Entering Gaussian System, Link 0=g16 Input=Isavuconazole_GALJUC_2113413_B3LYP_6311Gdp_opt_dmso.com Output=Isavuconazole_GALJUC_2113413_B3LYP_6311Gdp_opt_dmso.log Initial command: /opt/g16/l1.exe "/tmp/Gau-94579.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= 94581. 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 15-Feb-2024 ****************************************** %mem=3000mb %nproc=4 Will use up to 4 processors via shared memory. -------------------------------------------------------------- # b3lyp/6-311++g(d,p) nosymm opt freq scrf(cpcm, solvent=dmso) -------------------------------------------------------------- 1/18=20,19=15,26=3,38=1/1,3; 2/9=110,12=2,15=1,17=6,18=5,40=1/2; 3/5=4,6=6,7=1111,11=2,25=1,30=1,70=2101,71=1,72=21,74=-5/1,2,3; 4//1; 5/5=2,38=5,53=21/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/30=1/1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110,15=1/2; 99//99; 2/9=110,15=1/2; 3/5=4,6=6,7=1111,11=2,25=1,30=1,70=2105,71=1,72=21,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=21/2; 7/30=1/1,2,3,16; 1/18=20,19=15,26=3/3(-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 -2.93946 8.03145 6.72138 F -2.03537 10.78935 2.73704 F 2.38063 9.35941 -0.09795 O 1.117 8.46171 4.43604 N 1.1077 11.25936 5.09084 N 2.05861 11.06255 6.04208 N 2.69917 12.6945 4.61096 N -0.47198 7.36666 6.5058 N 3.72182 4.0853 11.99373 C 2.98676 11.94208 5.70904 C 1.51487 12.23829 4.2502 C -0.1086 10.46713 5.08681 C -0.04329 9.21495 4.15366 C -1.33353 8.33736 4.37873 C -1.36431 7.10365 3.45389 C -1.44225 7.89619 5.81916 C -2.15558 7.31928 8.08528 C -0.84558 7.03713 7.79676 C 2.95704 4.58827 11.28801 C 0.13613 6.42023 8.70613 C -0.07241 6.39308 10.09389 C 0.84585 5.79364 10.94173 C 2.00767 5.20822 10.41653 C 2.23114 5.23933 9.03306 C 1.30525 5.83992 8.19222 C 0.06334 9.65239 2.68853 C 1.18556 9.30503 1.92972 C 1.28269 9.71359 0.60985 C 0.30352 10.46893 -0.01438 C -0.81938 10.82442 0.72778 C -0.91428 10.41433 2.04674 H 3.89682 12.04914 6.2791 H 0.92613 12.57998 3.41306 H 0.99949 8.04737 5.30813 H -2.20132 8.96082 4.15493 H -2.70133 7.13195 8.99582 H -0.95095 6.86125 10.52115 H 0.67659 5.78265 12.01125 H 3.1288 4.79165 8.62497 H 1.47989 5.85799 7.12474 H 1.97487 8.72113 2.38079 H 0.41919 10.76889 -1.04777 H -1.61927 11.41286 0.29644 H -0.94568 11.10539 4.80333 H -0.25486 10.14214 6.11576 H -0.48559 6.4787 3.6169 H -2.25677 6.50612 3.65208 H -1.38408 7.40728 2.406 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,16) 1.7533 estimate D2E/DX2 ! ! R2 R(1,17) 1.7268 estimate D2E/DX2 ! ! R3 R(2,31) 1.3689 estimate D2E/DX2 ! ! R4 R(3,28) 1.3535 estimate D2E/DX2 ! ! R5 R(4,13) 1.4119 estimate D2E/DX2 ! ! R6 R(4,34) 0.9726 estimate D2E/DX2 ! ! R7 R(5,6) 1.3593 estimate D2E/DX2 ! ! R8 R(5,11) 1.3531 estimate D2E/DX2 ! ! R9 R(5,12) 1.4516 estimate D2E/DX2 ! ! R10 R(6,10) 1.3213 estimate D2E/DX2 ! ! R11 R(7,10) 1.3618 estimate D2E/DX2 ! ! R12 R(7,11) 1.3194 estimate D2E/DX2 ! ! R13 R(8,16) 1.3013 estimate D2E/DX2 ! ! R14 R(8,18) 1.3837 estimate D2E/DX2 ! ! R15 R(9,19) 1.1558 estimate D2E/DX2 ! ! R16 R(10,32) 1.0792 estimate D2E/DX2 ! ! R17 R(11,33) 1.079 estimate D2E/DX2 ! ! R18 R(12,13) 1.563 estimate D2E/DX2 ! ! R19 R(12,44) 1.0902 estimate D2E/DX2 ! ! R20 R(12,45) 1.0889 estimate D2E/DX2 ! ! R21 R(13,14) 1.5766 estimate D2E/DX2 ! ! R22 R(13,26) 1.5327 estimate D2E/DX2 ! ! R23 R(14,15) 1.5422 estimate D2E/DX2 ! ! R24 R(14,16) 1.5104 estimate D2E/DX2 ! ! R25 R(14,35) 1.0917 estimate D2E/DX2 ! ! R26 R(15,46) 1.0905 estimate D2E/DX2 ! ! R27 R(15,47) 1.0922 estimate D2E/DX2 ! ! R28 R(15,48) 1.0912 estimate D2E/DX2 ! ! R29 R(17,18) 1.3708 estimate D2E/DX2 ! ! R30 R(17,36) 1.078 estimate D2E/DX2 ! ! R31 R(18,20) 1.4735 estimate D2E/DX2 ! ! R32 R(19,23) 1.4301 estimate D2E/DX2 ! ! R33 R(20,21) 1.4036 estimate D2E/DX2 ! ! R34 R(20,25) 1.4027 estimate D2E/DX2 ! ! R35 R(21,22) 1.3861 estimate D2E/DX2 ! ! R36 R(21,37) 1.0833 estimate D2E/DX2 ! ! R37 R(22,23) 1.403 estimate D2E/DX2 ! ! R38 R(22,38) 1.0829 estimate D2E/DX2 ! ! R39 R(23,24) 1.4017 estimate D2E/DX2 ! ! R40 R(24,25) 1.3874 estimate D2E/DX2 ! ! R41 R(24,39) 1.0829 estimate D2E/DX2 ! ! R42 R(25,40) 1.0818 estimate D2E/DX2 ! ! R43 R(26,27) 1.3985 estimate D2E/DX2 ! ! R44 R(26,31) 1.3958 estimate D2E/DX2 ! ! R45 R(27,28) 1.3851 estimate D2E/DX2 ! ! R46 R(27,41) 1.0805 estimate D2E/DX2 ! ! R47 R(28,29) 1.3853 estimate D2E/DX2 ! ! R48 R(29,30) 1.3921 estimate D2E/DX2 ! ! R49 R(29,42) 1.0822 estimate D2E/DX2 ! ! R50 R(30,31) 1.3845 estimate D2E/DX2 ! ! R51 R(30,43) 1.0827 estimate D2E/DX2 ! ! A1 A(16,1,17) 89.2544 estimate D2E/DX2 ! ! A2 A(13,4,34) 107.8976 estimate D2E/DX2 ! ! A3 A(6,5,11) 109.2084 estimate D2E/DX2 ! ! A4 A(6,5,12) 120.6027 estimate D2E/DX2 ! ! A5 A(11,5,12) 130.1878 estimate D2E/DX2 ! ! A6 A(5,6,10) 102.6283 estimate D2E/DX2 ! ! A7 A(10,7,11) 102.6493 estimate D2E/DX2 ! ! A8 A(16,8,18) 112.823 estimate D2E/DX2 ! ! A9 A(6,10,7) 115.0021 estimate D2E/DX2 ! ! A10 A(6,10,32) 121.6846 estimate D2E/DX2 ! ! A11 A(7,10,32) 123.3119 estimate D2E/DX2 ! ! A12 A(5,11,7) 110.5116 estimate D2E/DX2 ! ! A13 A(5,11,33) 123.1587 estimate D2E/DX2 ! ! A14 A(7,11,33) 126.3287 estimate D2E/DX2 ! ! A15 A(5,12,13) 113.8213 estimate D2E/DX2 ! ! A16 A(5,12,44) 108.9405 estimate D2E/DX2 ! ! A17 A(5,12,45) 105.8318 estimate D2E/DX2 ! ! A18 A(13,12,44) 110.2355 estimate D2E/DX2 ! ! A19 A(13,12,45) 109.3082 estimate D2E/DX2 ! ! A20 A(44,12,45) 108.5011 estimate D2E/DX2 ! ! A21 A(4,13,12) 110.0195 estimate D2E/DX2 ! ! A22 A(4,13,14) 110.3055 estimate D2E/DX2 ! ! A23 A(4,13,26) 106.635 estimate D2E/DX2 ! ! A24 A(12,13,14) 109.0578 estimate D2E/DX2 ! ! A25 A(12,13,26) 110.1786 estimate D2E/DX2 ! ! A26 A(14,13,26) 110.6261 estimate D2E/DX2 ! ! A27 A(13,14,15) 112.0878 estimate D2E/DX2 ! ! A28 A(13,14,16) 110.9564 estimate D2E/DX2 ! ! A29 A(13,14,35) 107.6598 estimate D2E/DX2 ! ! A30 A(15,14,16) 109.683 estimate D2E/DX2 ! ! A31 A(15,14,35) 108.5446 estimate D2E/DX2 ! ! A32 A(16,14,35) 107.7639 estimate D2E/DX2 ! ! A33 A(14,15,46) 110.6534 estimate D2E/DX2 ! ! A34 A(14,15,47) 110.1917 estimate D2E/DX2 ! ! A35 A(14,15,48) 110.7122 estimate D2E/DX2 ! ! A36 A(46,15,47) 108.5284 estimate D2E/DX2 ! ! A37 A(46,15,48) 108.5185 estimate D2E/DX2 ! ! A38 A(47,15,48) 108.1618 estimate D2E/DX2 ! ! A39 A(1,16,8) 113.365 estimate D2E/DX2 ! ! A40 A(1,16,14) 121.9852 estimate D2E/DX2 ! ! A41 A(8,16,14) 124.6399 estimate D2E/DX2 ! ! A42 A(1,17,18) 110.6382 estimate D2E/DX2 ! ! A43 A(1,17,36) 120.5978 estimate D2E/DX2 ! ! A44 A(18,17,36) 128.7456 estimate D2E/DX2 ! ! A45 A(8,18,17) 113.915 estimate D2E/DX2 ! ! A46 A(8,18,20) 119.708 estimate D2E/DX2 ! ! A47 A(17,18,20) 126.3689 estimate D2E/DX2 ! ! A48 A(18,20,21) 121.284 estimate D2E/DX2 ! ! A49 A(18,20,25) 120.1569 estimate D2E/DX2 ! ! A50 A(21,20,25) 118.5588 estimate D2E/DX2 ! ! A51 A(20,21,22) 120.977 estimate D2E/DX2 ! ! A52 A(20,21,37) 120.1382 estimate D2E/DX2 ! ! A53 A(22,21,37) 118.8742 estimate D2E/DX2 ! ! A54 A(21,22,23) 120.0042 estimate D2E/DX2 ! ! A55 A(21,22,38) 120.3284 estimate D2E/DX2 ! ! A56 A(23,22,38) 119.6646 estimate D2E/DX2 ! ! A57 A(19,23,22) 120.1659 estimate D2E/DX2 ! ! A58 A(19,23,24) 120.3475 estimate D2E/DX2 ! ! A59 A(22,23,24) 119.4864 estimate D2E/DX2 ! ! A60 A(23,24,25) 120.0898 estimate D2E/DX2 ! ! A61 A(23,24,39) 119.6627 estimate D2E/DX2 ! ! A62 A(25,24,39) 120.2475 estimate D2E/DX2 ! ! A63 A(20,25,24) 120.8797 estimate D2E/DX2 ! ! A64 A(20,25,40) 119.2844 estimate D2E/DX2 ! ! A65 A(24,25,40) 119.8349 estimate D2E/DX2 ! ! A66 A(13,26,27) 120.2375 estimate D2E/DX2 ! ! A67 A(13,26,31) 123.1335 estimate D2E/DX2 ! ! A68 A(27,26,31) 116.6245 estimate D2E/DX2 ! ! A69 A(26,27,28) 120.0036 estimate D2E/DX2 ! ! A70 A(26,27,41) 119.5983 estimate D2E/DX2 ! ! A71 A(28,27,41) 120.3977 estimate D2E/DX2 ! ! A72 A(3,28,27) 118.5571 estimate D2E/DX2 ! ! A73 A(3,28,29) 118.7134 estimate D2E/DX2 ! ! A74 A(27,28,29) 122.7295 estimate D2E/DX2 ! ! A75 A(28,29,30) 117.9791 estimate D2E/DX2 ! ! A76 A(28,29,42) 120.3883 estimate D2E/DX2 ! ! A77 A(30,29,42) 121.6326 estimate D2E/DX2 ! ! A78 A(29,30,31) 119.1776 estimate D2E/DX2 ! ! A79 A(29,30,43) 121.4886 estimate D2E/DX2 ! ! A80 A(31,30,43) 119.3338 estimate D2E/DX2 ! ! A81 A(2,31,26) 119.4248 estimate D2E/DX2 ! ! A82 A(2,31,30) 117.0896 estimate D2E/DX2 ! ! A83 A(26,31,30) 123.4856 estimate D2E/DX2 ! ! A84 L(9,19,23,38,-1) 179.8982 estimate D2E/DX2 ! ! A85 L(9,19,23,38,-2) 180.1696 estimate D2E/DX2 ! ! D1 D(17,1,16,8) -0.0945 estimate D2E/DX2 ! ! D2 D(17,1,16,14) 178.8131 estimate D2E/DX2 ! ! D3 D(16,1,17,18) 0.4525 estimate D2E/DX2 ! ! D4 D(16,1,17,36) -178.1223 estimate D2E/DX2 ! ! D5 D(34,4,13,12) 70.1038 estimate D2E/DX2 ! ! D6 D(34,4,13,14) -50.2519 estimate D2E/DX2 ! ! D7 D(34,4,13,26) -170.4222 estimate D2E/DX2 ! ! D8 D(11,5,6,10) -0.0952 estimate D2E/DX2 ! ! D9 D(12,5,6,10) 179.5665 estimate D2E/DX2 ! ! D10 D(6,5,11,7) 0.0207 estimate D2E/DX2 ! ! D11 D(6,5,11,33) -179.6366 estimate D2E/DX2 ! ! D12 D(12,5,11,7) -179.5982 estimate D2E/DX2 ! ! D13 D(12,5,11,33) 0.7446 estimate D2E/DX2 ! ! D14 D(6,5,12,13) -94.8779 estimate D2E/DX2 ! ! D15 D(6,5,12,44) 141.67 estimate D2E/DX2 ! ! D16 D(6,5,12,45) 25.1809 estimate D2E/DX2 ! ! D17 D(11,5,12,13) 84.704 estimate D2E/DX2 ! ! D18 D(11,5,12,44) -38.7481 estimate D2E/DX2 ! ! D19 D(11,5,12,45) -155.2372 estimate D2E/DX2 ! ! D20 D(5,6,10,7) 0.1428 estimate D2E/DX2 ! ! D21 D(5,6,10,32) 179.7301 estimate D2E/DX2 ! ! D22 D(11,7,10,6) -0.1319 estimate D2E/DX2 ! ! D23 D(11,7,10,32) -179.7116 estimate D2E/DX2 ! ! D24 D(10,7,11,5) 0.0615 estimate D2E/DX2 ! ! D25 D(10,7,11,33) 179.7054 estimate D2E/DX2 ! ! D26 D(18,8,16,1) -0.2926 estimate D2E/DX2 ! ! D27 D(18,8,16,14) -179.1664 estimate D2E/DX2 ! ! D28 D(16,8,18,17) 0.6611 estimate D2E/DX2 ! ! D29 D(16,8,18,20) 179.6936 estimate D2E/DX2 ! ! D30 D(5,12,13,4) 51.3987 estimate D2E/DX2 ! ! D31 D(5,12,13,14) 172.5052 estimate D2E/DX2 ! ! D32 D(5,12,13,26) -65.8922 estimate D2E/DX2 ! ! D33 D(44,12,13,4) 174.1439 estimate D2E/DX2 ! ! D34 D(44,12,13,14) -64.7496 estimate D2E/DX2 ! ! D35 D(44,12,13,26) 56.853 estimate D2E/DX2 ! ! D36 D(45,12,13,4) -66.6794 estimate D2E/DX2 ! ! D37 D(45,12,13,14) 54.4271 estimate D2E/DX2 ! ! D38 D(45,12,13,26) 176.0297 estimate D2E/DX2 ! ! D39 D(4,13,14,15) -61.0284 estimate D2E/DX2 ! ! D40 D(4,13,14,16) 61.9732 estimate D2E/DX2 ! ! D41 D(4,13,14,35) 179.6701 estimate D2E/DX2 ! ! D42 D(12,13,14,15) 178.0398 estimate D2E/DX2 ! ! D43 D(12,13,14,16) -58.9586 estimate D2E/DX2 ! ! D44 D(12,13,14,35) 58.7383 estimate D2E/DX2 ! ! D45 D(26,13,14,15) 56.7092 estimate D2E/DX2 ! ! D46 D(26,13,14,16) 179.7108 estimate D2E/DX2 ! ! D47 D(26,13,14,35) -62.5923 estimate D2E/DX2 ! ! D48 D(4,13,26,27) -1.2074 estimate D2E/DX2 ! ! D49 D(4,13,26,31) 179.593 estimate D2E/DX2 ! ! D50 D(12,13,26,27) 118.1633 estimate D2E/DX2 ! ! D51 D(12,13,26,31) -61.0362 estimate D2E/DX2 ! ! D52 D(14,13,26,27) -121.171 estimate D2E/DX2 ! ! D53 D(14,13,26,31) 59.6294 estimate D2E/DX2 ! ! D54 D(13,14,15,46) 58.6021 estimate D2E/DX2 ! ! D55 D(13,14,15,47) 178.6326 estimate D2E/DX2 ! ! D56 D(13,14,15,48) -61.756 estimate D2E/DX2 ! ! D57 D(16,14,15,46) -65.1157 estimate D2E/DX2 ! ! D58 D(16,14,15,47) 54.9148 estimate D2E/DX2 ! ! D59 D(16,14,15,48) 174.5262 estimate D2E/DX2 ! ! D60 D(35,14,15,46) 177.3827 estimate D2E/DX2 ! ! D61 D(35,14,15,47) -62.5868 estimate D2E/DX2 ! ! D62 D(35,14,15,48) 57.0246 estimate D2E/DX2 ! ! D63 D(13,14,16,1) 132.9741 estimate D2E/DX2 ! ! D64 D(13,14,16,8) -48.2447 estimate D2E/DX2 ! ! D65 D(15,14,16,1) -102.6477 estimate D2E/DX2 ! ! D66 D(15,14,16,8) 76.1334 estimate D2E/DX2 ! ! D67 D(35,14,16,1) 15.3406 estimate D2E/DX2 ! ! D68 D(35,14,16,8) -165.8783 estimate D2E/DX2 ! ! D69 D(1,17,18,8) -0.7169 estimate D2E/DX2 ! ! D70 D(1,17,18,20) -179.6733 estimate D2E/DX2 ! ! D71 D(36,17,18,8) 177.7102 estimate D2E/DX2 ! ! D72 D(36,17,18,20) -1.2462 estimate D2E/DX2 ! ! D73 D(8,18,20,21) 162.9871 estimate D2E/DX2 ! ! D74 D(8,18,20,25) -17.2384 estimate D2E/DX2 ! ! D75 D(17,18,20,21) -18.1113 estimate D2E/DX2 ! ! D76 D(17,18,20,25) 161.6633 estimate D2E/DX2 ! ! D77 D(18,20,21,22) 179.0399 estimate D2E/DX2 ! ! D78 D(18,20,21,37) -2.1642 estimate D2E/DX2 ! ! D79 D(25,20,21,22) -0.7381 estimate D2E/DX2 ! ! D80 D(25,20,21,37) 178.0577 estimate D2E/DX2 ! ! D81 D(18,20,25,24) -179.1398 estimate D2E/DX2 ! ! D82 D(18,20,25,40) 0.4789 estimate D2E/DX2 ! ! D83 D(21,20,25,24) 0.6408 estimate D2E/DX2 ! ! D84 D(21,20,25,40) -179.7405 estimate D2E/DX2 ! ! D85 D(20,21,22,23) 0.3243 estimate D2E/DX2 ! ! D86 D(20,21,22,38) 179.7238 estimate D2E/DX2 ! ! D87 D(37,21,22,23) -178.4865 estimate D2E/DX2 ! ! D88 D(37,21,22,38) 0.913 estimate D2E/DX2 ! ! D89 D(21,22,23,19) -179.9694 estimate D2E/DX2 ! ! D90 D(21,22,23,24) 0.1989 estimate D2E/DX2 ! ! D91 D(38,22,23,19) 0.6271 estimate D2E/DX2 ! ! D92 D(38,22,23,24) -179.2047 estimate D2E/DX2 ! ! D93 D(19,23,24,25) 179.8741 estimate D2E/DX2 ! ! D94 D(19,23,24,39) -0.0632 estimate D2E/DX2 ! ! D95 D(22,23,24,25) -0.2944 estimate D2E/DX2 ! ! D96 D(22,23,24,39) 179.7682 estimate D2E/DX2 ! ! D97 D(23,24,25,20) -0.1316 estimate D2E/DX2 ! ! D98 D(23,24,25,40) -179.7482 estimate D2E/DX2 ! ! D99 D(39,24,25,20) 179.8054 estimate D2E/DX2 ! ! D100 D(39,24,25,40) 0.1888 estimate D2E/DX2 ! ! D101 D(13,26,27,28) -179.3929 estimate D2E/DX2 ! ! D102 D(13,26,27,41) 0.361 estimate D2E/DX2 ! ! D103 D(31,26,27,28) -0.1428 estimate D2E/DX2 ! ! D104 D(31,26,27,41) 179.6112 estimate D2E/DX2 ! ! D105 D(13,26,31,2) -0.6077 estimate D2E/DX2 ! ! D106 D(13,26,31,30) 179.3489 estimate D2E/DX2 ! ! D107 D(27,26,31,2) -179.8341 estimate D2E/DX2 ! ! D108 D(27,26,31,30) 0.1224 estimate D2E/DX2 ! ! D109 D(26,27,28,3) -179.9098 estimate D2E/DX2 ! ! D110 D(26,27,28,29) 0.0989 estimate D2E/DX2 ! ! D111 D(41,27,28,3) 0.3383 estimate D2E/DX2 ! ! D112 D(41,27,28,29) -179.653 estimate D2E/DX2 ! ! D113 D(3,28,29,30) 179.9865 estimate D2E/DX2 ! ! D114 D(3,28,29,42) -0.0844 estimate D2E/DX2 ! ! D115 D(27,28,29,30) -0.0223 estimate D2E/DX2 ! ! D116 D(27,28,29,42) 179.9068 estimate D2E/DX2 ! ! D117 D(28,29,30,31) -0.0031 estimate D2E/DX2 ! ! D118 D(28,29,30,43) -179.9445 estimate D2E/DX2 ! ! D119 D(42,29,30,31) -179.9313 estimate D2E/DX2 ! ! D120 D(42,29,30,43) 0.1274 estimate D2E/DX2 ! ! D121 D(29,30,31,2) 179.9072 estimate D2E/DX2 ! ! D122 D(29,30,31,26) -0.0503 estimate D2E/DX2 ! ! D123 D(43,30,31,2) -0.1502 estimate D2E/DX2 ! ! D124 D(43,30,31,26) 179.8923 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 270 maximum allowed number of steps= 288. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.939455 8.031448 6.721384 2 9 0 -2.035367 10.789353 2.737043 3 9 0 2.380631 9.359408 -0.097947 4 8 0 1.116996 8.461709 4.436044 5 7 0 1.107697 11.259360 5.090841 6 7 0 2.058605 11.062552 6.042082 7 7 0 2.699167 12.694503 4.610961 8 7 0 -0.471983 7.366659 6.505804 9 7 0 3.721823 4.085302 11.993728 10 6 0 2.986760 11.942083 5.709041 11 6 0 1.514866 12.238292 4.250202 12 6 0 -0.108601 10.467133 5.086811 13 6 0 -0.043290 9.214950 4.153657 14 6 0 -1.333525 8.337358 4.378734 15 6 0 -1.364308 7.103649 3.453890 16 6 0 -1.442252 7.896187 5.819157 17 6 0 -2.155584 7.319277 8.085283 18 6 0 -0.845581 7.037134 7.796762 19 6 0 2.957036 4.588269 11.288014 20 6 0 0.136134 6.420226 8.706134 21 6 0 -0.072413 6.393075 10.093886 22 6 0 0.845845 5.793640 10.941729 23 6 0 2.007674 5.208218 10.416528 24 6 0 2.231142 5.239334 9.033063 25 6 0 1.305247 5.839919 8.192219 26 6 0 0.063344 9.652394 2.688531 27 6 0 1.185557 9.305032 1.929724 28 6 0 1.282690 9.713586 0.609852 29 6 0 0.303517 10.468925 -0.014377 30 6 0 -0.819381 10.824415 0.727776 31 6 0 -0.914277 10.414335 2.046737 32 1 0 3.896819 12.049142 6.279100 33 1 0 0.926127 12.579984 3.413057 34 1 0 0.999487 8.047374 5.308125 35 1 0 -2.201315 8.960815 4.154927 36 1 0 -2.701334 7.131948 8.995815 37 1 0 -0.950945 6.861245 10.521147 38 1 0 0.676587 5.782651 12.011249 39 1 0 3.128803 4.791653 8.624974 40 1 0 1.479890 5.857989 7.124745 41 1 0 1.974865 8.721127 2.380790 42 1 0 0.419188 10.768886 -1.047765 43 1 0 -1.619269 11.412855 0.296437 44 1 0 -0.945677 11.105390 4.803328 45 1 0 -0.254860 10.142138 6.115756 46 1 0 -0.485589 6.478696 3.616903 47 1 0 -2.256770 6.506115 3.652082 48 1 0 -1.384080 7.407277 2.405998 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.929340 0.000000 3 F 8.750432 5.439021 0.000000 4 O 4.675756 4.271056 4.791629 0.000000 5 N 5.427479 3.954760 5.670423 2.873273 0.000000 6 N 5.884696 5.268636 6.379997 3.198495 1.359345 7 N 7.615250 5.436633 5.779112 4.522213 2.196064 8 N 2.564535 5.325651 7.464448 2.829822 4.432903 9 N 9.367086 12.797490 13.259849 9.113542 10.293231 10 C 7.172024 5.948388 6.384255 4.150848 2.092644 11 C 6.606455 4.122284 5.286201 3.802028 1.353059 12 C 4.076533 3.055759 5.857051 2.438711 1.451558 13 C 4.047428 2.907561 4.896162 1.411870 2.526400 14 C 2.856677 3.033152 5.905947 2.454343 3.873597 15 C 3.744118 3.814263 5.632811 2.994298 5.104934 16 C 1.753262 4.268679 7.194968 2.963540 4.282945 17 C 1.726807 6.376484 9.576254 5.033078 5.927895 18 C 2.555270 6.410577 8.838995 4.144339 5.381867 19 C 8.214511 11.683177 12.358645 8.083241 9.291311 20 C 3.999315 7.709393 9.549262 4.833571 6.118128 21 C 4.719954 8.792246 10.894495 6.140449 7.078407 22 C 6.094882 10.028729 11.702338 7.036764 8.010964 23 C 6.789610 10.318417 11.310423 6.866200 8.111055 24 C 6.314652 9.415183 10.018618 5.723426 7.283128 25 C 4.998365 8.087988 9.070287 4.584547 6.247232 26 C 5.282818 2.387387 3.635948 2.362565 3.073126 27 C 6.449631 3.637214 2.354274 2.645285 3.717273 28 C 7.616227 4.085550 1.353475 4.029193 4.743343 29 C 7.863119 3.625378 2.356356 4.949435 5.228264 30 C 6.943970 2.348831 3.614988 4.804497 4.789483 31 C 5.624217 1.368943 4.070499 3.694267 3.750869 32 H 7.941796 7.023109 7.085212 4.898362 3.132877 33 H 6.824729 3.526160 4.981450 4.247720 2.142889 34 H 4.184832 4.831071 5.731894 0.972629 3.221145 35 H 2.827592 2.319803 6.264187 3.367391 4.136279 36 H 2.457405 7.279584 10.652908 6.094212 6.840546 37 H 4.445419 8.786255 11.406374 6.623167 7.284892 38 H 6.790841 10.882677 12.740863 8.047052 8.835850 39 H 7.137484 9.864522 9.874892 5.921471 7.642395 40 H 4.941380 7.478456 8.077038 3.760341 5.783606 41 H 6.592947 4.526194 2.591560 2.242165 3.813002 42 H 8.895714 4.511101 2.595388 5.990172 6.196539 43 H 7.379482 2.553126 4.513467 5.773453 5.517809 44 H 4.135603 2.357295 6.175376 3.373213 2.079114 45 H 3.468263 3.873602 6.794747 2.743586 2.038430 46 H 4.250917 4.664518 5.505800 2.677986 5.250314 47 H 3.494755 4.385481 6.611315 3.977592 5.998583 48 H 4.629399 3.460087 4.924795 3.389439 5.315626 6 7 8 9 10 6 N 0.000000 7 N 2.263115 0.000000 8 N 4.503170 6.483251 0.000000 9 N 9.320429 11.387248 7.646739 0.000000 10 C 1.321349 1.361846 5.790703 10.087944 0.000000 11 C 2.211075 1.319411 5.724344 11.458800 2.093424 12 C 2.442099 3.615408 3.429071 10.154084 3.484811 13 C 3.376055 4.453929 3.022011 10.097330 4.363219 14 C 4.658321 5.941485 2.491774 10.080906 5.781749 15 C 5.838492 7.007731 3.190548 10.387877 6.886795 16 C 4.725628 6.452513 1.301271 8.905944 5.999796 17 C 5.995512 8.033217 2.309007 7.763920 7.311673 18 C 5.264712 7.397323 1.383739 6.869426 6.565359 19 C 8.381129 10.505264 6.507469 1.155815 9.230623 20 C 5.687201 7.918720 2.471233 5.396046 6.899242 21 C 6.539294 8.800688 3.739232 4.830263 7.705640 22 C 7.296490 9.546483 4.887585 3.506618 8.352718 23 C 7.308324 9.498802 5.108946 2.585886 8.274296 24 C 6.548710 8.680644 4.268423 3.509908 7.519769 25 C 5.697941 7.858355 2.886776 4.834252 6.799269 26 C 4.149207 4.460687 4.481376 11.443936 4.786702 27 C 4.556597 4.579144 5.238820 11.617332 4.947889 28 C 5.650741 5.186632 6.584010 12.931341 5.819947 29 C 6.333516 5.664458 7.262108 14.022484 6.490570 30 C 6.048253 5.563860 6.742579 13.890999 6.367801 31 C 5.022051 4.983110 5.419154 12.668572 5.564582 32 H 2.099659 2.152568 6.408079 9.803588 1.079183 33 H 3.239889 2.142839 6.220816 12.393686 3.150344 34 H 3.278982 4.997075 2.015696 8.234465 4.390757 35 H 5.111318 6.177630 3.325439 10.968181 6.182180 36 H 6.843333 8.906985 3.350410 7.715341 8.142155 37 H 6.838888 9.070861 4.075270 5.631085 8.029745 38 H 8.088157 10.326122 5.842792 3.486368 9.110067 39 H 6.865918 8.874228 4.907871 3.492722 7.723438 40 H 5.347387 7.385369 2.543419 5.645855 6.425813 41 H 4.346762 4.613675 4.983712 10.814403 4.740859 42 H 7.282847 6.397459 8.332211 15.021925 7.322789 43 H 6.830952 6.237518 7.499614 14.800234 7.126841 44 H 3.249932 3.980851 4.135326 11.080119 4.121217 45 H 2.490926 4.183928 2.811150 9.330050 3.730056 46 H 5.776344 7.054579 3.022319 9.674805 6.803150 47 H 6.715332 7.986044 3.474152 10.544523 7.827863 48 H 6.199534 7.034879 4.200236 11.359152 7.111877 11 12 13 14 15 11 C 0.000000 12 C 2.544123 0.000000 13 C 3.402612 1.563011 0.000000 14 C 4.831888 2.556903 1.576558 0.000000 15 C 5.940397 3.944142 2.586959 1.542181 0.000000 16 C 5.482704 2.987427 2.543643 1.510388 2.495732 17 C 7.237179 4.805203 4.849025 3.930747 4.703447 18 C 6.723232 4.433043 4.319580 3.689388 4.374247 19 C 10.494451 9.078221 9.017050 8.955598 9.293796 20 C 7.456951 5.434782 5.344878 4.955975 5.504949 21 C 8.416333 6.455235 6.576484 6.167139 6.801724 22 C 9.314379 7.551991 7.653355 7.368382 7.916352 23 C 9.364207 7.780790 7.712581 7.576944 7.965002 24 C 8.507304 6.955371 6.692321 6.630790 6.894208 25 C 7.518152 5.749229 5.433173 5.267161 5.583484 26 C 3.351507 2.538722 1.532750 2.556824 3.019945 27 C 3.754607 3.604514 2.542451 3.644148 3.697429 28 C 4.436236 4.748335 3.816466 4.789891 4.680483 29 C 4.773328 5.117808 4.366376 5.150040 5.112299 30 C 4.455922 4.431032 3.863852 4.447391 4.644647 31 C 3.752707 3.145465 2.576093 3.150843 3.625362 32 H 3.134630 4.468523 5.298548 6.689188 7.753655 33 H 1.078971 2.887257 3.579345 4.902901 5.936161 34 H 4.353000 2.670594 1.945100 2.528004 3.149021 35 H 4.955899 2.741688 2.172938 1.091718 2.154321 36 H 8.146897 5.755522 5.903439 4.964006 5.700997 37 H 8.620766 6.576015 6.848992 6.328864 7.083484 38 H 10.129751 8.396948 8.604688 8.295925 8.895992 39 H 8.786117 7.430374 7.044175 7.107387 7.230040 40 H 6.998035 5.284003 4.734620 4.647919 4.807942 41 H 4.009582 3.835612 2.731276 3.883877 3.862364 42 H 5.606079 6.164628 5.448247 6.199292 6.072867 43 H 5.112378 5.111183 4.710907 5.119129 5.348249 44 H 2.764722 1.090152 2.193203 2.827138 4.243839 45 H 3.317542 1.088917 2.180429 2.727269 4.189131 46 H 6.129913 4.267362 2.823264 2.180368 1.090544 47 H 6.887731 4.728926 3.533958 2.175742 1.092161 48 H 5.928211 4.263370 2.849511 2.181581 1.091173 16 17 18 19 20 16 C 0.000000 17 C 2.444789 0.000000 18 C 2.237166 1.370750 0.000000 19 C 7.759153 6.622294 5.713640 0.000000 20 C 3.606161 2.538842 1.473532 4.240243 0.000000 21 C 4.733826 3.038410 2.507864 3.723013 1.403597 22 C 5.991397 4.415363 3.781272 2.455598 2.427794 23 C 6.345312 5.217661 4.283593 1.430074 2.810173 24 C 5.557147 4.946495 3.771836 2.456748 2.427024 25 C 4.172339 3.765274 2.493145 3.725450 1.402744 26 C 3.892544 6.284267 5.810314 10.390858 6.831087 27 C 4.900807 7.279928 6.609918 10.628433 7.439296 28 C 6.153463 8.569511 7.958933 11.962251 8.815361 29 C 6.610356 9.031719 8.608804 13.014120 9.615992 30 C 5.906323 8.258592 8.019648 12.832360 9.163192 31 C 4.566287 6.898135 6.668807 11.590138 7.836060 32 H 6.779695 7.890849 7.064976 9.035322 7.191519 33 H 5.773776 7.681255 7.285534 11.402063 8.159863 34 H 2.499220 4.265818 3.258554 7.180284 3.865159 35 H 2.116429 4.259629 4.336073 9.828971 5.712420 36 H 3.501500 1.077963 2.211456 6.613746 2.939675 37 H 4.839545 2.755791 2.732089 4.585501 2.161136 38 H 6.877392 5.078939 4.653238 2.673961 3.409161 39 H 6.197200 5.882593 4.639380 2.676313 3.408065 40 H 3.794433 4.034187 2.692546 4.596407 2.150019 41 H 4.917274 7.181019 6.334311 9.868324 6.977468 42 H 7.672808 10.096624 9.682524 14.028975 10.683141 43 H 6.549712 8.815392 8.717821 13.723422 9.936337 44 H 3.402569 5.154586 5.051868 9.987752 6.192978 45 H 2.557766 3.931963 3.579914 8.240994 4.551435 46 H 2.788262 4.843746 4.232336 8.618081 5.127400 47 H 2.700362 4.508297 4.410420 9.442953 5.592567 48 H 3.448488 5.732124 5.430223 10.280190 6.555687 21 22 23 24 25 21 C 0.000000 22 C 1.386131 0.000000 23 C 2.415522 1.402997 0.000000 24 C 2.786185 2.422666 1.401742 0.000000 25 C 2.412523 2.788010 2.416609 1.387445 0.000000 26 C 8.092025 9.144264 9.124311 8.026676 6.809396 27 C 8.758740 9.677888 9.459683 8.251095 7.158224 28 C 10.139477 11.059136 10.816415 9.584830 8.514581 29 C 10.905543 11.924289 11.806056 10.626407 9.475198 30 C 10.388395 11.506803 11.550144 10.463107 9.223728 31 C 9.035257 10.176922 10.280800 9.245704 7.976122 32 H 7.892939 8.377342 8.214951 7.532083 6.995050 33 H 9.160153 10.136164 10.225521 9.336631 8.271191 34 H 5.175827 6.069631 5.930685 4.824648 3.644770 35 H 6.811516 8.085596 8.426460 7.569168 6.191583 36 H 2.943284 4.261470 5.281469 5.283247 4.285767 37 H 1.083307 2.131930 3.390703 3.869195 3.399620 38 H 2.147068 1.082886 2.155203 3.403149 3.870850 39 H 3.869113 3.403414 2.154094 1.082936 2.147439 40 H 3.392898 3.869822 3.396556 2.142146 1.081817 41 H 8.312823 9.117815 8.770102 7.512742 6.520924 42 H 11.980225 12.987805 12.840340 11.639683 10.509858 43 H 11.116697 12.287172 12.412432 11.369550 10.097217 44 H 7.138523 8.312894 8.660654 7.898952 6.654053 45 H 5.469395 6.588703 6.925263 6.223212 5.025408 46 H 6.490713 7.476302 7.352916 6.184774 4.954659 47 H 6.803016 7.954420 8.101096 7.120467 5.809012 48 H 7.864649 8.968561 8.972650 7.854158 6.570346 26 27 28 29 30 26 C 0.000000 27 C 1.398503 0.000000 28 C 2.410696 1.385068 0.000000 29 C 2.833746 2.431495 1.385272 0.000000 30 C 2.448958 2.788006 2.380452 1.392144 0.000000 31 C 1.395778 2.377719 2.717048 2.394618 1.384496 32 H 5.773397 5.813618 6.665498 7.417328 7.386454 33 H 3.136896 3.604565 4.025088 4.073269 3.652336 34 H 3.211655 3.609698 4.993019 5.888744 5.656840 35 H 2.785189 4.067052 5.027177 5.092315 4.138612 36 H 7.333343 8.352237 9.636476 10.067180 9.248596 37 H 8.376704 9.184187 10.552665 11.206529 10.565706 38 H 10.112569 10.691275 12.075242 12.911856 12.448858 39 H 8.262276 8.305009 9.585183 10.716905 10.693368 40 H 6.007005 6.241553 7.572869 8.579723 8.418625 41 H 2.148459 1.080469 2.144832 3.403678 3.868344 42 H 3.915749 3.405236 2.146390 1.082242 2.165567 43 H 3.413579 3.870090 3.377441 2.164420 1.082652 44 H 2.757116 4.005128 4.948533 5.017555 4.087178 45 H 3.476633 4.505376 5.732599 6.164179 5.460267 46 H 3.351949 3.691541 4.757487 5.452597 5.229125 47 H 4.026218 4.759209 5.663110 5.975103 5.409747 48 H 2.686152 3.229759 3.956876 4.252045 3.848655 31 32 33 34 35 31 C 0.000000 32 H 6.613028 0.000000 33 H 3.153403 4.161851 0.000000 34 H 4.461126 5.035025 4.913371 0.000000 35 H 2.865947 7.158010 4.840418 3.522694 0.000000 36 H 7.890331 8.665735 8.602718 5.304068 5.198939 37 H 9.189201 8.271037 9.314092 5.690930 6.819118 38 H 11.102921 9.082749 10.963344 7.082733 8.950131 39 H 9.551662 7.665776 9.626732 5.112259 8.110080 40 H 7.230387 6.699779 7.698604 2.885187 5.656732 41 H 3.365366 5.474159 4.129916 3.158258 4.543731 42 H 3.388182 8.210720 4.841074 6.938351 6.099521 43 H 2.134855 8.162374 4.189815 6.580377 4.608603 44 H 2.842066 5.149596 2.758792 3.659227 2.568317 45 H 4.131082 4.571628 3.826540 2.571710 3.004840 46 H 4.258926 7.571173 6.265797 2.743435 3.064980 47 H 4.433238 8.688672 6.861476 3.964993 2.506288 48 H 3.064667 8.027187 5.753966 3.809653 2.477924 36 37 38 39 40 36 H 0.000000 37 H 2.337473 0.000000 38 H 4.724806 2.456141 0.000000 39 H 6.293250 4.952073 4.296778 0.000000 40 H 4.754630 4.295466 4.952665 2.471168 0.000000 41 H 8.255355 8.847878 10.152138 7.467407 5.563063 42 H 11.128274 12.287662 13.980938 11.688935 9.593327 43 H 9.755829 11.211980 13.198749 11.651139 9.332048 44 H 6.037178 7.120832 9.105900 8.430281 6.229572 45 H 4.831275 5.536810 7.391181 6.809775 4.730893 46 H 5.853969 6.930475 8.502951 6.402399 4.068580 47 H 5.398591 7.001096 8.888400 7.528176 5.142187 48 H 6.725820 8.145023 9.957239 8.116851 5.733166 41 42 43 44 45 41 H 0.000000 42 H 4.285841 0.000000 43 H 4.950528 2.525249 0.000000 44 H 4.481402 6.017589 4.567311 0.000000 45 H 4.576125 7.222409 6.110712 1.768488 0.000000 46 H 3.551099 6.401834 6.054474 4.798498 4.440530 47 H 4.942590 6.886257 5.978533 4.919112 4.826800 48 H 3.606847 5.145937 4.533235 4.428931 4.745198 46 47 48 46 H 0.000000 47 H 1.771743 0.000000 48 H 1.770830 1.768165 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2271227 0.0707331 0.0648110 Standard basis: 6-311++G(d,p) (5D, 7F) 809 basis functions, 1283 primitive gaussians, 840 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.5873890461 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.05D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.34D-07 NBFU= 803 ExpMin= 3.60D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 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= 41114412. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 371. Iteration 1 A*A^-1 deviation from orthogonality is 3.12D-15 for 2851 2430. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 371. Iteration 1 A^-1*A deviation from orthogonality is 3.40D-15 for 2851 2430. Error on total polarization charges = 0.02236 SCF Done: E(RB3LYP) = -1795.82670046 A.U. after 16 cycles NFock= 16 Conv=0.28D-08 -V/T= 2.0034 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.90270 -24.70855 -24.70375 -19.13644 -14.41388 Alpha occ. eigenvalues -- -14.35166 -14.33866 -14.32974 -14.32053 -10.27827 Alpha occ. eigenvalues -- -10.27456 -10.27337 -10.26229 -10.24998 -10.23475 Alpha occ. eigenvalues -- -10.23286 -10.23085 -10.23008 -10.22949 -10.22131 Alpha occ. eigenvalues -- -10.21752 -10.21632 -10.21435 -10.20739 -10.20698 Alpha occ. eigenvalues -- -10.20361 -10.20193 -10.19990 -10.19918 -10.19738 Alpha occ. eigenvalues -- -10.17337 -7.98877 -5.95141 -5.94771 -5.94514 Alpha occ. eigenvalues -- -1.24473 -1.24315 -1.09555 -1.05347 -0.99279 Alpha occ. eigenvalues -- -0.93230 -0.92225 -0.89380 -0.89220 -0.85997 Alpha occ. eigenvalues -- -0.83673 -0.82153 -0.81293 -0.79041 -0.77746 Alpha occ. eigenvalues -- -0.77214 -0.75478 -0.74272 -0.68897 -0.67314 Alpha occ. eigenvalues -- -0.65687 -0.64905 -0.64070 -0.64045 -0.62133 Alpha occ. eigenvalues -- -0.61075 -0.60380 -0.57459 -0.57328 -0.55895 Alpha occ. eigenvalues -- -0.55386 -0.55049 -0.53487 -0.52992 -0.51148 Alpha occ. eigenvalues -- -0.50532 -0.49441 -0.49331 -0.48551 -0.48313 Alpha occ. eigenvalues -- -0.47547 -0.47144 -0.46303 -0.45708 -0.45532 Alpha occ. eigenvalues -- -0.44800 -0.44682 -0.44511 -0.44076 -0.43750 Alpha occ. eigenvalues -- -0.43073 -0.41980 -0.41599 -0.41519 -0.40384 Alpha occ. eigenvalues -- -0.39642 -0.39215 -0.39052 -0.38452 -0.38059 Alpha occ. eigenvalues -- -0.37580 -0.37400 -0.36746 -0.36521 -0.35524 Alpha occ. eigenvalues -- -0.35261 -0.34924 -0.31688 -0.31077 -0.30600 Alpha occ. eigenvalues -- -0.30057 -0.29885 -0.29806 -0.28377 -0.28136 Alpha occ. eigenvalues -- -0.27761 -0.26150 -0.24492 Alpha virt. eigenvalues -- -0.08024 -0.05093 -0.04227 -0.03387 -0.02507 Alpha virt. eigenvalues -- -0.01830 -0.01223 -0.00850 -0.00030 0.00407 Alpha virt. eigenvalues -- 0.00745 0.00806 0.01090 0.01124 0.01407 Alpha virt. eigenvalues -- 0.02093 0.02256 0.02372 0.02632 0.02874 Alpha virt. eigenvalues -- 0.03000 0.03428 0.03976 0.04301 0.04466 Alpha virt. eigenvalues -- 0.05075 0.05198 0.05462 0.05559 0.06056 Alpha virt. eigenvalues -- 0.06225 0.06439 0.07020 0.07213 0.07353 Alpha virt. eigenvalues -- 0.07695 0.07936 0.08286 0.08400 0.08758 Alpha virt. eigenvalues -- 0.09134 0.09283 0.09847 0.09929 0.10043 Alpha virt. eigenvalues -- 0.10316 0.10424 0.10638 0.10845 0.11113 Alpha virt. eigenvalues -- 0.11339 0.11621 0.11835 0.12054 0.12148 Alpha virt. eigenvalues -- 0.12421 0.12597 0.12750 0.12811 0.13003 Alpha virt. eigenvalues -- 0.13083 0.13320 0.13464 0.13555 0.13688 Alpha virt. eigenvalues -- 0.13968 0.14094 0.14393 0.14563 0.14907 Alpha virt. eigenvalues -- 0.14989 0.15089 0.15485 0.15574 0.15817 Alpha virt. eigenvalues -- 0.15991 0.16270 0.16337 0.16497 0.16807 Alpha virt. eigenvalues -- 0.17116 0.17285 0.17390 0.17662 0.17967 Alpha virt. eigenvalues -- 0.18393 0.18559 0.18679 0.18804 0.18909 Alpha virt. eigenvalues -- 0.19202 0.19384 0.19844 0.19969 0.20226 Alpha virt. eigenvalues -- 0.20511 0.20619 0.20815 0.21011 0.21212 Alpha virt. eigenvalues -- 0.21791 0.21991 0.22080 0.22352 0.22590 Alpha virt. eigenvalues -- 0.22837 0.22998 0.23282 0.23485 0.23659 Alpha virt. eigenvalues -- 0.24216 0.24382 0.24401 0.24543 0.24929 Alpha virt. eigenvalues -- 0.25031 0.25272 0.25388 0.25624 0.25837 Alpha virt. eigenvalues -- 0.26210 0.26358 0.26490 0.26720 0.26864 Alpha virt. eigenvalues -- 0.27150 0.27220 0.27367 0.27585 0.27905 Alpha virt. eigenvalues -- 0.28048 0.28313 0.28352 0.28889 0.29027 Alpha virt. eigenvalues -- 0.29260 0.29446 0.29655 0.29948 0.30190 Alpha virt. eigenvalues -- 0.30463 0.30695 0.30985 0.31177 0.31520 Alpha virt. eigenvalues -- 0.31681 0.31849 0.32261 0.32535 0.32917 Alpha virt. eigenvalues -- 0.33060 0.33356 0.33717 0.33865 0.34319 Alpha virt. eigenvalues -- 0.34534 0.34781 0.35227 0.35369 0.35694 Alpha virt. eigenvalues -- 0.36154 0.36407 0.36634 0.36889 0.37139 Alpha virt. eigenvalues -- 0.37647 0.37925 0.38318 0.38817 0.39121 Alpha virt. eigenvalues -- 0.39384 0.40021 0.40441 0.41063 0.41328 Alpha virt. eigenvalues -- 0.41514 0.42018 0.42382 0.42689 0.42982 Alpha virt. eigenvalues -- 0.43556 0.44155 0.44606 0.44830 0.45235 Alpha virt. eigenvalues -- 0.45750 0.46243 0.46352 0.47004 0.47729 Alpha virt. eigenvalues -- 0.48062 0.48834 0.49291 0.50172 0.50749 Alpha virt. eigenvalues -- 0.51204 0.52286 0.52449 0.53046 0.53827 Alpha virt. eigenvalues -- 0.54168 0.54523 0.55033 0.55413 0.55667 Alpha virt. eigenvalues -- 0.56844 0.57116 0.57384 0.57962 0.58332 Alpha virt. eigenvalues -- 0.58673 0.58882 0.59150 0.59770 0.60088 Alpha virt. eigenvalues -- 0.60197 0.60954 0.61075 0.61699 0.61988 Alpha virt. eigenvalues -- 0.62143 0.63233 0.63404 0.63540 0.63782 Alpha virt. eigenvalues -- 0.64464 0.64808 0.65056 0.65690 0.66222 Alpha virt. eigenvalues -- 0.66327 0.66601 0.67104 0.67369 0.68268 Alpha virt. eigenvalues -- 0.68557 0.69047 0.69573 0.69990 0.70314 Alpha virt. eigenvalues -- 0.70493 0.71251 0.71866 0.72186 0.72521 Alpha virt. eigenvalues -- 0.72595 0.73519 0.74285 0.74785 0.75065 Alpha virt. eigenvalues -- 0.75625 0.76360 0.76494 0.76945 0.76973 Alpha virt. eigenvalues -- 0.77242 0.77995 0.78219 0.78730 0.79210 Alpha virt. eigenvalues -- 0.79817 0.80478 0.80906 0.81106 0.81842 Alpha virt. eigenvalues -- 0.81932 0.83127 0.83373 0.83844 0.84750 Alpha virt. eigenvalues -- 0.85085 0.85670 0.86204 0.86501 0.87317 Alpha virt. eigenvalues -- 0.87818 0.88237 0.88340 0.88540 0.88808 Alpha virt. eigenvalues -- 0.89528 0.89655 0.89995 0.90532 0.91084 Alpha virt. eigenvalues -- 0.91374 0.91960 0.92654 0.94034 0.94079 Alpha virt. eigenvalues -- 0.94435 0.94902 0.95323 0.95653 0.96034 Alpha virt. eigenvalues -- 0.96189 0.97243 0.97425 0.97694 0.98716 Alpha virt. eigenvalues -- 0.99280 0.99432 0.99768 1.00140 1.00326 Alpha virt. eigenvalues -- 1.01253 1.02065 1.02842 1.03239 1.03599 Alpha virt. eigenvalues -- 1.04051 1.04343 1.05209 1.05292 1.05750 Alpha virt. eigenvalues -- 1.05983 1.06862 1.07075 1.07616 1.08368 Alpha virt. eigenvalues -- 1.08839 1.09456 1.11390 1.11563 1.12925 Alpha virt. eigenvalues -- 1.12931 1.13719 1.13987 1.14929 1.15756 Alpha virt. eigenvalues -- 1.17666 1.18079 1.18749 1.19447 1.22299 Alpha virt. eigenvalues -- 1.22910 1.24810 1.25074 1.26605 1.27332 Alpha virt. eigenvalues -- 1.27447 1.28422 1.28974 1.29429 1.29937 Alpha virt. eigenvalues -- 1.31159 1.31505 1.32955 1.33475 1.34160 Alpha virt. eigenvalues -- 1.34317 1.36098 1.36271 1.38259 1.39922 Alpha virt. eigenvalues -- 1.40683 1.42136 1.42818 1.44165 1.44199 Alpha virt. eigenvalues -- 1.44982 1.45514 1.46654 1.47012 1.48396 Alpha virt. eigenvalues -- 1.49037 1.49753 1.50625 1.50751 1.51334 Alpha virt. eigenvalues -- 1.51519 1.51938 1.52035 1.53260 1.53575 Alpha virt. eigenvalues -- 1.54399 1.54863 1.55365 1.55719 1.57069 Alpha virt. eigenvalues -- 1.57155 1.57575 1.57851 1.59529 1.59987 Alpha virt. eigenvalues -- 1.60580 1.61293 1.61619 1.62326 1.62753 Alpha virt. eigenvalues -- 1.62954 1.63798 1.65105 1.65502 1.66321 Alpha virt. eigenvalues -- 1.67155 1.67648 1.68520 1.68786 1.69366 Alpha virt. eigenvalues -- 1.69694 1.69914 1.70436 1.71593 1.72134 Alpha virt. eigenvalues -- 1.72722 1.73513 1.73803 1.74190 1.75005 Alpha virt. eigenvalues -- 1.75746 1.75899 1.76429 1.76987 1.77258 Alpha virt. eigenvalues -- 1.78485 1.79087 1.79681 1.81187 1.81686 Alpha virt. eigenvalues -- 1.82301 1.83585 1.84944 1.86502 1.87371 Alpha virt. eigenvalues -- 1.88405 1.88720 1.90472 1.90719 1.91251 Alpha virt. eigenvalues -- 1.91608 1.92175 1.92794 1.93072 1.94600 Alpha virt. eigenvalues -- 1.94740 1.95770 1.96135 1.96583 1.96802 Alpha virt. eigenvalues -- 1.97544 1.98214 1.98446 1.99471 2.00444 Alpha virt. eigenvalues -- 2.01615 2.02473 2.04728 2.04975 2.05420 Alpha virt. eigenvalues -- 2.05681 2.07632 2.07731 2.08306 2.08786 Alpha virt. eigenvalues -- 2.09181 2.09521 2.09795 2.10734 2.11754 Alpha virt. eigenvalues -- 2.12814 2.13483 2.14204 2.14618 2.15394 Alpha virt. eigenvalues -- 2.17748 2.17963 2.20408 2.20688 2.22171 Alpha virt. eigenvalues -- 2.22290 2.25146 2.25202 2.26809 2.27396 Alpha virt. eigenvalues -- 2.28875 2.29580 2.30765 2.31622 2.33422 Alpha virt. eigenvalues -- 2.34125 2.34482 2.35237 2.36882 2.38015 Alpha virt. eigenvalues -- 2.39872 2.40968 2.41788 2.43198 2.44158 Alpha virt. eigenvalues -- 2.45047 2.45581 2.45726 2.46221 2.47199 Alpha virt. eigenvalues -- 2.50777 2.53054 2.54049 2.55962 2.57082 Alpha virt. eigenvalues -- 2.59272 2.60239 2.61367 2.61532 2.61585 Alpha virt. eigenvalues -- 2.62583 2.63341 2.63466 2.63579 2.64789 Alpha virt. eigenvalues -- 2.65350 2.66276 2.67512 2.67743 2.68937 Alpha virt. eigenvalues -- 2.69765 2.70381 2.71046 2.71415 2.72709 Alpha virt. eigenvalues -- 2.73624 2.74021 2.74877 2.76020 2.76284 Alpha virt. eigenvalues -- 2.76778 2.76855 2.77854 2.78461 2.78624 Alpha virt. eigenvalues -- 2.80156 2.80388 2.80684 2.81761 2.82141 Alpha virt. eigenvalues -- 2.82694 2.83028 2.84370 2.84921 2.85285 Alpha virt. eigenvalues -- 2.86677 2.88312 2.88672 2.90505 2.90698 Alpha virt. eigenvalues -- 2.91045 2.91866 2.92823 2.93024 2.93782 Alpha virt. eigenvalues -- 2.95272 2.96579 2.97002 2.97837 2.98835 Alpha virt. eigenvalues -- 3.00171 3.00824 3.01646 3.02391 3.05386 Alpha virt. eigenvalues -- 3.06414 3.06946 3.07816 3.08243 3.08962 Alpha virt. eigenvalues -- 3.10406 3.13025 3.13553 3.13953 3.17132 Alpha virt. eigenvalues -- 3.18170 3.18971 3.19469 3.19733 3.20909 Alpha virt. eigenvalues -- 3.23229 3.24057 3.25663 3.27280 3.30392 Alpha virt. eigenvalues -- 3.34777 3.36324 3.37524 3.40789 3.42265 Alpha virt. eigenvalues -- 3.43375 3.47264 3.49590 3.52229 3.53648 Alpha virt. eigenvalues -- 3.54386 3.55197 3.57307 3.58232 3.61089 Alpha virt. eigenvalues -- 3.65836 3.67707 3.68983 3.69801 3.74553 Alpha virt. eigenvalues -- 3.77733 3.79127 3.80372 3.80616 3.82302 Alpha virt. eigenvalues -- 3.83005 3.84136 3.85687 3.88234 3.91081 Alpha virt. eigenvalues -- 3.92217 3.94414 3.95193 3.97178 3.97321 Alpha virt. eigenvalues -- 3.97778 3.98694 4.01140 4.01628 4.03334 Alpha virt. eigenvalues -- 4.04857 4.06098 4.07629 4.08995 4.12611 Alpha virt. eigenvalues -- 4.12958 4.14943 4.17480 4.19568 4.20247 Alpha virt. eigenvalues -- 4.23441 4.25234 4.36189 4.46473 4.47562 Alpha virt. eigenvalues -- 4.59705 4.60973 4.64776 4.80804 4.82428 Alpha virt. eigenvalues -- 4.84519 4.86241 4.88418 5.07267 5.09817 Alpha virt. eigenvalues -- 5.21532 5.43313 5.52449 5.73137 6.33888 Alpha virt. eigenvalues -- 6.38694 6.44642 6.52004 6.71181 6.80743 Alpha virt. eigenvalues -- 8.04259 17.30659 17.48829 17.53822 23.55930 Alpha virt. eigenvalues -- 23.58932 23.75636 23.76660 23.85561 23.85862 Alpha virt. eigenvalues -- 23.88269 23.90462 23.92459 23.93430 23.93834 Alpha virt. eigenvalues -- 23.94691 23.99414 24.01067 24.01229 24.04887 Alpha virt. eigenvalues -- 24.08145 24.08801 24.09404 24.16040 24.17044 Alpha virt. eigenvalues -- 24.44771 35.48262 35.53785 35.64519 35.68389 Alpha virt. eigenvalues -- 35.88173 50.01836 66.80063 66.83444 189.22473 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 19.015315 0.000566 0.000006 -0.029282 -0.028606 0.011041 2 F 0.000566 8.998058 0.000137 -0.001101 -0.004644 0.000250 3 F 0.000006 0.000137 9.154846 0.000591 0.000574 0.000083 4 O -0.029282 -0.001101 0.000591 7.903098 0.004307 0.016230 5 N -0.028606 -0.004644 0.000574 0.004307 7.269022 0.087820 6 N 0.011041 0.000250 0.000083 0.016230 0.087820 7.035237 7 N -0.001107 -0.000362 0.000367 -0.003406 0.038609 -0.035586 8 N -0.132106 -0.000209 -0.000021 0.064964 0.000476 -0.007282 9 N 0.000040 0.000000 0.000000 -0.000000 -0.000000 0.000000 10 C 0.005368 -0.001795 0.000601 -0.000861 -0.077089 0.192063 11 C 0.010803 0.008937 -0.006531 -0.002002 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-0.023665 -0.136260 0.033779 -0.000548 28 C -5.513815 0.001066 -0.006117 -0.115253 0.017976 -0.000085 29 C 4.181590 -0.000439 0.011106 0.049014 0.015884 0.000009 30 C -11.376295 0.000073 0.008546 -0.049069 0.130813 0.000080 31 C 27.899655 -0.003351 -0.017553 0.243925 0.050066 0.000538 32 H -0.003351 0.470062 0.000227 -0.002402 -0.000354 -0.000001 33 H -0.017553 0.000227 0.480879 0.003452 0.005502 -0.000059 34 H 0.243925 -0.002402 0.003452 0.763774 0.041828 -0.001266 35 H 0.050066 -0.000354 0.005502 0.041828 0.709257 -0.000337 36 H 0.000538 -0.000001 -0.000059 -0.001266 -0.000337 0.435918 37 H 0.000168 -0.000006 0.000012 0.000913 -0.000065 -0.011240 38 H -0.000013 0.000003 0.000000 -0.000291 0.000016 0.001934 39 H -0.000078 -0.000034 0.000004 0.001665 0.000146 -0.000379 40 H -0.006956 0.000277 -0.000090 -0.062408 -0.006051 0.001714 41 H 0.043505 0.000493 -0.003433 -0.045754 -0.008267 0.000049 42 H 0.104997 -0.000010 -0.000330 0.000594 -0.000837 0.000000 43 H -0.468777 0.000004 0.000078 -0.000854 -0.001083 0.000000 44 H 0.246573 -0.000089 -0.016320 0.006097 -0.025660 0.000461 45 H -0.138096 -0.000938 0.003135 -0.004826 0.031620 0.001695 46 H -0.029651 -0.000082 0.000312 0.027005 0.019858 -0.000004 47 H -0.018058 0.000021 -0.000380 -0.011146 -0.041294 0.000126 48 H 0.055511 0.000022 -0.001243 -0.008737 -0.006098 0.000433 37 38 39 40 41 42 1 S 0.035477 -0.001491 -0.000253 0.001690 -0.001567 -0.000016 2 F -0.000002 0.000000 -0.000000 0.000052 0.000741 0.001425 3 F 0.000000 0.000000 -0.000000 0.000004 -0.027362 -0.023687 4 O -0.000092 0.000033 0.000170 0.001854 0.011887 -0.000128 5 N -0.000122 0.000022 0.000164 -0.001306 0.004091 0.000309 6 N 0.000096 0.000012 0.000120 -0.002377 -0.011475 0.000319 7 N -0.000013 -0.000000 0.000001 -0.000053 0.001874 -0.000178 8 N -0.000507 -0.000705 -0.001408 0.013499 -0.005242 -0.000005 9 N 0.000082 -0.000006 0.001007 -0.000661 -0.000000 0.000000 10 C -0.000019 0.000003 -0.000045 0.001382 -0.004160 -0.000002 11 C 0.000205 -0.000001 0.000064 -0.001230 -0.007122 0.000718 12 C 0.000957 -0.000227 0.000953 -0.018532 -0.002341 -0.002213 13 C 0.002059 0.000078 -0.002487 0.067679 0.022361 0.012743 14 C 0.000958 0.000146 0.003054 -0.025868 -0.006844 -0.003826 15 C -0.001692 0.000115 -0.000775 0.027412 0.018075 0.001895 16 C -0.026473 0.000976 -0.001066 0.001520 0.008883 0.001997 17 C -0.089649 0.022980 -0.000800 0.091871 0.003919 0.000039 18 C 0.032237 -0.016495 -0.002485 -0.028446 -0.003827 0.000006 19 C 0.017543 -0.090785 -0.101141 0.041955 0.000050 -0.000000 20 C -0.030328 0.034251 0.067192 -0.127529 -0.002866 0.000010 21 C 0.400960 -0.018960 0.030144 -0.023865 -0.000224 0.000002 22 C 0.036728 0.313959 0.067335 -0.042253 -0.000237 0.000000 23 C -0.012214 -0.012617 -0.022985 -0.093259 -0.000184 -0.000000 24 C -0.034632 0.052166 0.246963 0.136662 0.001018 -0.000007 25 C 0.013461 0.020815 0.006861 0.378165 0.000487 -0.000029 26 C 0.000359 -0.000051 -0.000861 -0.003635 -0.015031 0.097340 27 C 0.000080 0.000009 0.000072 0.005117 0.579438 -0.113808 28 C -0.000013 0.000002 -0.000001 0.004557 -0.219511 -0.225525 29 C 0.000001 -0.000000 -0.000013 -0.000248 -0.223676 0.590523 30 C 0.000005 0.000001 0.000018 0.000185 0.146186 -0.143898 31 C 0.000168 -0.000013 -0.000078 -0.006956 0.043505 0.104997 32 H -0.000006 0.000003 -0.000034 0.000277 0.000493 -0.000010 33 H 0.000012 0.000000 0.000004 -0.000090 -0.003433 -0.000330 34 H 0.000913 -0.000291 0.001665 -0.062408 -0.045754 0.000594 35 H -0.000065 0.000016 0.000146 -0.006051 -0.008267 -0.000837 36 H -0.011240 0.001934 -0.000379 0.001714 0.000049 0.000000 37 H 0.541755 -0.027277 0.003837 -0.007657 0.000005 0.000000 38 H -0.027277 0.494105 -0.004278 0.004709 -0.000001 0.000000 39 H 0.003837 -0.004278 0.498075 -0.031227 -0.000089 0.000000 40 H -0.007657 0.004709 -0.031227 0.576520 0.003070 -0.000004 41 H 0.000005 -0.000001 -0.000089 0.003070 0.516169 -0.006197 42 H 0.000000 0.000000 0.000000 -0.000004 -0.006197 0.484214 43 H -0.000000 0.000000 -0.000000 0.000011 0.003803 -0.019761 44 H 0.000002 -0.000018 -0.000024 0.000037 0.002010 -0.000003 45 H -0.001696 0.000131 0.000131 -0.003890 -0.002043 -0.000215 46 H 0.000171 -0.000041 0.000475 -0.009221 -0.008835 -0.000036 47 H -0.000263 0.000027 -0.000139 0.004229 0.001822 0.000161 48 H -0.000050 0.000003 -0.000007 0.000664 0.003807 -0.000581 43 44 45 46 47 48 1 S 0.000135 -0.019048 -0.102875 0.013929 -0.024542 -0.017910 2 F -0.016348 -0.014652 -0.002116 -0.002000 0.002066 -0.002651 3 F 0.001621 -0.000052 -0.000100 0.000056 -0.000119 -0.000489 4 O -0.000220 0.008073 0.001403 0.008573 -0.000711 0.001563 5 N -0.001834 -0.079442 0.044063 -0.003507 0.000691 0.002179 6 N -0.000735 -0.000251 -0.011720 0.001548 -0.000175 -0.000814 7 N -0.000036 0.002056 0.006979 -0.000007 0.000042 0.000232 8 N -0.000078 -0.004731 0.016516 0.019653 -0.007736 0.014063 9 N -0.000000 -0.000000 -0.000003 0.000003 -0.000000 0.000000 10 C -0.000112 -0.020438 -0.012767 -0.000618 0.000252 0.000120 11 C 0.002554 -0.028962 0.038997 0.001492 -0.001197 -0.005018 12 C -0.003891 0.484702 0.443584 0.016780 -0.018270 -0.034859 13 C 0.013765 -0.088325 -0.189165 -0.097184 0.026708 -0.077903 14 C -0.004926 -0.153449 0.160600 0.082093 -0.090014 -0.123127 15 C 0.003020 0.024479 -0.046124 0.379536 0.503349 0.463159 16 C -0.011108 0.090197 -0.006531 -0.042209 0.031404 -0.011208 17 C 0.000042 0.029844 0.110336 -0.028313 0.041950 0.010153 18 C -0.000747 -0.094904 -0.076127 0.054159 -0.106897 0.022377 19 C 0.000000 0.000059 0.001774 -0.000451 0.000099 -0.000028 20 C -0.000032 -0.005418 0.012255 0.009120 -0.003341 0.001015 21 C -0.000020 -0.003953 0.011616 0.005247 -0.003367 0.001332 22 C -0.000001 -0.000963 0.003851 0.001090 0.000411 -0.000056 23 C 0.000001 0.000389 0.001473 0.001459 -0.000495 -0.000307 24 C 0.000021 0.000260 0.004906 -0.008525 0.002074 -0.000845 25 C 0.000074 0.001460 -0.032334 0.007760 -0.003335 -0.004512 26 C 0.000786 -0.009069 -0.132416 -0.077903 0.045824 0.037145 27 C 0.087139 -0.011118 -0.004686 0.020588 0.003205 0.011356 28 C 0.097000 -0.012633 0.027532 0.003112 0.005213 -0.031160 29 C -0.204697 0.028606 -0.016485 0.003963 -0.000769 0.003738 30 C 0.785156 -0.047157 0.019823 -0.011350 -0.003039 0.051725 31 C -0.468777 0.246573 -0.138096 -0.029651 -0.018058 0.055511 32 H 0.000004 -0.000089 -0.000938 -0.000082 0.000021 0.000022 33 H 0.000078 -0.016320 0.003135 0.000312 -0.000380 -0.001243 34 H -0.000854 0.006097 -0.004826 0.027005 -0.011146 -0.008737 35 H -0.001083 -0.025660 0.031620 0.019858 -0.041294 -0.006098 36 H 0.000000 0.000461 0.001695 -0.000004 0.000126 0.000433 37 H -0.000000 0.000002 -0.001696 0.000171 -0.000263 -0.000050 38 H 0.000000 -0.000018 0.000131 -0.000041 0.000027 0.000003 39 H -0.000000 -0.000024 0.000131 0.000475 -0.000139 -0.000007 40 H 0.000011 0.000037 -0.003890 -0.009221 0.004229 0.000664 41 H 0.003803 0.002010 -0.002043 -0.008835 0.001822 0.003807 42 H -0.019761 -0.000003 -0.000215 -0.000036 0.000161 -0.000581 43 H 0.492021 -0.001430 0.000552 -0.000142 0.000244 -0.000419 44 H -0.001430 0.548101 -0.068779 -0.002514 0.003804 -0.000160 45 H 0.000552 -0.068779 0.597042 0.002986 -0.005147 0.000340 46 H -0.000142 -0.002514 0.002986 0.503318 -0.035049 -0.030692 47 H 0.000244 0.003804 -0.005147 -0.035049 0.551688 -0.022538 48 H -0.000419 -0.000160 0.000340 -0.030692 -0.022538 0.543327 Mulliken charges: 1 1 S -0.341830 2 F -0.124876 3 F -0.177919 4 O -0.038476 5 N 0.207900 6 N -0.041119 7 N -0.202254 8 N 0.420057 9 N -0.253113 10 C -0.042227 11 C -0.147514 12 C -1.254218 13 C 0.400786 14 C -0.059121 15 C -0.816110 16 C 0.346589 17 C -0.080283 18 C -0.560818 19 C -1.809291 20 C 0.828675 21 C -0.381121 22 C -0.656412 23 C 2.251026 24 C -0.733176 25 C 0.045554 26 C 0.915551 27 C -0.066558 28 C -0.497286 29 C 0.113932 30 C -0.255078 31 C -0.939600 32 H 0.204865 33 H 0.233514 34 H 0.346900 35 H 0.273923 36 H 0.324699 37 H 0.155943 38 H 0.226764 39 H 0.242125 40 H 0.131929 41 H 0.232545 42 H 0.244002 43 H 0.249227 44 H 0.232352 45 H 0.315738 46 H 0.204046 47 H 0.172610 48 H 0.157149 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.341830 2 F -0.124876 3 F -0.177919 4 O 0.308424 5 N 0.207900 6 N -0.041119 7 N -0.202254 8 N 0.420057 9 N -0.253113 10 C 0.162638 11 C 0.086001 12 C -0.706128 13 C 0.400786 14 C 0.214803 15 C -0.282305 16 C 0.346589 17 C 0.244416 18 C -0.560818 19 C -1.809291 20 C 0.828675 21 C -0.225179 22 C -0.429648 23 C 2.251026 24 C -0.491051 25 C 0.177483 26 C 0.915551 27 C 0.165987 28 C -0.497286 29 C 0.357934 30 C -0.005851 31 C -0.939600 Electronic spatial extent (au): = 100230.9506 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -11.9547 Y= 1.1238 Z= -3.4533 Tot= 12.4941 Quadrupole moment (field-independent basis, Debye-Ang): XX= -207.6431 YY= -195.6912 ZZ= -242.3340 XY= -96.6225 XZ= -88.8977 YZ= -4.1252 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.5797 YY= 19.5316 ZZ= -27.1113 XY= -96.6225 XZ= -88.8977 YZ= -4.1252 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -315.3851 YYY= -5190.2807 ZZZ= -4050.1812 XYY= -1002.1931 XXY= -1730.2892 XXZ= -1244.6503 XZZ= -1005.3193 YZZ= -1561.8992 YYZ= -1199.8060 XYZ= -540.8521 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4191.6705 YYYY= -96102.8280 ZZZZ= -61238.9633 XXXY= -2289.4476 XXXZ= -2923.4444 YYYX= -11759.8454 YYYZ= -27573.8364 ZZZX= -12605.6689 ZZZY= -24077.3955 XXYY= -16684.1349 XXZZ= -11220.6590 YYZZ= -21825.8259 XXYZ= -8597.0221 YYXZ= -4815.3404 ZZXY= -5275.6691 N-N= 3.101587389046D+03 E-N=-1.041094928124D+04 KE= 1.789717375257D+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 0.001147695 -0.000762120 0.000689734 2 9 0.001064603 -0.000340831 -0.000547907 3 9 0.004314951 -0.001367310 -0.002387345 4 8 0.003677682 -0.000183656 0.000994909 5 7 0.001334513 0.002541514 -0.002530836 6 7 0.001096381 0.001867030 -0.001596216 7 7 0.002849837 0.000111227 0.001647390 8 7 0.002317468 0.000014286 -0.000721670 9 7 0.001586127 -0.000949677 0.001369489 10 6 0.003148121 0.000217522 0.002404981 11 6 -0.005949819 -0.003531846 -0.000379164 12 6 -0.002969757 -0.001236445 -0.000239992 13 6 -0.002518790 0.001030028 -0.001202989 14 6 -0.000089886 0.000325444 0.000100639 15 6 0.000201098 0.000148621 -0.000245953 16 6 -0.002001726 0.000606457 0.000483052 17 6 -0.000249099 0.000133011 -0.000281637 18 6 -0.000446983 0.000284573 -0.000077013 19 6 -0.002416321 0.001513113 -0.002279766 20 6 -0.000591876 0.000179494 -0.000409673 21 6 -0.000680571 0.000518660 0.001132229 22 6 -0.000349370 0.000049730 0.001616931 23 6 -0.000039091 0.000016413 0.000071332 24 6 0.001677828 -0.000670244 -0.001026242 25 6 0.000753968 -0.000236423 -0.000314349 26 6 -0.000160933 0.000288525 0.000468892 27 6 0.000642268 0.000118152 -0.000521321 28 6 -0.005401858 0.001742912 0.003193661 29 6 0.000722411 -0.000251722 -0.000413441 30 6 -0.000179988 -0.000032689 0.000254622 31 6 -0.000560315 0.000267202 -0.000035438 32 1 0.000309119 0.000080477 0.000216408 33 1 -0.000297272 -0.000164785 0.000381005 34 1 -0.001688095 -0.001676181 0.000796944 35 1 0.000506030 -0.000414879 0.000199425 36 1 -0.000350234 0.000212112 0.000045344 37 1 0.000223390 -0.000411802 0.000123234 38 1 -0.000585737 0.000263707 -0.000166369 39 1 -0.000182332 0.000045673 -0.000479510 40 1 0.000343971 -0.000314916 0.000129004 41 1 -0.000109258 -0.000165400 -0.000481158 42 1 -0.000483669 0.000197982 -0.000045196 43 1 0.000309699 -0.000033664 -0.000293937 44 1 0.000671700 -0.000278421 0.000648416 45 1 -0.000583552 0.000255248 -0.000424669 46 1 -0.000025100 -0.000411050 0.000075928 47 1 0.000226326 0.000429343 0.000077757 48 1 -0.000213550 -0.000024398 -0.000019531 ------------------------------------------------------------------- Cartesian Forces: Max 0.005949819 RMS 0.001334633 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005176744 RMS 0.000827215 Search for a local minimum. Step number 1 out of a maximum of 270 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 --- 0.00230 0.00230 0.00230 0.00333 0.00629 Eigenvalues --- 0.01010 0.01116 0.01170 0.01379 0.01535 Eigenvalues --- 0.01592 0.01633 0.01691 0.01691 0.01761 Eigenvalues --- 0.01948 0.02050 0.02057 0.02117 0.02123 Eigenvalues --- 0.02144 0.02144 0.02158 0.02159 0.02188 Eigenvalues --- 0.02188 0.02194 0.02196 0.02212 0.02231 Eigenvalues --- 0.02236 0.02254 0.02270 0.02285 0.02320 Eigenvalues --- 0.02418 0.02478 0.02512 0.03820 0.04070 Eigenvalues --- 0.04640 0.04983 0.05356 0.05488 0.05554 Eigenvalues --- 0.05851 0.05977 0.07169 0.09698 0.12975 Eigenvalues --- 0.15994 0.15997 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16180 Eigenvalues --- 0.16887 0.17382 0.17958 0.22000 0.22039 Eigenvalues --- 0.22382 0.22963 0.23134 0.23503 0.23676 Eigenvalues --- 0.23976 0.24000 0.24602 0.24996 0.24996 Eigenvalues --- 0.24997 0.24998 0.24999 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25511 0.26574 0.28327 Eigenvalues --- 0.29171 0.29658 0.31311 0.32209 0.34564 Eigenvalues --- 0.34615 0.34677 0.34750 0.34795 0.34938 Eigenvalues --- 0.35321 0.35598 0.35642 0.35648 0.35676 Eigenvalues --- 0.35725 0.35776 0.35938 0.36093 0.36119 Eigenvalues --- 0.36242 0.38042 0.40979 0.41475 0.42147 Eigenvalues --- 0.42601 0.43203 0.43709 0.45148 0.45183 Eigenvalues --- 0.46333 0.46379 0.46432 0.46737 0.46956 Eigenvalues --- 0.47888 0.47913 0.48241 0.48743 0.50624 Eigenvalues --- 0.51180 0.52843 0.53153 0.54289 0.57950 Eigenvalues --- 0.61460 0.64031 1.30572 RFO step: Lambda=-9.41054439D-04 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05672749 RMS(Int)= 0.00066558 Iteration 2 RMS(Cart)= 0.00113149 RMS(Int)= 0.00000913 Iteration 3 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000913 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31318 -0.00063 0.00000 -0.00210 -0.00209 3.31109 R2 3.26319 -0.00109 0.00000 -0.00348 -0.00349 3.25971 R3 2.58693 -0.00124 0.00000 -0.00242 -0.00242 2.58451 R4 2.55770 0.00511 0.00000 0.00939 0.00939 2.56709 R5 2.66805 0.00299 0.00000 0.00682 0.00682 2.67486 R6 1.83800 0.00163 0.00000 0.00308 0.00308 1.84109 R7 2.56879 0.00214 0.00000 0.00366 0.00366 2.57245 R8 2.55691 -0.00362 0.00000 -0.00690 -0.00690 2.55001 R9 2.74305 0.00271 0.00000 0.00710 0.00710 2.75014 R10 2.49699 0.00010 0.00000 0.00023 0.00023 2.49722 R11 2.57352 0.00018 0.00000 0.00073 0.00073 2.57425 R12 2.49332 0.00518 0.00000 0.00848 0.00848 2.50180 R13 2.45905 0.00085 0.00000 0.00134 0.00134 2.46039 R14 2.61489 0.00044 0.00000 0.00101 0.00101 2.61589 R15 2.18417 0.00230 0.00000 0.00176 0.00176 2.18593 R16 2.03936 0.00038 0.00000 0.00106 0.00106 2.04042 R17 2.03896 -0.00019 0.00000 -0.00051 -0.00051 2.03845 R18 2.95366 -0.00003 0.00000 -0.00013 -0.00013 2.95353 R19 2.06009 -0.00085 0.00000 -0.00243 -0.00243 2.05766 R20 2.05776 -0.00040 0.00000 -0.00114 -0.00114 2.05662 R21 2.97926 -0.00092 0.00000 -0.00360 -0.00360 2.97566 R22 2.89648 0.00090 0.00000 0.00309 0.00309 2.89957 R23 2.91430 -0.00006 0.00000 -0.00020 -0.00020 2.91410 R24 2.85422 -0.00024 0.00000 -0.00077 -0.00077 2.85345 R25 2.06305 -0.00068 0.00000 -0.00196 -0.00196 2.06109 R26 2.06083 0.00022 0.00000 0.00065 0.00065 2.06148 R27 2.06388 -0.00040 0.00000 -0.00117 -0.00117 2.06272 R28 2.06202 0.00001 0.00000 0.00004 0.00004 2.06206 R29 2.59034 0.00017 0.00000 0.00031 0.00031 2.59065 R30 2.03705 0.00018 0.00000 0.00049 0.00049 2.03755 R31 2.78457 -0.00032 0.00000 -0.00089 -0.00089 2.78368 R32 2.70245 -0.00135 0.00000 -0.00329 -0.00329 2.69916 R33 2.65241 0.00117 0.00000 0.00258 0.00258 2.65499 R34 2.65080 0.00142 0.00000 0.00312 0.00312 2.65392 R35 2.61941 -0.00038 0.00000 -0.00079 -0.00079 2.61862 R36 2.04715 -0.00031 0.00000 -0.00087 -0.00087 2.04628 R37 2.65128 0.00120 0.00000 0.00267 0.00267 2.65395 R38 2.04636 -0.00008 0.00000 -0.00021 -0.00021 2.04615 R39 2.64891 0.00101 0.00000 0.00223 0.00223 2.65114 R40 2.62189 -0.00048 0.00000 -0.00101 -0.00101 2.62088 R41 2.04645 0.00001 0.00000 0.00003 0.00003 2.04648 R42 2.04434 -0.00008 0.00000 -0.00022 -0.00022 2.04412 R43 2.64279 0.00045 0.00000 0.00101 0.00101 2.64380 R44 2.63764 0.00021 0.00000 0.00051 0.00051 2.63815 R45 2.61740 -0.00034 0.00000 -0.00072 -0.00072 2.61668 R46 2.04179 -0.00019 0.00000 -0.00053 -0.00053 2.04126 R47 2.61778 -0.00044 0.00000 -0.00096 -0.00096 2.61682 R48 2.63077 -0.00042 0.00000 -0.00093 -0.00093 2.62984 R49 2.04514 0.00005 0.00000 0.00013 0.00013 2.04527 R50 2.61632 0.00007 0.00000 0.00017 0.00016 2.61648 R51 2.04592 -0.00013 0.00000 -0.00036 -0.00036 2.04555 A1 1.55778 0.00029 0.00000 0.00067 0.00067 1.55845 A2 1.88317 -0.00161 0.00000 -0.01003 -0.01003 1.87314 A3 1.90605 -0.00059 0.00000 -0.00331 -0.00331 1.90274 A4 2.10491 0.00212 0.00000 0.00891 0.00892 2.11383 A5 2.27221 -0.00152 0.00000 -0.00560 -0.00560 2.26661 A6 1.79120 0.00269 0.00000 0.01013 0.01014 1.80134 A7 1.79157 0.00123 0.00000 0.00695 0.00695 1.79852 A8 1.96913 -0.00117 0.00000 -0.00415 -0.00415 1.96499 A9 2.00717 -0.00287 0.00000 -0.01184 -0.01184 1.99533 A10 2.12380 0.00145 0.00000 0.00605 0.00604 2.12984 A11 2.15220 0.00141 0.00000 0.00580 0.00580 2.15800 A12 1.92879 -0.00046 0.00000 -0.00193 -0.00194 1.92685 A13 2.14953 -0.00019 0.00000 -0.00164 -0.00163 2.14789 A14 2.20485 0.00065 0.00000 0.00355 0.00355 2.20840 A15 1.98656 -0.00088 0.00000 -0.00341 -0.00342 1.98314 A16 1.90137 -0.00024 0.00000 -0.00535 -0.00535 1.89602 A17 1.84711 0.00081 0.00000 0.00847 0.00848 1.85559 A18 1.92397 0.00065 0.00000 0.00192 0.00190 1.92587 A19 1.90779 0.00009 0.00000 0.00250 0.00250 1.91029 A20 1.89370 -0.00042 0.00000 -0.00405 -0.00404 1.88966 A21 1.92020 0.00007 0.00000 -0.00286 -0.00292 1.91728 A22 1.92520 -0.00097 0.00000 -0.00997 -0.01002 1.91518 A23 1.86113 0.00074 0.00000 0.00957 0.00960 1.87073 A24 1.90342 -0.00002 0.00000 -0.00368 -0.00372 1.89970 A25 1.92298 -0.00043 0.00000 0.00062 0.00063 1.92361 A26 1.93079 0.00062 0.00000 0.00649 0.00651 1.93730 A27 1.95630 0.00051 0.00000 0.00105 0.00103 1.95733 A28 1.93655 -0.00140 0.00000 -0.01084 -0.01084 1.92572 A29 1.87902 0.00041 0.00000 0.00506 0.00507 1.88409 A30 1.91433 0.00059 0.00000 0.00101 0.00099 1.91532 A31 1.89446 -0.00043 0.00000 0.00065 0.00064 1.89510 A32 1.88083 0.00033 0.00000 0.00351 0.00352 1.88436 A33 1.93127 0.00043 0.00000 0.00351 0.00351 1.93477 A34 1.92321 -0.00055 0.00000 -0.00468 -0.00468 1.91853 A35 1.93229 0.00009 0.00000 0.00101 0.00100 1.93329 A36 1.89418 -0.00003 0.00000 -0.00101 -0.00100 1.89317 A37 1.89400 -0.00001 0.00000 0.00236 0.00235 1.89635 A38 1.88778 0.00006 0.00000 -0.00123 -0.00124 1.88654 A39 1.97859 0.00045 0.00000 0.00202 0.00201 1.98061 A40 2.12904 0.00108 0.00000 0.00427 0.00425 2.13330 A41 2.17538 -0.00153 0.00000 -0.00611 -0.00613 2.16924 A42 1.93100 -0.00013 0.00000 -0.00089 -0.00089 1.93011 A43 2.10483 -0.00029 0.00000 -0.00174 -0.00174 2.10309 A44 2.24704 0.00043 0.00000 0.00273 0.00273 2.24976 A45 1.98819 0.00056 0.00000 0.00236 0.00236 1.99055 A46 2.08930 -0.00015 0.00000 -0.00065 -0.00065 2.08865 A47 2.20555 -0.00041 0.00000 -0.00167 -0.00167 2.20388 A48 2.11680 -0.00046 0.00000 -0.00187 -0.00187 2.11493 A49 2.09713 -0.00009 0.00000 -0.00041 -0.00041 2.09672 A50 2.06924 0.00055 0.00000 0.00229 0.00229 2.07153 A51 2.11145 -0.00029 0.00000 -0.00116 -0.00116 2.11029 A52 2.09681 0.00045 0.00000 0.00247 0.00247 2.09927 A53 2.07475 -0.00015 0.00000 -0.00123 -0.00124 2.07351 A54 2.09447 -0.00065 0.00000 -0.00274 -0.00274 2.09173 A55 2.10013 -0.00034 0.00000 -0.00279 -0.00279 2.09734 A56 2.08854 0.00100 0.00000 0.00554 0.00554 2.09408 A57 2.09729 -0.00045 0.00000 -0.00188 -0.00188 2.09541 A58 2.10046 -0.00087 0.00000 -0.00357 -0.00357 2.09689 A59 2.08543 0.00132 0.00000 0.00545 0.00545 2.09088 A60 2.09596 -0.00094 0.00000 -0.00405 -0.00405 2.09191 A61 2.08851 0.00099 0.00000 0.00525 0.00525 2.09375 A62 2.09872 -0.00005 0.00000 -0.00120 -0.00120 2.09752 A63 2.10975 0.00002 0.00000 0.00023 0.00023 2.10998 A64 2.08190 0.00047 0.00000 0.00285 0.00285 2.08475 A65 2.09151 -0.00049 0.00000 -0.00308 -0.00308 2.08843 A66 2.09854 0.00083 0.00000 0.00320 0.00320 2.10174 A67 2.14909 -0.00001 0.00000 -0.00016 -0.00017 2.14892 A68 2.03548 -0.00081 0.00000 -0.00300 -0.00300 2.03248 A69 2.09446 -0.00000 0.00000 0.00008 0.00008 2.09454 A70 2.08738 0.00036 0.00000 0.00222 0.00221 2.08960 A71 2.10134 -0.00036 0.00000 -0.00228 -0.00228 2.09905 A72 2.06921 -0.00075 0.00000 -0.00293 -0.00293 2.06628 A73 2.07194 0.00003 0.00000 0.00016 0.00016 2.07210 A74 2.14203 0.00072 0.00000 0.00277 0.00278 2.14481 A75 2.05912 -0.00049 0.00000 -0.00239 -0.00239 2.05673 A76 2.10117 0.00078 0.00000 0.00449 0.00449 2.10566 A77 2.12289 -0.00029 0.00000 -0.00210 -0.00210 2.12079 A78 2.08004 0.00008 0.00000 0.00038 0.00038 2.08042 A79 2.12038 -0.00046 0.00000 -0.00277 -0.00277 2.11760 A80 2.08277 0.00037 0.00000 0.00239 0.00240 2.08516 A81 2.08436 -0.00035 0.00000 -0.00150 -0.00150 2.08286 A82 2.04360 -0.00014 0.00000 -0.00067 -0.00067 2.04293 A83 2.15523 0.00050 0.00000 0.00216 0.00216 2.15739 A84 3.13982 0.00012 0.00000 0.00649 0.00649 3.14630 A85 3.14455 -0.00013 0.00000 -0.00713 -0.00713 3.13742 D1 -0.00165 -0.00002 0.00000 -0.00239 -0.00239 -0.00404 D2 3.12088 0.00009 0.00000 0.00769 0.00773 3.12861 D3 0.00790 0.00001 0.00000 0.00113 0.00113 0.00903 D4 -3.10882 -0.00008 0.00000 -0.00271 -0.00270 -3.11152 D5 1.22354 0.00080 0.00000 0.05468 0.05469 1.27824 D6 -0.87706 0.00140 0.00000 0.06747 0.06744 -0.80962 D7 -2.97443 0.00075 0.00000 0.05948 0.05949 -2.91494 D8 -0.00166 -0.00000 0.00000 -0.00014 -0.00014 -0.00181 D9 3.13403 0.00001 0.00000 0.00072 0.00072 3.13474 D10 0.00036 0.00005 0.00000 0.00231 0.00230 0.00266 D11 -3.13525 0.00013 0.00000 0.00514 0.00513 -3.13012 D12 -3.13458 0.00003 0.00000 0.00127 0.00128 -3.13330 D13 0.01299 0.00011 0.00000 0.00411 0.00411 0.01710 D14 -1.65593 0.00006 0.00000 0.00543 0.00544 -1.65049 D15 2.47261 0.00002 0.00000 0.00938 0.00936 2.48197 D16 0.43949 0.00021 0.00000 0.01225 0.01226 0.45175 D17 1.47836 0.00008 0.00000 0.00652 0.00652 1.48489 D18 -0.67628 0.00004 0.00000 0.01046 0.01045 -0.66583 D19 -2.70940 0.00022 0.00000 0.01334 0.01334 -2.69606 D20 0.00249 -0.00006 0.00000 -0.00209 -0.00208 0.00041 D21 3.13688 -0.00002 0.00000 -0.00083 -0.00083 3.13605 D22 -0.00230 0.00009 0.00000 0.00344 0.00343 0.00113 D23 -3.13656 0.00005 0.00000 0.00216 0.00216 -3.13440 D24 0.00107 -0.00008 0.00000 -0.00331 -0.00332 -0.00225 D25 3.13645 -0.00017 0.00000 -0.00628 -0.00630 3.13016 D26 -0.00511 0.00003 0.00000 0.00297 0.00297 -0.00213 D27 -3.12704 -0.00012 0.00000 -0.00755 -0.00753 -3.13457 D28 0.01154 -0.00002 0.00000 -0.00209 -0.00209 0.00945 D29 3.13625 0.00001 0.00000 0.00041 0.00042 3.13666 D30 0.89708 0.00113 0.00000 0.07211 0.07212 0.96919 D31 3.01078 -0.00004 0.00000 0.05569 0.05569 3.06648 D32 -1.15004 0.00045 0.00000 0.06176 0.06176 -1.08828 D33 3.03938 0.00067 0.00000 0.06410 0.06410 3.10349 D34 -1.13009 -0.00050 0.00000 0.04769 0.04768 -1.08241 D35 0.99227 -0.00001 0.00000 0.05375 0.05375 1.04602 D36 -1.16377 0.00060 0.00000 0.06185 0.06185 -1.10192 D37 0.94993 -0.00056 0.00000 0.04543 0.04543 0.99536 D38 3.07230 -0.00008 0.00000 0.05150 0.05150 3.12380 D39 -1.06515 -0.00049 0.00000 -0.02291 -0.02289 -1.08804 D40 1.08164 -0.00039 0.00000 -0.02879 -0.02875 1.05288 D41 3.13583 -0.00053 0.00000 -0.02759 -0.02757 3.10827 D42 3.10738 0.00004 0.00000 -0.01080 -0.01082 3.09656 D43 -1.02902 0.00015 0.00000 -0.01667 -0.01668 -1.04570 D44 1.02518 0.00000 0.00000 -0.01547 -0.01550 1.00968 D45 0.98976 0.00020 0.00000 -0.01329 -0.01330 0.97647 D46 3.13654 0.00030 0.00000 -0.01916 -0.01916 3.11738 D47 -1.09244 0.00016 0.00000 -0.01796 -0.01798 -1.11042 D48 -0.02107 -0.00011 0.00000 0.02053 0.02055 -0.00053 D49 3.13449 -0.00015 0.00000 0.01781 0.01782 -3.13087 D50 2.06234 0.00017 0.00000 0.02308 0.02309 2.08543 D51 -1.06528 0.00013 0.00000 0.02037 0.02036 -1.04492 D52 -2.11483 0.00026 0.00000 0.02311 0.02309 -2.09174 D53 1.04073 0.00023 0.00000 0.02039 0.02037 1.06110 D54 1.02280 -0.00035 0.00000 0.00414 0.00414 1.02694 D55 3.11773 -0.00046 0.00000 0.00211 0.00210 3.11983 D56 -1.07784 -0.00068 0.00000 -0.00179 -0.00180 -1.07964 D57 -1.13648 0.00067 0.00000 0.01663 0.01663 -1.11985 D58 0.95844 0.00056 0.00000 0.01459 0.01459 0.97304 D59 3.04606 0.00034 0.00000 0.01069 0.01069 3.05675 D60 3.09591 0.00020 0.00000 0.01146 0.01146 3.10737 D61 -1.09235 0.00008 0.00000 0.00943 0.00942 -1.08292 D62 0.99527 -0.00013 0.00000 0.00552 0.00552 1.00079 D63 2.32084 0.00011 0.00000 0.03030 0.03030 2.35114 D64 -0.84203 0.00026 0.00000 0.04166 0.04165 -0.80038 D65 -1.79154 0.00020 0.00000 0.02482 0.02483 -1.76671 D66 1.32878 0.00035 0.00000 0.03617 0.03617 1.36495 D67 0.26774 0.00020 0.00000 0.02817 0.02818 0.29592 D68 -2.89512 0.00035 0.00000 0.03952 0.03952 -2.85560 D69 -0.01251 -0.00000 0.00000 0.00022 0.00022 -0.01230 D70 -3.13589 -0.00004 0.00000 -0.00250 -0.00250 -3.13839 D71 3.10163 0.00008 0.00000 0.00437 0.00438 3.10600 D72 -0.02175 0.00004 0.00000 0.00166 0.00166 -0.02009 D73 2.84466 0.00007 0.00000 0.00647 0.00648 2.85114 D74 -0.30087 0.00009 0.00000 0.00751 0.00752 -0.29335 D75 -0.31610 0.00012 0.00000 0.00936 0.00935 -0.30675 D76 2.82156 0.00014 0.00000 0.01040 0.01040 2.83195 D77 3.12484 0.00004 0.00000 0.00205 0.00205 3.12688 D78 -0.03777 0.00014 0.00000 0.00661 0.00661 -0.03116 D79 -0.01288 0.00002 0.00000 0.00103 0.00103 -0.01186 D80 3.10769 0.00012 0.00000 0.00559 0.00559 3.11328 D81 -3.12658 -0.00006 0.00000 -0.00273 -0.00273 -3.12931 D82 0.00836 -0.00008 0.00000 -0.00386 -0.00386 0.00450 D83 0.01118 -0.00004 0.00000 -0.00173 -0.00173 0.00946 D84 -3.13706 -0.00007 0.00000 -0.00286 -0.00286 -3.13992 D85 0.00566 0.00002 0.00000 0.00077 0.00077 0.00642 D86 3.13677 0.00005 0.00000 0.00211 0.00211 3.13888 D87 -3.11518 -0.00009 0.00000 -0.00378 -0.00378 -3.11895 D88 0.01594 -0.00006 0.00000 -0.00243 -0.00243 0.01350 D89 -3.14106 -0.00003 0.00000 -0.00120 -0.00119 3.14093 D90 0.00347 -0.00004 0.00000 -0.00189 -0.00189 0.00158 D91 0.01094 -0.00005 0.00000 -0.00248 -0.00248 0.00846 D92 -3.12771 -0.00007 0.00000 -0.00317 -0.00318 -3.13089 D93 3.13940 0.00001 0.00000 0.00050 0.00050 3.13989 D94 -0.00110 0.00006 0.00000 0.00258 0.00258 0.00148 D95 -0.00514 0.00003 0.00000 0.00119 0.00119 -0.00395 D96 3.13755 0.00007 0.00000 0.00327 0.00328 3.14082 D97 -0.00230 0.00001 0.00000 0.00063 0.00063 -0.00167 D98 -3.13720 0.00004 0.00000 0.00174 0.00174 -3.13546 D99 3.13820 -0.00003 0.00000 -0.00146 -0.00146 3.13674 D100 0.00329 -0.00001 0.00000 -0.00035 -0.00035 0.00295 D101 -3.13100 -0.00002 0.00000 -0.00130 -0.00131 -3.13230 D102 0.00630 0.00011 0.00000 0.00426 0.00426 0.01056 D103 -0.00249 0.00002 0.00000 0.00126 0.00126 -0.00123 D104 3.13481 0.00015 0.00000 0.00682 0.00682 -3.14155 D105 -0.01061 0.00006 0.00000 0.00295 0.00295 -0.00766 D106 3.13023 0.00004 0.00000 0.00203 0.00203 3.13226 D107 -3.13870 0.00001 0.00000 0.00028 0.00028 -3.13842 D108 0.00214 -0.00001 0.00000 -0.00064 -0.00064 0.00150 D109 -3.14002 -0.00004 0.00000 -0.00186 -0.00186 3.14130 D110 0.00173 -0.00003 0.00000 -0.00131 -0.00131 0.00042 D111 0.00590 -0.00017 0.00000 -0.00748 -0.00747 -0.00157 D112 -3.13554 -0.00016 0.00000 -0.00692 -0.00692 3.14073 D113 3.14136 0.00003 0.00000 0.00118 0.00119 -3.14064 D114 -0.00147 0.00005 0.00000 0.00195 0.00195 0.00048 D115 -0.00039 0.00002 0.00000 0.00063 0.00063 0.00024 D116 3.13997 0.00003 0.00000 0.00140 0.00140 3.14136 D117 -0.00005 -0.00000 0.00000 0.00003 0.00003 -0.00003 D118 -3.14062 -0.00002 0.00000 -0.00054 -0.00054 -3.14117 D119 -3.14039 -0.00002 0.00000 -0.00075 -0.00075 -3.14114 D120 0.00222 -0.00003 0.00000 -0.00132 -0.00132 0.00090 D121 3.13997 -0.00002 0.00000 -0.00091 -0.00091 3.13907 D122 -0.00088 -0.00000 0.00000 -0.00001 -0.00001 -0.00089 D123 -0.00262 -0.00001 0.00000 -0.00035 -0.00035 -0.00297 D124 3.13971 0.00001 0.00000 0.00055 0.00055 3.14026 Item Value Threshold Converged? Maximum Force 0.005177 0.000450 NO RMS Force 0.000827 0.000300 NO Maximum Displacement 0.217637 0.001800 NO RMS Displacement 0.056770 0.001200 NO Predicted change in Energy=-4.979049D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.967848 7.992503 6.726172 2 9 0 -1.966020 10.862161 2.753722 3 9 0 2.414706 9.276271 -0.053923 4 8 0 1.077859 8.410046 4.487403 5 7 0 1.093672 11.253218 5.085270 6 7 0 2.089611 11.070694 5.995148 7 7 0 2.643162 12.714932 4.554671 8 7 0 -0.489669 7.367957 6.498924 9 7 0 3.773226 4.147137 11.959217 10 6 0 2.993286 11.966051 5.637383 11 6 0 1.448003 12.241742 4.237823 12 6 0 -0.114081 10.441982 5.119423 13 6 0 -0.058266 9.195598 4.178041 14 6 0 -1.366128 8.343305 4.384493 15 6 0 -1.419899 7.123596 3.442462 16 6 0 -1.472580 7.884700 5.819204 17 6 0 -2.171224 7.284570 8.082534 18 6 0 -0.857645 7.024818 7.788520 19 6 0 2.989665 4.634083 11.261380 20 6 0 0.134900 6.420106 8.693551 21 6 0 -0.078307 6.375726 10.081530 22 6 0 0.851134 5.790064 10.926125 23 6 0 2.028212 5.238144 10.394858 24 6 0 2.257476 5.284551 9.011572 25 6 0 1.318976 5.870713 8.175419 26 6 0 0.082824 9.640950 2.716503 27 6 0 1.196166 9.254552 1.962534 28 6 0 1.320261 9.670462 0.647629 29 6 0 0.379465 10.469302 0.019676 30 6 0 -0.733906 10.863375 0.755753 31 6 0 -0.856401 10.446869 2.070511 32 1 0 3.923698 12.085835 6.172017 33 1 0 0.816748 12.579791 3.431081 34 1 0 0.896739 7.957605 5.331012 35 1 0 -2.222330 8.984640 4.171900 36 1 0 -2.713045 7.087006 8.993559 37 1 0 -0.969920 6.814922 10.511285 38 1 0 0.675778 5.764742 11.994306 39 1 0 3.164551 4.860416 8.599129 40 1 0 1.496388 5.899647 7.108757 41 1 0 1.955854 8.630652 2.410225 42 1 0 0.513216 10.773441 -1.010375 43 1 0 -1.504101 11.487368 0.320835 44 1 0 -0.964012 11.072399 4.862871 45 1 0 -0.232255 10.112769 6.149997 46 1 0 -0.558834 6.472700 3.600360 47 1 0 -2.327855 6.547783 3.630936 48 1 0 -1.430606 7.441115 2.398539 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.001895 0.000000 3 F 8.751550 5.439547 0.000000 4 O 4.642647 4.275946 4.812602 0.000000 5 N 5.460839 3.866620 5.662574 2.905395 0.000000 6 N 5.965530 5.196005 6.317982 3.221178 1.361282 7 N 7.648541 5.284007 5.754625 4.581129 2.195236 8 N 2.565749 5.330630 7.417335 2.754870 4.427261 9 N 9.360217 12.758198 13.132750 9.014733 10.243415 10 C 7.246355 5.841985 6.321443 4.199582 2.102735 11 C 6.614201 3.970057 5.305433 3.857615 1.349406 12 C 4.089691 3.033607 5.875130 2.439043 1.455314 13 C 4.050442 2.906139 4.902204 1.415477 2.526623 14 C 2.858676 3.060053 5.904631 2.447063 3.874184 15 C 3.732814 3.840505 5.618087 2.997607 5.105941 16 C 1.752153 4.301853 7.179211 2.924794 4.297816 17 C 1.724962 6.421644 9.549846 4.974757 5.949228 18 C 2.553028 6.426732 8.790974 4.069693 5.384660 19 C 8.206037 11.650237 12.244042 7.987470 9.249437 20 C 3.996256 7.708910 9.480163 4.747707 6.107202 21 C 4.714005 8.797064 10.833082 6.063781 7.079977 22 C 6.088921 10.022509 11.625826 6.955060 8.001279 23 C 6.782799 10.294193 11.208606 6.772161 8.077513 24 C 6.313483 9.386604 9.906651 5.623906 7.238458 25 C 4.997916 8.068491 8.973323 4.484174 6.210568 26 C 5.301078 2.385478 3.639495 2.375143 3.038466 27 C 6.451668 3.634530 2.356143 2.664985 3.708996 28 C 7.625753 4.081105 1.358444 4.048613 4.716897 29 C 7.894057 3.623623 2.360285 4.968790 5.175409 30 C 6.991302 2.347336 3.617766 4.819390 4.715583 31 C 5.670741 1.367662 4.072304 3.705587 3.679912 32 H 8.034666 6.918879 6.995215 4.944507 3.143775 33 H 6.798824 3.339590 5.060827 4.309381 2.138416 34 H 4.108859 4.824341 5.748097 0.974261 3.310626 35 H 2.839796 2.366857 6.280503 3.364661 4.120262 36 H 2.454769 7.331126 10.627494 6.035464 6.864630 37 H 4.439086 8.806369 11.363870 6.559343 7.307430 38 H 6.781752 10.878932 12.669432 7.969498 8.833617 39 H 7.136123 9.824077 9.743580 5.818973 7.583117 40 H 4.945283 7.455276 7.971755 3.653597 5.737369 41 H 6.578562 4.525342 2.588318 2.265880 3.844096 42 H 8.927799 4.508094 2.602303 6.010825 6.141987 43 H 7.442109 2.554054 4.515134 5.787634 5.431674 44 H 4.119831 2.344510 6.230302 3.376142 2.077551 45 H 3.508700 3.886156 6.796672 2.716594 2.047523 46 H 4.228931 4.686613 5.482310 2.686804 5.271536 47 H 3.475240 4.417498 6.596568 3.974977 5.996920 48 H 4.625533 3.480859 4.916176 3.405080 5.303077 6 7 8 9 10 6 N 0.000000 7 N 2.254975 0.000000 8 N 4.540566 6.494990 0.000000 9 N 9.291949 11.380310 7.639421 0.000000 10 C 1.321472 1.362232 5.832298 10.085103 0.000000 11 C 2.207080 1.323898 5.711474 11.425813 2.103015 12 C 2.453249 3.617684 3.390238 10.075663 3.499543 13 C 3.381011 4.452558 2.985445 10.035636 4.372306 14 C 4.687749 5.934180 2.488032 10.069619 5.805043 15 C 5.866212 7.000607 3.204216 10.409754 6.909649 16 C 4.782334 6.470666 1.301982 8.898742 6.052640 17 C 6.070143 8.069261 2.311364 7.759423 7.386961 18 C 5.317106 7.422319 1.384271 6.864454 6.623658 19 C 8.365002 10.507147 6.500832 1.156746 9.240514 20 C 5.721036 7.940185 2.470809 5.391509 6.947520 21 C 6.590987 8.839575 3.740161 4.829764 7.774114 22 C 7.330308 9.579175 4.887495 3.507863 8.408473 23 C 7.306152 9.507276 5.104324 2.585071 8.296364 24 C 6.527361 8.673135 4.266238 3.504257 7.521237 25 C 5.690981 7.855356 2.885060 4.828166 6.811614 26 C 4.101326 4.402676 4.449826 11.367885 4.733754 27 C 4.512050 4.559298 5.194238 11.517838 4.907788 28 C 5.581085 5.126777 6.543319 12.824827 5.741637 29 C 6.244401 5.543767 7.235634 13.929825 6.374242 30 C 5.955374 5.409679 6.727675 13.818093 6.240046 31 C 4.946809 4.854081 5.406018 12.605815 5.463569 32 H 2.103728 2.156697 6.468621 9.825337 1.079744 33 H 3.236046 2.148606 6.187213 12.352308 3.159394 34 H 3.399316 5.126876 1.906261 8.168656 4.533984 35 H 5.125299 6.142850 3.321267 10.954014 6.183778 36 H 6.922842 8.947973 3.353436 7.714251 8.223819 37 H 6.918657 9.129388 4.078668 5.631254 8.123795 38 H 8.132770 10.369374 5.841899 3.494576 9.178101 39 H 6.819367 8.850023 4.904278 3.488473 7.700085 40 H 5.322759 7.367941 2.544063 5.637574 6.419260 41 H 4.338591 4.663945 4.928737 10.704578 4.755597 42 H 7.186845 6.267040 8.306183 14.924674 7.194843 43 H 6.729503 6.052443 7.494491 14.737065 6.980066 44 H 3.256788 3.975501 4.077323 10.989031 4.130217 45 H 2.516478 4.193368 2.778850 9.240113 3.755202 46 H 5.821583 7.080180 3.034460 9.697705 6.851564 47 H 6.749832 7.974837 3.503850 10.599366 7.854807 48 H 6.204947 7.004115 4.207597 11.372630 7.108866 11 12 13 14 15 11 C 0.000000 12 C 2.540957 0.000000 13 C 3.398737 1.562942 0.000000 14 C 4.810266 2.551899 1.574652 0.000000 15 C 5.920547 3.940691 2.586177 1.542077 0.000000 16 C 5.478539 2.979077 2.532223 1.509982 2.496188 17 C 7.242525 4.793862 4.833393 3.929963 4.703262 18 C 6.718613 4.399314 4.287989 3.685696 4.383390 19 C 10.468216 9.004918 8.959408 8.945548 9.315440 20 C 7.447765 5.386266 5.303820 4.951743 5.521435 21 C 8.419541 6.415467 6.542420 6.163285 6.814427 22 C 9.312024 7.502650 7.613233 7.363983 7.933544 23 C 9.343238 7.713595 7.659220 7.568887 7.986251 24 C 8.476227 6.882746 6.634906 6.625431 6.922439 25 C 7.490749 5.682364 5.378726 5.262567 5.609995 26 C 3.307907 2.540561 1.534385 2.562330 3.020308 27 C 3.763465 3.618382 2.546673 3.641649 3.684420 28 C 4.417839 4.759152 3.819639 4.789800 4.669699 29 C 4.698520 5.123647 4.371033 5.159321 5.113406 30 C 4.334217 4.427569 3.866525 4.462982 4.655634 31 C 3.637182 3.137982 2.577669 3.168488 3.639220 32 H 3.145549 4.484849 5.308997 6.721907 7.786419 33 H 1.078700 2.878745 3.574404 4.860222 5.896845 34 H 4.455647 2.690475 1.942680 2.482989 3.103064 35 H 4.907587 2.732464 2.174331 1.090682 2.153940 36 H 8.154916 5.746251 5.889247 4.963462 5.699846 37 H 8.640200 6.554402 6.827058 6.326967 7.089854 38 H 10.134638 8.352512 8.567590 8.290212 8.909118 39 H 8.743655 7.349262 6.980428 7.100755 7.261569 40 H 6.961808 5.213814 4.676467 4.646189 4.841953 41 H 4.078970 3.860739 2.738798 3.875032 3.838286 42 H 5.529315 6.170721 5.453058 6.208229 6.073389 43 H 4.962539 5.104061 4.713882 5.139794 5.366017 44 H 2.752429 1.088866 2.193570 2.799732 4.221189 45 H 3.318464 1.088314 2.181762 2.744754 4.204331 46 H 6.141303 4.273237 2.828155 2.183060 1.090886 47 H 6.859052 4.720294 3.530054 2.171788 1.091544 48 H 5.891976 4.259302 2.850992 2.182228 1.091195 16 17 18 19 20 16 C 0.000000 17 C 2.443547 0.000000 18 C 2.235117 1.370914 0.000000 19 C 7.752124 6.615506 5.707729 0.000000 20 C 3.604289 2.537489 1.473060 4.234773 0.000000 21 C 4.731641 3.033527 2.507306 3.719922 1.404960 22 C 5.988973 4.410693 3.780094 2.453976 2.427824 23 C 6.340064 5.212481 4.279413 1.428336 2.806440 24 C 5.555655 4.947381 3.772051 2.453741 2.428158 25 C 4.171412 3.766844 2.493858 3.720700 1.404396 26 C 3.889788 6.279136 5.783941 10.321500 6.789820 27 C 4.885959 7.257723 6.567493 10.537263 7.380173 28 C 6.142808 8.553407 7.920545 11.866075 8.758239 29 C 6.613982 9.036494 8.587773 12.932086 9.575590 30 C 5.920868 8.279821 8.013091 12.768604 9.138167 31 C 4.582258 6.919055 6.663787 11.534851 7.814228 32 H 6.847907 7.990639 7.147602 9.072081 7.267298 33 H 5.743521 7.655283 7.255935 11.365273 8.130205 34 H 2.420190 4.175674 3.160269 7.113044 3.775046 35 H 2.117924 4.264494 4.333959 9.815954 5.707775 36 H 3.500229 1.078224 2.213254 6.609141 2.940332 37 H 4.838669 2.750006 2.733151 4.582250 2.163485 38 H 6.873249 5.071218 4.650571 2.677619 3.408377 39 H 6.194938 5.883357 4.638942 2.677572 3.408860 40 H 3.797124 4.039509 2.696212 4.590839 2.153160 41 H 4.892008 7.142815 6.278578 9.766488 6.905257 42 H 7.676676 10.102447 9.661883 13.943475 10.642407 43 H 6.573604 8.851697 8.723449 13.669564 9.922996 44 H 3.366696 5.115784 4.995362 9.900727 6.125810 45 H 2.571405 3.936117 3.551241 8.156164 4.498915 46 H 2.784232 4.832062 4.234951 8.640810 5.140490 47 H 2.703212 4.514876 4.435603 9.495364 5.631299 48 H 3.449562 5.734180 5.436311 10.294085 6.566616 21 22 23 24 25 21 C 0.000000 22 C 1.385713 0.000000 23 C 2.414475 1.404412 0.000000 24 C 2.791300 2.428756 1.402924 0.000000 25 C 2.416753 2.791373 2.414346 1.386910 0.000000 26 C 8.057994 9.100413 9.062360 7.958342 6.748520 27 C 8.708043 9.616012 9.376988 8.159425 7.075690 28 C 10.090083 10.996593 10.731035 9.490528 8.432421 29 C 10.872342 11.877221 11.735748 10.548117 9.409881 30 C 10.370097 11.475508 11.497167 10.403373 9.175644 31 C 9.019759 10.150045 10.234576 9.193698 7.933686 32 H 7.994103 8.466341 8.265357 7.556245 7.030359 33 H 9.138929 10.113222 10.191252 9.297209 8.232418 34 H 5.101027 6.000467 5.858176 4.747983 3.553034 35 H 6.806393 8.079050 8.415969 7.561861 6.185915 36 H 2.937932 4.256788 5.278394 5.287272 4.290211 37 H 1.082847 2.130415 3.389481 3.873921 3.403945 38 H 2.144914 1.082775 2.159772 3.410140 3.874123 39 H 3.874249 3.410433 2.158376 1.082952 2.146247 40 H 3.397601 3.873068 3.393948 2.139697 1.081703 41 H 8.250541 9.044883 8.675754 7.407101 6.423422 42 H 11.946554 12.939408 12.767696 11.558970 10.443410 43 H 11.110038 12.266971 12.369962 11.320482 10.060371 44 H 7.076553 8.243838 8.578742 7.815938 6.575906 45 H 5.426430 6.532298 6.847666 6.139957 4.950121 46 H 6.499683 7.491384 7.374425 6.214863 4.981940 47 H 6.833757 7.993741 8.151141 7.181383 5.866014 48 H 7.873507 8.980648 8.986524 7.873050 6.587770 26 27 28 29 30 26 C 0.000000 27 C 1.399037 0.000000 28 C 2.410884 1.384687 0.000000 29 C 2.836731 2.432554 1.384763 0.000000 30 C 2.450696 2.787438 2.377884 1.391653 0.000000 31 C 1.396050 2.376197 2.713901 2.394534 1.384583 32 H 5.715798 5.759804 6.567403 7.281900 7.247316 33 H 3.112242 3.654833 4.057749 4.035228 3.536664 34 H 3.214307 3.621929 5.004731 5.898008 5.659991 35 H 2.804043 4.079248 5.043886 5.120012 4.173141 36 H 7.330821 8.331596 9.622700 10.076414 9.275742 37 H 8.357830 9.150129 10.520967 11.191479 10.564850 38 H 10.072448 10.634191 12.017366 12.869050 12.421285 39 H 8.182654 8.199229 9.474402 10.621833 10.618475 40 H 5.940320 6.150539 7.483064 8.507899 8.365014 41 H 2.150058 1.080187 2.142878 3.402993 3.867446 42 H 3.918851 3.407585 2.148688 1.082310 2.163935 43 H 3.415672 3.869378 3.374161 2.162168 1.082461 44 H 2.784206 4.047578 4.995157 5.062134 4.118866 45 H 3.480053 4.506858 5.734282 6.171074 5.469271 46 H 3.351229 3.674397 4.740812 5.447433 5.234545 47 H 4.026816 4.746460 5.653317 5.979055 5.425097 48 H 2.689023 3.221580 3.950056 4.255028 3.859533 31 32 33 34 35 31 C 0.000000 32 H 6.508295 0.000000 33 H 3.033139 4.172513 0.000000 34 H 4.461032 5.187683 4.998074 0.000000 35 H 2.901674 7.168789 4.765493 3.482375 0.000000 36 H 7.916085 8.774722 8.577371 5.215624 5.204826 37 H 9.189700 8.399957 9.303504 5.623644 6.816451 38 H 11.079331 9.187179 10.945026 7.018330 8.941857 39 H 9.486799 7.659886 9.581735 5.041442 8.101115 40 H 7.183089 6.711053 7.655817 2.784806 5.654306 41 H 3.364941 5.473736 4.235022 3.178949 4.548190 42 H 3.387383 8.058568 4.804328 6.949044 6.126908 43 H 2.136240 8.003467 4.031545 6.582183 4.648678 44 H 2.863589 5.160487 2.737400 3.658346 2.533682 45 H 4.140457 4.600589 3.818260 2.567119 3.024226 46 H 4.268841 7.629797 6.262383 2.705327 3.066549 47 H 4.450053 8.729778 6.805409 3.908435 2.498409 48 H 3.077640 8.030014 5.702871 3.779245 2.480747 36 37 38 39 40 36 H 0.000000 37 H 2.327231 0.000000 38 H 4.715610 2.451643 0.000000 39 H 6.297572 4.956842 4.305696 0.000000 40 H 4.762523 4.300884 4.955823 2.466572 0.000000 41 H 8.217162 8.802511 10.084971 7.346983 5.453962 42 H 11.138997 12.272661 13.936830 11.590341 9.520546 43 H 9.800044 11.223296 13.182194 11.586326 9.289857 44 H 6.000421 7.073240 9.039773 8.342265 6.152636 45 H 4.836880 5.517316 7.340696 6.717422 4.653797 46 H 5.839914 6.931594 8.513742 6.438225 4.106237 47 H 5.403411 7.018158 8.920813 7.595832 5.209621 48 H 6.727877 8.149908 9.966234 8.137739 5.755829 41 42 43 44 45 41 H 0.000000 42 H 4.286403 0.000000 43 H 4.949511 2.520195 0.000000 44 H 4.528048 6.063547 4.592819 0.000000 45 H 4.579344 7.229325 6.122601 1.764384 0.000000 46 H 3.520914 6.395666 6.065946 4.786997 4.456166 47 H 4.917179 6.889822 6.002903 4.883634 4.842141 48 H 3.589324 5.148158 4.549111 4.413260 4.758909 46 47 48 46 H 0.000000 47 H 1.770878 0.000000 48 H 1.772622 1.766891 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2259014 0.0713321 0.0652391 Standard basis: 6-311++G(d,p) (5D, 7F) 809 basis functions, 1283 primitive gaussians, 840 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3105.4712289012 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.02D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.37D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-94581.chk" B after Tr= 0.041942 -0.016796 0.021156 Rot= 0.999999 0.000649 0.000464 -0.000776 Ang= 0.13 deg. ExpMin= 3.60D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 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= 41336832. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1042. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2049 979. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2941. Iteration 1 A^-1*A deviation from orthogonality is 2.84D-15 for 2300 2095. Error on total polarization charges = 0.02235 SCF Done: E(RB3LYP) = -1795.82698535 A.U. after 13 cycles NFock= 13 Conv=0.34D-08 -V/T= 2.0034 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.001052449 -0.000479087 -0.000439680 2 9 0.000042172 -0.000500747 -0.000062251 3 9 0.001571244 -0.000585597 -0.000895436 4 8 0.003083299 0.002369557 -0.003175860 5 7 0.002971293 0.001282100 0.000795971 6 7 -0.000304546 -0.001482128 0.001584763 7 7 0.001094510 0.001757192 -0.000668809 8 7 -0.000812416 -0.001039064 0.001098577 9 7 0.000005253 -0.000249279 0.000329017 10 6 -0.002730610 -0.000375304 -0.001886216 11 6 -0.000400482 -0.000925037 0.000797454 12 6 -0.000494404 -0.000394478 -0.000640790 13 6 -0.000785083 0.000424590 -0.000102344 14 6 0.000617799 0.000017849 -0.000524239 15 6 -0.000286593 -0.000049608 -0.000147401 16 6 -0.002791497 0.001226942 0.000184425 17 6 0.000353767 0.000068698 -0.000298708 18 6 0.000282312 -0.000315815 0.000920338 19 6 0.000244170 0.000374381 -0.000504862 20 6 0.000044656 -0.000039118 -0.000102441 21 6 -0.000095324 0.000024333 -0.000182127 22 6 0.000312289 -0.000162280 0.000051899 23 6 -0.000401667 -0.000043817 0.000260418 24 6 0.000299821 -0.000189840 0.000147317 25 6 -0.000327409 0.000287488 0.000120482 26 6 -0.000097133 -0.000473768 0.000381598 27 6 0.000143233 -0.000185842 0.000049833 28 6 -0.002288677 0.000864256 0.001478756 29 6 0.000758935 -0.000273344 -0.000485693 30 6 -0.000180676 -0.000022226 0.000248798 31 6 -0.000552108 -0.000090865 0.000188641 32 1 -0.000221672 -0.000077964 -0.000105834 33 1 0.000478746 0.000385716 0.000099650 34 1 -0.000704207 -0.001429366 0.001861707 35 1 -0.000131003 0.000120426 -0.000138432 36 1 -0.000007524 0.000061430 -0.000102800 37 1 0.000028493 -0.000059572 -0.000038441 38 1 0.000008173 -0.000003929 -0.000092970 39 1 -0.000096439 0.000029440 0.000046136 40 1 0.000073643 -0.000120570 0.000046789 41 1 0.000097729 -0.000098185 0.000056775 42 1 -0.000155587 0.000052074 0.000059557 43 1 0.000044041 -0.000007328 -0.000051506 44 1 0.000208039 0.000293628 -0.000007919 45 1 0.000224733 0.000075997 -0.000209597 46 1 -0.000062923 -0.000034522 -0.000014979 47 1 -0.000080319 -0.000061782 -0.000002338 48 1 -0.000032497 0.000054362 0.000072771 ------------------------------------------------------------------- Cartesian Forces: Max 0.003175860 RMS 0.000825699 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002670755 RMS 0.000603762 Search for a local minimum. Step number 2 out of a maximum of 270 All quantities printed in 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= -2.85D-04 DEPred=-4.98D-04 R= 5.72D-01 TightC=F SS= 1.41D+00 RLast= 2.42D-01 DXNew= 5.0454D-01 7.2711D-01 Trust test= 5.72D-01 RLast= 2.42D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Eigenvalues --- 0.00226 0.00230 0.00253 0.00372 0.00648 Eigenvalues --- 0.00977 0.01107 0.01180 0.01298 0.01404 Eigenvalues --- 0.01591 0.01633 0.01691 0.01712 0.01761 Eigenvalues --- 0.01948 0.02046 0.02057 0.02117 0.02123 Eigenvalues --- 0.02142 0.02145 0.02157 0.02158 0.02186 Eigenvalues --- 0.02188 0.02195 0.02197 0.02215 0.02232 Eigenvalues --- 0.02236 0.02254 0.02269 0.02284 0.02320 Eigenvalues --- 0.02421 0.02476 0.02514 0.03997 0.04238 Eigenvalues --- 0.04623 0.05046 0.05344 0.05448 0.05581 Eigenvalues --- 0.05856 0.06517 0.07145 0.09667 0.12856 Eigenvalues --- 0.15361 0.15996 0.15998 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16007 0.16458 Eigenvalues --- 0.17316 0.17699 0.18481 0.21986 0.22094 Eigenvalues --- 0.22357 0.22839 0.23370 0.23552 0.23680 Eigenvalues --- 0.23859 0.24488 0.24544 0.24748 0.24997 Eigenvalues --- 0.24998 0.24999 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25357 0.26567 0.28299 0.28449 Eigenvalues --- 0.29466 0.30512 0.32024 0.33403 0.34572 Eigenvalues --- 0.34673 0.34698 0.34755 0.34793 0.34952 Eigenvalues --- 0.35360 0.35587 0.35645 0.35651 0.35675 Eigenvalues --- 0.35727 0.35775 0.35951 0.36097 0.36172 Eigenvalues --- 0.36262 0.37195 0.40890 0.41453 0.42173 Eigenvalues --- 0.42658 0.42752 0.43220 0.45149 0.45171 Eigenvalues --- 0.46273 0.46382 0.46431 0.46721 0.46947 Eigenvalues --- 0.47900 0.47937 0.48239 0.48785 0.50398 Eigenvalues --- 0.50970 0.51797 0.53135 0.53661 0.58356 Eigenvalues --- 0.61526 0.64231 1.30303 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-5.73965439D-04. DidBck=F Rises=F RFO-DIIS coefs: 0.85917 0.14083 Iteration 1 RMS(Cart)= 0.06012176 RMS(Int)= 0.00084864 Iteration 2 RMS(Cart)= 0.00144167 RMS(Int)= 0.00000912 Iteration 3 RMS(Cart)= 0.00000089 RMS(Int)= 0.00000910 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31109 -0.00107 0.00030 -0.00371 -0.00341 3.30768 R2 3.25971 0.00008 0.00049 -0.00219 -0.00170 3.25800 R3 2.58451 -0.00022 0.00034 -0.00183 -0.00149 2.58301 R4 2.56709 0.00190 -0.00132 0.00839 0.00707 2.57416 R5 2.67486 0.00110 -0.00096 0.00608 0.00512 2.67998 R6 1.84109 0.00241 -0.00043 0.00512 0.00469 1.84577 R7 2.57245 -0.00108 -0.00052 0.00091 0.00039 2.57284 R8 2.55001 0.00004 0.00097 -0.00431 -0.00334 2.54667 R9 2.75014 0.00104 -0.00100 0.00640 0.00540 2.75555 R10 2.49722 0.00000 -0.00003 0.00012 0.00009 2.49731 R11 2.57425 -0.00011 -0.00010 0.00030 0.00020 2.57444 R12 2.50180 -0.00053 -0.00119 0.00482 0.00363 2.50543 R13 2.46039 0.00131 -0.00019 0.00230 0.00212 2.46251 R14 2.61589 0.00034 -0.00014 0.00116 0.00101 2.61691 R15 2.18593 0.00031 -0.00025 0.00128 0.00103 2.18697 R16 2.04042 -0.00025 -0.00015 0.00019 0.00004 2.04046 R17 2.03845 -0.00023 0.00007 -0.00078 -0.00070 2.03774 R18 2.95353 0.00026 0.00002 0.00059 0.00061 2.95414 R19 2.05766 0.00001 0.00034 -0.00153 -0.00118 2.05647 R20 2.05662 -0.00025 0.00016 -0.00121 -0.00105 2.05556 R21 2.97566 0.00191 0.00051 0.00290 0.00341 2.97907 R22 2.89957 -0.00136 -0.00044 -0.00127 -0.00171 2.89786 R23 2.91410 0.00015 0.00003 0.00023 0.00026 2.91436 R24 2.85345 0.00169 0.00011 0.00326 0.00337 2.85682 R25 2.06109 0.00020 0.00028 -0.00084 -0.00057 2.06052 R26 2.06148 -0.00003 -0.00009 0.00035 0.00026 2.06173 R27 2.06272 0.00010 0.00016 -0.00054 -0.00038 2.06234 R28 2.06206 -0.00005 -0.00001 -0.00008 -0.00009 2.06198 R29 2.59065 -0.00044 -0.00004 -0.00048 -0.00053 2.59012 R30 2.03755 -0.00009 -0.00007 0.00013 0.00006 2.03761 R31 2.78368 0.00017 0.00013 -0.00023 -0.00010 2.78358 R32 2.69916 0.00001 0.00046 -0.00208 -0.00161 2.69755 R33 2.65499 -0.00006 -0.00036 0.00154 0.00118 2.65617 R34 2.65392 -0.00011 -0.00044 0.00182 0.00138 2.65530 R35 2.61862 0.00023 0.00011 -0.00018 -0.00007 2.61855 R36 2.04628 -0.00006 0.00012 -0.00067 -0.00055 2.04573 R37 2.65395 -0.00026 -0.00038 0.00129 0.00091 2.65487 R38 2.04615 -0.00009 0.00003 -0.00031 -0.00028 2.04586 R39 2.65114 -0.00012 -0.00031 0.00123 0.00092 2.65206 R40 2.62088 0.00027 0.00014 -0.00025 -0.00010 2.62078 R41 2.04648 -0.00011 -0.00000 -0.00020 -0.00020 2.04628 R42 2.04412 -0.00004 0.00003 -0.00021 -0.00018 2.04394 R43 2.64380 -0.00034 -0.00014 0.00008 -0.00006 2.64374 R44 2.63815 -0.00020 -0.00007 0.00002 -0.00005 2.63810 R45 2.61668 -0.00037 0.00010 -0.00101 -0.00091 2.61577 R46 2.04126 0.00015 0.00007 -0.00005 0.00002 2.04128 R47 2.61682 -0.00022 0.00014 -0.00092 -0.00078 2.61604 R48 2.62984 0.00037 0.00013 -0.00001 0.00012 2.62996 R49 2.04527 -0.00006 -0.00002 -0.00004 -0.00005 2.04521 R50 2.61648 0.00002 -0.00002 0.00015 0.00013 2.61661 R51 2.04555 -0.00002 0.00005 -0.00026 -0.00021 2.04535 A1 1.55845 0.00070 -0.00009 0.00216 0.00207 1.56052 A2 1.87314 -0.00016 0.00141 -0.00705 -0.00564 1.86750 A3 1.90274 0.00102 0.00047 0.00062 0.00109 1.90382 A4 2.11383 -0.00070 -0.00126 0.00379 0.00253 2.11636 A5 2.26661 -0.00032 0.00079 -0.00439 -0.00360 2.26300 A6 1.80134 -0.00196 -0.00143 0.00066 -0.00076 1.80057 A7 1.79852 -0.00181 -0.00098 -0.00083 -0.00180 1.79671 A8 1.96499 0.00093 0.00058 0.00035 0.00095 1.96593 A9 1.99533 0.00228 0.00167 -0.00063 0.00104 1.99636 A10 2.12984 -0.00119 -0.00085 0.00016 -0.00069 2.12915 A11 2.15800 -0.00109 -0.00082 0.00045 -0.00037 2.15763 A12 1.92685 0.00047 0.00027 0.00017 0.00044 1.92729 A13 2.14789 0.00034 0.00023 0.00073 0.00096 2.14885 A14 2.20840 -0.00081 -0.00050 -0.00096 -0.00146 2.20694 A15 1.98314 0.00108 0.00048 0.00128 0.00176 1.98490 A16 1.89602 -0.00043 0.00075 -0.00287 -0.00213 1.89389 A17 1.85559 -0.00056 -0.00119 0.00059 -0.00060 1.85499 A18 1.92587 0.00013 -0.00027 0.00473 0.00447 1.93034 A19 1.91029 -0.00046 -0.00035 -0.00191 -0.00226 1.90803 A20 1.88966 0.00020 0.00057 -0.00217 -0.00160 1.88806 A21 1.91728 -0.00091 0.00041 -0.00313 -0.00272 1.91456 A22 1.91518 0.00215 0.00141 0.00738 0.00880 1.92398 A23 1.87073 -0.00081 -0.00135 -0.00053 -0.00188 1.86885 A24 1.89970 -0.00013 0.00052 -0.00075 -0.00022 1.89947 A25 1.92361 0.00136 -0.00009 0.00231 0.00221 1.92582 A26 1.93730 -0.00165 -0.00092 -0.00524 -0.00615 1.93115 A27 1.95733 -0.00055 -0.00014 0.00273 0.00253 1.95986 A28 1.92572 0.00267 0.00153 0.00995 0.01146 1.93717 A29 1.88409 -0.00085 -0.00071 -0.00473 -0.00543 1.87866 A30 1.91532 -0.00107 -0.00014 0.00133 0.00113 1.91645 A31 1.89510 0.00047 -0.00009 -0.00480 -0.00489 1.89021 A32 1.88436 -0.00071 -0.00050 -0.00516 -0.00564 1.87871 A33 1.93477 0.00010 -0.00049 0.00277 0.00227 1.93705 A34 1.91853 0.00003 0.00066 -0.00292 -0.00227 1.91626 A35 1.93329 -0.00012 -0.00014 0.00006 -0.00009 1.93321 A36 1.89317 -0.00005 0.00014 -0.00077 -0.00062 1.89255 A37 1.89635 0.00003 -0.00033 0.00174 0.00140 1.89776 A38 1.88654 0.00002 0.00017 -0.00093 -0.00076 1.88579 A39 1.98061 -0.00108 -0.00028 -0.00150 -0.00182 1.97879 A40 2.13330 -0.00044 -0.00060 0.00127 0.00061 2.13391 A41 2.16924 0.00152 0.00086 0.00008 0.00089 2.17014 A42 1.93011 0.00023 0.00013 -0.00023 -0.00012 1.92999 A43 2.10309 -0.00019 0.00025 -0.00162 -0.00137 2.10172 A44 2.24976 -0.00004 -0.00038 0.00185 0.00147 2.25123 A45 1.99055 -0.00078 -0.00033 -0.00075 -0.00109 1.98946 A46 2.08865 0.00060 0.00009 0.00127 0.00137 2.09002 A47 2.20388 0.00018 0.00024 -0.00052 -0.00028 2.20360 A48 2.11493 -0.00011 0.00026 -0.00150 -0.00123 2.11370 A49 2.09672 0.00033 0.00006 0.00064 0.00070 2.09742 A50 2.07153 -0.00022 -0.00032 0.00085 0.00053 2.07206 A51 2.11029 0.00011 0.00016 -0.00040 -0.00024 2.11005 A52 2.09927 -0.00007 -0.00035 0.00135 0.00100 2.10028 A53 2.07351 -0.00005 0.00017 -0.00091 -0.00073 2.07277 A54 2.09173 0.00005 0.00039 -0.00162 -0.00124 2.09049 A55 2.09734 -0.00003 0.00039 -0.00185 -0.00146 2.09588 A56 2.09408 -0.00002 -0.00078 0.00348 0.00270 2.09679 A57 2.09541 0.00016 0.00027 -0.00075 -0.00049 2.09492 A58 2.09689 -0.00008 0.00050 -0.00248 -0.00198 2.09492 A59 2.09088 -0.00007 -0.00077 0.00323 0.00246 2.09335 A60 2.09191 0.00002 0.00057 -0.00253 -0.00196 2.08995 A61 2.09375 -0.00001 -0.00074 0.00328 0.00254 2.09630 A62 2.09752 -0.00000 0.00017 -0.00075 -0.00058 2.09693 A63 2.10998 0.00011 -0.00003 0.00049 0.00046 2.11044 A64 2.08475 0.00007 -0.00040 0.00219 0.00179 2.08654 A65 2.08843 -0.00018 0.00043 -0.00269 -0.00226 2.08617 A66 2.10174 -0.00024 -0.00045 0.00143 0.00096 2.10270 A67 2.14892 -0.00018 0.00002 -0.00054 -0.00054 2.14838 A68 2.03248 0.00042 0.00042 -0.00078 -0.00037 2.03211 A69 2.09454 -0.00030 -0.00001 -0.00100 -0.00101 2.09353 A70 2.08960 0.00015 -0.00031 0.00193 0.00162 2.09122 A71 2.09905 0.00015 0.00032 -0.00093 -0.00061 2.09844 A72 2.06628 -0.00031 0.00041 -0.00273 -0.00231 2.06396 A73 2.07210 -0.00005 -0.00002 -0.00005 -0.00007 2.07202 A74 2.14481 0.00037 -0.00039 0.00278 0.00239 2.14720 A75 2.05673 -0.00021 0.00034 -0.00203 -0.00170 2.05504 A76 2.10566 0.00027 -0.00063 0.00383 0.00319 2.10886 A77 2.12079 -0.00006 0.00030 -0.00179 -0.00150 2.11929 A78 2.08042 -0.00005 -0.00005 0.00024 0.00019 2.08060 A79 2.11760 -0.00004 0.00039 -0.00206 -0.00167 2.11593 A80 2.08516 0.00009 -0.00034 0.00182 0.00148 2.08664 A81 2.08286 -0.00016 0.00021 -0.00140 -0.00120 2.08166 A82 2.04293 0.00038 0.00009 0.00062 0.00071 2.04364 A83 2.15739 -0.00023 -0.00030 0.00079 0.00049 2.15788 A84 3.14630 -0.00045 -0.00091 -0.01374 -0.01465 3.13165 A85 3.13742 0.00033 0.00100 0.00844 0.00944 3.14687 D1 -0.00404 0.00017 0.00034 0.00808 0.00841 0.00437 D2 3.12861 -0.00023 -0.00109 -0.00881 -0.00990 3.11871 D3 0.00903 -0.00011 -0.00016 -0.00546 -0.00563 0.00340 D4 -3.11152 -0.00005 0.00038 -0.00512 -0.00475 -3.11627 D5 1.27824 0.00026 -0.00770 0.05011 0.04240 1.32064 D6 -0.80962 -0.00036 -0.00950 0.04839 0.03890 -0.77072 D7 -2.91494 0.00090 -0.00838 0.05081 0.04243 -2.87251 D8 -0.00181 -0.00006 0.00002 -0.00253 -0.00251 -0.00432 D9 3.13474 0.00004 -0.00010 0.00220 0.00211 3.13686 D10 0.00266 -0.00003 -0.00032 0.00127 0.00095 0.00361 D11 -3.13012 0.00013 -0.00072 0.00736 0.00664 -3.12348 D12 -3.13330 -0.00014 -0.00018 -0.00404 -0.00422 -3.13752 D13 0.01710 0.00002 -0.00058 0.00205 0.00148 0.01858 D14 -1.65049 0.00041 -0.00077 0.01636 0.01559 -1.63491 D15 2.48197 -0.00018 -0.00132 0.01150 0.01019 2.49216 D16 0.45175 0.00010 -0.00173 0.01514 0.01341 0.46516 D17 1.48489 0.00054 -0.00092 0.02221 0.02129 1.50617 D18 -0.66583 -0.00005 -0.00147 0.01735 0.01589 -0.64994 D19 -2.69606 0.00022 -0.00188 0.02099 0.01911 -2.67694 D20 0.00041 0.00014 0.00029 0.00304 0.00334 0.00375 D21 3.13605 0.00001 0.00012 -0.00003 0.00009 3.13614 D22 0.00113 -0.00016 -0.00048 -0.00233 -0.00281 -0.00168 D23 -3.13440 -0.00003 -0.00030 0.00080 0.00050 -3.13390 D24 -0.00225 0.00011 0.00047 0.00055 0.00102 -0.00123 D25 3.13016 -0.00005 0.00089 -0.00579 -0.00489 3.12526 D26 -0.00213 -0.00018 -0.00042 -0.00837 -0.00877 -0.01091 D27 -3.13457 0.00024 0.00106 0.00893 0.00998 -3.12459 D28 0.00945 0.00009 0.00029 0.00406 0.00435 0.01380 D29 3.13666 0.00007 -0.00006 0.00447 0.00441 3.14107 D30 0.96919 -0.00126 -0.01016 -0.00226 -0.01241 0.95678 D31 3.06648 0.00074 -0.00784 0.00442 -0.00343 3.06305 D32 -1.08828 -0.00054 -0.00870 -0.00110 -0.00980 -1.09807 D33 3.10349 -0.00096 -0.00903 -0.00153 -0.01056 3.09293 D34 -1.08241 0.00104 -0.00672 0.00514 -0.00157 -1.08399 D35 1.04602 -0.00024 -0.00757 -0.00037 -0.00794 1.03808 D36 -1.10192 -0.00093 -0.00871 -0.00250 -0.01121 -1.11313 D37 0.99536 0.00108 -0.00640 0.00417 -0.00223 0.99313 D38 3.12380 -0.00020 -0.00725 -0.00134 -0.00860 3.11520 D39 -1.08804 0.00026 0.00322 0.01912 0.02233 -1.06571 D40 1.05288 0.00042 0.00405 0.02992 0.03399 1.08687 D41 3.10827 0.00056 0.00388 0.02649 0.03037 3.13864 D42 3.09656 0.00014 0.00152 0.01894 0.02045 3.11702 D43 -1.04570 0.00030 0.00235 0.02974 0.03211 -1.01359 D44 1.00968 0.00045 0.00218 0.02631 0.02849 1.03818 D45 0.97647 -0.00041 0.00187 0.01988 0.02174 0.99820 D46 3.11738 -0.00025 0.00270 0.03069 0.03340 -3.13240 D47 -1.11042 -0.00010 0.00253 0.02726 0.02978 -1.08064 D48 -0.00053 0.00035 -0.00289 -0.05196 -0.05485 -0.05537 D49 -3.13087 0.00013 -0.00251 -0.06422 -0.06673 3.08558 D50 2.08543 -0.00046 -0.00325 -0.05475 -0.05800 2.02743 D51 -1.04492 -0.00068 -0.00287 -0.06701 -0.06988 -1.11480 D52 -2.09174 -0.00081 -0.00325 -0.05758 -0.06084 -2.15258 D53 1.06110 -0.00103 -0.00287 -0.06985 -0.07272 0.98838 D54 1.02694 0.00112 -0.00058 0.01489 0.01430 1.04124 D55 3.11983 0.00114 -0.00030 0.01380 0.01350 3.13333 D56 -1.07964 0.00110 0.00025 0.01081 0.01106 -1.06858 D57 -1.11985 -0.00115 -0.00234 -0.00072 -0.00305 -1.12290 D58 0.97304 -0.00113 -0.00206 -0.00180 -0.00385 0.96919 D59 3.05675 -0.00117 -0.00151 -0.00479 -0.00629 3.05046 D60 3.10737 0.00004 -0.00161 0.00754 0.00593 3.11330 D61 -1.08292 0.00006 -0.00133 0.00646 0.00513 -1.07779 D62 1.00079 0.00002 -0.00078 0.00347 0.00269 1.00348 D63 2.35114 -0.00002 -0.00427 0.01170 0.00742 2.35856 D64 -0.80038 -0.00048 -0.00587 -0.00707 -0.01295 -0.81334 D65 -1.76671 0.00038 -0.00350 0.02287 0.01939 -1.74732 D66 1.36495 -0.00009 -0.00509 0.00411 -0.00098 1.36397 D67 0.29592 -0.00008 -0.00397 0.01486 0.01090 0.30682 D68 -2.85560 -0.00054 -0.00557 -0.00390 -0.00947 -2.86507 D69 -0.01230 0.00005 -0.00003 0.00214 0.00210 -0.01019 D70 -3.13839 0.00007 0.00035 0.00167 0.00202 -3.13637 D71 3.10600 -0.00002 -0.00062 0.00170 0.00108 3.10708 D72 -0.02009 0.00000 -0.00023 0.00124 0.00100 -0.01909 D73 2.85114 0.00007 -0.00091 0.00774 0.00683 2.85797 D74 -0.29335 0.00006 -0.00106 0.00814 0.00709 -0.28626 D75 -0.30675 0.00004 -0.00132 0.00821 0.00689 -0.29985 D76 2.83195 0.00003 -0.00146 0.00861 0.00715 2.83910 D77 3.12688 0.00002 -0.00029 0.00200 0.00171 3.12859 D78 -0.03116 0.00002 -0.00093 0.00491 0.00398 -0.02718 D79 -0.01186 0.00003 -0.00014 0.00160 0.00146 -0.01040 D80 3.11328 0.00003 -0.00079 0.00451 0.00372 3.11701 D81 -3.12931 -0.00001 0.00039 -0.00221 -0.00183 -3.13114 D82 0.00450 -0.00004 0.00054 -0.00361 -0.00307 0.00143 D83 0.00946 -0.00002 0.00024 -0.00182 -0.00158 0.00788 D84 -3.13992 -0.00004 0.00040 -0.00322 -0.00282 3.14045 D85 0.00642 -0.00001 -0.00011 0.00018 0.00007 0.00649 D86 3.13888 -0.00001 -0.00030 0.00093 0.00064 3.13952 D87 -3.11895 -0.00001 0.00053 -0.00271 -0.00218 -3.12113 D88 0.01350 -0.00001 0.00034 -0.00195 -0.00161 0.01189 D89 3.14093 -0.00003 0.00017 -0.00179 -0.00162 3.13931 D90 0.00158 -0.00002 0.00027 -0.00177 -0.00150 0.00008 D91 0.00846 -0.00003 0.00035 -0.00252 -0.00217 0.00629 D92 -3.13089 -0.00001 0.00045 -0.00250 -0.00205 -3.13294 D93 3.13989 0.00004 -0.00007 0.00157 0.00150 3.14139 D94 0.00148 0.00003 -0.00036 0.00270 0.00233 0.00381 D95 -0.00395 0.00002 -0.00017 0.00155 0.00138 -0.00256 D96 3.14082 0.00002 -0.00046 0.00268 0.00221 -3.14015 D97 -0.00167 -0.00001 -0.00009 0.00026 0.00017 -0.00150 D98 -3.13546 0.00002 -0.00024 0.00164 0.00139 -3.13407 D99 3.13674 0.00000 0.00020 -0.00086 -0.00066 3.13608 D100 0.00295 0.00002 0.00005 0.00052 0.00057 0.00351 D101 -3.13230 -0.00004 0.00018 -0.00401 -0.00383 -3.13614 D102 0.01056 -0.00011 -0.00060 -0.00271 -0.00332 0.00724 D103 -0.00123 0.00016 -0.00018 0.00746 0.00728 0.00605 D104 -3.14155 0.00010 -0.00096 0.00876 0.00780 -3.13376 D105 -0.00766 -0.00015 -0.00042 -0.00037 -0.00079 -0.00845 D106 3.13226 0.00009 -0.00029 0.00594 0.00564 3.13790 D107 -3.13842 -0.00035 -0.00004 -0.01220 -0.01223 3.13254 D108 0.00150 -0.00012 0.00009 -0.00589 -0.00580 -0.00430 D109 3.14130 -0.00007 0.00026 -0.00379 -0.00352 3.13778 D110 0.00042 -0.00009 0.00018 -0.00436 -0.00417 -0.00376 D111 -0.00157 -0.00001 0.00105 -0.00509 -0.00404 -0.00560 D112 3.14073 -0.00003 0.00097 -0.00566 -0.00469 3.13604 D113 -3.14064 -0.00005 -0.00017 -0.00150 -0.00167 3.14088 D114 0.00048 0.00002 -0.00028 0.00176 0.00149 0.00197 D115 0.00024 -0.00003 -0.00009 -0.00092 -0.00101 -0.00077 D116 3.14136 0.00004 -0.00020 0.00233 0.00214 -3.13968 D117 -0.00003 0.00007 -0.00000 0.00267 0.00267 0.00264 D118 -3.14117 0.00011 0.00008 0.00383 0.00390 -3.13727 D119 -3.14114 -0.00000 0.00011 -0.00062 -0.00051 3.14154 D120 0.00090 0.00004 0.00019 0.00054 0.00073 0.00163 D121 3.13907 0.00023 0.00013 0.00700 0.00712 -3.13700 D122 -0.00089 0.00000 0.00000 0.00082 0.00082 -0.00006 D123 -0.00297 0.00019 0.00005 0.00586 0.00591 0.00294 D124 3.14026 -0.00004 -0.00008 -0.00031 -0.00039 3.13987 Item Value Threshold Converged? Maximum Force 0.002671 0.000450 NO RMS Force 0.000604 0.000300 NO Maximum Displacement 0.314062 0.001800 NO RMS Displacement 0.060111 0.001200 NO Predicted change in Energy=-2.995273D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.953782 7.993849 6.708839 2 9 0 -2.046938 10.729193 2.752851 3 9 0 2.411481 9.442465 -0.087327 4 8 0 1.124963 8.409693 4.433564 5 7 0 1.149148 11.238155 5.078795 6 7 0 2.167499 11.031510 5.958519 7 7 0 2.682825 12.718663 4.552519 8 7 0 -0.476416 7.366145 6.507880 9 7 0 3.708207 4.143334 12.031378 10 6 0 3.061235 11.937585 5.602607 11 6 0 1.479108 12.250624 4.252860 12 6 0 -0.062027 10.427181 5.119315 13 6 0 -0.025133 9.193187 4.160312 14 6 0 -1.331692 8.338839 4.379877 15 6 0 -1.394133 7.114438 3.444266 16 6 0 -1.450181 7.890529 5.818768 17 6 0 -2.173302 7.287860 8.074423 18 6 0 -0.857722 7.024193 7.794491 19 6 0 2.945911 4.633488 11.311669 20 6 0 0.123158 6.417210 8.710564 21 6 0 -0.110505 6.367892 10.095712 22 6 0 0.808208 5.782182 10.951873 23 6 0 1.994451 5.235679 10.434289 24 6 0 2.244487 5.284861 9.054209 25 6 0 1.315935 5.871095 8.207161 26 6 0 0.080451 9.654599 2.701712 27 6 0 1.208736 9.338378 1.937384 28 6 0 1.295560 9.765966 0.623743 29 6 0 0.302566 10.504722 0.003562 30 6 0 -0.829043 10.823137 0.748509 31 6 0 -0.914458 10.397150 2.063233 32 1 0 4.004633 12.043461 6.117082 33 1 0 0.825433 12.614308 3.476179 34 1 0 0.945912 7.917490 5.258002 35 1 0 -2.186264 8.980097 4.162096 36 1 0 -2.726364 7.093819 8.979470 37 1 0 -1.010070 6.800961 10.514231 38 1 0 0.615768 5.753148 12.016861 39 1 0 3.157283 4.863286 8.652172 40 1 0 1.508970 5.900842 7.143334 41 1 0 2.008844 8.759377 2.374898 42 1 0 0.406806 10.819220 -1.026757 43 1 0 -1.641392 11.394809 0.318670 44 1 0 -0.913016 11.065372 4.889544 45 1 0 -0.163920 10.082269 6.145896 46 1 0 -0.540117 6.455059 3.606147 47 1 0 -2.307794 6.549147 3.635839 48 1 0 -1.402672 7.426544 2.398740 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.894314 0.000000 3 F 8.779089 5.440568 0.000000 4 O 4.688919 4.273855 4.812504 0.000000 5 N 5.478740 3.985477 5.613091 2.901225 0.000000 6 N 6.001490 5.303696 6.255944 3.207225 1.361491 7 N 7.664523 5.437597 5.686410 4.583482 2.195685 8 N 2.563540 5.279856 7.493184 2.820673 4.435900 9 N 9.356173 12.750933 13.290045 9.088550 10.257860 10 C 7.277172 5.972835 6.246851 4.190684 2.102299 11 C 6.618344 4.122837 5.252836 3.861453 1.347640 12 C 4.099992 3.103423 5.847822 2.439151 1.458172 13 C 4.063297 2.903094 4.903230 1.418186 2.530700 14 C 2.859066 2.978688 5.931715 2.458263 3.879315 15 C 3.723346 3.737735 5.689865 3.000374 5.113219 16 C 1.750347 4.220661 7.225157 2.969797 4.302403 17 C 1.724062 6.338601 9.606077 5.039138 5.968023 18 C 2.551928 6.368626 8.868979 4.140832 5.400001 19 C 8.202710 11.633552 12.383416 8.055055 9.257360 20 C 3.995029 7.667912 9.580787 4.823519 6.122412 21 C 4.711567 8.757187 10.931957 6.144531 7.104622 22 C 6.086656 9.992435 11.740191 7.035091 8.023524 23 C 6.780228 10.272099 11.339108 6.843909 8.088608 24 C 6.313586 9.368254 10.043965 5.689312 7.241919 25 C 4.998153 8.041115 9.096892 4.552031 6.214486 26 C 5.293555 2.383937 3.641076 2.374891 3.049637 27 C 6.473105 3.633011 2.357304 2.664655 3.671670 28 C 7.630577 4.078382 1.362187 4.047631 4.694280 29 C 7.865686 3.623417 2.363085 4.968943 5.197366 30 C 6.931444 2.347229 3.620203 4.818971 4.778792 31 C 5.613943 1.366872 4.074089 3.705090 3.749583 32 H 8.072736 7.047473 6.913609 4.932646 3.143303 33 H 6.788313 3.511037 5.027395 4.322625 2.137046 34 H 4.161535 4.810261 5.748563 0.976740 3.331702 35 H 2.836841 2.250493 6.277789 3.370947 4.130876 36 H 2.453067 7.242123 10.682714 6.101599 6.885520 37 H 4.436441 8.760430 11.448912 6.642357 7.341314 38 H 6.777723 10.847714 12.780728 8.051267 8.860393 39 H 7.135970 9.812990 9.894642 5.874009 7.578957 40 H 4.948294 7.431944 8.101856 3.712769 5.733996 41 H 6.633003 4.524643 2.586750 2.267516 3.767556 42 H 8.894701 4.507150 2.607049 6.011379 6.164766 43 H 7.356844 2.555924 4.516886 5.787572 5.520004 44 H 4.112033 2.442182 6.201237 3.378448 2.078025 45 H 3.530118 3.934085 6.774592 2.718604 2.049128 46 H 4.221416 4.611599 5.592698 2.697723 5.282076 47 H 3.456558 4.280245 6.671193 3.985200 6.001614 48 H 4.615705 3.383484 4.979179 3.390580 5.312519 6 7 8 9 10 6 N 0.000000 7 N 2.255855 0.000000 8 N 4.552690 6.515649 0.000000 9 N 9.311303 11.424579 7.642421 0.000000 10 C 1.321518 1.362337 5.850860 10.124130 0.000000 11 C 2.206670 1.325817 5.724275 11.454360 2.103078 12 C 2.457695 3.620271 3.386706 10.073630 3.502807 13 C 3.379441 4.462717 3.008790 10.069386 4.374655 14 C 4.689021 5.943821 2.491190 10.077118 5.808945 15 C 5.860900 7.018344 3.208004 10.421124 6.911692 16 C 4.793006 6.480432 1.303102 8.902076 6.064509 17 C 6.110198 8.091934 2.310759 7.754849 7.424971 18 C 5.346153 7.448010 1.384808 6.862818 6.656125 19 C 8.378354 10.541602 6.500471 1.157293 9.271274 20 C 5.748465 7.971797 2.472202 5.389888 6.983283 21 C 6.637394 8.880426 3.742049 4.824730 7.827478 22 C 7.371343 9.621886 4.889608 3.501591 8.460482 23 C 7.324898 9.542753 5.104974 2.584738 8.330590 24 C 6.527878 8.701652 4.268353 3.508432 7.539188 25 C 5.693104 7.881242 2.887084 4.830399 6.828768 26 C 4.105904 4.425644 4.475940 11.427043 4.744712 27 C 4.467152 4.520862 5.255366 11.624308 4.860194 28 C 5.551731 5.106682 6.597129 12.944845 5.711622 29 C 6.262347 5.591080 7.263858 14.026190 6.404113 30 C 6.013892 5.513323 6.726477 13.874781 6.319694 31 C 5.007407 4.952415 5.397570 12.642910 5.541322 32 H 2.103390 2.156602 6.489207 9.873134 1.079765 33 H 3.235491 2.149256 6.199132 12.379791 3.158870 34 H 3.417619 5.154205 1.972104 8.231230 4.555712 35 H 5.137187 6.151206 3.321314 10.957402 6.193388 36 H 6.970040 8.971961 3.353384 7.708645 8.268106 37 H 6.982049 9.175984 4.081062 5.623776 8.190512 38 H 8.183672 10.416694 5.843243 3.486386 9.239601 39 H 6.803119 8.873511 4.905716 3.498697 7.704205 40 H 5.306713 7.387350 2.548072 5.640785 6.420719 41 H 4.246187 4.568614 5.019876 10.837126 4.650445 42 H 7.206885 6.317948 8.335141 15.032684 7.228085 43 H 6.815243 6.194911 7.476204 14.778011 7.094315 44 H 3.260893 3.972031 4.061270 10.967046 4.130846 45 H 2.524219 4.194446 2.757900 9.214294 3.760184 46 H 5.814529 7.107441 3.042071 9.714775 6.856653 47 H 6.746456 7.988085 3.502863 10.604964 7.856839 48 H 6.197897 7.024000 4.212675 11.388076 7.109200 11 12 13 14 15 11 C 0.000000 12 C 2.539839 0.000000 13 C 3.408699 1.563263 0.000000 14 C 4.818588 2.553427 1.576456 0.000000 15 C 5.940517 3.943927 2.589996 1.542214 0.000000 16 C 5.481170 2.975031 2.545222 1.511763 2.498743 17 C 7.250756 4.800571 4.854396 3.932243 4.698460 18 C 6.731976 4.401139 4.313351 3.689516 4.384100 19 C 10.488043 8.997768 8.986650 8.948589 9.321326 20 C 7.465819 5.386208 5.332245 4.956218 5.524690 21 C 8.442293 6.422204 6.574082 6.168200 6.815186 22 C 9.336360 7.506801 7.645569 7.369315 7.936585 23 C 9.364032 7.709070 7.687873 7.572895 7.992037 24 C 8.494739 6.873634 6.661562 6.630627 6.932414 25 C 7.507430 5.673755 5.404790 5.267617 5.619212 26 C 3.331913 2.542044 1.533480 2.557657 3.029555 27 C 3.730376 3.595138 2.546551 3.663144 3.740525 28 C 4.402011 4.742406 3.818328 4.800801 4.713852 29 C 4.742253 5.129315 4.371050 5.149173 5.119693 30 C 4.432354 4.455226 3.865670 4.428456 4.619619 31 C 3.736173 3.172882 2.576464 3.126911 3.593542 32 H 3.145873 4.488388 5.309617 6.724468 7.783694 33 H 1.078328 2.875935 3.591040 4.873345 5.930941 34 H 4.480029 2.708086 1.943002 2.477119 3.067628 35 H 4.913201 2.742755 2.171612 1.090382 2.150217 36 H 8.162075 5.754198 5.910015 4.965021 5.693307 37 H 8.666003 6.569124 6.860404 6.332362 7.087325 38 H 10.160819 8.359553 8.600581 8.294692 8.909668 39 H 8.760306 7.334982 7.003758 7.105129 7.273606 40 H 6.976780 5.201195 4.700152 4.652943 4.856328 41 H 3.999521 3.821244 2.740978 3.918670 3.928056 42 H 5.574326 6.176382 5.453094 6.197286 6.079378 43 H 5.093898 5.145570 4.713559 5.091981 5.305852 44 H 2.744530 1.088239 2.196632 2.805180 4.234405 45 H 3.314346 1.087757 2.179971 2.742637 4.197648 46 H 6.171230 4.277383 2.840714 2.184921 1.091022 47 H 6.872276 4.720521 3.532217 2.170108 1.091343 48 H 5.917277 4.266460 2.849873 2.182253 1.091150 16 17 18 19 20 16 C 0.000000 17 C 2.444196 0.000000 18 C 2.237192 1.370631 0.000000 19 C 7.752800 6.613002 5.705580 0.000000 20 C 3.606737 2.537013 1.473006 4.232652 0.000000 21 C 4.733435 3.031019 2.506927 3.718654 1.405583 22 C 5.991179 4.408649 3.779812 2.453309 2.428172 23 C 6.341669 5.210622 4.278108 1.427482 2.805170 24 C 5.559510 4.948620 3.773045 2.452022 2.429062 25 C 4.175397 3.768238 2.494939 3.718395 1.405124 26 C 3.894973 6.288631 5.808236 10.370814 6.825600 27 C 4.922524 7.301099 6.628077 10.631603 7.455714 28 C 6.168034 8.584093 7.973304 11.970704 8.830933 29 C 6.612318 9.034208 8.611558 13.012761 9.620386 30 C 5.890121 8.244648 8.004915 12.811806 9.149492 31 C 4.546888 6.883806 6.650367 11.560961 7.816879 32 H 6.862276 8.038271 7.186741 9.111110 7.310725 33 H 5.742842 7.649007 7.261558 11.383533 8.142236 34 H 2.460986 4.249489 3.238032 7.171579 3.853304 35 H 2.115074 4.262644 4.334152 9.815734 5.708799 36 H 3.500489 1.078258 2.213785 6.608108 2.941069 37 H 4.840272 2.746424 2.733136 4.580789 2.164413 38 H 6.874075 5.067255 4.649208 2.679645 3.408114 39 H 6.198476 5.884512 4.639547 2.677762 3.409399 40 H 3.803933 4.043497 2.699473 4.587592 2.154836 41 H 4.957821 7.220823 6.371817 9.887716 7.013004 42 H 7.673776 10.097472 9.685849 14.033784 10.689882 43 H 6.524386 8.792136 8.695074 13.696891 9.915343 44 H 3.351363 5.099154 4.977239 9.874419 6.105675 45 H 2.562265 3.945321 3.542747 8.126836 4.482477 46 H 2.790069 4.829735 4.238752 8.651335 5.147470 47 H 2.701848 4.501645 4.429758 9.496817 5.628478 48 H 3.451685 5.729440 5.438105 10.302992 6.571609 21 22 23 24 25 21 C 0.000000 22 C 1.385678 0.000000 23 C 2.413997 1.404895 0.000000 24 C 2.793505 2.431328 1.403410 0.000000 25 C 2.418297 2.792693 2.413345 1.386855 0.000000 26 C 8.093833 9.142779 9.109501 8.008238 6.793474 27 C 8.781941 9.698864 9.468204 8.255481 7.165448 28 C 10.160813 11.080538 10.828609 9.594453 8.525179 29 C 10.914920 11.934135 11.807852 10.626957 9.476099 30 C 10.379581 11.497846 11.532829 10.445273 9.206256 31 C 9.022305 10.162354 10.255590 9.218903 7.950326 32 H 8.060766 8.532054 8.308129 7.576509 7.049512 33 H 9.149421 10.127401 10.209117 9.319277 8.251891 34 H 5.188517 6.082653 5.923301 4.798772 3.608627 35 H 6.807363 8.080508 8.416618 7.564330 6.188202 36 H 2.935249 4.254876 5.277810 5.290300 4.293215 37 H 1.082555 2.129690 3.388753 3.875870 3.405514 38 H 2.143874 1.082624 2.161729 3.413111 3.875301 39 H 3.876349 3.413377 2.160277 1.082846 2.145757 40 H 3.399613 3.874289 3.392421 2.138190 1.081608 41 H 8.355945 9.158041 8.796047 7.532661 6.545043 42 H 11.991299 13.000787 12.847262 11.646118 10.515498 43 H 11.099732 12.270580 12.388704 11.346416 10.074001 44 H 7.057941 8.223536 8.554700 7.792853 6.554031 45 H 5.422222 6.521748 6.821900 6.105229 4.916581 46 H 6.504354 7.498696 7.384745 6.229347 4.995526 47 H 6.825751 7.988871 8.151897 7.188908 5.872661 48 H 7.876155 8.985990 8.995020 7.885673 6.599091 26 27 28 29 30 26 C 0.000000 27 C 1.399007 0.000000 28 C 2.409740 1.384205 0.000000 29 C 2.837615 2.433346 1.384348 0.000000 30 C 2.451053 2.787558 2.376366 1.391716 0.000000 31 C 1.396024 2.375877 2.711956 2.394778 1.384651 32 H 5.724563 5.710025 6.534741 7.310824 7.326336 33 H 3.148758 3.639578 4.058382 4.096683 3.658657 34 H 3.209547 3.621395 5.001548 5.892097 5.650556 35 H 2.779510 4.074768 5.025996 5.080567 4.109918 36 H 7.337987 8.373412 9.650618 10.068545 9.233437 37 H 8.388561 9.215416 10.579648 11.221187 10.563144 38 H 10.113352 10.714538 12.098263 12.922651 12.440580 39 H 8.235991 8.301304 9.589471 10.713247 10.671387 40 H 5.988269 6.245695 7.582203 8.580645 8.401731 41 H 2.151030 1.080200 2.142088 3.403065 3.867538 42 H 3.919736 3.409123 2.150204 1.082281 2.163078 43 H 3.416426 3.869416 3.372223 2.161139 1.082350 44 H 2.786372 4.024871 4.976276 5.066043 4.148964 45 H 3.479227 4.488778 5.720516 6.174491 5.488448 46 H 3.382331 3.762550 4.819393 5.485299 5.227779 47 H 4.027423 4.799015 5.692522 5.971096 5.365666 48 H 2.693636 3.269160 3.987978 4.256747 3.819575 31 32 33 34 35 31 C 0.000000 32 H 6.583425 0.000000 33 H 3.152685 4.172235 0.000000 34 H 4.451544 5.207440 5.024889 0.000000 35 H 2.833859 7.178675 4.769517 3.484347 0.000000 36 H 7.875870 8.831679 8.566054 5.292766 5.201619 37 H 9.184830 8.483277 9.311190 5.718431 6.817748 38 H 11.089773 9.266058 10.957314 7.104614 8.942143 39 H 9.519288 7.661566 9.607641 5.073333 8.103234 40 H 7.203972 6.709195 7.680226 2.817513 5.659006 41 H 3.365283 5.363984 4.180165 3.186046 4.565274 42 H 3.387022 8.091821 4.865596 6.943261 6.085276 43 H 2.137114 8.119109 4.188349 6.571369 4.571612 44 H 2.904231 5.162052 2.723785 3.674308 2.549258 45 H 4.163003 4.606944 3.810175 2.589662 3.039757 46 H 4.249800 7.628223 6.310148 2.660003 3.065077 47 H 4.384245 8.728733 6.828527 3.884634 2.490227 48 H 3.029095 8.023773 5.747888 3.732594 2.477290 36 37 38 39 40 36 H 0.000000 37 H 2.320975 0.000000 38 H 4.710944 2.449318 0.000000 39 H 6.300770 4.958697 4.309557 0.000000 40 H 4.767876 4.303339 4.956903 2.463747 0.000000 41 H 8.295580 8.899325 10.195368 7.476804 5.582032 42 H 11.127441 12.302372 13.994453 11.692730 9.599771 43 H 9.730628 11.200512 13.182214 11.624772 9.310451 44 H 5.982388 7.059160 9.019731 8.318087 6.133348 45 H 4.850371 5.528590 7.336036 6.674547 4.612783 46 H 5.836119 6.932686 8.518736 6.454989 4.125241 47 H 5.387602 7.004268 8.911922 7.607416 5.224031 48 H 6.720779 8.149030 9.969083 8.152846 5.772053 41 42 43 44 45 41 H 0.000000 42 H 4.287276 0.000000 43 H 4.949525 2.517259 0.000000 44 H 4.492029 6.066724 4.640253 0.000000 45 H 4.548777 7.232964 6.153230 1.762401 0.000000 46 H 3.650077 6.434778 6.035018 4.800120 4.443929 47 H 5.010834 6.880580 5.910003 4.890140 4.835238 48 H 3.662711 5.149610 4.486736 4.436771 4.756948 46 47 48 46 H 0.000000 47 H 1.770428 0.000000 48 H 1.773588 1.766207 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2274837 0.0709900 0.0645081 Standard basis: 6-311++G(d,p) (5D, 7F) 809 basis functions, 1283 primitive gaussians, 840 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.1281163736 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.01D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.32D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-94581.chk" B after Tr= 0.026635 0.005908 -0.008983 Rot= 1.000000 -0.000183 0.000588 -0.000497 Ang= -0.09 deg. ExpMin= 3.60D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 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= 41158848. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 723. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3194 1776. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 723. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 3299 2753. Error on total polarization charges = 0.02237 SCF Done: E(RB3LYP) = -1795.82691294 A.U. after 13 cycles NFock= 13 Conv=0.31D-08 -V/T= 2.0034 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000016109 0.000641890 -0.000249848 2 9 0.000261280 0.001236058 -0.000004427 3 9 -0.000314799 0.000054783 0.000118996 4 8 -0.000727787 -0.000676918 0.001181673 5 7 0.001166809 -0.000086791 0.000979604 6 7 -0.000322575 -0.001860203 0.001233493 7 7 -0.000252447 0.000712334 -0.000866103 8 7 0.000069936 0.000034691 -0.000646295 9 7 -0.000219817 0.000425351 -0.000828205 10 6 -0.002830239 0.000114252 -0.001615717 11 6 0.001311436 0.000613864 0.000560027 12 6 0.001241689 -0.000126301 -0.000494212 13 6 -0.001304680 -0.000121053 -0.000074552 14 6 0.000185523 0.000277780 0.000659196 15 6 0.000110027 -0.000046358 0.000201572 16 6 -0.000191616 -0.000806833 -0.000084874 17 6 -0.000100599 -0.000120663 -0.000207924 18 6 0.000680349 -0.000187355 -0.000141514 19 6 0.000279618 -0.000749529 0.001622379 20 6 0.000333075 -0.000077770 -0.000020334 21 6 0.000304553 -0.000279566 -0.000704819 22 6 0.000489354 -0.000125369 -0.000614975 23 6 0.000261685 0.000056689 -0.000308860 24 6 -0.000699418 0.000236160 0.000617514 25 6 -0.000665774 0.000330530 0.000170960 26 6 -0.000315723 -0.000939298 -0.000292037 27 6 0.000269843 0.000196420 0.000326418 28 6 0.000040864 0.000137737 0.000023020 29 6 0.000518831 -0.000256603 -0.000287469 30 6 -0.000085931 0.000029779 0.000282446 31 6 -0.000120380 0.000213611 0.000034994 32 1 -0.000201126 -0.000091400 -0.000116975 33 1 0.000157143 0.000164472 -0.000309417 34 1 0.000612288 0.000969552 -0.000090678 35 1 0.000259465 -0.000260000 0.000292739 36 1 0.000061331 0.000003341 -0.000093907 37 1 -0.000099844 0.000133511 -0.000074430 38 1 0.000292187 -0.000119204 0.000028806 39 1 0.000014442 0.000014799 0.000252867 40 1 -0.000167893 0.000126281 -0.000041695 41 1 0.000057875 -0.000097605 0.000078405 42 1 0.000076219 -0.000041691 0.000090345 43 1 -0.000105120 0.000002129 0.000067209 44 1 -0.000517362 0.000529838 -0.000659243 45 1 0.000222656 0.000015165 0.000146174 46 1 -0.000057563 0.000012501 -0.000127266 47 1 -0.000151099 -0.000189601 -0.000023759 48 1 0.000157203 -0.000023407 0.000010695 ------------------------------------------------------------------- Cartesian Forces: Max 0.002830239 RMS 0.000556244 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002250322 RMS 0.000531422 Search for a local minimum. Step number 3 out of a maximum of 270 All quantities printed in internal 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= 7.24D-05 DEPred=-3.00D-04 R=-2.42D-01 Trust test=-2.42D-01 RLast= 2.08D-01 DXMaxT set to 2.52D-01 ITU= -1 1 0 Eigenvalues --- 0.00216 0.00232 0.00256 0.00535 0.00687 Eigenvalues --- 0.00942 0.01098 0.01175 0.01333 0.01481 Eigenvalues --- 0.01593 0.01637 0.01693 0.01761 0.01819 Eigenvalues --- 0.01953 0.02043 0.02057 0.02116 0.02122 Eigenvalues --- 0.02145 0.02153 0.02156 0.02158 0.02186 Eigenvalues --- 0.02188 0.02194 0.02198 0.02228 0.02235 Eigenvalues --- 0.02252 0.02268 0.02283 0.02318 0.02417 Eigenvalues --- 0.02467 0.02513 0.02538 0.03996 0.04364 Eigenvalues --- 0.04696 0.05318 0.05379 0.05426 0.05593 Eigenvalues --- 0.05855 0.06508 0.07163 0.09665 0.12696 Eigenvalues --- 0.14862 0.15996 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16062 0.16696 Eigenvalues --- 0.17333 0.17822 0.19427 0.21864 0.22061 Eigenvalues --- 0.22188 0.22583 0.23199 0.23536 0.23706 Eigenvalues --- 0.23750 0.24330 0.24658 0.24839 0.24996 Eigenvalues --- 0.24997 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25342 0.26487 0.27772 0.28291 0.28562 Eigenvalues --- 0.29316 0.30942 0.32194 0.33454 0.34571 Eigenvalues --- 0.34604 0.34685 0.34749 0.34946 0.34978 Eigenvalues --- 0.35365 0.35578 0.35646 0.35647 0.35676 Eigenvalues --- 0.35728 0.35774 0.35954 0.36118 0.36172 Eigenvalues --- 0.36269 0.36782 0.40740 0.41426 0.41808 Eigenvalues --- 0.42183 0.42734 0.43297 0.45166 0.45442 Eigenvalues --- 0.46174 0.46384 0.46437 0.46740 0.46966 Eigenvalues --- 0.47896 0.48018 0.48223 0.48865 0.49686 Eigenvalues --- 0.50913 0.51477 0.53178 0.53631 0.58717 Eigenvalues --- 0.61814 0.64243 1.30255 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 1 RFO step: Lambda=-6.10020724D-04. EnCoef did 3 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.38155 0.34212 0.27633 Iteration 1 RMS(Cart)= 0.10027633 RMS(Int)= 0.00097336 Iteration 2 RMS(Cart)= 0.00285563 RMS(Int)= 0.00000409 Iteration 3 RMS(Cart)= 0.00000158 RMS(Int)= 0.00000405 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000405 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30768 -0.00047 0.00269 -0.00615 -0.00345 3.30422 R2 3.25800 0.00041 0.00202 -0.00311 -0.00110 3.25690 R3 2.58301 0.00008 0.00159 -0.00291 -0.00131 2.58170 R4 2.57416 -0.00033 -0.00697 0.01304 0.00608 2.58024 R5 2.67998 -0.00005 -0.00505 0.00959 0.00454 2.68452 R6 1.84577 -0.00068 -0.00375 0.00711 0.00336 1.84913 R7 2.57284 -0.00136 -0.00126 0.00091 -0.00035 2.57250 R8 2.54667 0.00087 0.00397 -0.00651 -0.00254 2.54413 R9 2.75555 -0.00104 -0.00530 0.00900 0.00370 2.75924 R10 2.49731 0.00006 -0.00012 0.00024 0.00012 2.49743 R11 2.57444 -0.00010 -0.00032 0.00042 0.00010 2.57454 R12 2.50543 -0.00198 -0.00459 0.00687 0.00228 2.50771 R13 2.46251 -0.00030 -0.00168 0.00323 0.00155 2.46405 R14 2.61691 -0.00049 -0.00090 0.00136 0.00045 2.61736 R15 2.18697 -0.00084 -0.00113 0.00183 0.00070 2.18767 R16 2.04046 -0.00024 -0.00032 0.00018 -0.00014 2.04032 R17 2.03774 0.00018 0.00058 -0.00096 -0.00038 2.03737 R18 2.95414 -0.00071 -0.00034 -0.00031 -0.00065 2.95349 R19 2.05647 0.00085 0.00140 -0.00154 -0.00014 2.05634 R20 2.05556 0.00011 0.00097 -0.00175 -0.00078 2.05478 R21 2.97907 -0.00063 -0.00111 0.00235 0.00124 2.98031 R22 2.89786 -0.00024 0.00020 -0.00153 -0.00133 2.89653 R23 2.91436 0.00016 -0.00011 0.00051 0.00040 2.91477 R24 2.85682 -0.00118 -0.00187 0.00282 0.00095 2.85777 R25 2.06052 -0.00041 0.00089 -0.00201 -0.00112 2.05941 R26 2.06173 -0.00007 -0.00034 0.00051 0.00018 2.06191 R27 2.06234 0.00022 0.00056 -0.00070 -0.00014 2.06220 R28 2.06198 -0.00002 0.00004 -0.00012 -0.00008 2.06189 R29 2.59012 0.00043 0.00024 -0.00026 -0.00001 2.59010 R30 2.03761 -0.00011 -0.00018 0.00015 -0.00003 2.03758 R31 2.78358 0.00015 0.00031 -0.00030 0.00001 2.78359 R32 2.69755 0.00066 0.00191 -0.00279 -0.00089 2.69666 R33 2.65617 -0.00056 -0.00144 0.00208 0.00064 2.65681 R34 2.65530 -0.00091 -0.00171 0.00225 0.00053 2.65583 R35 2.61855 0.00039 0.00026 -0.00006 0.00020 2.61875 R36 2.04573 0.00011 0.00058 -0.00096 -0.00038 2.04535 R37 2.65487 -0.00081 -0.00130 0.00152 0.00022 2.65509 R38 2.04586 -0.00002 0.00023 -0.00050 -0.00026 2.04560 R39 2.65206 -0.00051 -0.00119 0.00164 0.00046 2.65252 R40 2.62078 0.00047 0.00034 -0.00012 0.00023 2.62100 R41 2.04628 -0.00009 0.00012 -0.00037 -0.00025 2.04603 R42 2.04394 0.00001 0.00017 -0.00031 -0.00014 2.04380 R43 2.64374 -0.00010 -0.00024 0.00021 -0.00003 2.64371 R44 2.63810 0.00054 -0.00011 0.00062 0.00051 2.63861 R45 2.61577 -0.00025 0.00076 -0.00176 -0.00100 2.61477 R46 2.04128 0.00013 0.00013 -0.00002 0.00011 2.04139 R47 2.61604 -0.00038 0.00075 -0.00179 -0.00104 2.61500 R48 2.62996 0.00043 0.00018 0.00019 0.00038 2.63034 R49 2.04521 -0.00009 -0.00000 -0.00013 -0.00013 2.04508 R50 2.61661 -0.00004 -0.00013 0.00022 0.00010 2.61671 R51 2.04535 0.00005 0.00023 -0.00036 -0.00013 2.04521 A1 1.56052 -0.00063 -0.00146 0.00212 0.00066 1.56118 A2 1.86750 0.00027 0.00626 -0.01084 -0.00458 1.86292 A3 1.90382 0.00112 0.00024 0.00215 0.00239 1.90622 A4 2.11636 -0.00050 -0.00403 0.00599 0.00196 2.11832 A5 2.26300 -0.00063 0.00378 -0.00814 -0.00436 2.25864 A6 1.80057 -0.00224 -0.00233 -0.00096 -0.00329 1.79729 A7 1.79671 -0.00138 -0.00080 -0.00247 -0.00327 1.79344 A8 1.96593 -0.00003 0.00056 -0.00041 0.00016 1.96609 A9 1.99636 0.00225 0.00263 0.00099 0.00362 1.99999 A10 2.12915 -0.00117 -0.00124 -0.00081 -0.00205 2.12710 A11 2.15763 -0.00108 -0.00138 -0.00020 -0.00158 2.15606 A12 1.92729 0.00025 0.00026 0.00027 0.00054 1.92783 A13 2.14885 0.00018 -0.00014 0.00129 0.00115 2.15000 A14 2.20694 -0.00043 -0.00008 -0.00168 -0.00175 2.20519 A15 1.98490 0.00035 -0.00014 0.00153 0.00139 1.98629 A16 1.89389 -0.00022 0.00279 -0.00635 -0.00356 1.89033 A17 1.85499 -0.00013 -0.00197 0.00262 0.00065 1.85564 A18 1.93034 -0.00029 -0.00329 0.00554 0.00225 1.93259 A19 1.90803 0.00004 0.00071 -0.00130 -0.00060 1.90743 A20 1.88806 0.00024 0.00211 -0.00239 -0.00029 1.88777 A21 1.91456 0.00020 0.00249 -0.00609 -0.00360 1.91096 A22 1.92398 -0.00093 -0.00267 0.00577 0.00310 1.92708 A23 1.86885 0.00012 -0.00149 0.00024 -0.00127 1.86759 A24 1.89947 0.00065 0.00117 0.00070 0.00187 1.90135 A25 1.92582 -0.00120 -0.00154 0.00079 -0.00076 1.92507 A26 1.93115 0.00114 0.00200 -0.00145 0.00055 1.93170 A27 1.95986 0.00050 -0.00185 0.00300 0.00117 1.96103 A28 1.93717 -0.00065 -0.00409 0.00828 0.00419 1.94137 A29 1.87866 0.00009 0.00196 -0.00338 -0.00143 1.87722 A30 1.91645 -0.00051 -0.00097 -0.00134 -0.00229 1.91416 A31 1.89021 -0.00012 0.00285 -0.00545 -0.00260 1.88761 A32 1.87871 0.00074 0.00252 -0.00171 0.00080 1.87951 A33 1.93705 0.00010 -0.00238 0.00460 0.00222 1.93927 A34 1.91626 0.00016 0.00269 -0.00429 -0.00160 1.91467 A35 1.93321 -0.00004 -0.00022 0.00006 -0.00015 1.93305 A36 1.89255 -0.00009 0.00066 -0.00133 -0.00066 1.89188 A37 1.89776 -0.00012 -0.00152 0.00216 0.00065 1.89841 A38 1.88579 -0.00001 0.00081 -0.00134 -0.00052 1.88526 A39 1.97879 0.00072 0.00057 -0.00069 -0.00012 1.97866 A40 2.13391 0.00120 -0.00156 0.00440 0.00283 2.13675 A41 2.17014 -0.00193 0.00114 -0.00426 -0.00312 2.16701 A42 1.92999 0.00037 0.00032 0.00026 0.00058 1.93057 A43 2.10172 -0.00018 0.00133 -0.00288 -0.00155 2.10017 A44 2.25123 -0.00019 -0.00166 0.00266 0.00100 2.25223 A45 1.98946 -0.00043 0.00002 -0.00134 -0.00132 1.98814 A46 2.09002 0.00014 -0.00067 0.00188 0.00121 2.09123 A47 2.20360 0.00029 0.00063 -0.00053 0.00010 2.20370 A48 2.11370 0.00027 0.00128 -0.00194 -0.00066 2.11304 A49 2.09742 0.00014 -0.00032 0.00105 0.00074 2.09816 A50 2.07206 -0.00041 -0.00096 0.00089 -0.00007 2.07198 A51 2.11005 0.00026 0.00047 -0.00032 0.00015 2.11020 A52 2.10028 -0.00027 -0.00130 0.00173 0.00043 2.10070 A53 2.07277 0.00001 0.00080 -0.00136 -0.00056 2.07222 A54 2.09049 0.00031 0.00152 -0.00220 -0.00068 2.08981 A55 2.09588 0.00016 0.00167 -0.00250 -0.00083 2.09505 A56 2.09679 -0.00048 -0.00320 0.00471 0.00151 2.09830 A57 2.09492 0.00012 0.00082 -0.00116 -0.00033 2.09459 A58 2.09492 0.00060 0.00221 -0.00307 -0.00086 2.09406 A59 2.09335 -0.00072 -0.00303 0.00422 0.00119 2.09454 A60 2.08995 0.00051 0.00233 -0.00332 -0.00099 2.08896 A61 2.09630 -0.00049 -0.00302 0.00441 0.00139 2.09769 A62 2.09693 -0.00002 0.00069 -0.00109 -0.00040 2.09653 A63 2.11044 0.00004 -0.00035 0.00076 0.00042 2.11086 A64 2.08654 -0.00024 -0.00189 0.00296 0.00107 2.08761 A65 2.08617 0.00020 0.00225 -0.00374 -0.00149 2.08468 A66 2.10270 -0.00171 -0.00148 -0.00032 -0.00179 2.10091 A67 2.14838 0.00160 0.00038 0.00177 0.00216 2.15054 A68 2.03211 0.00011 0.00106 -0.00145 -0.00038 2.03173 A69 2.09353 0.00009 0.00060 -0.00125 -0.00065 2.09288 A70 2.09122 -0.00009 -0.00161 0.00289 0.00127 2.09249 A71 2.09844 -0.00000 0.00101 -0.00165 -0.00064 2.09780 A72 2.06396 0.00002 0.00224 -0.00422 -0.00198 2.06198 A73 2.07202 -0.00010 0.00000 -0.00017 -0.00017 2.07185 A74 2.14720 0.00009 -0.00224 0.00440 0.00215 2.14935 A75 2.05504 -0.00003 0.00171 -0.00334 -0.00163 2.05341 A76 2.10886 -0.00007 -0.00322 0.00593 0.00271 2.11157 A77 2.11929 0.00010 0.00151 -0.00258 -0.00108 2.11821 A78 2.08060 0.00015 -0.00022 0.00073 0.00051 2.08111 A79 2.11593 0.00004 0.00180 -0.00321 -0.00142 2.11452 A80 2.08664 -0.00019 -0.00158 0.00249 0.00091 2.08755 A81 2.08166 0.00084 0.00116 -0.00087 0.00028 2.08194 A82 2.04364 -0.00044 -0.00025 -0.00002 -0.00028 2.04336 A83 2.15788 -0.00040 -0.00090 0.00091 0.00001 2.15789 A84 3.13165 0.00092 0.00727 0.00417 0.01144 3.14309 A85 3.14687 -0.00032 -0.00387 0.00276 -0.00111 3.14575 D1 0.00437 -0.00017 -0.00454 0.00671 0.00217 0.00654 D2 3.11871 -0.00023 0.00399 -0.01488 -0.01092 3.10779 D3 0.00340 0.00014 0.00317 -0.00378 -0.00061 0.00279 D4 -3.11627 0.00006 0.00368 -0.00599 -0.00231 -3.11858 D5 1.32064 -0.00001 -0.04134 0.06487 0.02353 1.34417 D6 -0.77072 -0.00035 -0.04269 0.06424 0.02155 -0.74917 D7 -2.87251 -0.00127 -0.04268 0.06256 0.01988 -2.85263 D8 -0.00432 0.00010 0.00159 -0.00180 -0.00020 -0.00452 D9 3.13686 0.00010 -0.00151 0.00507 0.00356 3.14042 D10 0.00361 -0.00006 -0.00122 0.00092 -0.00030 0.00331 D11 -3.12348 -0.00010 -0.00552 0.00921 0.00369 -3.11979 D12 -3.13752 -0.00007 0.00226 -0.00671 -0.00446 3.14120 D13 0.01858 -0.00011 -0.00205 0.00157 -0.00047 0.01810 D14 -1.63491 -0.00011 -0.01114 0.02340 0.01225 -1.62265 D15 2.49216 0.00018 -0.00889 0.01993 0.01105 2.50321 D16 0.46516 0.00007 -0.01168 0.02447 0.01279 0.47795 D17 1.50617 -0.00009 -0.01497 0.03183 0.01686 1.52303 D18 -0.64994 0.00019 -0.01271 0.02837 0.01565 -0.63429 D19 -2.67694 0.00008 -0.01551 0.03290 0.01739 -2.65955 D20 0.00375 -0.00009 -0.00149 0.00214 0.00065 0.00440 D21 3.13614 0.00003 0.00017 0.00022 0.00039 3.13654 D22 -0.00168 0.00005 0.00079 -0.00163 -0.00083 -0.00252 D23 -3.13390 -0.00007 -0.00091 0.00034 -0.00057 -3.13447 D24 -0.00123 0.00001 0.00029 0.00036 0.00065 -0.00058 D25 3.12526 0.00006 0.00477 -0.00823 -0.00346 3.12180 D26 -0.01091 0.00015 0.00461 -0.00771 -0.00311 -0.01402 D27 -3.12459 0.00015 -0.00409 0.01425 0.01014 -3.11446 D28 0.01380 -0.00004 -0.00211 0.00476 0.00264 0.01644 D29 3.14107 -0.00006 -0.00284 0.00484 0.00200 -3.14012 D30 0.95678 0.00023 -0.01225 0.01769 0.00544 0.96222 D31 3.06305 -0.00039 -0.01327 0.02148 0.00821 3.07125 D32 -1.09807 0.00068 -0.01101 0.02063 0.00962 -1.08846 D33 3.09293 -0.00001 -0.01119 0.01468 0.00350 3.09643 D34 -1.08399 -0.00064 -0.01220 0.01846 0.00626 -1.07773 D35 1.03808 0.00044 -0.00994 0.01761 0.00767 1.04575 D36 -1.11313 0.00014 -0.01016 0.01429 0.00414 -1.10899 D37 0.99313 -0.00049 -0.01118 0.01808 0.00690 1.00004 D38 3.11520 0.00059 -0.00891 0.01723 0.00832 3.12351 D39 -1.06571 -0.00035 -0.00749 -0.06552 -0.07300 -1.13871 D40 1.08687 -0.00113 -0.01308 -0.05893 -0.07201 1.01486 D41 3.13864 -0.00055 -0.01117 -0.05839 -0.06956 3.06908 D42 3.11702 -0.00042 -0.00966 -0.06200 -0.07165 3.04536 D43 -1.01359 -0.00121 -0.01525 -0.05541 -0.07067 -1.08426 D44 1.03818 -0.00063 -0.01334 -0.05487 -0.06821 0.96996 D45 0.99820 -0.00007 -0.00977 -0.06252 -0.07228 0.92592 D46 -3.13240 -0.00086 -0.01536 -0.05593 -0.07129 3.07949 D47 -1.08064 -0.00028 -0.01345 -0.05539 -0.06884 -1.14948 D48 -0.05537 0.00053 0.02824 0.01608 0.04432 -0.01105 D49 3.08558 0.00104 0.03634 0.01355 0.04990 3.13548 D50 2.02743 0.00017 0.02949 0.00932 0.03881 2.06624 D51 -1.11480 0.00068 0.03759 0.00679 0.04439 -1.07041 D52 -2.15258 0.00093 0.03124 0.00977 0.04102 -2.11156 D53 0.98838 0.00144 0.03935 0.00724 0.04659 1.03497 D54 1.04124 -0.00043 -0.00999 0.01861 0.00862 1.04986 D55 3.13333 -0.00039 -0.00893 0.01710 0.00817 3.14150 D56 -1.06858 -0.00033 -0.00634 0.01275 0.00640 -1.06218 D57 -1.12290 0.00043 -0.00271 0.00677 0.00406 -1.11885 D58 0.96919 0.00048 -0.00165 0.00525 0.00360 0.97279 D59 3.05046 0.00054 0.00094 0.00090 0.00184 3.05230 D60 3.11330 -0.00010 -0.00683 0.01270 0.00586 3.11916 D61 -1.07779 -0.00005 -0.00578 0.01118 0.00541 -1.07239 D62 1.00348 0.00001 -0.00319 0.00684 0.00365 1.00712 D63 2.35856 -0.00009 -0.01296 0.01022 -0.00274 2.35582 D64 -0.81334 -0.00011 -0.00350 -0.01371 -0.01720 -0.83053 D65 -1.74732 -0.00028 -0.01885 0.01893 0.00007 -1.74726 D66 1.36397 -0.00029 -0.00939 -0.00500 -0.01439 1.34958 D67 0.30682 -0.00028 -0.01453 0.01070 -0.00384 0.30298 D68 -2.86507 -0.00030 -0.00507 -0.01323 -0.01830 -2.88337 D69 -0.01019 -0.00009 -0.00136 0.00040 -0.00095 -0.01114 D70 -3.13637 -0.00007 -0.00056 0.00029 -0.00027 -3.13663 D71 3.10708 0.00001 -0.00188 0.00276 0.00089 3.10797 D72 -0.01909 0.00002 -0.00108 0.00265 0.00157 -0.01752 D73 2.85797 0.00006 -0.00601 0.01371 0.00769 2.86566 D74 -0.28626 0.00006 -0.00646 0.01436 0.00790 -0.27836 D75 -0.29985 0.00004 -0.00685 0.01380 0.00695 -0.29290 D76 2.83910 0.00003 -0.00729 0.01446 0.00716 2.84626 D77 3.12859 0.00001 -0.00162 0.00316 0.00154 3.13014 D78 -0.02718 -0.00004 -0.00429 0.00711 0.00282 -0.02436 D79 -0.01040 0.00001 -0.00119 0.00252 0.00133 -0.00907 D80 3.11701 -0.00003 -0.00385 0.00646 0.00261 3.11962 D81 -3.13114 0.00001 0.00189 -0.00331 -0.00143 -3.13257 D82 0.00143 0.00002 0.00296 -0.00515 -0.00218 -0.00075 D83 0.00788 0.00000 0.00145 -0.00268 -0.00122 0.00665 D84 3.14045 0.00002 0.00253 -0.00451 -0.00198 3.13847 D85 0.00649 -0.00002 -0.00025 -0.00010 -0.00035 0.00614 D86 3.13952 -0.00003 -0.00098 0.00115 0.00017 3.13969 D87 -3.12113 0.00002 0.00239 -0.00401 -0.00162 -3.12275 D88 0.01189 0.00002 0.00167 -0.00276 -0.00110 0.01080 D89 3.13931 0.00002 0.00133 -0.00232 -0.00099 3.13832 D90 0.00008 0.00003 0.00145 -0.00221 -0.00076 -0.00068 D91 0.00629 0.00002 0.00203 -0.00353 -0.00150 0.00479 D92 -3.13294 0.00003 0.00215 -0.00342 -0.00128 -3.13421 D93 3.14139 -0.00000 -0.00107 0.00216 0.00110 -3.14069 D94 0.00381 -0.00003 -0.00216 0.00365 0.00149 0.00530 D95 -0.00256 -0.00001 -0.00119 0.00206 0.00087 -0.00169 D96 -3.14015 -0.00004 -0.00228 0.00354 0.00126 -3.13888 D97 -0.00150 -0.00000 -0.00028 0.00041 0.00013 -0.00136 D98 -3.13407 -0.00002 -0.00134 0.00221 0.00087 -3.13320 D99 3.13608 0.00002 0.00081 -0.00106 -0.00025 3.13583 D100 0.00351 0.00001 -0.00025 0.00074 0.00048 0.00400 D101 -3.13614 0.00012 0.00273 -0.00083 0.00190 -3.13424 D102 0.00724 0.00027 0.00087 0.00504 0.00591 0.01316 D103 0.00605 -0.00035 -0.00485 0.00153 -0.00331 0.00274 D104 -3.13376 -0.00020 -0.00671 0.00741 0.00070 -3.13305 D105 -0.00845 0.00046 -0.00033 0.00529 0.00496 -0.00348 D106 3.13790 -0.00019 -0.00405 0.00222 -0.00183 3.13607 D107 3.13254 0.00095 0.00749 0.00285 0.01034 -3.14031 D108 -0.00430 0.00030 0.00376 -0.00022 0.00354 -0.00076 D109 3.13778 0.00016 0.00269 -0.00189 0.00080 3.13858 D110 -0.00376 0.00015 0.00294 -0.00238 0.00056 -0.00320 D111 -0.00560 0.00001 0.00456 -0.00779 -0.00323 -0.00883 D112 3.13604 0.00000 0.00481 -0.00828 -0.00347 3.13257 D113 3.14088 0.00012 0.00070 0.00124 0.00195 -3.14036 D114 0.00197 -0.00008 -0.00146 0.00153 0.00007 0.00203 D115 -0.00077 0.00013 0.00045 0.00174 0.00219 0.00142 D116 -3.13968 -0.00007 -0.00171 0.00202 0.00031 -3.13937 D117 0.00264 -0.00019 -0.00166 -0.00035 -0.00201 0.00063 D118 -3.13727 -0.00031 -0.00226 -0.00143 -0.00369 -3.14095 D119 3.14154 0.00001 0.00052 -0.00063 -0.00011 3.14142 D120 0.00163 -0.00011 -0.00008 -0.00170 -0.00179 -0.00016 D121 -3.13700 -0.00067 -0.00415 -0.00338 -0.00754 3.13865 D122 -0.00006 -0.00003 -0.00051 -0.00037 -0.00088 -0.00094 D123 0.00294 -0.00055 -0.00356 -0.00233 -0.00588 -0.00294 D124 3.13987 0.00009 0.00009 0.00068 0.00077 3.14064 Item Value Threshold Converged? Maximum Force 0.002250 0.000450 NO RMS Force 0.000531 0.000300 NO Maximum Displacement 0.411106 0.001800 NO RMS Displacement 0.100803 0.001200 NO Predicted change in Energy=-3.143220D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.946777 8.028159 6.774519 2 9 0 -1.984186 10.798351 2.695883 3 9 0 2.470262 9.224918 -0.004857 4 8 0 1.110107 8.493156 4.546185 5 7 0 1.091939 11.353883 5.041794 6 7 0 2.102671 11.196478 5.940017 7 7 0 2.605821 12.840264 4.475095 8 7 0 -0.480168 7.377708 6.531699 9 7 0 3.739100 3.999098 11.933100 10 6 0 2.983758 12.104152 5.557411 11 6 0 1.412674 12.338854 4.181868 12 6 0 -0.111419 10.528902 5.099320 13 6 0 -0.042642 9.249609 4.204110 14 6 0 -1.348634 8.395146 4.431169 15 6 0 -1.427033 7.180314 3.484004 16 6 0 -1.456043 7.929762 5.866031 17 6 0 -2.159425 7.284404 8.115149 18 6 0 -0.849871 7.012511 7.815562 19 6 0 2.965300 4.512334 11.241720 20 6 0 0.133872 6.375393 8.707805 21 6 0 -0.090352 6.291924 10.093220 22 6 0 0.831178 5.679817 10.927790 23 6 0 2.010500 5.140391 10.387166 24 6 0 2.251297 5.221879 9.006725 25 6 0 1.319663 5.834579 8.181888 26 6 0 0.098996 9.640066 2.728683 27 6 0 1.228892 9.253445 1.999963 28 6 0 1.351035 9.618570 0.670932 29 6 0 0.395401 10.360413 -0.000882 30 6 0 -0.735971 10.751286 0.709499 31 6 0 -0.857925 10.388371 2.040223 32 1 0 3.919594 12.244929 6.077150 33 1 0 0.760542 12.664149 3.387346 34 1 0 0.903084 8.025777 5.380567 35 1 0 -2.203068 9.040191 4.227442 36 1 0 -2.705607 7.078641 9.021765 37 1 0 -0.984891 6.717544 10.529262 38 1 0 0.645120 5.624975 11.992754 39 1 0 3.157937 4.804957 8.586668 40 1 0 1.505567 5.888233 7.117804 41 1 0 2.000965 8.666067 2.475201 42 1 0 0.525988 10.624914 -1.042114 43 1 0 -1.518996 11.332295 0.239787 44 1 0 -0.963205 11.147094 4.822901 45 1 0 -0.230095 10.233721 6.139078 46 1 0 -0.578146 6.511010 3.632181 47 1 0 -2.344131 6.621457 3.677587 48 1 0 -1.442034 7.502922 2.441788 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.023526 0.000000 3 F 8.759936 5.441672 0.000000 4 O 4.651881 4.279275 4.805984 0.000000 5 N 5.511261 3.908256 5.648093 2.903398 0.000000 6 N 6.019266 5.233097 6.274050 3.199359 1.361308 7 N 7.699029 5.329462 5.758392 4.597779 2.195977 8 N 2.562461 5.355031 7.405659 2.777672 4.527837 9 N 9.356562 12.818425 13.093280 9.037404 10.420672 10 C 7.298378 5.879960 6.284306 4.191949 2.099462 11 C 6.656482 4.014967 5.323886 3.874748 1.346296 12 C 4.135126 3.058818 5.866692 2.437693 1.460128 13 C 4.066071 2.905674 4.902112 1.420587 2.533172 14 C 2.860075 3.031590 5.911922 2.463380 3.883733 15 C 3.722358 3.744563 5.616179 3.047763 5.117676 16 C 1.748519 4.307850 7.180573 2.940158 4.346974 17 C 1.723480 6.461190 9.546418 4.988829 6.047936 18 C 2.551926 6.467640 8.779350 4.089333 5.505626 19 C 8.201803 11.706526 12.204057 8.007426 9.421006 20 C 3.994950 7.758345 9.459862 4.770433 6.256427 21 C 4.710356 8.866515 10.822678 6.087373 7.248320 22 C 6.085829 10.094056 11.609355 6.979796 8.179729 23 C 6.779751 10.350162 11.175370 6.794762 8.247680 24 C 6.314897 9.426722 9.863107 5.648007 7.393663 25 C 4.999498 8.102512 8.935383 4.508911 6.354113 26 C 5.314486 2.383768 3.642457 2.375092 3.045257 27 C 6.460179 3.632480 2.358202 2.659962 3.699099 28 C 7.632455 4.076274 1.365402 4.042548 4.709870 29 C 7.906681 3.623088 2.365251 4.967220 5.186591 30 C 7.006250 2.346482 3.622159 4.819473 4.740586 31 C 5.687483 1.366177 4.075881 3.707403 3.707238 32 H 8.087924 6.955586 6.943475 4.930809 3.140312 33 H 6.834439 3.390111 5.124305 4.343074 2.136310 34 H 4.094452 4.819857 5.735571 0.978516 3.350630 35 H 2.839879 2.341946 6.307654 3.373126 4.107726 36 H 2.451503 7.373837 10.624314 6.049078 6.967010 37 H 4.434502 8.888948 11.366296 6.583238 7.478046 38 H 6.775470 10.959420 12.658334 7.993376 9.018641 39 H 7.137258 9.852084 9.686241 5.841397 7.728059 40 H 4.951817 7.472685 7.924419 3.681744 5.861249 41 H 6.585682 4.525126 2.585196 2.261085 3.825975 42 H 8.938847 4.505960 2.610764 6.009549 6.153506 43 H 7.460468 2.556150 4.518304 5.789470 5.465960 44 H 4.179847 2.385001 6.228219 3.379140 2.077088 45 H 3.556494 3.905283 6.786572 2.713488 2.050992 46 H 4.217396 4.608134 5.466821 2.759439 5.313154 47 H 3.454414 4.305781 6.596726 4.023615 6.005289 48 H 4.616565 3.349380 4.925180 3.452893 5.292537 6 7 8 9 10 6 N 0.000000 7 N 2.258582 0.000000 8 N 4.648026 6.602460 0.000000 9 N 9.507745 11.622064 7.641489 0.000000 10 C 1.321580 1.362390 5.940311 10.339819 0.000000 11 C 2.207308 1.327024 5.806680 11.620903 2.101311 12 C 2.460614 3.621525 3.481051 10.206145 3.503053 13 C 3.377283 4.469966 3.018793 10.080016 4.374807 14 C 4.694208 5.949682 2.490309 10.074187 5.813326 15 C 5.883909 7.020058 3.197493 10.401745 6.928079 16 C 4.831289 6.522766 1.303921 8.902189 6.101853 17 C 6.180694 8.174665 2.309962 7.756455 7.498288 18 C 5.453507 7.554021 1.385046 6.862465 6.761713 19 C 8.574961 10.736427 6.501224 1.157663 9.484061 20 C 5.897429 8.113009 2.473280 5.389525 7.132006 21 C 6.790662 9.039549 3.743703 4.827723 7.987848 22 C 7.545073 9.800951 4.891633 3.505920 8.645615 23 C 7.514108 9.725998 5.106235 2.584670 8.530400 24 C 6.717337 8.871367 4.270158 3.503202 7.733043 25 C 5.864217 8.029579 2.888556 4.826413 6.997473 26 C 4.092651 4.424409 4.462805 11.392636 4.732364 27 C 4.479162 4.570282 5.193834 11.514188 4.884825 28 C 5.551397 5.140570 6.536311 12.810845 5.720278 29 C 6.237632 5.574045 7.234484 13.930778 6.374546 30 C 5.967780 5.450790 6.733831 13.841515 6.258505 31 C 4.962515 4.892639 5.420346 12.642170 5.483890 32 H 2.102205 2.155691 6.576805 10.115258 1.079693 33 H 3.235970 2.149249 6.274774 12.529359 3.156813 34 H 3.435890 5.186375 1.912717 8.197123 4.581880 35 H 5.110957 6.134110 3.322926 10.958976 6.169266 36 H 7.040830 9.059790 3.352977 7.713217 8.344243 37 H 7.117237 9.329194 4.083022 5.628215 8.335768 38 H 8.354743 10.602828 5.844781 3.495676 9.426697 39 H 6.997848 9.043010 4.906908 3.490812 7.904744 40 H 5.470026 7.518325 2.550529 5.634232 6.577046 41 H 4.291652 4.667906 4.926568 10.688946 4.720840 42 H 7.180722 6.298656 8.301768 14.919173 7.196006 43 H 6.754816 6.101305 7.503738 14.770136 7.010541 44 H 3.263431 3.965570 4.166724 11.124768 4.127225 45 H 2.531466 4.195871 2.893700 9.391257 3.763735 46 H 5.870817 7.134957 3.027865 9.687805 6.904847 47 H 6.769302 7.988217 3.491737 10.584704 7.872743 48 H 6.200394 7.000478 4.203360 11.366879 7.103947 11 12 13 14 15 11 C 0.000000 12 C 2.537815 0.000000 13 C 3.414949 1.562921 0.000000 14 C 4.820768 2.555395 1.577110 0.000000 15 C 5.929713 3.943746 2.591731 1.542429 0.000000 16 C 5.523227 3.025127 2.549839 1.512266 2.497312 17 C 7.333352 4.880197 4.861998 3.932281 4.689854 18 C 6.833211 4.504252 4.324212 3.689791 4.373062 19 C 10.653947 9.132052 9.000969 8.948176 9.305529 20 C 7.594887 5.507537 5.345609 4.956494 5.511117 21 C 8.588861 6.549158 6.590280 6.169736 6.801300 22 C 9.496756 7.640234 7.662562 7.370935 7.922182 23 C 9.522657 7.842188 7.702678 7.573052 7.976940 24 C 8.639090 7.001053 6.674569 6.630599 6.918528 25 C 7.636387 5.795419 5.416735 5.267276 5.605841 26 C 3.334810 2.540517 1.532776 2.558108 2.991597 27 C 3.783416 3.609604 2.544617 3.645693 3.681601 28 C 4.441894 4.751642 3.815995 4.787939 4.645011 29 C 4.737560 5.128091 4.371238 5.152379 5.057541 30 C 4.381141 4.439600 3.866270 4.447199 4.574635 31 C 3.680578 3.151999 2.577571 3.151248 3.563708 32 H 3.144132 4.488871 5.308440 6.729362 7.807762 33 H 1.078127 2.872360 3.601568 4.874687 5.904852 34 H 4.505463 2.715502 1.943248 2.471441 3.121090 35 H 4.894574 2.711352 2.170678 1.089791 2.148039 36 H 8.249527 5.832640 5.917287 4.964689 5.684355 37 H 8.811178 6.691314 6.877989 6.335092 7.074271 38 H 10.328372 8.493544 8.618235 8.296172 8.894478 39 H 8.899877 7.457468 7.014660 7.104000 7.259576 40 H 7.087938 5.312696 4.710140 4.652858 4.845010 41 H 4.092452 3.849458 2.739704 3.888319 3.869924 42 H 5.569003 6.175170 5.453226 6.200234 6.013760 43 H 5.014764 5.122672 4.715194 5.120893 5.269947 44 H 2.734231 1.088168 2.197906 2.806283 4.212259 45 H 3.310733 1.087342 2.178926 2.747442 4.219642 46 H 6.182984 4.302765 2.848471 2.186779 1.091115 47 H 6.859776 4.719583 3.532883 2.169072 1.091268 48 H 5.879071 4.241411 2.848682 2.182298 1.091107 16 17 18 19 20 16 C 0.000000 17 C 2.443310 0.000000 18 C 2.238184 1.370624 0.000000 19 C 7.754039 6.612309 5.704820 0.000000 20 C 3.608264 2.537075 1.473012 4.231868 0.000000 21 C 4.734634 3.029661 2.506759 3.717930 1.405923 22 C 5.992916 4.407875 3.779942 2.452763 2.428662 23 C 6.343357 5.210291 4.277815 1.427012 2.804856 24 C 5.562460 4.950090 3.773920 2.451215 2.429699 25 C 4.178221 3.769681 2.495715 3.717395 1.405407 26 C 3.896952 6.297906 5.803510 10.343168 6.812429 27 C 4.889529 7.263147 6.569949 10.531064 7.380880 28 C 6.141727 8.555000 7.917150 11.849939 8.751628 29 C 6.614875 9.047592 8.593948 12.930603 9.580709 30 C 5.921935 8.299948 8.030413 12.788730 9.158491 31 C 4.586863 6.945015 6.689621 11.567731 7.845017 32 H 6.896573 8.106462 7.290272 9.347539 7.463477 33 H 5.785460 7.734338 7.358229 11.532747 8.261262 34 H 2.410472 4.172114 3.166821 7.137936 3.792883 35 H 2.115673 4.266023 4.337884 9.819044 5.712800 36 H 3.499211 1.078243 2.214285 6.608580 2.942069 37 H 4.841196 2.743867 2.733021 4.579799 2.164810 38 H 6.874858 5.065077 4.648568 2.680534 3.408137 39 H 6.201217 5.885943 4.640088 2.678066 3.409680 40 H 3.808663 4.046746 2.701658 4.585913 2.155684 41 H 4.898038 7.143308 6.275426 9.748605 6.897722 42 H 7.675595 10.110683 9.664413 13.935798 10.642983 43 H 6.575394 8.877887 8.746463 13.699026 9.950385 44 H 3.417928 5.214423 5.105256 10.032668 6.250214 45 H 2.624068 4.040500 3.683872 8.305526 4.649464 46 H 2.788125 4.816178 4.222086 8.628777 5.127115 47 H 2.699935 4.490608 4.416851 9.479165 5.612854 48 H 3.450772 5.722710 5.428499 10.286253 6.558792 21 22 23 24 25 21 C 0.000000 22 C 1.385785 0.000000 23 C 2.413713 1.405011 0.000000 24 C 2.794420 2.432475 1.403653 0.000000 25 C 2.418779 2.793304 2.412966 1.386976 0.000000 26 C 8.092114 9.134824 9.085883 7.972866 6.760858 27 C 8.718476 9.624712 9.374076 8.148224 7.064919 28 C 10.095726 10.999416 10.718870 9.467144 8.410352 29 C 10.894009 11.896795 11.737491 10.534982 9.396549 30 C 10.409464 11.514739 11.518788 10.408750 9.178030 31 C 9.067569 10.198647 10.268428 9.213688 7.949777 32 H 8.224765 8.727412 8.526156 7.790305 7.230639 33 H 9.289673 10.278336 10.352140 9.443895 8.363210 34 H 5.118814 6.023320 5.883694 4.777923 3.580822 35 H 6.813508 8.086620 8.420499 7.567194 6.190575 36 H 2.933684 4.254232 5.278523 5.293269 4.296031 37 H 1.082352 2.129274 3.388210 3.876602 3.405988 38 H 2.143355 1.082485 2.162637 3.414479 3.875777 39 H 3.877131 3.414680 2.161231 1.082713 2.145512 40 H 3.400444 3.874820 3.391600 2.137326 1.081533 41 H 8.248902 9.040595 8.661967 7.388228 6.406854 42 H 11.964545 12.954757 12.763707 11.539006 10.423984 43 H 11.159592 12.316949 12.400254 11.331879 10.067761 44 H 7.218782 8.389315 8.711168 7.933825 6.687084 45 H 5.585027 6.692989 7.000608 6.284844 5.091882 46 H 6.483129 7.476830 7.362710 6.209133 4.975849 47 H 6.807970 7.970867 8.134790 7.174712 5.859291 48 H 7.863712 8.972370 8.979452 7.870340 6.584761 26 27 28 29 30 26 C 0.000000 27 C 1.398990 0.000000 28 C 2.408818 1.383676 0.000000 29 C 2.838535 2.433817 1.383799 0.000000 30 C 2.451344 2.787385 2.374896 1.391915 0.000000 31 C 1.396294 2.375812 2.710545 2.395353 1.384704 32 H 5.709160 5.728203 6.536242 7.274188 7.260643 33 H 3.164895 3.711750 4.123487 4.113468 3.615171 34 H 3.207019 3.611343 4.991824 5.887975 5.650998 35 H 2.811695 4.097010 5.061120 5.135538 4.178055 36 H 7.350482 8.337612 9.625175 10.089323 9.298471 37 H 8.400296 9.169546 10.538462 11.227628 10.618888 38 H 10.111490 10.647181 12.026254 12.897055 12.469897 39 H 8.188491 8.178933 9.438995 10.594371 10.609955 40 H 5.942985 6.131354 7.449930 8.479891 8.351057 41 H 2.151839 1.080259 2.141274 3.402885 3.867384 42 H 3.920607 3.410166 2.151269 1.082210 2.162559 43 H 3.417037 3.869202 3.370433 2.160415 1.082279 44 H 2.790189 4.044771 4.993089 5.072825 4.138644 45 H 3.477287 4.496872 5.725295 6.173039 5.477601 46 H 3.326533 3.667489 4.706131 5.381899 5.152370 47 H 3.997661 4.744289 5.628225 5.917429 5.333968 48 H 2.650371 3.223878 3.925956 4.184263 3.748496 31 32 33 34 35 31 C 0.000000 32 H 6.524437 0.000000 33 H 3.100539 4.170180 0.000000 34 H 4.454312 5.233145 5.050520 0.000000 35 H 2.900160 7.153933 4.756240 3.465099 0.000000 36 H 7.944191 8.902504 8.657874 5.213257 5.204398 37 H 9.249588 8.627124 9.455983 5.637817 6.825803 38 H 11.135617 9.462576 11.118289 7.039277 8.948517 39 H 9.495136 7.888662 9.723546 5.073177 8.104347 40 H 7.184648 6.878813 7.770742 2.819588 5.660655 41 H 3.365826 5.428023 4.284311 3.171193 4.569925 42 H 3.387030 8.051393 4.881968 6.938915 6.142257 43 H 2.137657 8.030316 4.108194 6.574735 4.650063 44 H 2.886181 5.159468 2.708058 3.679218 2.516123 45 H 4.149543 4.611801 3.802680 2.595082 2.995245 46 H 4.200778 7.686701 6.301837 2.746891 3.064549 47 H 4.367999 8.753034 6.799806 3.926405 2.484454 48 H 2.971238 8.028047 5.690667 3.795968 2.476071 36 37 38 39 40 36 H 0.000000 37 H 2.315988 0.000000 38 H 4.708215 2.447948 0.000000 39 H 6.303975 4.959303 4.311393 0.000000 40 H 4.772434 4.304438 4.957299 2.461986 0.000000 41 H 8.217619 8.807950 10.083174 7.320983 5.432822 42 H 11.149033 12.306382 13.961425 11.554761 9.485778 43 H 9.829789 11.289574 13.243456 11.582325 9.278626 44 H 6.100716 7.223845 9.191698 8.448222 6.246362 45 H 4.938884 5.675115 7.501471 6.851345 4.780554 46 H 5.822019 6.912150 8.495918 6.435517 4.108440 47 H 5.375865 6.985858 8.892165 7.594175 5.214680 48 H 6.713623 8.138368 9.955091 8.136233 5.758532 41 42 43 44 45 41 H 0.000000 42 H 4.287673 0.000000 43 H 4.949340 2.515079 0.000000 44 H 4.522554 6.073613 4.620404 0.000000 45 H 4.567184 7.231474 6.137570 1.761824 0.000000 46 H 3.554531 6.323951 5.969784 4.802016 4.501583 47 H 4.950356 6.822085 5.889933 4.868274 4.855568 48 H 3.634318 5.075187 4.418012 4.379380 4.753526 46 47 48 46 H 0.000000 47 H 1.770018 0.000000 48 H 1.774042 1.765774 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2234433 0.0703990 0.0647945 Standard basis: 6-311++G(d,p) (5D, 7F) 809 basis functions, 1283 primitive gaussians, 840 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3097.5737834601 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.02D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.43D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-94581.chk" B after Tr= -0.047399 -0.003761 0.004495 Rot= 0.999999 -0.000027 -0.000713 0.001237 Ang= -0.16 deg. ExpMin= 3.60D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 559. Iteration 1 A*A^-1 deviation from orthogonality is 2.38D-15 for 3481 3405. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 559. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3658 733. Error on total polarization charges = 0.02238 SCF Done: E(RB3LYP) = -1795.82702786 A.U. after 13 cycles NFock= 13 Conv=0.76D-08 -V/T= 2.0035 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000434228 0.000890727 -0.000285366 2 9 -0.000558407 0.000058774 0.000448698 3 9 -0.001888194 0.000652673 0.000907301 4 8 -0.002591070 0.000278317 0.000717951 5 7 -0.000827691 -0.001793230 0.001257976 6 7 -0.000306665 -0.000966378 0.000408516 7 7 -0.001336107 -0.000615172 -0.000528040 8 7 -0.000308846 0.000884149 0.000551311 9 7 -0.001083148 0.000874010 -0.000939789 10 6 -0.001329152 0.000375340 -0.000932613 11 6 0.002205189 0.001912845 0.000316670 12 6 0.001541872 0.000095495 -0.000190000 13 6 0.000877864 -0.000145478 0.000309826 14 6 0.000845432 0.000146709 0.000185905 15 6 -0.000136832 -0.000291570 0.000302576 16 6 0.000393900 -0.000812401 -0.000631297 17 6 -0.000107774 -0.000139879 0.000011724 18 6 0.000465669 -0.000096145 -0.000320933 19 6 0.001689563 -0.001476615 0.001584977 20 6 0.000484016 -0.000109239 0.000122627 21 6 0.000466352 -0.000379894 -0.000928022 22 6 0.000378954 0.000002945 -0.001212114 23 6 0.000006135 0.000150431 0.000037480 24 6 -0.001197670 0.000429203 0.000839551 25 6 -0.000728704 0.000319329 0.000241867 26 6 0.000089165 -0.000029415 -0.000581901 27 6 -0.000030837 -0.000089506 0.000166476 28 6 0.001972667 -0.000639696 -0.001231764 29 6 0.000148604 -0.000075435 -0.000122059 30 6 -0.000001153 -0.000042306 0.000149195 31 6 0.000438855 0.000288410 -0.000013836 32 1 -0.000079310 -0.000045165 -0.000067297 33 1 0.000074631 0.000071856 -0.000446239 34 1 0.001280452 -0.000262330 -0.001043604 35 1 -0.000388499 0.000670026 -0.000219434 36 1 0.000110285 -0.000029057 -0.000060458 37 1 -0.000163483 0.000217491 -0.000070623 38 1 0.000408374 -0.000178145 0.000104376 39 1 0.000109562 -0.000033797 0.000349434 40 1 -0.000273396 0.000257884 -0.000148997 41 1 -0.000011241 0.000189644 0.000194411 42 1 0.000240101 -0.000118506 0.000088325 43 1 -0.000219528 0.000031160 0.000166669 44 1 -0.000330104 0.000300442 -0.000582540 45 1 0.000044682 -0.000357941 0.000873170 46 1 0.000146995 0.000195847 -0.000003669 47 1 -0.000151147 -0.000365563 0.000024625 48 1 0.000063870 -0.000200846 0.000198960 ------------------------------------------------------------------- Cartesian Forces: Max 0.002591070 RMS 0.000699878 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002366671 RMS 0.000482433 Search for a local minimum. Step number 4 out of a maximum of 270 All quantities printed in internal units (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= -1.15D-04 DEPred=-3.14D-04 R= 3.66D-01 Trust test= 3.66D-01 RLast= 2.50D-01 DXMaxT set to 2.52D-01 ITU= 0 -1 1 0 Eigenvalues --- 0.00230 0.00245 0.00360 0.00566 0.00696 Eigenvalues --- 0.00957 0.01090 0.01203 0.01376 0.01474 Eigenvalues --- 0.01593 0.01644 0.01711 0.01762 0.01828 Eigenvalues --- 0.01953 0.02051 0.02058 0.02116 0.02122 Eigenvalues --- 0.02146 0.02155 0.02157 0.02159 0.02187 Eigenvalues --- 0.02192 0.02195 0.02202 0.02228 0.02236 Eigenvalues --- 0.02252 0.02268 0.02285 0.02322 0.02431 Eigenvalues --- 0.02485 0.02513 0.02588 0.03990 0.04376 Eigenvalues --- 0.04759 0.05336 0.05385 0.05417 0.05612 Eigenvalues --- 0.05942 0.06503 0.07224 0.09696 0.12698 Eigenvalues --- 0.15440 0.15997 0.15999 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16049 0.16371 0.16711 Eigenvalues --- 0.17719 0.18365 0.19958 0.21779 0.22025 Eigenvalues --- 0.22199 0.22569 0.23128 0.23544 0.23706 Eigenvalues --- 0.23814 0.24274 0.24650 0.24953 0.24993 Eigenvalues --- 0.24999 0.25000 0.25000 0.25000 0.25168 Eigenvalues --- 0.25880 0.26596 0.27479 0.28267 0.28450 Eigenvalues --- 0.29299 0.30490 0.32316 0.33565 0.34576 Eigenvalues --- 0.34659 0.34748 0.34790 0.34926 0.35161 Eigenvalues --- 0.35352 0.35603 0.35643 0.35648 0.35678 Eigenvalues --- 0.35725 0.35779 0.35952 0.36130 0.36178 Eigenvalues --- 0.36256 0.38240 0.41114 0.41437 0.41603 Eigenvalues --- 0.42187 0.42729 0.43291 0.45167 0.45933 Eigenvalues --- 0.46109 0.46410 0.46473 0.46835 0.46974 Eigenvalues --- 0.47888 0.48038 0.48195 0.48980 0.50284 Eigenvalues --- 0.50861 0.51424 0.53247 0.53623 0.58922 Eigenvalues --- 0.62074 0.64144 1.30742 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 1 RFO step: Lambda=-3.30898486D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.35501 0.29783 0.41422 -0.06707 Iteration 1 RMS(Cart)= 0.05724494 RMS(Int)= 0.00029689 Iteration 2 RMS(Cart)= 0.00091748 RMS(Int)= 0.00000646 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000646 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30422 0.00008 0.00327 -0.00135 0.00192 3.30614 R2 3.25690 0.00047 0.00107 0.00059 0.00166 3.25856 R3 2.58170 0.00069 0.00120 0.00017 0.00138 2.58308 R4 2.58024 -0.00218 -0.00574 0.00017 -0.00557 2.57466 R5 2.68452 -0.00115 -0.00425 0.00026 -0.00399 2.68053 R6 1.84913 -0.00104 -0.00358 0.00069 -0.00290 1.84623 R7 2.57250 -0.00090 0.00033 -0.00141 -0.00108 2.57142 R8 2.54413 0.00151 0.00233 0.00092 0.00325 2.54738 R9 2.75924 -0.00192 -0.00378 -0.00081 -0.00459 2.75465 R10 2.49743 0.00011 -0.00009 0.00005 -0.00004 2.49738 R11 2.57454 -0.00031 -0.00008 -0.00030 -0.00038 2.57416 R12 2.50771 -0.00233 -0.00216 -0.00165 -0.00382 2.50390 R13 2.46405 -0.00053 -0.00164 0.00034 -0.00131 2.46275 R14 2.61736 -0.00067 -0.00057 -0.00031 -0.00089 2.61647 R15 2.18767 -0.00167 -0.00069 -0.00033 -0.00102 2.18664 R16 2.04032 -0.00011 0.00015 -0.00040 -0.00025 2.04007 R17 2.03737 0.00031 0.00045 0.00010 0.00056 2.03792 R18 2.95349 -0.00076 0.00020 -0.00096 -0.00076 2.95273 R19 2.05634 0.00058 0.00034 0.00087 0.00121 2.05754 R20 2.05478 0.00093 0.00079 0.00046 0.00125 2.05603 R21 2.98031 -0.00103 -0.00222 0.00067 -0.00155 2.97875 R22 2.89653 -0.00009 0.00166 -0.00157 0.00009 2.89662 R23 2.91477 0.00021 -0.00036 0.00044 0.00007 2.91484 R24 2.85777 -0.00097 -0.00183 0.00006 -0.00178 2.85599 R25 2.05941 0.00074 0.00079 0.00038 0.00116 2.06057 R26 2.06191 -0.00001 -0.00016 -0.00006 -0.00022 2.06169 R27 2.06220 0.00032 0.00015 0.00041 0.00056 2.06276 R28 2.06189 -0.00025 0.00009 -0.00023 -0.00014 2.06175 R29 2.59010 0.00029 0.00021 0.00005 0.00027 2.59038 R30 2.03758 -0.00010 0.00003 -0.00020 -0.00017 2.03742 R31 2.78359 0.00002 -0.00003 0.00023 0.00020 2.78379 R32 2.69666 0.00106 0.00091 0.00089 0.00180 2.69846 R33 2.65681 -0.00090 -0.00065 -0.00072 -0.00137 2.65544 R34 2.65583 -0.00124 -0.00061 -0.00108 -0.00169 2.65414 R35 2.61875 0.00032 -0.00016 0.00045 0.00029 2.61904 R36 2.04535 0.00019 0.00038 0.00012 0.00050 2.04585 R37 2.65509 -0.00096 -0.00028 -0.00100 -0.00128 2.65380 R38 2.04560 0.00004 0.00025 -0.00007 0.00019 2.04579 R39 2.65252 -0.00074 -0.00046 -0.00066 -0.00112 2.65140 R40 2.62100 0.00045 -0.00018 0.00058 0.00040 2.62141 R41 2.04603 -0.00003 0.00023 -0.00016 0.00007 2.04610 R42 2.04380 0.00011 0.00014 0.00005 0.00019 2.04399 R43 2.64371 -0.00013 0.00011 -0.00034 -0.00023 2.64348 R44 2.63861 -0.00026 -0.00028 0.00000 -0.00028 2.63834 R45 2.61477 0.00016 0.00091 -0.00030 0.00062 2.61538 R46 2.04139 -0.00003 -0.00012 0.00017 0.00005 2.04145 R47 2.61500 -0.00006 0.00088 -0.00035 0.00052 2.61553 R48 2.63034 0.00051 -0.00035 0.00068 0.00034 2.63068 R49 2.04508 -0.00008 0.00011 -0.00016 -0.00004 2.04504 R50 2.61671 -0.00015 -0.00010 -0.00006 -0.00016 2.61656 R51 2.04521 0.00010 0.00013 0.00008 0.00021 2.04542 A1 1.56118 -0.00048 -0.00110 -0.00016 -0.00127 1.55991 A2 1.86292 0.00237 0.00424 0.00333 0.00757 1.87049 A3 1.90622 0.00027 -0.00214 0.00244 0.00030 1.90651 A4 2.11832 -0.00037 -0.00155 -0.00145 -0.00299 2.11533 A5 2.25864 0.00011 0.00369 -0.00099 0.00270 2.26134 A6 1.79729 -0.00114 0.00306 -0.00516 -0.00210 1.79519 A7 1.79344 -0.00029 0.00320 -0.00394 -0.00074 1.79270 A8 1.96609 0.00020 -0.00071 0.00120 0.00047 1.96656 A9 1.99999 0.00107 -0.00349 0.00582 0.00233 2.00232 A10 2.12710 -0.00054 0.00197 -0.00308 -0.00111 2.12599 A11 2.15606 -0.00052 0.00153 -0.00273 -0.00120 2.15486 A12 1.92783 0.00009 -0.00063 0.00084 0.00021 1.92805 A13 2.15000 0.00018 -0.00118 0.00133 0.00015 2.15015 A14 2.20519 -0.00027 0.00188 -0.00218 -0.00030 2.20489 A15 1.98629 0.00035 -0.00174 0.00187 0.00013 1.98642 A16 1.89033 -0.00005 0.00268 -0.00073 0.00195 1.89229 A17 1.85564 -0.00015 0.00036 -0.00190 -0.00154 1.85410 A18 1.93259 -0.00028 -0.00287 0.00036 -0.00252 1.93008 A19 1.90743 -0.00011 0.00134 -0.00110 0.00023 1.90766 A20 1.88777 0.00024 0.00047 0.00144 0.00191 1.88968 A21 1.91096 0.00057 0.00307 -0.00060 0.00248 1.91344 A22 1.92708 0.00007 -0.00573 0.00426 -0.00148 1.92560 A23 1.86759 -0.00047 0.00211 -0.00318 -0.00107 1.86652 A24 1.90135 -0.00111 -0.00138 0.00001 -0.00137 1.89998 A25 1.92507 0.00018 -0.00024 -0.00018 -0.00041 1.92466 A26 1.93170 0.00078 0.00222 -0.00032 0.00190 1.93360 A27 1.96103 0.00078 -0.00156 0.00153 -0.00001 1.96101 A28 1.94137 -0.00103 -0.00741 0.00308 -0.00433 1.93704 A29 1.87722 -0.00003 0.00315 -0.00207 0.00107 1.87829 A30 1.91416 0.00014 0.00115 -0.00143 -0.00023 1.91393 A31 1.88761 0.00006 0.00342 -0.00002 0.00340 1.89101 A32 1.87951 0.00008 0.00168 -0.00131 0.00036 1.87988 A33 1.93927 -0.00037 -0.00199 -0.00031 -0.00230 1.93697 A34 1.91467 0.00032 0.00150 0.00084 0.00234 1.91701 A35 1.93305 0.00019 0.00020 -0.00002 0.00018 1.93323 A36 1.89188 0.00000 0.00058 -0.00016 0.00042 1.89230 A37 1.89841 -0.00004 -0.00075 -0.00051 -0.00126 1.89715 A38 1.88526 -0.00011 0.00052 0.00016 0.00067 1.88594 A39 1.97866 0.00035 0.00085 -0.00028 0.00059 1.97925 A40 2.13675 -0.00024 -0.00176 0.00034 -0.00137 2.13537 A41 2.16701 -0.00010 0.00129 -0.00012 0.00122 2.16823 A42 1.93057 0.00013 -0.00040 0.00073 0.00034 1.93091 A43 2.10017 0.00001 0.00136 -0.00041 0.00095 2.10111 A44 2.25223 -0.00014 -0.00097 -0.00029 -0.00126 2.25097 A45 1.98814 -0.00020 0.00139 -0.00148 -0.00009 1.98805 A46 2.09123 -0.00026 -0.00130 0.00059 -0.00071 2.09052 A47 2.20370 0.00046 -0.00008 0.00088 0.00080 2.20450 A48 2.11304 0.00048 0.00073 0.00053 0.00126 2.11430 A49 2.09816 -0.00009 -0.00074 0.00043 -0.00031 2.09785 A50 2.07198 -0.00039 0.00002 -0.00096 -0.00095 2.07104 A51 2.11020 0.00023 -0.00009 0.00056 0.00047 2.11067 A52 2.10070 -0.00030 -0.00046 -0.00071 -0.00117 2.09953 A53 2.07222 0.00007 0.00053 0.00014 0.00068 2.07289 A54 2.08981 0.00049 0.00069 0.00076 0.00144 2.09125 A55 2.09505 0.00022 0.00085 0.00063 0.00148 2.09653 A56 2.09830 -0.00071 -0.00154 -0.00139 -0.00293 2.09537 A57 2.09459 0.00040 0.00026 0.00065 0.00091 2.09550 A58 2.09406 0.00063 0.00100 0.00096 0.00196 2.09601 A59 2.09454 -0.00103 -0.00126 -0.00161 -0.00287 2.09167 A60 2.08896 0.00071 0.00105 0.00113 0.00218 2.09114 A61 2.09769 -0.00073 -0.00143 -0.00136 -0.00279 2.09490 A62 2.09653 0.00001 0.00038 0.00023 0.00062 2.09715 A63 2.11086 -0.00002 -0.00041 0.00013 -0.00028 2.11057 A64 2.08761 -0.00038 -0.00112 -0.00061 -0.00173 2.08588 A65 2.08468 0.00040 0.00154 0.00049 0.00203 2.08671 A66 2.10091 0.00013 0.00103 -0.00154 -0.00050 2.10041 A67 2.15054 -0.00056 -0.00122 0.00063 -0.00059 2.14995 A68 2.03173 0.00043 0.00017 0.00089 0.00106 2.03279 A69 2.09288 -0.00013 0.00077 -0.00053 0.00024 2.09313 A70 2.09249 -0.00011 -0.00123 -0.00000 -0.00124 2.09125 A71 2.09780 0.00024 0.00047 0.00053 0.00100 2.09880 A72 2.06198 0.00032 0.00188 -0.00011 0.00178 2.06376 A73 2.07185 -0.00016 0.00015 -0.00029 -0.00015 2.07171 A74 2.14935 -0.00016 -0.00203 0.00040 -0.00163 2.14772 A75 2.05341 0.00010 0.00148 -0.00019 0.00129 2.05470 A76 2.11157 -0.00032 -0.00256 -0.00003 -0.00259 2.10898 A77 2.11821 0.00022 0.00107 0.00023 0.00130 2.11951 A78 2.08111 -0.00004 -0.00037 0.00015 -0.00022 2.08089 A79 2.11452 0.00028 0.00131 0.00028 0.00158 2.11610 A80 2.08755 -0.00024 -0.00094 -0.00042 -0.00136 2.08619 A81 2.08194 -0.00011 0.00014 0.00037 0.00050 2.08244 A82 2.04336 0.00032 -0.00011 0.00034 0.00024 2.04359 A83 2.15789 -0.00020 -0.00003 -0.00071 -0.00074 2.15715 A84 3.14309 -0.00011 -0.00186 0.00234 0.00048 3.14357 A85 3.14575 -0.00025 -0.00304 -0.00189 -0.00492 3.14083 D1 0.00654 -0.00033 -0.00448 -0.00324 -0.00771 -0.00117 D2 3.10779 0.00011 0.01100 -0.00480 0.00621 3.11400 D3 0.00279 0.00024 0.00243 0.00298 0.00541 0.00820 D4 -3.11858 0.00011 0.00295 0.00121 0.00417 -3.11441 D5 1.34417 -0.00024 -0.02623 0.00400 -0.02222 1.32195 D6 -0.74917 0.00073 -0.02288 0.00172 -0.02116 -0.77033 D7 -2.85263 0.00003 -0.02356 0.00161 -0.02196 -2.87459 D8 -0.00452 0.00006 0.00099 0.00043 0.00142 -0.00310 D9 3.14042 0.00008 -0.00298 0.00271 -0.00030 3.14012 D10 0.00331 0.00001 0.00002 -0.00054 -0.00053 0.00279 D11 -3.11979 -0.00016 -0.00434 -0.00045 -0.00479 -3.12458 D12 3.14120 -0.00000 0.00443 -0.00306 0.00137 -3.14061 D13 0.01810 -0.00017 0.00007 -0.00296 -0.00290 0.01520 D14 -1.62265 -0.00002 -0.01295 0.00672 -0.00623 -1.62889 D15 2.50321 0.00013 -0.01003 0.00550 -0.00454 2.49867 D16 0.47795 -0.00005 -0.01208 0.00516 -0.00692 0.47103 D17 1.52303 -0.00000 -0.01783 0.00949 -0.00833 1.51470 D18 -0.63429 0.00015 -0.01491 0.00828 -0.00664 -0.64093 D19 -2.65955 -0.00003 -0.01696 0.00794 -0.00902 -2.66857 D20 0.00440 -0.00012 -0.00172 -0.00017 -0.00189 0.00251 D21 3.13654 0.00004 -0.00034 0.00073 0.00038 3.13692 D22 -0.00252 0.00012 0.00174 -0.00015 0.00160 -0.00092 D23 -3.13447 -0.00003 0.00034 -0.00106 -0.00072 -3.13519 D24 -0.00058 -0.00008 -0.00100 0.00041 -0.00058 -0.00116 D25 3.12180 0.00011 0.00351 0.00036 0.00386 3.12566 D26 -0.01402 0.00032 0.00525 0.00255 0.00779 -0.00622 D27 -3.11446 -0.00012 -0.01051 0.00413 -0.00636 -3.12082 D28 0.01644 -0.00014 -0.00335 -0.00019 -0.00354 0.01290 D29 -3.14012 -0.00015 -0.00279 -0.00138 -0.00417 3.13890 D30 0.96222 -0.00003 0.00564 -0.01545 -0.00981 0.95241 D31 3.07125 -0.00027 -0.00037 -0.01060 -0.01096 3.06029 D32 -1.08846 0.00009 0.00134 -0.01110 -0.00976 -1.09821 D33 3.09643 -0.00004 0.00571 -0.01477 -0.00907 3.08736 D34 -1.07773 -0.00029 -0.00029 -0.00992 -0.01022 -1.08794 D35 1.04575 0.00007 0.00141 -0.01042 -0.00901 1.03674 D36 -1.10899 0.00002 0.00537 -0.01348 -0.00811 -1.11710 D37 1.00004 -0.00023 -0.00063 -0.00863 -0.00926 0.99078 D38 3.12351 0.00013 0.00107 -0.00913 -0.00805 3.11546 D39 -1.13871 0.00068 0.03780 0.00817 0.04597 -1.09274 D40 1.01486 0.00067 0.03272 0.00973 0.04243 1.05729 D41 3.06908 0.00017 0.03247 0.00863 0.04109 3.11017 D42 3.04536 0.00064 0.03839 0.00629 0.04470 3.09006 D43 -1.08426 0.00062 0.03331 0.00786 0.04116 -1.04310 D44 0.96996 0.00012 0.03306 0.00675 0.03982 1.00978 D45 0.92592 0.00064 0.03818 0.00671 0.04490 0.97082 D46 3.07949 0.00063 0.03310 0.00827 0.04136 3.12085 D47 -1.14948 0.00012 0.03286 0.00716 0.04002 -1.10945 D48 -0.01105 -0.00015 -0.00817 0.01375 0.00558 -0.00548 D49 3.13548 -0.00003 -0.00782 0.01865 0.01083 -3.13688 D50 2.06624 0.00037 -0.00335 0.01104 0.00769 2.07393 D51 -1.07041 0.00048 -0.00300 0.01594 0.01294 -1.05747 D52 -2.11156 -0.00040 -0.00379 0.01072 0.00694 -2.10462 D53 1.03497 -0.00029 -0.00344 0.01563 0.01219 1.04716 D54 1.04986 -0.00049 -0.01025 -0.00093 -0.01117 1.03869 D55 3.14150 -0.00051 -0.00981 -0.00078 -0.01059 3.13091 D56 -1.06218 -0.00032 -0.00809 -0.00007 -0.00816 -1.07033 D57 -1.11885 0.00019 -0.00044 -0.00495 -0.00540 -1.12424 D58 0.97279 0.00017 -0.00001 -0.00480 -0.00481 0.96798 D59 3.05230 0.00036 0.00171 -0.00409 -0.00238 3.04992 D60 3.11916 -0.00002 -0.00507 -0.00258 -0.00765 3.11152 D61 -1.07239 -0.00004 -0.00464 -0.00243 -0.00706 -1.07945 D62 1.00712 0.00015 -0.00292 -0.00172 -0.00463 1.00249 D63 2.35582 -0.00048 0.00122 -0.00959 -0.00836 2.34745 D64 -0.83053 0.00002 0.01838 -0.01132 0.00707 -0.82347 D65 -1.74726 -0.00010 -0.00511 -0.00648 -0.01159 -1.75885 D66 1.34958 0.00039 0.01205 -0.00821 0.00384 1.35342 D67 0.30298 0.00009 0.00058 -0.00802 -0.00745 0.29554 D68 -2.88337 0.00059 0.01774 -0.00976 0.00798 -2.87538 D69 -0.01114 -0.00011 -0.00010 -0.00225 -0.00235 -0.01349 D70 -3.13663 -0.00009 -0.00070 -0.00097 -0.00166 -3.13830 D71 3.10797 0.00003 -0.00065 -0.00028 -0.00093 3.10704 D72 -0.01752 0.00005 -0.00125 0.00100 -0.00025 -0.01777 D73 2.86566 0.00009 -0.00690 0.00479 -0.00211 2.86355 D74 -0.27836 0.00008 -0.00705 0.00457 -0.00249 -0.28085 D75 -0.29290 0.00007 -0.00625 0.00343 -0.00282 -0.29573 D76 2.84626 0.00006 -0.00641 0.00320 -0.00320 2.84306 D77 3.13014 -0.00001 -0.00145 0.00028 -0.00117 3.12897 D78 -0.02436 -0.00006 -0.00276 -0.00059 -0.00335 -0.02771 D79 -0.00907 -0.00000 -0.00130 0.00050 -0.00080 -0.00986 D80 3.11962 -0.00006 -0.00260 -0.00037 -0.00298 3.11664 D81 -3.13257 0.00002 0.00137 0.00007 0.00144 -3.13113 D82 -0.00075 0.00006 0.00221 0.00023 0.00245 0.00169 D83 0.00665 0.00002 0.00122 -0.00015 0.00107 0.00772 D84 3.13847 0.00005 0.00206 0.00002 0.00208 3.14055 D85 0.00614 -0.00002 0.00025 -0.00059 -0.00033 0.00581 D86 3.13969 -0.00003 -0.00019 -0.00069 -0.00088 3.13881 D87 -3.12275 0.00004 0.00155 0.00028 0.00183 -3.12092 D88 0.01080 0.00002 0.00110 0.00018 0.00128 0.01208 D89 3.13832 0.00003 0.00112 -0.00002 0.00110 3.13942 D90 -0.00068 0.00003 0.00089 0.00033 0.00121 0.00053 D91 0.00479 0.00003 0.00156 0.00007 0.00163 0.00642 D92 -3.13421 0.00004 0.00132 0.00042 0.00174 -3.13247 D93 -3.14069 -0.00001 -0.00120 0.00037 -0.00083 -3.14152 D94 0.00530 -0.00005 -0.00160 -0.00021 -0.00181 0.00349 D95 -0.00169 -0.00002 -0.00096 0.00002 -0.00094 -0.00263 D96 -3.13888 -0.00005 -0.00136 -0.00056 -0.00192 -3.14081 D97 -0.00136 -0.00000 -0.00010 -0.00011 -0.00021 -0.00157 D98 -3.13320 -0.00003 -0.00093 -0.00027 -0.00120 -3.13440 D99 3.13583 0.00003 0.00029 0.00047 0.00076 3.13659 D100 0.00400 -0.00000 -0.00053 0.00031 -0.00022 0.00377 D101 -3.13424 0.00003 0.00002 0.00172 0.00174 -3.13250 D102 0.01316 -0.00003 -0.00238 0.00201 -0.00037 0.01279 D103 0.00274 -0.00008 -0.00031 -0.00287 -0.00318 -0.00044 D104 -3.13305 -0.00014 -0.00270 -0.00258 -0.00528 -3.13833 D105 -0.00348 -0.00011 -0.00273 0.00034 -0.00239 -0.00588 D106 3.13607 -0.00003 -0.00064 -0.00178 -0.00243 3.13365 D107 -3.14031 -0.00000 -0.00240 0.00507 0.00267 -3.13764 D108 -0.00076 0.00009 -0.00031 0.00295 0.00264 0.00188 D109 3.13858 0.00005 0.00058 0.00126 0.00184 3.14042 D110 -0.00320 0.00004 0.00100 0.00091 0.00191 -0.00129 D111 -0.00883 0.00010 0.00298 0.00096 0.00395 -0.00488 D112 3.13257 0.00009 0.00340 0.00062 0.00402 3.13659 D113 -3.14036 0.00000 -0.00060 0.00084 0.00024 -3.14012 D114 0.00203 -0.00002 -0.00043 -0.00053 -0.00095 0.00108 D115 0.00142 0.00001 -0.00102 0.00119 0.00017 0.00159 D116 -3.13937 -0.00001 -0.00085 -0.00018 -0.00103 -3.14040 D117 0.00063 -0.00001 0.00037 -0.00117 -0.00080 -0.00017 D118 -3.14095 0.00000 0.00099 -0.00172 -0.00073 3.14150 D119 3.14142 0.00001 0.00020 0.00020 0.00040 -3.14136 D120 -0.00016 0.00003 0.00082 -0.00035 0.00046 0.00030 D121 3.13865 0.00005 0.00233 -0.00301 -0.00069 3.13797 D122 -0.00094 -0.00004 0.00028 -0.00094 -0.00065 -0.00160 D123 -0.00294 0.00003 0.00172 -0.00247 -0.00075 -0.00369 D124 3.14064 -0.00005 -0.00033 -0.00039 -0.00072 3.13993 Item Value Threshold Converged? Maximum Force 0.002367 0.000450 NO RMS Force 0.000482 0.000300 NO Maximum Displacement 0.216634 0.001800 NO RMS Displacement 0.057403 0.001200 NO Predicted change in Energy=-1.686929D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.950268 8.014972 6.737459 2 9 0 -1.984452 10.827931 2.742678 3 9 0 2.414198 9.288343 -0.065589 4 8 0 1.114071 8.446600 4.481220 5 7 0 1.109931 11.285499 5.066764 6 7 0 2.117186 11.098935 5.962443 7 7 0 2.636211 12.771612 4.533905 8 7 0 -0.479093 7.371155 6.515409 9 7 0 3.737128 4.087242 11.978562 10 6 0 3.004706 12.008843 5.600651 11 6 0 1.441212 12.287665 4.228275 12 6 0 -0.096482 10.468240 5.106037 13 6 0 -0.039305 9.213875 4.176110 14 6 0 -1.342563 8.355360 4.397822 15 6 0 -1.404152 7.130112 3.462846 16 6 0 -1.455139 7.903869 5.835733 17 6 0 -2.165379 7.291345 8.091608 18 6 0 -0.852738 7.022559 7.802236 19 6 0 2.962196 4.584445 11.277706 20 6 0 0.130888 6.403314 8.707271 21 6 0 -0.095577 6.339627 10.092636 22 6 0 0.825951 5.742786 10.938443 23 6 0 2.007931 5.198231 10.410683 24 6 0 2.250303 5.261642 9.030173 25 6 0 1.319365 5.859301 8.193243 26 6 0 0.085578 9.644571 2.710348 27 6 0 1.202409 9.269352 1.956205 28 6 0 1.311493 9.672081 0.636595 29 6 0 0.354257 10.443883 0.001229 30 6 0 -0.763235 10.826018 0.738189 31 6 0 -0.871736 10.424553 2.058882 32 1 0 3.940959 12.130291 6.124225 33 1 0 0.794963 12.633683 3.437307 34 1 0 0.931271 7.969794 5.314130 35 1 0 -2.199400 8.994576 4.182829 36 1 0 -2.713850 7.094396 8.998694 37 1 0 -0.991853 6.771133 10.519895 38 1 0 0.639366 5.703282 12.004095 39 1 0 3.160283 4.842100 8.619971 40 1 0 1.507281 5.899967 7.128837 41 1 0 1.975168 8.662976 2.405845 42 1 0 0.475701 10.737679 -1.033209 43 1 0 -1.546463 11.429659 0.298025 44 1 0 -0.946837 11.097472 4.848237 45 1 0 -0.211660 10.145426 6.138647 46 1 0 -0.546792 6.474301 3.621349 47 1 0 -2.314734 6.560666 3.657987 48 1 0 -1.417659 7.441647 2.417324 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.980343 0.000000 3 F 8.756737 5.441031 0.000000 4 O 4.668594 4.277162 4.803367 0.000000 5 N 5.474741 3.896916 5.659575 2.898660 0.000000 6 N 5.982522 5.221472 6.301082 3.199241 1.360738 7 N 7.660941 5.323243 5.773889 4.585348 2.195905 8 N 2.563301 5.333752 7.440180 2.798692 4.466057 9 N 9.360421 12.785732 13.185719 9.060605 10.319400 10 C 7.259825 5.869775 6.313169 4.185356 2.097244 11 C 6.620952 4.009114 5.327279 3.863261 1.348016 12 C 4.101726 3.046190 5.868679 2.437799 1.457700 13 C 4.058520 2.905771 4.900738 1.418478 2.530935 14 C 2.859105 3.043868 5.908108 2.459742 3.879166 15 C 3.727807 3.811726 5.629175 3.018555 5.114725 16 C 1.749533 4.289208 7.191254 2.954674 4.313504 17 C 1.724357 6.414923 9.565583 5.012415 5.985867 18 C 2.553089 6.431234 8.815289 4.114046 5.432084 19 C 8.206070 11.674637 12.292164 8.032685 9.322597 20 C 3.996389 7.721935 9.513147 4.795953 6.168270 21 C 4.713094 8.816723 10.871220 6.114783 7.153621 22 C 6.088590 10.046275 11.669714 7.006379 8.079538 23 C 6.783093 10.316538 11.253726 6.819782 8.149768 24 C 6.315323 9.404750 9.948571 5.668152 7.300405 25 C 4.999599 8.081532 9.009178 4.529390 6.265969 26 C 5.299960 2.384620 3.640769 2.372535 3.048711 27 C 6.455896 3.633703 2.357211 2.657146 3.707962 28 C 7.624248 4.078582 1.362452 4.040040 4.719125 29 C 7.886462 3.623892 2.362857 4.963545 5.190280 30 C 6.976843 2.347201 3.620302 4.816243 4.738823 31 C 5.658221 1.366905 4.074520 3.704517 3.703456 32 H 8.049902 6.945611 6.980077 4.925479 3.137932 33 H 6.800754 3.386502 5.107201 4.327037 2.138208 34 H 4.134520 4.825221 5.734023 0.976984 3.329716 35 H 2.837176 2.341245 6.278585 3.371706 4.120842 36 H 2.452863 7.321820 10.642909 6.073632 6.902661 37 H 4.437268 8.827682 11.401316 6.611180 7.384690 38 H 6.779885 10.905058 12.715343 8.021520 8.916790 39 H 7.137913 9.840785 9.785942 5.857360 7.638496 40 H 4.949361 7.464277 8.003958 3.694567 5.780483 41 H 6.591108 4.525382 2.586855 2.257319 3.834938 42 H 8.918166 4.507530 2.606652 6.005455 6.157275 43 H 7.422740 2.555434 4.517110 5.785863 5.460594 44 H 4.133365 2.362769 6.222153 3.377745 2.076873 45 H 3.520992 3.891171 6.791337 2.718572 2.048244 46 H 4.226169 4.668301 5.502709 2.718052 5.289763 47 H 3.464399 4.376806 6.608180 3.998895 6.003086 48 H 4.619649 3.448773 4.925269 3.417492 5.308808 6 7 8 9 10 6 N 0.000000 7 N 2.260079 0.000000 8 N 4.576328 6.541897 0.000000 9 N 9.379858 11.491441 7.642424 0.000000 10 C 1.321559 1.362187 5.872120 10.196370 0.000000 11 C 2.208475 1.325004 5.752445 11.514562 2.098970 12 C 2.455918 3.619457 3.424129 10.131402 3.497923 13 C 3.375631 4.465858 3.010208 10.070852 4.371174 14 C 4.684560 5.945791 2.489662 10.074111 5.804609 15 C 5.865097 7.021269 3.198746 10.402367 6.914496 16 C 4.794372 6.490672 1.303230 8.902844 6.065995 17 C 6.113219 8.108381 2.309617 7.759786 7.428959 18 C 5.368625 7.477056 1.384577 6.864740 6.677566 19 C 8.450127 10.612013 6.502899 1.157121 9.346253 20 C 5.790364 8.015538 2.472459 5.391707 7.023666 21 C 6.678759 8.929311 3.742685 4.829035 7.869542 22 C 7.424029 9.679853 4.890599 3.506797 8.514839 23 C 7.390338 9.606631 5.106863 2.585084 8.397286 24 C 6.595656 8.761564 4.268921 3.504692 7.606278 25 C 5.750370 7.931260 2.887089 4.828500 6.883224 26 C 4.101064 4.428258 4.468306 11.406907 4.739719 27 C 4.498237 4.578881 5.216986 11.564026 4.902558 28 C 5.572227 5.152765 6.562081 12.873009 5.741888 29 C 6.250847 5.583080 7.250563 13.975235 6.389641 30 C 5.971946 5.454267 6.737439 13.856780 6.264184 31 C 4.962482 4.892863 5.416460 12.641329 5.484606 32 H 2.101433 2.154711 6.506863 9.950148 1.079560 33 H 3.237288 2.147497 6.228333 12.435876 3.154908 34 H 3.408552 5.154903 1.946938 8.207418 4.549191 35 H 5.121354 6.145924 3.322030 10.958912 6.178895 36 H 6.970944 8.988230 3.352229 7.716067 8.270452 37 H 7.011873 9.219581 4.081526 5.629764 8.222230 38 H 8.233989 10.476279 5.844521 3.494047 9.292956 39 H 6.877390 8.935757 4.906155 3.490372 7.778348 40 H 5.362996 7.431531 2.546835 5.637200 6.472712 41 H 4.313173 4.674024 4.957894 10.755406 4.739363 42 H 7.194730 6.308522 8.320262 14.972355 7.212477 43 H 6.754061 6.102317 7.501107 14.773706 7.011878 44 H 3.260321 3.967339 4.108977 11.041938 4.124490 45 H 2.522648 4.193139 2.812481 9.295113 3.755899 46 H 5.827928 7.114801 3.030596 9.689841 6.867455 47 H 6.748950 7.990929 3.491609 10.581816 7.858309 48 H 6.199899 7.022984 4.204780 11.368427 7.109864 11 12 13 14 15 11 C 0.000000 12 C 2.538755 0.000000 13 C 3.412160 1.562519 0.000000 14 C 4.820910 2.553145 1.576289 0.000000 15 C 5.939893 3.943752 2.591066 1.542468 0.000000 16 C 5.494583 2.992391 2.544612 1.511326 2.496376 17 C 7.272968 4.825622 4.852570 3.931057 4.693709 18 C 6.764374 4.440060 4.314201 3.688675 4.375607 19 C 10.552131 9.058921 8.992958 8.948942 9.306850 20 C 7.510256 5.435459 5.334758 4.955088 5.512584 21 C 8.493033 6.473918 6.577974 6.168392 6.803775 22 C 9.393634 7.562920 7.650247 7.369378 7.923547 23 C 9.423557 7.767936 7.693275 7.572832 7.977902 24 C 8.548559 6.929279 6.665161 6.628609 6.916744 25 C 7.553787 5.725189 5.407080 5.265111 5.604388 26 C 3.335834 2.539863 1.532825 2.559144 3.017955 27 C 3.785439 3.611910 2.544191 3.643316 3.693301 28 C 4.445028 4.753123 3.816120 4.787963 4.671619 29 C 4.738029 5.124727 4.370062 5.154721 5.104495 30 C 4.379121 4.432907 3.865538 4.453390 4.636189 31 C 3.677931 3.144532 2.577079 3.158144 3.620486 32 H 3.141359 4.483308 5.305010 6.719091 7.788128 33 H 1.078422 2.875496 3.596792 4.878078 5.926723 34 H 4.481421 2.709578 1.945467 2.481653 3.096211 35 H 4.909231 2.728784 2.171209 1.090407 2.151051 36 H 8.184833 5.778081 5.907851 4.963717 5.688779 37 H 8.714151 6.616657 6.864251 6.333447 7.078192 38 H 10.220589 8.416026 8.605940 8.295598 8.897457 39 H 8.813549 7.389703 7.006974 7.102476 7.257066 40 H 7.015719 5.247180 4.700267 4.648549 4.840371 41 H 4.092033 3.852499 2.737778 3.882001 3.858332 42 H 5.569370 6.171737 5.451992 6.203033 6.063241 43 H 5.010912 5.113096 4.713891 5.128472 5.340641 44 H 2.739286 1.088805 2.196202 2.806893 4.227102 45 H 3.312204 1.088006 2.179230 2.741122 4.204053 46 H 6.173794 4.284698 2.840876 2.185074 1.090999 47 H 6.872473 4.720872 3.533490 2.171037 1.091563 48 H 5.910717 4.258515 2.852014 2.182403 1.091032 16 17 18 19 20 16 C 0.000000 17 C 2.443071 0.000000 18 C 2.237572 1.370769 0.000000 19 C 7.755417 6.615932 5.707628 0.000000 20 C 3.607337 2.537811 1.473117 4.234587 0.000000 21 C 4.734605 3.032155 2.507114 3.719547 1.405197 22 C 5.992604 4.410279 3.780425 2.453649 2.428485 23 C 6.343777 5.213037 4.279673 1.427964 2.806622 24 C 5.560226 4.949630 3.773264 2.452915 2.428909 25 C 4.175642 3.768889 2.494813 3.719955 1.404511 26 C 3.895110 6.289868 5.803681 10.357578 6.816956 27 C 4.896717 7.273079 6.591493 10.579961 7.412099 28 C 6.149135 8.563513 7.940420 11.909748 8.787177 29 C 6.615664 9.041089 8.603372 12.972790 9.600586 30 C 5.916303 8.278448 8.023408 12.803026 9.157840 31 C 4.578079 6.919847 6.675331 11.566875 7.834328 32 H 6.860302 8.035755 7.203068 9.190001 7.347587 33 H 5.760776 7.678979 7.297413 11.443731 8.187247 34 H 2.443638 4.214726 3.204780 7.151887 3.822026 35 H 2.115575 4.263884 4.336180 9.819807 5.710995 36 H 3.499132 1.078154 2.213687 6.611448 2.941948 37 H 4.841394 2.746700 2.732808 4.581527 2.163665 38 H 6.875916 5.069131 4.649998 2.678615 3.408466 39 H 6.199075 5.885630 4.639767 2.677532 3.409141 40 H 3.803114 4.043673 2.698772 4.589171 2.153896 41 H 4.909927 7.166129 6.309442 9.814202 6.943732 42 H 7.677304 10.105187 9.676361 13.985835 10.666891 43 H 6.565497 8.845826 8.730233 13.701765 9.939471 44 H 3.381216 5.146932 5.033874 9.951791 6.171610 45 H 2.581196 3.972009 3.595943 8.210225 4.551766 46 H 2.787877 4.823961 4.227766 8.631590 5.131363 47 H 2.699200 4.495908 4.418776 9.476896 5.612584 48 H 3.449721 5.725310 5.430658 10.288493 6.560454 21 22 23 24 25 21 C 0.000000 22 C 1.385937 0.000000 23 C 2.414267 1.404331 0.000000 24 C 2.791779 2.429356 1.403059 0.000000 25 C 2.416706 2.791623 2.414162 1.387189 0.000000 26 C 8.090343 9.136390 9.097282 7.989761 6.775887 27 C 8.744687 9.657069 9.418126 8.197612 7.109343 28 C 10.124317 11.036448 10.771869 9.528142 8.464058 29 C 10.903383 11.914087 11.773200 10.581703 9.437103 30 C 10.396113 11.506952 11.528595 10.430757 9.196920 31 C 9.046007 10.180751 10.264478 9.219635 7.954422 32 H 8.097759 8.583717 8.376382 7.647300 7.104851 33 H 9.203347 10.185895 10.265730 9.367238 8.293743 34 H 5.152279 6.050088 5.900476 4.783608 3.590834 35 H 6.811802 8.084876 8.420217 7.565144 6.188302 36 H 2.936280 4.256720 5.280565 5.291766 4.294303 37 H 1.082617 2.130046 3.388902 3.874198 3.403892 38 H 2.144470 1.082584 2.160326 3.410920 3.874188 39 H 3.874526 3.411108 2.159027 1.082749 2.146106 40 H 3.398023 3.873244 3.393170 2.138836 1.081631 41 H 8.292930 9.091394 8.722555 7.451610 6.464104 42 H 11.977214 12.976598 12.806088 11.593440 10.470805 43 H 11.133190 12.295828 12.398802 11.345055 10.078509 44 H 7.132003 8.300968 8.629746 7.859212 6.615375 45 H 5.489227 6.595296 6.903015 6.186560 4.993623 46 H 6.488396 7.480602 7.365461 6.208837 4.976241 47 H 6.810156 7.971065 8.132686 7.168501 5.853814 48 H 7.865924 8.973817 8.981168 7.869951 6.584554 26 27 28 29 30 26 C 0.000000 27 C 1.398869 0.000000 28 C 2.409165 1.384002 0.000000 29 C 2.837325 2.433273 1.384077 0.000000 30 C 2.450656 2.787568 2.376213 1.392094 0.000000 31 C 1.396148 2.376365 2.712121 2.395280 1.384622 32 H 5.718158 5.749524 6.562848 7.293798 7.269110 33 H 3.156974 3.698432 4.108756 4.098302 3.602898 34 H 3.209323 3.610820 4.992162 5.889055 5.654078 35 H 2.794962 4.075004 5.035986 5.109543 4.157197 36 H 7.340537 8.346506 9.631851 10.079024 9.271777 37 H 8.390860 9.186548 10.554644 11.222452 10.591324 38 H 10.110102 10.676795 12.059153 12.908267 12.455134 39 H 8.212258 8.236480 9.512152 10.655349 10.645363 40 H 5.963752 6.180762 7.511084 8.531086 8.382219 41 H 2.151000 1.080288 2.142196 3.403110 3.867645 42 H 3.919350 3.408914 2.149952 1.082187 2.163473 43 H 3.416050 3.869469 3.372183 2.161615 1.082392 44 H 2.783409 4.040437 4.986955 5.060979 4.123092 45 H 3.477418 4.501102 5.728579 6.170675 5.471050 46 H 3.358635 3.693876 4.752660 5.447453 5.224644 47 H 4.021193 4.754297 5.653250 5.964458 5.396814 48 H 2.682995 3.227676 3.948937 4.241535 3.834284 31 32 33 34 35 31 C 0.000000 32 H 6.526760 0.000000 33 H 3.091633 4.167760 0.000000 34 H 4.457949 5.198482 5.029204 0.000000 35 H 2.884211 7.162802 4.771279 3.482976 0.000000 36 H 7.914817 8.826625 8.597936 5.256353 5.202683 37 H 9.216867 8.507358 9.366176 5.677604 6.823509 38 H 11.112204 9.315569 11.020187 7.069506 8.947816 39 H 9.511511 7.743121 9.652124 5.067500 8.102931 40 H 7.199725 6.763798 7.712179 2.812318 5.656417 41 H 3.365768 5.450960 4.268877 3.166756 4.549137 42 H 3.387427 8.073181 4.866444 6.939557 6.115687 43 H 2.136847 8.034134 4.097199 6.578080 4.631161 44 H 2.870359 5.156104 2.717449 3.677868 2.536504 45 H 4.142233 4.602624 3.808142 2.592198 3.016751 46 H 4.260444 7.641631 6.306518 2.699385 3.065642 47 H 4.423687 8.731367 6.826452 3.907045 2.492525 48 H 3.053562 8.027409 5.735268 3.766682 2.477845 36 37 38 39 40 36 H 0.000000 37 H 2.320306 0.000000 38 H 4.712927 2.450313 0.000000 39 H 6.302516 4.956926 4.306850 0.000000 40 H 4.768750 4.301613 4.955815 2.464747 0.000000 41 H 8.240934 8.844212 10.132648 7.390464 5.491793 42 H 11.139382 12.302903 13.976525 11.625348 9.543931 43 H 9.790759 11.247048 13.213679 11.610520 9.303915 44 H 6.031025 7.133509 9.100530 8.379982 6.183680 45 H 4.873357 5.584791 7.406778 6.756644 4.686060 46 H 5.830652 6.919257 8.501286 6.433716 4.105063 47 H 5.382129 6.991430 8.894905 7.586209 5.204914 48 H 6.716779 8.141409 9.957883 8.135602 5.755902 41 42 43 44 45 41 H 0.000000 42 H 4.287177 0.000000 43 H 4.949679 2.517969 0.000000 44 H 4.519973 6.061722 4.601557 0.000000 45 H 4.573148 7.229021 6.127301 1.764096 0.000000 46 H 3.553594 6.394279 6.049744 4.799897 4.463884 47 H 4.938707 6.873230 5.965458 4.885740 4.840155 48 H 3.605974 5.133695 4.517993 4.415435 4.755323 46 47 48 46 H 0.000000 47 H 1.770430 0.000000 48 H 1.773089 1.766385 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2257623 0.0707058 0.0648205 Standard basis: 6-311++G(d,p) (5D, 7F) 809 basis functions, 1283 primitive gaussians, 840 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3100.5139812060 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.02D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.38D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-94581.chk" B after Tr= -0.003137 0.002520 0.001333 Rot= 1.000000 0.000114 -0.000059 -0.000088 Ang= 0.02 deg. ExpMin= 3.60D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 767. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 1403 617. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 767. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 2952 2788. Error on total polarization charges = 0.02237 SCF Done: E(RB3LYP) = -1795.82719097 A.U. after 13 cycles NFock= 13 Conv=0.27D-08 -V/T= 2.0034 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000026852 0.000038697 -0.000141277 2 9 -0.000218705 -0.000151884 0.000118874 3 9 -0.000371715 0.000136375 0.000168659 4 8 -0.000757389 -0.000401114 0.000743517 5 7 -0.000398979 -0.000693138 0.000161049 6 7 -0.000032224 0.000062655 -0.000168947 7 7 -0.000315190 -0.000315785 0.000126373 8 7 0.000108924 -0.000042337 -0.000320793 9 7 -0.000420808 0.000198129 -0.000258256 10 6 0.000186731 0.000217025 -0.000107727 11 6 0.000220412 0.000406764 0.000170684 12 6 0.000406843 0.000081689 0.000046092 13 6 -0.000079445 0.000076882 0.000178699 14 6 0.000481621 0.000157327 0.000037068 15 6 0.000011043 0.000003170 0.000084611 16 6 -0.000011839 -0.000067649 0.000082122 17 6 -0.000037915 0.000131972 0.000115908 18 6 0.000171062 -0.000083105 -0.000216857 19 6 0.000672200 -0.000308715 0.000390341 20 6 0.000128353 -0.000039125 0.000005629 21 6 0.000138241 -0.000131947 -0.000245719 22 6 0.000068987 0.000015248 -0.000379478 23 6 -0.000072220 -0.000006492 0.000055644 24 6 -0.000346977 0.000121412 0.000227024 25 6 -0.000185000 0.000118338 0.000087689 26 6 0.000022117 -0.000121881 -0.000146160 27 6 0.000038768 -0.000148176 -0.000060196 28 6 0.000251922 -0.000078322 -0.000221204 29 6 0.000165816 -0.000037739 -0.000086432 30 6 -0.000031205 -0.000036422 0.000073717 31 6 -0.000000852 0.000061867 -0.000057961 32 1 0.000029050 0.000003359 0.000012222 33 1 0.000076468 0.000046572 -0.000145283 34 1 0.000193146 0.000373979 -0.000330782 35 1 -0.000121986 0.000301344 -0.000200219 36 1 0.000009083 0.000033743 -0.000007528 37 1 -0.000046096 0.000058567 -0.000006868 38 1 0.000108114 -0.000052177 0.000038150 39 1 0.000038133 -0.000012422 0.000088501 40 1 -0.000059063 0.000054296 -0.000022887 41 1 -0.000018976 0.000093588 0.000048823 42 1 0.000048982 -0.000032979 0.000033793 43 1 -0.000064033 0.000008607 0.000041806 44 1 -0.000025678 0.000034062 -0.000182849 45 1 0.000019691 -0.000051350 0.000172817 46 1 0.000020854 0.000044470 -0.000009352 47 1 -0.000037155 -0.000084513 0.000010278 48 1 0.000063741 0.000017137 -0.000003316 ------------------------------------------------------------------- Cartesian Forces: Max 0.000757389 RMS 0.000202354 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000874479 RMS 0.000162159 Search for a local minimum. Step number 5 out of a maximum of 270 All quantities printed in internal units (Hartrees-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= -1.63D-04 DEPred=-1.69D-04 R= 9.67D-01 TightC=F SS= 1.41D+00 RLast= 1.45D-01 DXNew= 4.2426D-01 4.3614D-01 Trust test= 9.67D-01 RLast= 1.45D-01 DXMaxT set to 4.24D-01 ITU= 1 0 -1 1 0 Eigenvalues --- 0.00230 0.00246 0.00554 0.00651 0.00750 Eigenvalues --- 0.00967 0.01100 0.01212 0.01458 0.01571 Eigenvalues --- 0.01619 0.01673 0.01761 0.01829 0.01901 Eigenvalues --- 0.02013 0.02055 0.02071 0.02117 0.02123 Eigenvalues --- 0.02145 0.02157 0.02158 0.02160 0.02187 Eigenvalues --- 0.02192 0.02195 0.02199 0.02228 0.02236 Eigenvalues --- 0.02252 0.02268 0.02285 0.02322 0.02436 Eigenvalues --- 0.02476 0.02519 0.02680 0.03994 0.04378 Eigenvalues --- 0.04901 0.05329 0.05387 0.05428 0.05594 Eigenvalues --- 0.05931 0.06558 0.07411 0.09694 0.12802 Eigenvalues --- 0.15559 0.15764 0.15998 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16003 0.16171 0.16765 Eigenvalues --- 0.17495 0.18795 0.20615 0.21818 0.21980 Eigenvalues --- 0.22329 0.22715 0.22978 0.23472 0.23625 Eigenvalues --- 0.23753 0.24063 0.24482 0.24687 0.24974 Eigenvalues --- 0.24998 0.24999 0.25000 0.25000 0.25216 Eigenvalues --- 0.25491 0.26584 0.27272 0.28318 0.29039 Eigenvalues --- 0.29352 0.30789 0.32074 0.34413 0.34593 Eigenvalues --- 0.34671 0.34747 0.34820 0.34999 0.35181 Eigenvalues --- 0.35534 0.35583 0.35645 0.35672 0.35678 Eigenvalues --- 0.35724 0.35777 0.35977 0.36122 0.36228 Eigenvalues --- 0.36564 0.37216 0.40811 0.41448 0.42088 Eigenvalues --- 0.42174 0.42721 0.43275 0.44983 0.45170 Eigenvalues --- 0.46194 0.46370 0.46428 0.46740 0.46961 Eigenvalues --- 0.47846 0.47926 0.48204 0.48864 0.50092 Eigenvalues --- 0.50946 0.51478 0.53153 0.53803 0.58627 Eigenvalues --- 0.62068 0.64253 1.30204 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 1 RFO step: Lambda=-7.30984428D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.47047 0.35186 0.11319 -0.15228 0.21676 Iteration 1 RMS(Cart)= 0.02154601 RMS(Int)= 0.00008323 Iteration 2 RMS(Cart)= 0.00015742 RMS(Int)= 0.00000242 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000242 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30614 -0.00013 0.00027 -0.00094 -0.00067 3.30547 R2 3.25856 0.00011 0.00018 0.00034 0.00053 3.25909 R3 2.58308 0.00019 0.00013 0.00025 0.00038 2.58345 R4 2.57466 -0.00043 -0.00062 -0.00009 -0.00071 2.57395 R5 2.68053 -0.00036 -0.00050 -0.00009 -0.00059 2.67994 R6 1.84623 -0.00050 -0.00003 -0.00061 -0.00064 1.84559 R7 2.57142 0.00000 -0.00019 -0.00026 -0.00045 2.57098 R8 2.54738 0.00027 0.00044 0.00031 0.00075 2.54813 R9 2.75465 -0.00035 -0.00011 -0.00116 -0.00127 2.75338 R10 2.49738 0.00009 -0.00006 0.00019 0.00013 2.49752 R11 2.57416 -0.00022 0.00001 -0.00045 -0.00044 2.57372 R12 2.50390 -0.00027 -0.00046 -0.00054 -0.00100 2.50290 R13 2.46275 -0.00019 -0.00001 -0.00020 -0.00022 2.46253 R14 2.61647 -0.00021 0.00011 -0.00063 -0.00053 2.61595 R15 2.18664 -0.00052 -0.00003 -0.00042 -0.00045 2.18619 R16 2.04007 0.00003 -0.00008 0.00001 -0.00006 2.04001 R17 2.03792 0.00008 -0.00007 0.00033 0.00026 2.03818 R18 2.95273 -0.00012 0.00051 -0.00145 -0.00094 2.95179 R19 2.05754 0.00008 -0.00001 0.00057 0.00056 2.05811 R20 2.05603 0.00018 -0.00021 0.00093 0.00072 2.05675 R21 2.97875 -0.00087 0.00116 -0.00382 -0.00266 2.97610 R22 2.89662 -0.00002 -0.00037 0.00002 -0.00035 2.89627 R23 2.91484 -0.00003 -0.00009 0.00021 0.00012 2.91496 R24 2.85599 -0.00051 0.00072 -0.00225 -0.00153 2.85447 R25 2.06057 0.00031 0.00004 0.00076 0.00080 2.06138 R26 2.06169 -0.00001 -0.00007 0.00005 -0.00002 2.06166 R27 2.06276 0.00008 0.00001 0.00032 0.00033 2.06308 R28 2.06175 0.00001 0.00009 -0.00021 -0.00012 2.06163 R29 2.59038 0.00020 -0.00017 0.00057 0.00040 2.59077 R30 2.03742 -0.00002 -0.00002 -0.00009 -0.00010 2.03731 R31 2.78379 -0.00001 0.00009 -0.00006 0.00004 2.78382 R32 2.69846 0.00030 0.00002 0.00090 0.00092 2.69938 R33 2.65544 -0.00025 -0.00002 -0.00069 -0.00071 2.65473 R34 2.65414 -0.00034 0.00004 -0.00105 -0.00102 2.65312 R35 2.61904 0.00005 -0.00001 0.00026 0.00024 2.61928 R36 2.04585 0.00006 0.00003 0.00016 0.00018 2.04603 R37 2.65380 -0.00026 0.00000 -0.00083 -0.00083 2.65298 R38 2.04579 0.00002 0.00001 0.00002 0.00003 2.04582 R39 2.65140 -0.00022 -0.00003 -0.00059 -0.00062 2.65078 R40 2.62141 0.00010 -0.00003 0.00041 0.00038 2.62179 R41 2.04610 0.00000 0.00001 -0.00006 -0.00005 2.04605 R42 2.04399 0.00001 -0.00001 0.00008 0.00007 2.04406 R43 2.64348 0.00000 -0.00009 0.00000 -0.00009 2.64339 R44 2.63834 -0.00003 -0.00005 -0.00001 -0.00006 2.63828 R45 2.61538 0.00004 0.00007 -0.00008 -0.00001 2.61537 R46 2.04145 -0.00005 0.00007 -0.00012 -0.00005 2.04140 R47 2.61553 -0.00007 0.00017 -0.00039 -0.00023 2.61530 R48 2.63068 0.00017 -0.00005 0.00057 0.00052 2.63120 R49 2.04504 -0.00004 0.00002 -0.00015 -0.00013 2.04491 R50 2.61656 -0.00006 0.00002 -0.00014 -0.00012 2.61643 R51 2.04542 0.00003 0.00000 0.00010 0.00011 2.04553 A1 1.55991 -0.00021 0.00028 -0.00109 -0.00081 1.55910 A2 1.87049 0.00006 -0.00066 0.00322 0.00256 1.87305 A3 1.90651 -0.00020 0.00006 0.00031 0.00037 1.90689 A4 2.11533 0.00008 -0.00086 0.00066 -0.00019 2.11514 A5 2.26134 0.00012 0.00079 -0.00098 -0.00019 2.26115 A6 1.79519 0.00013 -0.00045 -0.00080 -0.00125 1.79394 A7 1.79270 0.00020 -0.00042 -0.00034 -0.00076 1.79194 A8 1.96656 -0.00011 0.00056 -0.00078 -0.00021 1.96635 A9 2.00232 -0.00013 0.00062 0.00080 0.00142 2.00374 A10 2.12599 0.00007 -0.00031 -0.00044 -0.00075 2.12524 A11 2.15486 0.00006 -0.00032 -0.00034 -0.00066 2.15419 A12 1.92805 0.00000 0.00018 0.00003 0.00022 1.92826 A13 2.15015 0.00012 0.00001 0.00092 0.00093 2.15108 A14 2.20489 -0.00013 -0.00021 -0.00092 -0.00112 2.20377 A15 1.98642 0.00016 0.00031 0.00053 0.00084 1.98726 A16 1.89229 -0.00001 0.00090 -0.00121 -0.00032 1.89197 A17 1.85410 -0.00009 -0.00110 0.00035 -0.00075 1.85335 A18 1.93008 -0.00009 0.00023 -0.00071 -0.00048 1.92960 A19 1.90766 -0.00005 -0.00041 -0.00004 -0.00045 1.90721 A20 1.88968 0.00008 0.00002 0.00117 0.00119 1.89087 A21 1.91344 -0.00024 0.00014 -0.00094 -0.00080 1.91264 A22 1.92560 -0.00011 0.00184 -0.00288 -0.00104 1.92456 A23 1.86652 0.00033 -0.00117 0.00267 0.00151 1.86802 A24 1.89998 0.00018 0.00122 -0.00205 -0.00083 1.89914 A25 1.92466 0.00024 0.00007 0.00158 0.00165 1.92630 A26 1.93360 -0.00040 -0.00212 0.00166 -0.00045 1.93315 A27 1.96101 0.00021 -0.00059 0.00104 0.00044 1.96146 A28 1.93704 -0.00043 0.00316 -0.00686 -0.00371 1.93333 A29 1.87829 -0.00002 -0.00106 0.00119 0.00013 1.87843 A30 1.91393 -0.00001 0.00024 -0.00168 -0.00145 1.91248 A31 1.89101 -0.00005 -0.00116 0.00318 0.00202 1.89303 A32 1.87988 0.00031 -0.00073 0.00359 0.00286 1.88274 A33 1.93697 -0.00006 -0.00008 -0.00061 -0.00070 1.93627 A34 1.91701 0.00009 0.00020 0.00071 0.00092 1.91792 A35 1.93323 -0.00003 -0.00028 0.00030 0.00003 1.93325 A36 1.89230 -0.00001 0.00015 -0.00022 -0.00007 1.89223 A37 1.89715 -0.00000 -0.00005 -0.00053 -0.00057 1.89658 A38 1.88594 0.00001 0.00005 0.00035 0.00041 1.88635 A39 1.97925 0.00032 -0.00061 0.00160 0.00099 1.98024 A40 2.13537 0.00045 -0.00074 0.00220 0.00146 2.13683 A41 2.16823 -0.00077 0.00118 -0.00350 -0.00232 2.16591 A42 1.93091 0.00003 -0.00008 0.00056 0.00048 1.93140 A43 2.10111 -0.00002 0.00024 -0.00053 -0.00029 2.10083 A44 2.25097 -0.00001 -0.00020 0.00001 -0.00019 2.25078 A45 1.98805 -0.00002 -0.00016 -0.00028 -0.00044 1.98761 A46 2.09052 -0.00004 0.00022 -0.00032 -0.00010 2.09042 A47 2.20450 0.00006 -0.00006 0.00061 0.00055 2.20505 A48 2.11430 0.00008 -0.00006 0.00061 0.00055 2.11485 A49 2.09785 0.00004 0.00008 0.00009 0.00017 2.09802 A50 2.07104 -0.00012 -0.00001 -0.00071 -0.00072 2.07032 A51 2.11067 0.00007 -0.00001 0.00041 0.00040 2.11106 A52 2.09953 -0.00007 -0.00006 -0.00051 -0.00056 2.09897 A53 2.07289 0.00000 0.00006 0.00009 0.00015 2.07304 A54 2.09125 0.00014 0.00003 0.00073 0.00076 2.09202 A55 2.09653 0.00005 0.00006 0.00057 0.00063 2.09716 A56 2.09537 -0.00020 -0.00009 -0.00130 -0.00140 2.09397 A57 2.09550 0.00014 0.00002 0.00065 0.00066 2.09616 A58 2.09601 0.00015 0.00002 0.00088 0.00090 2.09691 A59 2.09167 -0.00029 -0.00003 -0.00153 -0.00156 2.09011 A60 2.09114 0.00020 0.00003 0.00110 0.00113 2.09227 A61 2.09490 -0.00020 -0.00007 -0.00130 -0.00136 2.09353 A62 2.09715 -0.00000 0.00004 0.00019 0.00024 2.09738 A63 2.11057 -0.00000 -0.00000 -0.00001 -0.00001 2.11056 A64 2.08588 -0.00008 -0.00000 -0.00069 -0.00069 2.08518 A65 2.08671 0.00008 0.00001 0.00070 0.00071 2.08741 A66 2.10041 0.00028 -0.00017 0.00045 0.00028 2.10069 A67 2.14995 -0.00039 -0.00000 -0.00088 -0.00088 2.14907 A68 2.03279 0.00011 0.00018 0.00041 0.00060 2.03338 A69 2.09313 -0.00009 0.00003 -0.00045 -0.00042 2.09271 A70 2.09125 -0.00001 -0.00015 0.00002 -0.00013 2.09112 A71 2.09880 0.00010 0.00012 0.00043 0.00055 2.09935 A72 2.06376 0.00006 0.00020 -0.00000 0.00019 2.06395 A73 2.07171 -0.00009 0.00008 -0.00046 -0.00038 2.07132 A74 2.14772 0.00003 -0.00028 0.00046 0.00019 2.14791 A75 2.05470 0.00001 0.00023 -0.00024 -0.00001 2.05469 A76 2.10898 -0.00006 -0.00029 -0.00011 -0.00040 2.10858 A77 2.11951 0.00006 0.00006 0.00035 0.00040 2.11992 A78 2.08089 -0.00002 -0.00007 0.00006 -0.00001 2.08089 A79 2.11610 0.00008 0.00012 0.00038 0.00050 2.11660 A80 2.08619 -0.00006 -0.00006 -0.00044 -0.00049 2.08570 A81 2.08244 -0.00011 0.00009 -0.00024 -0.00015 2.08229 A82 2.04359 0.00015 0.00002 0.00049 0.00051 2.04411 A83 2.15715 -0.00004 -0.00011 -0.00025 -0.00036 2.15679 A84 3.14357 -0.00018 -0.00275 -0.00207 -0.00482 3.13875 A85 3.14083 0.00009 0.00374 -0.00371 0.00004 3.14086 D1 -0.00117 0.00005 0.00367 -0.00591 -0.00224 -0.00342 D2 3.11400 0.00007 -0.00239 0.00591 0.00354 3.11754 D3 0.00820 -0.00006 -0.00264 0.00354 0.00091 0.00911 D4 -3.11441 -0.00003 -0.00090 0.00127 0.00036 -3.11405 D5 1.32195 -0.00022 -0.00701 0.00368 -0.00333 1.31862 D6 -0.77033 -0.00022 -0.00975 0.00860 -0.00115 -0.77148 D7 -2.87459 0.00012 -0.00753 0.00660 -0.00093 -2.87551 D8 -0.00310 -0.00001 -0.00052 0.00066 0.00014 -0.00295 D9 3.14012 0.00003 -0.00077 0.00303 0.00226 -3.14080 D10 0.00279 0.00001 -0.00023 0.00066 0.00043 0.00322 D11 -3.12458 -0.00004 0.00034 -0.00197 -0.00162 -3.12621 D12 -3.14061 -0.00003 0.00006 -0.00197 -0.00191 3.14066 D13 0.01520 -0.00008 0.00064 -0.00460 -0.00397 0.01123 D14 -1.62889 0.00003 -0.00106 0.00544 0.00438 -1.62451 D15 2.49867 0.00005 -0.00225 0.00689 0.00465 2.50332 D16 0.47103 0.00000 -0.00213 0.00594 0.00381 0.47484 D17 1.51470 0.00008 -0.00137 0.00834 0.00697 1.52167 D18 -0.64093 0.00009 -0.00256 0.00979 0.00724 -0.63369 D19 -2.66857 0.00005 -0.00244 0.00884 0.00639 -2.66217 D20 0.00251 0.00000 0.00112 -0.00179 -0.00067 0.00184 D21 3.13692 0.00001 -0.00010 0.00061 0.00051 3.13743 D22 -0.00092 0.00001 -0.00126 0.00218 0.00092 0.00001 D23 -3.13519 0.00000 -0.00002 -0.00026 -0.00028 -3.13547 D24 -0.00116 -0.00001 0.00085 -0.00162 -0.00078 -0.00194 D25 3.12566 0.00004 0.00025 0.00112 0.00137 3.12703 D26 -0.00622 -0.00003 -0.00365 0.00659 0.00294 -0.00328 D27 -3.12082 -0.00006 0.00256 -0.00559 -0.00303 -3.12384 D28 0.01290 -0.00002 0.00158 -0.00383 -0.00225 0.01065 D29 3.13890 0.00001 0.00148 -0.00298 -0.00150 3.13740 D30 0.95241 0.00013 -0.01060 0.00167 -0.00893 0.94348 D31 3.06029 -0.00004 -0.00750 -0.00370 -0.01121 3.04909 D32 -1.09821 -0.00026 -0.00930 -0.00197 -0.01127 -1.10948 D33 3.08736 0.00016 -0.00903 -0.00007 -0.00910 3.07826 D34 -1.08794 -0.00001 -0.00594 -0.00544 -0.01137 -1.09932 D35 1.03674 -0.00023 -0.00773 -0.00371 -0.01143 1.02530 D36 -1.11710 0.00018 -0.00913 0.00092 -0.00821 -1.12531 D37 0.99078 0.00001 -0.00603 -0.00445 -0.01048 0.98030 D38 3.11546 -0.00022 -0.00782 -0.00272 -0.01054 3.10492 D39 -1.09274 -0.00013 -0.00785 0.00051 -0.00734 -1.10008 D40 1.05729 -0.00031 -0.00563 -0.00602 -0.01165 1.04564 D41 3.11017 -0.00019 -0.00538 -0.00481 -0.01019 3.09999 D42 3.09006 0.00012 -0.00991 0.00472 -0.00520 3.08486 D43 -1.04310 -0.00005 -0.00769 -0.00181 -0.00950 -1.05260 D44 1.00978 0.00007 -0.00745 -0.00060 -0.00804 1.00174 D45 0.97082 -0.00004 -0.00945 0.00304 -0.00641 0.96441 D46 3.12085 -0.00022 -0.00724 -0.00348 -0.01072 3.11013 D47 -1.10945 -0.00010 -0.00699 -0.00227 -0.00926 -1.11871 D48 -0.00548 -0.00017 -0.01174 -0.00404 -0.01579 -0.02127 D49 -3.13688 -0.00025 -0.01416 -0.00171 -0.01587 3.13044 D50 2.07393 -0.00014 -0.01223 -0.00271 -0.01494 2.05899 D51 -1.05747 -0.00022 -0.01465 -0.00038 -0.01502 -1.07250 D52 -2.10462 -0.00002 -0.01205 -0.00315 -0.01520 -2.11982 D53 1.04716 -0.00009 -0.01446 -0.00082 -0.01528 1.03189 D54 1.03869 -0.00019 0.00256 -0.00866 -0.00610 1.03259 D55 3.13091 -0.00018 0.00283 -0.00887 -0.00604 3.12487 D56 -1.07033 -0.00012 0.00286 -0.00779 -0.00493 -1.07526 D57 -1.12424 0.00022 -0.00127 0.00071 -0.00057 -1.12481 D58 0.96798 0.00023 -0.00101 0.00050 -0.00050 0.96747 D59 3.04992 0.00029 -0.00098 0.00158 0.00061 3.05053 D60 3.11152 -0.00011 0.00014 -0.00449 -0.00435 3.10716 D61 -1.07945 -0.00010 0.00041 -0.00469 -0.00429 -1.08374 D62 1.00249 -0.00005 0.00044 -0.00361 -0.00318 0.99932 D63 2.34745 -0.00009 -0.00213 -0.00610 -0.00823 2.33922 D64 -0.82347 -0.00006 -0.00888 0.00712 -0.00176 -0.82523 D65 -1.75885 -0.00012 -0.00051 -0.01078 -0.01128 -1.77013 D66 1.35342 -0.00009 -0.00725 0.00244 -0.00481 1.34861 D67 0.29554 -0.00001 -0.00218 -0.00584 -0.00802 0.28751 D68 -2.87538 0.00002 -0.00893 0.00738 -0.00155 -2.87694 D69 -0.01349 0.00006 0.00123 -0.00073 0.00050 -0.01299 D70 -3.13830 0.00003 0.00134 -0.00164 -0.00030 -3.13860 D71 3.10704 0.00002 -0.00068 0.00179 0.00111 3.10815 D72 -0.01777 -0.00000 -0.00057 0.00089 0.00031 -0.01745 D73 2.86355 0.00003 -0.00209 0.00645 0.00435 2.86790 D74 -0.28085 0.00004 -0.00217 0.00658 0.00441 -0.27644 D75 -0.29573 0.00006 -0.00221 0.00741 0.00519 -0.29053 D76 2.84306 0.00007 -0.00229 0.00754 0.00525 2.84831 D77 3.12897 0.00000 -0.00021 0.00036 0.00015 3.12912 D78 -0.02771 -0.00001 -0.00042 -0.00032 -0.00073 -0.02845 D79 -0.00986 -0.00000 -0.00013 0.00023 0.00010 -0.00976 D80 3.11664 -0.00002 -0.00034 -0.00045 -0.00079 3.11585 D81 -3.13113 -0.00000 0.00020 -0.00014 0.00007 -3.13107 D82 0.00169 0.00001 0.00013 0.00042 0.00055 0.00224 D83 0.00772 0.00000 0.00013 -0.00000 0.00012 0.00785 D84 3.14055 0.00001 0.00005 0.00056 0.00061 3.14116 D85 0.00581 -0.00000 0.00007 -0.00041 -0.00034 0.00547 D86 3.13881 -0.00001 -0.00006 -0.00047 -0.00053 3.13828 D87 -3.12092 0.00001 0.00028 0.00026 0.00054 -3.12038 D88 0.01208 0.00001 0.00015 0.00020 0.00035 0.01243 D89 3.13942 -0.00000 -0.00004 0.00017 0.00013 3.13955 D90 0.00053 0.00000 -0.00000 0.00037 0.00037 0.00090 D91 0.00642 0.00000 0.00008 0.00022 0.00031 0.00672 D92 -3.13247 0.00001 0.00013 0.00042 0.00055 -3.13193 D93 -3.14152 0.00000 0.00004 0.00005 0.00009 -3.14143 D94 0.00349 -0.00001 -0.00002 -0.00051 -0.00053 0.00296 D95 -0.00263 -0.00000 -0.00000 -0.00015 -0.00015 -0.00279 D96 -3.14081 -0.00001 -0.00006 -0.00071 -0.00077 -3.14158 D97 -0.00157 -0.00000 -0.00006 -0.00003 -0.00009 -0.00167 D98 -3.13440 -0.00001 0.00001 -0.00059 -0.00057 -3.13497 D99 3.13659 0.00001 -0.00000 0.00053 0.00052 3.13712 D100 0.00377 0.00000 0.00007 -0.00003 0.00004 0.00382 D101 -3.13250 -0.00002 -0.00073 0.00055 -0.00017 -3.13267 D102 0.01279 -0.00007 -0.00157 0.00002 -0.00154 0.01125 D103 -0.00044 0.00005 0.00153 -0.00164 -0.00010 -0.00054 D104 -3.13833 -0.00001 0.00069 -0.00216 -0.00148 -3.13981 D105 -0.00588 -0.00008 -0.00020 -0.00164 -0.00184 -0.00771 D106 3.13365 0.00004 0.00081 -0.00025 0.00056 3.13420 D107 -3.13764 -0.00016 -0.00252 0.00061 -0.00191 -3.13956 D108 0.00188 -0.00003 -0.00151 0.00200 0.00048 0.00236 D109 3.14042 -0.00002 -0.00049 0.00060 0.00012 3.14054 D110 -0.00129 -0.00002 -0.00056 0.00044 -0.00011 -0.00140 D111 -0.00488 0.00003 0.00036 0.00113 0.00149 -0.00339 D112 3.13659 0.00003 0.00029 0.00097 0.00126 3.13786 D113 -3.14012 -0.00002 -0.00062 0.00037 -0.00026 -3.14038 D114 0.00108 0.00001 -0.00003 -0.00004 -0.00007 0.00101 D115 0.00159 -0.00002 -0.00055 0.00052 -0.00003 0.00156 D116 -3.14040 0.00001 0.00005 0.00012 0.00016 -3.14023 D117 -0.00017 0.00003 0.00060 -0.00022 0.00038 0.00021 D118 3.14150 0.00006 0.00091 -0.00013 0.00078 -3.14091 D119 -3.14136 0.00000 0.00000 0.00019 0.00019 -3.14117 D120 0.00030 0.00003 0.00031 0.00027 0.00059 0.00089 D121 3.13797 0.00011 0.00144 0.00027 0.00171 3.13968 D122 -0.00160 -0.00001 0.00045 -0.00108 -0.00063 -0.00223 D123 -0.00369 0.00009 0.00114 0.00019 0.00133 -0.00237 D124 3.13993 -0.00003 0.00015 -0.00117 -0.00102 3.13891 Item Value Threshold Converged? Maximum Force 0.000874 0.000450 NO RMS Force 0.000162 0.000300 YES Maximum Displacement 0.092076 0.001800 NO RMS Displacement 0.021564 0.001200 NO Predicted change in Energy=-3.488130D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.950151 8.038879 6.748642 2 9 0 -2.002564 10.792865 2.715061 3 9 0 2.442641 9.291284 -0.040000 4 8 0 1.100311 8.452256 4.498020 5 7 0 1.102008 11.287113 5.076401 6 7 0 2.096194 11.094448 5.984938 7 7 0 2.643138 12.764649 4.562525 8 7 0 -0.484499 7.378256 6.510454 9 7 0 3.748913 4.075874 11.951749 10 6 0 2.992643 11.999930 5.633961 11 6 0 1.449725 12.287804 4.242180 12 6 0 -0.110043 10.478881 5.101439 13 6 0 -0.048957 9.219583 4.179295 14 6 0 -1.353584 8.365285 4.399244 15 6 0 -1.416447 7.138297 3.466529 16 6 0 -1.462659 7.914413 5.836770 17 6 0 -2.159931 7.311891 8.098237 18 6 0 -0.851025 7.033591 7.800084 19 6 0 2.975304 4.575713 11.251702 20 6 0 0.135324 6.409420 8.698781 21 6 0 -0.083184 6.343797 10.084951 22 6 0 0.841106 5.742418 10.924718 23 6 0 2.018130 5.194448 10.390620 24 6 0 2.252104 5.260036 9.009095 25 6 0 1.318793 5.862421 8.177883 26 6 0 0.084519 9.639322 2.711310 27 6 0 1.213298 9.272684 1.970946 28 6 0 1.328986 9.665822 0.649016 29 6 0 0.367465 10.419109 -0.001656 30 6 0 -0.762126 10.792296 0.721841 31 6 0 -0.877270 10.400929 2.044933 32 1 0 3.922961 12.115882 6.169163 33 1 0 0.816848 12.637292 3.441794 34 1 0 0.913579 7.982336 5.333567 35 1 0 -2.208910 9.007117 4.183868 36 1 0 -2.703035 7.120557 9.009678 37 1 0 -0.975417 6.778290 10.517855 38 1 0 0.661078 5.701764 11.991470 39 1 0 3.158783 4.838442 8.593786 40 1 0 1.500905 5.905035 7.112508 41 1 0 1.990273 8.681664 2.433513 42 1 0 0.494856 10.705433 -1.037401 43 1 0 -1.549946 11.380935 0.269580 44 1 0 -0.951931 11.113115 4.827369 45 1 0 -0.242087 10.161849 6.134222 46 1 0 -0.557720 6.484136 3.624362 47 1 0 -2.325819 6.567533 3.664422 48 1 0 -1.431936 7.447915 2.420535 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.975152 0.000000 3 F 8.759930 5.441044 0.000000 4 O 4.652141 4.276123 4.806188 0.000000 5 N 5.455951 3.931739 5.653157 2.893258 0.000000 6 N 5.948558 5.251940 6.298516 3.191221 1.360502 7 N 7.641786 5.374347 5.769549 4.580525 2.195966 8 N 2.563708 5.326263 7.425380 2.777586 4.455633 9 N 9.362435 12.787254 13.141876 9.040237 10.309146 10 C 7.228363 5.910083 6.311347 4.178190 2.096064 11 C 6.610192 4.060202 5.319970 3.859920 1.348413 12 C 4.090612 3.061866 5.861824 2.436448 1.457028 13 C 4.051238 2.904441 4.900577 1.418166 2.530652 14 C 2.859237 3.025027 5.914025 2.457422 3.876281 15 C 3.733036 3.776785 5.641247 3.020684 5.113411 16 C 1.749181 4.280427 7.189129 2.941146 4.304740 17 C 1.724635 6.412528 9.556807 4.989105 5.964404 18 C 2.553912 6.427725 8.798428 4.089493 5.415278 19 C 8.208660 11.675033 12.248383 8.009707 9.310557 20 C 3.997291 7.719460 9.486577 4.769777 6.152073 21 C 4.714209 8.820063 10.843529 6.087697 7.136289 22 C 6.089908 10.049475 11.635481 6.979459 8.063158 23 C 6.785176 10.316127 11.214371 6.795472 8.136386 24 C 6.316255 9.398365 9.908249 5.645059 7.287967 25 C 5.000358 8.073606 8.975173 4.505149 6.252477 26 C 5.298178 2.384658 3.640271 2.373456 3.056821 27 C 6.456234 3.634065 2.357018 2.659318 3.703264 28 C 7.626493 4.078970 1.362075 4.042260 4.720365 29 C 7.889144 3.624539 2.362164 4.965145 5.203811 30 C 6.977900 2.347683 3.619941 4.817052 4.762566 31 C 5.656942 1.367104 4.074318 3.704834 3.727286 32 H 8.012329 6.985202 6.980215 4.917543 3.136681 33 H 6.802274 3.446612 5.095278 4.325563 2.139215 34 H 4.115099 4.822815 5.738171 0.976644 3.320119 35 H 2.839892 2.321393 6.289574 3.370090 4.117908 36 H 2.452889 7.321114 10.634224 6.049291 6.878169 37 H 4.437976 8.834899 11.378338 6.584013 7.365772 38 H 6.781617 10.911739 12.681281 7.994368 8.899928 39 H 7.139078 9.831280 9.740787 5.837145 7.628085 40 H 4.949504 7.450015 7.969437 3.672105 5.768155 41 H 6.591001 4.525394 2.587381 2.259834 3.816050 42 H 8.921942 4.508406 2.605474 6.007019 6.171350 43 H 7.423486 2.555595 4.516993 5.786253 5.490645 44 H 4.139457 2.380805 6.207533 3.376439 2.076284 45 H 3.495443 3.897195 6.788717 2.720643 2.047388 46 H 4.231084 4.634604 5.505434 2.717690 5.285045 47 H 3.473767 4.342719 6.624181 3.998179 6.001509 48 H 4.624578 3.406032 4.946169 3.425919 5.311679 6 7 8 9 10 6 N 0.000000 7 N 2.260968 0.000000 8 N 4.554802 6.526083 0.000000 9 N 9.359204 11.459415 7.644292 0.000000 10 C 1.321628 1.361956 5.849668 10.162531 0.000000 11 C 2.208898 1.324476 5.743688 11.496066 2.097742 12 C 2.454990 3.618725 3.426282 10.139861 3.496259 13 C 3.373002 4.467856 3.002413 10.064423 4.370093 14 C 4.675867 5.945995 2.487317 10.073474 5.798695 15 C 5.859366 7.024050 3.192426 10.395112 6.911824 16 C 4.774936 6.481208 1.303116 8.904372 6.048330 17 C 6.073579 8.081045 2.309228 7.761173 7.389139 18 C 5.335861 7.452247 1.384299 6.866138 6.643071 19 C 8.426479 10.578946 6.504147 1.156882 9.310118 20 C 5.758423 7.986656 2.472165 5.393076 6.986500 21 C 6.642927 8.897042 3.742752 4.828393 7.827123 22 C 7.390595 9.645545 4.890698 3.505354 8.472170 23 C 7.363839 9.574198 5.107628 2.585332 8.360027 24 C 6.573447 8.731787 4.268379 3.507405 7.574041 25 C 5.726034 7.903509 2.886163 4.831077 6.851447 26 C 4.108634 4.443107 4.457544 11.391465 4.750952 27 C 4.495605 4.577614 5.203701 11.534843 4.901186 28 C 5.576886 5.161907 6.548140 12.839601 5.750260 29 C 6.267687 5.613555 7.237417 13.948287 6.414884 30 C 5.996790 5.498805 6.726127 13.840905 6.299651 31 C 4.984586 4.931401 5.406635 12.631425 5.514903 32 H 2.101034 2.154096 6.479759 9.905065 1.079527 33 H 3.238005 2.146531 6.226366 12.422328 3.153714 34 H 3.392360 5.143579 1.924732 8.191453 4.533631 35 H 5.112213 6.148560 3.322617 10.961423 6.173803 36 H 6.926288 8.956255 3.351781 7.717093 8.224627 37 H 6.972184 9.186751 4.081694 5.628357 8.177007 38 H 8.198721 10.440408 5.845041 3.489960 9.247756 39 H 6.860962 8.907397 4.905551 3.493663 7.750811 40 H 5.343762 7.406849 2.544539 5.640712 6.446636 41 H 4.294807 4.650773 4.944170 10.719279 4.717892 42 H 7.213104 6.341503 8.306585 14.941820 7.240286 43 H 6.785405 6.158408 7.490335 14.761941 7.056547 44 H 3.260580 3.965126 4.123159 11.062436 4.122705 45 H 2.521822 4.191578 2.819344 9.317231 3.753969 46 H 5.819842 7.111293 3.022307 9.679473 6.860579 47 H 6.740323 7.993833 3.485345 10.573104 7.853410 48 H 6.200797 7.032924 4.198801 11.360278 7.115044 11 12 13 14 15 11 C 0.000000 12 C 2.538387 0.000000 13 C 3.415258 1.562022 0.000000 14 C 4.823834 2.550836 1.574883 0.000000 15 C 5.944241 3.941970 2.590331 1.542533 0.000000 16 C 5.491016 2.991117 2.539537 1.510518 2.494500 17 C 7.256618 4.817952 4.842892 3.929680 4.694211 18 C 6.749733 4.438667 4.304880 3.686691 4.371541 19 C 10.532671 9.066007 8.985022 8.947420 9.298561 20 C 7.492953 5.437056 5.325104 4.952603 5.505971 21 C 8.474610 6.475726 6.568721 6.166652 6.797965 22 C 9.373837 7.566329 7.640918 7.367355 7.916414 23 C 9.404367 7.773660 7.684733 7.570948 7.969812 24 C 8.529761 6.934397 6.655814 6.625277 6.906966 25 C 7.536077 5.728680 5.397220 5.261563 5.595199 26 C 3.349897 2.540754 1.532637 2.557427 3.013035 27 C 3.782242 3.606401 2.544192 3.648135 3.702423 28 C 4.449741 4.749310 3.815852 4.790802 4.675913 29 C 4.761665 5.125736 4.369510 5.152487 5.096506 30 C 4.418327 4.438955 3.864716 4.445615 4.616618 31 C 3.715252 3.152292 2.576273 3.148571 3.599502 32 H 3.140019 4.481621 5.303231 6.711298 7.783949 33 H 1.078560 2.876159 3.601980 4.886464 5.935248 34 H 4.473885 2.708214 1.946690 2.481862 3.102781 35 H 4.914460 2.722732 2.170382 1.090833 2.152919 36 H 8.165470 5.768560 5.897681 4.962506 5.690529 37 H 8.695986 6.616707 6.855333 6.332375 7.074271 38 H 10.200460 8.419501 8.597050 8.294281 8.891251 39 H 8.794906 7.395692 6.997980 7.098892 7.246436 40 H 6.998653 5.249725 4.689567 4.643570 4.829600 41 H 4.070346 3.841763 2.737804 3.891732 3.880058 42 H 5.593715 6.172730 5.451367 6.200817 6.054992 43 H 5.059840 5.121902 4.712778 5.117306 5.313970 44 H 2.736840 1.089102 2.195638 2.809837 4.226918 45 H 3.310852 1.088387 2.178739 2.733719 4.199711 46 H 6.172042 4.282541 2.837157 2.184620 1.090986 47 H 6.878230 4.719463 3.533067 2.171892 1.091738 48 H 5.920042 4.256925 2.853888 2.182429 1.090966 16 17 18 19 20 16 C 0.000000 17 C 2.442018 0.000000 18 C 2.237085 1.370978 0.000000 19 C 7.756541 6.618282 5.709258 0.000000 20 C 3.606891 2.538366 1.473136 4.236198 0.000000 21 C 4.734642 3.032675 2.507192 3.720454 1.404820 22 C 5.992672 4.411175 3.780711 2.454164 2.428542 23 C 6.344419 5.214862 4.280815 1.428453 2.807746 24 C 5.559571 4.950336 3.773144 2.453692 2.428608 25 C 4.174680 3.769460 2.494490 3.721292 1.403973 26 C 3.890704 6.282792 5.793160 10.340942 6.803283 27 C 4.893898 7.264095 6.576764 10.549817 7.390810 28 C 6.146016 8.555958 7.925836 11.875880 8.765141 29 C 6.611359 9.036083 8.591484 12.945431 9.582750 30 C 5.910622 8.275161 8.014817 12.786410 9.145851 31 C 4.572032 6.915914 6.667940 11.555954 7.825036 32 H 6.838694 7.987567 7.161042 9.142451 7.301292 33 H 5.765211 7.674866 7.292322 11.429902 8.178434 34 H 2.429883 4.188001 3.177680 7.133030 3.795313 35 H 2.117304 4.265967 4.337704 9.821797 5.712084 36 H 3.498012 1.078099 2.213735 6.614110 2.942560 37 H 4.841564 2.746336 2.732569 4.582365 2.163063 38 H 6.876511 5.070292 4.650584 2.677852 3.408664 39 H 6.198424 5.886615 4.639742 2.677164 3.408856 40 H 3.801029 4.043838 2.697772 4.590630 2.153016 41 H 4.908521 7.154688 6.291996 9.776992 6.917912 42 H 7.673063 10.100688 9.664108 13.955220 10.647922 43 H 6.558810 8.844041 8.723324 13.689263 9.930132 44 H 3.392850 5.158211 5.048736 9.971603 6.188271 45 H 2.574732 3.956986 3.596095 8.230742 4.560715 46 H 2.785562 4.823672 4.221917 8.619783 5.122072 47 H 2.697819 4.498922 4.415420 9.467633 5.605979 48 H 3.448076 5.725799 5.426663 10.279243 6.553713 21 22 23 24 25 21 C 0.000000 22 C 1.386065 0.000000 23 C 2.414531 1.403894 0.000000 24 C 2.790265 2.427596 1.402732 0.000000 25 C 2.415403 2.790643 2.414843 1.387391 0.000000 26 C 8.078317 9.122410 9.081166 7.971115 6.758094 27 C 8.723321 9.631788 9.389924 8.167987 7.082873 28 C 10.102819 11.010049 10.740901 9.494947 8.435034 29 C 10.888108 11.894596 11.748242 10.552798 9.411338 30 C 10.388356 11.496535 11.513081 10.410095 9.177497 31 C 9.040619 10.173747 10.253843 9.204419 7.939385 32 H 8.043603 8.528433 8.327985 7.606550 7.065580 33 H 9.195090 10.175167 10.253058 9.353006 8.281387 34 H 5.123865 6.023574 5.879297 4.765718 3.570485 35 H 6.814306 8.087022 8.421882 7.564660 6.187565 36 H 2.936527 4.257650 5.282642 5.292915 4.295334 37 H 1.082714 2.130334 3.389111 3.872770 3.402600 38 H 2.144981 1.082599 2.159093 3.408965 3.873221 39 H 3.872986 3.409112 2.157879 1.082723 2.146409 40 H 3.396655 3.872302 3.393888 2.139478 1.081667 41 H 8.264947 9.058715 8.687750 7.417168 6.434035 42 H 11.960967 12.955451 12.778537 11.561677 10.442945 43 H 11.129495 12.289913 12.387059 11.326964 10.061059 44 H 7.151454 8.320880 8.648795 7.874720 6.629624 45 H 5.496456 6.607081 6.921024 6.205937 5.009788 46 H 6.479514 7.470078 7.353948 6.195877 4.964110 47 H 6.804606 7.963801 8.123854 7.157686 5.843946 48 H 7.860120 8.966414 8.972365 7.859268 6.574752 26 27 28 29 30 26 C 0.000000 27 C 1.398822 0.000000 28 C 2.408829 1.383994 0.000000 29 C 2.836954 2.433286 1.383957 0.000000 30 C 2.450335 2.787792 2.376341 1.392369 0.000000 31 C 1.396117 2.376739 2.712293 2.395459 1.384557 32 H 5.729200 5.749007 6.572939 7.321175 7.305836 33 H 3.171393 3.693394 4.109931 4.120635 3.646274 34 H 3.210791 3.614146 4.995169 5.890731 5.654369 35 H 2.797843 4.084000 5.044381 5.113711 4.155199 36 H 7.333763 8.337449 9.624772 10.075344 9.270223 37 H 8.381594 9.168540 10.537652 11.212449 10.588656 38 H 10.097433 10.652103 12.033749 12.890873 12.447633 39 H 8.191647 8.204232 9.474763 10.621532 10.620237 40 H 5.943198 6.153002 7.479960 8.501346 8.357467 41 H 2.150856 1.080261 2.142498 3.403274 3.867854 42 H 3.918903 3.408678 2.149551 1.082118 2.163904 43 H 3.415660 3.869739 3.372511 2.162207 1.082448 44 H 2.779209 4.029213 4.975527 5.053902 4.122416 45 H 3.477936 4.499070 5.727286 6.171446 5.473735 46 H 3.346840 3.694088 4.747154 5.430284 5.198717 47 H 4.019209 4.765611 5.661243 5.960582 5.380757 48 H 2.680756 3.244869 3.959808 4.234719 3.810393 31 32 33 34 35 31 C 0.000000 32 H 6.556871 0.000000 33 H 3.134099 4.166335 0.000000 34 H 4.457786 5.180812 5.025613 0.000000 35 H 2.879413 7.155813 4.783728 3.481655 0.000000 36 H 7.912138 8.770725 8.592164 5.228417 5.204970 37 H 9.215398 8.449563 9.360062 5.647554 6.827047 38 H 11.107757 9.256351 11.010121 7.042189 8.951024 39 H 9.493075 7.708690 9.635858 5.055100 8.101689 40 H 7.179770 6.732821 7.698400 2.797277 5.653545 41 H 3.365958 5.429937 4.247417 3.171537 4.561009 42 H 3.387660 8.104063 4.888655 6.941170 6.120153 43 H 2.136534 8.080714 4.152479 6.577491 4.625029 44 H 2.873105 5.154661 2.715053 3.679422 2.535610 45 H 4.145227 4.600771 3.807668 2.593625 3.000946 46 H 4.235325 7.633419 6.307464 2.707528 3.066743 47 H 4.406355 8.723827 6.838706 3.909144 2.497011 48 H 3.028040 8.032251 5.747142 3.777936 2.478738 36 37 38 39 40 36 H 0.000000 37 H 2.318709 0.000000 38 H 4.713949 2.451237 0.000000 39 H 6.304120 4.955468 4.304429 0.000000 40 H 4.769681 4.300132 4.954886 2.465840 0.000000 41 H 8.228617 8.818999 10.099559 7.354233 5.462796 42 H 11.136501 12.292604 13.957644 11.587833 9.511939 43 H 9.791309 11.249070 13.211521 11.587439 9.280023 44 H 6.041407 7.153524 9.121889 8.393771 6.193736 45 H 4.855303 5.585918 7.417237 6.778941 4.702715 46 H 5.831727 6.912398 8.491529 6.419960 4.091510 47 H 5.387011 6.988387 8.888804 7.574249 5.193459 48 H 6.718606 8.137777 9.951510 8.123613 5.744271 41 42 43 44 45 41 H 0.000000 42 H 4.287093 0.000000 43 H 4.949931 2.519070 0.000000 44 H 4.505449 6.054331 4.604648 0.000000 45 H 4.568329 7.229852 6.131125 1.765404 0.000000 46 H 3.569247 6.376465 6.018115 4.798966 4.463698 47 H 4.961183 6.869175 5.941024 4.889001 4.833318 48 H 3.637832 5.126527 4.484326 4.411003 4.751069 46 47 48 46 H 0.000000 47 H 1.770518 0.000000 48 H 1.772660 1.766736 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2249655 0.0709585 0.0650456 Standard basis: 6-311++G(d,p) (5D, 7F) 809 basis functions, 1283 primitive gaussians, 840 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.0186783389 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.02D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.36D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-94581.chk" B after Tr= 0.003819 0.002422 -0.003581 Rot= 1.000000 -0.000144 0.000047 -0.000061 Ang= -0.02 deg. ExpMin= 3.60D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 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= 41092203. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 3125. Iteration 1 A*A^-1 deviation from orthogonality is 1.92D-15 for 3074 2971. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3191. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2216 1162. Error on total polarization charges = 0.02235 SCF Done: E(RB3LYP) = -1795.82719661 A.U. after 12 cycles NFock= 12 Conv=0.49D-08 -V/T= 2.0034 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000191813 -0.000302809 -0.000046134 2 9 0.000037625 0.000096426 0.000021007 3 9 -0.000104081 0.000045025 0.000052841 4 8 0.000119429 0.000331169 -0.000688437 5 7 -0.000554645 -0.000373366 -0.000289056 6 7 0.000050632 0.000577236 -0.000458046 7 7 -0.000176302 -0.000337687 0.000389049 8 7 -0.000210219 -0.000451111 0.000220372 9 7 0.000024097 -0.000052772 -0.000114715 10 6 0.000980514 0.000058155 0.000386550 11 6 -0.000328804 0.000039897 -0.000153495 12 6 0.000009512 0.000256142 0.000070356 13 6 0.000367106 -0.000317961 0.000211011 14 6 0.000055372 -0.000124409 0.000058684 15 6 -0.000065093 0.000035266 -0.000026506 16 6 -0.000288150 0.000427687 0.000036897 17 6 0.000056384 0.000087315 0.000234941 18 6 -0.000144912 0.000041211 0.000074366 19 6 -0.000132709 0.000143961 0.000167965 20 6 -0.000054070 0.000014260 -0.000002795 21 6 0.000000583 -0.000036112 0.000154603 22 6 -0.000184830 0.000085765 0.000055118 23 6 0.000132197 -0.000080836 -0.000173884 24 6 -0.000014898 0.000029294 -0.000109043 25 6 0.000175806 -0.000042678 -0.000031289 26 6 0.000187171 0.000079939 0.000064910 27 6 -0.000014213 0.000010154 0.000055283 28 6 0.000147298 -0.000063211 -0.000167212 29 6 -0.000072280 0.000045454 0.000070180 30 6 -0.000001527 0.000011937 0.000011570 31 6 0.000066314 0.000055828 -0.000126743 32 1 0.000067482 0.000020731 0.000052224 33 1 -0.000103421 -0.000131327 -0.000022638 34 1 -0.000194605 -0.000044773 0.000029608 35 1 0.000031336 -0.000178959 0.000016496 36 1 -0.000013061 0.000018631 0.000025255 37 1 0.000017404 -0.000039248 0.000044133 38 1 -0.000048915 0.000014829 0.000021847 39 1 0.000025540 -0.000012579 -0.000053356 40 1 0.000044351 -0.000035458 0.000012340 41 1 -0.000033792 -0.000007038 0.000026992 42 1 0.000009799 -0.000006851 -0.000009369 43 1 -0.000004507 -0.000002898 -0.000003440 44 1 0.000012193 -0.000021371 -0.000012762 45 1 -0.000107779 0.000079312 -0.000038448 46 1 0.000019749 0.000036830 0.000025790 47 1 0.000029990 0.000029734 -0.000004820 48 1 -0.000006882 -0.000008736 -0.000058200 ------------------------------------------------------------------- Cartesian Forces: Max 0.000980514 RMS 0.000185655 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000732002 RMS 0.000160981 Search for a local minimum. Step number 6 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-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= -5.64D-06 DEPred=-3.49D-05 R= 1.62D-01 Trust test= 1.62D-01 RLast= 6.37D-02 DXMaxT set to 4.24D-01 ITU= 0 1 0 -1 1 0 Eigenvalues --- 0.00229 0.00258 0.00528 0.00661 0.00760 Eigenvalues --- 0.00938 0.01094 0.01243 0.01455 0.01558 Eigenvalues --- 0.01655 0.01686 0.01761 0.01873 0.01921 Eigenvalues --- 0.02034 0.02056 0.02095 0.02117 0.02123 Eigenvalues --- 0.02144 0.02157 0.02158 0.02162 0.02188 Eigenvalues --- 0.02195 0.02199 0.02202 0.02228 0.02237 Eigenvalues --- 0.02252 0.02269 0.02284 0.02338 0.02435 Eigenvalues --- 0.02466 0.02526 0.02810 0.04217 0.04368 Eigenvalues --- 0.04938 0.05328 0.05416 0.05428 0.05584 Eigenvalues --- 0.05931 0.06837 0.07846 0.09703 0.12824 Eigenvalues --- 0.15455 0.15834 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16041 0.16260 0.17192 Eigenvalues --- 0.18146 0.19044 0.20628 0.21902 0.21987 Eigenvalues --- 0.22363 0.22756 0.22975 0.23565 0.23581 Eigenvalues --- 0.23760 0.24110 0.24559 0.24925 0.24988 Eigenvalues --- 0.24999 0.25000 0.25000 0.25203 0.25476 Eigenvalues --- 0.26450 0.26914 0.28314 0.28929 0.29270 Eigenvalues --- 0.29511 0.31983 0.32663 0.34350 0.34587 Eigenvalues --- 0.34711 0.34748 0.34904 0.34951 0.35331 Eigenvalues --- 0.35578 0.35645 0.35664 0.35673 0.35721 Eigenvalues --- 0.35774 0.35934 0.36084 0.36201 0.36262 Eigenvalues --- 0.36803 0.37541 0.40742 0.41462 0.42165 Eigenvalues --- 0.42392 0.42731 0.43242 0.45154 0.45205 Eigenvalues --- 0.46249 0.46384 0.46428 0.46781 0.46975 Eigenvalues --- 0.47794 0.48056 0.48206 0.49213 0.50492 Eigenvalues --- 0.51102 0.51581 0.53142 0.53955 0.58595 Eigenvalues --- 0.62467 0.64230 1.29934 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 1 RFO step: Lambda=-3.25520762D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.64408 0.55593 -0.08058 -0.03950 -0.07294 RFO-DIIS coefs: -0.00698 Iteration 1 RMS(Cart)= 0.01293849 RMS(Int)= 0.00003302 Iteration 2 RMS(Cart)= 0.00005798 RMS(Int)= 0.00000101 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000101 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30547 -0.00002 -0.00008 -0.00011 -0.00019 3.30528 R2 3.25909 -0.00002 -0.00015 0.00015 0.00001 3.25909 R3 2.58345 0.00001 -0.00015 0.00020 0.00005 2.58350 R4 2.57395 -0.00012 0.00050 -0.00060 -0.00010 2.57384 R5 2.67994 -0.00036 0.00041 -0.00084 -0.00043 2.67952 R6 1.84559 0.00008 0.00045 -0.00049 -0.00004 1.84555 R7 2.57098 0.00034 -0.00004 0.00035 0.00030 2.57128 R8 2.54813 -0.00024 -0.00023 0.00005 -0.00019 2.54794 R9 2.75338 -0.00013 0.00046 -0.00070 -0.00024 2.75314 R10 2.49752 0.00007 -0.00003 0.00012 0.00009 2.49761 R11 2.57372 -0.00003 0.00011 -0.00021 -0.00010 2.57362 R12 2.50290 0.00041 0.00021 0.00008 0.00029 2.50319 R13 2.46253 0.00024 0.00018 -0.00004 0.00014 2.46268 R14 2.61595 0.00017 0.00015 -0.00006 0.00009 2.61603 R15 2.18619 -0.00003 0.00013 -0.00020 -0.00007 2.18612 R16 2.04001 0.00009 -0.00003 0.00016 0.00013 2.04014 R17 2.03818 0.00004 -0.00009 0.00016 0.00008 2.03826 R18 2.95179 0.00009 0.00015 -0.00009 0.00006 2.95186 R19 2.05811 -0.00002 -0.00009 0.00010 0.00001 2.05811 R20 2.05675 -0.00005 -0.00019 0.00021 0.00002 2.05677 R21 2.97610 0.00059 0.00103 -0.00066 0.00037 2.97647 R22 2.89627 0.00010 -0.00013 0.00025 0.00012 2.89639 R23 2.91496 -0.00003 0.00004 -0.00011 -0.00007 2.91489 R24 2.85447 0.00058 0.00057 -0.00002 0.00054 2.85501 R25 2.06138 -0.00013 -0.00025 0.00022 -0.00003 2.06135 R26 2.06166 -0.00000 0.00001 -0.00001 -0.00000 2.06166 R27 2.06308 -0.00004 -0.00006 0.00004 -0.00002 2.06307 R28 2.06163 0.00005 -0.00000 0.00007 0.00007 2.06170 R29 2.59077 -0.00014 -0.00013 0.00008 -0.00005 2.59072 R30 2.03731 0.00002 0.00001 0.00001 0.00002 2.03733 R31 2.78382 -0.00003 0.00001 -0.00005 -0.00004 2.78378 R32 2.69938 -0.00008 -0.00023 0.00025 0.00002 2.69941 R33 2.65473 0.00012 0.00017 -0.00013 0.00003 2.65476 R34 2.65312 0.00017 0.00022 -0.00017 0.00005 2.65318 R35 2.61928 -0.00017 -0.00001 -0.00013 -0.00015 2.61914 R36 2.04603 -0.00001 -0.00006 0.00007 0.00001 2.04604 R37 2.65298 0.00017 0.00016 -0.00008 0.00007 2.65305 R38 2.04582 0.00003 -0.00003 0.00007 0.00004 2.04586 R39 2.65078 0.00007 0.00014 -0.00015 -0.00001 2.65077 R40 2.62179 -0.00014 -0.00004 -0.00005 -0.00009 2.62170 R41 2.04605 0.00005 -0.00001 0.00007 0.00006 2.04611 R42 2.04406 -0.00001 -0.00002 0.00002 -0.00000 2.04405 R43 2.64339 -0.00002 -0.00002 0.00000 -0.00001 2.64338 R44 2.63828 0.00007 0.00003 0.00005 0.00007 2.63835 R45 2.61537 0.00009 -0.00007 0.00015 0.00009 2.61546 R46 2.04140 -0.00001 0.00004 -0.00008 -0.00004 2.04136 R47 2.61530 0.00002 -0.00001 -0.00002 -0.00003 2.61527 R48 2.63120 -0.00005 -0.00007 0.00009 0.00002 2.63122 R49 2.04491 0.00001 0.00002 -0.00003 -0.00001 2.04489 R50 2.61643 -0.00004 0.00004 -0.00010 -0.00007 2.61637 R51 2.04553 0.00000 -0.00003 0.00005 0.00002 2.04555 A1 1.55910 0.00034 0.00028 0.00020 0.00048 1.55958 A2 1.87305 -0.00029 -0.00047 -0.00045 -0.00092 1.87213 A3 1.90689 -0.00030 0.00028 -0.00094 -0.00067 1.90622 A4 2.11514 0.00050 -0.00003 0.00107 0.00104 2.11618 A5 2.26115 -0.00020 -0.00024 -0.00014 -0.00038 2.26077 A6 1.79394 0.00064 -0.00036 0.00169 0.00133 1.79527 A7 1.79194 0.00051 -0.00036 0.00147 0.00111 1.79305 A8 1.96635 0.00018 0.00024 0.00003 0.00026 1.96661 A9 2.00374 -0.00073 0.00039 -0.00194 -0.00155 2.00219 A10 2.12524 0.00037 -0.00021 0.00099 0.00077 2.12601 A11 2.15419 0.00036 -0.00018 0.00095 0.00077 2.15496 A12 1.92826 -0.00011 0.00005 -0.00028 -0.00023 1.92804 A13 2.15108 -0.00010 -0.00010 -0.00006 -0.00016 2.15092 A14 2.20377 0.00021 0.00004 0.00035 0.00039 2.20416 A15 1.98726 -0.00022 0.00001 -0.00033 -0.00032 1.98694 A16 1.89197 -0.00000 -0.00013 -0.00061 -0.00074 1.89123 A17 1.85335 0.00017 0.00005 0.00094 0.00099 1.85434 A18 1.92960 0.00001 0.00031 -0.00088 -0.00057 1.92903 A19 1.90721 0.00012 -0.00003 0.00076 0.00073 1.90794 A20 1.89087 -0.00006 -0.00023 0.00021 -0.00002 1.89085 A21 1.91264 0.00027 0.00011 0.00064 0.00075 1.91339 A22 1.92456 0.00005 0.00108 -0.00061 0.00047 1.92503 A23 1.86802 -0.00024 -0.00098 0.00039 -0.00059 1.86743 A24 1.89914 -0.00005 0.00020 0.00013 0.00033 1.89947 A25 1.92630 -0.00027 -0.00058 -0.00026 -0.00083 1.92547 A26 1.93315 0.00024 0.00016 -0.00028 -0.00012 1.93302 A27 1.96146 -0.00034 0.00019 -0.00046 -0.00027 1.96119 A28 1.93333 0.00067 0.00180 0.00010 0.00190 1.93523 A29 1.87843 -0.00008 -0.00040 -0.00029 -0.00069 1.87774 A30 1.91248 -0.00011 0.00029 -0.00019 0.00010 1.91258 A31 1.89303 0.00013 -0.00074 0.00019 -0.00055 1.89248 A32 1.88274 -0.00027 -0.00128 0.00070 -0.00058 1.88216 A33 1.93627 -0.00008 0.00026 -0.00056 -0.00030 1.93598 A34 1.91792 -0.00001 -0.00026 0.00036 0.00010 1.91802 A35 1.93325 0.00005 0.00001 0.00011 0.00011 1.93337 A36 1.89223 0.00003 -0.00003 0.00009 0.00006 1.89229 A37 1.89658 0.00001 0.00016 -0.00022 -0.00006 1.89652 A38 1.88635 -0.00001 -0.00014 0.00023 0.00009 1.88644 A39 1.98024 -0.00040 -0.00038 -0.00009 -0.00048 1.97976 A40 2.13683 -0.00021 -0.00038 0.00040 0.00002 2.13685 A41 2.16591 0.00061 0.00072 -0.00035 0.00037 2.16628 A42 1.93140 -0.00018 -0.00005 -0.00030 -0.00035 1.93105 A43 2.10083 0.00008 -0.00002 0.00010 0.00009 2.10091 A44 2.25078 0.00010 0.00007 0.00015 0.00022 2.25101 A45 1.98761 0.00007 -0.00009 0.00020 0.00011 1.98772 A46 2.09042 -0.00002 0.00014 -0.00019 -0.00005 2.09036 A47 2.20505 -0.00005 -0.00006 0.00001 -0.00005 2.20501 A48 2.11485 -0.00005 -0.00013 0.00008 -0.00006 2.11479 A49 2.09802 -0.00001 0.00002 0.00001 0.00002 2.09804 A50 2.07032 0.00006 0.00012 -0.00008 0.00003 2.07035 A51 2.11106 -0.00003 -0.00006 0.00005 -0.00001 2.11105 A52 2.09897 0.00007 0.00011 0.00003 0.00014 2.09911 A53 2.07304 -0.00004 -0.00005 -0.00007 -0.00013 2.07292 A54 2.09202 -0.00005 -0.00018 0.00018 -0.00000 2.09201 A55 2.09716 -0.00002 -0.00016 0.00014 -0.00002 2.09714 A56 2.09397 0.00007 0.00035 -0.00032 0.00002 2.09400 A57 2.09616 -0.00010 -0.00015 0.00006 -0.00008 2.09608 A58 2.09691 -0.00001 -0.00021 0.00029 0.00008 2.09699 A59 2.09011 0.00010 0.00036 -0.00036 0.00000 2.09011 A60 2.09227 -0.00006 -0.00027 0.00029 0.00002 2.09229 A61 2.09353 0.00007 0.00033 -0.00033 0.00001 2.09354 A62 2.09738 -0.00001 -0.00006 0.00004 -0.00003 2.09736 A63 2.11056 -0.00003 0.00003 -0.00008 -0.00004 2.11052 A64 2.08518 0.00007 0.00019 -0.00007 0.00013 2.08531 A65 2.08741 -0.00004 -0.00023 0.00015 -0.00008 2.08733 A66 2.10069 -0.00005 -0.00032 0.00043 0.00012 2.10081 A67 2.14907 0.00010 0.00041 -0.00051 -0.00010 2.14897 A68 2.03338 -0.00005 -0.00010 0.00008 -0.00002 2.03336 A69 2.09271 0.00002 0.00004 -0.00008 -0.00004 2.09267 A70 2.09112 -0.00005 0.00010 -0.00023 -0.00013 2.09099 A71 2.09935 0.00003 -0.00014 0.00031 0.00018 2.09953 A72 2.06395 0.00003 -0.00016 0.00021 0.00005 2.06400 A73 2.07132 -0.00000 0.00008 -0.00016 -0.00008 2.07124 A74 2.14791 -0.00003 0.00007 -0.00004 0.00003 2.14794 A75 2.05469 0.00003 -0.00009 0.00010 0.00002 2.05470 A76 2.10858 -0.00003 0.00023 -0.00030 -0.00007 2.10851 A77 2.11992 0.00000 -0.00015 0.00020 0.00005 2.11997 A78 2.08089 -0.00001 0.00004 -0.00008 -0.00005 2.08084 A79 2.11660 0.00000 -0.00018 0.00025 0.00007 2.11667 A80 2.08570 0.00001 0.00015 -0.00017 -0.00002 2.08568 A81 2.08229 -0.00001 0.00008 -0.00018 -0.00009 2.08219 A82 2.04411 -0.00005 -0.00012 0.00014 0.00003 2.04414 A83 2.15679 0.00005 0.00003 0.00003 0.00007 2.15686 A84 3.13875 0.00025 0.00205 0.00267 0.00472 3.14347 A85 3.14086 0.00008 -0.00043 0.00368 0.00325 3.14411 D1 -0.00342 0.00015 0.00017 0.00480 0.00498 0.00156 D2 3.11754 0.00004 -0.00206 0.00277 0.00070 3.11824 D3 0.00911 -0.00011 0.00024 -0.00439 -0.00414 0.00496 D4 -3.11405 -0.00005 0.00003 -0.00212 -0.00209 -3.11614 D5 1.31862 0.00021 0.00332 -0.00174 0.00158 1.32020 D6 -0.77148 0.00007 0.00233 -0.00192 0.00041 -0.77108 D7 -2.87551 -0.00011 0.00212 -0.00147 0.00065 -2.87486 D8 -0.00295 -0.00003 0.00001 -0.00080 -0.00080 -0.00375 D9 -3.14080 -0.00002 -0.00026 0.00043 0.00017 -3.14064 D10 0.00322 -0.00000 -0.00020 0.00045 0.00025 0.00346 D11 -3.12621 -0.00002 0.00063 -0.00098 -0.00035 -3.12656 D12 3.14066 -0.00002 0.00009 -0.00091 -0.00082 3.13984 D13 0.01123 -0.00003 0.00092 -0.00234 -0.00142 0.00982 D14 -1.62451 -0.00010 -0.00006 -0.00003 -0.00009 -1.62460 D15 2.50332 0.00004 -0.00036 0.00179 0.00142 2.50475 D16 0.47484 0.00003 -0.00005 0.00136 0.00131 0.47614 D17 1.52167 -0.00008 -0.00039 0.00148 0.00109 1.52276 D18 -0.63369 0.00006 -0.00069 0.00330 0.00261 -0.63108 D19 -2.66217 0.00005 -0.00038 0.00287 0.00249 -2.65969 D20 0.00184 0.00005 0.00019 0.00092 0.00111 0.00295 D21 3.13743 -0.00002 -0.00006 -0.00014 -0.00020 3.13723 D22 0.00001 -0.00005 -0.00031 -0.00066 -0.00097 -0.00097 D23 -3.13547 0.00002 -0.00006 0.00042 0.00036 -3.13511 D24 -0.00194 0.00003 0.00030 0.00010 0.00040 -0.00154 D25 3.12703 0.00004 -0.00057 0.00158 0.00101 3.12804 D26 -0.00328 -0.00014 -0.00054 -0.00385 -0.00438 -0.00766 D27 -3.12384 -0.00002 0.00176 -0.00178 -0.00002 -3.12386 D28 0.01065 0.00005 0.00074 0.00036 0.00110 0.01175 D29 3.13740 0.00005 0.00030 0.00145 0.00175 3.13915 D30 0.94348 -0.00001 0.00138 0.00706 0.00843 0.95191 D31 3.04909 0.00019 0.00289 0.00678 0.00967 3.05875 D32 -1.10948 0.00028 0.00286 0.00634 0.00920 -1.10028 D33 3.07826 -0.00016 0.00145 0.00535 0.00680 3.08506 D34 -1.09932 0.00003 0.00296 0.00507 0.00803 -1.09129 D35 1.02530 0.00013 0.00292 0.00464 0.00756 1.03287 D36 -1.12531 -0.00016 0.00133 0.00555 0.00688 -1.11843 D37 0.98030 0.00004 0.00284 0.00527 0.00811 0.98841 D38 3.10492 0.00013 0.00281 0.00484 0.00765 3.11256 D39 -1.10008 0.00017 0.00471 0.00063 0.00534 -1.09474 D40 1.04564 0.00027 0.00655 0.00013 0.00668 1.05232 D41 3.09999 0.00027 0.00577 0.00085 0.00663 3.10661 D42 3.08486 -0.00017 0.00379 0.00013 0.00392 3.08878 D43 -1.05260 -0.00006 0.00563 -0.00036 0.00526 -1.04734 D44 1.00174 -0.00007 0.00485 0.00036 0.00521 1.00695 D45 0.96441 0.00005 0.00428 0.00055 0.00482 0.96923 D46 3.11013 0.00015 0.00611 0.00005 0.00616 3.11629 D47 -1.11871 0.00015 0.00533 0.00078 0.00611 -1.11260 D48 -0.02127 0.00009 0.00779 -0.00208 0.00571 -0.01556 D49 3.13044 0.00013 0.00856 -0.00257 0.00600 3.13643 D50 2.05899 0.00012 0.00702 -0.00122 0.00580 2.06478 D51 -1.07250 0.00016 0.00779 -0.00171 0.00609 -1.06641 D52 -2.11982 0.00004 0.00699 -0.00142 0.00558 -2.11424 D53 1.03189 0.00008 0.00777 -0.00190 0.00587 1.03775 D54 1.03259 0.00026 0.00214 -0.00130 0.00084 1.03343 D55 3.12487 0.00025 0.00210 -0.00131 0.00079 3.12566 D56 -1.07526 0.00026 0.00176 -0.00073 0.00103 -1.07423 D57 -1.12481 -0.00029 -0.00052 -0.00097 -0.00149 -1.12630 D58 0.96747 -0.00030 -0.00056 -0.00099 -0.00154 0.96593 D59 3.05053 -0.00028 -0.00090 -0.00040 -0.00130 3.04923 D60 3.10716 0.00003 0.00127 -0.00181 -0.00054 3.10663 D61 -1.08374 0.00002 0.00123 -0.00183 -0.00059 -1.08433 D62 0.99932 0.00003 0.00089 -0.00124 -0.00034 0.99897 D63 2.33922 0.00008 0.00174 -0.00431 -0.00257 2.33665 D64 -0.82523 -0.00005 -0.00076 -0.00656 -0.00732 -0.83255 D65 -1.77013 0.00003 0.00343 -0.00496 -0.00153 -1.77166 D66 1.34861 -0.00009 0.00093 -0.00721 -0.00628 1.34233 D67 0.28751 -0.00004 0.00198 -0.00444 -0.00246 0.28505 D68 -2.87694 -0.00016 -0.00052 -0.00669 -0.00721 -2.88414 D69 -0.01299 0.00006 -0.00059 0.00327 0.00268 -0.01031 D70 -3.13860 0.00006 -0.00012 0.00210 0.00199 -3.13661 D71 3.10815 -0.00001 -0.00036 0.00076 0.00040 3.10855 D72 -0.01745 -0.00001 0.00012 -0.00041 -0.00029 -0.01775 D73 2.86790 0.00005 -0.00046 0.00318 0.00272 2.87063 D74 -0.27644 0.00005 -0.00050 0.00330 0.00280 -0.27364 D75 -0.29053 0.00005 -0.00097 0.00442 0.00345 -0.28708 D76 2.84831 0.00005 -0.00101 0.00454 0.00353 2.85184 D77 3.12912 0.00000 0.00005 0.00009 0.00013 3.12926 D78 -0.02845 0.00001 0.00029 -0.00003 0.00026 -0.02818 D79 -0.00976 0.00000 0.00009 -0.00003 0.00006 -0.00970 D80 3.11585 0.00001 0.00033 -0.00015 0.00019 3.11604 D81 -3.13107 -0.00001 -0.00007 -0.00011 -0.00019 -3.13125 D82 0.00224 -0.00001 -0.00024 0.00010 -0.00014 0.00211 D83 0.00785 -0.00001 -0.00011 0.00000 -0.00011 0.00773 D84 3.14116 -0.00001 -0.00028 0.00022 -0.00006 3.14109 D85 0.00547 0.00000 0.00002 0.00004 0.00006 0.00553 D86 3.13828 0.00001 0.00010 -0.00003 0.00007 3.13834 D87 -3.12038 -0.00001 -0.00022 0.00015 -0.00007 -3.12045 D88 0.01243 -0.00000 -0.00014 0.00008 -0.00006 0.01236 D89 3.13955 -0.00000 -0.00008 0.00004 -0.00004 3.13951 D90 0.00090 -0.00001 -0.00011 -0.00002 -0.00013 0.00077 D91 0.00672 -0.00000 -0.00015 0.00011 -0.00005 0.00667 D92 -3.13193 -0.00001 -0.00019 0.00005 -0.00013 -3.13206 D93 -3.14143 -0.00000 0.00006 -0.00007 -0.00001 -3.14144 D94 0.00296 0.00000 0.00021 -0.00023 -0.00002 0.00294 D95 -0.00279 0.00000 0.00009 -0.00001 0.00008 -0.00271 D96 -3.14158 0.00001 0.00024 -0.00018 0.00006 -3.14151 D97 -0.00167 0.00000 0.00003 0.00002 0.00004 -0.00162 D98 -3.13497 0.00000 0.00019 -0.00020 -0.00001 -3.13498 D99 3.13712 -0.00000 -0.00013 0.00018 0.00006 3.13717 D100 0.00382 -0.00000 0.00004 -0.00003 0.00001 0.00382 D101 -3.13267 0.00001 0.00032 -0.00035 -0.00003 -3.13270 D102 0.01125 0.00003 0.00095 -0.00092 0.00003 0.01128 D103 -0.00054 -0.00003 -0.00040 0.00010 -0.00030 -0.00084 D104 -3.13981 -0.00001 0.00022 -0.00047 -0.00024 -3.14005 D105 -0.00771 0.00004 0.00073 -0.00054 0.00018 -0.00753 D106 3.13420 -0.00002 -0.00044 0.00038 -0.00006 3.13414 D107 -3.13956 0.00008 0.00147 -0.00102 0.00046 -3.13910 D108 0.00236 0.00002 0.00031 -0.00009 0.00022 0.00258 D109 3.14054 0.00001 0.00013 -0.00005 0.00007 3.14061 D110 -0.00140 0.00002 0.00015 0.00012 0.00027 -0.00113 D111 -0.00339 -0.00001 -0.00050 0.00052 0.00002 -0.00338 D112 3.13786 0.00000 -0.00048 0.00069 0.00021 3.13807 D113 -3.14038 0.00001 0.00025 -0.00018 0.00007 -3.14030 D114 0.00101 0.00000 -0.00003 0.00016 0.00013 0.00115 D115 0.00156 0.00000 0.00023 -0.00035 -0.00012 0.00144 D116 -3.14023 -0.00001 -0.00005 -0.00001 -0.00006 -3.14029 D117 0.00021 -0.00001 -0.00032 0.00035 0.00003 0.00024 D118 -3.14091 -0.00002 -0.00056 0.00058 0.00003 -3.14089 D119 -3.14117 -0.00000 -0.00005 0.00001 -0.00004 -3.14121 D120 0.00089 -0.00001 -0.00028 0.00024 -0.00004 0.00085 D121 3.13968 -0.00006 -0.00108 0.00077 -0.00032 3.13936 D122 -0.00223 0.00000 0.00005 -0.00014 -0.00008 -0.00231 D123 -0.00237 -0.00005 -0.00085 0.00054 -0.00032 -0.00269 D124 3.13891 0.00001 0.00028 -0.00037 -0.00008 3.13883 Item Value Threshold Converged? Maximum Force 0.000732 0.000450 NO RMS Force 0.000161 0.000300 YES Maximum Displacement 0.068906 0.001800 NO RMS Displacement 0.012941 0.001200 NO Predicted change in Energy=-1.621398D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.946007 8.038735 6.747238 2 9 0 -1.994710 10.803299 2.727659 3 9 0 2.432965 9.291998 -0.050070 4 8 0 1.109443 8.451606 4.492594 5 7 0 1.103270 11.291864 5.067248 6 7 0 2.108524 11.106154 5.965235 7 7 0 2.628079 12.781538 4.540436 8 7 0 -0.482099 7.371676 6.513550 9 7 0 3.736572 4.060834 11.959972 10 6 0 2.995454 12.018110 5.606734 11 6 0 1.434923 12.296352 4.231211 12 6 0 -0.102844 10.475444 5.103438 13 6 0 -0.041892 9.217619 4.179219 14 6 0 -1.344943 8.360793 4.400092 15 6 0 -1.404522 7.132360 3.469129 16 6 0 -1.456986 7.912076 5.838367 17 6 0 -2.159057 7.314498 8.100223 18 6 0 -0.851102 7.030453 7.803439 19 6 0 2.963599 4.565745 11.262930 20 6 0 0.132218 6.404366 8.704087 21 6 0 -0.089379 6.338966 10.089796 22 6 0 0.832046 5.735971 10.931420 23 6 0 2.009348 5.186123 10.399769 24 6 0 2.246347 5.251393 9.018749 25 6 0 1.315853 5.855362 8.185609 26 6 0 0.087466 9.641048 2.711855 27 6 0 1.211841 9.272242 1.965899 28 6 0 1.323664 9.668791 0.644608 29 6 0 0.362567 10.427869 0.000099 30 6 0 -0.762596 10.803425 0.729270 31 6 0 -0.873908 10.408573 2.051618 32 1 0 3.930289 12.140449 6.132700 33 1 0 0.791405 12.641833 3.437544 34 1 0 0.924883 7.979066 5.327121 35 1 0 -2.201042 9.000649 4.181994 36 1 0 -2.703702 7.127117 9.011580 37 1 0 -0.981820 6.774773 10.520956 38 1 0 0.649615 5.695461 11.997792 39 1 0 3.153220 4.828302 8.605314 40 1 0 1.500383 5.897681 7.120641 41 1 0 1.988289 8.676892 2.423729 42 1 0 0.486959 10.716700 -1.035309 43 1 0 -1.549912 11.396556 0.282007 44 1 0 -0.951012 11.104474 4.836816 45 1 0 -0.224161 10.157134 6.137153 46 1 0 -0.544691 6.480182 3.629136 47 1 0 -2.313030 6.560154 3.666773 48 1 0 -1.419169 7.440303 2.422587 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.970392 0.000000 3 F 8.758276 5.440966 0.000000 4 O 4.658386 4.275654 4.805597 0.000000 5 N 5.459107 3.912780 5.652831 2.897815 0.000000 6 N 5.963964 5.235470 6.291289 3.195850 1.360663 7 N 7.644252 5.345069 5.769550 4.588775 2.195838 8 N 2.563283 5.328883 7.434133 2.789896 4.469123 9 N 9.362327 12.788434 13.164558 9.052206 10.331105 10 C 7.241349 5.887832 6.304563 4.185486 2.097341 11 C 6.606833 4.031409 5.324622 3.867342 1.348314 12 C 4.089401 3.054664 5.864257 2.436943 1.456901 13 C 4.051960 2.904290 4.900748 1.417940 2.530312 14 C 2.859409 3.030687 5.911318 2.457807 3.876857 15 C 3.734125 3.791292 5.636941 3.017931 5.113166 16 C 1.749078 4.280750 7.190938 2.947669 4.309582 17 C 1.724638 6.408056 9.561613 4.999109 5.971695 18 C 2.553590 6.426955 8.807797 4.101842 5.428253 19 C 8.208324 11.676590 12.272041 8.023420 9.332094 20 C 3.996985 7.719593 9.500900 4.783600 6.169049 21 C 4.714046 8.818254 10.858153 6.101565 7.153991 22 C 6.089646 10.048386 11.653386 6.993576 8.082699 23 C 6.784831 10.317288 11.235515 6.809400 8.157011 24 C 6.315820 9.401491 9.929995 5.658622 7.308096 25 C 4.999948 8.076579 8.993599 4.519010 6.270958 26 C 5.296572 2.384645 3.640252 2.372812 3.050398 27 C 6.455265 3.634058 2.357046 2.658593 3.702570 28 C 7.624255 4.078948 1.362020 4.041587 4.716215 29 C 7.885336 3.624540 2.362047 4.964469 5.193373 30 C 6.973287 2.347693 3.619861 4.816450 4.747429 31 C 5.653192 1.367127 4.074216 3.704290 3.712608 32 H 8.030266 6.963324 6.970100 4.924905 3.138045 33 H 6.790496 3.412709 5.106816 4.332699 2.139068 34 H 4.123601 4.822605 5.736923 0.976623 3.327760 35 H 2.839142 2.325341 6.282458 3.370049 4.117258 36 H 2.452959 7.314688 10.638870 6.059339 6.884469 37 H 4.438083 8.831220 11.390512 6.597447 7.382049 38 H 6.781427 10.909529 12.699071 8.008482 8.919528 39 H 7.138620 9.836086 9.765194 5.849771 7.648388 40 H 4.949134 7.455136 7.988128 3.685377 5.785441 41 H 6.591453 4.525291 2.587619 2.259054 3.822241 42 H 8.917668 4.508449 2.605266 6.006317 6.160508 43 H 7.417767 2.555585 4.516940 5.785667 5.472556 44 H 4.126557 2.372458 6.214340 3.376636 2.075641 45 H 3.502608 3.895769 6.788999 2.718806 2.048019 46 H 4.232962 4.648070 5.505388 2.714448 5.285472 47 H 3.475072 4.357469 6.618335 3.996609 6.001792 48 H 4.625144 3.425502 4.937787 3.420751 5.309562 6 7 8 9 10 6 N 0.000000 7 N 2.259846 0.000000 8 N 4.578024 6.544692 0.000000 9 N 9.392761 11.503433 7.643454 0.000000 10 C 1.321678 1.361903 5.874099 10.209365 0.000000 11 C 2.208427 1.324630 5.756430 11.526279 2.098747 12 C 2.455736 3.618423 3.430106 10.143983 3.497510 13 C 3.373530 4.467744 3.008387 10.070221 4.371043 14 C 4.681144 5.945384 2.487882 10.072896 5.802672 15 C 5.862002 7.023018 3.190083 10.390358 6.913732 16 C 4.788642 6.487221 1.303191 8.903885 6.061138 17 C 6.094840 8.091803 2.309326 7.761600 7.410157 18 C 5.361876 7.471738 1.384345 6.866015 6.670699 19 C 8.460123 10.620912 6.504052 1.156845 9.355817 20 C 5.789119 8.014589 2.472150 5.392986 7.021811 21 C 6.675991 8.926741 3.743027 4.829633 7.865539 22 C 7.425043 9.680415 4.890817 3.507175 8.514569 23 C 7.397411 9.612749 5.107510 2.585307 8.403668 24 C 6.604632 8.769498 4.268026 3.505566 7.615212 25 C 5.755798 7.936066 2.885762 4.829703 6.888477 26 C 4.100694 4.434084 4.464004 11.400984 4.742061 27 C 4.490207 4.577022 5.211786 11.550522 4.896605 28 C 5.566964 5.154432 6.556066 12.857246 5.739065 29 C 6.252302 5.593475 7.244227 13.962866 6.394944 30 C 5.979156 5.471252 6.731528 13.850405 6.275991 31 C 4.969700 4.908063 5.411571 12.638268 5.495582 32 H 2.101580 2.154542 6.508104 9.963675 1.079594 33 H 3.237643 2.146918 6.233633 12.447463 3.154718 34 H 3.403950 5.155918 1.938075 8.200784 4.547453 35 H 5.117173 6.143616 3.323322 10.961477 6.175640 36 H 6.947696 8.966131 3.351937 7.718305 8.245918 37 H 7.004690 9.212992 4.082318 5.630227 8.213457 38 H 8.233818 10.475637 5.845288 3.493242 9.291097 39 H 6.890053 8.947233 4.905076 3.490421 7.791643 40 H 5.369636 7.437516 2.543906 5.638588 6.479722 41 H 4.296281 4.662392 4.953084 10.737990 4.723308 42 H 7.196441 6.319563 8.313455 14.957870 7.218237 43 H 6.765173 6.124377 7.494799 14.769381 7.028471 44 H 3.260995 3.963619 4.118871 11.060093 4.123360 45 H 2.524206 4.191930 2.822585 9.314371 3.756394 46 H 5.822071 7.113650 3.019688 9.673949 6.863830 47 H 6.745307 7.992713 3.480662 10.565105 7.857017 48 H 6.199470 7.028107 4.197473 11.356240 7.112243 11 12 13 14 15 11 C 0.000000 12 C 2.537955 0.000000 13 C 3.415008 1.562056 0.000000 14 C 4.821287 2.551324 1.575081 0.000000 15 C 5.942225 3.942276 2.590230 1.542495 0.000000 16 C 5.492537 2.990765 2.541596 1.510806 2.494793 17 C 7.259808 4.816669 4.845465 3.930455 4.695692 18 C 6.761392 4.440479 4.309698 3.687337 4.370687 19 C 10.561449 9.070113 8.991767 8.947875 9.295769 20 C 7.511269 5.440000 5.330961 4.953179 5.504210 21 C 8.493348 6.478764 6.574483 6.167410 6.796491 22 C 9.396535 7.569808 7.647083 7.367986 7.914412 23 C 9.430612 7.777493 7.691281 7.571389 7.967190 24 C 8.556306 6.938232 6.662436 6.625536 6.903996 25 C 7.558955 5.732158 5.403648 5.261859 5.592526 26 C 3.342862 2.540099 1.532703 2.557536 3.015461 27 C 3.785056 3.608357 2.544329 3.645981 3.699209 28 C 4.447491 4.750450 3.815989 4.789153 4.674869 29 C 4.747998 5.124738 4.369592 5.152508 5.100702 30 C 4.395625 4.435785 3.864756 4.447529 4.625540 31 C 3.693919 3.148431 2.576297 3.151287 3.608942 32 H 3.141149 4.483056 5.304455 6.716830 7.786897 33 H 1.078601 2.875435 3.601348 4.880347 5.931053 34 H 4.483316 2.708904 1.945854 2.481372 3.097607 35 H 4.907579 2.725163 2.170026 1.090820 2.152469 36 H 8.167077 5.766223 5.899759 4.963265 5.692685 37 H 8.711451 6.619446 6.860656 6.333427 7.073529 38 H 10.222928 8.422978 8.603132 8.295017 8.889446 39 H 8.823667 7.399682 7.004653 7.099004 7.243071 40 H 7.021117 5.253128 4.696016 4.643726 4.826639 41 H 4.083344 3.845578 2.737839 3.887977 3.871641 42 H 5.579442 6.171733 5.451442 6.200787 6.059304 43 H 5.031410 5.117485 4.712765 5.120205 5.325623 44 H 2.734962 1.089107 2.195257 2.806010 4.225391 45 H 3.310805 1.088396 2.179316 2.738681 4.202483 46 H 6.173265 4.281461 2.837069 2.184370 1.090984 47 H 6.875297 4.720002 3.533099 2.171923 1.091728 48 H 5.915926 4.258140 2.853331 2.182507 1.091006 16 17 18 19 20 16 C 0.000000 17 C 2.442539 0.000000 18 C 2.237379 1.370952 0.000000 19 C 7.756635 6.618154 5.709186 0.000000 20 C 3.607091 2.538293 1.473115 4.236145 0.000000 21 C 4.734941 3.032100 2.507150 3.720381 1.404839 22 C 5.992853 4.410683 3.780600 2.454149 2.428482 23 C 6.344500 5.214738 4.280731 1.428464 2.807681 24 C 5.559563 4.950523 3.773092 2.453754 2.428559 25 C 4.174716 3.769797 2.494511 3.721301 1.404000 26 C 3.892267 6.284441 5.798305 10.351411 6.810649 27 C 4.895783 7.268125 6.584696 10.566672 7.402261 28 C 6.147617 8.559102 7.933429 11.894504 8.776743 29 C 6.612516 9.036796 8.596950 12.960757 9.591717 30 C 5.911425 8.273673 8.017919 12.796530 9.151509 31 C 4.572958 6.914516 6.670507 11.563450 7.829515 32 H 6.854816 8.015053 7.194799 9.199451 7.344387 33 H 5.761060 7.669830 7.297017 11.453309 8.190054 34 H 2.437039 4.200289 3.191573 7.144295 3.809448 35 H 2.117116 4.265839 4.338073 9.822502 5.712627 36 H 3.498535 1.078111 2.213837 6.614189 2.942680 37 H 4.842095 2.745385 2.732647 4.582211 2.163169 38 H 6.876748 5.069612 4.650478 2.677836 3.408628 39 H 6.198359 5.886983 4.639727 2.677278 3.408839 40 H 3.801058 4.044558 2.697937 4.590600 2.153115 41 H 4.910663 7.160948 6.301919 9.797154 6.931974 42 H 7.674129 10.101204 9.669659 13.971925 10.657293 43 H 6.559221 8.840744 8.724858 13.697169 9.933929 44 H 3.383861 5.145202 5.040682 9.968655 6.182247 45 H 2.578646 3.959551 3.598013 8.227943 4.560638 46 H 2.786270 4.826269 4.221551 8.616726 5.120456 47 H 2.697466 4.499802 4.412530 9.461611 5.601610 48 H 3.448413 5.727024 5.426255 10.277324 6.552648 21 22 23 24 25 21 C 0.000000 22 C 1.385987 0.000000 23 C 2.414495 1.403932 0.000000 24 C 2.790264 2.427627 1.402728 0.000000 25 C 2.415466 2.790663 2.414813 1.387343 0.000000 26 C 8.085111 9.130458 9.090875 7.981651 6.767742 27 C 8.734699 9.645208 9.405454 8.184139 7.097231 28 C 10.114148 11.023941 10.757679 9.512675 8.450385 29 C 10.896117 11.904962 11.761843 10.567904 9.424392 30 C 10.392500 11.502428 11.521993 10.420857 9.186962 31 C 9.043754 10.178132 10.260545 9.212677 7.946863 32 H 8.091572 8.581618 8.382156 7.656633 7.109995 33 H 9.206213 10.190720 10.273440 9.374717 8.299118 34 H 5.138261 6.037240 5.891380 4.776462 3.582448 35 H 6.815115 8.087799 8.422513 7.565077 6.187917 36 H 2.935713 4.257063 5.282742 5.293522 4.296093 37 H 1.082718 2.130188 3.389038 3.872774 3.402714 38 H 2.144915 1.082623 2.159161 3.409025 3.873265 39 H 3.873015 3.409176 2.157904 1.082753 2.146374 40 H 3.396756 3.872320 3.393824 2.139384 1.081665 41 H 8.279564 9.075611 8.706499 7.436056 6.450772 42 H 11.969322 12.966471 12.793200 11.577958 10.456816 43 H 11.131267 12.293330 12.393826 11.336017 10.068981 44 H 7.144667 8.315306 8.645059 7.872117 6.626180 45 H 5.497268 6.606607 6.918773 6.202685 5.007301 46 H 6.478223 7.468106 7.351134 6.192556 4.961196 47 H 6.800644 7.959012 8.118137 7.151533 5.838270 48 H 7.859222 8.965096 8.970590 7.857270 6.573036 26 27 28 29 30 26 C 0.000000 27 C 1.398816 0.000000 28 C 2.408831 1.384040 0.000000 29 C 2.836969 2.433333 1.383943 0.000000 30 C 2.450382 2.787862 2.376351 1.392382 0.000000 31 C 1.396155 2.376750 2.712245 2.395407 1.384522 32 H 5.719832 5.742717 6.559172 7.298655 7.280650 33 H 3.166523 3.700898 4.113729 4.111152 3.623454 34 H 3.209839 3.612819 4.994009 5.889822 5.653744 35 H 2.794403 4.078310 5.038161 5.108552 4.152160 36 H 7.334644 8.341143 9.627358 10.074908 9.267135 37 H 8.386952 9.178154 10.546699 11.217885 10.590336 38 H 10.105063 10.665287 12.047261 12.900494 12.452519 39 H 8.203305 8.221885 9.494759 10.639202 10.633333 40 H 5.953698 6.167843 7.496100 8.515830 8.368813 41 H 2.150754 1.080242 2.142630 3.403363 3.867907 42 H 3.918911 3.408689 2.149490 1.082112 2.163943 43 H 3.415696 3.869816 3.372549 2.162268 1.082458 44 H 2.781278 4.034497 4.980958 5.057383 4.122871 45 H 3.477948 4.499388 5.727329 6.170979 5.472916 46 H 3.351432 3.694233 4.750304 5.438498 5.210291 47 H 4.020715 4.761628 5.658856 5.963434 5.388703 48 H 2.682704 3.238330 3.956072 4.238937 3.822173 31 32 33 34 35 31 C 0.000000 32 H 6.537196 0.000000 33 H 3.111513 4.167474 0.000000 34 H 4.457250 5.196012 5.032864 0.000000 35 H 2.877854 7.159387 4.771496 3.482292 0.000000 36 H 7.909310 8.799505 8.584740 5.240962 5.204584 37 H 9.216607 8.495652 9.367041 5.662311 6.828138 38 H 11.111298 9.311284 11.024974 7.056095 8.951939 39 H 9.503058 7.757909 9.661019 5.063531 8.101997 40 H 7.188908 6.771457 7.716958 2.807148 5.653725 41 H 3.365911 5.433604 4.263932 3.169776 4.554867 42 H 3.387627 8.078610 4.879062 6.940240 6.114772 43 H 2.136496 8.050875 4.121880 6.577008 4.623229 44 H 2.871855 5.155546 2.712463 3.677983 2.533268 45 H 4.144513 4.603587 3.806966 2.592381 3.011339 46 H 4.246081 7.637532 6.307757 2.699898 3.066252 47 H 4.414762 8.729233 6.832048 3.905655 2.496799 48 H 3.040651 8.029509 5.742186 3.771095 2.478209 36 37 38 39 40 36 H 0.000000 37 H 2.316730 0.000000 38 H 4.712943 2.451028 0.000000 39 H 6.305009 4.955501 4.304523 0.000000 40 H 4.770900 4.300321 4.954927 2.465704 0.000000 41 H 8.235069 8.832027 10.116505 7.374327 5.479329 42 H 11.135772 12.298105 13.967857 11.607058 9.527303 43 H 9.785949 11.248098 13.213631 11.599088 9.290256 44 H 6.026603 7.145398 9.115866 8.392653 6.191598 45 H 4.857104 5.588573 7.417352 6.774583 4.699388 46 H 5.835285 6.911950 8.489791 6.416042 4.088061 47 H 5.388973 6.985557 8.884303 7.567588 5.187503 48 H 6.720338 8.137431 9.950321 8.121293 5.742401 41 42 43 44 45 41 H 0.000000 42 H 4.287162 0.000000 43 H 4.949991 2.519200 0.000000 44 H 4.511722 6.058051 4.603290 0.000000 45 H 4.568979 7.229317 6.129969 1.765401 0.000000 46 H 3.562938 6.385095 6.031955 4.796630 4.462383 47 H 4.952482 6.872146 5.952292 4.886198 4.837811 48 H 3.624903 5.130804 4.500125 4.412915 4.754705 46 47 48 46 H 0.000000 47 H 1.770546 0.000000 48 H 1.772654 1.766818 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2254458 0.0707435 0.0649270 Standard basis: 6-311++G(d,p) (5D, 7F) 809 basis functions, 1283 primitive gaussians, 840 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.2330557029 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.02D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.37D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-94581.chk" B after Tr= -0.010134 0.001474 -0.001217 Rot= 1.000000 -0.000016 -0.000082 0.000240 Ang= -0.03 deg. ExpMin= 3.60D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 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= 41181075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1508. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2431 623. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1508. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 1406 620. Error on total polarization charges = 0.02237 SCF Done: E(RB3LYP) = -1795.82721225 A.U. after 11 cycles NFock= 11 Conv=0.71D-08 -V/T= 2.0034 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000104920 0.000137962 0.000109517 2 9 -0.000012025 0.000043452 -0.000013237 3 9 -0.000086602 0.000031586 0.000053475 4 8 -0.000062947 -0.000031395 0.000025645 5 7 -0.000026054 -0.000153814 0.000006177 6 7 0.000028731 0.000061233 -0.000135582 7 7 -0.000068654 -0.000094887 0.000023293 8 7 0.000121125 -0.000000351 -0.000006516 9 7 0.000027901 0.000053594 0.000110401 10 6 0.000161840 0.000051284 0.000113913 11 6 -0.000018614 0.000152921 -0.000045346 12 6 0.000006095 0.000181085 0.000060346 13 6 0.000127237 -0.000105012 0.000119218 14 6 -0.000099545 -0.000076218 -0.000006210 15 6 0.000022849 0.000018637 -0.000033214 16 6 -0.000143483 -0.000080462 -0.000016655 17 6 -0.000053467 -0.000114615 0.000025050 18 6 -0.000043901 0.000116615 -0.000028589 19 6 -0.000067676 -0.000098535 -0.000252929 20 6 -0.000046990 0.000040758 -0.000004946 21 6 -0.000031305 -0.000030147 0.000129254 22 6 -0.000131329 0.000080513 0.000055939 23 6 0.000038209 0.000044899 0.000052163 24 6 0.000060374 -0.000009043 -0.000081392 25 6 0.000138781 -0.000043746 -0.000025237 26 6 0.000077819 0.000044299 -0.000002641 27 6 -0.000048778 0.000004710 0.000031594 28 6 0.000156304 -0.000056338 -0.000123422 29 6 -0.000099203 0.000040807 0.000079771 30 6 0.000001292 0.000016178 -0.000021432 31 6 0.000013025 -0.000062384 -0.000097683 32 1 0.000001850 -0.000005047 0.000010164 33 1 -0.000005276 -0.000036066 0.000018066 34 1 -0.000028195 0.000044795 -0.000094882 35 1 0.000016119 -0.000120208 0.000026706 36 1 -0.000022460 -0.000000578 -0.000001554 37 1 0.000016135 -0.000044822 0.000026639 38 1 -0.000039987 0.000016077 0.000009273 39 1 0.000014364 -0.000002323 -0.000041407 40 1 0.000023443 -0.000021292 0.000016095 41 1 -0.000009397 -0.000004237 0.000005049 42 1 0.000005847 -0.000000882 -0.000011652 43 1 0.000007057 -0.000001485 -0.000003657 44 1 0.000013879 -0.000065641 0.000020729 45 1 -0.000061854 0.000030048 -0.000051557 46 1 -0.000004309 0.000003149 0.000007625 47 1 0.000028427 0.000037592 -0.000001331 48 1 -0.000001572 0.000007331 -0.000035031 ------------------------------------------------------------------- Cartesian Forces: Max 0.000252929 RMS 0.000068881 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000182333 RMS 0.000045034 Search for a local minimum. Step number 7 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -1.56D-05 DEPred=-1.62D-05 R= 9.64D-01 TightC=F SS= 1.41D+00 RLast= 3.81D-02 DXNew= 7.1352D-01 1.1435D-01 Trust test= 9.64D-01 RLast= 3.81D-02 DXMaxT set to 4.24D-01 ITU= 1 0 1 0 -1 1 0 Eigenvalues --- 0.00229 0.00250 0.00399 0.00651 0.00751 Eigenvalues --- 0.00939 0.01069 0.01248 0.01460 0.01559 Eigenvalues --- 0.01667 0.01761 0.01768 0.01918 0.01973 Eigenvalues --- 0.02054 0.02058 0.02116 0.02122 0.02141 Eigenvalues --- 0.02157 0.02158 0.02161 0.02182 0.02188 Eigenvalues --- 0.02195 0.02199 0.02228 0.02236 0.02251 Eigenvalues --- 0.02268 0.02284 0.02300 0.02424 0.02436 Eigenvalues --- 0.02490 0.02755 0.02976 0.04331 0.04462 Eigenvalues --- 0.04976 0.05366 0.05432 0.05467 0.05589 Eigenvalues --- 0.05946 0.06773 0.07992 0.09697 0.12817 Eigenvalues --- 0.15652 0.15903 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16016 0.16091 0.16316 0.17784 Eigenvalues --- 0.18103 0.19245 0.20638 0.21885 0.22014 Eigenvalues --- 0.22366 0.22814 0.23102 0.23586 0.23705 Eigenvalues --- 0.24077 0.24105 0.24590 0.24924 0.24990 Eigenvalues --- 0.24999 0.25000 0.25049 0.25271 0.25583 Eigenvalues --- 0.26534 0.26979 0.28318 0.28774 0.29308 Eigenvalues --- 0.29530 0.31577 0.32465 0.34575 0.34672 Eigenvalues --- 0.34748 0.34802 0.34955 0.35082 0.35331 Eigenvalues --- 0.35590 0.35636 0.35646 0.35676 0.35724 Eigenvalues --- 0.35780 0.35921 0.36130 0.36154 0.36245 Eigenvalues --- 0.37246 0.37424 0.40971 0.41467 0.42088 Eigenvalues --- 0.42174 0.42764 0.43246 0.45168 0.45794 Eigenvalues --- 0.46276 0.46419 0.46474 0.46798 0.46956 Eigenvalues --- 0.47844 0.48163 0.48219 0.49130 0.50645 Eigenvalues --- 0.51017 0.51618 0.53165 0.54039 0.58894 Eigenvalues --- 0.62650 0.64262 1.30352 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 1 RFO step: Lambda=-8.68526505D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.51130 -0.25991 0.05606 -0.11383 -0.06896 RFO-DIIS coefs: -0.09197 -0.03269 Iteration 1 RMS(Cart)= 0.00870948 RMS(Int)= 0.00001448 Iteration 2 RMS(Cart)= 0.00002946 RMS(Int)= 0.00000149 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000149 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30528 0.00001 -0.00084 0.00042 -0.00042 3.30486 R2 3.25909 -0.00004 0.00011 -0.00008 0.00002 3.25912 R3 2.58350 0.00002 0.00002 0.00012 0.00014 2.58364 R4 2.57384 -0.00011 0.00042 -0.00072 -0.00030 2.57355 R5 2.67952 -0.00010 0.00015 -0.00068 -0.00053 2.67899 R6 1.84555 -0.00010 0.00026 -0.00052 -0.00026 1.84529 R7 2.57128 0.00004 -0.00019 0.00025 0.00007 2.57135 R8 2.54794 0.00005 -0.00004 0.00019 0.00015 2.54810 R9 2.75314 0.00005 -0.00023 -0.00010 -0.00033 2.75281 R10 2.49761 0.00001 0.00011 0.00001 0.00012 2.49773 R11 2.57362 0.00001 -0.00021 0.00004 -0.00017 2.57345 R12 2.50319 0.00002 -0.00010 0.00002 -0.00008 2.50311 R13 2.46268 0.00004 0.00022 -0.00007 0.00016 2.46283 R14 2.61603 0.00003 -0.00011 0.00009 -0.00002 2.61601 R15 2.18612 0.00006 -0.00014 0.00002 -0.00012 2.18600 R16 2.04014 0.00001 -0.00001 0.00007 0.00006 2.04019 R17 2.03826 -0.00002 0.00010 -0.00004 0.00006 2.03832 R18 2.95186 0.00011 -0.00049 0.00062 0.00013 2.95199 R19 2.05811 -0.00005 0.00026 -0.00022 0.00004 2.05816 R20 2.05677 -0.00005 0.00025 -0.00018 0.00008 2.05685 R21 2.97647 0.00011 -0.00041 0.00043 0.00002 2.97649 R22 2.89639 0.00012 -0.00037 0.00064 0.00027 2.89666 R23 2.91489 -0.00002 0.00012 -0.00015 -0.00003 2.91486 R24 2.85501 0.00006 -0.00007 0.00024 0.00017 2.85518 R25 2.06135 -0.00009 0.00020 -0.00025 -0.00005 2.06130 R26 2.06166 -0.00000 0.00001 -0.00003 -0.00002 2.06165 R27 2.06307 -0.00004 0.00013 -0.00016 -0.00003 2.06304 R28 2.06170 0.00004 -0.00006 0.00016 0.00010 2.06180 R29 2.59072 0.00001 0.00010 -0.00001 0.00009 2.59081 R30 2.03733 0.00001 -0.00005 0.00005 0.00000 2.03734 R31 2.78378 0.00000 0.00001 -0.00001 -0.00000 2.78378 R32 2.69941 -0.00009 0.00032 -0.00025 0.00006 2.69947 R33 2.65476 0.00011 -0.00023 0.00027 0.00005 2.65481 R34 2.65318 0.00015 -0.00037 0.00042 0.00005 2.65322 R35 2.61914 -0.00010 0.00008 -0.00030 -0.00022 2.61892 R36 2.04604 -0.00002 0.00003 -0.00004 -0.00000 2.04604 R37 2.65305 0.00015 -0.00032 0.00044 0.00012 2.65316 R38 2.04586 0.00002 -0.00001 0.00008 0.00007 2.04593 R39 2.65077 0.00006 -0.00023 0.00015 -0.00008 2.65070 R40 2.62170 -0.00009 0.00017 -0.00028 -0.00011 2.62159 R41 2.04611 0.00003 -0.00004 0.00012 0.00009 2.04619 R42 2.04405 -0.00001 0.00002 -0.00004 -0.00002 2.04403 R43 2.64338 -0.00001 -0.00008 0.00000 -0.00008 2.64330 R44 2.63835 0.00007 0.00005 0.00014 0.00019 2.63854 R45 2.61546 0.00005 -0.00010 0.00023 0.00013 2.61558 R46 2.04136 -0.00000 -0.00001 -0.00002 -0.00003 2.04133 R47 2.61527 0.00004 -0.00024 0.00019 -0.00005 2.61522 R48 2.63122 -0.00007 0.00030 -0.00025 0.00005 2.63127 R49 2.04489 0.00001 -0.00008 0.00006 -0.00002 2.04487 R50 2.61637 -0.00002 -0.00007 -0.00005 -0.00012 2.61625 R51 2.04555 -0.00001 0.00004 -0.00001 0.00003 2.04558 A1 1.55958 0.00005 0.00006 0.00022 0.00028 1.55986 A2 1.87213 -0.00008 0.00058 -0.00082 -0.00024 1.87189 A3 1.90622 -0.00007 0.00034 -0.00074 -0.00040 1.90582 A4 2.11618 0.00009 0.00055 0.00038 0.00093 2.11711 A5 2.26077 -0.00002 -0.00089 0.00035 -0.00054 2.26023 A6 1.79527 0.00012 -0.00068 0.00134 0.00066 1.79593 A7 1.79305 0.00009 -0.00048 0.00110 0.00062 1.79367 A8 1.96661 -0.00005 0.00024 -0.00023 0.00001 1.96662 A9 2.00219 -0.00012 0.00073 -0.00149 -0.00077 2.00142 A10 2.12601 0.00005 -0.00042 0.00072 0.00030 2.12631 A11 2.15496 0.00007 -0.00030 0.00077 0.00047 2.15543 A12 1.92804 -0.00002 0.00010 -0.00022 -0.00012 1.92792 A13 2.15092 -0.00002 0.00049 -0.00040 0.00008 2.15101 A14 2.20416 0.00004 -0.00058 0.00062 0.00004 2.20420 A15 1.98694 0.00001 0.00047 -0.00015 0.00032 1.98726 A16 1.89123 0.00002 -0.00099 0.00055 -0.00044 1.89079 A17 1.85434 0.00003 0.00017 0.00054 0.00071 1.85505 A18 1.92903 -0.00001 -0.00013 -0.00042 -0.00055 1.92848 A19 1.90794 -0.00002 0.00002 0.00008 0.00009 1.90803 A20 1.89085 -0.00002 0.00049 -0.00059 -0.00010 1.89074 A21 1.91339 0.00003 -0.00019 0.00060 0.00042 1.91381 A22 1.92503 -0.00006 0.00089 -0.00109 -0.00020 1.92483 A23 1.86743 -0.00000 -0.00042 -0.00002 -0.00044 1.86699 A24 1.89947 0.00005 -0.00025 0.00067 0.00042 1.89989 A25 1.92547 -0.00003 0.00001 -0.00005 -0.00004 1.92543 A26 1.93302 0.00001 -0.00004 -0.00013 -0.00017 1.93286 A27 1.96119 -0.00010 0.00054 -0.00099 -0.00045 1.96073 A28 1.93523 -0.00000 0.00059 -0.00007 0.00052 1.93575 A29 1.87774 0.00007 -0.00078 0.00076 -0.00002 1.87772 A30 1.91258 0.00010 -0.00065 0.00080 0.00014 1.91272 A31 1.89248 -0.00002 0.00018 -0.00037 -0.00019 1.89229 A32 1.88216 -0.00004 0.00010 -0.00011 -0.00001 1.88215 A33 1.93598 -0.00001 -0.00021 -0.00017 -0.00037 1.93560 A34 1.91802 -0.00002 0.00026 -0.00011 0.00014 1.91817 A35 1.93337 0.00001 0.00011 0.00006 0.00017 1.93353 A36 1.89229 0.00001 -0.00010 0.00014 0.00004 1.89233 A37 1.89652 0.00000 -0.00018 0.00005 -0.00014 1.89638 A38 1.88644 0.00000 0.00012 0.00005 0.00017 1.88660 A39 1.97976 -0.00002 -0.00000 -0.00011 -0.00012 1.97964 A40 2.13685 0.00005 0.00072 -0.00000 0.00071 2.13756 A41 2.16628 -0.00003 -0.00071 0.00017 -0.00055 2.16573 A42 1.93105 -0.00006 0.00012 -0.00041 -0.00030 1.93075 A43 2.10091 0.00001 -0.00026 0.00022 -0.00005 2.10087 A44 2.25101 0.00005 0.00015 0.00025 0.00039 2.25140 A45 1.98772 0.00007 -0.00040 0.00052 0.00011 1.98783 A46 2.09036 -0.00004 0.00011 -0.00030 -0.00019 2.09017 A47 2.20501 -0.00003 0.00029 -0.00023 0.00006 2.20506 A48 2.11479 -0.00001 0.00015 -0.00006 0.00009 2.11488 A49 2.09804 -0.00003 0.00018 -0.00022 -0.00004 2.09800 A50 2.07035 0.00004 -0.00033 0.00028 -0.00005 2.07030 A51 2.11105 -0.00003 0.00020 -0.00019 0.00001 2.11106 A52 2.09911 0.00006 -0.00014 0.00039 0.00024 2.09935 A53 2.07292 -0.00003 -0.00006 -0.00018 -0.00024 2.07267 A54 2.09201 -0.00004 0.00026 -0.00018 0.00008 2.09209 A55 2.09714 -0.00003 0.00017 -0.00019 -0.00002 2.09712 A56 2.09400 0.00006 -0.00043 0.00038 -0.00005 2.09394 A57 2.09608 -0.00001 0.00022 -0.00009 0.00012 2.09620 A58 2.09699 -0.00008 0.00034 -0.00035 -0.00001 2.09698 A59 2.09011 0.00009 -0.00056 0.00045 -0.00011 2.09000 A60 2.09229 -0.00006 0.00040 -0.00032 0.00008 2.09237 A61 2.09354 0.00006 -0.00044 0.00038 -0.00006 2.09348 A62 2.09736 -0.00000 0.00004 -0.00006 -0.00002 2.09734 A63 2.11052 0.00000 0.00003 -0.00003 0.00000 2.11052 A64 2.08531 0.00003 -0.00012 0.00021 0.00009 2.08539 A65 2.08733 -0.00003 0.00009 -0.00017 -0.00008 2.08725 A66 2.10081 -0.00003 -0.00015 0.00008 -0.00007 2.10074 A67 2.14897 0.00008 -0.00011 0.00017 0.00006 2.14903 A68 2.03336 -0.00005 0.00025 -0.00023 0.00001 2.03337 A69 2.09267 0.00002 -0.00030 0.00023 -0.00007 2.09260 A70 2.09099 -0.00002 0.00004 -0.00025 -0.00021 2.09078 A71 2.09953 -0.00000 0.00026 0.00002 0.00028 2.09981 A72 2.06400 0.00002 -0.00015 0.00025 0.00010 2.06410 A73 2.07124 0.00002 -0.00022 0.00010 -0.00012 2.07113 A74 2.14794 -0.00003 0.00037 -0.00035 0.00002 2.14796 A75 2.05470 0.00003 -0.00020 0.00028 0.00007 2.05478 A76 2.10851 -0.00002 0.00014 -0.00033 -0.00019 2.10832 A77 2.11997 -0.00001 0.00006 0.00005 0.00012 2.12009 A78 2.08084 -0.00001 0.00004 -0.00013 -0.00009 2.08075 A79 2.11667 -0.00000 0.00007 0.00007 0.00015 2.11682 A80 2.08568 0.00001 -0.00012 0.00005 -0.00006 2.08561 A81 2.08219 0.00003 -0.00008 0.00009 0.00002 2.08221 A82 2.04414 -0.00006 0.00023 -0.00030 -0.00007 2.04406 A83 2.15686 0.00004 -0.00015 0.00021 0.00006 2.15691 A84 3.14347 -0.00018 0.00195 -0.01091 -0.00896 3.13451 A85 3.14411 -0.00013 0.00089 -0.00665 -0.00577 3.13835 D1 0.00156 -0.00009 0.00100 -0.00438 -0.00338 -0.00183 D2 3.11824 -0.00006 0.00006 -0.00173 -0.00167 3.11658 D3 0.00496 0.00009 -0.00101 0.00433 0.00332 0.00829 D4 -3.11614 0.00003 -0.00082 0.00182 0.00100 -3.11515 D5 1.32020 0.00003 0.00477 -0.00244 0.00233 1.32253 D6 -0.77108 -0.00001 0.00464 -0.00297 0.00167 -0.76940 D7 -2.87486 0.00002 0.00443 -0.00217 0.00226 -2.87260 D8 -0.00375 0.00001 -0.00029 0.00012 -0.00017 -0.00392 D9 -3.14064 0.00002 0.00154 0.00062 0.00216 -3.13847 D10 0.00346 -0.00000 0.00021 0.00013 0.00034 0.00380 D11 -3.12656 -0.00000 -0.00035 -0.00029 -0.00064 -3.12720 D12 3.13984 -0.00002 -0.00183 -0.00041 -0.00224 3.13760 D13 0.00982 -0.00002 -0.00239 -0.00083 -0.00322 0.00660 D14 -1.62460 0.00002 0.00363 0.00029 0.00392 -1.62068 D15 2.50475 0.00002 0.00422 0.00053 0.00474 2.50949 D16 0.47614 0.00002 0.00405 0.00067 0.00471 0.48086 D17 1.52276 0.00004 0.00588 0.00089 0.00677 1.52953 D18 -0.63108 0.00003 0.00646 0.00113 0.00760 -0.62349 D19 -2.65969 0.00004 0.00629 0.00127 0.00756 -2.65212 D20 0.00295 -0.00002 0.00029 -0.00035 -0.00006 0.00289 D21 3.13723 -0.00000 0.00021 -0.00025 -0.00004 3.13719 D22 -0.00097 0.00002 -0.00017 0.00043 0.00026 -0.00071 D23 -3.13511 0.00000 -0.00009 0.00033 0.00024 -3.13487 D24 -0.00154 -0.00001 -0.00003 -0.00032 -0.00035 -0.00189 D25 3.12804 -0.00001 0.00056 0.00010 0.00067 3.12871 D26 -0.00766 0.00007 -0.00070 0.00318 0.00247 -0.00519 D27 -3.12386 0.00003 0.00023 0.00047 0.00070 -3.12316 D28 0.01175 0.00000 -0.00011 0.00028 0.00017 0.01192 D29 3.13915 -0.00002 0.00019 -0.00134 -0.00116 3.13799 D30 0.95191 0.00001 0.00091 0.00249 0.00340 0.95532 D31 3.05875 -0.00001 0.00174 0.00194 0.00367 3.06243 D32 -1.10028 0.00002 0.00153 0.00218 0.00371 -1.09656 D33 3.08506 0.00003 -0.00014 0.00278 0.00264 3.08770 D34 -1.09129 0.00001 0.00068 0.00223 0.00291 -1.08838 D35 1.03287 0.00003 0.00048 0.00247 0.00295 1.03582 D36 -1.11843 -0.00001 0.00039 0.00184 0.00223 -1.11620 D37 0.98841 -0.00004 0.00121 0.00129 0.00250 0.99091 D38 3.11256 -0.00001 0.00101 0.00154 0.00254 3.11511 D39 -1.09474 -0.00001 0.00292 -0.00092 0.00200 -1.09274 D40 1.05232 0.00004 0.00289 -0.00065 0.00224 1.05456 D41 3.10661 0.00003 0.00288 -0.00037 0.00251 3.10913 D42 3.08878 -0.00004 0.00276 -0.00142 0.00134 3.09012 D43 -1.04734 0.00002 0.00273 -0.00115 0.00158 -1.04576 D44 1.00695 0.00000 0.00272 -0.00086 0.00186 1.00881 D45 0.96923 -0.00004 0.00294 -0.00172 0.00122 0.97045 D46 3.11629 0.00001 0.00291 -0.00145 0.00146 3.11776 D47 -1.11260 -0.00000 0.00290 -0.00116 0.00173 -1.11087 D48 -0.01556 -0.00002 0.00308 -0.00143 0.00165 -0.01391 D49 3.13643 -0.00003 0.00433 -0.00326 0.00107 3.13751 D50 2.06478 0.00000 0.00261 -0.00074 0.00187 2.06665 D51 -1.06641 -0.00001 0.00386 -0.00257 0.00129 -1.06512 D52 -2.11424 0.00005 0.00228 -0.00002 0.00226 -2.11198 D53 1.03775 0.00003 0.00353 -0.00185 0.00168 1.03943 D54 1.03343 0.00000 -0.00095 0.00118 0.00023 1.03366 D55 3.12566 -0.00000 -0.00104 0.00117 0.00013 3.12579 D56 -1.07423 -0.00001 -0.00066 0.00120 0.00054 -1.07369 D57 -1.12630 0.00001 -0.00162 0.00138 -0.00023 -1.12653 D58 0.96593 0.00000 -0.00170 0.00137 -0.00033 0.96560 D59 3.04923 -0.00000 -0.00132 0.00140 0.00008 3.04931 D60 3.10663 0.00001 -0.00147 0.00128 -0.00019 3.10644 D61 -1.08433 0.00001 -0.00156 0.00127 -0.00029 -1.08462 D62 0.99897 0.00001 -0.00118 0.00130 0.00012 0.99909 D63 2.33665 0.00000 -0.00457 -0.00368 -0.00825 2.32839 D64 -0.83255 0.00004 -0.00560 -0.00074 -0.00634 -0.83889 D65 -1.77166 -0.00006 -0.00394 -0.00443 -0.00837 -1.78002 D66 1.34233 -0.00002 -0.00496 -0.00149 -0.00645 1.33588 D67 0.28505 -0.00005 -0.00403 -0.00449 -0.00852 0.27653 D68 -2.88414 -0.00001 -0.00505 -0.00156 -0.00661 -2.89075 D69 -0.01031 -0.00007 0.00086 -0.00358 -0.00272 -0.01303 D70 -3.13661 -0.00004 0.00055 -0.00183 -0.00128 -3.13789 D71 3.10855 -0.00001 0.00065 -0.00079 -0.00015 3.10840 D72 -0.01775 0.00002 0.00033 0.00096 0.00129 -0.01646 D73 2.87063 0.00007 0.00439 0.00496 0.00936 2.87998 D74 -0.27364 0.00006 0.00443 0.00462 0.00906 -0.26458 D75 -0.28708 0.00004 0.00471 0.00313 0.00784 -0.27923 D76 2.85184 0.00004 0.00476 0.00279 0.00755 2.85939 D77 3.12926 -0.00000 0.00033 -0.00023 0.00010 3.12935 D78 -0.02818 0.00001 0.00018 0.00034 0.00052 -0.02767 D79 -0.00970 0.00000 0.00028 0.00011 0.00039 -0.00931 D80 3.11604 0.00002 0.00013 0.00067 0.00081 3.11685 D81 -3.13125 0.00000 -0.00023 0.00013 -0.00010 -3.13135 D82 0.00211 0.00000 -0.00011 0.00017 0.00006 0.00217 D83 0.00773 -0.00001 -0.00019 -0.00020 -0.00039 0.00734 D84 3.14109 -0.00001 -0.00007 -0.00016 -0.00023 3.14087 D85 0.00553 -0.00000 -0.00019 -0.00005 -0.00024 0.00529 D86 3.13834 0.00001 -0.00019 0.00034 0.00015 3.13849 D87 -3.12045 -0.00002 -0.00005 -0.00061 -0.00065 -3.12110 D88 0.01236 -0.00001 -0.00004 -0.00022 -0.00026 0.01210 D89 3.13951 0.00001 -0.00008 0.00057 0.00048 3.13999 D90 0.00077 0.00000 0.00000 0.00008 0.00008 0.00085 D91 0.00667 0.00000 -0.00009 0.00019 0.00010 0.00677 D92 -3.13206 -0.00001 -0.00000 -0.00031 -0.00031 -3.13237 D93 -3.14144 -0.00001 0.00018 -0.00066 -0.00049 3.14126 D94 0.00294 -0.00001 -0.00004 -0.00038 -0.00041 0.00253 D95 -0.00271 -0.00000 0.00009 -0.00017 -0.00008 -0.00279 D96 -3.14151 0.00000 -0.00012 0.00012 -0.00001 -3.14152 D97 -0.00162 0.00000 0.00000 0.00024 0.00024 -0.00138 D98 -3.13498 0.00000 -0.00012 0.00019 0.00008 -3.13490 D99 3.13717 -0.00000 0.00022 -0.00005 0.00017 3.13734 D100 0.00382 -0.00000 0.00010 -0.00009 0.00001 0.00383 D101 -3.13270 -0.00001 0.00032 -0.00076 -0.00044 -3.13314 D102 0.01128 -0.00000 0.00038 -0.00100 -0.00062 0.01066 D103 -0.00084 0.00001 -0.00085 0.00095 0.00010 -0.00074 D104 -3.14005 0.00001 -0.00079 0.00071 -0.00007 -3.14012 D105 -0.00753 0.00002 -0.00015 0.00111 0.00097 -0.00656 D106 3.13414 0.00000 -0.00022 0.00053 0.00031 3.13445 D107 -3.13910 0.00001 0.00106 -0.00065 0.00041 -3.13869 D108 0.00258 -0.00001 0.00098 -0.00124 -0.00025 0.00233 D109 3.14061 -0.00000 0.00029 -0.00029 -0.00000 3.14061 D110 -0.00113 0.00000 0.00024 -0.00010 0.00015 -0.00099 D111 -0.00338 -0.00000 0.00022 -0.00005 0.00018 -0.00320 D112 3.13807 -0.00000 0.00018 0.00015 0.00032 3.13839 D113 -3.14030 -0.00000 0.00025 -0.00036 -0.00010 -3.14041 D114 0.00115 0.00000 0.00002 0.00004 0.00006 0.00121 D115 0.00144 -0.00001 0.00030 -0.00055 -0.00025 0.00119 D116 -3.14029 -0.00000 0.00007 -0.00015 -0.00008 -3.14038 D117 0.00024 0.00000 -0.00019 0.00030 0.00010 0.00035 D118 -3.14089 -0.00000 -0.00026 0.00041 0.00015 -3.14074 D119 -3.14121 -0.00000 0.00004 -0.00011 -0.00006 -3.14127 D120 0.00085 -0.00000 -0.00003 0.00000 -0.00002 0.00083 D121 3.13936 -0.00001 -0.00054 0.00005 -0.00050 3.13887 D122 -0.00231 0.00001 -0.00047 0.00062 0.00015 -0.00216 D123 -0.00269 -0.00001 -0.00047 -0.00006 -0.00054 -0.00322 D124 3.13883 0.00001 -0.00040 0.00051 0.00011 3.13893 Item Value Threshold Converged? Maximum Force 0.000182 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.038651 0.001800 NO RMS Displacement 0.008714 0.001200 NO Predicted change in Energy=-4.306540D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.940164 8.052772 6.753388 2 9 0 -1.991976 10.805134 2.728507 3 9 0 2.431157 9.285930 -0.051913 4 8 0 1.112808 8.454337 4.493274 5 7 0 1.102661 11.298246 5.061606 6 7 0 2.114104 11.114868 5.953154 7 7 0 2.617319 12.796911 4.531256 8 7 0 -0.480742 7.371353 6.516373 9 7 0 3.725320 4.047763 11.966203 10 6 0 2.994860 12.032225 5.592977 11 6 0 1.424718 12.307267 4.227146 12 6 0 -0.100565 10.478128 5.102875 13 6 0 -0.039109 9.219090 4.180227 14 6 0 -1.341167 8.361086 4.402465 15 6 0 -1.398173 7.130705 3.473943 16 6 0 -1.454099 7.915311 5.841678 17 6 0 -2.156250 7.322734 8.105032 18 6 0 -0.849776 7.033006 7.806999 19 6 0 2.957534 4.549833 11.261524 20 6 0 0.131605 6.402258 8.706506 21 6 0 -0.093220 6.328943 10.091323 22 6 0 0.826447 5.721722 10.931641 23 6 0 2.005225 5.175145 10.399725 24 6 0 2.245310 5.248157 9.019667 25 6 0 1.316552 5.856313 8.187730 26 6 0 0.089213 9.640793 2.712128 27 6 0 1.212459 9.269968 1.965548 28 6 0 1.323114 9.664512 0.643489 29 6 0 0.362003 10.423534 -0.001008 30 6 0 -0.762169 10.801004 0.728755 31 6 0 -0.872379 10.408059 2.051696 32 1 0 3.932033 12.157428 6.114147 33 1 0 0.775382 12.651947 3.437840 34 1 0 0.928371 7.981080 5.327261 35 1 0 -2.197943 8.999204 4.182077 36 1 0 -2.700973 7.138575 9.017002 37 1 0 -0.986999 6.761458 10.523020 38 1 0 0.641428 5.675008 11.997352 39 1 0 3.153315 4.827630 8.605979 40 1 0 1.503588 5.904456 7.123458 41 1 0 1.988863 8.674817 2.423674 42 1 0 0.485686 10.710699 -1.036952 43 1 0 -1.549568 11.394100 0.281556 44 1 0 -0.951235 11.104279 4.837359 45 1 0 -0.218539 10.161085 6.137407 46 1 0 -0.537401 6.480360 3.636277 47 1 0 -2.305915 6.557432 3.671926 48 1 0 -1.412070 7.436345 2.426661 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.967315 0.000000 3 F 8.756934 5.440848 0.000000 4 O 4.657891 4.275550 4.805031 0.000000 5 N 5.453408 3.906826 5.653529 2.900159 0.000000 6 N 5.963424 5.230123 6.285410 3.195664 1.360700 7 N 7.637430 5.335043 5.776425 4.595970 2.195782 8 N 2.563057 5.331286 7.435533 2.793776 4.477053 9 N 9.361742 12.793927 13.173775 9.060231 10.349942 10 C 7.239275 5.880431 6.302751 4.189599 2.097974 11 C 6.598092 4.021954 5.334017 3.874684 1.348394 12 C 4.082875 3.053194 5.865389 2.437132 1.456725 13 C 4.049391 2.904603 4.900786 1.417659 2.530485 14 C 2.859841 3.032995 5.909928 2.457424 3.877328 15 C 3.739345 3.796011 5.633864 3.015968 5.113046 16 C 1.748856 4.281615 7.190844 2.949196 4.311587 17 C 1.724651 6.407895 9.562123 5.001206 5.973913 18 C 2.553379 6.428425 8.809239 4.105203 5.435206 19 C 8.208332 11.680703 12.276056 8.028535 9.349899 20 C 3.996828 7.722136 9.503337 4.788017 6.180530 21 C 4.713649 8.823413 10.862849 6.108188 7.170925 22 C 6.089249 10.053656 11.658351 7.000126 8.101310 23 C 6.784791 10.320949 11.239071 6.814373 8.173280 24 C 6.315935 9.402834 9.931351 5.661307 7.319527 25 C 5.000140 8.077147 8.994239 4.521089 6.279573 26 C 5.294404 2.384807 3.640132 2.372321 3.048651 27 C 6.453623 3.634177 2.357039 2.657928 3.702910 28 C 7.622605 4.078988 1.361862 4.040989 4.715659 29 C 7.883317 3.624512 2.361808 4.963871 5.190737 30 C 6.970843 2.347648 3.619700 4.816014 4.743252 31 C 5.650577 1.367201 4.074027 3.703957 3.708473 32 H 8.030188 6.955943 6.965517 4.928300 3.138691 33 H 6.778683 3.401785 5.123479 4.341396 2.139213 34 H 4.123657 4.822575 5.735548 0.976485 3.332348 35 H 2.838708 2.327374 6.279925 3.369687 4.117420 36 H 2.452940 7.313788 10.639319 6.061375 6.885903 37 H 4.437620 8.838310 11.396753 6.605518 7.401093 38 H 6.780909 10.916249 12.705380 8.016112 8.940812 39 H 7.138916 9.836120 9.765094 5.850728 7.657456 40 H 4.949661 7.453268 7.986282 3.684084 5.788346 41 H 6.590043 4.525290 2.587976 2.258169 3.824450 42 H 8.915740 4.508482 2.604828 6.005652 6.157782 43 H 7.415041 2.555421 4.516830 5.785241 5.467392 44 H 4.115664 2.370630 6.217070 3.376515 2.075186 45 H 3.497378 3.896213 6.789292 2.718207 2.048427 46 H 4.238175 4.652258 5.503300 2.711866 5.285205 47 H 3.483349 4.362518 6.614494 3.995062 6.002076 48 H 4.629862 3.431639 4.933021 3.417925 5.308586 6 7 8 9 10 6 N 0.000000 7 N 2.259268 0.000000 8 N 4.589591 6.555559 0.000000 9 N 9.417894 11.534890 7.644466 0.000000 10 C 1.321742 1.361813 5.886951 10.242227 0.000000 11 C 2.208206 1.324588 5.764944 11.550116 2.099164 12 C 2.456251 3.618065 3.434321 10.153436 3.498152 13 C 3.372473 4.469970 3.011104 10.076456 4.372020 14 C 4.682612 5.946658 2.487672 10.073936 5.804800 15 C 5.861411 7.024812 3.186844 10.386202 6.914762 16 C 4.793920 6.490275 1.303275 8.904724 6.066636 17 C 6.103014 8.094779 2.309443 7.760602 7.417793 18 C 5.374283 7.481567 1.384334 6.866014 6.683959 19 C 8.484683 10.650190 6.503782 1.156781 9.387226 20 C 5.806887 8.031381 2.472003 5.392964 7.041933 21 C 6.700880 8.949636 3.743936 4.827029 7.892958 22 C 7.451806 9.707237 4.891280 3.503701 8.545513 23 C 7.420522 9.638719 5.107229 2.585260 8.432304 24 C 6.621104 8.790218 4.266827 3.509052 7.637252 25 C 5.769039 7.951962 2.884276 4.832170 6.905892 26 C 4.096014 4.434143 4.466261 11.407943 4.739306 27 C 4.485268 4.582120 5.213605 11.558503 4.895432 28 C 5.560733 5.157676 6.557686 12.865547 5.735698 29 C 6.244986 5.591134 7.245846 13.970558 6.388465 30 C 5.972086 5.464759 6.733367 13.857275 6.268319 31 C 4.963874 4.902329 5.413714 12.644748 5.489456 32 H 2.101836 2.154753 6.522337 10.002796 1.079624 33 H 3.237529 2.146929 6.240183 12.468644 3.155115 34 H 3.408568 5.165114 1.941998 8.207890 4.555519 35 H 5.119228 6.142577 3.323795 10.963322 6.176978 36 H 6.955792 8.967882 3.352127 7.716745 8.253137 37 H 7.032261 9.236831 4.084298 5.626088 8.242664 38 H 8.263968 10.505629 5.846194 3.487016 9.325710 39 H 6.902666 8.966611 4.903402 3.496639 7.810857 40 H 5.375010 7.447540 2.541241 5.642302 6.489670 41 H 4.292641 4.672100 4.954609 10.746384 4.725325 42 H 7.188650 6.316730 8.314922 14.965693 7.210987 43 H 6.757772 6.114799 7.496520 14.775793 7.019274 44 H 3.262118 3.961474 4.120095 11.067293 4.123555 45 H 2.526831 4.191586 2.827538 9.322102 3.758125 46 H 5.820401 7.117026 3.015300 9.668298 6.865037 47 H 6.746168 7.994234 3.476291 10.557901 7.858880 48 H 6.196902 7.028582 4.194919 11.352450 7.111167 11 12 13 14 15 11 C 0.000000 12 C 2.537545 0.000000 13 C 3.417868 1.562124 0.000000 14 C 4.822157 2.551771 1.575092 0.000000 15 C 5.944141 3.942391 2.589835 1.542479 0.000000 16 C 5.493958 2.990973 2.542136 1.510895 2.494976 17 C 7.259951 4.816150 4.845879 3.930845 4.696652 18 C 6.768049 4.443250 4.311568 3.687291 4.368714 19 C 10.583467 9.078855 8.995921 8.947132 9.288677 20 C 7.523692 5.445437 5.333937 4.952861 5.500052 21 C 8.510762 6.488483 6.580040 6.168475 6.792308 22 C 9.416877 7.580057 7.652605 7.368510 7.908947 23 C 9.450126 7.785410 7.695125 7.570713 7.960766 24 C 8.571620 6.942405 6.663863 6.623572 6.897392 25 C 7.570517 5.734608 5.404273 5.259809 5.586913 26 C 3.344986 2.540239 1.532845 2.557513 3.015497 27 C 3.792765 3.609224 2.544369 3.644946 3.696904 28 C 4.453883 4.751311 3.816094 4.788237 4.673013 29 C 4.749220 5.125092 4.369703 5.152189 5.100610 30 C 4.392043 4.435639 3.864962 4.447987 4.627273 31 C 3.690017 3.148063 2.576554 3.152138 3.611134 32 H 3.141633 4.483811 5.305077 6.719278 7.787793 33 H 1.078631 2.874911 3.605418 4.880755 5.933781 34 H 4.491381 2.710039 1.945347 2.480011 3.093660 35 H 4.906015 2.726551 2.170004 1.090793 2.152295 36 H 8.165747 5.764992 5.899868 4.963623 5.694107 37 H 8.729857 6.631544 6.868004 6.336043 7.070707 38 H 10.245804 8.435302 8.609941 8.296265 8.884117 39 H 8.837827 7.401865 7.004554 7.096141 7.235883 40 H 7.027861 5.251147 4.693541 4.640201 4.821086 41 H 4.094565 3.846525 2.737587 3.886275 3.867733 42 H 5.580460 6.172135 5.451538 6.200430 6.059163 43 H 5.024731 5.117004 4.712938 5.120985 5.328300 44 H 2.732159 1.089129 2.194933 2.804690 4.224683 45 H 3.309908 1.088436 2.179473 2.740495 4.203425 46 H 6.176720 4.280640 2.836339 2.184082 1.090976 47 H 6.876516 4.720491 3.532874 2.172002 1.091711 48 H 5.917347 4.258476 2.852753 2.182653 1.091058 16 17 18 19 20 16 C 0.000000 17 C 2.442731 0.000000 18 C 2.237444 1.370999 0.000000 19 C 7.756525 6.618399 5.709247 0.000000 20 C 3.607080 2.538371 1.473114 4.236209 0.000000 21 C 4.735825 3.031347 2.507233 3.720444 1.404863 22 C 5.993367 4.410152 3.780552 2.454319 2.428407 23 C 6.344385 5.214943 4.280760 1.428497 2.807712 24 C 5.558683 4.951178 3.773037 2.453740 2.428532 25 C 4.173720 3.770621 2.494502 3.721279 1.404024 26 C 3.892709 6.284816 5.799997 10.355545 6.813404 27 C 4.895918 7.268643 6.586301 10.570720 7.404898 28 C 6.147665 8.559470 7.934869 11.898484 8.779193 29 C 6.612593 9.036838 8.598201 12.964635 9.593985 30 C 5.911682 8.273530 8.019166 12.800491 9.153814 31 C 4.573418 6.914509 6.671957 11.567540 7.832044 32 H 6.861502 8.025277 7.210488 9.236917 7.367873 33 H 5.760620 7.666659 7.300903 11.472405 8.199506 34 H 2.438261 4.202894 3.195271 7.148877 3.814028 35 H 2.117169 4.266365 4.338611 9.823157 5.713264 36 H 3.498670 1.078112 2.214087 6.614996 2.943139 37 H 4.844019 2.743874 2.733009 4.582141 2.163337 38 H 6.877682 5.068743 4.650473 2.678023 3.408589 39 H 6.197047 5.887951 4.639697 2.677203 3.408854 40 H 3.799264 4.045913 2.697995 4.590485 2.153179 41 H 4.910559 7.161558 6.303459 9.801092 6.934544 42 H 7.674146 10.101188 9.670799 13.975651 10.659409 43 H 6.559424 8.840297 8.725889 13.701009 9.936025 44 H 3.380983 5.140995 5.040269 9.975426 6.184807 45 H 2.580226 3.960114 3.601510 8.235907 4.566361 46 H 2.786254 4.827011 4.218758 8.607317 5.114772 47 H 2.697638 4.501169 4.409688 9.451791 5.595764 48 H 3.448698 5.728055 5.424657 10.270355 6.548948 21 22 23 24 25 21 C 0.000000 22 C 1.385871 0.000000 23 C 2.414505 1.403994 0.000000 24 C 2.790210 2.427567 1.402688 0.000000 25 C 2.415472 2.790585 2.414784 1.387287 0.000000 26 C 8.090374 9.135810 9.094628 7.983048 6.768373 27 C 8.739716 9.650382 9.409112 8.185496 7.097846 28 C 10.118972 11.028977 10.761219 9.513937 8.450917 29 C 10.900828 11.909893 11.765246 10.569009 9.424760 30 C 10.397332 11.507463 11.525469 10.422009 9.187348 31 C 9.048861 10.183378 10.264190 9.213968 7.947372 32 H 8.123535 8.618075 8.416118 7.682780 7.130535 33 H 9.219744 10.207237 10.289943 9.387950 8.308728 34 H 5.144851 6.043523 5.895997 4.778814 3.584355 35 H 6.817576 8.089835 8.423135 7.564069 6.186655 36 H 2.934288 4.256290 5.283491 5.295225 4.297953 37 H 1.082715 2.129931 3.388952 3.872722 3.402825 38 H 2.144827 1.082660 2.159216 3.408994 3.873226 39 H 3.873006 3.409167 2.157870 1.082798 2.146350 40 H 3.396794 3.872231 3.393738 2.139273 1.081654 41 H 8.284385 9.080610 8.710072 7.437398 6.451380 42 H 11.973864 12.971246 12.796443 11.578914 10.457063 43 H 11.135901 12.298196 12.397149 11.337032 10.069226 44 H 7.151514 8.323000 8.650734 7.874247 6.626385 45 H 5.507673 6.616994 6.926188 6.206033 5.009131 46 H 6.472082 7.460426 7.342532 6.184068 4.954019 47 H 6.793886 7.950696 8.109250 7.143262 5.831494 48 H 7.855747 8.960222 8.964412 7.850626 6.567480 26 27 28 29 30 26 C 0.000000 27 C 1.398776 0.000000 28 C 2.408806 1.384106 0.000000 29 C 2.836936 2.433379 1.383917 0.000000 30 C 2.450451 2.787990 2.376403 1.392408 0.000000 31 C 1.396254 2.376809 2.712213 2.395314 1.384459 32 H 5.716157 5.739720 6.553563 7.290173 7.271717 33 H 3.172464 3.714359 4.127127 4.118541 3.623423 34 H 3.209011 3.611516 4.992743 5.888701 5.652978 35 H 2.793469 4.076414 5.036078 5.106881 4.151309 36 H 7.334689 8.341509 9.627531 10.074586 9.266466 37 H 8.393976 9.184801 10.553174 11.224339 10.596986 38 H 10.111764 10.671780 12.053673 12.906867 12.459021 39 H 8.203215 8.221716 9.494541 10.638881 10.633103 40 H 5.951513 6.165668 7.494037 8.513713 8.366724 41 H 2.150578 1.080225 2.142843 3.403494 3.868023 42 H 3.918864 3.408653 2.149343 1.082100 2.164028 43 H 3.415752 3.869956 3.372651 2.162393 1.082472 44 H 2.782252 4.036529 4.983387 5.059427 4.124118 45 H 3.478211 4.499584 5.727689 6.171390 5.473441 46 H 3.351870 3.692594 4.749433 5.439429 5.212693 47 H 4.020567 4.759046 5.656432 5.962799 5.390112 48 H 2.682338 3.234648 3.952931 4.238421 3.824421 31 32 33 34 35 31 C 0.000000 32 H 6.530404 0.000000 33 H 3.109911 4.167927 0.000000 34 H 4.456709 5.204138 5.040865 0.000000 35 H 2.877588 7.161276 4.768341 3.481647 0.000000 36 H 7.908778 8.809780 8.579590 5.243676 5.204947 37 H 9.223566 8.529451 9.381025 5.670277 6.832383 38 H 11.117979 9.352109 11.043589 7.063315 8.954933 39 H 9.502948 7.780846 9.673891 5.064051 8.099932 40 H 7.186823 6.783488 7.722869 2.805275 5.650710 41 H 3.365888 5.433606 4.280027 3.168079 4.552642 42 H 3.387577 8.068987 4.886320 6.939020 6.113047 43 H 2.136412 8.040506 4.117001 6.576323 4.622767 44 H 2.872431 5.156124 2.708346 3.677947 2.532788 45 H 4.145062 4.605776 3.805251 2.593100 3.015182 46 H 4.248520 7.638375 6.312785 2.694452 3.065920 47 H 4.416728 8.731345 6.833176 3.902244 2.496830 48 H 3.043509 8.027803 5.745427 3.766681 2.478227 36 37 38 39 40 36 H 0.000000 37 H 2.312578 0.000000 38 H 4.711280 2.450674 0.000000 39 H 6.307304 4.955495 4.304536 0.000000 40 H 4.773561 4.300523 4.954877 2.465567 0.000000 41 H 8.235688 8.838331 10.122733 7.374123 5.477076 42 H 11.135387 12.304400 13.974101 11.606587 9.525145 43 H 9.784847 11.254574 13.219997 11.598778 9.288141 44 H 6.021445 7.154587 9.125735 8.393220 6.187936 45 H 4.856965 5.601928 7.429898 6.775617 4.696478 46 H 5.836650 6.907126 8.482087 6.407093 4.081389 47 H 5.391070 6.979875 8.875709 7.559119 5.181869 48 H 6.721795 8.135551 9.945717 8.113699 5.736519 41 42 43 44 45 41 H 0.000000 42 H 4.287224 0.000000 43 H 4.950117 2.519476 0.000000 44 H 4.513572 6.060295 4.604057 0.000000 45 H 4.568745 7.229761 6.130494 1.765384 0.000000 46 H 3.559221 6.386043 6.035185 4.795256 4.461509 47 H 4.948390 6.871404 5.954831 4.885407 4.839633 48 H 3.619415 5.130252 4.503799 4.413341 4.755877 46 47 48 46 H 0.000000 47 H 1.770551 0.000000 48 H 1.772603 1.766955 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2255902 0.0706067 0.0648915 Standard basis: 6-311++G(d,p) (5D, 7F) 809 basis functions, 1283 primitive gaussians, 840 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3100.8034359356 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.02D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.37D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-94581.chk" B after Tr= -0.017306 0.001018 0.001604 Rot= 1.000000 0.000041 -0.000177 0.000419 Ang= 0.05 deg. ExpMin= 3.60D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 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= 40936908. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1510. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3606 1043. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1510. Iteration 1 A^-1*A deviation from orthogonality is 2.50D-15 for 2950 2785. Error on total polarization charges = 0.02238 SCF Done: E(RB3LYP) = -1795.82721289 A.U. after 11 cycles NFock= 11 Conv=0.63D-08 -V/T= 2.0034 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000106668 -0.000116237 0.000010678 2 9 -0.000006099 -0.000013056 -0.000020140 3 9 0.000006118 -0.000005852 0.000014712 4 8 0.000000551 -0.000133492 0.000237439 5 7 0.000253229 0.000080319 0.000036560 6 7 -0.000004356 -0.000118325 0.000095048 7 7 0.000016988 0.000131724 -0.000130148 8 7 0.000095881 -0.000020152 -0.000105635 9 7 0.000248624 -0.000279406 -0.000114560 10 6 -0.000206330 -0.000092915 -0.000025145 11 6 0.000073647 0.000083292 -0.000032986 12 6 -0.000078368 0.000038119 0.000046537 13 6 0.000069979 0.000031714 -0.000030270 14 6 -0.000237105 -0.000002184 -0.000029736 15 6 0.000065369 -0.000002865 -0.000016517 16 6 0.000118257 0.000113911 0.000060301 17 6 0.000029563 0.000158670 0.000003945 18 6 -0.000045812 -0.000056104 -0.000077622 19 6 -0.000454018 0.000515797 0.000306460 20 6 -0.000053454 0.000008018 -0.000045685 21 6 -0.000023788 0.000008838 0.000099508 22 6 -0.000058424 -0.000011609 0.000192610 23 6 0.000193098 -0.000202201 -0.000287583 24 6 0.000063623 -0.000040272 -0.000070573 25 6 0.000121041 0.000001541 -0.000050822 26 6 -0.000054524 0.000077865 -0.000010348 27 6 -0.000059700 0.000043834 -0.000003215 28 6 0.000103259 -0.000031803 -0.000036831 29 6 -0.000134610 0.000028119 0.000075608 30 6 0.000013759 0.000012637 -0.000055549 31 6 0.000050308 -0.000068941 0.000005476 32 1 -0.000027093 -0.000014530 -0.000013327 33 1 -0.000000420 -0.000012477 0.000051025 34 1 0.000040651 0.000003914 -0.000044770 35 1 -0.000002123 -0.000084010 0.000038252 36 1 -0.000001852 0.000043037 0.000004139 37 1 0.000026467 -0.000048985 0.000011758 38 1 -0.000035321 0.000010459 -0.000014283 39 1 -0.000013308 0.000001480 -0.000035706 40 1 0.000005809 -0.000009670 0.000021936 41 1 0.000007272 -0.000013866 -0.000025287 42 1 -0.000005088 0.000009583 -0.000019782 43 1 0.000024311 -0.000001510 -0.000008419 44 1 0.000038250 -0.000064649 0.000045614 45 1 -0.000037576 0.000013301 -0.000060693 46 1 -0.000021683 -0.000025970 -0.000007492 47 1 0.000016976 0.000041037 0.000003961 48 1 -0.000015312 0.000013868 0.000011557 ------------------------------------------------------------------- Cartesian Forces: Max 0.000515797 RMS 0.000103165 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000635568 RMS 0.000065880 Search for a local minimum. Step number 8 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed 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= -6.47D-07 DEPred=-4.31D-06 R= 1.50D-01 Trust test= 1.50D-01 RLast= 3.44D-02 DXMaxT set to 4.24D-01 ITU= 0 1 0 1 0 -1 1 0 Eigenvalues --- 0.00135 0.00232 0.00276 0.00662 0.00780 Eigenvalues --- 0.00925 0.01055 0.01244 0.01519 0.01555 Eigenvalues --- 0.01703 0.01761 0.01775 0.01930 0.02051 Eigenvalues --- 0.02056 0.02114 0.02117 0.02127 0.02150 Eigenvalues --- 0.02157 0.02159 0.02170 0.02183 0.02188 Eigenvalues --- 0.02196 0.02205 0.02229 0.02236 0.02254 Eigenvalues --- 0.02268 0.02285 0.02353 0.02422 0.02482 Eigenvalues --- 0.02572 0.02803 0.04302 0.04377 0.04965 Eigenvalues --- 0.05346 0.05399 0.05470 0.05585 0.05899 Eigenvalues --- 0.06471 0.07143 0.07958 0.09687 0.12831 Eigenvalues --- 0.15598 0.15905 0.15998 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16012 0.16025 0.16183 0.16299 0.18008 Eigenvalues --- 0.18109 0.19454 0.20705 0.21977 0.22014 Eigenvalues --- 0.22371 0.22868 0.23222 0.23569 0.23721 Eigenvalues --- 0.24119 0.24349 0.24654 0.24903 0.24992 Eigenvalues --- 0.24999 0.25006 0.25235 0.25501 0.25810 Eigenvalues --- 0.26643 0.27059 0.28344 0.28855 0.29299 Eigenvalues --- 0.29880 0.32209 0.33011 0.34576 0.34693 Eigenvalues --- 0.34749 0.34845 0.34986 0.35204 0.35395 Eigenvalues --- 0.35624 0.35628 0.35648 0.35683 0.35733 Eigenvalues --- 0.35789 0.35938 0.36138 0.36239 0.36384 Eigenvalues --- 0.37272 0.37679 0.41163 0.41506 0.41975 Eigenvalues --- 0.42172 0.42772 0.43363 0.45181 0.46072 Eigenvalues --- 0.46261 0.46420 0.46696 0.46921 0.46996 Eigenvalues --- 0.47879 0.48197 0.48866 0.49242 0.50572 Eigenvalues --- 0.51252 0.51827 0.53294 0.54072 0.58916 Eigenvalues --- 0.63100 0.64252 1.31184 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 1 RFO step: Lambda=-1.29809305D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.89229 0.77225 -0.18260 -0.26084 -0.08330 RFO-DIIS coefs: -0.03991 -0.05342 -0.04447 Iteration 1 RMS(Cart)= 0.00564219 RMS(Int)= 0.00001049 Iteration 2 RMS(Cart)= 0.00001609 RMS(Int)= 0.00000139 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000139 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30486 0.00004 -0.00088 0.00046 -0.00042 3.30444 R2 3.25912 -0.00005 0.00015 -0.00019 -0.00004 3.25907 R3 2.58364 -0.00001 0.00007 -0.00001 0.00006 2.58369 R4 2.57355 -0.00000 0.00033 -0.00029 0.00004 2.57359 R5 2.67899 0.00015 0.00004 -0.00007 -0.00003 2.67896 R6 1.84529 -0.00005 0.00011 -0.00018 -0.00007 1.84522 R7 2.57135 -0.00010 -0.00010 0.00003 -0.00008 2.57127 R8 2.54810 0.00008 -0.00004 0.00013 0.00008 2.54818 R9 2.75281 0.00012 -0.00040 0.00033 -0.00007 2.75274 R10 2.49773 -0.00004 0.00014 -0.00007 0.00007 2.49780 R11 2.57345 0.00010 -0.00028 0.00020 -0.00008 2.57338 R12 2.50311 -0.00009 -0.00008 -0.00000 -0.00008 2.50303 R13 2.46283 -0.00002 0.00017 -0.00003 0.00014 2.46297 R14 2.61601 -0.00000 -0.00018 0.00013 -0.00005 2.61596 R15 2.18600 0.00022 -0.00020 0.00017 -0.00003 2.18597 R16 2.04019 -0.00003 0.00002 -0.00003 -0.00001 2.04019 R17 2.03832 -0.00004 0.00015 -0.00014 0.00001 2.03833 R18 2.95199 0.00004 -0.00063 0.00059 -0.00004 2.95195 R19 2.05816 -0.00008 0.00030 -0.00030 -0.00000 2.05815 R20 2.05685 -0.00006 0.00037 -0.00031 0.00006 2.05690 R21 2.97649 0.00005 -0.00103 0.00088 -0.00015 2.97634 R22 2.89666 0.00009 -0.00031 0.00047 0.00016 2.89682 R23 2.91486 -0.00001 0.00010 -0.00010 0.00001 2.91487 R24 2.85518 -0.00011 -0.00036 0.00022 -0.00014 2.85504 R25 2.06130 -0.00006 0.00034 -0.00036 -0.00002 2.06128 R26 2.06165 -0.00000 0.00002 -0.00002 0.00000 2.06165 R27 2.06304 -0.00004 0.00016 -0.00018 -0.00002 2.06302 R28 2.06180 -0.00001 -0.00007 0.00009 0.00002 2.06182 R29 2.59081 0.00004 0.00017 -0.00005 0.00012 2.59093 R30 2.03734 -0.00000 -0.00005 0.00003 -0.00001 2.03732 R31 2.78378 0.00004 -0.00001 0.00005 0.00004 2.78382 R32 2.69947 -0.00013 0.00042 -0.00043 -0.00000 2.69947 R33 2.65481 0.00013 -0.00031 0.00038 0.00007 2.65488 R34 2.65322 0.00013 -0.00049 0.00052 0.00003 2.65325 R35 2.61892 -0.00003 0.00009 -0.00020 -0.00011 2.61880 R36 2.04604 -0.00004 0.00006 -0.00009 -0.00004 2.04600 R37 2.65316 0.00010 -0.00041 0.00046 0.00005 2.65322 R38 2.04593 -0.00001 0.00000 0.00002 0.00002 2.04595 R39 2.65070 0.00009 -0.00029 0.00026 -0.00003 2.65067 R40 2.62159 -0.00002 0.00020 -0.00022 -0.00001 2.62158 R41 2.04619 0.00000 -0.00003 0.00007 0.00003 2.04622 R42 2.04403 -0.00002 0.00003 -0.00006 -0.00003 2.04400 R43 2.64330 0.00001 -0.00006 0.00002 -0.00004 2.64326 R44 2.63854 -0.00003 0.00003 0.00006 0.00008 2.63862 R45 2.61558 0.00001 -0.00009 0.00012 0.00004 2.61562 R46 2.04133 0.00000 -0.00004 0.00002 -0.00002 2.04131 R47 2.61522 0.00006 -0.00027 0.00021 -0.00006 2.61516 R48 2.63127 -0.00009 0.00036 -0.00031 0.00004 2.63131 R49 2.04487 0.00002 -0.00010 0.00008 -0.00001 2.04486 R50 2.61625 0.00002 -0.00009 0.00002 -0.00007 2.61618 R51 2.04558 -0.00002 0.00005 -0.00005 0.00001 2.04558 A1 1.55986 -0.00007 -0.00006 0.00008 0.00003 1.55988 A2 1.87189 0.00007 0.00069 -0.00045 0.00025 1.87214 A3 1.90582 0.00010 0.00014 -0.00010 0.00004 1.90586 A4 2.11711 -0.00010 0.00075 -0.00023 0.00052 2.11762 A5 2.26023 -0.00000 -0.00089 0.00033 -0.00057 2.25966 A6 1.79593 -0.00015 -0.00033 0.00024 -0.00009 1.79584 A7 1.79367 -0.00014 -0.00018 0.00015 -0.00003 1.79365 A8 1.96662 -0.00010 0.00010 -0.00023 -0.00013 1.96649 A9 2.00142 0.00017 0.00033 -0.00024 0.00008 2.00151 A10 2.12631 -0.00010 -0.00021 0.00008 -0.00012 2.12619 A11 2.15543 -0.00008 -0.00012 0.00016 0.00004 2.15547 A12 1.92792 0.00001 0.00005 -0.00005 -0.00001 1.92792 A13 2.15101 -0.00003 0.00055 -0.00042 0.00013 2.15113 A14 2.20420 0.00002 -0.00058 0.00046 -0.00012 2.20409 A15 1.98726 0.00000 0.00040 -0.00005 0.00035 1.98761 A16 1.89079 0.00002 -0.00110 0.00075 -0.00036 1.89044 A17 1.85505 0.00002 0.00029 0.00015 0.00043 1.85549 A18 1.92848 0.00001 -0.00027 0.00009 -0.00018 1.92829 A19 1.90803 -0.00003 0.00012 -0.00028 -0.00016 1.90787 A20 1.89074 -0.00002 0.00062 -0.00069 -0.00008 1.89067 A21 1.91381 -0.00004 -0.00027 0.00020 -0.00007 1.91374 A22 1.92483 -0.00006 0.00035 -0.00057 -0.00023 1.92461 A23 1.86699 0.00009 0.00021 -0.00005 0.00016 1.86715 A24 1.89989 0.00004 -0.00046 0.00047 0.00000 1.89989 A25 1.92543 0.00000 0.00029 -0.00009 0.00020 1.92564 A26 1.93286 -0.00003 -0.00010 0.00002 -0.00007 1.93278 A27 1.96073 0.00002 0.00053 -0.00061 -0.00008 1.96065 A28 1.93575 -0.00018 -0.00032 -0.00007 -0.00040 1.93535 A29 1.87772 0.00009 -0.00066 0.00092 0.00027 1.87799 A30 1.91272 0.00011 -0.00086 0.00081 -0.00005 1.91267 A31 1.89229 -0.00006 0.00057 -0.00050 0.00007 1.89236 A32 1.88215 0.00002 0.00079 -0.00056 0.00023 1.88238 A33 1.93560 0.00006 -0.00032 0.00026 -0.00005 1.93555 A34 1.91817 -0.00004 0.00036 -0.00038 -0.00002 1.91815 A35 1.93353 -0.00002 0.00012 -0.00005 0.00007 1.93360 A36 1.89233 -0.00000 -0.00010 0.00007 -0.00003 1.89230 A37 1.89638 0.00000 -0.00025 0.00021 -0.00004 1.89634 A38 1.88660 0.00001 0.00019 -0.00011 0.00008 1.88668 A39 1.97964 0.00010 0.00019 -0.00004 0.00015 1.97979 A40 2.13756 0.00001 0.00098 -0.00032 0.00065 2.13821 A41 2.16573 -0.00011 -0.00116 0.00039 -0.00078 2.16495 A42 1.93075 0.00004 0.00014 -0.00017 -0.00004 1.93071 A43 2.10087 -0.00004 -0.00029 0.00008 -0.00021 2.10066 A44 2.25140 -0.00000 0.00014 0.00012 0.00026 2.25166 A45 1.98783 0.00002 -0.00036 0.00035 -0.00001 1.98782 A46 2.09017 0.00000 0.00005 -0.00012 -0.00007 2.09010 A47 2.20506 -0.00002 0.00032 -0.00024 0.00008 2.20514 A48 2.11488 -0.00002 0.00020 -0.00014 0.00006 2.11494 A49 2.09800 0.00000 0.00019 -0.00016 0.00003 2.09803 A50 2.07030 0.00001 -0.00039 0.00029 -0.00009 2.07021 A51 2.11106 0.00001 0.00023 -0.00015 0.00008 2.11114 A52 2.09935 0.00003 -0.00020 0.00035 0.00016 2.09951 A53 2.07267 -0.00004 -0.00004 -0.00019 -0.00023 2.07244 A54 2.09209 -0.00006 0.00034 -0.00034 0.00000 2.09210 A55 2.09712 -0.00001 0.00024 -0.00026 -0.00002 2.09710 A56 2.09394 0.00007 -0.00058 0.00060 0.00002 2.09396 A57 2.09620 -0.00016 0.00028 -0.00039 -0.00011 2.09609 A58 2.09698 0.00007 0.00045 -0.00028 0.00017 2.09715 A59 2.09000 0.00009 -0.00073 0.00067 -0.00005 2.08995 A60 2.09237 -0.00005 0.00052 -0.00047 0.00005 2.09242 A61 2.09348 0.00006 -0.00059 0.00058 -0.00001 2.09347 A62 2.09734 -0.00001 0.00007 -0.00011 -0.00005 2.09729 A63 2.11052 -0.00000 0.00002 -0.00000 0.00001 2.11053 A64 2.08539 0.00002 -0.00019 0.00024 0.00005 2.08544 A65 2.08725 -0.00001 0.00018 -0.00024 -0.00006 2.08719 A66 2.10074 0.00004 0.00010 -0.00007 0.00003 2.10077 A67 2.14903 0.00001 -0.00039 0.00037 -0.00002 2.14901 A68 2.03337 -0.00005 0.00028 -0.00029 -0.00001 2.03337 A69 2.09260 0.00004 -0.00035 0.00029 -0.00006 2.09253 A70 2.09078 0.00001 0.00003 -0.00007 -0.00004 2.09074 A71 2.09981 -0.00004 0.00033 -0.00022 0.00011 2.09991 A72 2.06410 -0.00000 -0.00012 0.00010 -0.00002 2.06409 A73 2.07113 0.00004 -0.00028 0.00022 -0.00006 2.07107 A74 2.14796 -0.00004 0.00040 -0.00033 0.00008 2.14803 A75 2.05478 0.00002 -0.00021 0.00020 -0.00001 2.05476 A76 2.10832 -0.00000 0.00010 -0.00012 -0.00002 2.10830 A77 2.12009 -0.00002 0.00012 -0.00008 0.00003 2.12012 A78 2.08075 -0.00000 0.00003 -0.00007 -0.00004 2.08071 A79 2.11682 -0.00002 0.00014 -0.00010 0.00004 2.11686 A80 2.08561 0.00002 -0.00017 0.00017 0.00000 2.08562 A81 2.08221 -0.00000 -0.00017 0.00014 -0.00004 2.08218 A82 2.04406 -0.00004 0.00033 -0.00034 -0.00001 2.04405 A83 2.15691 0.00004 -0.00015 0.00020 0.00005 2.15696 A84 3.13451 0.00064 0.00232 0.00706 0.00938 3.14389 A85 3.13835 0.00025 0.00216 0.00036 0.00252 3.14087 D1 -0.00183 0.00006 0.00190 -0.00241 -0.00051 -0.00233 D2 3.11658 0.00005 0.00160 -0.00133 0.00027 3.11685 D3 0.00829 -0.00008 -0.00206 0.00219 0.00013 0.00841 D4 -3.11515 -0.00003 -0.00130 0.00099 -0.00031 -3.11546 D5 1.32253 -0.00001 0.00411 -0.00120 0.00290 1.32543 D6 -0.76940 0.00000 0.00463 -0.00155 0.00308 -0.76632 D7 -2.87260 0.00002 0.00443 -0.00122 0.00320 -2.86940 D8 -0.00392 -0.00000 -0.00041 0.00025 -0.00016 -0.00408 D9 -3.13847 0.00000 0.00163 0.00005 0.00170 -3.13677 D10 0.00380 0.00000 0.00037 -0.00007 0.00030 0.00411 D11 -3.12720 0.00002 -0.00062 0.00047 -0.00015 -3.12735 D12 3.13760 -0.00000 -0.00189 0.00014 -0.00175 3.13585 D13 0.00660 0.00001 -0.00289 0.00068 -0.00220 0.00440 D14 -1.62068 0.00004 0.00371 0.00037 0.00407 -1.61660 D15 2.50949 0.00001 0.00461 -0.00027 0.00434 2.51383 D16 0.48086 0.00001 0.00429 0.00009 0.00438 0.48523 D17 1.52953 0.00004 0.00621 0.00014 0.00634 1.53587 D18 -0.62349 0.00001 0.00711 -0.00050 0.00661 -0.61688 D19 -2.65212 0.00002 0.00679 -0.00014 0.00665 -2.64547 D20 0.00289 0.00000 0.00033 -0.00035 -0.00002 0.00287 D21 3.13719 0.00000 0.00023 -0.00010 0.00012 3.13731 D22 -0.00071 0.00000 -0.00011 0.00031 0.00020 -0.00051 D23 -3.13487 -0.00000 -0.00001 0.00006 0.00005 -3.13482 D24 -0.00189 -0.00000 -0.00016 -0.00014 -0.00029 -0.00219 D25 3.12871 -0.00002 0.00088 -0.00070 0.00018 3.12889 D26 -0.00519 -0.00003 -0.00119 0.00194 0.00075 -0.00444 D27 -3.12316 -0.00002 -0.00092 0.00085 -0.00007 -3.12323 D28 0.01192 -0.00003 -0.00046 -0.00020 -0.00066 0.01127 D29 3.13799 -0.00001 0.00037 -0.00108 -0.00072 3.13727 D30 0.95532 0.00004 0.00151 -0.00019 0.00132 0.95663 D31 3.06243 -0.00003 0.00148 -0.00048 0.00100 3.06342 D32 -1.09656 -0.00004 0.00124 -0.00020 0.00104 -1.09553 D33 3.08770 0.00007 0.00014 0.00082 0.00096 3.08866 D34 -1.08838 0.00000 0.00011 0.00053 0.00064 -1.08774 D35 1.03582 -0.00001 -0.00012 0.00080 0.00068 1.03650 D36 -1.11620 0.00004 0.00081 -0.00015 0.00065 -1.11554 D37 0.99091 -0.00003 0.00078 -0.00044 0.00034 0.99125 D38 3.11511 -0.00005 0.00054 -0.00017 0.00037 3.11548 D39 -1.09274 -0.00006 0.00107 -0.00076 0.00031 -1.09243 D40 1.05456 -0.00004 0.00009 -0.00020 -0.00011 1.05445 D41 3.10913 -0.00006 0.00047 -0.00037 0.00010 3.10923 D42 3.09012 0.00000 0.00149 -0.00095 0.00054 3.09066 D43 -1.04576 0.00002 0.00051 -0.00039 0.00012 -1.04564 D44 1.00881 0.00000 0.00089 -0.00056 0.00033 1.00913 D45 0.97045 -0.00001 0.00149 -0.00116 0.00033 0.97078 D46 3.11776 0.00001 0.00051 -0.00060 -0.00009 3.11766 D47 -1.11087 -0.00001 0.00089 -0.00077 0.00012 -1.11075 D48 -0.01391 -0.00003 -0.00111 -0.00055 -0.00166 -0.01557 D49 3.13751 -0.00004 -0.00025 -0.00190 -0.00215 3.13535 D50 2.06665 -0.00002 -0.00115 -0.00038 -0.00154 2.06512 D51 -1.06512 -0.00004 -0.00029 -0.00174 -0.00203 -1.06715 D52 -2.11198 0.00001 -0.00160 0.00016 -0.00145 -2.11342 D53 1.03943 -0.00001 -0.00074 -0.00119 -0.00194 1.03750 D54 1.03366 -0.00007 -0.00211 0.00182 -0.00028 1.03337 D55 3.12579 -0.00006 -0.00220 0.00184 -0.00037 3.12542 D56 -1.07369 -0.00009 -0.00166 0.00142 -0.00024 -1.07393 D57 -1.12653 0.00007 -0.00143 0.00176 0.00033 -1.12620 D58 0.96560 0.00008 -0.00153 0.00177 0.00024 0.96585 D59 3.04931 0.00005 -0.00099 0.00136 0.00037 3.04968 D60 3.10644 0.00002 -0.00223 0.00227 0.00004 3.10648 D61 -1.08462 0.00002 -0.00232 0.00228 -0.00004 -1.08466 D62 0.99909 -0.00000 -0.00179 0.00187 0.00008 0.99917 D63 2.32839 0.00003 -0.00494 0.00034 -0.00460 2.32379 D64 -0.83889 0.00001 -0.00526 0.00154 -0.00372 -0.84261 D65 -1.78002 0.00000 -0.00510 0.00008 -0.00502 -1.78504 D66 1.33588 -0.00001 -0.00542 0.00127 -0.00414 1.33174 D67 0.27653 0.00001 -0.00444 -0.00039 -0.00483 0.27170 D68 -2.89075 -0.00001 -0.00475 0.00080 -0.00395 -2.89471 D69 -0.01303 0.00008 0.00188 -0.00162 0.00026 -0.01277 D70 -3.13789 0.00005 0.00100 -0.00067 0.00032 -3.13757 D71 3.10840 0.00003 0.00103 -0.00029 0.00074 3.10914 D72 -0.01646 0.00001 0.00015 0.00065 0.00080 -0.01565 D73 2.87998 0.00004 0.00445 0.00309 0.00754 2.88752 D74 -0.26458 0.00004 0.00458 0.00280 0.00738 -0.25720 D75 -0.27923 0.00006 0.00538 0.00209 0.00747 -0.27176 D76 2.85939 0.00006 0.00550 0.00180 0.00731 2.86669 D77 3.12935 0.00000 0.00037 -0.00020 0.00016 3.12952 D78 -0.02767 0.00001 0.00010 0.00051 0.00061 -0.02706 D79 -0.00931 0.00000 0.00024 0.00008 0.00032 -0.00899 D80 3.11685 0.00002 -0.00003 0.00080 0.00077 3.11762 D81 -3.13135 -0.00000 -0.00026 0.00011 -0.00015 -3.13151 D82 0.00217 -0.00000 -0.00006 0.00001 -0.00005 0.00212 D83 0.00734 -0.00000 -0.00014 -0.00018 -0.00031 0.00703 D84 3.14087 -0.00000 0.00006 -0.00027 -0.00021 3.14065 D85 0.00529 0.00001 -0.00018 0.00009 -0.00009 0.00520 D86 3.13849 0.00000 -0.00024 0.00034 0.00010 3.13859 D87 -3.12110 -0.00001 0.00009 -0.00062 -0.00053 -3.12164 D88 0.01210 -0.00001 0.00002 -0.00037 -0.00035 0.01175 D89 3.13999 -0.00001 -0.00012 0.00008 -0.00004 3.13995 D90 0.00085 -0.00001 0.00002 -0.00017 -0.00016 0.00069 D91 0.00677 -0.00001 -0.00006 -0.00016 -0.00023 0.00654 D92 -3.13237 -0.00001 0.00008 -0.00042 -0.00034 -3.13271 D93 3.14126 0.00001 0.00023 -0.00017 0.00005 3.14131 D94 0.00253 0.00001 -0.00008 0.00005 -0.00003 0.00250 D95 -0.00279 0.00001 0.00009 0.00008 0.00017 -0.00262 D96 -3.14152 0.00001 -0.00022 0.00030 0.00009 -3.14144 D97 -0.00138 -0.00000 -0.00003 0.00010 0.00007 -0.00131 D98 -3.13490 -0.00000 -0.00022 0.00019 -0.00003 -3.13493 D99 3.13734 0.00000 0.00028 -0.00012 0.00015 3.13750 D100 0.00383 0.00000 0.00008 -0.00003 0.00005 0.00388 D101 -3.13314 -0.00000 0.00016 -0.00049 -0.00034 -3.13348 D102 0.01066 -0.00000 -0.00006 -0.00033 -0.00038 0.01027 D103 -0.00074 0.00001 -0.00065 0.00077 0.00012 -0.00062 D104 -3.14012 0.00001 -0.00087 0.00094 0.00007 -3.14005 D105 -0.00656 -0.00000 -0.00066 0.00108 0.00042 -0.00614 D106 3.13445 0.00001 0.00005 0.00031 0.00036 3.13481 D107 -3.13869 -0.00002 0.00017 -0.00022 -0.00005 -3.13874 D108 0.00233 -0.00001 0.00088 -0.00099 -0.00012 0.00221 D109 3.14061 -0.00000 0.00020 -0.00023 -0.00003 3.14058 D110 -0.00099 -0.00001 0.00014 -0.00019 -0.00005 -0.00104 D111 -0.00320 -0.00001 0.00041 -0.00040 0.00002 -0.00318 D112 3.13839 -0.00001 0.00036 -0.00036 -0.00001 3.13838 D113 -3.14041 -0.00000 0.00015 -0.00020 -0.00005 -3.14046 D114 0.00121 -0.00000 0.00008 -0.00006 0.00002 0.00123 D115 0.00119 0.00000 0.00020 -0.00023 -0.00003 0.00116 D116 -3.14038 0.00000 0.00014 -0.00009 0.00005 -3.14033 D117 0.00035 -0.00000 -0.00000 0.00004 0.00004 0.00039 D118 -3.14074 0.00000 0.00006 0.00004 0.00010 -3.14064 D119 -3.14127 -0.00000 0.00006 -0.00010 -0.00004 -3.14131 D120 0.00083 0.00000 0.00013 -0.00011 0.00002 0.00085 D121 3.13887 0.00001 0.00013 -0.00016 -0.00003 3.13884 D122 -0.00216 0.00000 -0.00056 0.00060 0.00004 -0.00213 D123 -0.00322 0.00001 0.00007 -0.00016 -0.00009 -0.00331 D124 3.13893 0.00000 -0.00062 0.00060 -0.00002 3.13891 Item Value Threshold Converged? Maximum Force 0.000636 0.000450 NO RMS Force 0.000066 0.000300 YES Maximum Displacement 0.026130 0.001800 NO RMS Displacement 0.005640 0.001200 NO Predicted change in Energy=-5.571999D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.937586 8.063019 6.757639 2 9 0 -1.992883 10.800370 2.724982 3 9 0 2.435091 9.283807 -0.049122 4 8 0 1.112931 8.455564 4.496033 5 7 0 1.101836 11.301296 5.059847 6 7 0 2.115927 11.117245 5.948181 7 7 0 2.611757 12.805062 4.530447 8 7 0 -0.481101 7.372303 6.517337 9 7 0 3.727252 4.033936 11.954085 10 6 0 2.993681 12.037787 5.588675 11 6 0 1.419407 12.313918 4.227962 12 6 0 -0.100615 10.480165 5.102217 13 6 0 -0.038662 9.220018 4.181152 14 6 0 -1.340714 8.362260 4.403808 15 6 0 -1.396738 7.130359 3.477239 16 6 0 -1.453867 7.918679 5.843605 17 6 0 -2.154183 7.331607 8.108808 18 6 0 -0.849269 7.036571 7.808863 19 6 0 2.954899 4.542346 11.259036 20 6 0 0.131243 6.402809 8.707229 21 6 0 -0.095519 6.323561 10.091442 22 6 0 0.823376 5.713733 10.930618 23 6 0 2.003414 5.170271 10.398230 24 6 0 2.245315 5.248923 9.018813 25 6 0 1.317291 5.859679 8.187974 26 6 0 0.090400 9.639652 2.712435 27 6 0 1.214850 9.269359 1.967446 28 6 0 1.325841 9.661739 0.644750 29 6 0 0.363989 10.417917 -0.001915 30 6 0 -0.761468 10.794748 0.726238 31 6 0 -0.872034 10.404009 2.049766 32 1 0 3.931943 12.163256 6.107813 33 1 0 0.767397 12.659746 3.441358 34 1 0 0.927040 7.981199 5.329021 35 1 0 -2.197578 8.999737 4.181972 36 1 0 -2.698139 7.151052 9.021947 37 1 0 -0.990440 6.753068 10.523728 38 1 0 0.636729 5.662414 11.995845 39 1 0 3.154240 4.830758 8.604708 40 1 0 1.505849 5.912143 7.124191 41 1 0 1.991864 8.676380 2.427325 42 1 0 0.488045 10.703358 -1.038283 43 1 0 -1.549586 11.385595 0.277324 44 1 0 -0.951614 11.105489 4.835814 45 1 0 -0.218723 10.164196 6.137096 46 1 0 -0.535810 6.480621 3.641168 47 1 0 -2.304345 6.557056 3.675690 48 1 0 -1.410090 7.434230 2.429425 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.964663 0.000000 3 F 8.757167 5.440824 0.000000 4 O 4.655711 4.275608 4.805469 0.000000 5 N 5.448474 3.908939 5.652379 2.901069 0.000000 6 N 5.959992 5.231801 6.279412 3.193632 1.360659 7 N 7.631682 5.336779 5.779524 4.600631 2.195778 8 N 2.563036 5.330956 7.434811 2.792859 4.479615 9 N 9.362511 12.793784 13.164642 9.055826 10.355571 10 C 7.234997 5.881986 6.299300 4.190872 2.097893 11 C 6.591873 4.024115 5.339160 3.879779 1.348439 12 C 4.078164 3.055235 5.864928 2.437040 1.456688 13 C 4.047307 2.904638 4.900892 1.417642 2.530723 14 C 2.860082 3.031198 5.910545 2.457150 3.877418 15 C 3.742338 3.793450 5.635199 3.015385 5.113143 16 C 1.748632 4.280245 7.191092 2.948330 4.311380 17 C 1.724628 6.406553 9.561608 4.998946 5.971286 18 C 2.553376 6.428055 8.808236 4.103488 5.436155 19 C 8.208476 11.682187 12.272982 8.027722 9.356665 20 C 3.996862 7.722547 9.501661 4.786615 6.183900 21 C 4.713523 8.826469 10.862693 6.108551 7.178333 22 C 6.089148 10.056722 11.657519 7.000383 8.109522 23 C 6.784937 10.322167 11.236311 6.813371 8.179281 24 C 6.316209 9.401765 9.926920 5.658654 7.322033 25 C 5.000454 8.075393 8.990211 4.517832 6.280350 26 C 5.293217 2.384846 3.640110 2.372522 3.048673 27 C 6.453211 3.634200 2.357063 2.658271 3.701956 28 C 7.622344 4.078942 1.361884 4.041358 4.715019 29 C 7.882735 3.624511 2.361757 4.964200 5.190973 30 C 6.969622 2.347635 3.619685 4.816276 4.744329 31 C 5.648965 1.367231 4.073974 3.704153 3.709700 32 H 8.026496 6.957339 6.959860 4.928655 3.138585 33 H 6.771597 3.404353 5.134357 4.348205 2.139332 34 H 4.121040 4.822313 5.735454 0.976446 3.335574 35 H 2.838858 2.325296 6.280484 3.369605 4.117520 36 H 2.452775 7.312091 10.638749 6.058870 6.882047 37 H 4.437428 8.843415 11.398423 6.607251 7.410668 38 H 6.780665 10.920730 12.705504 8.017208 8.951055 39 H 7.139293 9.833632 9.758873 5.846996 7.658085 40 H 4.950226 7.449090 7.980479 3.678395 5.785129 41 H 6.589940 4.525279 2.588089 2.258504 3.822631 42 H 8.915309 4.508501 2.604717 6.005974 6.158040 43 H 7.413537 2.555392 4.516827 5.785464 5.468973 44 H 4.110246 2.373384 6.216985 3.376375 2.074895 45 H 3.491738 3.898061 6.788748 2.717685 2.048741 46 H 4.240861 4.650021 5.504757 2.711003 5.285209 47 H 3.488170 4.359653 6.616015 3.994381 6.002147 48 H 4.632715 3.428980 4.934527 3.417548 5.308775 6 7 8 9 10 6 N 0.000000 7 N 2.259324 0.000000 8 N 4.592721 6.559602 0.000000 9 N 9.425525 11.545015 7.642849 0.000000 10 C 1.321777 1.361772 5.890947 10.252717 0.000000 11 C 2.208239 1.324545 5.768251 11.557561 2.099078 12 C 2.456539 3.617877 3.436007 10.156501 3.498213 13 C 3.371071 4.472055 3.011240 10.074525 4.372190 14 C 4.682243 5.947820 2.487159 10.071015 5.805204 15 C 5.860003 7.027058 3.184200 10.377862 6.914968 16 C 4.794288 6.490796 1.303348 8.903549 6.067349 17 C 6.101901 8.091821 2.309467 7.762220 7.416178 18 C 5.376470 7.483463 1.384306 6.866092 6.686529 19 C 8.493430 10.661338 6.503726 1.156764 9.398730 20 C 5.811818 8.036623 2.471944 5.393043 7.047830 21 C 6.710925 8.959011 3.744698 4.829637 7.903825 22 C 7.462795 9.718408 4.891785 3.507378 8.558051 23 C 7.428465 9.648367 5.107160 2.585258 8.442465 24 C 6.624403 8.796303 4.266083 3.505446 7.642942 25 C 5.770312 7.955596 2.883274 4.829579 6.909100 26 C 4.093421 4.436466 4.465956 11.404334 4.738444 27 C 4.480276 4.584923 5.213116 11.552262 4.893029 28 C 5.555998 5.160688 6.556968 12.858460 5.733209 29 C 6.241954 5.594035 7.245039 13.964694 6.387014 30 C 5.970938 5.467359 6.732649 13.853582 6.268140 31 C 4.963291 4.904655 5.413249 12.642262 5.489705 32 H 2.101793 2.154736 6.526553 10.015320 1.079621 33 H 3.237592 2.146834 6.243192 12.475250 3.155018 34 H 3.410513 5.171620 1.940543 8.204483 4.560080 35 H 5.119538 6.142609 3.323969 10.962141 6.177195 36 H 6.953701 8.963058 3.352205 7.720071 8.250112 37 H 7.044940 9.247804 4.085834 5.629939 8.255678 38 H 8.277526 10.519046 5.846991 3.493568 9.340901 39 H 6.903271 8.971255 4.902272 3.490214 7.814314 40 H 5.371060 7.447341 2.539352 5.638276 6.488064 41 H 4.285983 4.674763 4.954228 10.738855 4.721952 42 H 7.185541 6.319658 8.313999 14.959120 7.209403 43 H 6.757708 6.117248 7.495728 14.772902 7.019763 44 H 3.263021 3.959724 4.121357 11.071063 4.123268 45 H 2.528751 4.191315 2.829857 9.326744 3.759076 46 H 5.818273 7.120151 3.011717 9.657357 6.865288 47 H 6.745247 7.996015 3.473300 10.548845 7.859199 48 H 6.195083 7.031031 4.192598 11.343431 7.111034 11 12 13 14 15 11 C 0.000000 12 C 2.537211 0.000000 13 C 3.420581 1.562105 0.000000 14 C 4.823359 2.551695 1.575013 0.000000 15 C 5.946725 3.942295 2.589698 1.542481 0.000000 16 C 5.494009 2.990345 2.541661 1.510822 2.494875 17 C 7.256372 4.813538 4.844379 3.930777 4.697410 18 C 6.769057 4.443507 4.311011 3.686919 4.367091 19 C 10.592028 9.082966 8.996581 8.946406 9.283906 20 C 7.527577 5.447449 5.333940 4.952327 5.496986 21 C 8.518203 6.493824 6.582115 6.168954 6.789093 22 C 9.425672 7.585703 7.654570 7.368666 7.904973 23 C 9.457534 7.789073 7.695621 7.570012 7.956324 24 C 8.576043 6.943270 6.662515 6.621989 6.892995 25 C 7.572934 5.734217 5.402325 5.258119 5.583154 26 C 3.348847 2.540474 1.532931 2.557452 3.015469 27 C 3.797514 3.608780 2.544449 3.645490 3.697997 28 C 4.458947 4.751170 3.816166 4.788494 4.673683 29 C 4.754007 5.125612 4.369798 5.151905 5.100265 30 C 4.396153 4.436765 3.865055 4.447138 4.625940 31 C 3.693642 3.149341 2.576654 3.151176 3.609678 32 H 3.141556 4.483920 5.304751 6.719533 7.787478 33 H 1.078638 2.874451 3.609537 4.882503 5.937920 34 H 4.497467 2.711521 1.945471 2.478697 3.090788 35 H 4.905965 2.726862 2.170125 1.090782 2.152340 36 H 8.160371 5.761459 5.898028 4.963551 5.695424 37 H 8.738826 6.638962 6.871681 6.337635 7.068269 38 H 10.256466 8.442541 8.612905 8.296896 8.880118 39 H 8.840997 7.401170 7.002005 7.093919 7.231217 40 H 7.026973 5.247470 4.689247 4.637509 4.817606 41 H 4.098985 3.845408 2.737607 3.887317 3.869771 42 H 5.585219 6.172689 5.451625 6.200117 6.058768 43 H 5.028344 5.118487 4.713012 5.119770 5.326335 44 H 2.729749 1.089128 2.194781 2.804164 4.224396 45 H 3.309013 1.088467 2.179360 2.740461 4.203180 46 H 6.180174 4.280235 2.836024 2.184046 1.090976 47 H 6.878430 4.720402 3.532730 2.171981 1.091701 48 H 5.920485 4.258670 2.852788 2.182714 1.091068 16 17 18 19 20 16 C 0.000000 17 C 2.442589 0.000000 18 C 2.237385 1.371062 0.000000 19 C 7.756528 6.618657 5.709338 0.000000 20 C 3.607046 2.538493 1.473133 4.236280 0.000000 21 C 4.736416 3.030692 2.507328 3.720356 1.404901 22 C 5.993774 4.409760 3.780608 2.454261 2.428443 23 C 6.344379 5.215212 4.280853 1.428496 2.807785 24 C 5.558191 4.951894 3.773077 2.453846 2.428546 25 C 4.173112 3.771468 2.494551 3.721363 1.404039 26 C 3.892395 6.283794 5.799361 10.355302 6.812957 27 C 4.896018 7.267846 6.585445 10.569109 7.403782 28 C 6.147612 8.558752 7.933923 11.896431 8.777885 29 C 6.612177 9.036057 8.597310 12.963184 9.592937 30 C 5.910891 8.272565 8.018427 12.800146 9.153266 31 C 4.572593 6.913433 6.671383 11.567850 7.831857 32 H 6.862448 8.024322 7.213631 9.250297 7.374621 33 H 5.760428 7.662231 7.301288 11.480132 8.202643 34 H 2.436683 4.200371 3.193308 7.148636 3.812728 35 H 2.117267 4.266683 4.338928 9.823502 5.713615 36 H 3.498474 1.078105 2.214271 6.615645 2.943522 37 H 4.845303 2.742415 2.733275 4.581885 2.163451 38 H 6.878327 5.067982 4.650517 2.677938 3.408620 39 H 6.196257 5.888931 4.639727 2.677382 3.408865 40 H 3.798159 4.047244 2.698092 4.590536 2.153208 41 H 4.911023 7.160822 6.302537 9.798816 6.933126 42 H 7.673711 10.100463 9.669836 13.973815 10.658191 43 H 6.558365 8.839259 8.725167 13.701037 9.935625 44 H 3.379891 5.138175 5.040396 9.979653 6.186731 45 H 2.579547 3.956919 3.602004 8.240834 4.569036 46 H 2.785959 4.827330 4.216280 8.600806 5.110380 47 H 2.697626 4.502779 4.407982 9.445943 5.592162 48 H 3.448656 5.728839 5.423191 10.265386 6.546018 21 22 23 24 25 21 C 0.000000 22 C 1.385812 0.000000 23 C 2.414480 1.404022 0.000000 24 C 2.790140 2.427542 1.402674 0.000000 25 C 2.415452 2.790582 2.414804 1.387279 0.000000 26 C 8.092019 9.137211 9.094308 7.980762 6.765722 27 C 8.740372 9.650605 9.407575 8.182147 7.094461 28 C 10.119471 11.028976 10.759310 9.510168 8.447246 29 C 10.901869 11.910527 11.763864 10.565576 9.421284 30 C 10.399137 11.509032 11.525048 10.419391 9.184425 31 C 9.051055 10.185413 10.264359 9.211969 7.944915 32 H 8.135834 8.632438 8.427855 7.689384 7.134323 33 H 9.225806 10.214658 10.296506 9.392153 8.311057 34 H 5.145293 6.044008 5.895487 4.776792 3.581446 35 H 6.819268 8.091243 8.423480 7.563262 6.185655 36 H 2.932950 4.255583 5.284151 5.296777 4.299632 37 H 1.082696 2.129720 3.388828 3.872639 3.402868 38 H 2.144773 1.082672 2.159261 3.408995 3.873236 39 H 3.872954 3.409168 2.157867 1.082815 2.146329 40 H 3.396796 3.872211 3.393711 2.139219 1.081638 41 H 8.284421 9.080124 8.707942 7.433667 6.447786 42 H 11.974722 12.971639 12.794734 11.575147 10.453359 43 H 11.138017 12.300148 12.397048 11.334621 10.066435 44 H 7.156910 8.328761 8.654448 7.875100 6.625967 45 H 5.513847 6.623477 6.930688 6.207711 5.009422 46 H 6.467191 7.454635 7.336386 6.178251 4.949040 47 H 6.789353 7.945302 8.103858 7.138598 5.827804 48 H 7.852910 8.956493 8.959875 7.845864 6.563437 26 27 28 29 30 26 C 0.000000 27 C 1.398754 0.000000 28 C 2.408760 1.384127 0.000000 29 C 2.836942 2.433420 1.383885 0.000000 30 C 2.450490 2.788054 2.376386 1.392431 0.000000 31 C 1.396299 2.376824 2.712137 2.395275 1.384423 32 H 5.714422 5.735841 6.549383 7.287337 7.270644 33 H 3.179721 3.723890 4.137744 4.128519 3.631463 34 H 3.208887 3.611423 4.992560 5.888421 5.652675 35 H 2.793542 4.076946 5.036335 5.106640 4.150491 36 H 7.333418 8.340545 9.626702 10.073684 9.265311 37 H 8.397433 9.187218 10.555554 11.227410 10.600868 38 H 10.114277 10.673006 12.054743 12.908734 12.461935 39 H 8.199479 8.216791 9.489065 10.633710 10.628840 40 H 5.946547 6.160162 7.488327 8.508069 8.361481 41 H 2.150523 1.080214 2.142917 3.403547 3.868077 42 H 3.918862 3.408667 2.149296 1.082094 2.164064 43 H 3.415792 3.870023 3.372649 2.162439 1.082475 44 H 2.782662 4.036394 4.983596 5.060354 4.125691 45 H 3.478362 4.499094 5.727478 6.171821 5.474445 46 H 3.351740 3.693672 4.750135 5.439117 5.211471 47 H 4.020580 4.760191 5.657199 5.962468 5.388670 48 H 2.682435 3.235960 3.953756 4.238061 3.822910 31 32 33 34 35 31 C 0.000000 32 H 6.529999 0.000000 33 H 3.116507 4.167833 0.000000 34 H 4.456477 5.208221 5.047530 0.000000 35 H 2.876691 7.161547 4.768150 3.480859 0.000000 36 H 7.907445 8.807517 8.573134 5.241065 5.205147 37 H 9.227752 8.544021 9.388227 5.671861 6.835391 38 H 11.121311 9.369541 11.052555 7.064530 8.956988 39 H 9.499435 7.784911 9.677306 5.061207 8.098329 40 H 7.181990 6.781989 7.722611 2.799759 5.648475 41 H 3.365883 5.428463 4.288915 3.168118 4.553546 42 H 3.387547 8.065881 4.896191 6.938691 6.112770 43 H 2.136384 8.040306 4.123468 6.575959 4.621524 44 H 2.874103 5.156160 2.704667 3.678829 2.532613 45 H 4.146154 4.607074 3.803578 2.594462 3.015683 46 H 4.247185 7.637898 6.318217 2.690820 3.065924 47 H 4.415222 8.731323 6.836179 3.899172 2.496880 48 H 3.041913 8.026927 5.750781 3.764175 2.478381 36 37 38 39 40 36 H 0.000000 37 H 2.308674 0.000000 38 H 4.709720 2.450374 0.000000 39 H 6.309374 4.955430 4.304570 0.000000 40 H 4.775970 4.300635 4.954870 2.465464 0.000000 41 H 8.234792 8.839967 10.123091 7.368853 5.471542 42 H 11.134580 12.307348 13.975755 11.601005 9.519331 43 H 9.783606 11.258851 13.223407 11.594705 9.282993 44 H 6.017610 7.162223 9.133233 8.392547 6.184387 45 H 4.852721 5.610159 7.437928 6.775806 4.693449 46 H 5.837630 6.902937 8.476139 6.401191 4.077130 47 H 5.393549 6.975700 8.869909 7.554567 5.179349 48 H 6.723139 8.133746 9.942091 8.108347 5.732389 41 42 43 44 45 41 H 0.000000 42 H 4.287255 0.000000 43 H 4.950174 2.519565 0.000000 44 H 4.512811 6.061299 4.606067 0.000000 45 H 4.567570 7.230234 6.131879 1.765360 0.000000 46 H 3.561448 6.385691 6.033404 4.794734 4.460820 47 H 4.950492 6.871012 5.952591 4.885081 4.839400 48 H 3.621635 5.129827 4.501587 4.413508 4.755932 46 47 48 46 H 0.000000 47 H 1.770523 0.000000 48 H 1.772585 1.767003 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2254897 0.0705840 0.0649102 Standard basis: 6-311++G(d,p) (5D, 7F) 809 basis functions, 1283 primitive gaussians, 840 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3100.7799689308 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.02D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.36D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-94581.chk" B after Tr= -0.009308 0.001270 -0.000752 Rot= 1.000000 -0.000022 -0.000115 0.000223 Ang= -0.03 deg. ExpMin= 3.60D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 108. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2429 622. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1043. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2797 374. Error on total polarization charges = 0.02238 SCF Done: E(RB3LYP) = -1795.82721722 A.U. after 11 cycles NFock= 11 Conv=0.47D-08 -V/T= 2.0034 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000151360 -0.000149364 0.000006820 2 9 0.000013568 0.000004612 -0.000019423 3 9 0.000006416 -0.000007160 0.000019461 4 8 0.000050049 -0.000102432 0.000118640 5 7 0.000193949 0.000142876 -0.000005247 6 7 -0.000003578 -0.000074912 0.000097071 7 7 0.000022604 0.000152832 -0.000125996 8 7 -0.000014929 -0.000053514 -0.000068987 9 7 0.000090101 -0.000136614 0.000227087 10 6 -0.000170737 -0.000147397 0.000013398 11 6 0.000083594 0.000036258 -0.000064869 12 6 -0.000099780 -0.000003639 0.000035277 13 6 0.000109216 0.000032847 -0.000066965 14 6 -0.000304996 -0.000019757 -0.000026391 15 6 0.000070777 -0.000000288 -0.000018759 16 6 0.000239728 0.000133949 0.000042169 17 6 0.000048524 0.000169655 -0.000016039 18 6 -0.000044548 -0.000068211 -0.000025594 19 6 -0.000084521 0.000212344 -0.000394987 20 6 -0.000072000 0.000014368 -0.000025664 21 6 -0.000059042 0.000021323 0.000087809 22 6 -0.000039777 0.000000874 0.000133812 23 6 -0.000052531 -0.000042997 0.000102191 24 6 0.000159239 -0.000077805 -0.000061968 25 6 0.000102090 -0.000002514 -0.000017359 26 6 -0.000089209 0.000083724 0.000012421 27 6 -0.000066624 0.000071212 -0.000002538 28 6 0.000137197 -0.000046541 -0.000032634 29 6 -0.000160990 0.000032464 0.000080442 30 6 0.000026336 0.000011727 -0.000073559 31 6 0.000075520 -0.000056709 0.000059612 32 1 -0.000021870 -0.000009322 -0.000015852 33 1 -0.000028646 -0.000028363 0.000059284 34 1 0.000036800 0.000005927 0.000010124 35 1 0.000009296 -0.000088692 0.000051824 36 1 0.000010275 0.000043441 0.000006929 37 1 0.000018549 -0.000047378 -0.000002601 38 1 -0.000032132 0.000014212 -0.000022942 39 1 -0.000019491 0.000006323 -0.000027723 40 1 0.000008349 -0.000012589 0.000022944 41 1 0.000014154 -0.000026131 -0.000030050 42 1 -0.000006306 0.000011977 -0.000023609 43 1 0.000028205 -0.000001578 -0.000008998 44 1 0.000032930 -0.000048400 0.000046943 45 1 -0.000023051 0.000022332 -0.000066278 46 1 -0.000028154 -0.000027104 -0.000010999 47 1 0.000007800 0.000039261 0.000002047 48 1 -0.000020994 0.000014876 0.000019723 ------------------------------------------------------------------- Cartesian Forces: Max 0.000394987 RMS 0.000084597 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000256404 RMS 0.000048473 Search for a local minimum. Step number 9 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- 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= -4.33D-06 DEPred=-5.57D-06 R= 7.77D-01 TightC=F SS= 1.41D+00 RLast= 2.63D-02 DXNew= 7.1352D-01 7.8792D-02 Trust test= 7.77D-01 RLast= 2.63D-02 DXMaxT set to 4.24D-01 ITU= 1 0 1 0 1 0 -1 1 0 Eigenvalues --- 0.00095 0.00232 0.00277 0.00661 0.00799 Eigenvalues --- 0.00930 0.01064 0.01252 0.01534 0.01577 Eigenvalues --- 0.01713 0.01761 0.01836 0.01929 0.02050 Eigenvalues --- 0.02056 0.02116 0.02121 0.02143 0.02155 Eigenvalues --- 0.02158 0.02164 0.02176 0.02188 0.02195 Eigenvalues --- 0.02201 0.02228 0.02236 0.02253 0.02268 Eigenvalues --- 0.02284 0.02334 0.02413 0.02480 0.02527 Eigenvalues --- 0.02703 0.03740 0.04311 0.04386 0.05021 Eigenvalues --- 0.05372 0.05464 0.05554 0.05625 0.05965 Eigenvalues --- 0.06879 0.07961 0.08551 0.09697 0.12842 Eigenvalues --- 0.15635 0.15933 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16002 Eigenvalues --- 0.16019 0.16044 0.16197 0.16323 0.17950 Eigenvalues --- 0.18167 0.19401 0.20761 0.22027 0.22176 Eigenvalues --- 0.22469 0.22897 0.23291 0.23595 0.23798 Eigenvalues --- 0.24117 0.24317 0.24665 0.24971 0.24999 Eigenvalues --- 0.25004 0.25035 0.25485 0.25591 0.25927 Eigenvalues --- 0.26596 0.26950 0.28343 0.28957 0.29329 Eigenvalues --- 0.29852 0.32248 0.33815 0.34576 0.34724 Eigenvalues --- 0.34750 0.34854 0.34973 0.35191 0.35444 Eigenvalues --- 0.35619 0.35645 0.35669 0.35700 0.35753 Eigenvalues --- 0.35813 0.35946 0.36126 0.36239 0.36516 Eigenvalues --- 0.37756 0.37941 0.41270 0.41574 0.42163 Eigenvalues --- 0.42331 0.42756 0.43701 0.45184 0.46091 Eigenvalues --- 0.46260 0.46419 0.46667 0.46865 0.47047 Eigenvalues --- 0.47997 0.48167 0.48651 0.49237 0.50582 Eigenvalues --- 0.51397 0.52251 0.53653 0.54022 0.58996 Eigenvalues --- 0.64220 0.64441 1.32075 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-7.02333454D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.01379 0.16554 0.33924 -0.20089 -0.21743 RFO-DIIS coefs: -0.02778 -0.02164 -0.01072 -0.04012 Iteration 1 RMS(Cart)= 0.00599031 RMS(Int)= 0.00000759 Iteration 2 RMS(Cart)= 0.00001498 RMS(Int)= 0.00000112 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000112 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30444 0.00008 -0.00071 0.00040 -0.00031 3.30412 R2 3.25907 -0.00005 0.00003 -0.00013 -0.00010 3.25898 R3 2.58369 -0.00002 0.00004 -0.00001 0.00003 2.58372 R4 2.57359 -0.00000 0.00028 -0.00022 0.00006 2.57365 R5 2.67896 0.00015 -0.00004 0.00011 0.00007 2.67902 R6 1.84522 -0.00000 0.00004 -0.00008 -0.00004 1.84517 R7 2.57127 -0.00008 0.00006 -0.00014 -0.00008 2.57119 R8 2.54818 0.00004 -0.00014 0.00019 0.00005 2.54823 R9 2.75274 0.00010 -0.00022 0.00024 0.00002 2.75276 R10 2.49780 -0.00006 0.00013 -0.00010 0.00003 2.49783 R11 2.57338 0.00013 -0.00021 0.00022 0.00001 2.57339 R12 2.50303 -0.00005 0.00013 -0.00017 -0.00004 2.50299 R13 2.46297 -0.00002 0.00018 -0.00004 0.00014 2.46311 R14 2.61596 0.00002 -0.00009 0.00008 -0.00002 2.61594 R15 2.18597 0.00026 -0.00013 0.00016 0.00003 2.18600 R16 2.04019 -0.00003 0.00007 -0.00008 -0.00002 2.04017 R17 2.03833 -0.00003 0.00010 -0.00012 -0.00001 2.03832 R18 2.95195 0.00002 -0.00034 0.00032 -0.00001 2.95194 R19 2.05815 -0.00006 0.00014 -0.00020 -0.00006 2.05810 R20 2.05690 -0.00007 0.00022 -0.00023 -0.00001 2.05690 R21 2.97634 0.00016 -0.00069 0.00082 0.00013 2.97647 R22 2.89682 0.00004 -0.00005 0.00022 0.00018 2.89700 R23 2.91487 -0.00001 0.00004 -0.00005 -0.00001 2.91485 R24 2.85504 -0.00004 -0.00014 0.00005 -0.00009 2.85495 R25 2.06128 -0.00007 0.00016 -0.00025 -0.00009 2.06119 R26 2.06165 -0.00001 0.00002 -0.00002 -0.00000 2.06164 R27 2.06302 -0.00003 0.00007 -0.00011 -0.00004 2.06297 R28 2.06182 -0.00001 -0.00001 0.00001 0.00001 2.06182 R29 2.59093 0.00001 0.00013 -0.00003 0.00010 2.59103 R30 2.03732 -0.00001 -0.00002 0.00000 -0.00002 2.03731 R31 2.78382 0.00004 -0.00003 0.00009 0.00006 2.78388 R32 2.69947 -0.00013 0.00022 -0.00033 -0.00011 2.69936 R33 2.65488 0.00010 -0.00013 0.00026 0.00013 2.65501 R34 2.65325 0.00014 -0.00022 0.00035 0.00013 2.65338 R35 2.61880 0.00000 -0.00003 -0.00007 -0.00010 2.61870 R36 2.04600 -0.00003 0.00002 -0.00008 -0.00006 2.04594 R37 2.65322 0.00010 -0.00016 0.00029 0.00013 2.65335 R38 2.04595 -0.00002 0.00002 -0.00002 0.00001 2.04596 R39 2.65067 0.00006 -0.00016 0.00017 0.00001 2.65068 R40 2.62158 -0.00001 0.00007 -0.00009 -0.00002 2.62155 R41 2.04622 -0.00001 0.00001 0.00001 0.00002 2.04625 R42 2.04400 -0.00002 0.00001 -0.00005 -0.00005 2.04395 R43 2.64326 0.00002 -0.00004 0.00002 -0.00002 2.64324 R44 2.63862 -0.00006 0.00008 -0.00005 0.00003 2.63865 R45 2.61562 0.00000 -0.00002 0.00006 0.00004 2.61566 R46 2.04131 0.00001 -0.00005 0.00004 -0.00001 2.04130 R47 2.61516 0.00007 -0.00020 0.00018 -0.00001 2.61515 R48 2.63131 -0.00009 0.00022 -0.00024 -0.00002 2.63129 R49 2.04486 0.00003 -0.00006 0.00007 0.00001 2.04487 R50 2.61618 0.00004 -0.00009 0.00005 -0.00004 2.61614 R51 2.04558 -0.00002 0.00003 -0.00004 -0.00001 2.04557 A1 1.55988 -0.00005 0.00009 -0.00007 0.00003 1.55991 A2 1.87214 0.00006 0.00004 0.00021 0.00024 1.87239 A3 1.90586 0.00010 -0.00017 0.00027 0.00009 1.90595 A4 2.11762 -0.00009 0.00098 -0.00051 0.00046 2.11808 A5 2.25966 -0.00001 -0.00081 0.00025 -0.00057 2.25909 A6 1.79584 -0.00013 0.00033 -0.00045 -0.00012 1.79572 A7 1.79365 -0.00013 0.00032 -0.00039 -0.00007 1.79358 A8 1.96649 -0.00004 0.00001 -0.00013 -0.00012 1.96637 A9 2.00151 0.00014 -0.00041 0.00053 0.00012 2.00162 A10 2.12619 -0.00007 0.00016 -0.00029 -0.00013 2.12605 A11 2.15547 -0.00007 0.00025 -0.00024 0.00002 2.15548 A12 1.92792 0.00001 -0.00006 0.00005 -0.00002 1.92790 A13 2.15113 -0.00006 0.00031 -0.00034 -0.00003 2.15110 A14 2.20409 0.00005 -0.00024 0.00029 0.00005 2.20414 A15 1.98761 -0.00005 0.00023 -0.00003 0.00020 1.98780 A16 1.89044 0.00002 -0.00095 0.00057 -0.00038 1.89006 A17 1.85549 0.00003 0.00061 -0.00003 0.00058 1.85607 A18 1.92829 0.00002 -0.00034 0.00016 -0.00017 1.92812 A19 1.90787 0.00000 0.00022 -0.00028 -0.00006 1.90781 A20 1.89067 -0.00002 0.00027 -0.00043 -0.00016 1.89051 A21 1.91374 -0.00000 -0.00006 0.00005 -0.00001 1.91372 A22 1.92461 -0.00004 -0.00000 -0.00014 -0.00014 1.92446 A23 1.86715 0.00005 0.00018 0.00003 0.00021 1.86737 A24 1.89989 0.00003 -0.00018 0.00019 0.00001 1.89990 A25 1.92564 -0.00007 0.00013 -0.00023 -0.00010 1.92554 A26 1.93278 0.00003 -0.00006 0.00010 0.00004 1.93282 A27 1.96065 -0.00001 0.00017 -0.00026 -0.00009 1.96056 A28 1.93535 -0.00008 -0.00009 -0.00021 -0.00030 1.93506 A29 1.87799 0.00007 -0.00038 0.00076 0.00038 1.87836 A30 1.91267 0.00007 -0.00047 0.00051 0.00004 1.91271 A31 1.89236 -0.00004 0.00025 -0.00031 -0.00006 1.89230 A32 1.88238 -0.00001 0.00056 -0.00052 0.00004 1.88242 A33 1.93555 0.00007 -0.00026 0.00037 0.00011 1.93566 A34 1.91815 -0.00005 0.00018 -0.00033 -0.00014 1.91800 A35 1.93360 -0.00003 0.00014 -0.00013 0.00001 1.93362 A36 1.89230 -0.00001 -0.00006 0.00003 -0.00003 1.89227 A37 1.89634 0.00000 -0.00015 0.00018 0.00003 1.89638 A38 1.88668 0.00001 0.00015 -0.00013 0.00002 1.88670 A39 1.97979 0.00004 0.00008 0.00003 0.00011 1.97991 A40 2.13821 -0.00008 0.00088 -0.00045 0.00043 2.13864 A41 2.16495 0.00004 -0.00096 0.00041 -0.00056 2.16439 A42 1.93071 0.00005 -0.00005 0.00005 0.00000 1.93071 A43 2.10066 -0.00003 -0.00021 -0.00002 -0.00024 2.10042 A44 2.25166 -0.00002 0.00026 -0.00004 0.00022 2.25188 A45 1.98782 -0.00000 -0.00013 0.00012 -0.00001 1.98782 A46 2.09010 0.00003 -0.00003 0.00001 -0.00003 2.09008 A47 2.20514 -0.00002 0.00017 -0.00013 0.00004 2.20518 A48 2.11494 -0.00001 0.00010 -0.00007 0.00004 2.11498 A49 2.09803 0.00001 0.00010 -0.00007 0.00003 2.09806 A50 2.07021 0.00000 -0.00020 0.00013 -0.00007 2.07014 A51 2.11114 -0.00001 0.00012 -0.00008 0.00004 2.11118 A52 2.09951 0.00002 0.00000 0.00019 0.00019 2.09970 A53 2.07244 -0.00001 -0.00012 -0.00010 -0.00023 2.07221 A54 2.09210 -0.00004 0.00018 -0.00022 -0.00004 2.09206 A55 2.09710 -0.00002 0.00009 -0.00017 -0.00008 2.09701 A56 2.09396 0.00006 -0.00026 0.00039 0.00013 2.09409 A57 2.09609 0.00000 0.00016 -0.00018 -0.00002 2.09607 A58 2.09715 -0.00009 0.00022 -0.00027 -0.00005 2.09710 A59 2.08995 0.00009 -0.00037 0.00045 0.00008 2.09002 A60 2.09242 -0.00007 0.00027 -0.00034 -0.00007 2.09235 A61 2.09347 0.00007 -0.00028 0.00040 0.00012 2.09359 A62 2.09729 0.00000 0.00001 -0.00006 -0.00005 2.09724 A63 2.11053 0.00003 0.00001 0.00006 0.00007 2.11059 A64 2.08544 0.00000 -0.00003 0.00010 0.00006 2.08550 A65 2.08719 -0.00003 0.00002 -0.00015 -0.00013 2.08706 A66 2.10077 0.00001 0.00014 -0.00008 0.00005 2.10082 A67 2.14901 0.00003 -0.00026 0.00027 0.00001 2.14902 A68 2.03337 -0.00004 0.00012 -0.00018 -0.00006 2.03331 A69 2.09253 0.00005 -0.00024 0.00025 0.00001 2.09254 A70 2.09074 0.00001 -0.00001 -0.00000 -0.00001 2.09073 A71 2.09991 -0.00006 0.00025 -0.00025 0.00000 2.09991 A72 2.06409 0.00000 -0.00010 0.00007 -0.00002 2.06406 A73 2.07107 0.00006 -0.00021 0.00023 0.00002 2.07108 A74 2.14803 -0.00006 0.00030 -0.00030 0.00001 2.14804 A75 2.05476 0.00002 -0.00015 0.00016 0.00001 2.05477 A76 2.10830 -0.00000 0.00008 -0.00008 -0.00000 2.10830 A77 2.12012 -0.00002 0.00007 -0.00007 -0.00000 2.12012 A78 2.08071 0.00000 -0.00000 -0.00003 -0.00004 2.08068 A79 2.11686 -0.00003 0.00008 -0.00010 -0.00002 2.11684 A80 2.08562 0.00002 -0.00008 0.00013 0.00005 2.08567 A81 2.08218 0.00000 -0.00014 0.00011 -0.00004 2.08214 A82 2.04405 -0.00003 0.00018 -0.00021 -0.00004 2.04401 A83 2.15696 0.00003 -0.00003 0.00011 0.00007 2.15703 A84 3.14389 -0.00022 -0.00017 -0.00214 -0.00231 3.14158 A85 3.14087 0.00008 0.00032 0.00209 0.00240 3.14328 D1 -0.00233 0.00008 0.00097 0.00045 0.00142 -0.00091 D2 3.11685 0.00005 0.00083 -0.00003 0.00080 3.11765 D3 0.00841 -0.00009 -0.00101 -0.00073 -0.00173 0.00668 D4 -3.11546 -0.00004 -0.00089 -0.00032 -0.00122 -3.11667 D5 1.32543 0.00001 0.00405 -0.00132 0.00272 1.32815 D6 -0.76632 -0.00000 0.00431 -0.00150 0.00281 -0.76351 D7 -2.86940 -0.00004 0.00428 -0.00155 0.00272 -2.86668 D8 -0.00408 -0.00001 -0.00040 0.00013 -0.00028 -0.00436 D9 -3.13677 -0.00001 0.00158 -0.00030 0.00129 -3.13548 D10 0.00411 -0.00000 0.00040 -0.00013 0.00027 0.00437 D11 -3.12735 0.00002 -0.00048 0.00054 0.00005 -3.12730 D12 3.13585 0.00001 -0.00181 0.00034 -0.00146 3.13439 D13 0.00440 0.00002 -0.00269 0.00100 -0.00168 0.00272 D14 -1.61660 0.00001 0.00338 0.00040 0.00377 -1.61283 D15 2.51383 0.00001 0.00437 -0.00022 0.00414 2.51797 D16 0.48523 0.00001 0.00420 0.00002 0.00421 0.48945 D17 1.53587 0.00001 0.00581 -0.00012 0.00569 1.54156 D18 -0.61688 -0.00000 0.00680 -0.00074 0.00606 -0.61082 D19 -2.64547 0.00000 0.00663 -0.00051 0.00613 -2.63934 D20 0.00287 0.00001 0.00030 -0.00009 0.00021 0.00308 D21 3.13731 0.00000 0.00009 0.00005 0.00014 3.13745 D22 -0.00051 -0.00001 -0.00007 0.00002 -0.00005 -0.00057 D23 -3.13482 -0.00000 0.00014 -0.00013 0.00001 -3.13481 D24 -0.00219 0.00001 -0.00020 0.00007 -0.00013 -0.00232 D25 3.12889 -0.00001 0.00072 -0.00062 0.00010 3.12899 D26 -0.00444 -0.00005 -0.00066 -0.00005 -0.00070 -0.00515 D27 -3.12323 -0.00001 -0.00055 0.00046 -0.00009 -3.12332 D28 0.01127 -0.00002 -0.00015 -0.00053 -0.00068 0.01058 D29 3.13727 0.00000 0.00018 -0.00044 -0.00026 3.13701 D30 0.95663 0.00003 0.00384 -0.00084 0.00299 0.95962 D31 3.06342 -0.00001 0.00368 -0.00087 0.00281 3.06624 D32 -1.09553 0.00001 0.00357 -0.00077 0.00280 -1.09273 D33 3.08866 0.00003 0.00250 0.00001 0.00251 3.09117 D34 -1.08774 -0.00000 0.00234 -0.00002 0.00233 -1.08541 D35 1.03650 0.00001 0.00223 0.00008 0.00231 1.03881 D36 -1.11554 0.00001 0.00277 -0.00060 0.00217 -1.11337 D37 0.99125 -0.00002 0.00261 -0.00062 0.00199 0.99324 D38 3.11548 -0.00001 0.00250 -0.00053 0.00197 3.11746 D39 -1.09243 -0.00005 0.00033 -0.00027 0.00006 -1.09237 D40 1.05445 -0.00002 -0.00023 0.00005 -0.00017 1.05428 D41 3.10923 -0.00004 0.00017 -0.00023 -0.00006 3.10917 D42 3.09066 -0.00004 0.00052 -0.00036 0.00016 3.09082 D43 -1.04564 -0.00001 -0.00004 -0.00004 -0.00007 -1.04571 D44 1.00913 -0.00003 0.00036 -0.00032 0.00004 1.00917 D45 0.97078 0.00001 0.00052 -0.00026 0.00026 0.97104 D46 3.11766 0.00003 -0.00004 0.00006 0.00002 3.11769 D47 -1.11075 0.00002 0.00036 -0.00022 0.00014 -1.11061 D48 -0.01557 0.00001 0.00002 0.00024 0.00027 -0.01530 D49 3.13535 0.00001 0.00026 -0.00014 0.00011 3.13546 D50 2.06512 -0.00000 0.00014 0.00019 0.00032 2.06544 D51 -1.06715 0.00000 0.00037 -0.00020 0.00017 -1.06698 D52 -2.11342 0.00001 -0.00005 0.00034 0.00029 -2.11313 D53 1.03750 0.00001 0.00018 -0.00005 0.00013 1.03763 D54 1.03337 -0.00003 -0.00107 0.00119 0.00012 1.03349 D55 3.12542 -0.00002 -0.00119 0.00125 0.00006 3.12548 D56 -1.07393 -0.00005 -0.00080 0.00080 -0.00000 -1.07393 D57 -1.12620 0.00003 -0.00073 0.00126 0.00054 -1.12567 D58 0.96585 0.00004 -0.00085 0.00132 0.00048 0.96632 D59 3.04968 0.00001 -0.00046 0.00087 0.00042 3.05009 D60 3.10648 0.00003 -0.00128 0.00177 0.00050 3.10697 D61 -1.08466 0.00003 -0.00140 0.00183 0.00044 -1.08422 D62 0.99917 -0.00000 -0.00101 0.00138 0.00037 0.99955 D63 2.32379 0.00004 -0.00494 0.00176 -0.00318 2.32062 D64 -0.84261 0.00000 -0.00507 0.00122 -0.00385 -0.84647 D65 -1.78504 0.00003 -0.00512 0.00165 -0.00347 -1.78851 D66 1.33174 -0.00001 -0.00525 0.00111 -0.00414 1.32759 D67 0.27170 0.00001 -0.00476 0.00127 -0.00349 0.26821 D68 -2.89471 -0.00003 -0.00489 0.00073 -0.00417 -2.89887 D69 -0.01277 0.00008 0.00088 0.00086 0.00174 -0.01104 D70 -3.13757 0.00006 0.00053 0.00076 0.00128 -3.13628 D71 3.10914 0.00003 0.00074 0.00041 0.00116 3.11030 D72 -0.01565 0.00000 0.00040 0.00031 0.00070 -0.01495 D73 2.88752 0.00004 0.00553 0.00263 0.00816 2.89568 D74 -0.25720 0.00004 0.00556 0.00246 0.00802 -0.24918 D75 -0.27176 0.00006 0.00590 0.00274 0.00864 -0.26312 D76 2.86669 0.00006 0.00593 0.00257 0.00850 2.87520 D77 3.12952 0.00000 0.00030 -0.00008 0.00022 3.12973 D78 -0.02706 0.00002 0.00034 0.00050 0.00084 -0.02622 D79 -0.00899 0.00000 0.00027 0.00008 0.00035 -0.00864 D80 3.11762 0.00002 0.00031 0.00067 0.00098 3.11860 D81 -3.13151 -0.00000 -0.00026 0.00004 -0.00022 -3.13172 D82 0.00212 -0.00000 -0.00011 -0.00001 -0.00012 0.00200 D83 0.00703 -0.00000 -0.00022 -0.00012 -0.00035 0.00668 D84 3.14065 -0.00000 -0.00008 -0.00018 -0.00025 3.14040 D85 0.00520 0.00000 -0.00015 0.00006 -0.00009 0.00511 D86 3.13859 0.00000 -0.00007 0.00021 0.00015 3.13874 D87 -3.12164 -0.00001 -0.00018 -0.00052 -0.00071 -3.12235 D88 0.01175 -0.00001 -0.00010 -0.00037 -0.00047 0.01128 D89 3.13995 -0.00001 0.00001 -0.00009 -0.00007 3.13987 D90 0.00069 -0.00000 -0.00002 -0.00016 -0.00019 0.00051 D91 0.00654 -0.00001 -0.00007 -0.00024 -0.00031 0.00623 D92 -3.13271 -0.00001 -0.00010 -0.00032 -0.00042 -3.13313 D93 3.14131 0.00001 0.00003 0.00005 0.00008 3.14139 D94 0.00250 0.00001 -0.00010 0.00013 0.00002 0.00252 D95 -0.00262 0.00000 0.00007 0.00012 0.00019 -0.00243 D96 -3.14144 0.00000 -0.00007 0.00021 0.00014 -3.14130 D97 -0.00131 -0.00000 0.00006 0.00002 0.00008 -0.00123 D98 -3.13493 -0.00000 -0.00009 0.00007 -0.00001 -3.13495 D99 3.13750 -0.00000 0.00019 -0.00006 0.00013 3.13763 D100 0.00388 0.00000 0.00005 -0.00001 0.00004 0.00392 D101 -3.13348 0.00000 -0.00009 -0.00011 -0.00020 -3.13367 D102 0.01027 0.00001 -0.00020 0.00016 -0.00004 0.01023 D103 -0.00062 -0.00000 -0.00031 0.00026 -0.00005 -0.00067 D104 -3.14005 0.00001 -0.00041 0.00052 0.00010 -3.13994 D105 -0.00614 0.00000 -0.00011 0.00046 0.00035 -0.00579 D106 3.13481 -0.00000 0.00020 0.00001 0.00021 3.13502 D107 -3.13874 0.00001 0.00011 0.00009 0.00020 -3.13854 D108 0.00221 0.00000 0.00042 -0.00036 0.00006 0.00227 D109 3.14058 0.00000 0.00006 -0.00004 0.00003 3.14061 D110 -0.00104 -0.00000 0.00010 -0.00012 -0.00003 -0.00106 D111 -0.00318 -0.00001 0.00017 -0.00030 -0.00013 -0.00331 D112 3.13838 -0.00001 0.00020 -0.00038 -0.00018 3.13820 D113 -3.14046 0.00000 0.00006 -0.00002 0.00004 -3.14042 D114 0.00123 -0.00000 0.00012 -0.00013 -0.00001 0.00123 D115 0.00116 0.00001 0.00003 0.00006 0.00009 0.00125 D116 -3.14033 0.00000 0.00009 -0.00005 0.00004 -3.14029 D117 0.00039 -0.00001 0.00007 -0.00015 -0.00008 0.00030 D118 -3.14064 -0.00001 0.00012 -0.00020 -0.00008 -3.14072 D119 -3.14131 -0.00000 0.00001 -0.00004 -0.00003 -3.14134 D120 0.00085 -0.00000 0.00006 -0.00009 -0.00003 0.00082 D121 3.13884 -0.00000 0.00000 -0.00013 -0.00013 3.13871 D122 -0.00213 0.00000 -0.00030 0.00031 0.00001 -0.00212 D123 -0.00331 0.00000 -0.00006 -0.00008 -0.00013 -0.00345 D124 3.13891 0.00000 -0.00036 0.00036 0.00000 3.13891 Item Value Threshold Converged? Maximum Force 0.000256 0.000450 YES RMS Force 0.000048 0.000300 YES Maximum Displacement 0.028726 0.001800 NO RMS Displacement 0.005991 0.001200 NO Predicted change in Energy=-2.545688D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.935052 8.070529 6.761465 2 9 0 -1.991062 10.800076 2.723992 3 9 0 2.437053 9.279390 -0.047612 4 8 0 1.113766 8.456473 4.498699 5 7 0 1.100874 11.305147 5.056436 6 7 0 2.119055 11.121616 5.940122 7 7 0 2.604087 12.814890 4.524997 8 7 0 -0.481023 7.372055 6.518481 9 7 0 3.721732 4.022132 11.952948 10 6 0 2.992619 12.045698 5.579428 11 6 0 1.411912 12.321150 4.226164 12 6 0 -0.099988 10.481844 5.101940 13 6 0 -0.037650 9.220653 4.182343 14 6 0 -1.339803 8.363053 4.405511 15 6 0 -1.395204 7.130010 3.480436 16 6 0 -1.453024 7.921250 5.845799 17 6 0 -2.151677 7.339382 8.112728 18 6 0 -0.848438 7.038741 7.810839 19 6 0 2.952537 4.533997 11.256904 20 6 0 0.131144 6.402038 8.708195 21 6 0 -0.098175 6.316075 10.091657 22 6 0 0.819930 5.703770 10.929802 23 6 0 2.001802 5.164378 10.397159 24 6 0 2.246184 5.249397 9.018550 25 6 0 1.318877 5.862611 8.188744 26 6 0 0.091913 9.638785 2.713144 27 6 0 1.216430 9.267484 1.968778 28 6 0 1.327709 9.658325 0.645630 29 6 0 0.366070 10.413858 -0.002090 30 6 0 -0.759421 10.791763 0.725433 31 6 0 -0.870241 10.402566 2.049373 32 1 0 3.932667 12.172366 6.095014 33 1 0 0.755589 12.667206 3.443265 34 1 0 0.926706 7.981028 5.330785 35 1 0 -2.196830 8.999888 4.182693 36 1 0 -2.694787 7.162678 9.027113 37 1 0 -0.994750 6.741688 10.524284 38 1 0 0.631124 5.647213 11.994386 39 1 0 3.156419 4.834300 8.604206 40 1 0 1.509415 5.919968 7.125591 41 1 0 1.993210 8.674812 2.429435 42 1 0 0.490337 10.698048 -1.038783 43 1 0 -1.547334 11.382240 0.275688 44 1 0 -0.952294 11.105497 4.835927 45 1 0 -0.216426 10.166934 6.137327 46 1 0 -0.534380 6.480451 3.645600 47 1 0 -2.302890 6.556984 3.679203 48 1 0 -1.408073 7.432575 2.432236 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.964144 0.000000 3 F 8.756962 5.440816 0.000000 4 O 4.654244 4.275748 4.805958 0.000000 5 N 5.445968 3.905824 5.651582 2.902788 0.000000 6 N 5.960515 5.228760 6.272789 3.192381 1.360616 7 N 7.628421 5.330900 5.782424 4.606251 2.195769 8 N 2.563038 5.331950 7.434156 2.792639 4.484326 9 N 9.362360 12.796490 13.164445 9.057079 10.366922 10 C 7.234394 5.877258 6.294815 4.192923 2.097769 11 C 6.587232 4.018758 5.344939 3.885730 1.348465 12 C 4.075052 3.054843 5.865182 2.437052 1.456697 13 C 4.045935 2.904682 4.901033 1.417679 2.530888 14 C 2.860228 3.031620 5.910552 2.457115 3.877696 15 C 3.744443 3.794290 5.634993 3.015177 5.113311 16 C 1.748466 4.280514 7.190934 2.947805 4.312336 17 C 1.724576 6.406300 9.560922 4.997221 5.970536 18 C 2.553375 6.428782 8.807395 4.102497 5.439556 19 C 8.208516 11.683899 12.270964 8.027467 9.366051 20 C 3.996896 7.723806 9.500554 4.786032 6.190008 21 C 4.713402 8.830162 10.863397 6.109933 7.189020 22 C 6.089045 10.060284 11.657777 7.001628 8.121008 23 C 6.785021 10.323834 11.234590 6.813100 8.188042 24 C 6.316520 9.401369 9.923335 5.656568 7.326813 25 C 5.000793 8.074513 8.986783 4.515154 6.283317 26 C 5.292527 2.384848 3.640141 2.372815 3.047258 27 C 6.452701 3.634170 2.357094 2.658718 3.701224 28 C 7.622051 4.078900 1.361918 4.041827 4.713671 29 C 7.882530 3.624467 2.361792 4.964626 5.188740 30 C 6.969373 2.347604 3.619712 4.816632 4.741503 31 C 5.648509 1.367248 4.073949 3.704424 3.707071 32 H 8.027128 6.952520 6.952556 4.929735 3.138434 33 H 6.764667 3.398179 5.146925 4.355744 2.139334 34 H 4.119227 4.822423 5.735333 0.976424 3.339965 35 H 2.838793 2.326118 6.280643 3.369749 4.117341 36 H 2.452566 7.311308 10.637992 6.056856 6.879924 37 H 4.437273 8.849163 11.400973 6.610143 7.423891 38 H 6.780379 10.925569 12.706841 8.019364 8.964821 39 H 7.139669 9.831782 9.753474 5.843607 7.660534 40 H 4.950837 7.445997 7.975028 3.673004 5.783465 41 H 6.589340 4.525255 2.588103 2.258970 3.823096 42 H 8.915212 4.508462 2.604748 6.006416 6.155731 43 H 7.413399 2.555387 4.516840 5.785792 5.465758 44 H 4.104882 2.373307 6.218625 3.376338 2.074604 45 H 3.489325 3.898853 6.788384 2.716650 2.049178 46 H 4.242662 4.650854 5.504842 2.710872 5.286039 47 H 3.491530 4.360447 6.615717 3.994142 6.002286 48 H 4.634746 3.430024 4.934102 3.417354 5.308300 6 7 8 9 10 6 N 0.000000 7 N 2.259427 0.000000 8 N 4.599360 6.566303 0.000000 9 N 9.440621 11.564436 7.643204 0.000000 10 C 1.321795 1.361777 5.898385 10.272827 0.000000 11 C 2.208299 1.324524 5.773340 11.572042 2.099007 12 C 2.456829 3.617733 3.438395 10.162171 3.498264 13 C 3.369692 4.473783 3.011882 10.076700 4.372101 14 C 4.682777 5.948731 2.486810 10.071075 5.806018 15 C 5.859436 7.028748 3.181829 10.374266 6.915399 16 C 4.796977 6.492487 1.303420 8.903847 6.070072 17 C 6.104480 8.091372 2.309497 7.761983 7.418275 18 C 5.382887 7.488697 1.384298 6.866110 6.693470 19 C 8.506444 10.677695 6.503580 1.156782 9.415996 20 C 5.821378 8.046072 2.471948 5.393023 7.058904 21 C 6.726409 8.973546 3.745564 4.828900 7.920972 22 C 7.479150 9.735131 4.892382 3.506450 8.577128 23 C 7.440942 9.663093 5.107093 2.585220 8.458417 24 C 6.631428 8.806634 4.265405 3.506296 7.653394 25 C 5.775268 7.962976 2.882332 4.830146 6.916683 26 C 4.089190 4.436382 4.466196 11.405979 4.735284 27 C 4.474831 4.587368 5.212849 11.553091 4.889798 28 C 5.549693 5.161641 6.556594 12.858984 5.728337 29 C 6.235684 5.591797 7.244859 13.965585 6.380832 30 C 5.965518 5.462868 6.732853 13.855169 6.261903 31 C 4.958916 4.900916 5.413724 12.644245 5.484784 32 H 2.101727 2.154742 6.534751 10.039233 1.079613 33 H 3.237620 2.146835 6.246982 12.487995 3.154959 34 H 3.414129 5.179683 1.939890 8.205978 4.566329 35 H 5.120269 6.141679 3.324115 10.962860 6.177234 36 H 6.955270 8.960726 3.352286 7.719797 8.250879 37 H 7.063575 9.264278 4.087509 5.628701 8.275460 38 H 8.296815 10.538498 5.847861 3.492057 9.363170 39 H 6.906794 8.979689 4.901166 3.491886 7.821788 40 H 5.369744 7.449923 2.537516 5.639104 6.489614 41 H 4.281076 4.680257 4.953716 10.739297 4.720609 42 H 7.178944 6.317010 8.313724 14.959774 7.202659 43 H 6.752492 6.110926 7.496070 14.774730 7.012918 44 H 3.263846 3.958099 4.122096 11.075765 4.122998 45 H 2.530767 4.191250 2.833132 9.332156 3.760183 46 H 5.817729 7.123794 3.008530 9.652454 6.866688 47 H 6.745459 7.997199 3.470597 10.544022 7.859979 48 H 6.193135 7.031813 4.190524 11.339752 7.109980 11 12 13 14 15 11 C 0.000000 12 C 2.536902 0.000000 13 C 3.422898 1.562097 0.000000 14 C 4.823964 2.551750 1.575082 0.000000 15 C 5.948440 3.942290 2.589674 1.542474 0.000000 16 C 5.494560 2.990096 2.541420 1.510774 2.494863 17 C 7.254141 4.811376 4.843162 3.930713 4.698321 18 C 6.772217 4.444465 4.310928 3.686666 4.365738 19 C 10.603988 9.087264 8.997520 8.945806 9.279849 20 C 7.534246 5.450075 5.334456 4.952006 5.494465 21 C 8.529085 6.500070 6.584848 6.169605 6.786237 22 C 9.438163 7.592115 7.657161 7.369031 7.901521 23 C 9.468291 7.793094 7.696537 7.569525 7.952636 24 C 8.583278 6.944268 6.661507 6.620747 6.889639 25 C 7.577824 5.734008 5.400728 5.256772 5.580385 26 C 3.350628 2.540456 1.533025 2.557617 3.015659 27 C 3.802483 3.608923 2.544559 3.645544 3.697909 28 C 4.462953 4.751336 3.816294 4.788534 4.673624 29 C 4.754964 5.125715 4.369921 5.151966 5.100366 30 C 4.394181 4.436746 3.865173 4.447296 4.626304 31 C 3.691559 3.149244 2.576759 3.151426 3.610145 32 H 3.141488 4.484013 5.304182 6.720434 7.787656 33 H 1.078631 2.873852 3.613059 4.882860 5.940356 34 H 4.504694 2.713033 1.945654 2.477729 3.088574 35 H 4.904660 2.727262 2.170436 1.090734 2.152257 36 H 8.156219 5.758196 5.896391 4.963475 5.696983 37 H 8.751499 6.647644 6.876156 6.339343 7.065900 38 H 10.271141 8.450680 8.616539 8.297673 8.876488 39 H 8.846664 7.400324 6.999646 7.092049 7.227764 40 H 7.027896 5.243668 4.685152 4.635251 4.815410 41 H 4.106327 3.845662 2.737704 3.887293 3.869414 42 H 5.586003 6.172820 5.451754 6.200157 6.058836 43 H 5.024435 5.118421 4.713126 5.119960 5.326820 44 H 2.727470 1.089097 2.194626 2.802931 4.223508 45 H 3.308274 1.088463 2.179305 2.741377 4.203747 46 H 6.183759 4.280276 2.836114 2.184116 1.090974 47 H 6.879283 4.720327 3.532647 2.171853 1.091679 48 H 5.921879 4.258691 2.852745 2.182719 1.091071 16 17 18 19 20 16 C 0.000000 17 C 2.442469 0.000000 18 C 2.237349 1.371114 0.000000 19 C 7.756450 6.618839 5.709336 0.000000 20 C 3.607063 2.538596 1.473167 4.236243 0.000000 21 C 4.737036 3.029882 2.507443 3.720275 1.404971 22 C 5.994216 4.409261 3.780679 2.454257 2.428485 23 C 6.344372 5.215425 4.280907 1.428439 2.807804 24 C 5.557813 4.952750 3.773196 2.453764 2.428640 25 C 4.172627 3.772449 2.494664 3.721245 1.404108 26 C 3.892336 6.283029 5.799222 10.355571 6.813127 27 C 4.895878 7.267038 6.584880 10.568313 7.403267 28 C 6.147492 8.558106 7.933351 11.895291 8.777251 29 C 6.612110 9.035582 8.596994 12.962543 9.592652 30 C 5.910928 8.272209 8.018483 12.800396 9.153539 31 C 4.572681 6.912991 6.671602 11.568593 7.832427 32 H 6.865841 8.027961 7.221989 9.270946 7.387623 33 H 5.759708 7.657793 7.302618 11.490371 8.207421 34 H 2.435555 4.198496 3.192133 7.148769 3.812221 35 H 2.117222 4.266673 4.339090 9.823677 5.713883 36 H 3.498309 1.078096 2.214427 6.616207 2.943835 37 H 4.846607 2.740678 2.733575 4.581671 2.163603 38 H 6.878957 5.067020 4.650540 2.678075 3.408635 39 H 6.195565 5.890065 4.639814 2.677416 3.408944 40 H 3.797242 4.048799 2.698276 4.590344 2.153290 41 H 4.910796 7.159838 6.301682 9.797492 6.932216 42 H 7.673638 10.100051 9.669470 13.972897 10.657781 43 H 6.558466 8.839068 8.725419 13.701619 9.936140 44 H 3.377869 5.134157 5.039781 9.983049 6.187958 45 H 2.580167 3.955055 3.603564 8.245143 4.572156 46 H 2.785800 4.827903 4.214207 8.595303 5.106755 47 H 2.697709 4.504571 4.406579 9.441056 5.589212 48 H 3.448657 5.729714 5.421962 10.261162 6.543612 21 22 23 24 25 21 C 0.000000 22 C 1.385757 0.000000 23 C 2.414466 1.404092 0.000000 24 C 2.790229 2.427661 1.402681 0.000000 25 C 2.415521 2.790623 2.414749 1.387267 0.000000 26 C 8.094380 9.139355 9.094618 7.979082 6.763662 27 C 8.741863 9.651799 9.406907 8.179530 7.091660 28 C 10.120830 11.029984 10.758359 9.507262 8.444294 29 C 10.903719 11.912061 11.763378 10.563070 9.418676 30 C 10.401691 11.511349 11.525368 10.417642 9.182422 31 C 9.053940 10.188100 10.265124 9.210683 7.943255 32 H 8.155795 8.654885 8.446809 7.701869 7.143431 33 H 9.234008 10.224569 10.305442 9.398381 8.315009 34 H 5.146684 6.045354 5.895550 4.775191 3.579025 35 H 6.820782 8.092510 8.423731 7.562544 6.184751 36 H 2.931276 4.254629 5.284712 5.298482 4.301457 37 H 1.082663 2.129503 3.388716 3.872702 3.402997 38 H 2.144675 1.082675 2.159403 3.409145 3.873281 39 H 3.873054 3.409334 2.157956 1.082827 2.146298 40 H 3.396880 3.872228 3.393599 2.139109 1.081614 41 H 8.285359 9.080744 8.706770 7.430605 6.444598 42 H 11.976424 12.972990 12.794014 11.572413 10.450607 43 H 11.140886 12.302809 12.397676 11.333145 10.064687 44 H 7.161758 8.333951 8.657418 7.875183 6.624760 45 H 5.520854 6.630361 6.934860 6.208709 5.009258 46 H 6.462890 7.449630 7.331291 6.173786 4.945346 47 H 6.785158 7.940476 8.099424 7.135299 5.825402 48 H 7.850423 8.953290 8.956114 7.842155 6.560368 26 27 28 29 30 26 C 0.000000 27 C 1.398744 0.000000 28 C 2.408774 1.384146 0.000000 29 C 2.836970 2.433435 1.383879 0.000000 30 C 2.450535 2.788067 2.376376 1.392420 0.000000 31 C 1.396314 2.376783 2.712079 2.395223 1.384403 32 H 5.710295 5.730804 6.542324 7.279261 7.263206 33 H 3.185103 3.734246 4.148186 4.135187 3.633064 34 H 3.208906 3.611370 4.992475 5.888338 5.652656 35 H 2.793941 4.077177 5.036539 5.106876 4.150856 36 H 7.332326 8.339539 9.625902 10.073010 9.264652 37 H 8.401661 9.190519 10.558806 11.231261 10.605468 38 H 10.117551 10.675287 12.056887 12.911491 12.465524 39 H 8.196272 8.212526 9.484425 10.629480 10.625451 40 H 5.942104 6.155033 7.483197 8.503302 8.357274 41 H 2.150504 1.080210 2.142931 3.403555 3.868085 42 H 3.918895 3.408687 2.149293 1.082099 2.164056 43 H 3.415840 3.870031 3.372627 2.162415 1.082470 44 H 2.783490 4.037598 4.985109 5.061903 4.126959 45 H 3.478368 4.498765 5.727283 6.171930 5.474837 46 H 3.352132 3.693862 4.750377 5.439499 5.212046 47 H 4.020677 4.760040 5.657043 5.962445 5.388915 48 H 2.682578 3.235691 3.953533 4.238110 3.823358 31 32 33 34 35 31 C 0.000000 32 H 6.524364 0.000000 33 H 3.116866 4.167789 0.000000 34 H 4.456515 5.214131 5.054925 0.000000 35 H 2.877220 7.161866 4.765790 3.480326 0.000000 36 H 7.906623 8.810069 8.566462 5.239060 5.204970 37 H 9.232640 8.566804 9.397674 5.674539 6.838146 38 H 11.125231 9.395765 11.064243 7.066657 8.958812 39 H 9.496599 7.793960 9.682650 5.058537 8.096862 40 H 7.178053 6.784300 7.723536 2.794432 5.646487 41 H 3.365848 5.425021 4.301019 3.168058 4.553682 42 H 3.387505 8.056942 4.902723 6.938588 6.112972 43 H 2.136393 8.032389 4.121667 6.575950 4.621919 44 H 2.875018 5.156196 2.700983 3.679379 2.531635 45 H 4.146608 4.608527 3.801861 2.595274 3.017381 46 H 4.247791 7.638851 6.323045 2.688188 3.065905 47 H 4.415578 8.732173 6.837015 3.896912 2.496504 48 H 3.042481 8.025277 5.753692 3.762124 2.478449 36 37 38 39 40 36 H 0.000000 37 H 2.304100 0.000000 38 H 4.707763 2.450009 0.000000 39 H 6.311640 4.955505 4.304795 0.000000 40 H 4.778643 4.300835 4.954891 2.465278 0.000000 41 H 8.233663 8.842593 10.124718 7.364127 5.465995 42 H 11.134007 12.311083 13.978349 11.596498 9.514493 43 H 9.783087 11.263826 13.227399 11.591592 9.279079 44 H 6.012332 7.169521 9.140220 8.391028 6.179991 45 H 4.849607 5.619919 7.446567 6.774847 4.689554 46 H 5.838962 6.899020 8.470827 6.396842 4.074504 47 H 5.396350 6.971404 8.864445 7.551645 5.178519 48 H 6.724648 8.131999 9.938841 8.104248 5.729512 41 42 43 44 45 41 H 0.000000 42 H 4.287266 0.000000 43 H 4.950177 2.519535 0.000000 44 H 4.513915 6.062954 4.607216 0.000000 45 H 4.566988 7.230363 6.132462 1.765232 0.000000 46 H 3.561318 6.386048 6.034063 4.794015 4.460937 47 H 4.950110 6.870948 5.952972 4.883758 4.840191 48 H 3.621033 5.129839 4.502216 4.413142 4.756516 46 47 48 46 H 0.000000 47 H 1.770484 0.000000 48 H 1.772606 1.766999 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2255146 0.0705263 0.0649056 Standard basis: 6-311++G(d,p) (5D, 7F) 809 basis functions, 1283 primitive gaussians, 840 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3100.6599574606 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.02D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.36D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-94581.chk" B after Tr= -0.008518 0.000455 0.000403 Rot= 1.000000 0.000012 -0.000081 0.000217 Ang= 0.03 deg. ExpMin= 3.60D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 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= 40848300. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 189. Iteration 1 A*A^-1 deviation from orthogonality is 5.33D-15 for 3602 1041. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 189. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-15 for 2580 2529. Error on total polarization charges = 0.02238 SCF Done: E(RB3LYP) = -1795.82721950 A.U. after 11 cycles NFock= 11 Conv=0.40D-08 -V/T= 2.0034 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000139110 -0.000020691 0.000051994 2 9 0.000003945 -0.000006815 -0.000016568 3 9 -0.000012703 -0.000000466 0.000028880 4 8 0.000048050 -0.000071323 0.000025102 5 7 0.000102137 0.000162129 -0.000000571 6 7 0.000009980 -0.000045235 0.000067595 7 7 0.000025663 0.000129618 -0.000120120 8 7 -0.000088773 0.000011552 -0.000025741 9 7 0.000167830 -0.000062869 0.000144399 10 6 -0.000137564 -0.000148073 0.000052381 11 6 0.000102239 0.000007912 -0.000062399 12 6 -0.000093590 -0.000045268 0.000015856 13 6 0.000106998 0.000059267 -0.000076710 14 6 -0.000293291 -0.000044168 -0.000037029 15 6 0.000067325 0.000004750 -0.000020306 16 6 0.000304680 -0.000004534 -0.000014465 17 6 0.000020466 0.000058190 -0.000073266 18 6 -0.000007937 -0.000025530 0.000039234 19 6 -0.000242609 0.000070048 -0.000215892 20 6 -0.000051208 0.000022641 -0.000024137 21 6 -0.000042808 0.000000773 0.000042215 22 6 0.000006499 -0.000005670 0.000118157 23 6 0.000034594 0.000004002 0.000028264 24 6 0.000121106 -0.000054117 -0.000028812 25 6 0.000050081 0.000012169 -0.000011563 26 6 -0.000099409 0.000062547 0.000028483 27 6 -0.000065798 0.000067142 -0.000007773 28 6 0.000153224 -0.000059758 -0.000025163 29 6 -0.000147282 0.000034953 0.000065442 30 6 0.000033245 0.000006047 -0.000079378 31 6 0.000073051 -0.000056594 0.000103457 32 1 -0.000013200 -0.000001487 -0.000017360 33 1 -0.000036578 -0.000022390 0.000055639 34 1 0.000030019 0.000015006 0.000034506 35 1 0.000011731 -0.000044026 0.000037559 36 1 0.000014073 0.000026283 0.000002221 37 1 0.000009650 -0.000040965 -0.000007152 38 1 -0.000014180 0.000010616 -0.000024722 39 1 -0.000022101 0.000010252 -0.000013402 40 1 -0.000001119 -0.000005567 0.000014613 41 1 0.000020507 -0.000026817 -0.000026268 42 1 -0.000005835 0.000010918 -0.000020587 43 1 0.000023832 -0.000000454 -0.000006226 44 1 0.000025426 -0.000031073 0.000036723 45 1 0.000002952 0.000017180 -0.000048458 46 1 -0.000028789 -0.000020781 -0.000011100 47 1 -0.000005259 0.000024949 0.000000333 48 1 -0.000020158 0.000015729 0.000022118 ------------------------------------------------------------------- Cartesian Forces: Max 0.000304680 RMS 0.000071939 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000226037 RMS 0.000038123 Search for a local minimum. Step number 10 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-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= -2.28D-06 DEPred=-2.55D-06 R= 8.95D-01 TightC=F SS= 1.41D+00 RLast= 2.52D-02 DXNew= 7.1352D-01 7.5605D-02 Trust test= 8.95D-01 RLast= 2.52D-02 DXMaxT set to 4.24D-01 ITU= 1 1 0 1 0 1 0 -1 1 0 Eigenvalues --- 0.00087 0.00231 0.00287 0.00649 0.00813 Eigenvalues --- 0.00941 0.01071 0.01251 0.01546 0.01585 Eigenvalues --- 0.01759 0.01774 0.01921 0.02041 0.02056 Eigenvalues --- 0.02066 0.02118 0.02121 0.02147 0.02156 Eigenvalues --- 0.02158 0.02161 0.02188 0.02193 0.02199 Eigenvalues --- 0.02228 0.02231 0.02244 0.02262 0.02280 Eigenvalues --- 0.02286 0.02344 0.02453 0.02487 0.02518 Eigenvalues --- 0.02708 0.04261 0.04357 0.04878 0.05127 Eigenvalues --- 0.05375 0.05461 0.05596 0.05701 0.05979 Eigenvalues --- 0.06858 0.07973 0.08617 0.09701 0.12854 Eigenvalues --- 0.15674 0.15945 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16005 Eigenvalues --- 0.16022 0.16072 0.16158 0.16363 0.17709 Eigenvalues --- 0.18148 0.19339 0.20898 0.22038 0.22155 Eigenvalues --- 0.22497 0.22887 0.23233 0.23610 0.23928 Eigenvalues --- 0.24189 0.24307 0.24641 0.24983 0.25000 Eigenvalues --- 0.25021 0.25023 0.25362 0.25604 0.25724 Eigenvalues --- 0.26770 0.27019 0.28322 0.28860 0.29533 Eigenvalues --- 0.30016 0.32202 0.34173 0.34579 0.34740 Eigenvalues --- 0.34791 0.34825 0.34997 0.35127 0.35466 Eigenvalues --- 0.35611 0.35646 0.35674 0.35706 0.35762 Eigenvalues --- 0.35797 0.35946 0.36129 0.36237 0.36709 Eigenvalues --- 0.37543 0.38510 0.41110 0.41498 0.42158 Eigenvalues --- 0.42262 0.42805 0.43658 0.45193 0.45682 Eigenvalues --- 0.46337 0.46424 0.46508 0.46793 0.47149 Eigenvalues --- 0.47991 0.48178 0.48497 0.49208 0.50602 Eigenvalues --- 0.51401 0.51868 0.53359 0.54209 0.59105 Eigenvalues --- 0.64304 0.64594 1.31285 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-4.37571442D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.60597 -0.21311 -0.15050 -0.03359 -0.10721 RFO-DIIS coefs: -0.15940 0.02622 0.01272 0.03681 -0.01792 Iteration 1 RMS(Cart)= 0.00966531 RMS(Int)= 0.00002115 Iteration 2 RMS(Cart)= 0.00004128 RMS(Int)= 0.00000074 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000074 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30412 0.00011 -0.00054 0.00032 -0.00022 3.30390 R2 3.25898 -0.00004 -0.00011 -0.00005 -0.00016 3.25882 R3 2.58372 -0.00001 0.00007 -0.00000 0.00007 2.58379 R4 2.57365 -0.00002 0.00005 -0.00012 -0.00007 2.57358 R5 2.67902 0.00011 -0.00014 0.00017 0.00003 2.67906 R6 1.84517 0.00002 -0.00016 0.00006 -0.00011 1.84507 R7 2.57119 -0.00005 0.00009 -0.00019 -0.00010 2.57109 R8 2.54823 0.00002 -0.00003 0.00014 0.00011 2.54834 R9 2.75276 0.00009 -0.00010 0.00012 0.00002 2.75278 R10 2.49783 -0.00007 0.00011 -0.00010 0.00001 2.49784 R11 2.57339 0.00013 -0.00010 0.00020 0.00010 2.57348 R12 2.50299 -0.00003 0.00012 -0.00020 -0.00008 2.50291 R13 2.46311 -0.00005 0.00019 -0.00006 0.00013 2.46324 R14 2.61594 0.00004 -0.00003 0.00005 0.00002 2.61596 R15 2.18600 0.00023 -0.00003 0.00012 0.00009 2.18609 R16 2.04017 -0.00002 0.00006 -0.00008 -0.00002 2.04015 R17 2.03832 -0.00002 0.00004 -0.00006 -0.00002 2.03830 R18 2.95194 0.00001 -0.00002 0.00002 0.00000 2.95194 R19 2.05810 -0.00005 -0.00005 -0.00006 -0.00012 2.05798 R20 2.05690 -0.00005 0.00007 -0.00011 -0.00004 2.05686 R21 2.97647 0.00015 -0.00024 0.00067 0.00042 2.97690 R22 2.89700 -0.00003 0.00035 -0.00021 0.00014 2.89714 R23 2.91485 -0.00001 -0.00004 -0.00001 -0.00005 2.91481 R24 2.85495 -0.00001 -0.00011 0.00005 -0.00007 2.85488 R25 2.06119 -0.00004 -0.00005 -0.00008 -0.00013 2.06106 R26 2.06164 -0.00001 0.00000 -0.00003 -0.00003 2.06161 R27 2.06297 -0.00001 -0.00005 0.00000 -0.00005 2.06292 R28 2.06182 -0.00002 0.00005 -0.00005 -0.00000 2.06182 R29 2.59103 -0.00001 0.00016 -0.00004 0.00011 2.59114 R30 2.03731 -0.00001 -0.00000 -0.00003 -0.00004 2.03727 R31 2.78388 0.00004 0.00002 0.00010 0.00013 2.78401 R32 2.69936 -0.00010 -0.00006 -0.00014 -0.00020 2.69916 R33 2.65501 0.00007 0.00014 0.00008 0.00021 2.65522 R34 2.65338 0.00008 0.00012 0.00008 0.00020 2.65358 R35 2.61870 0.00003 -0.00020 0.00008 -0.00012 2.61858 R36 2.04594 -0.00003 -0.00006 -0.00005 -0.00010 2.04583 R37 2.65335 0.00005 0.00016 0.00003 0.00019 2.65354 R38 2.04596 -0.00002 0.00004 -0.00005 -0.00001 2.04595 R39 2.65068 0.00004 -0.00001 0.00003 0.00002 2.65071 R40 2.62155 0.00002 -0.00007 0.00007 -0.00000 2.62155 R41 2.04625 -0.00002 0.00006 -0.00005 0.00001 2.04626 R42 2.04395 -0.00002 -0.00005 -0.00003 -0.00007 2.04388 R43 2.64324 0.00002 -0.00002 0.00001 -0.00001 2.64323 R44 2.63865 -0.00009 0.00012 -0.00018 -0.00007 2.63858 R45 2.61566 -0.00001 0.00008 -0.00003 0.00006 2.61571 R46 2.04130 0.00002 -0.00005 0.00006 0.00001 2.04131 R47 2.61515 0.00007 -0.00007 0.00014 0.00007 2.61522 R48 2.63129 -0.00008 0.00002 -0.00011 -0.00009 2.63121 R49 2.04487 0.00002 -0.00001 0.00005 0.00004 2.04491 R50 2.61614 0.00005 -0.00010 0.00009 -0.00001 2.61613 R51 2.04557 -0.00002 0.00001 -0.00003 -0.00003 2.04555 A1 1.55991 -0.00004 0.00014 -0.00013 0.00001 1.55992 A2 1.87239 0.00004 -0.00011 0.00047 0.00036 1.87275 A3 1.90595 0.00007 -0.00030 0.00038 0.00008 1.90603 A4 2.11808 -0.00010 0.00113 -0.00058 0.00055 2.11863 A5 2.25909 0.00003 -0.00085 0.00020 -0.00065 2.25845 A6 1.79572 -0.00008 0.00062 -0.00071 -0.00009 1.79563 A7 1.79358 -0.00011 0.00056 -0.00062 -0.00006 1.79352 A8 1.96637 0.00001 -0.00021 0.00014 -0.00008 1.96629 A9 2.00162 0.00011 -0.00074 0.00083 0.00008 2.00171 A10 2.12605 -0.00005 0.00028 -0.00038 -0.00010 2.12595 A11 2.15548 -0.00006 0.00046 -0.00044 0.00002 2.15550 A12 1.92790 0.00001 -0.00014 0.00012 -0.00002 1.92788 A13 2.15110 -0.00006 0.00002 -0.00026 -0.00024 2.15086 A14 2.20414 0.00005 0.00013 0.00014 0.00026 2.20440 A15 1.98780 -0.00004 0.00021 -0.00002 0.00018 1.98798 A16 1.89006 0.00002 -0.00072 0.00024 -0.00048 1.88958 A17 1.85607 0.00001 0.00106 -0.00025 0.00081 1.85688 A18 1.92812 0.00002 -0.00045 0.00017 -0.00028 1.92784 A19 1.90781 0.00001 0.00012 -0.00012 0.00000 1.90781 A20 1.89051 -0.00001 -0.00018 -0.00004 -0.00021 1.89030 A21 1.91372 -0.00000 0.00011 0.00001 0.00012 1.91385 A22 1.92446 -0.00000 -0.00059 0.00053 -0.00006 1.92440 A23 1.86737 0.00002 0.00043 -0.00017 0.00025 1.86762 A24 1.89990 0.00001 0.00005 0.00000 0.00005 1.89995 A25 1.92554 -0.00004 0.00002 -0.00034 -0.00032 1.92522 A26 1.93282 0.00001 -0.00001 -0.00003 -0.00005 1.93277 A27 1.96056 -0.00001 -0.00027 0.00010 -0.00018 1.96038 A28 1.93506 -0.00004 -0.00048 0.00021 -0.00027 1.93478 A29 1.87836 0.00003 0.00037 0.00008 0.00046 1.87882 A30 1.91271 0.00005 -0.00001 0.00024 0.00023 1.91295 A31 1.89230 -0.00002 0.00003 -0.00021 -0.00018 1.89212 A32 1.88242 -0.00001 0.00041 -0.00046 -0.00005 1.88237 A33 1.93566 0.00006 -0.00010 0.00037 0.00027 1.93593 A34 1.91800 -0.00003 -0.00007 -0.00018 -0.00025 1.91775 A35 1.93362 -0.00003 0.00012 -0.00020 -0.00008 1.93354 A36 1.89227 -0.00001 -0.00002 0.00000 -0.00002 1.89225 A37 1.89638 0.00000 -0.00003 0.00013 0.00009 1.89647 A38 1.88670 0.00001 0.00011 -0.00013 -0.00002 1.88668 A39 1.97991 0.00001 0.00014 -0.00006 0.00008 1.97999 A40 2.13864 -0.00014 0.00090 -0.00062 0.00027 2.13892 A41 2.16439 0.00013 -0.00104 0.00066 -0.00037 2.16402 A42 1.93071 0.00005 -0.00016 0.00023 0.00007 1.93078 A43 2.10042 -0.00003 -0.00026 -0.00006 -0.00032 2.10010 A44 2.25188 -0.00003 0.00042 -0.00016 0.00026 2.25213 A45 1.98782 -0.00003 0.00011 -0.00018 -0.00007 1.98774 A46 2.09008 0.00003 -0.00015 0.00014 -0.00000 2.09007 A47 2.20518 -0.00000 0.00004 0.00004 0.00008 2.20526 A48 2.11498 0.00001 0.00005 0.00005 0.00010 2.11508 A49 2.09806 0.00000 0.00002 0.00002 0.00004 2.09810 A50 2.07014 -0.00001 -0.00007 -0.00008 -0.00015 2.06999 A51 2.11118 0.00000 0.00005 0.00004 0.00009 2.11127 A52 2.09970 0.00001 0.00029 -0.00003 0.00026 2.09997 A53 2.07221 -0.00001 -0.00033 -0.00001 -0.00034 2.07187 A54 2.09206 -0.00003 -0.00001 -0.00005 -0.00007 2.09199 A55 2.09701 -0.00001 -0.00009 -0.00002 -0.00011 2.09691 A56 2.09409 0.00004 0.00010 0.00008 0.00018 2.09427 A57 2.09607 -0.00002 -0.00004 -0.00005 -0.00009 2.09598 A58 2.09710 -0.00003 0.00003 -0.00005 -0.00003 2.09707 A59 2.09002 0.00005 0.00002 0.00010 0.00012 2.09014 A60 2.09235 -0.00004 -0.00001 -0.00010 -0.00011 2.09223 A61 2.09359 0.00004 0.00008 0.00011 0.00019 2.09378 A62 2.09724 0.00000 -0.00007 -0.00001 -0.00007 2.09717 A63 2.11059 0.00002 0.00003 0.00009 0.00013 2.11072 A64 2.08550 -0.00001 0.00012 -0.00007 0.00004 2.08555 A65 2.08706 -0.00002 -0.00015 -0.00002 -0.00017 2.08689 A66 2.10082 -0.00000 0.00020 -0.00011 0.00010 2.10092 A67 2.14902 0.00001 -0.00012 0.00010 -0.00002 2.14900 A68 2.03331 -0.00001 -0.00008 0.00000 -0.00008 2.03323 A69 2.09254 0.00004 -0.00006 0.00015 0.00009 2.09263 A70 2.09073 0.00001 -0.00007 0.00007 0.00000 2.09073 A71 2.09991 -0.00006 0.00014 -0.00023 -0.00009 2.09982 A72 2.06406 0.00001 -0.00001 0.00004 0.00002 2.06409 A73 2.07108 0.00006 -0.00008 0.00019 0.00011 2.07119 A74 2.14804 -0.00006 0.00009 -0.00023 -0.00013 2.14791 A75 2.05477 0.00002 -0.00002 0.00009 0.00008 2.05484 A76 2.10830 0.00000 -0.00003 -0.00003 -0.00006 2.10824 A77 2.12012 -0.00002 0.00004 -0.00006 -0.00002 2.12011 A78 2.08068 0.00001 -0.00007 0.00003 -0.00004 2.08064 A79 2.11684 -0.00002 0.00004 -0.00008 -0.00004 2.11680 A80 2.08567 0.00001 0.00003 0.00005 0.00008 2.08575 A81 2.08214 0.00001 -0.00011 0.00007 -0.00003 2.08210 A82 2.04401 -0.00002 -0.00002 -0.00003 -0.00005 2.04396 A83 2.15703 0.00001 0.00013 -0.00004 0.00008 2.15712 A84 3.14158 -0.00001 0.00061 -0.00033 0.00028 3.14186 A85 3.14328 -0.00008 0.00175 -0.00387 -0.00212 3.14115 D1 -0.00091 0.00001 0.00083 0.00019 0.00102 0.00010 D2 3.11765 -0.00000 0.00101 -0.00075 0.00026 3.11791 D3 0.00668 -0.00001 -0.00113 -0.00023 -0.00137 0.00531 D4 -3.11667 -0.00002 -0.00114 -0.00040 -0.00155 -3.11822 D5 1.32815 -0.00001 0.00407 -0.00150 0.00256 1.33072 D6 -0.76351 -0.00002 0.00431 -0.00184 0.00246 -0.76105 D7 -2.86668 -0.00004 0.00440 -0.00200 0.00240 -2.86427 D8 -0.00436 -0.00000 -0.00046 0.00008 -0.00038 -0.00473 D9 -3.13548 -0.00002 0.00212 -0.00078 0.00135 -3.13414 D10 0.00437 -0.00000 0.00052 -0.00019 0.00033 0.00471 D11 -3.12730 0.00002 -0.00030 0.00044 0.00014 -3.12716 D12 3.13439 0.00001 -0.00231 0.00075 -0.00156 3.13283 D13 0.00272 0.00003 -0.00313 0.00138 -0.00175 0.00096 D14 -1.61283 0.00001 0.00504 0.00011 0.00515 -1.60768 D15 2.51797 0.00000 0.00602 -0.00028 0.00575 2.52372 D16 0.48945 0.00001 0.00604 -0.00023 0.00581 0.49526 D17 1.54156 -0.00001 0.00818 -0.00094 0.00724 1.54880 D18 -0.61082 -0.00001 0.00916 -0.00132 0.00784 -0.60298 D19 -2.63934 -0.00001 0.00918 -0.00127 0.00791 -2.63144 D20 0.00308 0.00000 0.00025 0.00006 0.00031 0.00339 D21 3.13745 0.00000 0.00008 0.00013 0.00021 3.13767 D22 -0.00057 -0.00000 0.00005 -0.00017 -0.00012 -0.00069 D23 -3.13481 -0.00000 0.00022 -0.00024 -0.00002 -3.13483 D24 -0.00232 0.00000 -0.00034 0.00021 -0.00013 -0.00245 D25 3.12899 -0.00002 0.00051 -0.00044 0.00007 3.12906 D26 -0.00515 -0.00000 -0.00028 -0.00009 -0.00037 -0.00552 D27 -3.12332 0.00001 -0.00050 0.00088 0.00039 -3.12293 D28 0.01058 -0.00001 -0.00063 -0.00010 -0.00072 0.00986 D29 3.13701 -0.00000 -0.00040 -0.00011 -0.00051 3.13650 D30 0.95962 -0.00000 0.00593 -0.00131 0.00462 0.96424 D31 3.06624 0.00000 0.00530 -0.00066 0.00465 3.07088 D32 -1.09273 -0.00000 0.00533 -0.00091 0.00442 -1.08831 D33 3.09117 0.00000 0.00479 -0.00088 0.00391 3.09508 D34 -1.08541 0.00001 0.00417 -0.00023 0.00394 -1.08147 D35 1.03881 0.00000 0.00419 -0.00048 0.00372 1.04253 D36 -1.11337 0.00000 0.00437 -0.00090 0.00348 -1.10990 D37 0.99324 0.00001 0.00375 -0.00024 0.00351 0.99674 D38 3.11746 0.00000 0.00377 -0.00049 0.00328 3.12074 D39 -1.09237 -0.00003 -0.00017 -0.00011 -0.00029 -1.09265 D40 1.05428 -0.00000 -0.00073 0.00042 -0.00031 1.05397 D41 3.10917 -0.00002 -0.00028 0.00003 -0.00025 3.10892 D42 3.09082 -0.00004 0.00002 -0.00046 -0.00043 3.09039 D43 -1.04571 -0.00001 -0.00053 0.00008 -0.00046 -1.04617 D44 1.00917 -0.00002 -0.00009 -0.00031 -0.00040 1.00878 D45 0.97104 -0.00000 -0.00003 -0.00002 -0.00004 0.97100 D46 3.11769 0.00003 -0.00058 0.00052 -0.00007 3.11762 D47 -1.11061 0.00001 -0.00014 0.00013 -0.00001 -1.11062 D48 -0.01530 0.00001 -0.00082 0.00005 -0.00077 -0.01607 D49 3.13546 0.00001 -0.00150 0.00056 -0.00094 3.13453 D50 2.06544 -0.00001 -0.00042 -0.00023 -0.00065 2.06479 D51 -1.06698 -0.00000 -0.00110 0.00029 -0.00082 -1.06780 D52 -2.11313 -0.00001 -0.00036 -0.00046 -0.00082 -2.11396 D53 1.03763 -0.00000 -0.00104 0.00005 -0.00099 1.03664 D54 1.03349 -0.00001 -0.00025 0.00087 0.00062 1.03412 D55 3.12548 0.00000 -0.00039 0.00100 0.00061 3.12609 D56 -1.07393 -0.00003 -0.00022 0.00060 0.00038 -1.07356 D57 -1.12567 0.00001 0.00057 0.00036 0.00093 -1.12474 D58 0.96632 0.00002 0.00043 0.00048 0.00091 0.96723 D59 3.05009 -0.00001 0.00060 0.00009 0.00068 3.05078 D60 3.10697 0.00001 0.00007 0.00089 0.00096 3.10793 D61 -1.08422 0.00002 -0.00007 0.00102 0.00095 -1.08328 D62 0.99955 -0.00001 0.00009 0.00062 0.00072 1.00026 D63 2.32062 0.00002 -0.00613 0.00190 -0.00423 2.31639 D64 -0.84647 0.00001 -0.00592 0.00086 -0.00506 -0.85152 D65 -1.78851 0.00002 -0.00682 0.00234 -0.00448 -1.79299 D66 1.32759 0.00000 -0.00660 0.00129 -0.00531 1.32228 D67 0.26821 0.00001 -0.00656 0.00196 -0.00460 0.26361 D68 -2.89887 -0.00000 -0.00634 0.00091 -0.00542 -2.90430 D69 -0.01104 0.00001 0.00124 0.00024 0.00147 -0.00956 D70 -3.13628 0.00001 0.00100 0.00025 0.00125 -3.13504 D71 3.11030 0.00002 0.00124 0.00043 0.00167 3.11196 D72 -0.01495 0.00001 0.00100 0.00044 0.00144 -0.01351 D73 2.89568 0.00005 0.01105 0.00290 0.01395 2.90964 D74 -0.24918 0.00005 0.01088 0.00284 0.01372 -0.23547 D75 -0.26312 0.00005 0.01130 0.00289 0.01419 -0.24893 D76 2.87520 0.00005 0.01113 0.00282 0.01395 2.88915 D77 3.12973 0.00000 0.00029 0.00010 0.00039 3.13012 D78 -0.02622 0.00002 0.00100 0.00044 0.00145 -0.02477 D79 -0.00864 0.00000 0.00045 0.00017 0.00062 -0.00802 D80 3.11860 0.00002 0.00117 0.00051 0.00168 3.12028 D81 -3.13172 -0.00000 -0.00030 -0.00003 -0.00033 -3.13205 D82 0.00200 -0.00000 -0.00014 -0.00002 -0.00015 0.00184 D83 0.00668 -0.00000 -0.00046 -0.00009 -0.00056 0.00612 D84 3.14040 -0.00000 -0.00030 -0.00008 -0.00038 3.14002 D85 0.00511 -0.00000 -0.00012 -0.00017 -0.00029 0.00482 D86 3.13874 0.00000 0.00020 0.00004 0.00023 3.13897 D87 -3.12235 -0.00002 -0.00084 -0.00051 -0.00135 -3.12369 D88 0.01128 -0.00001 -0.00052 -0.00030 -0.00082 0.01046 D89 3.13987 0.00000 0.00004 0.00011 0.00014 3.14002 D90 0.00051 0.00000 -0.00020 0.00010 -0.00010 0.00041 D91 0.00623 -0.00000 -0.00028 -0.00010 -0.00038 0.00586 D92 -3.13313 -0.00000 -0.00052 -0.00011 -0.00062 -3.13375 D93 3.14139 -0.00000 -0.00005 -0.00003 -0.00008 3.14130 D94 0.00252 0.00000 -0.00010 -0.00000 -0.00010 0.00242 D95 -0.00243 -0.00000 0.00018 -0.00003 0.00016 -0.00227 D96 -3.14130 0.00000 0.00014 0.00000 0.00014 -3.14116 D97 -0.00123 0.00000 0.00015 0.00003 0.00018 -0.00106 D98 -3.13495 0.00000 -0.00002 0.00002 0.00000 -3.13494 D99 3.13763 -0.00000 0.00020 -0.00000 0.00019 3.13782 D100 0.00392 -0.00000 0.00003 -0.00002 0.00002 0.00393 D101 -3.13367 0.00000 -0.00049 0.00032 -0.00017 -3.13385 D102 0.01023 0.00001 -0.00050 0.00055 0.00004 0.01028 D103 -0.00067 -0.00000 0.00014 -0.00016 -0.00001 -0.00068 D104 -3.13994 0.00001 0.00013 0.00007 0.00020 -3.13974 D105 -0.00579 -0.00001 0.00051 -0.00040 0.00011 -0.00568 D106 3.13502 -0.00000 0.00051 -0.00028 0.00023 3.13525 D107 -3.13854 -0.00000 -0.00014 0.00009 -0.00005 -3.13859 D108 0.00227 0.00000 -0.00014 0.00021 0.00007 0.00234 D109 3.14061 0.00000 -0.00007 0.00008 0.00001 3.14061 D110 -0.00106 -0.00000 -0.00003 -0.00007 -0.00010 -0.00116 D111 -0.00331 -0.00001 -0.00006 -0.00015 -0.00021 -0.00352 D112 3.13820 -0.00001 -0.00002 -0.00029 -0.00031 3.13789 D113 -3.14042 0.00000 -0.00005 0.00010 0.00005 -3.14037 D114 0.00123 -0.00000 0.00010 -0.00013 -0.00003 0.00120 D115 0.00125 0.00001 -0.00009 0.00025 0.00015 0.00140 D116 -3.14029 0.00000 0.00006 0.00001 0.00008 -3.14021 D117 0.00030 -0.00000 0.00009 -0.00019 -0.00010 0.00020 D118 -3.14072 -0.00001 0.00019 -0.00027 -0.00008 -3.14080 D119 -3.14134 0.00000 -0.00006 0.00004 -0.00002 -3.14137 D120 0.00082 -0.00000 0.00003 -0.00004 -0.00001 0.00082 D121 3.13871 0.00000 0.00003 0.00008 0.00011 3.13881 D122 -0.00212 -0.00000 0.00002 -0.00003 -0.00001 -0.00213 D123 -0.00345 0.00001 -0.00007 0.00016 0.00009 -0.00336 D124 3.13891 0.00000 -0.00007 0.00004 -0.00002 3.13889 Item Value Threshold Converged? Maximum Force 0.000226 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.052535 0.001800 NO RMS Displacement 0.009664 0.001200 NO Predicted change in Energy=-1.889721D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.931214 8.081854 6.767384 2 9 0 -1.989597 10.797521 2.722676 3 9 0 2.440183 9.274938 -0.045241 4 8 0 1.115448 8.457852 4.502303 5 7 0 1.100502 11.311118 5.050320 6 7 0 2.124967 11.128697 5.926860 7 7 0 2.594422 12.828308 4.513910 8 7 0 -0.480743 7.372087 6.521055 9 7 0 3.716820 4.007252 11.950016 10 6 0 2.992727 12.057113 5.563286 11 6 0 1.402177 12.331092 4.221366 12 6 0 -0.098029 10.484740 5.101471 13 6 0 -0.035681 9.221803 4.184274 14 6 0 -1.338262 8.364747 4.408606 15 6 0 -1.393621 7.130419 3.485288 16 6 0 -1.451391 7.925317 5.849591 17 6 0 -2.148628 7.349566 8.118380 18 6 0 -0.847532 7.041629 7.814333 19 6 0 2.947643 4.520672 11.255018 20 6 0 0.130404 6.400452 8.710408 21 6 0 -0.104343 6.301842 10.092229 22 6 0 0.812419 5.685825 10.929015 23 6 0 1.998402 5.154962 10.396675 24 6 0 2.248130 5.252124 9.019815 25 6 0 1.322063 5.869057 8.191385 26 6 0 0.094140 9.637626 2.714363 27 6 0 1.219049 9.265793 1.970869 28 6 0 1.330449 9.654370 0.647033 29 6 0 0.368328 10.408066 -0.002186 30 6 0 -0.757509 10.786544 0.724415 31 6 0 -0.868299 10.399608 2.049014 32 1 0 3.935667 12.185559 6.073094 33 1 0 0.739249 12.676971 3.443989 34 1 0 0.927503 7.982020 5.333901 35 1 0 -2.195353 9.001033 4.184814 36 1 0 -2.690841 7.177813 9.034216 37 1 0 -1.004610 6.719493 10.524813 38 1 0 0.619127 5.619413 11.992216 39 1 0 3.161402 4.843563 8.605642 40 1 0 1.516793 5.935753 7.129577 41 1 0 1.996043 8.674265 2.432650 42 1 0 0.492604 10.690485 -1.039382 43 1 0 -1.545678 11.375707 0.273427 44 1 0 -0.952422 11.105835 4.836415 45 1 0 -0.211296 10.171726 6.137761 46 1 0 -0.533355 6.480490 3.651794 47 1 0 -2.301778 6.558321 3.684430 48 1 0 -1.405837 7.431569 2.436674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.961971 0.000000 3 F 8.757124 5.440824 0.000000 4 O 4.652681 4.275795 4.806527 0.000000 5 N 5.443454 3.902617 5.648496 2.905456 0.000000 6 N 5.962776 5.225524 6.261131 3.190910 1.360561 7 N 7.624934 5.324081 5.782394 4.613933 2.195768 8 N 2.563056 5.332721 7.434305 2.793218 4.492144 9 N 9.362607 12.799014 13.162998 9.057782 10.382551 10 C 7.235027 5.871898 6.285012 4.195777 2.097655 11 C 6.581528 4.012735 5.349903 3.893986 1.348526 12 C 4.071372 3.055245 5.864706 2.437172 1.456706 13 C 4.044263 2.904641 4.901175 1.417696 2.531044 14 C 2.860307 3.030674 5.911163 2.457263 3.878204 15 C 3.747210 3.792677 5.635747 3.015265 5.113533 16 C 1.748349 4.279815 7.191305 2.947447 4.314469 17 C 1.724493 6.405256 9.560802 4.995848 5.971911 18 C 2.553409 6.429308 8.807362 4.102258 5.446387 19 C 8.208644 11.686575 12.270143 8.028542 9.381917 20 C 3.996994 7.725384 9.500480 4.786580 6.200965 21 C 4.713197 8.836041 10.866564 6.114208 7.208698 22 C 6.088917 10.066018 11.660430 7.005611 8.141619 23 C 6.785246 10.326319 11.234010 6.814126 8.202925 24 C 6.317153 9.400198 9.919434 5.653988 7.333849 25 C 5.001462 8.072399 8.982885 4.511528 6.287400 26 C 5.291519 2.384824 3.640175 2.373113 3.044673 27 C 6.452361 3.634118 2.357106 2.659259 3.698706 28 C 7.621894 4.078944 1.361882 4.042398 4.710268 29 C 7.881962 3.624412 2.361866 4.965072 5.184535 30 C 6.968344 2.347596 3.619745 4.816971 4.737177 31 C 5.647178 1.367284 4.073921 3.704631 3.703359 32 H 8.029725 6.946992 6.938458 4.931209 3.138291 33 H 6.755172 3.391050 5.161563 4.366065 2.139243 34 H 4.117589 4.822345 5.735416 0.976368 3.345630 35 H 2.838318 2.325414 6.281447 3.370051 4.116825 36 H 2.452263 7.309553 10.637757 6.055128 6.879675 37 H 4.436902 8.858547 11.407144 6.617188 7.448798 38 H 6.779927 10.933555 12.711392 8.025078 8.989836 39 H 7.140426 9.828107 9.746539 5.838356 7.662694 40 H 4.951939 7.439915 7.967485 3.663964 5.778508 41 H 6.589289 4.525224 2.588051 2.259590 3.821934 42 H 8.914768 4.508421 2.604833 6.006901 6.151358 43 H 7.412196 2.555422 4.516842 5.786091 5.461240 44 H 4.097404 2.374591 6.220330 3.376319 2.074221 45 H 3.487398 3.900869 6.787052 2.715205 2.049769 46 H 4.245115 4.649802 5.506263 2.711434 5.287753 47 H 3.495991 4.358124 6.616393 3.994317 6.002520 48 H 4.637316 3.428149 4.934549 3.417156 5.306956 6 7 8 9 10 6 N 0.000000 7 N 2.259533 0.000000 8 N 4.610305 6.576899 0.000000 9 N 9.461891 11.591655 7.642989 0.000000 10 C 1.321798 1.361829 5.910312 10.301208 0.000000 11 C 2.208367 1.324482 5.781495 11.592063 2.098967 12 C 2.457165 3.617572 3.442426 10.169243 3.498343 13 C 3.367677 4.475821 3.013316 10.078669 4.371717 14 C 4.683852 5.949829 2.486594 10.070476 5.807264 15 C 5.859007 7.030540 3.179250 10.369301 6.915956 16 C 4.801870 6.495534 1.303489 8.903753 6.074858 17 C 6.111318 8.093536 2.309501 7.762472 7.424489 18 C 5.394666 7.498365 1.384306 6.866195 6.705958 19 C 8.528310 10.704397 6.503446 1.156830 9.444353 20 C 5.838041 8.062214 2.472012 5.393037 7.077788 21 C 6.754158 8.999762 3.747050 4.828851 7.951497 22 C 7.507942 9.764433 4.893451 3.506508 8.610348 23 C 7.461955 9.687228 5.107077 2.585163 8.484693 24 C 6.641962 8.821659 4.264364 3.506114 7.668761 25 C 5.782434 7.973324 2.880836 4.829957 6.927486 26 C 4.082608 4.435113 4.466996 11.407112 4.729914 27 C 4.465530 4.588052 5.213407 11.553116 4.882915 28 C 5.539085 5.159869 6.556932 12.858543 5.718906 29 C 6.225646 5.586429 7.245051 13.965599 6.370346 30 C 5.957447 5.455686 6.733212 13.856138 6.252463 31 C 4.952665 4.895378 5.414354 12.645765 5.477677 32 H 2.101660 2.154790 6.547889 10.073272 1.079601 33 H 3.237594 2.146928 6.252880 12.505297 3.154966 34 H 3.418640 5.190136 1.940234 8.206830 4.574293 35 H 5.121214 6.139892 3.324360 10.963120 6.177053 36 H 6.961118 8.960762 3.352351 7.720911 8.255779 37 H 7.097641 9.295246 4.090281 5.628442 8.311778 38 H 8.331166 10.573316 5.849375 3.492355 9.402612 39 H 6.910353 8.989988 4.899404 3.491811 7.830689 40 H 5.364986 7.450524 2.534464 5.638782 6.488659 41 H 4.272044 4.684631 4.954310 10.738825 4.715710 42 H 7.168345 6.310862 8.313806 14.959467 7.191211 43 H 6.745068 6.101817 7.496392 14.776019 7.003145 44 H 3.264952 3.956137 4.123271 11.081291 4.122799 45 H 2.533456 4.191225 2.838572 9.338798 3.761711 46 H 5.817940 7.128886 3.005058 9.645796 6.869191 47 H 6.746325 7.998346 3.467683 10.538092 7.861209 48 H 6.190051 7.031484 4.188258 11.334516 7.107653 11 12 13 14 15 11 C 0.000000 12 C 2.536576 0.000000 13 C 3.425856 1.562097 0.000000 14 C 4.824620 2.551982 1.575306 0.000000 15 C 5.950236 3.942344 2.589686 1.542449 0.000000 16 C 5.495892 2.990305 2.541338 1.510739 2.495021 17 C 7.253312 4.809991 4.842211 3.930611 4.699319 18 C 6.778570 4.447065 4.311565 3.686520 4.364256 19 C 10.623718 9.094635 8.999794 8.945348 9.275024 20 C 7.545952 5.455091 5.336056 4.951861 5.491574 21 C 8.549181 6.511862 6.590510 6.171037 6.782363 22 C 9.460441 7.603866 7.662503 7.370059 7.896995 23 C 9.486135 7.800048 7.698742 7.569215 7.948303 24 C 8.593750 6.945370 6.660076 6.619205 6.886315 25 C 7.584548 5.733129 5.398270 5.255018 5.577933 26 C 3.352131 2.540239 1.533101 2.557822 3.015600 27 C 3.807142 3.608490 2.544689 3.646134 3.698559 28 C 4.466077 4.751008 3.816477 4.789006 4.674032 29 C 4.754500 5.125493 4.369999 5.151960 5.099991 30 C 4.390734 4.436735 3.865239 4.446981 4.625399 31 C 3.688469 3.149294 2.576783 3.151064 3.609217 32 H 3.141440 4.484143 5.303121 6.721863 7.787971 33 H 1.078620 2.873005 3.617557 4.882808 5.942650 34 H 4.514142 2.714655 1.945875 2.477164 3.087104 35 H 4.902331 2.727712 2.170927 1.090664 2.152048 36 H 8.153074 5.755426 5.894889 4.963320 5.698740 37 H 8.775883 6.664205 6.884971 6.342411 7.062231 38 H 10.297860 8.465702 8.623802 8.299360 8.871422 39 H 8.853239 7.397702 6.995629 7.089486 7.224678 40 H 7.026464 5.235853 4.677939 4.631958 4.814414 41 H 4.113948 3.845200 2.737861 3.888161 3.870572 42 H 5.585194 6.172621 5.451852 6.200138 6.058428 43 H 5.018848 5.118545 4.713184 5.119434 5.325564 44 H 2.724643 1.089036 2.194374 2.800974 4.221864 45 H 3.307375 1.088441 2.179290 2.743210 4.205123 46 H 6.188719 4.280782 2.836550 2.184277 1.090958 47 H 6.879860 4.720305 3.532588 2.171628 1.091652 48 H 5.922448 4.258328 2.852433 2.182637 1.091069 16 17 18 19 20 16 C 0.000000 17 C 2.442341 0.000000 18 C 2.237355 1.371175 0.000000 19 C 7.756401 6.619148 5.709369 0.000000 20 C 3.607154 2.538760 1.473234 4.236207 0.000000 21 C 4.738163 3.028680 2.507673 3.720117 1.405084 22 C 5.995056 4.408571 3.780858 2.454189 2.428591 23 C 6.344439 5.215819 4.281045 1.428333 2.807874 24 C 5.557224 4.954122 3.773412 2.453665 2.428817 25 C 4.171841 3.773981 2.494842 3.721088 1.404214 26 C 3.892341 6.282405 5.799623 10.357050 6.814188 27 C 4.896184 7.266709 6.585114 10.568805 7.403831 28 C 6.147753 8.557868 7.933486 11.895357 8.777591 29 C 6.612013 9.035103 8.597045 12.962983 9.593064 30 C 5.910628 8.271562 8.018692 12.801676 9.154358 31 C 4.572363 6.912250 6.671982 11.570385 7.833570 32 H 6.871682 8.036707 7.236775 9.304785 7.409650 33 H 5.758823 7.653169 7.305810 11.507146 8.215872 34 H 2.434808 4.197130 3.191806 7.149932 3.812810 35 H 2.117103 4.266434 4.339273 9.824043 5.714295 36 H 3.498119 1.078078 2.214600 6.617013 2.944243 37 H 4.848848 2.738009 2.734072 4.581301 2.163819 38 H 6.880123 5.065620 4.650645 2.678185 3.408686 39 H 6.194423 5.891849 4.639958 2.677526 3.409080 40 H 3.795635 4.051161 2.698497 4.590103 2.153380 41 H 4.911335 7.159654 6.301899 9.797554 6.932610 42 H 7.673541 10.099626 9.669456 13.973049 10.658047 43 H 6.558024 8.838361 8.725645 13.703166 9.937054 44 H 3.375084 5.129499 5.039520 9.988661 6.190393 45 H 2.582099 3.954832 3.607381 8.252250 4.577967 46 H 2.785790 4.828539 4.211925 8.588786 5.102603 47 H 2.698102 4.506599 4.405055 9.435160 5.585775 48 H 3.448748 5.730641 5.420606 10.256184 6.540870 21 22 23 24 25 21 C 0.000000 22 C 1.385691 0.000000 23 C 2.414448 1.404193 0.000000 24 C 2.790360 2.427840 1.402693 0.000000 25 C 2.415605 2.790685 2.414677 1.387264 0.000000 26 C 8.099367 9.144022 9.096065 7.976906 6.760745 27 C 8.746020 9.655563 9.407472 8.176564 7.088248 28 C 10.124712 11.033442 10.758548 9.503967 8.440730 29 C 10.907874 11.915869 11.763866 10.560015 9.415245 30 C 10.406494 11.515896 11.526595 10.415246 9.179431 31 C 9.059173 10.193084 10.266826 9.208735 7.940548 32 H 8.191047 8.693744 8.477950 7.720328 7.156555 33 H 9.249487 10.242416 10.320171 9.407174 8.320165 34 H 5.150669 6.049054 5.896674 4.773087 3.575683 35 H 6.823159 8.094537 8.424194 7.561488 6.183373 36 H 2.928598 4.253130 5.285567 5.301125 4.304255 37 H 1.082609 2.129188 3.388548 3.872791 3.403166 38 H 2.144545 1.082668 2.159598 3.409357 3.873339 39 H 3.873191 3.409573 2.158086 1.082833 2.146255 40 H 3.396971 3.872251 3.393451 2.138972 1.081575 41 H 8.289099 9.084050 8.706963 7.427338 6.441000 42 H 11.980371 12.976572 12.794251 11.569144 10.447069 43 H 11.145869 12.307595 12.399125 11.330955 10.061868 44 H 7.170855 8.343317 8.662375 7.874662 6.622156 45 H 5.534009 6.642847 6.941832 6.209469 5.008146 46 H 6.457180 7.443154 7.325315 6.169376 4.942097 47 H 6.778966 7.933692 8.094146 7.132612 5.824084 48 H 7.847146 8.949197 8.951726 7.838317 6.557407 26 27 28 29 30 26 C 0.000000 27 C 1.398737 0.000000 28 C 2.408857 1.384176 0.000000 29 C 2.836970 2.433405 1.383914 0.000000 30 C 2.450554 2.788031 2.376421 1.392374 0.000000 31 C 1.396279 2.376692 2.712088 2.395149 1.384398 32 H 5.703539 5.721302 6.529641 7.265976 7.252001 33 H 3.191573 3.746522 4.160360 4.142661 3.634568 34 H 3.208972 3.611517 4.992579 5.888310 5.652609 35 H 2.794504 4.077964 5.037263 5.107169 4.150880 36 H 7.331258 8.338932 9.625432 10.072220 9.263558 37 H 8.409868 9.197732 10.565820 11.238694 10.613660 38 H 10.124238 10.680983 12.062340 12.917422 12.472278 39 H 8.191355 8.206648 9.478170 10.623543 10.620293 40 H 5.934806 6.147365 7.475709 8.496035 8.350373 41 H 2.150502 1.080216 2.142906 3.403519 3.868054 42 H 3.918915 3.408677 2.149306 1.082119 2.164022 43 H 3.415859 3.869982 3.372637 2.162339 1.082456 44 H 2.784607 4.038861 4.986900 5.063924 4.128981 45 H 3.478247 4.497732 5.726493 6.171772 5.475460 46 H 3.352616 3.695178 4.751407 5.439711 5.211708 47 H 4.020395 4.760559 5.657241 5.961640 5.387423 48 H 2.682113 3.235951 3.953595 4.237362 3.822044 31 32 33 34 35 31 C 0.000000 32 H 6.516205 0.000000 33 H 3.117138 4.167825 0.000000 34 H 4.456469 5.221609 5.064561 0.000000 35 H 2.877278 7.162137 4.761641 3.480088 0.000000 36 H 7.905357 8.817958 8.559025 5.237509 5.204454 37 H 9.241266 8.608253 9.416510 5.680899 6.842433 38 H 11.132384 9.441913 11.085836 7.071787 8.961706 39 H 9.491970 7.805010 9.688744 5.054157 8.094634 40 H 7.171247 6.784333 7.722186 2.785485 5.643368 41 H 3.365774 5.417025 4.315552 3.168318 4.554630 42 H 3.387456 8.042217 4.909947 6.938563 6.113230 43 H 2.136427 8.021043 4.119058 6.575874 4.621699 44 H 2.876706 5.156412 2.696121 3.679651 2.529753 45 H 4.147461 4.610532 3.799499 2.595740 3.020100 46 H 4.247420 7.640855 6.329225 2.686667 3.065858 47 H 4.414175 8.733684 6.836925 3.895629 2.495707 48 H 3.041132 8.022196 5.755894 3.760505 2.478416 36 37 38 39 40 36 H 0.000000 37 H 2.296805 0.000000 38 H 4.704707 2.449484 0.000000 39 H 6.315152 4.955602 4.305111 0.000000 40 H 4.782735 4.301087 4.954910 2.465032 0.000000 41 H 8.233282 8.849190 10.129824 7.357865 5.458045 42 H 11.133309 12.318322 13.984075 11.590318 9.507278 43 H 9.781878 11.272267 13.234474 11.586686 9.272465 44 H 6.006080 7.183356 9.152928 8.387292 6.171334 45 H 4.847795 5.638572 7.462427 6.771621 4.681182 46 H 5.840503 6.893302 8.463588 6.393072 4.073675 47 H 5.399569 6.964156 8.856215 7.550169 5.180552 48 H 6.726306 8.129332 9.934424 8.100223 5.727354 41 42 43 44 45 41 H 0.000000 42 H 4.287246 0.000000 43 H 4.950132 2.519442 0.000000 44 H 4.514871 6.065114 4.609299 0.000000 45 H 4.565367 7.230212 6.133559 1.765029 0.000000 46 H 3.563259 6.386218 6.033349 4.792991 4.461948 47 H 4.951307 6.870062 5.950952 4.881364 4.842070 48 H 3.621753 5.129091 4.500601 4.411867 4.757461 46 47 48 46 H 0.000000 47 H 1.770436 0.000000 48 H 1.772652 1.766966 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2255640 0.0704404 0.0648806 Standard basis: 6-311++G(d,p) (5D, 7F) 809 basis functions, 1283 primitive gaussians, 840 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3100.4277835853 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.01D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.34D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-94581.chk" B after Tr= -0.013283 0.000265 0.001246 Rot= 1.000000 0.000038 -0.000142 0.000332 Ang= 0.04 deg. ExpMin= 3.60D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 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= 40892592. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2925. Iteration 1 A*A^-1 deviation from orthogonality is 2.46D-15 for 2754 2738. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1629. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3146 1533. Error on total polarization charges = 0.02239 SCF Done: E(RB3LYP) = -1795.82722106 A.U. after 12 cycles NFock= 12 Conv=0.13D-08 -V/T= 2.0034 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000125094 0.000074556 0.000080601 2 9 0.000009040 0.000004456 -0.000018263 3 9 -0.000009025 -0.000000560 0.000018821 4 8 0.000041804 -0.000031238 -0.000058365 5 7 0.000015013 0.000197725 0.000024426 6 7 0.000028869 -0.000036142 0.000045439 7 7 0.000042205 0.000098109 -0.000106653 8 7 -0.000148186 0.000098335 0.000000074 9 7 0.000062957 -0.000089031 0.000087396 10 6 -0.000126638 -0.000124223 0.000065620 11 6 0.000102238 -0.000052160 -0.000038643 12 6 -0.000072544 -0.000113278 -0.000023882 13 6 0.000032599 0.000086816 -0.000097926 14 6 -0.000207419 -0.000047918 -0.000021290 15 6 0.000044754 0.000007065 -0.000005092 16 6 0.000369413 -0.000141015 -0.000065226 17 6 -0.000006375 -0.000018425 -0.000113080 18 6 0.000026121 -0.000018269 0.000094951 19 6 -0.000053903 0.000129089 -0.000118624 20 6 -0.000021415 0.000022638 -0.000022905 21 6 -0.000014956 -0.000006330 -0.000017962 22 6 0.000044277 -0.000024955 0.000040334 23 6 -0.000027612 -0.000035264 0.000036233 24 6 0.000060067 -0.000044391 0.000012094 25 6 -0.000011247 0.000045919 0.000015364 26 6 -0.000089642 0.000017594 0.000038606 27 6 -0.000037002 0.000051409 -0.000012772 28 6 0.000096496 -0.000049095 0.000017677 29 6 -0.000084327 0.000028474 0.000023457 30 6 0.000034184 0.000000408 -0.000065333 31 6 0.000040458 -0.000044818 0.000127155 32 1 -0.000004002 0.000008387 -0.000017752 33 1 -0.000034555 -0.000002817 0.000040428 34 1 0.000006512 0.000008743 0.000048598 35 1 0.000021900 0.000012519 0.000024032 36 1 0.000010803 0.000012752 -0.000005478 37 1 0.000000407 -0.000023200 -0.000004507 38 1 0.000006272 -0.000000010 -0.000021597 39 1 -0.000022520 0.000006927 0.000004924 40 1 -0.000006964 0.000002990 0.000003925 41 1 0.000022173 -0.000024065 -0.000019962 42 1 -0.000008358 0.000008355 -0.000010131 43 1 0.000012985 0.000001395 -0.000003639 44 1 0.000003220 0.000003706 0.000016362 45 1 0.000032620 0.000000618 -0.000010655 46 1 -0.000019147 -0.000011202 -0.000007784 47 1 -0.000019562 -0.000000033 -0.000001135 48 1 -0.000016893 0.000009457 0.000022141 ------------------------------------------------------------------- Cartesian Forces: Max 0.000369413 RMS 0.000064391 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000193179 RMS 0.000033343 Search for a local minimum. Step number 11 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/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= -1.56D-06 DEPred=-1.89D-06 R= 8.28D-01 TightC=F SS= 1.41D+00 RLast= 3.75D-02 DXNew= 7.1352D-01 1.1239D-01 Trust test= 8.28D-01 RLast= 3.75D-02 DXMaxT set to 4.24D-01 ITU= 1 1 1 0 1 0 1 0 -1 1 0 Eigenvalues --- 0.00082 0.00231 0.00280 0.00646 0.00816 Eigenvalues --- 0.00891 0.01041 0.01254 0.01540 0.01649 Eigenvalues --- 0.01762 0.01796 0.01908 0.02044 0.02055 Eigenvalues --- 0.02114 0.02119 0.02144 0.02154 0.02158 Eigenvalues --- 0.02159 0.02188 0.02190 0.02197 0.02203 Eigenvalues --- 0.02228 0.02237 0.02253 0.02270 0.02285 Eigenvalues --- 0.02333 0.02420 0.02466 0.02498 0.02706 Eigenvalues --- 0.02977 0.04284 0.04434 0.04739 0.05089 Eigenvalues --- 0.05389 0.05452 0.05585 0.05745 0.06028 Eigenvalues --- 0.06876 0.07996 0.08641 0.09710 0.12837 Eigenvalues --- 0.15635 0.15921 0.15962 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16002 Eigenvalues --- 0.16008 0.16024 0.16130 0.16507 0.17570 Eigenvalues --- 0.18139 0.19240 0.21038 0.21953 0.22043 Eigenvalues --- 0.22481 0.22898 0.22980 0.23606 0.23804 Eigenvalues --- 0.24213 0.24455 0.24649 0.24976 0.24995 Eigenvalues --- 0.25001 0.25041 0.25369 0.25732 0.26073 Eigenvalues --- 0.26734 0.27375 0.28309 0.28764 0.29553 Eigenvalues --- 0.30223 0.32173 0.34112 0.34591 0.34738 Eigenvalues --- 0.34761 0.34824 0.35079 0.35115 0.35439 Eigenvalues --- 0.35604 0.35646 0.35676 0.35719 0.35776 Eigenvalues --- 0.35778 0.35950 0.36135 0.36240 0.36601 Eigenvalues --- 0.37513 0.37872 0.41021 0.41464 0.42165 Eigenvalues --- 0.42343 0.42814 0.43536 0.45191 0.45703 Eigenvalues --- 0.46386 0.46430 0.46543 0.46802 0.47233 Eigenvalues --- 0.47851 0.48202 0.49012 0.49281 0.50587 Eigenvalues --- 0.51390 0.51623 0.53239 0.54145 0.59134 Eigenvalues --- 0.63968 0.64610 1.30583 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-2.62197558D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.33614 0.32393 -0.51687 -0.27197 -0.15147 RFO-DIIS coefs: 0.15638 0.05691 -0.00293 0.01277 0.05712 Iteration 1 RMS(Cart)= 0.00645708 RMS(Int)= 0.00001868 Iteration 2 RMS(Cart)= 0.00003094 RMS(Int)= 0.00000071 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000071 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30390 0.00012 0.00016 0.00020 0.00036 3.30426 R2 3.25882 -0.00003 -0.00013 -0.00001 -0.00014 3.25868 R3 2.58379 -0.00002 0.00006 -0.00001 0.00005 2.58385 R4 2.57358 -0.00002 -0.00027 -0.00002 -0.00029 2.57329 R5 2.67906 0.00005 -0.00003 -0.00005 -0.00008 2.67898 R6 1.84507 0.00004 -0.00026 0.00013 -0.00013 1.84494 R7 2.57109 -0.00002 -0.00006 0.00002 -0.00005 2.57104 R8 2.54834 -0.00000 0.00017 -0.00005 0.00013 2.54847 R9 2.75278 0.00007 0.00002 0.00003 0.00004 2.75282 R10 2.49784 -0.00006 -0.00003 -0.00006 -0.00009 2.49774 R11 2.57348 0.00009 0.00014 0.00007 0.00021 2.57370 R12 2.50291 -0.00001 -0.00012 0.00003 -0.00009 2.50281 R13 2.46324 -0.00009 -0.00002 -0.00007 -0.00009 2.46314 R14 2.61596 0.00004 0.00000 0.00009 0.00009 2.61605 R15 2.18609 0.00013 0.00010 0.00002 0.00012 2.18621 R16 2.04015 -0.00001 -0.00003 0.00001 -0.00002 2.04013 R17 2.03830 -0.00001 -0.00004 0.00002 -0.00002 2.03827 R18 2.95194 -0.00002 0.00013 -0.00010 0.00003 2.95197 R19 2.05798 -0.00000 -0.00016 0.00007 -0.00009 2.05789 R20 2.05686 -0.00001 -0.00008 0.00001 -0.00007 2.05678 R21 2.97690 0.00007 0.00025 0.00028 0.00053 2.97742 R22 2.89714 -0.00009 0.00035 -0.00047 -0.00012 2.89702 R23 2.91481 -0.00001 -0.00006 -0.00002 -0.00008 2.91473 R24 2.85488 0.00000 -0.00023 0.00024 0.00001 2.85490 R25 2.06106 -0.00002 -0.00016 0.00006 -0.00010 2.06096 R26 2.06161 -0.00001 -0.00002 -0.00003 -0.00005 2.06157 R27 2.06292 0.00002 -0.00009 0.00008 -0.00000 2.06292 R28 2.06182 -0.00002 0.00001 -0.00003 -0.00003 2.06180 R29 2.59114 -0.00001 0.00009 -0.00006 0.00003 2.59117 R30 2.03727 -0.00001 -0.00001 -0.00003 -0.00004 2.03723 R31 2.78401 0.00002 0.00009 0.00004 0.00012 2.78413 R32 2.69916 -0.00003 -0.00023 0.00006 -0.00018 2.69898 R33 2.65522 0.00001 0.00022 -0.00007 0.00015 2.65537 R34 2.65358 -0.00001 0.00026 -0.00014 0.00012 2.65370 R35 2.61858 0.00005 -0.00012 0.00011 -0.00001 2.61857 R36 2.04583 -0.00001 -0.00008 0.00001 -0.00007 2.04576 R37 2.65354 -0.00002 0.00024 -0.00016 0.00009 2.65363 R38 2.04595 -0.00002 -0.00000 -0.00005 -0.00005 2.04590 R39 2.65071 -0.00001 0.00009 -0.00008 0.00001 2.65071 R40 2.62155 0.00004 -0.00006 0.00011 0.00005 2.62160 R41 2.04626 -0.00002 0.00003 -0.00006 -0.00004 2.04622 R42 2.04388 -0.00001 -0.00006 0.00000 -0.00005 2.04383 R43 2.64323 0.00002 0.00002 0.00001 0.00003 2.64326 R44 2.63858 -0.00008 -0.00004 -0.00016 -0.00020 2.63838 R45 2.61571 -0.00004 0.00009 -0.00008 0.00001 2.61572 R46 2.04131 0.00002 0.00000 0.00005 0.00005 2.04136 R47 2.61522 0.00005 0.00013 0.00005 0.00018 2.61540 R48 2.63121 -0.00004 -0.00017 0.00001 -0.00016 2.63105 R49 2.04491 0.00001 0.00005 0.00000 0.00006 2.04497 R50 2.61613 0.00006 0.00001 0.00008 0.00009 2.61622 R51 2.04555 -0.00001 -0.00003 -0.00000 -0.00003 2.04551 A1 1.55992 -0.00003 -0.00012 0.00004 -0.00008 1.55984 A2 1.87275 0.00000 0.00042 -0.00030 0.00012 1.87287 A3 1.90603 0.00004 0.00004 -0.00002 0.00002 1.90605 A4 2.11863 -0.00011 0.00009 -0.00016 -0.00006 2.11857 A5 2.25845 0.00006 -0.00015 0.00019 0.00004 2.25849 A6 1.79563 -0.00006 -0.00001 0.00000 -0.00001 1.79562 A7 1.79352 -0.00008 0.00002 -0.00009 -0.00007 1.79345 A8 1.96629 0.00005 -0.00027 0.00038 0.00011 1.96640 A9 2.00171 0.00008 0.00000 0.00004 0.00004 2.00175 A10 2.12595 -0.00002 -0.00004 0.00009 0.00004 2.12599 A11 2.15550 -0.00006 0.00004 -0.00013 -0.00009 2.15542 A12 1.92788 0.00002 -0.00005 0.00006 0.00002 1.92789 A13 2.15086 -0.00005 -0.00031 -0.00014 -0.00045 2.15041 A14 2.20440 0.00003 0.00035 0.00008 0.00043 2.20483 A15 1.98798 -0.00000 -0.00002 -0.00001 -0.00003 1.98795 A16 1.88958 0.00001 0.00008 -0.00009 -0.00001 1.88958 A17 1.85688 -0.00002 0.00053 -0.00034 0.00020 1.85707 A18 1.92784 0.00000 -0.00019 0.00006 -0.00013 1.92770 A19 1.90781 0.00001 -0.00007 0.00013 0.00006 1.90788 A20 1.89030 0.00000 -0.00033 0.00025 -0.00008 1.89022 A21 1.91385 0.00002 0.00010 0.00013 0.00023 1.91408 A22 1.92440 0.00000 -0.00075 0.00067 -0.00007 1.92432 A23 1.86762 -0.00002 0.00055 -0.00052 0.00003 1.86765 A24 1.89995 -0.00003 -0.00005 0.00008 0.00003 1.89998 A25 1.92522 -0.00001 -0.00015 -0.00017 -0.00032 1.92490 A26 1.93277 0.00004 0.00029 -0.00019 0.00011 1.93288 A27 1.96038 0.00002 -0.00028 0.00014 -0.00013 1.96025 A28 1.93478 -0.00004 -0.00114 0.00095 -0.00019 1.93459 A29 1.87882 0.00000 0.00096 -0.00073 0.00023 1.87905 A30 1.91295 0.00003 0.00034 0.00005 0.00040 1.91334 A31 1.89212 -0.00001 0.00007 -0.00021 -0.00014 1.89198 A32 1.88237 -0.00000 0.00010 -0.00027 -0.00017 1.88220 A33 1.93593 0.00004 0.00024 0.00010 0.00035 1.93627 A34 1.91775 -0.00001 -0.00026 0.00006 -0.00019 1.91756 A35 1.93354 -0.00002 -0.00006 -0.00015 -0.00022 1.93332 A36 1.89225 -0.00001 0.00001 0.00001 0.00002 1.89227 A37 1.89647 0.00000 0.00011 0.00003 0.00014 1.89661 A38 1.88668 0.00000 -0.00005 -0.00005 -0.00010 1.88658 A39 1.97999 -0.00002 0.00022 -0.00029 -0.00006 1.97993 A40 2.13892 -0.00018 0.00005 -0.00061 -0.00056 2.13836 A41 2.16402 0.00019 -0.00026 0.00088 0.00062 2.16463 A42 1.93078 0.00005 0.00004 0.00015 0.00019 1.93097 A43 2.10010 -0.00003 -0.00015 -0.00003 -0.00018 2.09992 A44 2.25213 -0.00003 0.00011 -0.00009 0.00002 2.25215 A45 1.98774 -0.00005 0.00014 -0.00029 -0.00015 1.98759 A46 2.09007 0.00002 -0.00009 0.00012 0.00003 2.09010 A47 2.20526 0.00004 -0.00004 0.00016 0.00012 2.20538 A48 2.11508 0.00004 0.00004 0.00015 0.00018 2.11527 A49 2.09810 -0.00000 -0.00005 0.00004 -0.00001 2.09809 A50 2.06999 -0.00004 0.00002 -0.00019 -0.00017 2.06982 A51 2.11127 0.00001 -0.00000 0.00009 0.00009 2.11136 A52 2.09997 -0.00000 0.00023 -0.00009 0.00014 2.10010 A53 2.07187 -0.00001 -0.00021 -0.00000 -0.00021 2.07166 A54 2.09199 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-0.00052 3.08987 D43 -1.04617 0.00001 -0.00034 0.00009 -0.00024 -1.04641 D44 1.00878 -0.00001 -0.00029 -0.00013 -0.00042 1.00836 D45 0.97100 -0.00000 0.00029 -0.00050 -0.00021 0.97078 D46 3.11762 0.00002 -0.00030 0.00037 0.00007 3.11769 D47 -1.11062 -0.00001 -0.00025 0.00015 -0.00011 -1.11073 D48 -0.01607 0.00000 -0.00052 0.00005 -0.00047 -0.01654 D49 3.13453 0.00002 -0.00080 0.00066 -0.00014 3.13438 D50 2.06479 0.00001 -0.00015 -0.00020 -0.00035 2.06444 D51 -1.06780 0.00002 -0.00044 0.00041 -0.00003 -1.06782 D52 -2.11396 -0.00001 -0.00012 -0.00034 -0.00046 -2.11441 D53 1.03664 0.00000 -0.00041 0.00028 -0.00013 1.03651 D54 1.03412 -0.00001 0.00007 0.00064 0.00071 1.03483 D55 3.12609 0.00000 0.00007 0.00076 0.00083 3.12692 D56 -1.07356 -0.00002 -0.00019 0.00064 0.00045 -1.07311 D57 -1.12474 0.00001 0.00148 -0.00072 0.00076 -1.12398 D58 0.96723 0.00002 0.00148 -0.00060 0.00088 0.96812 D59 3.05078 -0.00000 0.00122 -0.00073 0.00050 3.05127 D60 3.10793 0.00000 0.00114 -0.00031 0.00082 3.10876 D61 -1.08328 0.00001 0.00113 -0.00019 0.00094 -1.08233 D62 1.00026 -0.00001 0.00088 -0.00031 0.00056 1.00082 D63 2.31639 0.00000 -0.00105 0.00106 0.00001 2.31640 D64 -0.85152 0.00002 -0.00022 0.00019 -0.00003 -0.85155 D65 -1.79299 0.00002 -0.00195 0.00194 -0.00001 -1.79300 D66 1.32228 0.00003 -0.00112 0.00108 -0.00005 1.32224 D67 0.26361 0.00002 -0.00162 0.00156 -0.00005 0.26356 D68 -2.90430 0.00004 -0.00079 0.00070 -0.00009 -2.90439 D69 -0.00956 -0.00004 0.00132 -0.00170 -0.00038 -0.00994 D70 -3.13504 -0.00003 0.00097 -0.00118 -0.00021 -3.13525 D71 3.11196 0.00001 0.00114 -0.00005 0.00109 3.11306 D72 -0.01351 0.00001 0.00079 0.00047 0.00126 -0.01225 D73 2.90964 0.00005 0.00786 0.00281 0.01067 2.92030 D74 -0.23547 0.00005 0.00767 0.00288 0.01056 -0.22491 D75 -0.24893 0.00004 0.00823 0.00226 0.01049 -0.23844 D76 2.88915 0.00004 0.00804 0.00234 0.01038 2.89953 D77 3.13012 0.00000 0.00010 0.00023 0.00033 3.13045 D78 -0.02477 0.00001 0.00088 0.00026 0.00114 -0.02362 D79 -0.00802 0.00000 0.00028 0.00016 0.00044 -0.00758 D80 3.12028 0.00001 0.00107 0.00019 0.00125 3.12153 D81 -3.13205 -0.00000 -0.00011 -0.00009 -0.00020 -3.13225 D82 0.00184 -0.00000 -0.00001 -0.00006 -0.00008 0.00176 D83 0.00612 -0.00000 -0.00029 -0.00002 -0.00031 0.00582 D84 3.14002 -0.00000 -0.00020 0.00001 -0.00018 3.13983 D85 0.00482 -0.00000 -0.00007 -0.00018 -0.00025 0.00457 D86 3.13897 -0.00000 0.00023 -0.00013 0.00010 3.13907 D87 -3.12369 -0.00001 -0.00084 -0.00021 -0.00105 -3.12474 D88 0.01046 -0.00001 -0.00055 -0.00016 -0.00070 0.00976 D89 3.14002 -0.00000 0.00002 -0.00005 -0.00004 3.13998 D90 0.00041 -0.00000 -0.00014 0.00006 -0.00008 0.00033 D91 0.00586 -0.00001 -0.00028 -0.00010 -0.00038 0.00547 D92 -3.13375 -0.00000 -0.00044 0.00001 -0.00043 -3.13418 D93 3.14130 0.00001 -0.00002 0.00019 0.00017 3.14147 D94 0.00242 0.00000 -0.00001 0.00005 0.00004 0.00246 D95 -0.00227 0.00000 0.00013 0.00008 0.00021 -0.00206 D96 -3.14116 0.00000 0.00014 -0.00006 0.00008 -3.14107 D97 -0.00106 -0.00000 0.00009 -0.00010 -0.00002 -0.00107 D98 -3.13494 -0.00000 -0.00001 -0.00013 -0.00014 -3.13508 D99 3.13782 0.00000 0.00007 0.00004 0.00012 3.13794 D100 0.00393 0.00000 -0.00002 0.00002 -0.00000 0.00393 D101 -3.13385 0.00001 -0.00018 0.00045 0.00027 -3.13358 D102 0.01028 0.00001 -0.00000 0.00046 0.00045 0.01073 D103 -0.00068 -0.00000 0.00009 -0.00013 -0.00004 -0.00072 D104 -3.13974 0.00000 0.00027 -0.00012 0.00015 -3.13960 D105 -0.00568 -0.00001 0.00024 -0.00068 -0.00044 -0.00612 D106 3.13525 -0.00001 0.00014 -0.00037 -0.00023 3.13502 D107 -3.13859 0.00001 -0.00004 -0.00009 -0.00013 -3.13872 D108 0.00234 0.00000 -0.00014 0.00022 0.00009 0.00242 D109 3.14061 0.00000 0.00000 0.00001 0.00001 3.14062 D110 -0.00116 -0.00000 -0.00007 0.00000 -0.00007 -0.00123 D111 -0.00352 -0.00000 -0.00017 -0.00000 -0.00018 -0.00370 D112 3.13789 -0.00001 -0.00024 -0.00001 -0.00025 3.13764 D113 -3.14037 0.00000 0.00001 0.00004 0.00005 -3.14032 D114 0.00120 -0.00000 -0.00007 0.00001 -0.00006 0.00114 D115 0.00140 0.00000 0.00007 0.00005 0.00012 0.00153 D116 -3.14021 -0.00000 -0.00001 0.00002 0.00002 -3.14020 D117 0.00020 -0.00000 -0.00011 0.00003 -0.00008 0.00013 D118 -3.14080 -0.00001 -0.00010 -0.00004 -0.00014 -3.14094 D119 -3.14137 0.00000 -0.00003 0.00006 0.00003 -3.14133 D120 0.00082 -0.00000 -0.00002 -0.00001 -0.00003 0.00079 D121 3.13881 -0.00000 0.00005 0.00013 0.00018 3.13900 D122 -0.00213 -0.00000 0.00015 -0.00018 -0.00003 -0.00215 D123 -0.00336 -0.00000 0.00005 0.00020 0.00025 -0.00311 D124 3.13889 0.00000 0.00014 -0.00011 0.00003 3.13892 Item Value Threshold Converged? Maximum Force 0.000193 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.038879 0.001800 NO RMS Displacement 0.006458 0.001200 NO Predicted change in Energy=-1.223916D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.930504 8.084759 6.769174 2 9 0 -1.989051 10.797813 2.723384 3 9 0 2.439417 9.273322 -0.045649 4 8 0 1.115512 8.456887 4.502098 5 7 0 1.102048 11.311637 5.047500 6 7 0 2.128937 11.128336 5.920972 7 7 0 2.594656 12.829053 4.507977 8 7 0 -0.480590 7.372860 6.522645 9 7 0 3.715158 4.004430 11.950925 10 6 0 2.995784 12.056868 5.555695 11 6 0 1.401562 12.332248 4.218438 12 6 0 -0.096258 10.485049 5.101134 13 6 0 -0.035169 9.221617 4.184505 14 6 0 -1.338449 8.365370 4.409830 15 6 0 -1.395186 7.131138 3.486535 16 6 0 -1.450834 7.926533 5.851060 17 6 0 -2.148525 7.351394 8.119843 18 6 0 -0.847586 7.042568 7.815957 19 6 0 2.946819 4.519363 11.256011 20 6 0 0.129910 6.400528 8.712003 21 6 0 -0.110417 6.290559 10.092087 22 6 0 0.806250 5.674110 10.928652 23 6 0 1.997725 5.153957 10.397884 24 6 0 2.252969 5.262096 9.022851 25 6 0 1.326957 5.879515 8.194680 26 6 0 0.094207 9.637104 2.714529 27 6 0 1.218742 9.264808 1.970671 28 6 0 1.330141 9.653240 0.646787 29 6 0 0.367964 10.407349 -0.002069 30 6 0 -0.757406 10.786350 0.724827 31 6 0 -0.867987 10.399491 2.049517 32 1 0 3.940216 12.184740 6.062852 33 1 0 0.736086 12.678634 3.443485 34 1 0 0.928234 7.982352 5.334507 35 1 0 -2.195342 9.002026 4.186586 36 1 0 -2.690709 7.180841 9.035896 37 1 0 -1.015404 6.698919 10.523594 38 1 0 0.608454 5.598875 11.990412 39 1 0 3.170386 4.861789 8.609830 40 1 0 1.526025 5.954810 7.134281 41 1 0 1.995589 8.672780 2.432122 42 1 0 0.492034 10.689739 -1.039329 43 1 0 -1.545361 11.375912 0.274029 44 1 0 -0.951146 11.105763 4.836990 45 1 0 -0.208000 10.172655 6.137736 46 1 0 -0.535750 6.480070 3.652713 47 1 0 -2.304055 6.560215 3.685800 48 1 0 -1.407411 7.432537 2.438006 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.961392 0.000000 3 F 8.757313 5.440859 0.000000 4 O 4.652779 4.275754 4.806380 0.000000 5 N 5.444114 3.901336 5.646543 2.906414 0.000000 6 N 5.964960 5.224141 6.256041 3.190121 1.360535 7 N 7.625531 5.321756 5.779519 4.615597 2.195795 8 N 2.563134 5.332930 7.435098 2.793791 4.493858 9 N 9.362929 12.799826 13.164593 9.059114 10.386573 10 C 7.236786 5.869906 6.279549 4.195873 2.097586 11 C 6.581353 4.010728 5.349450 3.896243 1.348592 12 C 4.071449 3.055189 5.864069 2.437349 1.456729 13 C 4.044245 2.904639 4.901067 1.417654 2.531048 14 C 2.860049 3.030538 5.911678 2.457400 3.878549 15 C 3.747307 3.792041 5.636440 3.015391 5.113644 16 C 1.748539 4.279753 7.191597 2.947390 4.315303 17 C 1.724420 6.405077 9.561291 4.996412 5.974031 18 C 2.553520 6.429549 8.808263 4.103134 5.448888 19 C 8.208939 11.687064 12.271312 8.029516 9.385296 20 C 3.997168 7.725909 9.501749 4.787831 6.204243 21 C 4.713151 8.839818 10.870704 6.119138 7.220052 22 C 6.088992 10.069383 11.664341 7.010000 8.152126 23 C 6.785616 10.326928 11.235286 6.815273 8.206453 24 C 6.317823 9.397989 9.917782 5.651346 7.329733 25 C 5.002114 8.069736 8.981009 4.508073 6.281980 26 C 5.291388 2.384803 3.640183 2.373053 3.043444 27 C 6.452470 3.634091 2.357047 2.659231 3.697296 28 C 7.622129 4.079135 1.361726 4.042369 4.708352 29 C 7.881880 3.624372 2.361955 4.964942 5.182157 30 C 6.968147 2.347618 3.619746 4.816845 4.734870 31 C 5.646868 1.367312 4.073929 3.704475 3.701480 32 H 8.032156 6.944913 6.931272 4.930699 3.138224 33 H 6.753353 3.388570 5.164451 4.368956 2.139036 34 H 4.118083 4.822379 5.735535 0.976300 3.346151 35 H 2.837534 2.325590 6.282229 3.370235 4.116826 36 H 2.452060 7.309077 10.638192 6.055653 6.881554 37 H 4.436647 8.865224 11.413687 6.624929 7.466484 38 H 6.779762 10.938638 12.716947 8.031201 9.004627 39 H 7.141177 9.823768 9.742344 5.832726 7.653023 40 H 4.952841 7.434141 7.962299 3.654764 5.764547 41 H 6.589550 4.525258 2.587853 2.259634 3.821280 42 H 8.914729 4.508378 2.604983 6.006810 6.148850 43 H 7.411964 2.555464 4.516806 5.785976 5.458839 44 H 4.096054 2.374744 6.220444 3.376355 2.074200 45 H 3.488559 3.901380 6.786153 2.714932 2.049908 46 H 4.245256 4.649585 5.507427 2.712181 5.288842 47 H 3.496265 4.356915 6.617038 3.994640 6.002647 48 H 4.637264 3.427073 4.935090 3.416857 5.306059 6 7 8 9 10 6 N 0.000000 7 N 2.259621 0.000000 8 N 4.612509 6.579215 0.000000 9 N 9.467125 11.598576 7.643091 0.000000 10 C 1.321750 1.361942 5.912706 10.308162 0.000000 11 C 2.208416 1.324432 5.783372 11.597268 2.098960 12 C 2.457122 3.617624 3.442982 10.170789 3.498280 13 C 3.366638 4.475959 3.013834 10.079745 4.370983 14 C 4.684048 5.950077 2.486963 10.070991 5.807387 15 C 5.858628 7.030535 3.180075 10.370044 6.915552 16 C 4.803248 6.496504 1.303439 8.903859 6.076127 17 C 6.115309 8.096177 2.309440 7.762868 7.428341 18 C 5.398533 7.501678 1.384354 6.866358 6.709954 19 C 8.532883 10.710319 6.503409 1.156895 9.450396 20 C 5.842785 8.066892 2.472130 5.393135 7.083057 21 C 6.768824 9.013967 3.748242 4.828736 7.967286 22 C 7.521632 9.778378 4.894345 3.506368 8.625678 23 C 7.466804 9.693009 5.107157 2.585135 8.490765 24 C 6.637003 8.818145 4.263649 3.506185 7.664324 25 C 5.776075 7.968370 2.879758 4.829992 6.921627 26 C 4.079850 4.433649 4.467542 11.408300 4.727222 27 C 4.461622 4.586383 5.214178 11.554615 4.879127 28 C 5.534529 5.156896 6.557788 12.860050 5.713946 29 C 6.221194 5.582412 7.245692 13.966930 6.365147 30 C 5.953811 5.451714 6.733738 13.857256 6.248035 31 C 4.949842 4.892515 5.414744 12.646735 5.474387 32 H 2.101630 2.154833 6.550505 10.081544 1.079588 33 H 3.237500 2.147104 6.254020 12.509725 3.155038 34 H 3.418018 5.191400 1.941117 8.207788 4.574426 35 H 5.121395 6.139505 3.324414 10.963345 6.176918 36 H 6.965232 8.963226 3.352302 7.721535 8.259760 37 H 7.119744 9.316584 4.092410 5.628122 8.335303 38 H 8.350144 10.592795 5.850600 3.492194 9.423937 39 H 6.898129 8.979642 4.898106 3.492099 7.818401 40 H 5.347989 7.436038 2.532087 5.638824 6.472035 41 H 4.268444 4.684300 4.955162 10.740485 4.712659 42 H 7.163631 6.306369 8.314513 14.960901 7.185552 43 H 6.741641 6.097350 7.496890 14.777066 6.998693 44 H 3.265340 3.956095 4.122793 11.082030 4.123032 45 H 2.534086 4.191354 2.839245 9.339771 3.762082 46 H 5.818241 7.130253 3.006098 9.646726 6.869771 47 H 6.746491 7.998230 3.468877 10.539224 7.861170 48 H 6.188355 7.030200 4.188894 11.335265 7.105811 11 12 13 14 15 11 C 0.000000 12 C 2.536683 0.000000 13 C 3.426569 1.562114 0.000000 14 C 4.824978 2.552250 1.575585 0.000000 15 C 5.950548 3.942444 2.589770 1.542407 0.000000 16 C 5.496539 2.990530 2.541408 1.510746 2.495342 17 C 7.254860 4.810842 4.842612 3.930467 4.699316 18 C 6.780968 4.448082 4.312275 3.686794 4.364814 19 C 10.628096 9.095726 9.000535 8.945697 9.275728 20 C 7.549472 5.456450 5.337043 4.952310 5.492288 21 C 8.560831 6.519475 6.595171 6.172596 6.781631 22 C 9.471651 7.610495 7.666571 7.371408 7.896478 23 C 9.490460 7.801338 7.699649 7.569678 7.949078 24 C 8.590363 6.941036 6.657550 6.618804 6.888625 25 C 7.579831 5.727697 5.395047 5.254423 5.580614 26 C 3.351823 2.539915 1.533035 2.558096 3.015651 27 C 3.807239 3.608047 2.544645 3.646602 3.699055 28 C 4.465297 4.750550 3.816520 4.789622 4.674674 29 C 4.752498 5.124862 4.369883 5.152317 5.100256 30 C 4.388196 4.436210 3.865151 4.447247 4.625405 31 C 3.686546 3.148849 2.576655 3.151200 3.609029 32 H 3.141398 4.484080 5.302072 6.721932 7.787350 33 H 1.078608 2.872701 3.618690 4.882803 5.942969 34 H 4.515667 2.714321 1.945874 2.477818 3.088340 35 H 4.901950 2.727987 2.171307 1.090612 2.151869 36 H 8.154237 5.755981 5.895137 4.963084 5.698794 37 H 8.793812 6.677027 6.892671 6.345040 7.060542 38 H 10.313628 8.475463 8.629640 8.301153 8.870080 39 H 8.844254 7.389382 6.990506 7.088348 7.227900 40 H 7.013512 5.223845 4.670174 4.630188 4.819053 41 H 4.115277 3.844966 2.737891 3.888655 3.871150 42 H 5.582937 6.171974 5.451768 6.200540 6.058769 43 H 5.015705 5.118054 4.713119 5.119670 5.325490 44 H 2.724355 1.088987 2.194256 2.800397 4.221201 45 H 3.307301 1.088403 2.179324 2.744058 4.205841 46 H 6.190413 4.281464 2.837158 2.184470 1.090934 47 H 6.879802 4.720367 3.532649 2.171451 1.091651 48 H 5.921777 4.257840 2.852037 2.182435 1.091056 16 17 18 19 20 16 C 0.000000 17 C 2.442321 0.000000 18 C 2.237436 1.371190 0.000000 19 C 7.756394 6.619552 5.709470 0.000000 20 C 3.607275 2.538910 1.473300 4.236241 0.000000 21 C 4.739138 3.028035 2.507928 3.720020 1.405162 22 C 5.995813 4.408331 3.781101 2.454107 2.428714 23 C 6.344552 5.216281 4.281238 1.428240 2.808001 24 C 5.556766 4.955173 3.773608 2.453585 2.428999 25 C 4.171206 3.775050 2.494947 3.720983 1.404279 26 C 3.892432 6.282653 5.800272 10.357875 6.815159 27 C 4.896430 7.267183 6.586002 10.569911 7.405080 28 C 6.148154 8.558398 7.934425 11.896469 8.778861 29 C 6.612230 9.035321 8.597722 12.963920 9.594078 30 C 5.910809 8.271662 8.019237 12.802431 9.155203 31 C 4.572413 6.912274 6.672419 11.571006 7.834298 32 H 6.873180 8.041468 7.241433 9.312022 7.415763 33 H 5.758602 7.653025 7.306967 11.510717 8.218233 34 H 2.435140 4.197934 3.192855 7.150607 3.814049 35 H 2.116944 4.265828 4.339154 9.824096 5.714367 36 H 3.498074 1.078056 2.214604 6.617710 2.944432 37 H 4.850692 2.736367 2.734513 4.581060 2.163942 38 H 6.881155 5.064934 4.650847 2.678178 3.408756 39 H 6.193476 5.893134 4.640057 2.677594 3.409201 40 H 3.794211 4.052665 2.698504 4.589970 2.153371 41 H 4.911604 7.160301 6.302929 9.798813 6.934031 42 H 7.673819 10.099878 9.670187 13.974079 10.659125 43 H 6.558233 8.838402 8.726135 13.703863 9.937825 44 H 3.374245 5.128950 5.039298 9.988925 6.190609 45 H 2.582998 3.956501 3.608731 8.252837 4.579298 46 H 2.786102 4.828613 4.212629 8.589691 5.103513 47 H 2.698734 4.506761 4.405923 9.436357 5.586806 48 H 3.448892 5.730541 5.421054 10.256856 6.541516 21 22 23 24 25 21 C 0.000000 22 C 1.385687 0.000000 23 C 2.414465 1.404239 0.000000 24 C 2.790447 2.427927 1.402697 0.000000 25 C 2.415606 2.790687 2.414637 1.387290 0.000000 26 C 8.103677 9.147904 9.097029 7.974702 6.758047 27 C 8.750440 9.659642 9.408710 8.174630 7.085916 28 C 10.128994 11.037423 10.759791 9.502221 8.438703 29 C 10.911864 11.919577 11.764916 10.558222 9.413163 30 C 10.410393 11.519465 11.527473 10.413306 9.177162 31 C 9.063121 10.196634 10.267579 9.206552 7.937947 32 H 8.208759 8.711261 8.485145 7.715659 7.150502 33 H 9.258940 10.251635 10.323574 9.404005 8.315709 34 H 5.155145 6.052877 5.897577 4.770598 3.572323 35 H 6.824508 8.095680 8.424350 7.560689 6.182353 36 H 2.926781 4.252233 5.286273 5.302990 4.306127 37 H 1.082571 2.129021 3.388460 3.872849 3.403223 38 H 2.144491 1.082643 2.159669 3.409438 3.873317 39 H 3.873259 3.409683 2.158155 1.082813 2.146240 40 H 3.396952 3.872224 3.393371 2.138925 1.081546 41 H 8.293690 9.088321 8.708357 7.425411 6.438670 42 H 11.984329 12.980287 12.795383 11.567526 10.445203 43 H 11.149624 12.311036 12.399944 11.329075 10.059687 44 H 7.176981 8.348632 8.662758 7.869958 6.616457 45 H 5.542299 6.649698 6.942724 6.204341 5.001816 46 H 6.456187 7.442434 7.326281 6.172422 4.945686 47 H 6.776818 7.932092 8.095365 7.136925 5.829030 48 H 7.846735 8.948934 8.952459 7.840241 6.559568 26 27 28 29 30 26 C 0.000000 27 C 1.398752 0.000000 28 C 2.409015 1.384182 0.000000 29 C 2.836922 2.433295 1.384008 0.000000 30 C 2.450495 2.787899 2.376527 1.392292 0.000000 31 C 1.396171 2.376586 2.712252 2.395128 1.384446 32 H 5.700307 5.716499 6.523399 7.259708 7.246907 33 H 3.192850 3.749180 4.162623 4.143198 3.633505 34 H 3.209064 3.611714 4.992806 5.888425 5.652693 35 H 2.795051 4.078639 5.038183 5.107866 4.151536 36 H 7.331347 8.339311 9.625858 10.072270 9.263434 37 H 8.416987 9.204764 10.572650 11.245254 10.620240 38 H 10.129844 10.686754 12.067996 12.922803 12.477535 39 H 8.186641 8.202068 9.473888 10.619397 10.616084 40 H 5.928204 6.141121 7.470230 8.490800 8.344995 41 H 2.150565 1.080243 2.142789 3.403406 3.867947 42 H 3.918898 3.408612 2.149358 1.082149 2.163950 43 H 3.415798 3.869835 3.372693 2.162211 1.082439 44 H 2.784701 4.038974 4.987173 5.064022 4.129097 45 H 3.478000 4.497133 5.725923 6.171225 5.475222 46 H 3.353193 3.696251 4.752489 5.440372 5.212072 47 H 4.020233 4.760944 5.657720 5.961586 5.386994 48 H 2.681686 3.236093 3.954008 4.237385 3.821721 31 32 33 34 35 31 C 0.000000 32 H 6.512510 0.000000 33 H 3.116198 4.167909 0.000000 34 H 4.456471 5.221359 5.066355 0.000000 35 H 2.877820 7.162061 4.760559 3.480544 0.000000 36 H 7.905157 8.823104 8.558254 5.238267 5.203644 37 H 9.248025 8.634271 9.431472 5.687843 6.845015 38 H 11.137647 9.466268 11.099065 7.077025 8.963393 39 H 9.487482 7.791364 9.680910 5.049049 8.093064 40 H 7.165285 6.766705 7.710758 2.776232 5.641188 41 H 3.365707 5.412729 4.319268 3.168561 4.555266 42 H 3.387458 8.035294 4.910284 6.938732 6.113964 43 H 2.136490 8.015998 4.116738 6.575968 4.622327 44 H 2.876759 5.156777 2.694908 3.679034 2.529182 45 H 4.147358 4.611051 3.798713 2.594924 3.021074 46 H 4.247644 7.641093 6.331157 2.688593 3.065865 47 H 4.413588 8.733646 6.836390 3.897230 2.495004 48 H 3.040513 8.019978 5.755615 3.761283 2.478238 36 37 38 39 40 36 H 0.000000 37 H 2.291755 0.000000 38 H 4.702792 2.449197 0.000000 39 H 6.317591 4.955641 4.305243 0.000000 40 H 4.785408 4.301163 4.954859 2.464927 0.000000 41 H 8.233899 8.856305 10.135775 7.353086 5.451436 42 H 11.133390 12.324780 13.989446 11.586407 9.502451 43 H 9.781653 11.278684 13.239588 11.582644 9.267406 44 H 6.005156 7.194573 9.161311 8.379055 6.160052 45 H 4.849136 5.652831 7.472608 6.762399 4.667992 46 H 5.840683 6.891079 8.461851 6.397443 4.080212 47 H 5.399833 6.959547 8.852878 7.556469 5.189224 48 H 6.726243 8.128259 9.933503 8.102862 5.730944 41 42 43 44 45 41 H 0.000000 42 H 4.287163 0.000000 43 H 4.950012 2.519271 0.000000 44 H 4.515091 6.065226 4.609412 0.000000 45 H 4.564757 7.229639 6.133467 1.764907 0.000000 46 H 3.564477 6.386933 6.033580 4.792922 4.462952 47 H 4.951926 6.870075 5.950356 4.880329 4.843053 48 H 3.621967 5.129241 4.500226 4.410884 4.757608 46 47 48 46 H 0.000000 47 H 1.770429 0.000000 48 H 1.772709 1.766892 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2256512 0.0704228 0.0648533 Standard basis: 6-311++G(d,p) (5D, 7F) 809 basis functions, 1283 primitive gaussians, 840 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3100.3781255631 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.01D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.32D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-94581.chk" B after Tr= -0.007556 -0.001275 0.002483 Rot= 1.000000 0.000076 -0.000098 0.000178 Ang= 0.02 deg. ExpMin= 3.60D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 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= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3302. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3362 901. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3302. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 2755 2651. Error on total polarization charges = 0.02240 SCF Done: E(RB3LYP) = -1795.82722307 A.U. after 11 cycles NFock= 11 Conv=0.48D-08 -V/T= 2.0034 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000087078 0.000013418 0.000043603 2 9 0.000025482 0.000005527 -0.000017027 3 9 0.000043636 -0.000015690 -0.000026038 4 8 0.000055251 -0.000004605 -0.000071223 5 7 0.000002732 0.000182847 0.000026911 6 7 0.000030742 -0.000032982 0.000045214 7 7 0.000060637 0.000061473 -0.000053259 8 7 -0.000128932 0.000097879 -0.000029665 9 7 0.000004664 0.000021428 0.000006085 10 6 -0.000103113 -0.000064212 0.000011910 11 6 0.000030301 -0.000117274 0.000005476 12 6 -0.000042157 -0.000131141 -0.000038580 13 6 -0.000079826 0.000076367 -0.000093547 14 6 -0.000022483 -0.000003331 0.000006961 15 6 -0.000007607 0.000005567 0.000016733 16 6 0.000277348 -0.000112117 -0.000030557 17 6 0.000000327 0.000032222 -0.000072681 18 6 0.000025221 -0.000065817 0.000087234 19 6 0.000008740 -0.000056258 -0.000002105 20 6 0.000006297 0.000013611 -0.000031037 21 6 0.000003533 -0.000025266 -0.000047460 22 6 0.000045151 -0.000006468 -0.000032739 23 6 -0.000014477 0.000019932 0.000024457 24 6 -0.000004852 -0.000000089 0.000027624 25 6 -0.000039095 0.000043407 0.000030323 26 6 -0.000038372 -0.000017437 0.000034132 27 6 0.000021053 0.000008028 -0.000021849 28 6 -0.000066827 0.000006010 0.000085707 29 6 0.000021619 0.000006432 -0.000032498 30 6 0.000016493 -0.000001928 -0.000017918 31 6 -0.000028536 -0.000015879 0.000067993 32 1 0.000001334 0.000011605 -0.000010736 33 1 -0.000006892 0.000027439 0.000014081 34 1 -0.000023040 -0.000015813 0.000056870 35 1 0.000017838 0.000050295 0.000008576 36 1 0.000003024 0.000015998 -0.000005119 37 1 -0.000005245 -0.000009468 0.000009076 38 1 0.000014944 -0.000004165 -0.000006858 39 1 -0.000009521 0.000002683 0.000009308 40 1 -0.000001870 -0.000001630 -0.000000957 41 1 0.000008044 -0.000007616 -0.000010773 42 1 -0.000013169 0.000004637 0.000005149 43 1 -0.000001292 0.000002866 -0.000002596 44 1 -0.000012842 0.000030753 0.000003171 45 1 0.000037399 -0.000011680 0.000019657 46 1 0.000000750 -0.000001614 0.000000429 47 1 -0.000017473 -0.000017171 -0.000001884 48 1 -0.000007863 -0.000000775 0.000010425 ------------------------------------------------------------------- Cartesian Forces: Max 0.000277348 RMS 0.000048082 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000118994 RMS 0.000025016 Search for a local minimum. Step number 12 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-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= -2.00D-06 DEPred=-1.22D-06 R= 1.63D+00 TightC=F SS= 1.41D+00 RLast= 2.26D-02 DXNew= 7.1352D-01 6.7842D-02 Trust test= 1.63D+00 RLast= 2.26D-02 DXMaxT set to 4.24D-01 ITU= 1 1 1 1 0 1 0 1 0 -1 1 0 Eigenvalues --- 0.00079 0.00231 0.00290 0.00539 0.00708 Eigenvalues --- 0.00821 0.00984 0.01256 0.01525 0.01586 Eigenvalues --- 0.01762 0.01843 0.02010 0.02040 0.02055 Eigenvalues --- 0.02113 0.02119 0.02141 0.02155 0.02158 Eigenvalues --- 0.02161 0.02181 0.02188 0.02193 0.02202 Eigenvalues --- 0.02228 0.02236 0.02256 0.02271 0.02284 Eigenvalues --- 0.02334 0.02420 0.02473 0.02508 0.02717 Eigenvalues --- 0.03517 0.04260 0.04350 0.04694 0.05106 Eigenvalues --- 0.05391 0.05459 0.05592 0.05803 0.06077 Eigenvalues --- 0.06910 0.08129 0.08576 0.09729 0.12826 Eigenvalues --- 0.15703 0.15874 0.15952 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16004 Eigenvalues --- 0.16022 0.16090 0.16133 0.16734 0.18017 Eigenvalues --- 0.18154 0.19287 0.20660 0.21968 0.22046 Eigenvalues --- 0.22388 0.22807 0.22930 0.23597 0.23694 Eigenvalues --- 0.24224 0.24490 0.24671 0.24968 0.24993 Eigenvalues --- 0.25027 0.25039 0.25376 0.25708 0.26641 Eigenvalues --- 0.26885 0.27659 0.28369 0.28969 0.29471 Eigenvalues --- 0.30287 0.32067 0.33588 0.34584 0.34705 Eigenvalues --- 0.34758 0.34862 0.35065 0.35305 0.35473 Eigenvalues --- 0.35616 0.35647 0.35666 0.35692 0.35766 Eigenvalues --- 0.35847 0.35939 0.36150 0.36257 0.36489 Eigenvalues --- 0.36987 0.37809 0.41179 0.41450 0.42171 Eigenvalues --- 0.42613 0.42797 0.43560 0.45187 0.46016 Eigenvalues --- 0.46342 0.46410 0.46681 0.46958 0.47216 Eigenvalues --- 0.47873 0.48238 0.48913 0.49674 0.51008 Eigenvalues --- 0.51352 0.52986 0.53249 0.54140 0.59225 Eigenvalues --- 0.63341 0.65555 1.31420 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-4.11394912D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.94407 -0.25579 -0.34164 -0.69544 -0.21985 RFO-DIIS coefs: 0.04172 0.39141 0.25303 -0.08885 -0.02866 Iteration 1 RMS(Cart)= 0.01042802 RMS(Int)= 0.00004191 Iteration 2 RMS(Cart)= 0.00006987 RMS(Int)= 0.00000118 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000118 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30426 0.00007 0.00078 -0.00010 0.00069 3.30495 R2 3.25868 -0.00003 -0.00018 -0.00005 -0.00023 3.25845 R3 2.58385 -0.00003 0.00006 -0.00006 -0.00000 2.58384 R4 2.57329 0.00005 -0.00048 0.00022 -0.00025 2.57304 R5 2.67898 0.00003 0.00025 -0.00031 -0.00006 2.67892 R6 1.84494 0.00006 -0.00017 0.00013 -0.00004 1.84490 R7 2.57104 0.00000 -0.00039 0.00039 -0.00000 2.57104 R8 2.54847 -0.00004 0.00040 -0.00035 0.00005 2.54852 R9 2.75282 0.00005 0.00014 0.00004 0.00018 2.75300 R10 2.49774 -0.00004 -0.00023 0.00007 -0.00016 2.49758 R11 2.57370 0.00003 0.00047 -0.00019 0.00028 2.57398 R12 2.50281 0.00001 -0.00048 0.00044 -0.00004 2.50277 R13 2.46314 -0.00011 -0.00024 -0.00004 -0.00029 2.46286 R14 2.61605 0.00004 0.00005 0.00014 0.00019 2.61624 R15 2.18621 -0.00000 0.00027 -0.00014 0.00013 2.18634 R16 2.04013 -0.00000 -0.00017 0.00014 -0.00002 2.04010 R17 2.03827 0.00000 -0.00010 0.00008 -0.00002 2.03825 R18 2.95197 -0.00002 -0.00005 0.00010 0.00005 2.95201 R19 2.05789 0.00003 -0.00015 0.00011 -0.00004 2.05785 R20 2.05678 0.00002 -0.00014 0.00008 -0.00006 2.05672 R21 2.97742 -0.00005 0.00089 -0.00051 0.00038 2.97781 R22 2.89702 -0.00007 -0.00021 -0.00010 -0.00031 2.89670 R23 2.91473 0.00000 -0.00005 -0.00005 -0.00011 2.91462 R24 2.85490 -0.00002 -0.00037 0.00039 0.00001 2.85491 R25 2.06096 0.00001 -0.00017 0.00009 -0.00008 2.06088 R26 2.06157 0.00000 -0.00007 0.00003 -0.00004 2.06153 R27 2.06292 0.00002 0.00000 0.00005 0.00005 2.06297 R28 2.06180 -0.00001 -0.00013 0.00009 -0.00003 2.06176 R29 2.59117 0.00000 0.00005 -0.00002 0.00003 2.59120 R30 2.03723 -0.00001 -0.00008 0.00003 -0.00006 2.03717 R31 2.78413 -0.00001 0.00026 -0.00015 0.00011 2.78424 R32 2.69898 0.00003 -0.00033 0.00018 -0.00014 2.69884 R33 2.65537 -0.00002 0.00022 -0.00008 0.00014 2.65551 R34 2.65370 -0.00005 0.00019 -0.00012 0.00007 2.65377 R35 2.61857 0.00003 0.00012 -0.00010 0.00002 2.61859 R36 2.04576 0.00001 -0.00013 0.00007 -0.00006 2.04570 R37 2.65363 -0.00006 0.00010 -0.00010 0.00000 2.65363 R38 2.04590 -0.00001 -0.00011 0.00005 -0.00007 2.04583 R39 2.65071 -0.00003 0.00005 -0.00008 -0.00003 2.65068 R40 2.62160 0.00003 0.00015 -0.00007 0.00008 2.62167 R41 2.04622 -0.00001 -0.00010 0.00004 -0.00007 2.04616 R42 2.04383 -0.00000 -0.00008 0.00002 -0.00006 2.04377 R43 2.64326 0.00002 0.00006 0.00001 0.00007 2.64333 R44 2.63838 -0.00002 -0.00041 0.00017 -0.00024 2.63814 R45 2.61572 -0.00004 -0.00002 -0.00004 -0.00007 2.61566 R46 2.04136 0.00001 0.00011 -0.00005 0.00007 2.04143 R47 2.61540 0.00000 0.00033 -0.00013 0.00020 2.61560 R48 2.63105 0.00000 -0.00029 0.00010 -0.00018 2.63087 R49 2.04497 -0.00001 0.00011 -0.00006 0.00005 2.04502 R50 2.61622 0.00003 0.00019 -0.00002 0.00017 2.61639 R51 2.04551 0.00000 -0.00007 0.00005 -0.00003 2.04549 A1 1.55984 -0.00002 -0.00050 0.00036 -0.00014 1.55969 A2 1.87287 -0.00003 0.00139 -0.00171 -0.00032 1.87255 A3 1.90605 0.00003 0.00073 -0.00071 0.00002 1.90608 A4 2.11857 -0.00007 -0.00105 0.00068 -0.00036 2.11821 A5 2.25849 0.00005 0.00032 0.00003 0.00036 2.25885 A6 1.79562 -0.00004 -0.00133 0.00129 -0.00004 1.79558 A7 1.79345 -0.00006 -0.00113 0.00097 -0.00016 1.79329 A8 1.96640 0.00004 0.00000 0.00025 0.00025 1.96666 A9 2.00175 0.00006 0.00155 -0.00144 0.00011 2.00186 A10 2.12599 -0.00001 -0.00070 0.00082 0.00012 2.12612 A11 2.15542 -0.00004 -0.00084 0.00061 -0.00023 2.15519 A12 1.92789 0.00002 0.00019 -0.00012 0.00007 1.92796 A13 2.15041 0.00000 -0.00068 0.00020 -0.00048 2.14993 A14 2.20483 -0.00002 0.00048 -0.00008 0.00040 2.20523 A15 1.98795 0.00003 -0.00003 0.00006 0.00003 1.98798 A16 1.88958 -0.00001 0.00047 -0.00028 0.00019 1.88977 A17 1.85707 -0.00004 -0.00020 -0.00010 -0.00030 1.85678 A18 1.92770 -0.00000 0.00013 -0.00008 0.00006 1.92776 A19 1.90788 -0.00000 -0.00027 0.00027 -0.00000 1.90787 A20 1.89022 0.00001 -0.00012 0.00013 0.00001 1.89023 A21 1.91408 0.00001 -0.00002 0.00019 0.00017 1.91425 A22 1.92432 -0.00000 -0.00016 -0.00021 -0.00037 1.92395 A23 1.86765 -0.00003 0.00042 -0.00051 -0.00009 1.86756 A24 1.89998 -0.00005 -0.00034 0.00023 -0.00011 1.89987 A25 1.92490 0.00003 -0.00046 0.00046 -0.00000 1.92490 A26 1.93288 0.00004 0.00057 -0.00016 0.00041 1.93328 A27 1.96025 0.00004 0.00012 -0.00013 -0.00001 1.96024 A28 1.93459 -0.00003 -0.00152 0.00126 -0.00025 1.93434 A29 1.87905 -0.00002 0.00101 -0.00095 0.00006 1.87911 A30 1.91334 -0.00001 0.00054 -0.00016 0.00038 1.91372 A31 1.89198 0.00000 0.00015 -0.00015 -0.00001 1.89197 A32 1.88220 0.00001 -0.00027 0.00009 -0.00018 1.88202 A33 1.93627 -0.00000 0.00083 -0.00048 0.00034 1.93662 A34 1.91756 0.00001 -0.00043 0.00031 -0.00011 1.91745 A35 1.93332 -0.00000 -0.00042 0.00016 -0.00027 1.93305 A36 1.89227 -0.00001 -0.00001 0.00003 0.00002 1.89229 A37 1.89661 0.00000 0.00028 -0.00011 0.00017 1.89677 A38 1.88658 -0.00001 -0.00026 0.00011 -0.00015 1.88643 A39 1.97993 -0.00000 0.00024 -0.00037 -0.00014 1.97979 A40 2.13836 -0.00012 -0.00111 0.00001 -0.00110 2.13726 A41 2.16463 0.00012 0.00089 0.00034 0.00123 2.16587 A42 1.93097 0.00003 0.00058 -0.00025 0.00033 1.93130 A43 2.09992 -0.00002 -0.00031 0.00003 -0.00028 2.09964 A44 2.25215 -0.00001 -0.00025 0.00023 -0.00002 2.25213 A45 1.98759 -0.00005 -0.00030 0.00001 -0.00029 1.98730 A46 2.09010 -0.00000 0.00014 -0.00012 0.00002 2.09012 A47 2.20538 0.00005 0.00017 0.00011 0.00028 2.20566 A48 2.11527 0.00003 0.00027 0.00001 0.00028 2.11555 A49 2.09809 0.00001 -0.00001 0.00002 0.00001 2.09810 A50 2.06982 -0.00004 -0.00026 -0.00003 -0.00029 2.06953 A51 2.11136 0.00001 0.00014 -0.00002 0.00012 2.11148 A52 2.10010 0.00000 0.00006 0.00015 0.00021 2.10031 A53 2.07166 -0.00002 -0.00019 -0.00013 -0.00032 2.07134 A54 2.09196 0.00002 -0.00009 0.00014 0.00005 2.09201 A55 2.09686 0.00000 -0.00005 0.00001 -0.00004 2.09682 A56 2.09435 -0.00003 0.00014 -0.00015 -0.00001 2.09434 A57 2.09592 0.00002 -0.00010 0.00009 -0.00002 2.09590 A58 2.09707 0.00002 -0.00005 0.00011 0.00006 2.09713 A59 2.09020 -0.00004 0.00015 -0.00019 -0.00004 2.09016 A60 2.09214 0.00002 -0.00019 0.00014 -0.00006 2.09208 A61 2.09391 -0.00002 0.00023 -0.00012 0.00010 2.09402 A62 2.09713 -0.00000 -0.00003 -0.00001 -0.00005 2.09708 A63 2.11087 0.00002 0.00025 -0.00002 0.00023 2.11109 A64 2.08547 -0.00001 -0.00022 0.00014 -0.00008 2.08539 A65 2.08682 -0.00001 -0.00002 -0.00012 -0.00014 2.08668 A66 2.10092 -0.00004 -0.00010 -0.00002 -0.00012 2.10080 A67 2.14904 0.00003 0.00016 -0.00001 0.00015 2.14919 A68 2.03319 0.00001 -0.00007 0.00003 -0.00004 2.03315 A69 2.09283 0.00000 0.00041 -0.00019 0.00022 2.09305 A70 2.09077 0.00001 0.00015 -0.00003 0.00012 2.09089 A71 2.09958 -0.00001 -0.00056 0.00022 -0.00034 2.09924 A72 2.06419 -0.00001 0.00015 -0.00007 0.00008 2.06426 A73 2.07139 -0.00001 0.00043 -0.00023 0.00020 2.07159 A74 2.14761 0.00002 -0.00058 0.00030 -0.00028 2.14733 A75 2.05498 -0.00002 0.00024 -0.00016 0.00009 2.05506 A76 2.10814 0.00002 -0.00015 0.00015 -0.00000 2.10814 A77 2.12007 -0.00000 -0.00009 0.00000 -0.00009 2.11998 A78 2.08065 0.00001 0.00005 0.00002 0.00007 2.08071 A79 2.11674 -0.00001 -0.00015 0.00003 -0.00012 2.11662 A80 2.08580 -0.00000 0.00011 -0.00005 0.00005 2.08586 A81 2.08217 0.00002 0.00017 -0.00002 0.00015 2.08233 A82 2.04390 -0.00000 -0.00012 0.00003 -0.00009 2.04381 A83 2.15711 -0.00002 -0.00005 -0.00001 -0.00006 2.15705 A84 3.14162 -0.00002 -0.00046 0.00021 -0.00025 3.14137 A85 3.14269 -0.00004 0.00089 -0.00088 0.00002 3.14271 D1 -0.00062 -0.00001 -0.00055 0.00041 -0.00014 -0.00077 D2 3.11716 -0.00000 0.00017 -0.00067 -0.00050 3.11667 D3 0.00591 0.00001 -0.00023 0.00017 -0.00006 0.00585 D4 -3.11895 -0.00001 -0.00115 -0.00032 -0.00148 -3.12043 D5 1.32951 -0.00003 -0.00308 0.00035 -0.00273 1.32678 D6 -0.76238 0.00002 -0.00255 0.00008 -0.00247 -0.76486 D7 -2.86572 -0.00001 -0.00340 0.00071 -0.00269 -2.86841 D8 -0.00470 0.00001 0.00039 -0.00004 0.00035 -0.00435 D9 -3.13453 -0.00001 -0.00115 -0.00029 -0.00144 -3.13598 D10 0.00466 -0.00000 -0.00028 -0.00005 -0.00033 0.00433 D11 -3.12694 0.00001 0.00068 -0.00024 0.00045 -3.12649 D12 3.13326 0.00002 0.00143 0.00022 0.00165 3.13490 D13 0.00165 0.00003 0.00239 0.00004 0.00242 0.00408 D14 -1.60570 0.00001 0.00215 -0.00098 0.00117 -1.60453 D15 2.52590 -0.00001 0.00165 -0.00071 0.00093 2.52684 D16 0.49744 -0.00000 0.00166 -0.00068 0.00098 0.49842 D17 1.55027 -0.00002 0.00026 -0.00127 -0.00102 1.54925 D18 -0.60132 -0.00003 -0.00024 -0.00101 -0.00125 -0.60257 D19 -2.62978 -0.00003 -0.00023 -0.00098 -0.00121 -2.63099 D20 0.00337 -0.00001 -0.00038 0.00012 -0.00026 0.00311 D21 3.13774 -0.00000 0.00034 -0.00047 -0.00014 3.13760 D22 -0.00070 0.00001 0.00022 -0.00015 0.00008 -0.00063 D23 -3.13493 0.00000 -0.00051 0.00045 -0.00006 -3.13499 D24 -0.00241 -0.00000 0.00004 0.00011 0.00015 -0.00226 D25 3.12881 -0.00001 -0.00096 0.00031 -0.00066 3.12815 D26 -0.00487 0.00001 0.00118 -0.00087 0.00031 -0.00456 D27 -3.12224 0.00001 0.00048 0.00023 0.00070 -3.12154 D28 0.00969 -0.00000 -0.00139 0.00102 -0.00036 0.00932 D29 3.13617 0.00000 -0.00099 0.00124 0.00025 3.13642 D30 0.96570 -0.00002 -0.00103 -0.00105 -0.00208 0.96362 D31 3.07241 -0.00005 -0.00145 -0.00105 -0.00250 3.06990 D32 -1.08683 -0.00001 -0.00126 -0.00081 -0.00207 -1.08891 D33 3.09640 -0.00000 -0.00034 -0.00142 -0.00176 3.09463 D34 -1.08008 -0.00003 -0.00076 -0.00143 -0.00219 -1.08227 D35 1.04387 0.00001 -0.00057 -0.00119 -0.00176 1.04211 D36 -1.10871 0.00001 -0.00058 -0.00114 -0.00172 -1.11043 D37 0.99799 -0.00002 -0.00100 -0.00114 -0.00214 0.99585 D38 3.12194 0.00002 -0.00081 -0.00091 -0.00171 3.12023 D39 -1.09292 0.00001 -0.00018 -0.00003 -0.00021 -1.09313 D40 1.05398 0.00001 -0.00052 0.00060 0.00009 1.05407 D41 3.10875 -0.00001 -0.00109 0.00086 -0.00023 3.10852 D42 3.08987 0.00003 0.00015 -0.00027 -0.00013 3.08974 D43 -1.04641 0.00002 -0.00018 0.00036 0.00017 -1.04624 D44 1.00836 0.00001 -0.00076 0.00061 -0.00015 1.00821 D45 0.97078 -0.00000 0.00059 -0.00089 -0.00031 0.97048 D46 3.11769 -0.00001 0.00025 -0.00026 -0.00001 3.11768 D47 -1.11073 -0.00002 -0.00032 -0.00001 -0.00033 -1.11106 D48 -0.01654 -0.00000 -0.00018 0.00017 -0.00001 -0.01656 D49 3.13438 0.00000 0.00109 -0.00054 0.00055 3.13493 D50 2.06444 0.00001 -0.00021 0.00035 0.00014 2.06458 D51 -1.06782 0.00002 0.00107 -0.00036 0.00070 -1.06712 D52 -2.11441 -0.00000 -0.00057 0.00083 0.00026 -2.11415 D53 1.03651 0.00000 0.00071 0.00012 0.00083 1.03733 D54 1.03483 -0.00001 0.00043 -0.00008 0.00034 1.03517 D55 3.12692 -0.00001 0.00067 -0.00016 0.00051 3.12743 D56 -1.07311 -0.00001 -0.00019 0.00027 0.00008 -1.07302 D57 -1.12398 0.00001 0.00190 -0.00150 0.00040 -1.12358 D58 0.96812 0.00001 0.00215 -0.00158 0.00057 0.96869 D59 3.05127 0.00001 0.00129 -0.00114 0.00014 3.05141 D60 3.10876 -0.00000 0.00185 -0.00144 0.00041 3.10916 D61 -1.08233 -0.00000 0.00209 -0.00151 0.00058 -1.08176 D62 1.00082 -0.00000 0.00123 -0.00108 0.00015 1.00097 D63 2.31640 0.00000 0.00371 0.00022 0.00393 2.32033 D64 -0.85155 0.00001 0.00450 -0.00098 0.00352 -0.84803 D65 -1.79300 0.00003 0.00319 0.00082 0.00401 -1.78899 D66 1.32224 0.00004 0.00398 -0.00038 0.00360 1.32584 D67 0.26356 0.00003 0.00351 0.00060 0.00410 0.26766 D68 -2.90439 0.00004 0.00429 -0.00060 0.00369 -2.90070 D69 -0.00994 -0.00001 0.00093 -0.00068 0.00025 -0.00969 D70 -3.13525 -0.00001 0.00051 -0.00092 -0.00041 -3.13566 D71 3.11306 0.00001 0.00196 -0.00014 0.00182 3.11488 D72 -0.01225 0.00000 0.00154 -0.00037 0.00117 -0.01109 D73 2.92030 0.00003 0.01250 0.00064 0.01314 2.93345 D74 -0.22491 0.00003 0.01233 0.00093 0.01326 -0.21165 D75 -0.23844 0.00004 0.01294 0.00089 0.01383 -0.22461 D76 2.89953 0.00004 0.01277 0.00118 0.01395 2.91348 D77 3.13045 0.00001 0.00036 0.00033 0.00068 3.13113 D78 -0.02362 0.00001 0.00151 0.00003 0.00154 -0.02208 D79 -0.00758 0.00000 0.00053 0.00004 0.00057 -0.00701 D80 3.12153 0.00000 0.00168 -0.00025 0.00143 3.12296 D81 -3.13225 -0.00000 -0.00016 -0.00033 -0.00049 -3.13274 D82 0.00176 -0.00000 -0.00002 -0.00030 -0.00032 0.00145 D83 0.00582 -0.00000 -0.00033 -0.00005 -0.00038 0.00544 D84 3.13983 -0.00000 -0.00018 -0.00002 -0.00021 3.13963 D85 0.00457 -0.00000 -0.00033 -0.00005 -0.00038 0.00419 D86 3.13907 -0.00000 0.00012 -0.00007 0.00005 3.13912 D87 -3.12474 -0.00000 -0.00147 0.00024 -0.00123 -3.12597 D88 0.00976 -0.00000 -0.00102 0.00022 -0.00080 0.00896 D89 3.13998 0.00000 -0.00012 0.00016 0.00005 3.14003 D90 0.00033 0.00000 -0.00006 0.00005 -0.00001 0.00031 D91 0.00547 0.00000 -0.00057 0.00019 -0.00038 0.00509 D92 -3.13418 0.00000 -0.00052 0.00008 -0.00044 -3.13462 D93 3.14147 -0.00000 0.00031 -0.00017 0.00015 -3.14157 D94 0.00246 -0.00000 0.00013 -0.00012 0.00001 0.00247 D95 -0.00206 -0.00000 0.00026 -0.00005 0.00020 -0.00185 D96 -3.14107 -0.00000 0.00008 -0.00001 0.00007 -3.14101 D97 -0.00107 0.00000 -0.00006 0.00005 -0.00001 -0.00108 D98 -3.13508 -0.00000 -0.00020 0.00002 -0.00018 -3.13526 D99 3.13794 0.00000 0.00012 0.00001 0.00013 3.13807 D100 0.00393 -0.00000 -0.00002 -0.00002 -0.00004 0.00389 D101 -3.13358 0.00001 0.00073 -0.00019 0.00054 -3.13304 D102 0.01073 0.00001 0.00125 -0.00049 0.00075 0.01148 D103 -0.00072 -0.00000 -0.00046 0.00048 0.00002 -0.00070 D104 -3.13960 0.00000 0.00006 0.00017 0.00023 -3.13937 D105 -0.00612 0.00000 -0.00090 0.00049 -0.00041 -0.00654 D106 3.13502 -0.00001 -0.00067 0.00010 -0.00056 3.13446 D107 -3.13872 0.00001 0.00033 -0.00019 0.00013 -3.13859 D108 0.00242 -0.00000 0.00056 -0.00058 -0.00002 0.00240 D109 3.14062 -0.00000 0.00022 -0.00025 -0.00003 3.14060 D110 -0.00123 0.00000 -0.00009 0.00007 -0.00002 -0.00124 D111 -0.00370 -0.00000 -0.00030 0.00006 -0.00024 -0.00394 D112 3.13764 0.00000 -0.00061 0.00038 -0.00023 3.13741 D113 -3.14032 0.00000 0.00025 -0.00022 0.00003 -3.14029 D114 0.00114 0.00000 -0.00029 0.00027 -0.00002 0.00111 D115 0.00153 -0.00000 0.00056 -0.00054 0.00002 0.00155 D116 -3.14020 -0.00000 0.00001 -0.00005 -0.00004 -3.14023 D117 0.00013 0.00000 -0.00046 0.00044 -0.00002 0.00011 D118 -3.14094 -0.00000 -0.00064 0.00047 -0.00017 -3.14111 D119 -3.14133 0.00000 0.00009 -0.00006 0.00004 -3.14130 D120 0.00079 -0.00000 -0.00009 -0.00002 -0.00012 0.00067 D121 3.13900 -0.00001 0.00013 -0.00026 -0.00013 3.13887 D122 -0.00215 0.00000 -0.00010 0.00012 0.00002 -0.00213 D123 -0.00311 -0.00001 0.00031 -0.00029 0.00002 -0.00309 D124 3.13892 0.00000 0.00008 0.00009 0.00017 3.13909 Item Value Threshold Converged? Maximum Force 0.000119 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.066852 0.001800 NO RMS Displacement 0.010433 0.001200 NO Predicted change in Energy=-1.657485D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.932894 8.081547 6.767741 2 9 0 -1.988737 10.801684 2.724763 3 9 0 2.434874 9.271073 -0.048733 4 8 0 1.113032 8.453285 4.498661 5 7 0 1.105799 11.306420 5.048577 6 7 0 2.131805 11.118270 5.922056 7 7 0 2.604595 12.818254 4.510317 8 7 0 -0.481358 7.374366 6.522855 9 7 0 3.719703 4.016428 11.953709 10 6 0 3.002302 12.043633 5.557734 11 6 0 1.409668 12.326301 4.220159 12 6 0 -0.094915 10.483057 5.100551 13 6 0 -0.036644 9.220218 4.182881 14 6 0 -1.341003 8.365538 4.409333 15 6 0 -1.400750 7.132184 3.485150 16 6 0 -1.451924 7.926226 5.850539 17 6 0 -2.150462 7.349309 8.118601 18 6 0 -0.848704 7.042773 7.815843 19 6 0 2.950423 4.529170 11.258104 20 6 0 0.129542 6.402695 8.712565 21 6 0 -0.118313 6.277550 10.090096 22 6 0 0.799702 5.663674 10.927096 23 6 0 2.000062 5.161026 10.399485 24 6 0 2.262751 5.283950 9.027118 25 6 0 1.335369 5.898849 8.198538 26 6 0 0.092052 9.636593 2.713270 27 6 0 1.215342 9.262868 1.968176 28 6 0 1.326879 9.652463 0.644681 29 6 0 0.365662 10.409327 -0.002619 30 6 0 -0.758366 10.789762 0.725415 31 6 0 -0.868941 10.401620 2.049824 32 1 0 3.947126 12.167516 6.065125 33 1 0 0.745220 12.675842 3.445756 34 1 0 0.926444 7.980450 5.332164 35 1 0 -2.197300 9.003526 4.187824 36 1 0 -2.692767 7.178841 9.034561 37 1 0 -1.030755 6.671204 10.519488 38 1 0 0.595856 5.576668 11.986774 39 1 0 3.186932 4.897165 8.616389 40 1 0 1.540412 5.985676 7.140193 41 1 0 1.991301 8.668539 2.428244 42 1 0 0.489555 10.692737 -1.039650 43 1 0 -1.545274 11.381565 0.275760 44 1 0 -0.948010 11.106249 4.836533 45 1 0 -0.207965 10.170091 6.136807 46 1 0 -0.542337 6.479365 3.649605 47 1 0 -2.310466 6.562739 3.684923 48 1 0 -1.413882 7.434723 2.436980 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.963492 0.000000 3 F 8.757409 5.440899 0.000000 4 O 4.653648 4.275822 4.805708 0.000000 5 N 5.446685 3.902694 5.647269 2.905656 0.000000 6 N 5.965572 5.225110 6.257340 3.188432 1.360535 7 N 7.628640 5.324797 5.778948 4.612792 2.195850 8 N 2.563222 5.333311 7.435567 2.793476 4.489278 9 N 9.363573 12.798415 13.165131 9.058597 10.375805 10 C 7.238011 5.871851 6.280249 4.193039 2.097486 11 C 6.585284 4.013705 5.348729 3.894330 1.348618 12 C 4.074420 3.054906 5.863775 2.437495 1.456826 13 C 4.045533 2.904791 4.900769 1.417624 2.531175 14 C 2.859520 3.031855 5.911987 2.457227 3.878693 15 C 3.744885 3.793303 5.636948 3.015230 5.113838 16 C 1.748902 4.280993 7.191468 2.946925 4.314024 17 C 1.724296 6.406133 9.561581 4.997312 5.973861 18 C 2.553707 6.430255 8.809015 4.103858 5.445781 19 C 8.209516 11.685787 12.271755 8.028995 9.375072 20 C 3.997425 7.726059 9.502762 4.788441 6.198743 21 C 4.713207 8.843891 10.875467 6.124882 7.225296 22 C 6.089221 10.072378 11.668587 7.014619 8.154217 23 C 6.786241 10.326127 11.235960 6.815095 8.197426 24 C 6.318708 9.393626 9.914526 5.645659 7.310094 25 C 5.002942 8.065338 8.977654 4.501519 6.262330 26 C 5.292184 2.384796 3.640202 2.372812 3.044613 27 C 6.452846 3.634075 2.356956 2.658806 3.698240 28 C 7.622684 4.079309 1.361592 4.041896 4.709432 29 C 7.882690 3.624328 2.362072 4.964491 5.183354 30 C 6.969412 2.347626 3.619738 4.816496 4.736219 31 C 5.648131 1.367310 4.073974 3.704190 3.702807 32 H 8.032652 6.946796 6.932211 4.927617 3.138151 33 H 6.758080 3.392170 5.163220 4.367365 2.138777 34 H 4.118932 4.822466 5.735426 0.976276 3.342853 35 H 2.836744 2.327535 6.283074 3.370115 4.117606 36 H 2.451736 7.309870 10.638437 6.056625 6.881430 37 H 4.436531 8.873350 11.421786 6.634908 7.482043 38 H 6.779735 10.943754 12.723365 8.038298 9.012695 39 H 7.142133 9.816422 9.735553 5.822606 7.624890 40 H 4.953975 7.425958 7.954530 3.639979 5.733591 41 H 6.589650 4.525365 2.587512 2.259273 3.822129 42 H 8.915539 4.508282 2.605247 6.006393 6.150030 43 H 7.413598 2.555492 4.516752 5.785699 5.460185 44 H 4.100994 2.373909 6.219131 3.376428 2.074406 45 H 3.490749 3.900269 6.786290 2.715875 2.049748 46 H 4.243174 4.650789 5.507732 2.712472 5.289039 47 H 3.492558 4.358219 6.617666 3.994581 6.002744 48 H 4.634790 3.427784 4.935976 3.416619 5.306531 6 7 8 9 10 6 N 0.000000 7 N 2.259753 0.000000 8 N 4.605040 6.573381 0.000000 9 N 9.451900 11.581005 7.643221 0.000000 10 C 1.321663 1.362090 5.905032 10.288789 0.000000 11 C 2.208455 1.324409 5.779278 11.584388 2.098926 12 C 2.456959 3.617855 3.440385 10.165351 3.498166 13 C 3.365933 4.475403 3.013373 10.078459 4.370022 14 C 4.682548 5.950179 2.487646 10.071896 5.806161 15 C 5.857161 7.030303 3.183015 10.375136 6.914102 16 C 4.799726 6.494881 1.303287 8.903984 6.072800 17 C 6.112912 8.095656 2.309317 7.763696 7.426015 18 C 5.392544 7.497197 1.384455 6.866661 6.703574 19 C 8.518202 10.693976 6.503448 1.156963 9.432076 20 C 5.833751 8.058795 2.472281 5.393379 7.072899 21 C 6.772603 9.018258 3.749669 4.828674 7.970462 22 C 7.521804 9.778584 4.895398 3.506246 8.624695 23 C 7.453421 9.678889 5.107306 2.585127 8.474510 24 C 6.610434 8.791137 4.262782 3.506316 7.633929 25 C 5.749698 7.943052 2.878465 4.830100 6.892814 26 C 4.080719 4.434549 4.467595 11.407533 4.728041 27 C 4.462689 4.586205 5.214435 11.554559 4.879632 28 C 5.535990 5.157319 6.558382 12.860195 5.715140 29 C 6.222832 5.584115 7.246395 13.966836 6.367130 30 C 5.955341 5.454335 6.734387 13.856613 6.250290 31 C 4.950984 4.894855 5.415025 12.645681 5.476145 32 H 2.101613 2.154826 6.541810 10.058200 1.079576 33 H 3.237393 2.147289 6.251294 12.498730 3.155085 34 H 3.412738 5.186133 1.940874 8.207352 4.568318 35 H 5.120630 6.141201 3.324302 10.963167 6.176954 36 H 6.962994 8.962913 3.352198 7.722827 8.257623 37 H 7.135444 9.333388 4.095040 5.627759 8.351500 38 H 8.357589 10.600614 5.852052 3.491971 9.431075 39 H 6.861112 8.941062 4.896504 3.492456 7.775697 40 H 5.308213 7.398166 2.529253 5.638898 6.429630 41 H 4.269384 4.683086 4.955276 10.740763 4.712439 42 H 7.165432 6.308198 8.315392 14.961094 7.187788 43 H 6.743212 6.100572 7.497717 14.776323 7.001288 44 H 3.265542 3.957067 4.121698 11.077332 4.123564 45 H 2.533710 4.191508 2.835464 9.334372 3.761822 46 H 5.816744 7.129202 3.010034 9.653454 6.867787 47 H 6.744731 7.998161 3.472497 10.546064 7.859588 48 H 6.187581 7.030597 4.191374 11.340483 7.105198 11 12 13 14 15 11 C 0.000000 12 C 2.537008 0.000000 13 C 3.426509 1.562139 0.000000 14 C 4.825933 2.552333 1.575789 0.000000 15 C 5.951264 3.942471 2.589884 1.542351 0.000000 16 C 5.496136 2.990207 2.541361 1.510752 2.495634 17 C 7.255538 4.811889 4.843390 3.930218 4.698732 18 C 6.778264 4.447084 4.312670 3.687326 4.366652 19 C 10.616112 9.090561 8.999293 8.946491 9.280474 20 C 7.543842 5.454024 5.337049 4.953086 5.495436 21 C 8.566112 6.525519 6.600087 6.174603 6.782356 22 C 9.473419 7.614159 7.670261 7.373189 7.898168 23 C 9.480179 7.796899 7.698790 7.570570 7.953553 24 C 8.569091 6.928725 6.651921 6.618698 6.895695 25 C 7.559442 5.714735 5.388823 5.254102 5.587798 26 C 3.352814 2.539798 1.532869 2.558488 3.016011 27 C 3.807074 3.607965 2.544447 3.646828 3.699320 28 C 4.465457 4.750386 3.816398 4.790238 4.675471 29 C 4.753587 5.124443 4.369695 5.153164 5.101412 30 C 4.390280 4.435769 3.865025 4.448324 4.626735 31 C 3.688741 3.148442 2.576502 3.152104 3.610013 32 H 3.141306 4.483960 5.300928 6.720193 7.785282 33 H 1.078597 2.872712 3.618840 4.884621 5.944651 34 H 4.511816 2.712907 1.945614 2.478150 3.089797 35 H 4.904294 2.728022 2.171500 1.090568 2.151781 36 H 8.155047 5.757006 5.895847 4.962685 5.698021 37 H 8.810071 6.691106 6.902052 6.348308 7.059130 38 H 10.321829 8.483506 8.635755 8.303422 8.870382 39 H 8.813488 7.371148 6.981133 7.087391 7.236832 40 H 6.981921 5.202007 4.657796 4.628595 4.829519 41 H 4.114423 3.845256 2.737820 3.888544 3.870846 42 H 5.583971 6.171518 5.451608 6.201469 6.060083 43 H 5.018217 5.117565 4.713065 5.120994 5.327130 44 H 2.725269 1.088965 2.194302 2.801507 4.221896 45 H 3.307495 1.088372 2.179320 2.743055 4.205104 46 H 6.190518 4.281936 2.837672 2.184651 1.090912 47 H 6.880736 4.720335 3.532764 2.171339 1.091678 48 H 5.922812 4.257537 2.851832 2.182179 1.091037 16 17 18 19 20 16 C 0.000000 17 C 2.442314 0.000000 18 C 2.237584 1.371204 0.000000 19 C 7.756443 6.620323 5.709704 0.000000 20 C 3.607406 2.539152 1.473355 4.236417 0.000000 21 C 4.740305 3.027390 2.508239 3.719975 1.405234 22 C 5.996698 4.408228 3.781408 2.454030 2.428870 23 C 6.344718 5.217074 4.281547 1.428164 2.808253 24 C 5.556176 4.956567 3.773831 2.453545 2.429221 25 C 4.170415 3.776406 2.495034 3.720936 1.404316 26 C 3.892515 6.283164 5.800791 10.357135 6.815501 27 C 4.896291 7.267605 6.586678 10.569824 7.405832 28 C 6.148382 8.558967 7.935314 11.896587 8.779828 29 C 6.612780 9.035973 8.598646 12.963838 9.594961 30 C 5.911663 8.272475 8.020115 12.801861 9.155835 31 C 4.573060 6.912956 6.673023 11.570031 7.834570 32 H 6.869085 8.038188 7.233809 9.290037 7.403787 33 H 5.759277 7.654568 7.305458 11.500607 8.214056 34 H 2.434808 4.198801 3.193595 7.150146 3.814640 35 H 2.116785 4.264931 4.338869 9.823836 5.714175 36 H 3.498038 1.078024 2.214578 6.618949 2.944743 37 H 4.852994 2.734562 2.735124 4.580790 2.164107 38 H 6.882384 5.064314 4.651116 2.678095 3.408843 39 H 6.192263 5.894792 4.640136 2.677688 3.409325 40 H 3.792495 4.054545 2.698487 4.589850 2.153326 41 H 4.911102 7.160638 6.303567 9.799016 6.934903 42 H 7.674479 10.100583 9.671242 13.974268 10.660196 43 H 6.559440 8.839429 8.727152 13.703229 9.938503 44 H 3.375601 5.131517 5.039641 9.984604 6.189359 45 H 2.581533 3.956970 3.606913 8.247611 4.576212 46 H 2.786551 4.828540 4.215309 8.596039 5.107922 47 H 2.699275 4.505752 4.408138 9.442745 5.590746 48 H 3.448972 5.729805 5.422658 10.261657 6.544479 21 22 23 24 25 21 C 0.000000 22 C 1.385700 0.000000 23 C 2.414510 1.404241 0.000000 24 C 2.790453 2.427884 1.402678 0.000000 25 C 2.415491 2.790569 2.414615 1.387330 0.000000 26 C 8.108328 9.151600 9.096653 7.970076 6.753127 27 C 8.755361 9.663809 9.408925 8.170528 7.081557 28 C 10.133829 11.041577 10.760222 9.498685 8.435073 29 C 10.916442 11.923434 11.765189 10.554837 9.409767 30 C 10.414748 11.522961 11.527325 10.409581 9.173457 31 C 9.067379 10.199924 10.267027 9.202210 7.933512 32 H 8.210962 8.708904 8.465734 7.680756 7.118210 33 H 9.264506 10.253970 10.315107 9.385870 8.298484 34 H 5.160359 6.056961 5.897419 4.765450 3.566004 35 H 6.825683 8.096568 8.424214 7.559501 6.180986 36 H 2.924773 4.251442 5.287461 5.305453 4.308503 37 H 1.082540 2.128810 3.388346 3.872832 3.403217 38 H 2.144449 1.082608 2.159639 3.409367 3.873166 39 H 3.873231 3.409658 2.158173 1.082779 2.146218 40 H 3.396835 3.872075 3.393274 2.138849 1.081515 41 H 8.298871 9.092832 8.708812 7.421204 6.434106 42 H 11.988937 12.984247 12.795908 11.564559 10.442264 43 H 11.153851 12.314388 12.399771 11.325557 10.056276 44 H 7.183638 8.352908 8.659286 7.859335 6.605597 45 H 5.548730 6.653575 6.938050 6.191342 4.987597 46 H 6.457588 7.445018 7.332304 6.181843 4.955358 47 H 6.775921 7.932877 8.101284 7.147634 5.839999 48 H 7.847785 8.950901 8.956907 7.846870 6.566036 26 27 28 29 30 26 C 0.000000 27 C 1.398791 0.000000 28 C 2.409172 1.384147 0.000000 29 C 2.836905 2.433178 1.384116 0.000000 30 C 2.450424 2.787720 2.376597 1.392194 0.000000 31 C 1.396043 2.376480 2.712432 2.395167 1.384536 32 H 5.701061 5.717046 6.524753 7.261930 7.249300 33 H 3.193775 3.748686 4.162351 4.143965 3.635701 34 H 3.208991 3.611714 4.992842 5.888448 5.652694 35 H 2.795750 4.079243 5.039327 5.109292 4.153245 36 H 7.331745 8.339682 9.626342 10.072767 9.264047 37 H 8.425632 9.213394 10.581029 11.253368 10.628292 38 H 10.135812 10.693182 12.074336 12.928771 12.483127 39 H 8.178464 8.194222 9.466826 10.612765 10.609219 40 H 5.918158 6.131511 7.462078 8.483424 8.337446 41 H 2.150700 1.080278 2.142583 3.403254 3.867800 42 H 3.918910 3.408564 2.149477 1.082176 2.163834 43 H 3.415732 3.869645 3.372708 2.162041 1.082426 44 H 2.783858 4.038022 4.986004 5.062492 4.127640 45 H 3.477820 4.497371 5.726005 6.170804 5.474494 46 H 3.353693 3.696557 4.753114 5.441305 5.213164 47 H 4.020545 4.761223 5.658599 5.962874 5.388453 48 H 2.681866 3.236466 3.955057 4.238713 3.823015 31 32 33 34 35 31 C 0.000000 32 H 6.514256 0.000000 33 H 3.118690 4.167936 0.000000 34 H 4.456369 5.214717 5.063406 0.000000 35 H 2.879279 7.161638 4.763926 3.480513 0.000000 36 H 7.905643 8.820012 8.559878 5.239181 5.202482 37 H 9.256209 8.650440 9.447087 5.696762 6.847666 38 H 11.143104 9.472920 11.107185 7.083170 8.964859 39 H 9.479921 7.742406 9.654284 5.040097 8.091003 40 H 7.156634 6.720357 7.683718 2.761349 5.638652 41 H 3.365673 5.412485 4.318162 3.168617 4.555514 42 H 3.387493 8.037885 4.910900 6.938832 6.115481 43 H 2.136592 8.018786 4.119514 6.576032 4.624333 44 H 2.875500 5.157333 2.695349 3.678294 2.530414 45 H 4.146555 4.610817 3.798566 2.594005 3.019413 46 H 4.248535 7.638395 6.332115 2.691018 3.065936 47 H 4.414584 8.731343 6.838453 3.898833 2.494625 48 H 3.041271 8.018925 5.757488 3.762583 2.477971 36 37 38 39 40 36 H 0.000000 37 H 2.285823 0.000000 38 H 4.700805 2.448836 0.000000 39 H 6.320741 4.955591 4.305217 0.000000 40 H 4.788745 4.301219 4.954676 2.464758 0.000000 41 H 8.234264 8.865123 10.142604 7.344789 5.440912 42 H 11.133928 12.332792 13.995470 11.580310 9.495818 43 H 9.782445 11.286550 13.244966 11.576153 9.260536 44 H 6.007674 7.209192 9.169827 8.362880 6.141609 45 H 4.849618 5.668077 7.481162 6.743693 4.644668 46 H 5.840493 6.889895 8.462785 6.409348 4.094604 47 H 5.398552 6.954187 8.850976 7.570659 5.205878 48 H 6.725258 8.127527 9.934283 8.111213 5.740018 41 42 43 44 45 41 H 0.000000 42 H 4.287063 0.000000 43 H 4.949855 2.518991 0.000000 44 H 4.514624 6.063589 4.607947 0.000000 45 H 4.565617 7.229192 6.132531 1.764871 0.000000 46 H 3.564201 6.387990 6.034922 4.793894 4.463119 47 H 4.951650 6.871578 5.952226 4.881186 4.842027 48 H 3.621829 5.130758 4.501744 4.410781 4.756594 46 47 48 46 H 0.000000 47 H 1.770446 0.000000 48 H 1.772782 1.766800 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2256865 0.0704879 0.0648398 Standard basis: 6-311++G(d,p) (5D, 7F) 809 basis functions, 1283 primitive gaussians, 840 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3100.5326569918 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.01D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.29D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-94581.chk" B after Tr= -0.004629 -0.003271 0.004681 Rot= 1.000000 0.000143 -0.000096 0.000089 Ang= 0.02 deg. ExpMin= 3.60D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 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= 41092203. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 314. Iteration 1 A*A^-1 deviation from orthogonality is 2.53D-15 for 3481 3405. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 314. Iteration 1 A^-1*A deviation from orthogonality is 3.61D-15 for 2823 2708. Error on total polarization charges = 0.02240 SCF Done: E(RB3LYP) = -1795.82722526 A.U. after 11 cycles NFock= 11 Conv=0.70D-08 -V/T= 2.0034 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000007483 0.000006596 0.000006683 2 9 0.000032184 -0.000023479 -0.000000237 3 9 0.000088427 -0.000028815 -0.000069075 4 8 0.000060453 0.000009013 -0.000048072 5 7 -0.000014395 0.000080769 -0.000018559 6 7 0.000007325 -0.000016523 0.000048390 7 7 0.000051196 -0.000005959 0.000032777 8 7 -0.000062219 0.000059130 -0.000053890 9 7 -0.000084941 0.000085893 -0.000088115 10 6 -0.000031734 0.000030926 -0.000068632 11 6 -0.000064848 -0.000142339 0.000040319 12 6 0.000012429 -0.000071193 -0.000012966 13 6 -0.000143108 0.000011851 -0.000043118 14 6 0.000185753 0.000057737 0.000012543 15 6 -0.000076642 -0.000000277 0.000019991 16 6 0.000012920 -0.000083956 0.000022327 17 6 0.000001246 0.000023693 -0.000020687 18 6 0.000022787 -0.000057183 0.000066941 19 6 0.000115736 -0.000143418 0.000124928 20 6 0.000032065 0.000009178 -0.000031893 21 6 0.000018785 -0.000036562 -0.000047127 22 6 0.000008470 0.000020994 -0.000091532 23 6 -0.000002554 0.000029341 -0.000004292 24 6 -0.000074061 0.000035964 0.000024622 25 6 -0.000037840 0.000024264 0.000029357 26 6 0.000029220 -0.000026902 0.000017728 27 6 0.000077755 -0.000050866 -0.000027899 28 6 -0.000220097 0.000072552 0.000118010 29 6 0.000122665 -0.000030170 -0.000078032 30 6 -0.000014466 -0.000004465 0.000047803 31 6 -0.000087221 0.000054757 -0.000033762 32 1 0.000006325 0.000004637 0.000001560 33 1 0.000029762 0.000045749 -0.000022051 34 1 -0.000007719 -0.000026975 0.000061521 35 1 -0.000010543 0.000075241 -0.000010460 36 1 -0.000007187 0.000004798 -0.000003762 37 1 -0.000008493 0.000002884 0.000021510 38 1 0.000013805 -0.000008449 0.000013984 39 1 0.000010637 -0.000003702 0.000004587 40 1 0.000008110 -0.000012502 0.000001385 41 1 -0.000014756 0.000019397 0.000004849 42 1 -0.000010715 -0.000001128 0.000018959 43 1 -0.000016697 0.000003768 0.000002838 44 1 -0.000016939 0.000040719 0.000001977 45 1 0.000025249 -0.000012362 0.000033178 46 1 0.000020978 0.000010129 0.000009151 47 1 -0.000001110 -0.000020955 -0.000004001 48 1 0.000006519 -0.000011804 -0.000009752 ------------------------------------------------------------------- Cartesian Forces: Max 0.000220097 RMS 0.000052844 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000147741 RMS 0.000025856 Search for a local minimum. Step number 13 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS 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= -2.19D-06 DEPred=-1.66D-06 R= 1.32D+00 TightC=F SS= 1.41D+00 RLast= 3.04D-02 DXNew= 7.1352D-01 9.1326D-02 Trust test= 1.32D+00 RLast= 3.04D-02 DXMaxT set to 4.24D-01 ITU= 1 1 1 1 1 0 1 0 1 0 -1 1 0 Eigenvalues --- 0.00095 0.00233 0.00272 0.00388 0.00697 Eigenvalues --- 0.00824 0.00992 0.01261 0.01520 0.01585 Eigenvalues --- 0.01761 0.01837 0.01995 0.02040 0.02056 Eigenvalues --- 0.02113 0.02122 0.02146 0.02156 0.02158 Eigenvalues --- 0.02164 0.02178 0.02188 0.02194 0.02203 Eigenvalues --- 0.02228 0.02237 0.02259 0.02271 0.02285 Eigenvalues --- 0.02335 0.02422 0.02471 0.02511 0.02710 Eigenvalues --- 0.03481 0.04314 0.04405 0.04671 0.05066 Eigenvalues --- 0.05387 0.05471 0.05631 0.05796 0.06016 Eigenvalues --- 0.06880 0.08023 0.08565 0.09721 0.12844 Eigenvalues --- 0.15701 0.15923 0.15961 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16005 Eigenvalues --- 0.16021 0.16126 0.16404 0.16681 0.18145 Eigenvalues --- 0.18381 0.19548 0.21360 0.22003 0.22068 Eigenvalues --- 0.22369 0.22920 0.23075 0.23606 0.23682 Eigenvalues --- 0.24184 0.24505 0.24684 0.24967 0.24998 Eigenvalues --- 0.25033 0.25103 0.25366 0.25698 0.26718 Eigenvalues --- 0.27139 0.27314 0.28387 0.29181 0.29374 Eigenvalues --- 0.30116 0.32102 0.33521 0.34587 0.34708 Eigenvalues --- 0.34762 0.34884 0.35060 0.35255 0.35513 Eigenvalues --- 0.35638 0.35650 0.35663 0.35692 0.35777 Eigenvalues --- 0.35864 0.36001 0.36140 0.36247 0.36827 Eigenvalues --- 0.37070 0.37706 0.41255 0.41455 0.42172 Eigenvalues --- 0.42716 0.42981 0.43654 0.45192 0.46098 Eigenvalues --- 0.46311 0.46410 0.46701 0.47059 0.47090 Eigenvalues --- 0.48062 0.48373 0.48803 0.49429 0.50919 Eigenvalues --- 0.51399 0.52989 0.53970 0.56034 0.59340 Eigenvalues --- 0.63363 0.66790 1.33838 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-1.31911814D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.25692 0.13276 -0.16703 -0.43333 0.03852 RFO-DIIS coefs: 0.03853 0.11827 0.03857 -0.01010 -0.01312 Iteration 1 RMS(Cart)= 0.00531322 RMS(Int)= 0.00001130 Iteration 2 RMS(Cart)= 0.00001885 RMS(Int)= 0.00000018 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30495 -0.00001 0.00047 -0.00020 0.00028 3.30523 R2 3.25845 -0.00001 -0.00009 -0.00003 -0.00012 3.25832 R3 2.58384 -0.00003 0.00003 -0.00007 -0.00005 2.58379 R4 2.57304 0.00012 -0.00026 0.00027 0.00001 2.57304 R5 2.67892 0.00006 -0.00004 0.00011 0.00008 2.67900 R6 1.84490 0.00007 -0.00008 0.00012 0.00004 1.84493 R7 2.57104 0.00002 -0.00005 0.00007 0.00002 2.57105 R8 2.54852 -0.00006 0.00010 -0.00013 -0.00003 2.54849 R9 2.75300 -0.00002 0.00003 -0.00001 0.00002 2.75303 R10 2.49758 0.00001 -0.00011 0.00005 -0.00006 2.49752 R11 2.57398 -0.00006 0.00020 -0.00015 0.00005 2.57402 R12 2.50277 0.00003 -0.00011 0.00009 -0.00002 2.50275 R13 2.46286 -0.00007 -0.00018 -0.00002 -0.00020 2.46266 R14 2.61624 0.00002 0.00008 0.00004 0.00011 2.61635 R15 2.18634 -0.00015 0.00009 -0.00011 -0.00002 2.18633 R16 2.04010 0.00001 -0.00003 0.00002 -0.00001 2.04010 R17 2.03825 0.00001 -0.00001 0.00002 0.00001 2.03826 R18 2.95201 -0.00001 -0.00002 0.00005 0.00003 2.95205 R19 2.05785 0.00004 -0.00004 0.00007 0.00003 2.05788 R20 2.05672 0.00003 -0.00004 0.00005 0.00001 2.05673 R21 2.97781 -0.00012 0.00031 -0.00038 -0.00007 2.97773 R22 2.89670 -0.00000 -0.00021 0.00015 -0.00005 2.89665 R23 2.91462 0.00002 -0.00006 0.00005 -0.00001 2.91462 R24 2.85491 -0.00001 -0.00005 0.00005 -0.00001 2.85490 R25 2.06088 0.00005 -0.00003 0.00006 0.00004 2.06091 R26 2.06153 0.00001 -0.00004 0.00005 0.00001 2.06154 R27 2.06297 0.00001 0.00003 -0.00002 0.00002 2.06299 R28 2.06176 0.00001 -0.00004 0.00005 0.00001 2.06177 R29 2.59120 0.00001 0.00000 0.00002 0.00003 2.59123 R30 2.03717 -0.00000 -0.00004 0.00002 -0.00002 2.03715 R31 2.78424 -0.00003 0.00009 -0.00010 -0.00001 2.78423 R32 2.69884 0.00007 -0.00009 0.00011 0.00002 2.69886 R33 2.65551 -0.00003 0.00006 -0.00002 0.00004 2.65555 R34 2.65377 -0.00005 0.00003 -0.00002 0.00000 2.65378 R35 2.61859 -0.00002 0.00006 -0.00010 -0.00004 2.61855 R36 2.04570 0.00002 -0.00004 0.00004 0.00000 2.04571 R37 2.65363 -0.00005 -0.00001 -0.00001 -0.00002 2.65361 R38 2.04583 0.00001 -0.00005 0.00005 0.00000 2.04584 R39 2.65068 -0.00004 -0.00002 -0.00003 -0.00004 2.65063 R40 2.62167 -0.00001 0.00007 -0.00008 -0.00001 2.62166 R41 2.04616 0.00001 -0.00005 0.00005 0.00000 2.04616 R42 2.04377 -0.00000 -0.00003 -0.00001 -0.00004 2.04373 R43 2.64333 0.00001 0.00004 0.00000 0.00005 2.64338 R44 2.63814 0.00005 -0.00021 0.00020 -0.00001 2.63813 R45 2.61566 -0.00002 -0.00002 -0.00002 -0.00004 2.61562 R46 2.04143 -0.00002 0.00005 -0.00006 -0.00001 2.04142 R47 2.61560 -0.00005 0.00016 -0.00014 0.00002 2.61562 R48 2.63087 0.00005 -0.00012 0.00010 -0.00002 2.63084 R49 2.04502 -0.00002 0.00004 -0.00005 -0.00001 2.04501 R50 2.61639 -0.00002 0.00011 -0.00007 0.00004 2.61643 R51 2.04549 0.00001 -0.00002 0.00003 0.00001 2.04550 A1 1.55969 -0.00001 -0.00016 0.00008 -0.00008 1.55961 A2 1.87255 0.00000 0.00016 -0.00018 -0.00002 1.87253 A3 1.90608 0.00001 0.00008 -0.00002 0.00007 1.90614 A4 2.11821 -0.00001 -0.00036 0.00015 -0.00021 2.11800 A5 2.25885 0.00001 0.00029 -0.00013 0.00016 2.25901 A6 1.79558 -0.00002 -0.00016 0.00004 -0.00012 1.79546 A7 1.79329 -0.00000 -0.00019 0.00009 -0.00010 1.79319 A8 1.96666 0.00002 0.00013 -0.00003 0.00010 1.96676 A9 2.00186 0.00002 0.00021 -0.00008 0.00014 2.00200 A10 2.12612 -0.00000 -0.00001 0.00001 0.00001 2.12612 A11 2.15519 -0.00001 -0.00020 0.00006 -0.00014 2.15504 A12 1.92796 0.00000 0.00005 -0.00003 0.00002 1.92798 A13 2.14993 0.00006 -0.00035 0.00038 0.00003 2.14996 A14 2.20523 -0.00006 0.00030 -0.00035 -0.00005 2.20518 A15 1.98798 -0.00001 -0.00008 -0.00001 -0.00009 1.98789 A16 1.88977 -0.00001 0.00017 -0.00013 0.00004 1.88981 A17 1.85678 -0.00001 -0.00017 0.00001 -0.00015 1.85663 A18 1.92776 0.00001 0.00001 0.00006 0.00006 1.92782 A19 1.90787 0.00001 0.00003 0.00008 0.00012 1.90799 A20 1.89023 0.00000 0.00004 -0.00001 0.00002 1.89025 A21 1.91425 -0.00002 0.00012 -0.00008 0.00004 1.91429 A22 1.92395 0.00003 -0.00009 0.00008 -0.00002 1.92393 A23 1.86756 -0.00000 0.00006 -0.00002 0.00004 1.86760 A24 1.89987 -0.00002 -0.00011 -0.00003 -0.00013 1.89974 A25 1.92490 0.00004 -0.00016 0.00018 0.00002 1.92492 A26 1.93328 -0.00003 0.00018 -0.00013 0.00005 1.93333 A27 1.96024 0.00003 0.00001 0.00005 0.00007 1.96031 A28 1.93434 0.00005 -0.00031 0.00044 0.00013 1.93447 A29 1.87911 -0.00005 0.00011 -0.00025 -0.00014 1.87897 A30 1.91372 -0.00006 0.00025 -0.00025 -0.00001 1.91372 A31 1.89197 0.00003 0.00003 0.00004 0.00007 1.89204 A32 1.88202 0.00001 -0.00009 -0.00004 -0.00013 1.88189 A33 1.93662 -0.00004 0.00028 -0.00036 -0.00008 1.93654 A34 1.91745 0.00003 -0.00009 0.00020 0.00010 1.91755 A35 1.93305 0.00002 -0.00021 0.00022 0.00001 1.93307 A36 1.89229 0.00000 0.00002 -0.00002 -0.00000 1.89229 A37 1.89677 -0.00000 0.00011 -0.00011 -0.00001 1.89677 A38 1.88643 -0.00001 -0.00010 0.00008 -0.00003 1.88640 A39 1.97979 0.00001 -0.00004 0.00002 -0.00002 1.97976 A40 2.13726 -0.00001 -0.00072 0.00027 -0.00045 2.13681 A41 2.16587 -0.00001 0.00076 -0.00028 0.00047 2.16634 A42 1.93130 0.00001 0.00024 -0.00008 0.00016 1.93145 A43 2.09964 -0.00001 -0.00012 -0.00005 -0.00017 2.09947 A44 2.25213 0.00001 -0.00011 0.00013 0.00002 2.25216 A45 1.98730 -0.00003 -0.00018 0.00002 -0.00015 1.98715 A46 2.09012 -0.00000 0.00005 -0.00005 0.00000 2.09012 A47 2.20566 0.00003 0.00013 0.00003 0.00016 2.20582 A48 2.11555 -0.00001 0.00017 -0.00010 0.00007 2.11562 A49 2.09810 0.00003 -0.00000 0.00009 0.00008 2.09818 A50 2.06953 -0.00002 -0.00017 0.00001 -0.00015 2.06938 A51 2.11148 0.00001 0.00008 -0.00003 0.00005 2.11153 A52 2.10031 0.00001 0.00003 0.00015 0.00018 2.10049 A53 2.07134 -0.00002 -0.00011 -0.00012 -0.00023 2.07111 A54 2.09201 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3.08974 0.00003 -0.00023 0.00000 -0.00023 3.08951 D43 -1.04624 0.00000 -0.00013 0.00004 -0.00009 -1.04633 D44 1.00821 0.00001 -0.00035 0.00008 -0.00026 1.00795 D45 0.97048 0.00001 -0.00008 -0.00012 -0.00020 0.97028 D46 3.11768 -0.00002 0.00002 -0.00009 -0.00006 3.11762 D47 -1.11106 -0.00001 -0.00019 -0.00004 -0.00023 -1.11129 D48 -0.01656 0.00000 -0.00073 0.00022 -0.00051 -0.01706 D49 3.13493 -0.00000 -0.00024 -0.00033 -0.00057 3.13436 D50 2.06458 0.00000 -0.00064 0.00021 -0.00042 2.06416 D51 -1.06712 -0.00001 -0.00014 -0.00034 -0.00048 -1.06761 D52 -2.11415 -0.00002 -0.00076 0.00022 -0.00054 -2.11469 D53 1.03733 -0.00003 -0.00026 -0.00034 -0.00060 1.03673 D54 1.03517 0.00001 0.00020 -0.00044 -0.00025 1.03492 D55 3.12743 0.00001 0.00033 -0.00057 -0.00023 3.12720 D56 -1.07302 0.00003 0.00001 -0.00021 -0.00020 -1.07322 D57 -1.12358 -0.00002 0.00041 -0.00086 -0.00046 -1.12404 D58 0.96869 -0.00003 0.00054 -0.00099 -0.00044 0.96824 D59 3.05141 -0.00001 0.00022 -0.00063 -0.00040 3.05101 D60 3.10916 -0.00001 0.00036 -0.00070 -0.00033 3.10883 D61 -1.08176 -0.00001 0.00050 -0.00082 -0.00032 -1.08208 D62 1.00097 0.00001 0.00018 -0.00046 -0.00028 1.00069 D63 2.32033 -0.00001 0.00238 -0.00027 0.00211 2.32244 D64 -0.84803 -0.00000 0.00223 -0.00015 0.00209 -0.84594 D65 -1.78899 0.00001 0.00235 -0.00007 0.00228 -1.78671 D66 1.32584 0.00002 0.00221 0.00005 0.00226 1.32809 D67 0.26766 0.00001 0.00247 -0.00019 0.00228 0.26994 D68 -2.90070 0.00002 0.00233 -0.00007 0.00226 -2.89844 D69 -0.00969 -0.00000 0.00014 0.00006 0.00020 -0.00950 D70 -3.13566 -0.00001 -0.00012 -0.00031 -0.00043 -3.13609 D71 3.11488 0.00000 0.00092 0.00001 0.00093 3.11580 D72 -0.01109 -0.00001 0.00066 -0.00037 0.00029 -0.01079 D73 2.93345 0.00001 0.00641 0.00007 0.00648 2.93993 D74 -0.21165 0.00001 0.00643 0.00015 0.00658 -0.20507 D75 -0.22461 0.00002 0.00668 0.00047 0.00715 -0.21746 D76 2.91348 0.00002 0.00670 0.00054 0.00725 2.92073 D77 3.13113 0.00001 0.00029 0.00020 0.00049 3.13162 D78 -0.02208 0.00000 0.00075 0.00001 0.00076 -0.02132 D79 -0.00701 0.00000 0.00027 0.00012 0.00039 -0.00662 D80 3.12296 -0.00000 0.00072 -0.00007 0.00066 3.12362 D81 -3.13274 -0.00001 -0.00017 -0.00026 -0.00043 -3.13317 D82 0.00145 -0.00001 -0.00007 -0.00025 -0.00032 0.00113 D83 0.00544 -0.00000 -0.00014 -0.00019 -0.00033 0.00511 D84 3.13963 -0.00000 -0.00005 -0.00017 -0.00022 3.13941 D85 0.00419 -0.00000 -0.00021 0.00001 -0.00020 0.00399 D86 3.13912 -0.00000 0.00001 -0.00002 -0.00001 3.13910 D87 -3.12597 0.00000 -0.00066 0.00019 -0.00047 -3.12644 D88 0.00896 0.00000 -0.00044 0.00016 -0.00028 0.00868 D89 3.14003 0.00000 0.00001 0.00007 0.00007 3.14010 D90 0.00031 0.00000 0.00003 -0.00007 -0.00005 0.00027 D91 0.00509 0.00000 -0.00021 0.00010 -0.00012 0.00497 D92 -3.13462 0.00000 -0.00019 -0.00004 -0.00024 -3.13486 D93 -3.14157 -0.00000 0.00012 -0.00013 -0.00002 -3.14158 D94 0.00247 -0.00000 0.00001 -0.00009 -0.00007 0.00239 D95 -0.00185 -0.00000 0.00010 0.00001 0.00010 -0.00175 D96 -3.14101 -0.00000 -0.00001 0.00005 0.00005 -3.14096 D97 -0.00108 0.00000 -0.00004 0.00013 0.00009 -0.00099 D98 -3.13526 0.00000 -0.00013 0.00011 -0.00002 -3.13528 D99 3.13807 0.00000 0.00007 0.00008 0.00015 3.13821 D100 0.00389 0.00000 -0.00003 0.00006 0.00003 0.00392 D101 -3.13304 -0.00000 0.00038 -0.00037 0.00001 -3.13303 D102 0.01148 -0.00001 0.00050 -0.00051 -0.00001 0.01147 D103 -0.00070 0.00000 -0.00008 0.00015 0.00007 -0.00063 D104 -3.13937 -0.00000 0.00004 0.00001 0.00005 -3.13932 D105 -0.00654 -0.00000 -0.00061 0.00061 0.00001 -0.00653 D106 3.13446 0.00000 -0.00035 0.00030 -0.00004 3.13441 D107 -3.13859 -0.00001 -0.00013 0.00008 -0.00005 -3.13864 D108 0.00240 -0.00000 0.00013 -0.00023 -0.00010 0.00230 D109 3.14060 -0.00000 0.00002 -0.00005 -0.00002 3.14057 D110 -0.00124 0.00000 -0.00004 0.00005 0.00001 -0.00123 D111 -0.00394 0.00000 -0.00009 0.00009 0.00000 -0.00394 D112 3.13741 0.00001 -0.00015 0.00019 0.00004 3.13744 D113 -3.14029 -0.00000 0.00005 -0.00008 -0.00003 -3.14033 D114 0.00111 0.00000 -0.00006 0.00008 0.00002 0.00113 D115 0.00155 -0.00000 0.00011 -0.00017 -0.00007 0.00148 D116 -3.14023 0.00000 -0.00000 -0.00001 -0.00001 -3.14025 D117 0.00011 0.00000 -0.00006 0.00010 0.00003 0.00014 D118 -3.14111 0.00001 -0.00013 0.00019 0.00006 -3.14105 D119 -3.14130 -0.00000 0.00005 -0.00007 -0.00002 -3.14131 D120 0.00067 0.00000 -0.00002 0.00003 0.00001 0.00068 D121 3.13887 0.00000 0.00020 -0.00020 0.00000 3.13887 D122 -0.00213 -0.00000 -0.00006 0.00011 0.00005 -0.00208 D123 -0.00309 0.00000 0.00026 -0.00029 -0.00002 -0.00311 D124 3.13909 -0.00000 0.00001 0.00002 0.00003 3.13912 Item Value Threshold Converged? Maximum Force 0.000148 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.033979 0.001800 NO RMS Displacement 0.005314 0.001200 NO Predicted change in Energy=-6.181479D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.934098 8.080044 6.767069 2 9 0 -1.989103 10.802312 2.725678 3 9 0 2.432662 9.271011 -0.050304 4 8 0 1.112231 8.451578 4.497271 5 7 0 1.108128 11.304031 5.048937 6 7 0 2.133409 11.114506 5.922982 7 7 0 2.610067 12.812488 4.509982 8 7 0 -0.481774 7.375185 6.523048 9 7 0 3.721759 4.022514 11.955360 10 6 0 3.005758 12.037910 5.558225 11 6 0 1.414350 12.322547 4.219728 12 6 0 -0.093683 10.482229 5.100612 13 6 0 -0.036958 9.219691 4.182400 14 6 0 -1.341922 8.366148 4.409378 15 6 0 -1.403618 7.133311 3.484638 16 6 0 -1.452442 7.926255 5.850434 17 6 0 -2.151638 7.347914 8.117888 18 6 0 -0.849461 7.042503 7.815723 19 6 0 2.951886 4.533799 11.259353 20 6 0 0.129100 6.403324 8.712735 21 6 0 -0.122684 6.270267 10.088834 22 6 0 0.795970 5.657775 10.926108 23 6 0 2.000922 5.164268 10.400368 24 6 0 2.267427 5.294878 9.029471 25 6 0 1.339398 5.908367 8.200578 26 6 0 0.091239 9.636503 2.712898 27 6 0 1.214051 9.262574 1.967137 28 6 0 1.325129 9.652590 0.643750 29 6 0 0.363948 10.410095 -0.002875 30 6 0 -0.759610 10.790676 0.725787 31 6 0 -0.869769 10.402084 2.050120 32 1 0 3.950585 12.160501 6.065915 33 1 0 0.750850 12.672847 3.444850 34 1 0 0.926224 7.979790 5.331522 35 1 0 -2.197704 9.005197 4.188843 36 1 0 -2.694151 7.177237 9.033671 37 1 0 -1.038886 6.656352 10.517094 38 1 0 0.588993 5.564652 11.984661 39 1 0 3.195112 4.915146 8.620063 40 1 0 1.547610 6.001064 7.143370 41 1 0 1.990005 8.667786 2.426605 42 1 0 0.487463 10.693843 -1.039853 43 1 0 -1.546505 11.382925 0.276684 44 1 0 -0.946002 11.106637 4.836893 45 1 0 -0.206988 10.169080 6.136789 46 1 0 -0.545560 6.479738 3.647981 47 1 0 -2.313603 6.564463 3.684936 48 1 0 -1.417474 7.436372 2.436624 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.963527 0.000000 3 F 8.757687 5.440860 0.000000 4 O 4.654331 4.275835 4.805772 0.000000 5 N 5.448455 3.904113 5.647107 2.905312 0.000000 6 N 5.966580 5.226407 6.258448 3.188517 1.360543 7 N 7.630742 5.326998 5.776654 4.610987 2.195844 8 N 2.563253 5.332660 7.436198 2.793429 4.487385 9 N 9.363886 12.797134 13.166034 9.058109 10.370643 10 C 7.239330 5.873557 6.280109 4.191997 2.097368 11 C 6.587622 4.015818 5.346213 3.892647 1.348604 12 C 4.076215 3.055386 5.863565 2.437578 1.456838 13 C 4.046323 2.904755 4.900758 1.417665 2.531123 14 C 2.859298 3.031268 5.912277 2.457211 3.878523 15 C 3.743397 3.792147 5.637608 3.015419 5.113786 16 C 1.749050 4.280632 7.191739 2.946958 4.313733 17 C 1.724231 6.405873 9.562084 4.997977 5.974563 18 C 2.553797 6.429892 8.809822 4.104370 5.444987 19 C 8.209829 11.684658 12.272698 8.028641 9.370419 20 C 3.997524 7.725460 9.503730 4.788740 6.196680 21 C 4.713117 8.845282 10.878252 6.127700 7.228709 22 C 6.089204 10.073229 11.671155 7.016787 8.155905 23 C 6.786534 10.325149 11.236916 6.814891 8.193387 24 C 6.319136 9.390830 9.913589 5.642701 7.300586 25 C 5.003389 8.062515 8.976617 4.498223 6.252960 26 C 5.292592 2.384763 3.640209 2.372859 3.044962 27 C 6.453283 3.634057 2.356937 2.658883 3.698142 28 C 7.622922 4.079266 1.361596 4.041952 4.709567 29 C 7.882790 3.624318 2.362063 4.964578 5.183988 30 C 6.969434 2.347627 3.619710 4.816561 4.737257 31 C 5.648268 1.367285 4.073961 3.704233 3.703848 32 H 8.033717 6.948508 6.932631 4.926764 3.138048 33 H 6.760903 3.394622 5.159174 4.365466 2.138784 34 H 4.119822 4.822466 5.735909 0.976297 3.341186 35 H 2.836447 2.326798 6.283416 3.370058 4.117393 36 H 2.451555 7.309517 10.638924 6.057344 6.882286 37 H 4.436375 8.876827 11.426197 6.639910 7.490749 38 H 6.779576 10.945704 12.727002 8.041712 9.017441 39 H 7.142646 9.812165 9.732942 5.817402 7.610933 40 H 4.954743 7.421343 7.951404 3.632688 5.718502 41 H 6.590285 4.525367 2.587451 2.259401 3.821534 42 H 8.915551 4.508256 2.605275 6.006483 6.150685 43 H 7.413469 2.555499 4.516732 5.785760 5.461474 44 H 4.103458 2.374427 6.218487 3.376537 2.074459 45 H 3.492629 3.900333 6.786339 2.716279 2.049650 46 H 4.242028 4.649635 5.508024 2.712512 5.288777 47 H 3.490207 4.357159 6.618493 3.994675 6.002687 48 H 4.633272 3.426348 4.937029 3.417062 5.306753 6 7 8 9 10 6 N 0.000000 7 N 2.259848 0.000000 8 N 4.602368 6.570858 0.000000 9 N 9.445041 11.572949 7.643305 0.000000 10 C 1.321633 1.362115 5.902099 10.280203 0.000000 11 C 2.208502 1.324397 5.777279 11.578199 2.098850 12 C 2.456829 3.617901 3.439137 10.162337 3.498012 13 C 3.366073 4.474621 3.013088 10.077575 4.369597 14 C 4.682136 5.949645 2.487863 10.072232 5.805515 15 C 5.857133 7.029512 3.184373 10.377846 6.913570 16 C 4.798806 6.494310 1.303182 8.904026 6.071791 17 C 6.112811 8.096443 2.309264 7.764101 7.426081 18 C 5.390844 7.495931 1.384514 6.866803 6.701724 19 C 8.511902 10.686793 6.503544 1.156954 9.424301 20 C 5.830542 8.055787 2.472329 5.393521 7.069275 21 C 6.775761 9.021761 3.750282 4.828670 7.973661 22 C 7.523027 9.779956 4.895821 3.506234 8.625744 23 C 7.447810 9.672795 5.107401 2.585127 8.467763 24 C 6.598206 8.778249 4.262387 3.506397 7.619919 25 C 5.737750 7.931076 2.877904 4.830163 6.879686 26 C 4.081617 4.434059 4.467566 11.407045 4.728326 27 C 4.463584 4.584409 5.214823 11.554715 4.879407 28 C 5.537220 5.155944 6.558782 12.860565 5.715446 29 C 6.224385 5.584122 7.246627 13.966943 6.368263 30 C 5.956951 5.455508 6.734315 13.856190 6.251883 31 C 4.952342 4.895939 5.414771 12.644953 5.477448 32 H 2.101586 2.154763 6.538657 10.048122 1.079572 33 H 3.237442 2.147252 6.249791 12.493332 3.155013 34 H 3.410802 5.183167 1.941067 8.206722 4.565544 35 H 5.120055 6.141111 3.324134 10.962936 6.176453 36 H 6.963032 8.964069 3.352167 7.723499 8.257956 37 H 7.144541 9.343353 4.096278 5.627561 8.361261 38 H 8.362420 10.605974 5.852674 3.491886 9.436255 39 H 6.843503 8.922054 4.895790 3.492614 7.755287 40 H 5.289594 7.379637 2.528124 5.638868 6.409555 41 H 4.269855 4.680116 4.955941 10.741262 4.711320 42 H 7.167090 6.308310 8.315671 14.961380 7.189086 43 H 6.744961 6.102585 7.497512 14.775714 7.003340 44 H 3.265337 3.957578 4.120966 11.074537 4.123591 45 H 2.533180 4.191646 2.833823 9.331190 3.761515 46 H 5.816665 7.127745 3.011960 9.657148 6.866889 47 H 6.744454 7.997564 3.473866 10.549266 7.858972 48 H 6.188064 7.030115 4.192629 11.343389 7.105176 11 12 13 14 15 11 C 0.000000 12 C 2.537102 0.000000 13 C 3.425697 1.562157 0.000000 14 C 4.825566 2.552196 1.575749 0.000000 15 C 5.950585 3.942404 2.589906 1.542348 0.000000 16 C 5.495915 2.990228 2.541439 1.510749 2.495623 17 C 7.256645 4.812802 4.843913 3.930074 4.698147 18 C 6.777528 4.446880 4.312928 3.687511 4.367337 19 C 10.610604 9.087871 8.998558 8.946834 9.282999 20 C 7.541630 5.452938 5.336988 4.953329 5.496827 21 C 8.569654 6.528693 6.602455 6.175392 6.782406 22 C 9.475078 7.615986 7.671937 7.373848 7.898789 23 C 9.475512 7.794581 7.698216 7.570904 7.955837 24 C 8.558592 6.922383 6.648943 6.618561 6.899390 25 C 7.549469 5.708215 5.385627 5.253890 5.591486 26 C 3.352013 2.539808 1.532842 2.558476 3.015983 27 C 3.804959 3.607823 2.544454 3.647070 3.699833 28 C 4.463658 4.750257 3.816375 4.790412 4.675839 29 C 4.753019 5.124471 4.369704 5.153222 5.101407 30 C 4.390939 4.435954 3.865022 4.448176 4.626265 31 C 3.689522 3.148687 2.576479 3.151835 3.609393 32 H 3.141203 4.483805 5.300612 6.719513 7.784801 33 H 1.078600 2.872906 3.617859 4.884431 5.943885 34 H 4.509311 2.712145 1.945650 2.478731 3.091224 35 H 4.904355 2.727609 2.171376 1.090588 2.151845 36 H 8.156472 5.757983 5.896366 4.962471 5.697295 37 H 8.819350 6.698434 6.906730 6.349757 7.058041 38 H 10.326884 8.487564 8.638658 8.304320 8.870264 39 H 8.797934 7.361734 6.976263 7.086886 7.241627 40 H 6.966103 5.191103 4.651641 4.627930 4.835086 41 H 4.111441 3.845032 2.737881 3.888973 3.871786 42 H 5.583457 6.171533 5.451612 6.201527 6.060083 43 H 5.019675 5.117834 4.713059 5.120738 5.326407 44 H 2.725911 1.088982 2.194377 2.801750 4.222005 45 H 3.307760 1.088377 2.179424 2.742734 4.204964 46 H 6.189229 4.281853 2.837538 2.184596 1.090918 47 H 6.880346 4.720283 3.532820 2.171416 1.091687 48 H 5.922279 4.257522 2.851979 2.182189 1.091041 16 17 18 19 20 16 C 0.000000 17 C 2.442273 0.000000 18 C 2.237625 1.371220 0.000000 19 C 7.756498 6.620725 5.709853 0.000000 20 C 3.607404 2.539264 1.473351 4.236567 0.000000 21 C 4.740737 3.026980 2.508303 3.720002 1.405257 22 C 5.996985 4.408068 3.781456 2.454047 2.428905 23 C 6.344777 5.217449 4.281686 1.428174 2.808394 24 C 5.555884 4.957224 3.773906 2.453589 2.429283 25 C 4.170062 3.777097 2.495091 3.720976 1.404317 26 C 3.892562 6.283475 5.801085 10.356775 6.815639 27 C 4.896522 7.268116 6.587318 10.570083 7.406451 28 C 6.148552 8.559333 7.935905 11.897033 8.780475 29 C 6.612864 9.036145 8.599042 12.964030 9.595376 30 C 5.911593 8.272455 8.020229 12.801552 9.155873 31 C 4.572923 6.912955 6.673034 11.569434 7.834428 32 H 6.867894 8.037955 7.231609 9.280937 7.399628 33 H 5.759467 7.656150 7.305224 11.495874 8.212436 34 H 2.435198 4.199564 3.194186 7.149640 3.814873 35 H 2.116699 4.264517 4.338685 9.823634 5.713962 36 H 3.497980 1.078012 2.214595 6.619604 2.944943 37 H 4.854008 2.733617 2.735397 4.580659 2.164237 38 H 6.882831 5.063893 4.651154 2.678057 3.408866 39 H 6.191719 5.895615 4.640171 2.677767 3.409353 40 H 3.791881 4.055629 2.698630 4.589790 2.153344 41 H 4.911508 7.161422 6.304499 9.799618 6.935863 42 H 7.674558 10.100709 9.671654 13.974620 10.660674 43 H 6.559276 8.839230 8.727098 13.702739 9.938362 44 H 3.376178 5.132883 5.039835 9.982170 6.188631 45 H 2.581361 3.957954 3.606533 8.244728 4.574863 46 H 2.786691 4.828382 4.216531 8.599523 5.110063 47 H 2.699159 4.504563 4.408587 9.445675 5.592096 48 H 3.448957 5.729186 5.423327 10.264345 6.545888 21 22 23 24 25 21 C 0.000000 22 C 1.385676 0.000000 23 C 2.414537 1.404230 0.000000 24 C 2.790387 2.427779 1.402655 0.000000 25 C 2.415401 2.790453 2.414617 1.387325 0.000000 26 C 8.110595 9.153346 9.096427 7.967723 6.750669 27 C 8.758009 9.666050 9.409286 8.168768 7.079703 28 C 10.136364 11.043797 10.760731 9.497258 8.433567 29 C 10.918680 11.925346 11.765452 10.553292 9.408172 30 C 10.416641 11.524454 11.527121 10.407590 9.171438 31 C 9.069232 10.201290 10.266559 9.199832 7.931081 32 H 8.214028 8.709680 8.457893 7.665016 7.103820 33 H 9.268150 10.255851 10.311191 9.376696 8.289844 34 H 5.162819 6.058723 5.897062 4.762606 3.562722 35 H 6.826085 8.096793 8.424027 7.558806 6.180248 36 H 2.923766 4.251003 5.288063 5.306651 4.309709 37 H 1.082541 2.128648 3.388269 3.872768 3.403228 38 H 2.144420 1.082611 2.159591 3.409262 3.873052 39 H 3.873165 3.409578 2.158156 1.082779 2.146190 40 H 3.396779 3.871940 3.393192 2.138740 1.081496 41 H 8.301886 9.095463 8.709515 7.419658 6.432453 42 H 11.991163 12.986200 12.796305 11.563235 10.440888 43 H 11.155484 12.315631 12.399391 11.323501 10.054219 44 H 7.186878 8.354825 8.657272 7.853686 6.599957 45 H 5.552163 6.655477 6.935497 6.184512 4.980382 46 H 6.458118 7.446238 7.335513 6.186859 4.960410 47 H 6.774702 7.932598 8.103869 7.152744 5.845161 48 H 7.848095 8.951764 8.959302 7.850485 6.569498 26 27 28 29 30 26 C 0.000000 27 C 1.398816 0.000000 28 C 2.409173 1.384126 0.000000 29 C 2.836941 2.433193 1.384127 0.000000 30 C 2.450442 2.787720 2.376574 1.392183 0.000000 31 C 1.396039 2.376483 2.712415 2.395185 1.384556 32 H 5.701565 5.717217 6.525527 7.263477 7.251160 33 H 3.192213 3.745417 4.159075 4.142046 3.635569 34 H 3.209219 3.612127 4.993254 5.888831 5.652955 35 H 2.795751 4.079496 5.039559 5.109433 4.153168 36 H 7.332023 8.340178 9.626669 10.072860 9.263926 37 H 8.429944 9.217910 10.585316 11.257365 10.632042 38 H 10.138705 10.696547 12.077640 12.931744 12.485684 39 H 8.174341 8.190614 9.463709 10.609667 10.605719 40 H 5.913250 6.127161 7.458432 8.479944 8.333608 41 H 2.150741 1.080272 2.142538 3.403245 3.867793 42 H 3.918941 3.408585 2.149514 1.082170 2.163805 43 H 3.415748 3.869649 3.372696 2.162032 1.082431 44 H 2.783616 4.037560 4.985452 5.062064 4.127440 45 H 3.477875 4.497455 5.726048 6.170862 5.474552 46 H 3.353366 3.696707 4.753091 5.440925 5.212411 47 H 4.020641 4.761825 5.659126 5.963062 5.388166 48 H 2.681999 3.237337 3.955741 4.238827 3.822448 31 32 33 34 35 31 C 0.000000 32 H 6.515708 0.000000 33 H 3.118981 4.167827 0.000000 34 H 4.456534 5.211951 5.061133 0.000000 35 H 2.879035 7.161061 4.764363 3.480819 0.000000 36 H 7.905567 8.820035 8.561815 5.239954 5.201947 37 H 9.260062 8.660454 9.456109 5.701167 6.848846 38 H 11.145575 9.478243 11.112201 7.085964 8.965367 39 H 9.475965 7.719429 9.640496 5.035316 8.089913 40 H 7.152196 6.698796 7.669848 2.753956 5.637502 41 H 3.365685 5.411794 4.314260 3.169150 4.555901 42 H 3.387497 8.039667 4.909012 6.939237 6.115629 43 H 2.136608 8.021085 4.120560 6.576253 4.624137 44 H 2.875467 5.157295 2.696313 3.677915 2.530371 45 H 4.146617 4.610444 3.799057 2.593379 3.018621 46 H 4.247714 7.637591 6.330603 2.692696 3.065951 47 H 4.414138 8.730679 6.838192 3.900112 2.494903 48 H 3.040529 8.019052 5.756633 3.764127 2.477952 36 37 38 39 40 36 H 0.000000 37 H 2.282929 0.000000 38 H 4.699767 2.448582 0.000000 39 H 6.322305 4.955528 4.305140 0.000000 40 H 4.790528 4.301322 4.954543 2.464569 0.000000 41 H 8.235070 8.869952 10.146365 7.341221 5.436451 42 H 11.133961 12.336697 13.998460 11.577508 9.492694 43 H 9.782113 11.290003 13.247241 11.572687 9.256855 44 H 6.009089 7.216533 9.173898 8.354386 6.132277 45 H 4.850674 5.676124 7.485449 6.733852 4.632945 46 H 5.840257 6.889069 8.463145 6.415776 4.102224 47 H 5.397155 6.950664 8.849301 7.577709 5.214131 48 H 6.724439 8.126853 9.934498 8.115876 5.745023 41 42 43 44 45 41 H 0.000000 42 H 4.287059 0.000000 43 H 4.949852 2.518954 0.000000 44 H 4.514158 6.063115 4.607867 0.000000 45 H 4.565756 7.229235 6.132582 1.764904 0.000000 46 H 3.564885 6.387614 6.033969 4.793961 4.463188 47 H 4.952616 6.871782 5.951655 4.881463 4.841764 48 H 3.623174 5.130868 4.500808 4.410717 4.756489 46 47 48 46 H 0.000000 47 H 1.770457 0.000000 48 H 1.772785 1.766792 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2257109 0.0705204 0.0648287 Standard basis: 6-311++G(d,p) (5D, 7F) 809 basis functions, 1283 primitive gaussians, 840 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3100.6190622539 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.00D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.27D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-94581.chk" B after Tr= -0.002323 -0.001631 0.002312 Rot= 1.000000 0.000071 -0.000047 0.000044 Ang= 0.01 deg. ExpMin= 3.60D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 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= 41158848. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 3652. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3652 149. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 3616. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 3175 1487. Error on total polarization charges = 0.02240 SCF Done: E(RB3LYP) = -1795.82722593 A.U. after 10 cycles NFock= 10 Conv=0.96D-08 -V/T= 2.0034 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000040814 -0.000002174 -0.000014344 2 9 0.000025165 -0.000013194 0.000001731 3 9 0.000089352 -0.000030236 -0.000067977 4 8 0.000054614 0.000026001 -0.000041029 5 7 -0.000040539 0.000020839 -0.000031961 6 7 -0.000001739 0.000015633 0.000012784 7 7 0.000049977 -0.000038663 0.000069677 8 7 -0.000017908 0.000005145 -0.000035390 9 7 -0.000075102 0.000063213 -0.000078870 10 6 0.000047728 0.000071916 -0.000053936 11 6 -0.000099833 -0.000122531 0.000036459 12 6 0.000022367 -0.000027069 -0.000019116 13 6 -0.000151017 -0.000012858 0.000000464 14 6 0.000189983 0.000062445 0.000004782 15 6 -0.000070777 -0.000006887 0.000013944 16 6 -0.000076663 -0.000025039 0.000025447 17 6 0.000005577 0.000009306 0.000006540 18 6 0.000017346 -0.000025301 0.000048465 19 6 0.000101338 -0.000102788 0.000110931 20 6 0.000027458 0.000003205 -0.000026242 21 6 0.000016883 -0.000024112 -0.000032855 22 6 0.000002110 0.000017803 -0.000070452 23 6 0.000003100 0.000012518 -0.000010178 24 6 -0.000063882 0.000025866 0.000023127 25 6 -0.000035513 0.000020338 0.000019339 26 6 0.000046404 -0.000042945 0.000000240 27 6 0.000062907 -0.000047789 -0.000009496 28 6 -0.000213094 0.000081470 0.000094755 29 6 0.000120703 -0.000038745 -0.000065864 30 6 -0.000024039 -0.000004654 0.000059992 31 6 -0.000077305 0.000063373 -0.000045845 32 1 0.000011174 -0.000001141 0.000006167 33 1 0.000031417 0.000034934 -0.000023611 34 1 -0.000024018 -0.000012628 0.000023358 35 1 -0.000007857 0.000052194 -0.000013069 36 1 -0.000007538 -0.000001187 -0.000004138 37 1 -0.000005600 0.000004405 0.000014484 38 1 0.000011086 -0.000008532 0.000012627 39 1 0.000010216 -0.000003342 0.000003087 40 1 0.000006124 -0.000011450 0.000001004 41 1 -0.000013227 0.000016204 0.000010048 42 1 -0.000005891 -0.000002248 0.000016353 43 1 -0.000014425 0.000002789 0.000005467 44 1 -0.000018034 0.000028621 0.000003542 45 1 0.000018989 -0.000015782 0.000022125 46 1 0.000020260 0.000008289 0.000008164 47 1 0.000003125 -0.000013647 -0.000002276 48 1 0.000007786 -0.000011568 -0.000008455 ------------------------------------------------------------------- Cartesian Forces: Max 0.000213094 RMS 0.000048481 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000125536 RMS 0.000023392 Search for a local minimum. Step number 14 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 DE= -6.72D-07 DEPred=-6.18D-07 R= 1.09D+00 Trust test= 1.09D+00 RLast= 1.60D-02 DXMaxT set to 4.24D-01 ITU= 0 1 1 1 1 1 0 1 0 1 0 -1 1 0 Eigenvalues --- 0.00120 0.00220 0.00233 0.00378 0.00685 Eigenvalues --- 0.00821 0.00984 0.01284 0.01542 0.01587 Eigenvalues --- 0.01761 0.01832 0.01984 0.02039 0.02055 Eigenvalues --- 0.02113 0.02121 0.02146 0.02158 0.02159 Eigenvalues --- 0.02166 0.02177 0.02188 0.02195 0.02203 Eigenvalues --- 0.02228 0.02237 0.02258 0.02272 0.02285 Eigenvalues --- 0.02340 0.02425 0.02477 0.02511 0.02726 Eigenvalues --- 0.03486 0.04331 0.04452 0.04744 0.05052 Eigenvalues --- 0.05386 0.05470 0.05624 0.05817 0.05984 Eigenvalues --- 0.06858 0.08043 0.08570 0.09715 0.12847 Eigenvalues --- 0.15682 0.15937 0.15971 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16004 0.16005 Eigenvalues --- 0.16033 0.16120 0.16347 0.16713 0.18020 Eigenvalues --- 0.18168 0.19546 0.21263 0.22038 0.22137 Eigenvalues --- 0.22389 0.22932 0.23205 0.23498 0.23716 Eigenvalues --- 0.24165 0.24457 0.24683 0.24964 0.25008 Eigenvalues --- 0.25042 0.25112 0.25538 0.25640 0.26047 Eigenvalues --- 0.26984 0.27144 0.28361 0.28834 0.29463 Eigenvalues --- 0.30060 0.32162 0.34185 0.34592 0.34714 Eigenvalues --- 0.34785 0.34871 0.35038 0.35223 0.35525 Eigenvalues --- 0.35635 0.35647 0.35673 0.35695 0.35777 Eigenvalues --- 0.35828 0.35982 0.36142 0.36242 0.37066 Eigenvalues --- 0.37467 0.37629 0.41272 0.41463 0.42174 Eigenvalues --- 0.42370 0.42843 0.43777 0.45193 0.46045 Eigenvalues --- 0.46332 0.46408 0.46700 0.46865 0.47163 Eigenvalues --- 0.48097 0.48474 0.48558 0.49264 0.50791 Eigenvalues --- 0.51416 0.52885 0.54077 0.54680 0.59302 Eigenvalues --- 0.64070 0.67659 1.32816 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-7.23602098D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.59004 -0.48762 -0.27792 0.04265 0.10393 RFO-DIIS coefs: 0.00338 0.03081 0.01341 -0.00342 -0.01526 Iteration 1 RMS(Cart)= 0.00322429 RMS(Int)= 0.00000258 Iteration 2 RMS(Cart)= 0.00000413 RMS(Int)= 0.00000009 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30523 -0.00004 0.00021 -0.00017 0.00003 3.30526 R2 3.25832 0.00000 -0.00004 0.00001 -0.00003 3.25829 R3 2.58379 -0.00002 -0.00004 -0.00004 -0.00008 2.58371 R4 2.57304 0.00012 0.00002 0.00023 0.00025 2.57329 R5 2.67900 0.00001 0.00003 0.00010 0.00013 2.67913 R6 1.84493 0.00003 0.00005 0.00003 0.00008 1.84501 R7 2.57105 0.00005 0.00003 0.00004 0.00008 2.57113 R8 2.54849 -0.00006 -0.00004 -0.00009 -0.00013 2.54836 R9 2.75303 -0.00002 -0.00000 0.00003 0.00003 2.75305 R10 2.49752 0.00003 -0.00003 0.00006 0.00002 2.49755 R11 2.57402 -0.00008 -0.00000 -0.00010 -0.00010 2.57392 R12 2.50275 0.00006 0.00000 0.00010 0.00010 2.50285 R13 2.46266 -0.00001 -0.00015 0.00006 -0.00009 2.46256 R14 2.61635 0.00002 0.00006 0.00003 0.00009 2.61644 R15 2.18633 -0.00013 -0.00004 -0.00003 -0.00007 2.18626 R16 2.04010 0.00001 0.00000 0.00001 0.00002 2.04011 R17 2.03826 0.00001 0.00001 -0.00001 0.00001 2.03827 R18 2.95205 -0.00001 0.00001 -0.00002 -0.00001 2.95204 R19 2.05788 0.00003 0.00006 0.00001 0.00007 2.05795 R20 2.05673 0.00002 0.00003 -0.00000 0.00003 2.05676 R21 2.97773 -0.00012 -0.00019 -0.00021 -0.00040 2.97734 R22 2.89665 -0.00000 -0.00007 0.00004 -0.00003 2.89662 R23 2.91462 0.00002 0.00001 0.00007 0.00007 2.91469 R24 2.85490 0.00001 -0.00000 0.00003 0.00003 2.85493 R25 2.06091 0.00004 0.00006 0.00003 0.00009 2.06101 R26 2.06154 0.00001 0.00001 0.00003 0.00005 2.06158 R27 2.06299 0.00000 0.00003 -0.00003 -0.00000 2.06299 R28 2.06177 0.00000 0.00000 -0.00000 0.00000 2.06177 R29 2.59123 0.00000 -0.00000 -0.00000 -0.00000 2.59123 R30 2.03715 0.00000 -0.00001 0.00000 -0.00001 2.03714 R31 2.78423 -0.00002 -0.00004 -0.00002 -0.00005 2.78418 R32 2.69886 0.00005 0.00007 0.00002 0.00009 2.69894 R33 2.65555 -0.00002 -0.00003 0.00002 -0.00002 2.65553 R34 2.65378 -0.00005 -0.00006 -0.00001 -0.00007 2.65371 R35 2.61855 -0.00001 -0.00000 -0.00002 -0.00002 2.61853 R36 2.04571 0.00001 0.00003 -0.00000 0.00003 2.04573 R37 2.65361 -0.00003 -0.00007 0.00001 -0.00006 2.65355 R38 2.04584 0.00001 0.00001 0.00002 0.00002 2.04586 R39 2.65063 -0.00003 -0.00004 -0.00001 -0.00005 2.65059 R40 2.62166 -0.00000 -0.00000 -0.00000 -0.00000 2.62166 R41 2.04616 0.00001 -0.00000 0.00002 0.00001 2.04617 R42 2.04373 -0.00000 -0.00001 -0.00001 -0.00002 2.04371 R43 2.64338 -0.00000 0.00003 -0.00002 0.00001 2.64339 R44 2.63813 0.00005 0.00001 0.00008 0.00010 2.63823 R45 2.61562 -0.00001 -0.00004 -0.00001 -0.00005 2.61557 R46 2.04142 -0.00001 -0.00001 -0.00002 -0.00003 2.04139 R47 2.61562 -0.00006 -0.00001 -0.00009 -0.00010 2.61552 R48 2.63084 0.00006 0.00002 0.00008 0.00010 2.63094 R49 2.04501 -0.00002 -0.00002 -0.00002 -0.00004 2.04497 R50 2.61643 -0.00003 0.00002 -0.00006 -0.00004 2.61640 R51 2.04550 0.00001 0.00001 0.00000 0.00002 2.04551 A1 1.55961 0.00001 -0.00005 0.00002 -0.00003 1.55958 A2 1.87253 -0.00003 -0.00011 -0.00008 -0.00019 1.87234 A3 1.90614 -0.00003 0.00001 -0.00003 -0.00002 1.90612 A4 2.11800 0.00002 -0.00023 0.00007 -0.00016 2.11783 A5 2.25901 0.00001 0.00023 -0.00004 0.00018 2.25919 A6 1.79546 0.00003 -0.00005 0.00006 0.00001 1.79547 A7 1.79319 0.00004 -0.00004 0.00006 0.00002 1.79321 A8 1.96676 0.00001 0.00009 -0.00003 0.00006 1.96682 A9 2.00200 -0.00004 0.00006 -0.00007 -0.00002 2.00198 A10 2.12612 0.00002 0.00003 -0.00001 0.00002 2.12614 A11 2.15504 0.00002 -0.00009 0.00009 -0.00000 2.15504 A12 1.92798 -0.00000 0.00002 -0.00001 0.00001 1.92799 A13 2.14996 0.00005 0.00009 0.00021 0.00030 2.15026 A14 2.20518 -0.00005 -0.00011 -0.00020 -0.00031 2.20487 A15 1.98789 0.00000 -0.00008 -0.00003 -0.00010 1.98778 A16 1.88981 -0.00000 0.00011 0.00005 0.00016 1.88996 A17 1.85663 -0.00001 -0.00028 -0.00001 -0.00029 1.85634 A18 1.92782 0.00000 0.00009 0.00009 0.00018 1.92800 A19 1.90799 0.00000 0.00007 -0.00007 -0.00001 1.90798 A20 1.89025 0.00000 0.00008 -0.00003 0.00005 1.89030 A21 1.91429 -0.00001 -0.00001 -0.00014 -0.00015 1.91414 A22 1.92393 0.00002 -0.00003 0.00016 0.00013 1.92406 A23 1.86760 -0.00001 -0.00002 -0.00007 -0.00009 1.86751 A24 1.89974 -0.00001 -0.00011 0.00004 -0.00007 1.89967 A25 1.92492 0.00003 0.00012 0.00006 0.00018 1.92509 A26 1.93333 -0.00002 0.00005 -0.00005 0.00000 1.93334 A27 1.96031 0.00002 0.00009 0.00010 0.00019 1.96049 A28 1.93447 0.00005 0.00012 0.00012 0.00024 1.93471 A29 1.87897 -0.00004 -0.00020 -0.00006 -0.00027 1.87870 A30 1.91372 -0.00006 -0.00009 -0.00020 -0.00028 1.91343 A31 1.89204 0.00002 0.00011 0.00003 0.00014 1.89218 A32 1.88189 0.00001 -0.00003 0.00001 -0.00003 1.88186 A33 1.93654 -0.00004 -0.00013 -0.00011 -0.00024 1.93630 A34 1.91755 0.00002 0.00014 0.00004 0.00017 1.91772 A35 1.93307 0.00002 0.00003 0.00011 0.00014 1.93321 A36 1.89229 0.00000 0.00000 -0.00002 -0.00002 1.89228 A37 1.89677 -0.00000 -0.00003 -0.00005 -0.00009 1.89668 A38 1.88640 -0.00001 -0.00001 0.00003 0.00003 1.88643 A39 1.97976 -0.00000 -0.00003 0.00003 0.00000 1.97977 A40 2.13681 0.00003 -0.00032 0.00018 -0.00014 2.13666 A41 2.16634 -0.00003 0.00035 -0.00022 0.00013 2.16647 A42 1.93145 -0.00000 0.00008 -0.00000 0.00008 1.93153 A43 2.09947 -0.00001 -0.00005 -0.00004 -0.00008 2.09938 A44 2.25216 0.00001 -0.00003 0.00004 0.00001 2.25216 A45 1.98715 -0.00002 -0.00009 -0.00002 -0.00011 1.98703 A46 2.09012 0.00001 -0.00000 0.00006 0.00005 2.09018 A47 2.20582 0.00001 0.00010 -0.00003 0.00006 2.20588 A48 2.11562 -0.00001 0.00003 -0.00006 -0.00004 2.11558 A49 2.09818 0.00003 0.00005 0.00008 0.00013 2.09831 A50 2.06938 -0.00002 -0.00008 -0.00002 -0.00009 2.06928 A51 2.11153 0.00001 0.00002 0.00001 0.00003 2.11156 A52 2.10049 0.00001 0.00005 0.00003 0.00008 2.10057 A53 2.07111 -0.00001 -0.00007 -0.00004 -0.00011 2.07099 A54 2.09209 0.00002 0.00008 0.00001 0.00009 2.09217 A55 2.09680 0.00000 0.00002 -0.00000 0.00002 2.09682 A56 2.09428 -0.00003 -0.00010 -0.00000 -0.00010 2.09417 A57 2.09593 0.00002 0.00005 0.00001 0.00006 2.09599 A58 2.09721 0.00003 0.00007 0.00002 0.00008 2.09729 A59 2.09005 -0.00004 -0.00012 -0.00003 -0.00014 2.08991 A60 2.09212 0.00003 0.00007 0.00002 0.00009 2.09221 A61 2.09402 -0.00002 -0.00006 0.00000 -0.00006 2.09396 A62 2.09704 -0.00001 -0.00001 -0.00003 -0.00003 2.09701 A63 2.11119 -0.00000 0.00003 -0.00000 0.00003 2.11122 A64 2.08544 0.00001 0.00002 0.00007 0.00009 2.08553 A65 2.08653 -0.00001 -0.00005 -0.00007 -0.00012 2.08641 A66 2.10081 0.00000 -0.00001 -0.00001 -0.00002 2.10080 A67 2.14920 -0.00002 0.00000 -0.00002 -0.00002 2.14918 A68 2.03313 0.00001 0.00001 0.00003 0.00004 2.03317 A69 2.09305 -0.00004 -0.00003 -0.00010 -0.00013 2.09292 A70 2.09093 0.00000 0.00002 -0.00001 0.00002 2.09094 A71 2.09921 0.00003 0.00001 0.00010 0.00011 2.09932 A72 2.06426 -0.00002 -0.00001 -0.00006 -0.00007 2.06418 A73 2.07156 -0.00004 -0.00005 -0.00007 -0.00012 2.07143 A74 2.14737 0.00006 0.00007 0.00013 0.00020 2.14757 A75 2.05503 -0.00002 -0.00004 -0.00006 -0.00010 2.05493 A76 2.10819 0.00001 0.00005 0.00004 0.00009 2.10829 A77 2.11996 0.00001 -0.00001 0.00001 0.00001 2.11997 A78 2.08073 -0.00000 0.00002 -0.00001 0.00001 2.08074 A79 2.11661 0.00001 0.00001 0.00003 0.00004 2.11665 A80 2.08585 -0.00001 -0.00003 -0.00002 -0.00005 2.08579 A81 2.08231 -0.00002 -0.00000 -0.00005 -0.00005 2.08226 A82 2.04382 0.00002 0.00002 0.00005 0.00008 2.04389 A83 2.15706 -0.00001 -0.00002 -0.00000 -0.00002 2.15704 A84 3.14130 0.00001 -0.00027 0.00026 -0.00000 3.14130 A85 3.14232 -0.00002 -0.00032 0.00005 -0.00026 3.14206 D1 -0.00099 -0.00000 -0.00014 0.00007 -0.00007 -0.00106 D2 3.11643 -0.00000 -0.00006 -0.00027 -0.00033 3.11610 D3 0.00586 0.00000 0.00007 0.00004 0.00011 0.00597 D4 -3.12108 0.00000 -0.00019 0.00014 -0.00004 -3.12112 D5 1.32506 -0.00001 -0.00158 0.00077 -0.00081 1.32425 D6 -0.76643 0.00000 -0.00143 0.00072 -0.00071 -0.76714 D7 -2.87006 0.00002 -0.00146 0.00072 -0.00074 -2.87080 D8 -0.00419 -0.00000 0.00017 -0.00012 0.00005 -0.00415 D9 -3.13681 -0.00000 -0.00078 0.00013 -0.00066 -3.13747 D10 0.00415 0.00000 -0.00018 0.00011 -0.00006 0.00409 D11 -3.12636 -0.00000 0.00003 -0.00001 0.00003 -3.12634 D12 3.13582 0.00000 0.00087 -0.00016 0.00071 3.13654 D13 0.00531 -0.00000 0.00109 -0.00028 0.00080 0.00611 D14 -1.60524 -0.00001 -0.00146 -0.00085 -0.00231 -1.60754 D15 2.52608 -0.00002 -0.00161 -0.00098 -0.00258 2.52350 D16 0.49769 -0.00001 -0.00161 -0.00096 -0.00257 0.49512 D17 1.54733 -0.00001 -0.00262 -0.00054 -0.00317 1.54416 D18 -0.60454 -0.00002 -0.00277 -0.00067 -0.00344 -0.60798 D19 -2.63293 -0.00002 -0.00277 -0.00066 -0.00343 -2.63636 D20 0.00302 0.00000 -0.00012 0.00010 -0.00002 0.00300 D21 3.13745 -0.00000 -0.00015 0.00011 -0.00004 3.13741 D22 -0.00064 -0.00000 0.00001 -0.00003 -0.00002 -0.00066 D23 -3.13494 0.00000 0.00005 -0.00004 0.00000 -3.13493 D24 -0.00214 -0.00000 0.00010 -0.00005 0.00005 -0.00210 D25 3.12794 0.00000 -0.00012 0.00008 -0.00004 3.12790 D26 -0.00419 -0.00000 0.00017 -0.00016 0.00001 -0.00418 D27 -3.12113 0.00000 0.00010 0.00018 0.00028 -3.12086 D28 0.00895 0.00000 -0.00011 0.00019 0.00008 0.00903 D29 3.13663 0.00001 0.00031 0.00003 0.00034 3.13697 D30 0.96296 -0.00001 -0.00155 -0.00025 -0.00180 0.96116 D31 3.06917 0.00000 -0.00165 -0.00012 -0.00177 3.06740 D32 -1.08965 -0.00001 -0.00159 -0.00011 -0.00170 -1.09135 D33 3.09401 -0.00001 -0.00140 -0.00013 -0.00153 3.09248 D34 -1.08297 0.00000 -0.00150 -0.00000 -0.00150 -1.08447 D35 1.04139 -0.00001 -0.00143 0.00000 -0.00143 1.03996 D36 -1.11092 -0.00000 -0.00120 -0.00017 -0.00137 -1.11229 D37 0.99529 0.00001 -0.00130 -0.00004 -0.00134 0.99395 D38 3.11965 0.00000 -0.00123 -0.00003 -0.00127 3.11838 D39 -1.09340 0.00002 -0.00011 -0.00003 -0.00014 -1.09354 D40 1.05393 -0.00001 -0.00007 -0.00013 -0.00019 1.05374 D41 3.10821 0.00000 -0.00016 -0.00009 -0.00025 3.10797 D42 3.08951 0.00003 -0.00002 0.00002 0.00001 3.08952 D43 -1.04633 -0.00000 0.00003 -0.00007 -0.00004 -1.04638 D44 1.00795 0.00001 -0.00007 -0.00003 -0.00010 1.00785 D45 0.97028 0.00001 -0.00012 -0.00004 -0.00017 0.97011 D46 3.11762 -0.00002 -0.00008 -0.00014 -0.00022 3.11740 D47 -1.11129 -0.00001 -0.00018 -0.00010 -0.00027 -1.11156 D48 -0.01706 0.00001 -0.00021 0.00025 0.00005 -0.01702 D49 3.13436 0.00000 -0.00020 0.00018 -0.00002 3.13434 D50 2.06416 -0.00000 -0.00017 0.00007 -0.00009 2.06406 D51 -1.06761 -0.00000 -0.00016 0.00000 -0.00016 -1.06777 D52 -2.11469 -0.00001 -0.00019 0.00013 -0.00006 -2.11475 D53 1.03673 -0.00001 -0.00019 0.00006 -0.00013 1.03660 D54 1.03492 0.00001 -0.00039 -0.00012 -0.00051 1.03441 D55 3.12720 0.00001 -0.00038 -0.00019 -0.00057 3.12663 D56 -1.07322 0.00003 -0.00028 -0.00005 -0.00034 -1.07356 D57 -1.12404 -0.00002 -0.00055 -0.00020 -0.00075 -1.12479 D58 0.96824 -0.00002 -0.00054 -0.00027 -0.00081 0.96743 D59 3.05101 -0.00001 -0.00044 -0.00014 -0.00058 3.05043 D60 3.10883 -0.00001 -0.00052 -0.00012 -0.00064 3.10819 D61 -1.08208 -0.00001 -0.00051 -0.00019 -0.00070 -1.08277 D62 1.00069 0.00001 -0.00041 -0.00005 -0.00047 1.00022 D63 2.32244 -0.00001 0.00220 -0.00036 0.00184 2.32428 D64 -0.84594 -0.00001 0.00228 -0.00073 0.00155 -0.84440 D65 -1.78671 0.00001 0.00233 -0.00029 0.00205 -1.78466 D66 1.32809 0.00001 0.00241 -0.00066 0.00176 1.32985 D67 0.26994 0.00001 0.00240 -0.00036 0.00204 0.27199 D68 -2.89844 0.00000 0.00248 -0.00073 0.00175 -2.89669 D69 -0.00950 -0.00000 -0.00000 -0.00013 -0.00013 -0.00963 D70 -3.13609 -0.00001 -0.00045 0.00004 -0.00041 -3.13650 D71 3.11580 -0.00000 0.00029 -0.00025 0.00004 3.11584 D72 -0.01079 -0.00001 -0.00015 -0.00008 -0.00024 -0.01103 D73 2.93993 0.00001 0.00118 0.00030 0.00148 2.94141 D74 -0.20507 0.00001 0.00131 0.00026 0.00157 -0.20350 D75 -0.21746 0.00001 0.00165 0.00013 0.00178 -0.21569 D76 2.92073 0.00001 0.00178 0.00008 0.00186 2.92259 D77 3.13162 0.00000 0.00024 0.00004 0.00028 3.13190 D78 -0.02132 0.00000 0.00017 0.00004 0.00021 -0.02112 D79 -0.00662 0.00000 0.00011 0.00008 0.00019 -0.00643 D80 3.12362 -0.00000 0.00004 0.00008 0.00012 3.12374 D81 -3.13317 -0.00000 -0.00022 -0.00006 -0.00027 -3.13344 D82 0.00113 -0.00000 -0.00018 -0.00011 -0.00029 0.00084 D83 0.00511 -0.00000 -0.00009 -0.00010 -0.00019 0.00492 D84 3.13941 -0.00000 -0.00005 -0.00015 -0.00020 3.13920 D85 0.00399 -0.00000 -0.00008 -0.00001 -0.00009 0.00390 D86 3.13910 -0.00000 -0.00006 0.00002 -0.00004 3.13906 D87 -3.12644 0.00000 -0.00000 -0.00002 -0.00002 -3.12646 D88 0.00868 0.00000 0.00001 0.00002 0.00003 0.00870 D89 3.14010 0.00000 0.00004 -0.00002 0.00002 3.14012 D90 0.00027 0.00000 0.00001 -0.00004 -0.00003 0.00024 D91 0.00497 0.00000 0.00003 -0.00006 -0.00003 0.00495 D92 -3.13486 -0.00000 -0.00000 -0.00007 -0.00007 -3.13493 D93 -3.14158 -0.00000 -0.00002 0.00000 -0.00001 3.14159 D94 0.00239 -0.00000 -0.00005 -0.00001 -0.00006 0.00234 D95 -0.00175 -0.00000 0.00001 0.00002 0.00003 -0.00172 D96 -3.14096 -0.00000 -0.00002 0.00000 -0.00001 -3.14097 D97 -0.00099 0.00000 0.00003 0.00005 0.00008 -0.00091 D98 -3.13528 0.00000 -0.00001 0.00010 0.00009 -3.13519 D99 3.13821 0.00000 0.00006 0.00007 0.00012 3.13834 D100 0.00392 0.00000 0.00001 0.00012 0.00013 0.00406 D101 -3.13303 -0.00000 0.00005 -0.00016 -0.00012 -3.13314 D102 0.01147 -0.00001 -0.00003 -0.00019 -0.00022 0.01125 D103 -0.00063 -0.00000 0.00004 -0.00010 -0.00006 -0.00069 D104 -3.13932 -0.00000 -0.00003 -0.00013 -0.00016 -3.13948 D105 -0.00653 0.00000 -0.00001 0.00007 0.00006 -0.00647 D106 3.13441 0.00000 -0.00008 0.00022 0.00014 3.13455 D107 -3.13864 -0.00000 -0.00001 0.00001 -0.00001 -3.13865 D108 0.00230 0.00000 -0.00008 0.00015 0.00007 0.00237 D109 3.14057 0.00000 -0.00002 0.00004 0.00002 3.14059 D110 -0.00123 0.00000 0.00004 -0.00003 0.00001 -0.00122 D111 -0.00394 0.00000 0.00006 0.00006 0.00013 -0.00381 D112 3.13744 0.00000 0.00011 -0.00000 0.00011 3.13756 D113 -3.14033 -0.00000 -0.00003 0.00005 0.00001 -3.14031 D114 0.00113 0.00000 0.00002 -0.00002 0.00001 0.00114 D115 0.00148 -0.00000 -0.00008 0.00011 0.00003 0.00151 D116 -3.14025 0.00000 -0.00003 0.00005 0.00002 -3.14023 D117 0.00014 0.00000 0.00005 -0.00006 -0.00001 0.00013 D118 -3.14105 0.00000 0.00007 -0.00002 0.00005 -3.14100 D119 -3.14131 -0.00000 -0.00001 0.00000 -0.00000 -3.14132 D120 0.00068 0.00000 0.00001 0.00005 0.00005 0.00073 D121 3.13887 0.00000 -0.00004 0.00007 0.00004 3.13891 D122 -0.00208 -0.00000 0.00003 -0.00007 -0.00004 -0.00212 D123 -0.00311 -0.00000 -0.00005 0.00003 -0.00002 -0.00313 D124 3.13912 -0.00000 0.00002 -0.00011 -0.00010 3.13902 Item Value Threshold Converged? Maximum Force 0.000126 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.015984 0.001800 NO RMS Displacement 0.003224 0.001200 NO Predicted change in Energy=-3.499318D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.935288 8.077714 6.765915 2 9 0 -1.989750 10.803060 2.726016 3 9 0 2.430705 9.271059 -0.051660 4 8 0 1.111585 8.451265 4.496136 5 7 0 1.109446 11.302049 5.050385 6 7 0 2.132370 11.112293 5.927204 7 7 0 2.615527 12.806589 4.512067 8 7 0 -0.482059 7.375834 6.522625 9 7 0 3.723951 4.028135 11.956376 10 6 0 3.007312 12.033356 5.562696 11 6 0 1.419535 12.318289 4.219937 12 6 0 -0.093602 10.481940 5.100522 13 6 0 -0.037609 9.219729 4.181826 14 6 0 -1.342618 8.366699 4.409008 15 6 0 -1.405381 7.134086 3.483976 16 6 0 -1.453011 7.926131 5.849885 17 6 0 -2.152614 7.345643 8.116622 18 6 0 -0.849905 7.041972 7.815002 19 6 0 2.953561 4.538116 11.260043 20 6 0 0.129090 6.403835 8.712235 21 6 0 -0.124052 6.268207 10.087825 22 6 0 0.795146 5.657002 10.925428 23 6 0 2.002028 5.167281 10.400654 24 6 0 2.269794 5.300386 9.030270 25 6 0 1.341234 5.912556 8.201000 26 6 0 0.090284 9.636778 2.712383 27 6 0 1.212792 9.262663 1.966248 28 6 0 1.323398 9.652846 0.642896 29 6 0 0.362284 10.410597 -0.003425 30 6 0 -0.760975 10.791393 0.725685 31 6 0 -0.870787 10.402718 2.050003 32 1 0 3.951180 12.155193 6.072365 33 1 0 0.758719 12.668572 3.442756 34 1 0 0.925852 7.979911 5.330742 35 1 0 -2.198117 9.006412 4.189055 36 1 0 -2.695405 7.173867 9.032032 37 1 0 -1.041762 6.651308 10.515571 38 1 0 0.587103 5.561907 11.983609 39 1 0 3.198976 4.923604 8.621512 40 1 0 1.550607 6.007004 7.144188 41 1 0 1.988797 8.667753 2.425436 42 1 0 0.485515 10.694400 -1.040401 43 1 0 -1.547935 11.383831 0.276926 44 1 0 -0.944929 11.107627 4.836477 45 1 0 -0.207993 10.168474 6.136499 46 1 0 -0.547189 6.480458 3.646556 47 1 0 -2.315212 6.565196 3.684853 48 1 0 -1.419957 7.437273 2.436006 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.964105 0.000000 3 F 8.757699 5.440859 0.000000 4 O 4.654956 4.275809 4.805683 0.000000 5 N 5.449702 3.905983 5.648143 2.904163 0.000000 6 N 5.966009 5.228299 6.263064 3.189205 1.360585 7 N 7.632407 5.330355 5.775962 4.607704 2.195838 8 N 2.563231 5.332284 7.436216 2.793369 4.485036 9 N 9.364051 12.796310 13.166384 9.057799 10.365239 10 C 7.239429 5.876309 6.283610 4.190788 2.097419 11 C 6.590065 4.018823 5.343652 3.889086 1.348534 12 C 4.077869 3.055614 5.863732 2.437499 1.456852 13 C 4.047006 2.904682 4.900777 1.417735 2.531045 14 C 2.859217 3.031022 5.912140 2.457204 3.878178 15 C 3.741948 3.791750 5.637636 3.015717 5.113699 16 C 1.749067 4.280580 7.191684 2.947126 4.313027 17 C 1.724215 6.406161 9.562159 4.998531 5.974613 18 C 2.553853 6.429837 8.809972 4.104682 5.443382 19 C 8.210023 11.683983 12.273091 8.028452 9.365436 20 C 3.997555 7.725120 9.503908 4.788816 6.193766 21 C 4.713008 8.845448 10.879019 6.128583 7.227508 22 C 6.089132 10.073128 11.671886 7.017395 8.153617 23 C 6.786681 10.324552 11.237243 6.814747 8.188861 24 C 6.319314 9.389716 9.913303 5.641618 7.294234 25 C 5.003600 8.061510 8.976241 4.497088 6.247138 26 C 5.293003 2.384731 3.640228 2.372819 3.045993 27 C 6.453485 3.634054 2.356976 2.658748 3.698876 28 C 7.622913 4.079134 1.361727 4.041797 4.710797 29 C 7.882911 3.624354 2.362042 4.964523 5.185937 30 C 6.969653 2.347627 3.619738 4.816531 4.739438 31 C 5.648684 1.367241 4.074002 3.704259 3.705727 32 H 8.033075 6.951328 6.937850 4.926143 3.138112 33 H 6.764987 3.398225 5.152629 4.361170 2.138894 34 H 4.120399 4.822397 5.736018 0.976339 3.338998 35 H 2.836566 2.326337 6.283288 3.369957 4.117258 36 H 2.451483 7.309913 10.639017 6.057992 6.882753 37 H 4.436214 8.877662 11.427489 6.641562 7.491685 38 H 6.779444 10.945908 12.728095 8.042744 9.016189 39 H 7.142888 9.810594 9.732139 5.815524 7.602870 40 H 4.955218 7.420008 7.950399 3.630335 5.711053 41 H 6.590486 4.525342 2.587521 2.259240 3.821404 42 H 8.915576 4.508286 2.605240 6.006401 6.152740 43 H 7.413645 2.555492 4.516787 5.785735 5.463907 44 H 4.106658 2.374543 6.217859 3.376587 2.074612 45 H 3.493648 3.899840 6.786855 2.716779 2.049459 46 H 4.240830 4.649007 5.507459 2.712452 5.287997 47 H 3.487857 4.357153 6.618682 3.994793 6.002561 48 H 4.631900 3.425973 4.937495 3.417751 5.307481 6 7 8 9 10 6 N 0.000000 7 N 2.259799 0.000000 8 N 4.599011 6.567380 0.000000 9 N 9.437656 11.563200 7.643511 0.000000 10 C 1.321645 1.362059 5.898278 10.270165 0.000000 11 C 2.208466 1.324452 5.774625 11.571062 2.098863 12 C 2.456766 3.617962 3.438193 10.160121 3.498022 13 C 3.367039 4.473673 3.012777 10.076984 4.369764 14 C 4.681747 5.948962 2.487921 10.072539 5.804934 15 C 5.857575 7.028653 3.185020 10.379718 6.913450 16 C 4.797141 6.493198 1.303132 8.904187 6.070111 17 C 6.110835 8.096290 2.309219 7.764251 7.424421 18 C 5.387509 7.493290 1.384562 6.866903 6.698127 19 C 8.504901 10.677879 6.503788 1.156919 9.414949 20 C 5.825728 8.051027 2.472383 5.393647 7.063657 21 C 6.772546 9.019135 3.750421 4.828720 7.969891 22 C 7.518684 9.775560 4.895948 3.506275 8.620352 23 C 7.441231 9.664929 5.107593 2.585139 8.459280 24 C 6.589854 8.767940 4.262448 3.506465 7.609263 25 C 5.730036 7.922105 2.877937 4.830242 6.870273 26 C 4.084402 4.434345 4.467369 11.406657 4.730425 27 C 4.467206 4.583478 5.214712 11.554604 4.881750 28 C 5.541510 5.156178 6.558634 12.860594 5.718988 29 C 6.228800 5.586372 7.246519 13.966871 6.372694 30 C 5.960723 5.458797 6.734118 13.855852 6.256127 31 C 4.955314 4.898442 5.414562 12.644491 5.480660 32 H 2.101614 2.154719 6.534419 10.036051 1.079580 33 H 3.237499 2.147140 6.248056 12.487253 3.154967 34 H 3.409292 5.179001 1.941059 8.206395 4.562532 35 H 5.119474 6.141404 3.324032 10.962911 6.176226 36 H 6.961219 8.964577 3.352135 7.723701 8.256627 37 H 7.143432 9.343731 4.096562 5.627520 8.360168 38 H 8.359108 10.603012 5.852845 3.491850 9.432136 39 H 6.833507 8.908950 4.895792 3.492676 7.742200 40 H 5.280480 7.368613 2.528195 5.638839 6.398439 41 H 4.273028 4.677262 4.955920 10.741306 4.712437 42 H 7.171770 6.310958 8.315554 14.961376 7.193966 43 H 6.748631 6.106969 7.497259 14.775271 7.007961 44 H 3.264885 3.958352 4.121120 11.072968 4.123660 45 H 2.532173 4.191741 2.832498 9.329251 3.761013 46 H 5.816811 7.125433 3.012924 9.659692 6.865911 47 H 6.744273 7.996965 3.474267 10.551127 7.858519 48 H 6.189771 7.030271 4.193314 11.345460 7.106397 11 12 13 14 15 11 C 0.000000 12 C 2.537162 0.000000 13 C 3.424295 1.562151 0.000000 14 C 4.824966 2.551956 1.575538 0.000000 15 C 5.949601 3.942349 2.589923 1.542388 0.000000 16 C 5.495389 2.990267 2.541491 1.510766 2.495422 17 C 7.257521 4.813808 4.844385 3.930020 4.697290 18 C 6.776014 4.446771 4.313051 3.687609 4.367473 19 C 10.604123 9.085920 8.998097 8.947172 9.284754 20 C 7.538352 5.452064 5.336820 4.953436 5.497505 21 C 8.568445 6.529139 6.603012 6.175559 6.782505 22 C 9.472392 7.615736 7.672201 7.374024 7.899323 23 C 9.469819 7.792860 7.697809 7.571179 7.957336 24 C 8.550626 6.919325 6.647764 6.618751 6.901503 25 C 7.542441 5.705348 5.384455 5.254054 5.593420 26 C 3.351138 2.539946 1.532824 2.558289 3.015931 27 C 3.802460 3.607905 2.544432 3.646909 3.699888 28 C 4.461955 4.750339 3.816276 4.790137 4.675695 29 C 4.753299 5.124764 4.369715 5.153036 5.101189 30 C 4.392701 4.436254 3.865009 4.447956 4.625940 31 C 3.691015 3.148962 2.576494 3.151651 3.609159 32 H 3.141229 4.483806 5.301087 6.718909 7.784859 33 H 1.078604 2.873325 3.615920 4.884196 5.942690 34 H 4.505456 2.711539 1.945614 2.478943 3.092024 35 H 4.904782 2.727075 2.171026 1.090638 2.152016 36 H 8.158067 5.759296 5.896942 4.962382 5.696198 37 H 8.820865 6.700411 6.908070 6.350055 7.057523 38 H 10.325515 8.488049 8.639314 8.304533 8.870485 39 H 8.787584 7.357550 6.974452 7.087043 7.244351 40 H 6.957064 5.187007 4.649690 4.628188 4.837906 41 H 4.107396 3.844964 2.737865 3.888896 3.872090 42 H 5.583955 6.171827 5.451602 6.201316 6.059811 43 H 5.022591 5.118161 4.713032 5.120483 5.325958 44 H 2.726996 1.089018 2.194529 2.802423 4.222595 45 H 3.308136 1.088391 2.179426 2.741896 4.204418 46 H 6.186843 4.281544 2.837215 2.184478 1.090942 47 H 6.879878 4.720228 3.532846 2.171578 1.091686 48 H 5.921945 4.257800 2.852354 2.182327 1.091043 16 17 18 19 20 16 C 0.000000 17 C 2.442235 0.000000 18 C 2.237668 1.371219 0.000000 19 C 7.756696 6.620900 5.709988 0.000000 20 C 3.607420 2.539278 1.473322 4.236728 0.000000 21 C 4.740778 3.026809 2.508246 3.720082 1.405248 22 C 5.997024 4.407969 3.781414 2.454104 2.428912 23 C 6.344923 5.217577 4.281774 1.428220 2.808509 24 C 5.555957 4.957371 3.773927 2.453667 2.429271 25 C 4.170135 3.777278 2.495128 3.721079 1.404282 26 C 3.892555 6.283764 5.801180 10.356505 6.815545 27 C 4.896474 7.268289 6.587420 10.570063 7.406460 28 C 6.148392 8.559348 7.935932 11.897130 8.780471 29 C 6.612798 9.036251 8.599118 12.964045 9.595377 30 C 5.911519 8.272593 8.020253 12.801325 9.155755 31 C 4.572917 6.913224 6.673099 11.569098 7.834293 32 H 6.865839 8.035364 7.227187 9.269688 7.392929 33 H 5.759927 7.658620 7.304986 11.490501 8.210406 34 H 2.435445 4.200045 3.194462 7.149417 3.814884 35 H 2.116730 4.264505 4.338685 9.823661 5.713883 36 H 3.497929 1.078009 2.214594 6.619821 2.944995 37 H 4.854166 2.733322 2.735416 4.580658 2.164292 38 H 6.882892 5.063729 4.651116 2.678026 3.408887 39 H 6.191774 5.895821 4.640192 2.677811 3.409327 40 H 3.792095 4.056036 2.698816 4.589790 2.153360 41 H 4.911506 7.161624 6.304666 9.799742 6.935970 42 H 7.674453 10.100741 9.671697 13.974691 10.660670 43 H 6.559159 8.839312 8.727060 13.702414 9.938170 44 H 3.377434 5.135211 5.040852 9.980927 6.188754 45 H 2.580760 3.958638 3.606166 8.243001 4.573898 46 H 2.786600 4.827777 4.216975 8.601926 5.111197 47 H 2.698685 4.502901 4.408239 9.447355 5.592426 48 H 3.448861 5.728402 5.423543 10.266275 6.546648 21 22 23 24 25 21 C 0.000000 22 C 1.385668 0.000000 23 C 2.414564 1.404200 0.000000 24 C 2.790269 2.427630 1.402629 0.000000 25 C 2.415296 2.790345 2.414655 1.387323 0.000000 26 C 8.111125 9.153664 9.096190 7.966822 6.749787 27 C 8.758649 9.666547 9.409264 8.168066 7.078972 28 C 10.136941 11.044288 10.760793 9.496716 8.432973 29 C 10.919215 11.925765 11.765458 10.552749 9.407620 30 C 10.417031 11.524679 11.526918 10.406865 9.170750 31 C 9.069640 10.201486 10.266267 9.198976 7.930281 32 H 8.209022 8.702831 8.447734 7.652754 7.093196 33 H 9.268273 10.254454 10.306674 9.369836 8.283958 34 H 5.163532 6.059167 5.896868 4.761569 3.561584 35 H 6.826052 8.096721 8.424019 7.558718 6.180182 36 H 2.923487 4.250856 5.288231 5.306895 4.309985 37 H 1.082555 2.128582 3.388245 3.872663 3.403184 38 H 2.144435 1.082623 2.159512 3.409114 3.872958 39 H 3.873054 3.409443 2.158103 1.082786 2.146174 40 H 3.396720 3.871822 3.393153 2.138655 1.081485 41 H 8.302659 9.096114 8.709626 7.419026 6.431764 42 H 11.991670 12.986620 12.796351 11.562761 10.440392 43 H 11.155751 12.315730 12.399097 11.322738 10.053512 44 H 7.188218 8.355388 8.656347 7.851522 6.598130 45 H 5.552666 6.655337 6.933913 6.181555 4.977460 46 H 6.458641 7.447276 7.337628 6.189696 4.963025 47 H 6.774026 7.932533 8.105228 7.155104 5.847317 48 H 7.848338 8.952449 8.960941 7.852698 6.571461 26 27 28 29 30 26 C 0.000000 27 C 1.398822 0.000000 28 C 2.409067 1.384102 0.000000 29 C 2.836969 2.433255 1.384073 0.000000 30 C 2.450458 2.787789 2.376500 1.392235 0.000000 31 C 1.396090 2.376561 2.712325 2.395223 1.384537 32 H 5.704245 5.720638 6.530399 7.269045 7.256124 33 H 3.189361 3.739850 4.153635 4.139055 3.635346 34 H 3.209235 3.612147 4.993261 5.888904 5.652996 35 H 2.795479 4.079319 5.039266 5.109235 4.152887 36 H 7.332391 8.340406 9.626719 10.073002 9.264119 37 H 8.431151 9.219171 10.586450 11.258458 10.633015 38 H 10.139381 10.697412 12.078481 12.932492 12.486220 39 H 8.172869 8.189316 9.462655 10.608650 10.604538 40 H 5.911742 6.125724 7.457250 8.478922 8.332524 41 H 2.150744 1.080257 2.142571 3.403295 3.867847 42 H 3.918948 3.408627 2.149505 1.082150 2.163840 43 H 3.415759 3.869726 3.372655 2.162110 1.082440 44 H 2.783314 4.037062 4.984758 5.061552 4.127039 45 H 3.477966 4.497791 5.726317 6.171103 5.474552 46 H 3.352820 3.696164 4.752380 5.440174 5.211654 47 H 4.020786 4.762010 5.659202 5.963178 5.388234 48 H 2.682356 3.237914 3.956009 4.238852 3.822247 31 32 33 34 35 31 C 0.000000 32 H 6.519350 0.000000 33 H 3.119157 4.167758 0.000000 34 H 4.456586 5.209184 5.057269 0.000000 35 H 2.878719 7.160694 4.765633 3.480853 0.000000 36 H 7.905911 8.817615 8.565206 5.240492 5.201917 37 H 9.261109 8.658193 9.459064 5.702556 6.848976 38 H 11.146095 9.472659 11.112170 7.086758 8.965330 39 H 9.474618 7.704534 9.631142 5.033614 8.089784 40 H 7.150956 6.686687 7.661864 2.751593 5.637569 41 H 3.365750 5.414174 4.307503 3.169192 4.555798 42 H 3.387511 8.045880 4.906189 6.939295 6.115423 43 H 2.136566 8.026355 4.122340 6.576272 4.623810 44 H 2.875209 5.157198 2.698410 3.677871 2.530759 45 H 4.146519 4.609760 3.800167 2.593195 3.017204 46 H 4.247095 7.636916 6.327691 2.693453 3.065993 47 H 4.414258 8.730175 6.838045 3.900624 2.495489 48 H 3.040469 8.020661 5.755577 3.765206 2.478086 36 37 38 39 40 36 H 0.000000 37 H 2.282212 0.000000 38 H 4.699477 2.448496 0.000000 39 H 6.322653 4.955430 4.304998 0.000000 40 H 4.791048 4.301364 4.954438 2.464420 0.000000 41 H 8.235323 8.871337 10.147399 7.339928 5.434907 42 H 11.134016 12.337733 13.999202 11.576594 9.491764 43 H 9.782247 11.290830 13.247627 11.571509 9.255837 44 H 6.011765 7.219437 9.175165 8.351083 6.129403 45 H 4.851701 5.678195 7.486076 6.729888 4.628817 46 H 5.839435 6.888916 8.463854 6.419325 4.105890 47 H 5.395123 6.948943 8.848694 7.581009 5.217579 48 H 6.723370 8.126509 9.934889 8.118717 5.747773 41 42 43 44 45 41 H 0.000000 42 H 4.287094 0.000000 43 H 4.949914 2.519045 0.000000 44 H 4.513629 6.062558 4.607538 0.000000 45 H 4.566185 7.229485 6.132466 1.764976 0.000000 46 H 3.564633 6.386810 6.033155 4.794247 4.462772 47 H 4.952915 6.871857 5.951632 4.882376 4.840925 48 H 3.624058 5.130800 4.500370 4.411282 4.756256 46 47 48 46 H 0.000000 47 H 1.770467 0.000000 48 H 1.772752 1.766810 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2256924 0.0705519 0.0648284 Standard basis: 6-311++G(d,p) (5D, 7F) 809 basis functions, 1283 primitive gaussians, 840 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3100.6868603552 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.00D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.27D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-94581.chk" B after Tr= 0.000242 -0.000797 0.000977 Rot= 1.000000 0.000029 -0.000013 -0.000017 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41292300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1281. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 3311 3041. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1625. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2763 2616. Error on total polarization charges = 0.02240 SCF Done: E(RB3LYP) = -1795.82722643 A.U. after 10 cycles NFock= 10 Conv=0.68D-08 -V/T= 2.0034 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000040986 -0.000005676 -0.000014383 2 9 0.000009791 -0.000000456 0.000002525 3 9 0.000038310 -0.000013055 -0.000029781 4 8 0.000016255 0.000013679 -0.000000364 5 7 -0.000026049 -0.000007430 -0.000021281 6 7 -0.000008290 0.000002669 0.000002105 7 7 0.000020524 -0.000031048 0.000048655 8 7 0.000021790 -0.000013861 -0.000005635 9 7 -0.000028899 0.000020818 -0.000034556 10 6 0.000042352 0.000055374 -0.000033291 11 6 -0.000051240 -0.000051226 0.000007461 12 6 0.000018697 0.000015370 -0.000001821 13 6 -0.000070888 -0.000016836 0.000014891 14 6 0.000102522 0.000035671 -0.000000291 15 6 -0.000029094 -0.000005292 0.000002985 16 6 -0.000093776 0.000001993 0.000018936 17 6 0.000003154 0.000006069 0.000024984 18 6 -0.000000858 -0.000008965 0.000003593 19 6 0.000034877 -0.000035425 0.000044798 20 6 0.000010330 -0.000001542 -0.000013119 21 6 0.000010743 -0.000010634 -0.000002557 22 6 -0.000010458 0.000009946 -0.000025921 23 6 0.000010947 -0.000000845 -0.000012003 24 6 -0.000026804 0.000008229 0.000010319 25 6 -0.000013667 0.000008829 0.000004999 26 6 0.000037506 -0.000021638 -0.000011598 27 6 0.000021277 -0.000023646 0.000004960 28 6 -0.000098868 0.000040314 0.000025429 29 6 0.000057151 -0.000017189 -0.000021167 30 6 -0.000016226 -0.000001369 0.000034796 31 6 -0.000035783 0.000030492 -0.000033978 32 1 0.000005413 -0.000005081 0.000006659 33 1 0.000016277 0.000010202 -0.000012904 34 1 -0.000013884 -0.000002962 -0.000009996 35 1 -0.000002950 0.000012189 -0.000007648 36 1 -0.000005326 0.000002435 -0.000000283 37 1 0.000001097 0.000000443 0.000004255 38 1 0.000004041 -0.000004072 0.000004852 39 1 0.000004893 -0.000003238 -0.000001144 40 1 0.000003091 -0.000003194 -0.000003133 41 1 -0.000008098 0.000007392 0.000006072 42 1 -0.000001371 -0.000001578 0.000005966 43 1 -0.000006239 0.000001933 0.000003170 44 1 -0.000006571 0.000008986 0.000009120 45 1 0.000010219 -0.000009411 0.000005991 46 1 0.000006899 0.000005826 0.000003914 47 1 0.000002074 -0.000000670 0.000001085 48 1 0.000004123 -0.000002520 -0.000005666 ------------------------------------------------------------------- Cartesian Forces: Max 0.000102522 RMS 0.000024523 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000055147 RMS 0.000011726 Search for a local minimum. Step number 15 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 DE= -4.98D-07 DEPred=-3.50D-07 R= 1.42D+00 Trust test= 1.42D+00 RLast= 1.07D-02 DXMaxT set to 4.24D-01 ITU= 0 0 1 1 1 1 1 0 1 0 1 0 -1 1 0 Eigenvalues --- 0.00122 0.00228 0.00236 0.00375 0.00671 Eigenvalues --- 0.00812 0.00955 0.01264 0.01549 0.01587 Eigenvalues --- 0.01761 0.01822 0.01942 0.02043 0.02055 Eigenvalues --- 0.02113 0.02123 0.02143 0.02157 0.02159 Eigenvalues --- 0.02160 0.02188 0.02193 0.02201 0.02203 Eigenvalues --- 0.02228 0.02236 0.02256 0.02273 0.02285 Eigenvalues --- 0.02347 0.02423 0.02477 0.02512 0.02716 Eigenvalues --- 0.03564 0.04332 0.04443 0.04816 0.05063 Eigenvalues --- 0.05383 0.05454 0.05585 0.05798 0.05988 Eigenvalues --- 0.06889 0.08073 0.08584 0.09718 0.12830 Eigenvalues --- 0.15373 0.15811 0.15939 0.15993 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16003 0.16006 Eigenvalues --- 0.16016 0.16079 0.16124 0.16692 0.17388 Eigenvalues --- 0.18151 0.19317 0.20678 0.22027 0.22057 Eigenvalues --- 0.22412 0.22875 0.22953 0.23508 0.23790 Eigenvalues --- 0.24224 0.24305 0.24690 0.24911 0.24982 Eigenvalues --- 0.25018 0.25162 0.25255 0.25621 0.25718 Eigenvalues --- 0.26970 0.27161 0.28300 0.28687 0.29421 Eigenvalues --- 0.30264 0.32154 0.34260 0.34590 0.34729 Eigenvalues --- 0.34785 0.34815 0.35080 0.35188 0.35487 Eigenvalues --- 0.35628 0.35648 0.35682 0.35697 0.35733 Eigenvalues --- 0.35783 0.35951 0.36141 0.36244 0.36896 Eigenvalues --- 0.37158 0.37696 0.41160 0.41459 0.42019 Eigenvalues --- 0.42177 0.42821 0.43819 0.45191 0.45842 Eigenvalues --- 0.46348 0.46402 0.46580 0.46748 0.47207 Eigenvalues --- 0.47794 0.48201 0.48650 0.49241 0.50444 Eigenvalues --- 0.51396 0.51728 0.53164 0.54247 0.59249 Eigenvalues --- 0.64459 0.64864 1.30845 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-3.37356385D-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. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.22360 0.26985 -0.60531 0.05769 0.05417 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00163320 RMS(Int)= 0.00000104 Iteration 2 RMS(Cart)= 0.00000159 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30526 -0.00003 0.00005 -0.00014 -0.00010 3.30516 R2 3.25829 0.00001 -0.00003 0.00003 -0.00000 3.25829 R3 2.58371 -0.00001 -0.00004 -0.00001 -0.00005 2.58366 R4 2.57329 0.00005 0.00010 0.00010 0.00021 2.57350 R5 2.67913 -0.00001 0.00008 -0.00001 0.00007 2.67920 R6 1.84501 -0.00000 0.00005 -0.00002 0.00003 1.84504 R7 2.57113 0.00002 0.00003 0.00003 0.00005 2.57119 R8 2.54836 -0.00003 -0.00005 -0.00005 -0.00010 2.54826 R9 2.75305 -0.00002 -0.00001 -0.00001 -0.00002 2.75303 R10 2.49755 0.00003 0.00000 0.00005 0.00005 2.49759 R11 2.57392 -0.00005 -0.00004 -0.00007 -0.00011 2.57381 R12 2.50285 0.00003 0.00002 0.00007 0.00009 2.50294 R13 2.46256 0.00002 -0.00008 0.00007 -0.00001 2.46255 R14 2.61644 0.00000 0.00005 -0.00000 0.00005 2.61649 R15 2.18626 -0.00005 -0.00004 -0.00000 -0.00005 2.18621 R16 2.04011 0.00001 0.00000 0.00001 0.00001 2.04013 R17 2.03827 0.00000 0.00001 -0.00000 0.00000 2.03827 R18 2.95204 0.00000 0.00001 -0.00001 0.00000 2.95204 R19 2.05795 0.00001 0.00004 -0.00000 0.00004 2.05799 R20 2.05676 0.00001 0.00002 -0.00000 0.00002 2.05678 R21 2.97734 -0.00006 -0.00020 -0.00014 -0.00034 2.97700 R22 2.89662 0.00001 0.00001 0.00002 0.00003 2.89664 R23 2.91469 0.00001 0.00003 0.00002 0.00005 2.91474 R24 2.85493 0.00002 0.00000 0.00006 0.00006 2.85499 R25 2.06101 0.00001 0.00005 -0.00000 0.00005 2.06106 R26 2.06158 0.00000 0.00002 0.00001 0.00003 2.06161 R27 2.06299 -0.00000 0.00000 -0.00001 -0.00001 2.06298 R28 2.06177 0.00000 0.00001 -0.00000 0.00001 2.06178 R29 2.59123 0.00000 0.00001 0.00001 0.00001 2.59124 R30 2.03714 0.00000 -0.00000 0.00000 -0.00000 2.03714 R31 2.78418 -0.00001 -0.00003 -0.00000 -0.00004 2.78414 R32 2.69894 0.00002 0.00005 -0.00000 0.00005 2.69900 R33 2.65553 -0.00001 -0.00001 0.00001 0.00000 2.65554 R34 2.65371 -0.00002 -0.00003 -0.00002 -0.00005 2.65366 R35 2.61853 -0.00001 -0.00003 -0.00000 -0.00003 2.61850 R36 2.04573 0.00000 0.00002 -0.00001 0.00001 2.04574 R37 2.65355 -0.00000 -0.00003 0.00001 -0.00002 2.65353 R38 2.04586 0.00001 0.00002 -0.00000 0.00002 2.04588 R39 2.65059 -0.00001 -0.00003 -0.00001 -0.00004 2.65054 R40 2.62166 -0.00000 -0.00002 0.00002 0.00000 2.62166 R41 2.04617 0.00000 0.00001 0.00000 0.00001 2.04618 R42 2.04371 0.00000 -0.00001 0.00001 -0.00001 2.04371 R43 2.64339 -0.00001 0.00002 -0.00003 -0.00001 2.64338 R44 2.63823 0.00003 0.00006 0.00004 0.00010 2.63833 R45 2.61557 0.00000 -0.00002 0.00001 -0.00001 2.61556 R46 2.04139 -0.00001 -0.00002 -0.00000 -0.00002 2.04137 R47 2.61552 -0.00003 -0.00004 -0.00006 -0.00010 2.61542 R48 2.63094 0.00003 0.00004 0.00005 0.00009 2.63103 R49 2.04497 -0.00001 -0.00002 -0.00001 -0.00003 2.04494 R50 2.61640 -0.00002 -0.00001 -0.00004 -0.00005 2.61635 R51 2.04551 0.00000 0.00001 -0.00000 0.00001 2.04553 A1 1.55958 0.00001 -0.00003 0.00005 0.00003 1.55961 A2 1.87234 -0.00002 -0.00002 -0.00014 -0.00017 1.87218 A3 1.90612 -0.00001 0.00002 -0.00004 -0.00001 1.90611 A4 2.11783 0.00001 -0.00010 0.00005 -0.00005 2.11778 A5 2.25919 0.00000 0.00008 -0.00001 0.00007 2.25926 A6 1.79547 0.00002 -0.00005 0.00008 0.00002 1.79549 A7 1.79321 0.00003 -0.00003 0.00007 0.00005 1.79325 A8 1.96682 0.00000 0.00003 -0.00000 0.00003 1.96684 A9 2.00198 -0.00003 0.00005 -0.00009 -0.00004 2.00194 A10 2.12614 0.00001 -0.00001 -0.00001 -0.00002 2.12612 A11 2.15504 0.00002 -0.00004 0.00010 0.00006 2.15510 A12 1.92799 -0.00001 0.00000 -0.00002 -0.00001 1.92798 A13 2.15026 0.00002 0.00016 0.00008 0.00024 2.15050 A14 2.20487 -0.00002 -0.00016 -0.00007 -0.00023 2.20464 A15 1.98778 -0.00001 -0.00007 0.00002 -0.00005 1.98773 A16 1.88996 0.00000 0.00003 0.00006 0.00009 1.89005 A17 1.85634 0.00000 -0.00012 -0.00004 -0.00016 1.85618 A18 1.92800 0.00000 0.00007 0.00005 0.00012 1.92813 A19 1.90798 0.00000 0.00005 -0.00009 -0.00004 1.90795 A20 1.89030 -0.00000 0.00003 -0.00000 0.00003 1.89033 A21 1.91414 -0.00000 -0.00005 -0.00008 -0.00012 1.91402 A22 1.92406 0.00000 0.00007 -0.00002 0.00005 1.92411 A23 1.86751 -0.00000 0.00001 -0.00011 -0.00010 1.86741 A24 1.89967 0.00000 -0.00007 0.00008 0.00001 1.89968 A25 1.92509 0.00001 0.00007 0.00010 0.00017 1.92526 A26 1.93334 -0.00001 -0.00003 0.00002 -0.00001 1.93333 A27 1.96049 0.00000 0.00008 0.00001 0.00009 1.96059 A28 1.93471 0.00002 0.00016 0.00003 0.00019 1.93490 A29 1.87870 -0.00001 -0.00015 -0.00002 -0.00016 1.87854 A30 1.91343 -0.00002 -0.00013 -0.00008 -0.00021 1.91322 A31 1.89218 0.00001 0.00007 -0.00002 0.00006 1.89223 A32 1.88186 0.00000 -0.00004 0.00007 0.00003 1.88190 A33 1.93630 -0.00002 -0.00015 -0.00003 -0.00018 1.93612 A34 1.91772 0.00001 0.00011 -0.00001 0.00010 1.91782 A35 1.93321 0.00001 0.00008 0.00003 0.00010 1.93331 A36 1.89228 0.00000 -0.00001 0.00001 -0.00000 1.89227 A37 1.89668 -0.00000 -0.00005 -0.00002 -0.00006 1.89662 A38 1.88643 -0.00000 0.00001 0.00003 0.00005 1.88648 A39 1.97977 -0.00000 0.00001 -0.00001 -0.00000 1.97976 A40 2.13666 0.00004 -0.00010 0.00018 0.00008 2.13674 A41 2.16647 -0.00004 0.00009 -0.00017 -0.00008 2.16640 A42 1.93153 -0.00001 0.00005 -0.00005 0.00000 1.93153 A43 2.09938 0.00000 -0.00006 -0.00001 -0.00007 2.09931 A44 2.25216 0.00001 0.00001 0.00006 0.00007 2.25223 A45 1.98703 0.00000 -0.00006 0.00001 -0.00005 1.98698 A46 2.09018 -0.00001 0.00001 -0.00002 -0.00002 2.09016 A47 2.20588 0.00001 0.00006 0.00001 0.00007 2.20595 A48 2.11558 0.00000 -0.00002 0.00002 0.00000 2.11559 A49 2.09831 0.00000 0.00007 -0.00001 0.00006 2.09837 A50 2.06928 -0.00000 -0.00005 -0.00001 -0.00007 2.06922 A51 2.11156 0.00000 0.00001 0.00002 0.00003 2.11159 A52 2.10057 0.00000 0.00008 -0.00002 0.00006 2.10064 A53 2.07099 -0.00000 -0.00009 0.00000 -0.00009 2.07090 A54 2.09217 0.00001 0.00005 -0.00000 0.00005 2.09223 A55 2.09682 0.00000 0.00000 0.00001 0.00001 2.09683 A56 2.09417 -0.00001 -0.00006 -0.00001 -0.00007 2.09411 A57 2.09599 0.00000 0.00003 0.00000 0.00003 2.09602 A58 2.09729 0.00001 0.00005 0.00001 0.00006 2.09735 A59 2.08991 -0.00001 -0.00008 -0.00002 -0.00010 2.08981 A60 2.09221 0.00001 0.00005 0.00002 0.00007 2.09228 A61 2.09396 -0.00001 -0.00003 -0.00001 -0.00004 2.09392 A62 2.09701 -0.00000 -0.00002 -0.00001 -0.00003 2.09698 A63 2.11122 -0.00000 0.00002 -0.00000 0.00002 2.11124 A64 2.08553 0.00001 0.00006 0.00001 0.00007 2.08560 A65 2.08641 -0.00000 -0.00008 -0.00000 -0.00008 2.08633 A66 2.10080 0.00000 0.00002 -0.00003 -0.00002 2.10078 A67 2.14918 -0.00000 -0.00002 0.00000 -0.00002 2.14916 A68 2.03317 0.00000 0.00000 0.00003 0.00003 2.03321 A69 2.09292 -0.00002 -0.00007 -0.00004 -0.00011 2.09281 A70 2.09094 -0.00000 0.00001 -0.00001 -0.00000 2.09094 A71 2.09932 0.00002 0.00006 0.00005 0.00011 2.09943 A72 2.06418 -0.00001 -0.00003 -0.00003 -0.00006 2.06412 A73 2.07143 -0.00002 -0.00008 -0.00002 -0.00010 2.07134 A74 2.14757 0.00002 0.00011 0.00005 0.00016 2.14772 A75 2.05493 -0.00001 -0.00006 -0.00002 -0.00007 2.05486 A76 2.10829 0.00000 0.00005 0.00000 0.00005 2.10834 A77 2.11997 0.00000 0.00000 0.00002 0.00002 2.11999 A78 2.08074 -0.00000 0.00000 0.00000 0.00000 2.08074 A79 2.11665 0.00001 0.00002 0.00001 0.00003 2.11668 A80 2.08579 -0.00000 -0.00003 -0.00001 -0.00004 2.08576 A81 2.08226 -0.00001 -0.00004 -0.00000 -0.00004 2.08222 A82 2.04389 0.00001 0.00003 0.00002 0.00005 2.04394 A83 2.15704 -0.00000 0.00000 -0.00002 -0.00001 2.15703 A84 3.14130 0.00001 0.00001 -0.00001 -0.00000 3.14130 A85 3.14206 -0.00001 -0.00034 0.00030 -0.00004 3.14202 D1 -0.00106 0.00000 -0.00007 0.00006 -0.00001 -0.00106 D2 3.11610 0.00000 -0.00009 0.00008 -0.00002 3.11608 D3 0.00597 -0.00000 0.00000 -0.00007 -0.00007 0.00590 D4 -3.12112 -0.00000 -0.00013 0.00003 -0.00009 -3.12121 D5 1.32425 0.00001 -0.00066 0.00094 0.00028 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-3.13493 D24 -0.00210 0.00000 0.00005 0.00002 0.00007 -0.00202 D25 3.12790 0.00000 -0.00002 0.00006 0.00004 3.12794 D26 -0.00418 -0.00000 0.00012 -0.00004 0.00008 -0.00410 D27 -3.12086 -0.00000 0.00014 -0.00006 0.00008 -3.12077 D28 0.00903 -0.00000 -0.00012 -0.00002 -0.00013 0.00890 D29 3.13697 0.00000 0.00017 -0.00008 0.00009 3.13707 D30 0.96116 -0.00000 -0.00057 -0.00015 -0.00072 0.96044 D31 3.06740 0.00000 -0.00056 -0.00017 -0.00073 3.06667 D32 -1.09135 0.00000 -0.00060 -0.00003 -0.00063 -1.09198 D33 3.09248 -0.00000 -0.00053 -0.00003 -0.00055 3.09193 D34 -1.08447 0.00000 -0.00051 -0.00004 -0.00056 -1.08503 D35 1.03996 0.00000 -0.00055 0.00009 -0.00045 1.03951 D36 -1.11229 0.00000 -0.00042 -0.00005 -0.00047 -1.11275 D37 0.99395 0.00000 -0.00041 -0.00007 -0.00047 0.99348 D38 3.11838 0.00000 -0.00044 0.00007 -0.00037 3.11801 D39 -1.09354 0.00001 -0.00013 0.00006 -0.00007 -1.09361 D40 1.05374 -0.00001 -0.00012 -0.00001 -0.00013 1.05361 D41 3.10797 0.00000 -0.00017 0.00008 -0.00009 3.10788 D42 3.08952 0.00001 -0.00007 0.00011 0.00004 3.08957 D43 -1.04638 -0.00000 -0.00006 0.00004 -0.00002 -1.04640 D44 1.00785 0.00001 -0.00011 0.00013 0.00002 1.00787 D45 0.97011 -0.00000 -0.00009 -0.00008 -0.00017 0.96994 D46 3.11740 -0.00001 -0.00008 -0.00015 -0.00023 3.11717 D47 -1.11156 -0.00000 -0.00013 -0.00005 -0.00019 -1.11175 D48 -0.01702 0.00000 -0.00021 0.00046 0.00025 -0.01677 D49 3.13434 0.00000 -0.00034 0.00047 0.00013 3.13447 D50 2.06406 -0.00000 -0.00023 0.00036 0.00013 2.06419 D51 -1.06777 -0.00000 -0.00035 0.00037 0.00001 -1.06775 D52 -2.11475 0.00000 -0.00029 0.00054 0.00025 -2.11450 D53 1.03660 0.00000 -0.00041 0.00055 0.00013 1.03674 D54 1.03441 0.00001 -0.00031 0.00010 -0.00022 1.03419 D55 3.12663 0.00000 -0.00035 0.00007 -0.00027 3.12636 D56 -1.07356 0.00001 -0.00021 0.00012 -0.00009 -1.07364 D57 -1.12479 -0.00001 -0.00048 0.00011 -0.00037 -1.12516 D58 0.96743 -0.00001 -0.00051 0.00008 -0.00043 0.96701 D59 3.05043 -0.00000 -0.00037 0.00013 -0.00024 3.05019 D60 3.10819 -0.00000 -0.00040 0.00007 -0.00033 3.10786 D61 -1.08277 -0.00001 -0.00043 0.00005 -0.00038 -1.08315 D62 1.00022 0.00000 -0.00029 0.00009 -0.00020 1.00003 D63 2.32428 -0.00000 0.00101 -0.00077 0.00024 2.32452 D64 -0.84440 -0.00000 0.00098 -0.00075 0.00023 -0.84417 D65 -1.78466 -0.00000 0.00113 -0.00079 0.00034 -1.78432 D66 1.32985 -0.00000 0.00111 -0.00077 0.00033 1.33018 D67 0.27199 -0.00000 0.00113 -0.00081 0.00031 0.27230 D68 -2.89669 -0.00000 0.00110 -0.00079 0.00030 -2.89639 D69 -0.00963 0.00000 0.00006 0.00006 0.00012 -0.00950 D70 -3.13650 0.00000 -0.00025 0.00013 -0.00012 -3.13662 D71 3.11584 0.00000 0.00020 -0.00005 0.00015 3.11599 D72 -0.01103 -0.00000 -0.00011 0.00002 -0.00009 -0.01112 D73 2.94141 0.00000 0.00148 0.00029 0.00177 2.94318 D74 -0.20350 0.00000 0.00154 0.00030 0.00184 -0.20166 D75 -0.21569 0.00001 0.00181 0.00022 0.00202 -0.21366 D76 2.92259 0.00001 0.00187 0.00023 0.00210 2.92469 D77 3.13190 0.00000 0.00021 -0.00003 0.00018 3.13208 D78 -0.02112 0.00000 0.00018 0.00002 0.00021 -0.02091 D79 -0.00643 -0.00000 0.00015 -0.00004 0.00010 -0.00632 D80 3.12374 -0.00000 0.00012 0.00001 0.00013 3.12387 D81 -3.13344 -0.00000 -0.00021 0.00003 -0.00018 -3.13362 D82 0.00084 -0.00000 -0.00018 0.00002 -0.00017 0.00067 D83 0.00492 -0.00000 -0.00015 0.00004 -0.00011 0.00481 D84 3.13920 0.00000 -0.00012 0.00003 -0.00010 3.13911 D85 0.00390 0.00000 -0.00006 0.00003 -0.00004 0.00386 D86 3.13906 0.00000 -0.00003 0.00003 0.00001 3.13907 D87 -3.12646 0.00000 -0.00004 -0.00003 -0.00007 -3.12652 D88 0.00870 0.00000 -0.00000 -0.00002 -0.00002 0.00868 D89 3.14012 0.00000 0.00004 -0.00004 -0.00001 3.14011 D90 0.00024 -0.00000 -0.00002 -0.00001 -0.00003 0.00021 D91 0.00495 0.00000 0.00000 -0.00005 -0.00005 0.00490 D92 -3.13493 -0.00000 -0.00006 -0.00001 -0.00007 -3.13500 D93 3.14159 -0.00000 -0.00004 0.00004 0.00000 3.14159 D94 0.00234 -0.00000 -0.00005 0.00001 -0.00005 0.00229 D95 -0.00172 -0.00000 0.00002 0.00000 0.00003 -0.00169 D96 -3.14097 -0.00000 0.00001 -0.00003 -0.00002 -3.14099 D97 -0.00091 0.00000 0.00006 -0.00002 0.00004 -0.00087 D98 -3.13519 0.00000 0.00004 -0.00001 0.00003 -3.13517 D99 3.13834 0.00000 0.00008 0.00001 0.00009 3.13843 D100 0.00406 0.00000 0.00005 0.00003 0.00008 0.00413 D101 -3.13314 -0.00000 -0.00009 -0.00001 -0.00010 -3.13325 D102 0.01125 -0.00000 -0.00016 -0.00004 -0.00021 0.01104 D103 -0.00069 0.00000 0.00002 -0.00001 0.00001 -0.00068 D104 -3.13948 -0.00000 -0.00005 -0.00005 -0.00010 -3.13958 D105 -0.00647 0.00000 0.00009 0.00005 0.00014 -0.00633 D106 3.13455 0.00000 0.00008 0.00002 0.00011 3.13466 D107 -3.13865 0.00000 -0.00003 0.00006 0.00002 -3.13863 D108 0.00237 -0.00000 -0.00004 0.00003 -0.00001 0.00237 D109 3.14059 -0.00000 -0.00000 -0.00002 -0.00002 3.14057 D110 -0.00122 0.00000 0.00001 0.00000 0.00001 -0.00121 D111 -0.00381 0.00000 0.00007 0.00002 0.00009 -0.00372 D112 3.13756 0.00000 0.00008 0.00004 0.00012 3.13768 D113 -3.14031 -0.00000 -0.00002 0.00002 -0.00000 -3.14031 D114 0.00114 0.00000 0.00002 0.00002 0.00004 0.00118 D115 0.00151 -0.00000 -0.00003 -0.00000 -0.00004 0.00147 D116 -3.14023 -0.00000 0.00000 0.00000 0.00001 -3.14022 D117 0.00013 0.00000 0.00002 0.00002 0.00004 0.00017 D118 -3.14100 0.00000 0.00007 -0.00000 0.00006 -3.14094 D119 -3.14132 -0.00000 -0.00002 0.00001 -0.00000 -3.14132 D120 0.00073 0.00000 0.00003 -0.00001 0.00002 0.00075 D121 3.13891 -0.00000 0.00001 -0.00006 -0.00005 3.13886 D122 -0.00212 -0.00000 0.00002 -0.00003 -0.00002 -0.00214 D123 -0.00313 -0.00000 -0.00003 -0.00004 -0.00007 -0.00320 D124 3.13902 -0.00000 -0.00003 -0.00001 -0.00004 3.13898 Item Value Threshold Converged? Maximum Force 0.000055 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.008874 0.001800 NO RMS Displacement 0.001633 0.001200 NO Predicted change in Energy=-1.612851D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.935527 8.077792 6.765989 2 9 0 -1.989817 10.803657 2.725937 3 9 0 2.429812 9.269966 -0.052131 4 8 0 1.111297 8.451547 4.496003 5 7 0 1.109890 11.301667 5.050809 6 7 0 2.131500 11.112572 5.929346 7 7 0 2.617710 12.804419 4.512423 8 7 0 -0.482277 7.376207 6.522603 9 7 0 3.724810 4.029333 11.956104 10 6 0 3.007522 12.032608 5.564753 11 6 0 1.421819 12.316368 4.219254 12 6 0 -0.093644 10.482258 5.100460 13 6 0 -0.037936 9.220045 4.181748 14 6 0 -1.342844 8.367237 4.409096 15 6 0 -1.405970 7.134549 3.484142 16 6 0 -1.453287 7.926493 5.849949 17 6 0 -2.152805 7.345610 8.116606 18 6 0 -0.850080 7.042022 7.814935 19 6 0 2.954243 4.539033 11.259801 20 6 0 0.129049 6.403968 8.712047 21 6 0 -0.124974 6.266135 10.087256 22 6 0 0.794441 5.655205 10.924795 23 6 0 2.002469 5.167914 10.400427 24 6 0 2.271055 5.303174 9.030436 25 6 0 1.342273 5.915045 8.201192 26 6 0 0.089912 9.636845 2.712215 27 6 0 1.212218 9.262268 1.966023 28 6 0 1.322617 9.652182 0.642581 29 6 0 0.361694 10.410011 -0.003817 30 6 0 -0.761409 10.791239 0.725397 31 6 0 -0.871115 10.402900 2.049794 32 1 0 3.950713 12.154649 6.075643 33 1 0 0.762538 12.666020 3.440484 34 1 0 0.925381 7.980104 5.330536 35 1 0 -2.198225 9.007180 4.189218 36 1 0 -2.695633 7.173769 9.031980 37 1 0 -1.043588 6.647253 10.514842 38 1 0 0.585687 5.558396 11.982690 39 1 0 3.201128 4.928300 8.621931 40 1 0 1.552424 6.011064 7.144678 41 1 0 1.988166 8.667355 2.425274 42 1 0 0.484852 10.693534 -1.040863 43 1 0 -1.548334 11.383738 0.276641 44 1 0 -0.944604 11.108422 4.836277 45 1 0 -0.208384 10.168773 6.136403 46 1 0 -0.547655 6.481025 3.646594 47 1 0 -2.315685 6.565596 3.685340 48 1 0 -1.420784 7.437562 2.436120 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.964547 0.000000 3 F 8.757563 5.440864 0.000000 4 O 4.655031 4.275800 4.805603 0.000000 5 N 5.449827 3.906563 5.648894 2.903618 0.000000 6 N 5.965285 5.229007 6.265960 3.190038 1.360613 7 N 7.632693 5.331406 5.776055 4.606196 2.195824 8 N 2.563180 5.332426 7.435975 2.793374 4.484463 9 N 9.364155 12.796266 13.165826 9.057568 10.363771 10 C 7.239017 5.877295 6.286122 4.190692 2.097479 11 C 6.590739 4.019646 5.342410 3.887139 1.348481 12 C 4.078204 3.055671 5.864015 2.437424 1.456843 13 C 4.047108 2.904661 4.900817 1.417773 2.530993 14 C 2.859259 3.031128 5.911886 2.457126 3.877961 15 C 3.741627 3.791848 5.637239 3.015788 5.113597 16 C 1.749016 4.280816 7.191518 2.947192 4.312806 17 C 1.724213 6.406557 9.561998 4.998622 5.974502 18 C 2.553859 6.430148 8.809776 4.104762 5.443019 19 C 8.210149 11.684010 12.272594 8.028274 9.364103 20 C 3.997556 7.725307 9.503593 4.788781 6.193074 21 C 4.712973 8.846228 10.879205 6.129151 7.228227 22 C 6.089109 10.073725 11.671926 7.017784 8.153880 23 C 6.786776 10.324619 11.236789 6.814591 8.187676 24 C 6.319392 9.389199 9.912299 5.640778 7.291615 25 C 5.003684 8.061003 8.975276 4.496178 6.244566 26 C 5.293110 2.384725 3.640239 2.372774 3.046475 27 C 6.453406 3.634059 2.357019 2.658619 3.699396 28 C 7.622770 4.079030 1.361836 4.041663 4.711531 29 C 7.882968 3.624379 2.362022 4.964461 5.186916 30 C 6.969816 2.347616 3.619767 4.816498 4.740410 31 C 5.648931 1.367213 4.074033 3.704277 3.706515 32 H 8.032287 6.952381 6.941480 4.926511 3.138173 33 H 6.766573 3.399181 5.148918 4.358617 2.138986 34 H 4.120276 4.822320 5.735867 0.976355 3.338424 35 H 2.836746 2.326361 6.283059 3.369834 4.117115 36 H 2.451432 7.310297 10.638859 6.058095 6.882679 37 H 4.436189 8.879081 11.428213 6.642697 7.493777 38 H 6.779400 10.946847 12.728452 8.043449 9.017257 39 H 7.142993 9.809611 9.730588 5.814116 7.599078 40 H 4.955449 7.419009 7.948856 3.628502 5.707066 41 H 6.590307 4.525321 2.587611 2.259069 3.821571 42 H 8.915606 4.508314 2.605188 6.006315 6.153777 43 H 7.413854 2.555475 4.516832 5.785706 5.464941 44 H 4.107588 2.374634 6.217969 3.376611 2.074685 45 H 3.493693 3.899726 6.787186 2.716862 2.049344 46 H 4.240545 4.648935 5.506730 2.712300 5.287520 47 H 3.487311 4.357500 6.618312 3.994770 6.002453 48 H 4.631642 3.426133 4.937225 3.417998 5.307751 6 7 8 9 10 6 N 0.000000 7 N 2.259738 0.000000 8 N 4.598283 6.566295 0.000000 9 N 9.435715 11.560112 7.643565 0.000000 10 C 1.321669 1.362000 5.897309 10.267243 0.000000 11 C 2.208435 1.324499 5.773750 11.568818 2.098891 12 C 2.456748 3.617963 3.438180 10.159759 3.498054 13 C 3.367820 4.473202 3.012770 10.076823 4.370129 14 C 4.681782 5.948550 2.487896 10.072530 5.804841 15 C 5.858104 7.028143 3.184941 10.379856 6.913671 16 C 4.796675 6.492776 1.303126 8.904250 6.069623 17 C 6.109777 8.096082 2.309209 7.764393 7.423535 18 C 5.386524 7.492488 1.384587 6.866964 6.697042 19 C 8.503062 10.675063 6.503866 1.156895 9.412230 20 C 5.824447 8.049599 2.472374 5.393728 7.062057 21 C 6.772580 9.019436 3.750557 4.828739 7.969804 22 C 7.518317 9.775177 4.896035 3.506298 8.619690 23 C 7.439501 9.662470 5.107646 2.585141 8.456826 24 C 6.586755 8.763634 4.262339 3.506509 7.605171 25 C 5.726993 7.918158 2.877784 4.830296 6.866472 26 C 4.086047 4.434414 4.467319 11.406409 4.731712 27 C 4.469523 4.583273 5.214496 11.554153 4.883520 28 C 5.544088 5.156504 6.558381 12.860123 5.721286 29 C 6.231230 5.587416 7.246407 13.966507 6.375124 30 C 5.962655 5.460119 6.734089 13.855624 6.258211 31 C 4.956839 4.899360 5.414617 12.644360 5.482218 32 H 2.101633 2.154705 6.533351 10.032528 1.079588 33 H 3.237544 2.147061 6.247491 12.485320 3.154946 34 H 3.409641 5.177577 1.940932 8.206311 4.562122 35 H 5.119300 6.141393 3.324039 10.962930 6.176173 36 H 6.960008 8.964498 3.352149 7.723994 8.255662 37 H 7.144720 9.345846 4.096879 5.627465 8.361634 38 H 8.359509 10.603719 5.852994 3.491825 9.432424 39 H 6.829300 8.902902 4.895600 3.492720 7.736602 40 H 5.276149 7.362966 2.527964 5.638825 6.393158 41 H 4.275296 4.676303 4.955629 10.740759 4.713847 42 H 7.174319 6.312202 8.315408 14.960951 7.196607 43 H 6.750391 6.108691 7.497254 14.775087 7.010064 44 H 3.264542 3.958708 4.121513 11.072889 4.123603 45 H 2.531538 4.191748 2.832419 9.329076 3.760680 46 H 5.817221 7.124220 3.012814 9.659850 6.865763 47 H 6.744479 7.996584 3.473979 10.551101 7.858559 48 H 6.190884 7.030193 4.193316 11.345627 7.107228 11 12 13 14 15 11 C 0.000000 12 C 2.537146 0.000000 13 C 3.423376 1.562151 0.000000 14 C 4.824420 2.551822 1.575358 0.000000 15 C 5.948784 3.942314 2.589878 1.542415 0.000000 16 C 5.495124 2.990367 2.541533 1.510798 2.495287 17 C 7.257804 4.814130 4.844511 3.930063 4.697024 18 C 6.775631 4.446999 4.313167 3.687648 4.367303 19 C 10.602101 9.085649 8.997991 8.947193 9.284882 20 C 7.537434 5.452119 5.336833 4.953412 5.497365 21 C 8.569208 6.530299 6.603649 6.175706 6.782050 22 C 9.472538 7.616562 7.672654 7.374106 7.898961 23 C 9.468075 7.792663 7.697726 7.571185 7.957393 24 C 8.547137 6.918051 6.647037 6.618575 6.901871 25 C 7.539170 5.704019 5.383673 5.253865 5.593799 26 C 3.350370 2.540104 1.532838 2.558144 3.015796 27 C 3.801120 3.608095 2.544426 3.646646 3.699566 28 C 4.460977 4.750526 3.816221 4.789822 4.675268 29 C 4.753145 5.125055 4.369746 5.152880 5.100897 30 C 4.393124 4.436502 3.865026 4.447863 4.625745 31 C 3.691268 3.149177 2.576540 3.151627 3.609092 32 H 3.141279 4.483826 5.301703 6.718899 7.785328 33 H 1.078606 2.873566 3.614550 4.883685 5.941507 34 H 4.503841 2.711479 1.945545 2.478662 3.091817 35 H 4.904726 2.726807 2.170764 1.090665 2.152103 36 H 8.158557 5.759627 5.897063 4.962405 5.695900 37 H 8.823351 6.702626 6.909318 6.350436 7.056877 38 H 10.326676 8.489464 8.640097 8.304707 8.869965 39 H 8.782542 7.355456 6.973222 7.086744 7.244981 40 H 6.952123 5.184587 4.648199 4.627909 4.838784 41 H 4.105412 3.845052 2.737837 3.888605 3.871802 42 H 5.583935 6.172126 5.451618 6.201143 6.059476 43 H 5.023525 5.118400 4.713038 5.120419 5.325781 44 H 2.727601 1.089040 2.194635 2.802708 4.222889 45 H 3.308350 1.088401 2.179407 2.741555 4.204191 46 H 6.185305 4.281322 2.836977 2.184384 1.090958 47 H 6.879344 4.720198 3.532798 2.171670 1.091682 48 H 5.921376 4.257955 2.852495 2.182431 1.091048 16 17 18 19 20 16 C 0.000000 17 C 2.442230 0.000000 18 C 2.237703 1.371227 0.000000 19 C 7.756784 6.621064 5.710073 0.000000 20 C 3.607419 2.539310 1.473301 4.236833 0.000000 21 C 4.740883 3.026685 2.508231 3.720124 1.405249 22 C 5.997090 4.407908 3.781394 2.454143 2.428919 23 C 6.344987 5.217710 4.281832 1.428247 2.808587 24 C 5.555900 4.957537 3.773927 2.453717 2.429261 25 C 4.170063 3.777465 2.495132 3.721149 1.404256 26 C 3.892575 6.283867 5.801245 10.356317 6.815498 27 C 4.896335 7.268194 6.587286 10.569670 7.406212 28 C 6.148196 8.559198 7.935755 11.896716 8.780192 29 C 6.612760 9.036290 8.599106 12.963749 9.595249 30 C 5.911556 8.272746 8.020352 12.801165 9.155744 31 C 4.573039 6.913462 6.673289 11.569033 7.834373 32 H 6.865234 8.034010 7.225767 9.266393 7.390945 33 H 5.760079 7.659772 7.305184 11.488830 8.209993 34 H 2.435307 4.200000 3.194448 7.149366 3.814835 35 H 2.116800 4.264652 4.338797 9.823717 5.713921 36 H 3.497905 1.078008 2.214638 6.620131 2.945128 37 H 4.854434 2.733057 2.735468 4.580634 2.164332 38 H 6.883009 5.063603 4.651103 2.678009 3.408902 39 H 6.191657 5.896044 4.640188 2.677843 3.409309 40 H 3.792029 4.056400 2.698915 4.589794 2.153374 41 H 4.911300 7.161418 6.304426 9.799246 6.935615 42 H 7.674385 10.100746 9.671646 13.974337 10.660498 43 H 6.559218 8.839509 8.727195 13.702299 9.938199 44 H 3.378011 5.136055 5.041522 9.980959 6.189201 45 H 2.580631 3.958816 3.606358 8.242899 4.574009 46 H 2.786453 4.827528 4.216781 8.602066 5.111035 47 H 2.698389 4.502341 4.407780 9.447304 5.592015 48 H 3.448817 5.728197 5.423449 10.266435 6.546569 21 22 23 24 25 21 C 0.000000 22 C 1.385652 0.000000 23 C 2.414577 1.404190 0.000000 24 C 2.790183 2.427532 1.402608 0.000000 25 C 2.415226 2.790278 2.414684 1.387324 0.000000 26 C 8.111664 9.154032 9.096033 7.966054 6.749005 27 C 8.758957 9.666698 9.408900 8.167098 7.078005 28 C 10.137194 11.044397 10.760409 9.495763 8.432032 29 C 10.919629 11.926023 11.765204 10.551928 9.406829 30 C 10.417582 11.525070 11.526795 10.406170 9.170074 31 C 9.070299 10.201976 10.266237 9.198358 7.929667 32 H 8.208462 8.701672 8.444754 7.648186 7.089046 33 H 9.269616 10.255119 10.305330 9.366680 8.281069 34 H 5.164041 6.059541 5.896806 4.760888 3.560749 35 H 6.826313 8.096900 8.424067 7.558539 6.179997 36 H 2.923302 4.250812 5.288504 5.307271 4.310370 37 H 1.082558 2.128513 3.388215 3.872579 3.403151 38 H 2.144436 1.082632 2.159469 3.409019 3.872900 39 H 3.872975 3.409357 2.158065 1.082794 2.146165 40 H 3.396688 3.871752 3.393132 2.138603 1.081483 41 H 8.302842 9.096147 8.709154 7.417945 6.430678 42 H 11.992029 12.986823 12.796044 11.561901 10.439574 43 H 11.156342 12.316163 12.399021 11.322099 10.052896 44 H 7.189737 8.356549 8.656480 7.850627 6.597244 45 H 5.553987 6.656324 6.933857 6.180380 4.976153 46 H 6.458092 7.446839 7.337687 6.190171 4.963519 47 H 6.772991 7.931670 8.105082 7.155553 5.847802 48 H 7.848009 8.952185 8.961035 7.853044 6.571803 26 27 28 29 30 26 C 0.000000 27 C 1.398815 0.000000 28 C 2.408979 1.384094 0.000000 29 C 2.836985 2.433305 1.384019 0.000000 30 C 2.450473 2.787850 2.376441 1.392281 0.000000 31 C 1.396142 2.376623 2.712247 2.395243 1.384511 32 H 5.705941 5.723128 6.533558 7.272183 7.258657 33 H 3.187272 3.736547 4.150322 4.136842 3.634407 34 H 3.209113 3.611948 4.993051 5.888762 5.652879 35 H 2.795280 4.079068 5.038947 5.109077 4.152754 36 H 7.332492 8.340317 9.626571 10.073040 9.264266 37 H 8.432287 9.220047 10.587259 11.259456 10.634165 38 H 10.140081 10.697889 12.078916 12.933086 12.486952 39 H 8.171585 8.187805 9.461177 10.607312 10.603348 40 H 5.910326 6.124095 7.455723 8.477591 8.331330 41 H 2.150724 1.080244 2.142622 3.403343 3.867896 42 H 3.918949 3.408657 2.149476 1.082135 2.163882 43 H 3.415773 3.869793 3.372619 2.162177 1.082446 44 H 2.783415 4.037143 4.984778 5.061690 4.127166 45 H 3.478073 4.497993 5.726509 6.171344 5.474695 46 H 3.352426 3.695509 4.751658 5.439610 5.211241 47 H 4.020751 4.761743 5.658854 5.963033 5.388237 48 H 2.682402 3.237784 3.955701 4.238629 3.822107 31 32 33 34 35 31 C 0.000000 32 H 6.521204 0.000000 33 H 3.118422 4.167736 0.000000 34 H 4.456523 5.209092 5.055356 0.000000 35 H 2.878609 7.160628 4.765903 3.480575 0.000000 36 H 7.906141 8.816065 8.566714 5.240478 5.202033 37 H 9.262379 8.659153 9.462250 5.703539 6.849522 38 H 11.146924 9.472442 11.113905 7.087398 8.965628 39 H 9.473509 7.698413 9.626340 5.032476 8.089451 40 H 7.149797 6.681187 7.657246 2.749802 5.637271 41 H 3.365796 5.416457 4.303736 3.168971 4.555529 42 H 3.387517 8.049329 4.904109 6.939128 6.115263 43 H 2.136526 8.028838 4.122412 6.576157 4.623705 44 H 2.875352 5.157010 2.699756 3.677976 2.530902 45 H 4.146613 4.609282 3.800909 2.593283 3.016670 46 H 4.246822 7.637120 6.325603 2.693090 3.065988 47 H 4.414374 8.730337 6.837440 3.900257 2.495801 48 H 3.040495 8.021846 5.754339 3.765167 2.478199 36 37 38 39 40 36 H 0.000000 37 H 2.281524 0.000000 38 H 4.699275 2.448412 0.000000 39 H 6.323137 4.955353 4.304911 0.000000 40 H 4.791637 4.301397 4.954377 2.464321 0.000000 41 H 8.235128 8.872060 10.147748 7.338281 5.433096 42 H 11.134019 12.338672 13.999741 11.575217 9.490432 43 H 9.782438 11.292024 13.248405 11.570390 9.254743 44 H 6.012613 7.222044 9.176917 8.349382 6.127554 45 H 4.851889 5.680616 7.487670 6.727940 4.626404 46 H 5.839185 6.888135 8.463227 6.420148 4.107040 47 H 5.394515 6.947445 8.847509 7.581944 5.218887 48 H 6.723109 8.126045 9.934495 8.119281 5.748511 41 42 43 44 45 41 H 0.000000 42 H 4.287127 0.000000 43 H 4.949969 2.519136 0.000000 44 H 4.513633 6.062693 4.607664 0.000000 45 H 4.566352 7.229737 6.132570 1.765018 0.000000 46 H 3.563994 6.386201 6.032789 4.794342 4.462482 47 H 4.952604 6.871672 5.951685 4.882805 4.840590 48 H 3.624009 5.130517 4.500214 4.411656 4.756209 46 47 48 46 H 0.000000 47 H 1.770475 0.000000 48 H 1.772728 1.766840 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2256719 0.0705613 0.0648303 Standard basis: 6-311++G(d,p) (5D, 7F) 809 basis functions, 1283 primitive gaussians, 840 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3100.7094881559 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.00D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.26D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-94581.chk" B after Tr= -0.001536 -0.000254 0.000509 Rot= 1.000000 0.000014 -0.000027 0.000029 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 763. Iteration 1 A*A^-1 deviation from orthogonality is 3.56D-15 for 2767 2751. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 763. Iteration 1 A^-1*A deviation from orthogonality is 1.98D-15 for 2764 2616. Error on total polarization charges = 0.02240 SCF Done: E(RB3LYP) = -1795.82722660 A.U. after 10 cycles NFock= 10 Conv=0.36D-08 -V/T= 2.0034 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000022512 0.000001356 -0.000008818 2 9 -0.000002030 0.000001632 0.000004473 3 9 -0.000005731 0.000000650 0.000002080 4 8 -0.000003308 0.000005192 0.000027014 5 7 -0.000001238 -0.000023609 -0.000017863 6 7 -0.000018004 0.000006173 0.000012384 7 7 0.000000724 -0.000014439 0.000016478 8 7 0.000026242 -0.000025036 0.000005892 9 7 0.000006762 -0.000004230 -0.000001854 10 6 0.000023214 0.000016712 -0.000019749 11 6 -0.000004616 0.000009375 -0.000001658 12 6 0.000009552 0.000022038 0.000002675 13 6 -0.000003035 -0.000009281 0.000009572 14 6 0.000015039 0.000007277 -0.000003898 15 6 0.000001795 -0.000003669 -0.000003312 16 6 -0.000066007 0.000022115 0.000011774 17 6 0.000002290 -0.000003709 0.000016796 18 6 -0.000004627 0.000011201 -0.000017060 19 6 -0.000014376 -0.000000010 -0.000002178 20 6 0.000001264 -0.000000888 0.000000808 21 6 0.000002844 -0.000003146 0.000009895 22 6 -0.000010194 0.000003307 0.000004555 23 6 0.000012585 -0.000003987 -0.000010014 24 6 0.000000856 -0.000002624 0.000000036 25 6 0.000003512 -0.000001992 -0.000004997 26 6 0.000009721 -0.000000962 -0.000014382 27 6 -0.000006915 -0.000001442 0.000008859 28 6 0.000000797 0.000004512 -0.000018578 29 6 0.000000518 -0.000001653 0.000007105 30 6 -0.000005648 0.000001892 0.000007907 31 6 0.000001103 0.000006220 -0.000010546 32 1 0.000001637 -0.000006336 0.000002567 33 1 0.000003551 -0.000004762 -0.000001847 34 1 0.000004955 -0.000002388 -0.000015209 35 1 -0.000003484 -0.000008542 -0.000000503 36 1 -0.000001641 0.000001788 -0.000000187 37 1 0.000001457 -0.000000448 -0.000000470 38 1 -0.000000020 -0.000000800 -0.000000710 39 1 0.000000018 -0.000002344 -0.000003263 40 1 -0.000000613 0.000000458 -0.000001616 41 1 -0.000002980 0.000000789 0.000000494 42 1 0.000000642 0.000000196 -0.000001050 43 1 -0.000000061 0.000001761 0.000001166 44 1 0.000000298 -0.000002696 0.000009819 45 1 0.000005488 -0.000005574 -0.000004344 46 1 -0.000003768 0.000001819 -0.000000731 47 1 -0.000000444 0.000005605 0.000002562 48 1 -0.000000634 0.000002501 -0.000000073 ------------------------------------------------------------------- Cartesian Forces: Max 0.000066007 RMS 0.000010362 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000026678 RMS 0.000004995 Search for a local minimum. Step number 16 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 DE= -1.71D-07 DEPred=-1.61D-07 R= 1.06D+00 Trust test= 1.06D+00 RLast= 6.70D-03 DXMaxT set to 4.24D-01 ITU= 0 0 0 1 1 1 1 1 0 1 0 1 0 -1 1 0 Eigenvalues --- 0.00133 0.00205 0.00233 0.00367 0.00613 Eigenvalues --- 0.00784 0.00848 0.01246 0.01514 0.01590 Eigenvalues --- 0.01762 0.01837 0.01916 0.02041 0.02055 Eigenvalues --- 0.02113 0.02123 0.02146 0.02157 0.02158 Eigenvalues --- 0.02163 0.02188 0.02195 0.02201 0.02228 Eigenvalues --- 0.02236 0.02242 0.02260 0.02273 0.02285 Eigenvalues --- 0.02368 0.02417 0.02488 0.02510 0.02712 Eigenvalues --- 0.03630 0.04336 0.04448 0.04858 0.05070 Eigenvalues --- 0.05390 0.05467 0.05593 0.05842 0.06012 Eigenvalues --- 0.06897 0.08060 0.08563 0.09740 0.12832 Eigenvalues --- 0.15467 0.15729 0.15937 0.15996 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16003 0.16006 Eigenvalues --- 0.16022 0.16123 0.16187 0.16941 0.17531 Eigenvalues --- 0.18157 0.19313 0.20502 0.21977 0.22057 Eigenvalues --- 0.22376 0.22824 0.22949 0.23527 0.23703 Eigenvalues --- 0.24209 0.24344 0.24694 0.24911 0.24976 Eigenvalues --- 0.25027 0.25218 0.25242 0.25706 0.26197 Eigenvalues --- 0.27073 0.27303 0.28234 0.28593 0.29316 Eigenvalues --- 0.30192 0.32110 0.34001 0.34581 0.34715 Eigenvalues --- 0.34772 0.34833 0.35066 0.35230 0.35506 Eigenvalues --- 0.35635 0.35651 0.35665 0.35689 0.35770 Eigenvalues --- 0.35792 0.35953 0.36149 0.36245 0.36738 Eigenvalues --- 0.37144 0.37706 0.41278 0.41460 0.42142 Eigenvalues --- 0.42290 0.42836 0.43821 0.45190 0.45867 Eigenvalues --- 0.46313 0.46403 0.46659 0.46951 0.47182 Eigenvalues --- 0.47677 0.48255 0.48773 0.49337 0.50721 Eigenvalues --- 0.51368 0.51937 0.53085 0.54259 0.59382 Eigenvalues --- 0.63776 0.65186 1.31577 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-1.01870698D-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: 1.95489 -1.09969 0.03907 0.02408 0.17960 RFO-DIIS coefs: -0.09795 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00085562 RMS(Int)= 0.00000030 Iteration 2 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30516 -0.00002 -0.00015 0.00001 -0.00013 3.30503 R2 3.25829 0.00001 0.00002 0.00000 0.00002 3.25831 R3 2.58366 0.00000 -0.00003 0.00002 -0.00001 2.58365 R4 2.57350 -0.00000 0.00015 -0.00010 0.00005 2.57355 R5 2.67920 0.00000 0.00004 -0.00000 0.00004 2.67924 R6 1.84504 -0.00001 0.00000 -0.00002 -0.00002 1.84502 R7 2.57119 -0.00000 0.00003 -0.00002 0.00001 2.57120 R8 2.54826 0.00000 -0.00007 0.00004 -0.00002 2.54824 R9 2.75303 -0.00001 -0.00003 -0.00000 -0.00003 2.75300 R10 2.49759 0.00001 0.00005 -0.00001 0.00004 2.49764 R11 2.57381 -0.00001 -0.00010 0.00003 -0.00007 2.57374 R12 2.50294 0.00000 0.00007 -0.00003 0.00003 2.50297 R13 2.46255 0.00002 0.00004 0.00001 0.00004 2.46260 R14 2.61649 -0.00001 0.00001 -0.00003 -0.00001 2.61648 R15 2.18621 0.00001 -0.00003 0.00002 -0.00001 2.18620 R16 2.04013 0.00000 0.00001 -0.00001 0.00001 2.04013 R17 2.03827 -0.00000 0.00000 -0.00001 -0.00000 2.03827 R18 2.95204 0.00000 -0.00000 -0.00001 -0.00001 2.95203 R19 2.05799 -0.00000 0.00002 -0.00002 0.00000 2.05799 R20 2.05678 -0.00000 0.00001 -0.00001 -0.00000 2.05678 R21 2.97700 0.00000 -0.00024 0.00014 -0.00010 2.97689 R22 2.89664 0.00002 0.00005 0.00002 0.00007 2.89672 R23 2.91474 0.00000 0.00004 -0.00002 0.00002 2.91477 R24 2.85499 0.00001 0.00006 -0.00003 0.00003 2.85502 R25 2.06106 -0.00000 0.00003 -0.00002 0.00001 2.06107 R26 2.06161 -0.00000 0.00002 -0.00002 0.00000 2.06161 R27 2.06298 -0.00000 -0.00001 0.00000 -0.00001 2.06297 R28 2.06178 0.00000 0.00001 -0.00001 0.00000 2.06179 R29 2.59124 0.00000 0.00001 0.00000 0.00001 2.59126 R30 2.03714 0.00000 0.00000 -0.00001 -0.00000 2.03714 R31 2.78414 0.00000 -0.00003 0.00003 0.00000 2.78414 R32 2.69900 -0.00001 0.00003 -0.00003 0.00000 2.69900 R33 2.65554 0.00001 0.00000 0.00001 0.00001 2.65555 R34 2.65366 0.00000 -0.00003 0.00002 -0.00001 2.65365 R35 2.61850 -0.00001 -0.00002 0.00000 -0.00002 2.61848 R36 2.04574 -0.00000 -0.00000 0.00000 0.00000 2.04574 R37 2.65353 0.00001 -0.00000 0.00002 0.00002 2.65355 R38 2.04588 0.00000 0.00001 -0.00001 0.00000 2.04588 R39 2.65054 0.00000 -0.00002 0.00001 -0.00002 2.65053 R40 2.62166 -0.00000 0.00000 -0.00000 0.00000 2.62166 R41 2.04618 0.00000 0.00001 -0.00001 0.00001 2.04619 R42 2.04371 0.00000 0.00000 -0.00000 -0.00000 2.04371 R43 2.64338 -0.00001 -0.00002 -0.00000 -0.00002 2.64335 R44 2.63833 0.00000 0.00008 -0.00004 0.00004 2.63837 R45 2.61556 0.00001 0.00000 0.00002 0.00002 2.61558 R46 2.04137 -0.00000 -0.00002 0.00001 -0.00001 2.04135 R47 2.61542 -0.00000 -0.00008 0.00004 -0.00005 2.61537 R48 2.63103 0.00000 0.00007 -0.00004 0.00003 2.63106 R49 2.04494 0.00000 -0.00002 0.00001 -0.00000 2.04493 R50 2.61635 -0.00001 -0.00005 0.00002 -0.00003 2.61631 R51 2.04553 -0.00000 0.00001 -0.00000 0.00000 2.04553 A1 1.55961 0.00000 0.00004 -0.00002 0.00002 1.55963 A2 1.87218 0.00001 -0.00009 0.00016 0.00006 1.87224 A3 1.90611 -0.00000 -0.00002 0.00001 -0.00001 1.90610 A4 2.11778 -0.00000 0.00002 -0.00006 -0.00004 2.11775 A5 2.25926 0.00001 -0.00000 0.00005 0.00005 2.25930 A6 1.79549 0.00000 0.00004 -0.00001 0.00002 1.79551 A7 1.79325 0.00001 0.00006 -0.00002 0.00004 1.79329 A8 1.96684 -0.00001 -0.00000 -0.00002 -0.00003 1.96682 A9 2.00194 -0.00001 -0.00006 0.00002 -0.00004 2.00190 A10 2.12612 -0.00000 -0.00002 -0.00001 -0.00004 2.12609 A11 2.15510 0.00001 0.00008 -0.00001 0.00007 2.15517 A12 1.92798 -0.00000 -0.00002 0.00000 -0.00002 1.92796 A13 2.15050 0.00000 0.00018 -0.00010 0.00008 2.15059 A14 2.20464 0.00000 -0.00016 0.00010 -0.00006 2.20458 A15 1.98773 -0.00001 -0.00003 0.00000 -0.00003 1.98770 A16 1.89005 0.00000 0.00004 0.00005 0.00009 1.89015 A17 1.85618 0.00000 -0.00005 -0.00001 -0.00006 1.85612 A18 1.92813 0.00000 0.00007 -0.00001 0.00006 1.92818 A19 1.90795 0.00000 -0.00004 -0.00003 -0.00007 1.90788 A20 1.89033 -0.00000 0.00001 0.00000 0.00001 1.89034 A21 1.91402 -0.00001 -0.00009 -0.00002 -0.00011 1.91390 A22 1.92411 0.00000 0.00005 0.00001 0.00006 1.92418 A23 1.86741 0.00001 -0.00007 0.00014 0.00006 1.86747 A24 1.89968 0.00001 0.00005 -0.00001 0.00004 1.89972 A25 1.92526 -0.00001 0.00010 -0.00009 0.00001 1.92527 A26 1.93333 -0.00001 -0.00004 -0.00003 -0.00007 1.93326 A27 1.96059 -0.00000 0.00004 -0.00002 0.00002 1.96061 A28 1.93490 0.00000 0.00013 -0.00008 0.00005 1.93495 A29 1.87854 0.00000 -0.00009 0.00009 -0.00000 1.87854 A30 1.91322 0.00000 -0.00015 0.00009 -0.00006 1.91316 A31 1.89223 -0.00000 0.00002 -0.00004 -0.00002 1.89221 A32 1.88190 -0.00000 0.00004 -0.00004 0.00001 1.88190 A33 1.93612 0.00000 -0.00012 0.00009 -0.00003 1.93609 A34 1.91782 -0.00000 0.00005 -0.00006 -0.00001 1.91781 A35 1.93331 -0.00000 0.00008 -0.00005 0.00003 1.93334 A36 1.89227 0.00000 0.00000 0.00001 0.00001 1.89228 A37 1.89662 -0.00000 -0.00005 0.00003 -0.00002 1.89660 A38 1.88648 0.00000 0.00005 -0.00002 0.00003 1.88651 A39 1.97976 0.00000 0.00001 0.00002 0.00002 1.97979 A40 2.13674 0.00003 0.00018 -0.00001 0.00016 2.13691 A41 2.16640 -0.00003 -0.00018 -0.00001 -0.00019 2.16621 A42 1.93153 -0.00001 -0.00004 0.00000 -0.00003 1.93150 A43 2.09931 0.00000 -0.00004 -0.00000 -0.00004 2.09927 A44 2.25223 0.00001 0.00007 -0.00000 0.00007 2.25230 A45 1.98698 0.00001 -0.00001 0.00002 0.00001 1.98699 A46 2.09016 -0.00001 -0.00002 -0.00001 -0.00003 2.09013 A47 2.20595 -0.00000 0.00003 -0.00001 0.00002 2.20597 A48 2.11559 0.00000 -0.00000 0.00002 0.00001 2.11560 A49 2.09837 -0.00000 0.00003 -0.00004 -0.00001 2.09837 A50 2.06922 0.00000 -0.00003 0.00002 -0.00001 2.06921 A51 2.11159 -0.00000 0.00002 -0.00001 0.00001 2.11160 A52 2.10064 0.00000 0.00002 -0.00001 0.00002 2.10065 A53 2.07090 0.00000 -0.00004 0.00002 -0.00002 2.07088 A54 2.09223 -0.00000 0.00002 -0.00002 0.00001 2.09223 A55 2.09683 0.00000 0.00001 -0.00001 0.00000 2.09684 A56 2.09411 0.00000 -0.00003 0.00002 -0.00001 2.09410 A57 2.09602 -0.00000 0.00002 -0.00002 -0.00000 2.09602 A58 2.09735 0.00000 0.00004 -0.00002 0.00002 2.09737 A59 2.08981 0.00000 -0.00005 0.00004 -0.00002 2.08979 A60 2.09228 -0.00000 0.00004 -0.00003 0.00001 2.09229 A61 2.09392 0.00000 -0.00003 0.00002 -0.00000 2.09392 A62 2.09698 -0.00000 -0.00002 0.00001 -0.00001 2.09697 A63 2.11124 -0.00000 -0.00000 0.00000 -0.00000 2.11124 A64 2.08560 0.00000 0.00004 -0.00003 0.00001 2.08561 A65 2.08633 0.00000 -0.00004 0.00003 -0.00001 2.08631 A66 2.10078 0.00001 -0.00000 0.00005 0.00005 2.10083 A67 2.14916 -0.00001 -0.00002 -0.00004 -0.00006 2.14910 A68 2.03321 -0.00000 0.00003 -0.00002 0.00001 2.03322 A69 2.09281 -0.00000 -0.00008 0.00004 -0.00004 2.09277 A70 2.09094 -0.00000 -0.00002 0.00001 -0.00001 2.09093 A71 2.09943 0.00000 0.00010 -0.00005 0.00005 2.09948 A72 2.06412 0.00000 -0.00005 0.00002 -0.00002 2.06410 A73 2.07134 0.00000 -0.00007 0.00004 -0.00002 2.07132 A74 2.14772 -0.00000 0.00011 -0.00007 0.00005 2.14777 A75 2.05486 0.00000 -0.00005 0.00003 -0.00001 2.05485 A76 2.10834 -0.00000 0.00002 -0.00003 -0.00001 2.10833 A77 2.11999 0.00000 0.00002 -0.00001 0.00002 2.12001 A78 2.08074 -0.00000 -0.00001 -0.00001 -0.00001 2.08073 A79 2.11668 0.00000 0.00003 -0.00002 0.00001 2.11670 A80 2.08576 0.00000 -0.00002 0.00002 -0.00000 2.08576 A81 2.08222 -0.00000 -0.00003 0.00000 -0.00003 2.08219 A82 2.04394 0.00000 0.00004 -0.00001 0.00002 2.04396 A83 2.15703 0.00000 -0.00000 0.00001 0.00001 2.15703 A84 3.14130 0.00001 0.00000 0.00015 0.00015 3.14145 A85 3.14202 -0.00000 0.00019 -0.00046 -0.00027 3.14175 D1 -0.00106 0.00000 -0.00003 0.00007 0.00004 -0.00103 D2 3.11608 0.00000 0.00002 -0.00002 0.00000 3.11609 D3 0.00590 -0.00000 -0.00002 0.00002 0.00000 0.00591 D4 -3.12121 0.00000 0.00004 -0.00005 -0.00001 -3.12122 D5 1.32454 0.00001 0.00068 -0.00005 0.00062 1.32516 D6 -0.76683 0.00000 0.00064 -0.00003 0.00060 -0.76622 D7 -2.87044 0.00000 0.00070 -0.00009 0.00061 -2.86983 D8 -0.00399 -0.00001 0.00010 -0.00047 -0.00037 -0.00437 D9 -3.13752 -0.00000 0.00021 -0.00029 -0.00007 -3.13759 D10 0.00394 0.00000 -0.00009 0.00040 0.00031 0.00425 D11 -3.12645 -0.00000 -0.00014 0.00016 0.00002 -3.12643 D12 3.13662 -0.00000 -0.00022 0.00020 -0.00002 3.13660 D13 0.00623 -0.00000 -0.00027 -0.00005 -0.00031 0.00591 D14 -1.60927 -0.00001 -0.00114 -0.00018 -0.00132 -1.61060 D15 2.52158 -0.00001 -0.00124 -0.00021 -0.00145 2.52013 D16 0.49321 -0.00001 -0.00124 -0.00023 -0.00147 0.49174 D17 1.54218 -0.00000 -0.00100 0.00005 -0.00096 1.54122 D18 -0.61015 -0.00000 -0.00110 0.00002 -0.00108 -0.61123 D19 -2.63852 -0.00001 -0.00110 -0.00000 -0.00111 -2.63963 D20 0.00288 0.00000 -0.00008 0.00040 0.00033 0.00321 D21 3.13733 0.00000 -0.00004 0.00013 0.00009 3.13742 D22 -0.00062 -0.00000 0.00003 -0.00017 -0.00015 -0.00077 D23 -3.13493 0.00000 -0.00001 0.00010 0.00009 -3.13484 D24 -0.00202 -0.00000 0.00004 -0.00014 -0.00010 -0.00213 D25 3.12794 0.00000 0.00009 0.00011 0.00020 3.12814 D26 -0.00410 -0.00000 0.00007 -0.00014 -0.00007 -0.00417 D27 -3.12077 -0.00000 0.00001 -0.00005 -0.00004 -3.12081 D28 0.00890 0.00000 -0.00009 0.00016 0.00007 0.00897 D29 3.13707 0.00000 -0.00004 0.00007 0.00003 3.13710 D30 0.96044 0.00000 -0.00005 -0.00004 -0.00009 0.96035 D31 3.06667 0.00000 -0.00001 -0.00004 -0.00005 3.06662 D32 -1.09198 -0.00000 0.00004 -0.00014 -0.00010 -1.09208 D33 3.09193 0.00000 0.00004 0.00002 0.00006 3.09198 D34 -1.08503 0.00001 0.00008 0.00002 0.00009 -1.08494 D35 1.03951 -0.00000 0.00012 -0.00008 0.00004 1.03955 D36 -1.11275 0.00000 0.00006 -0.00000 0.00006 -1.11269 D37 0.99348 0.00000 0.00010 -0.00000 0.00010 0.99357 D38 3.11801 -0.00000 0.00015 -0.00010 0.00005 3.11806 D39 -1.09361 -0.00000 -0.00003 0.00003 0.00001 -1.09361 D40 1.05361 -0.00000 -0.00009 0.00007 -0.00002 1.05359 D41 3.10788 -0.00000 -0.00002 0.00004 0.00002 3.10790 D42 3.08957 -0.00000 0.00002 0.00006 0.00008 3.08964 D43 -1.04640 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0.00001 -1.08315 D62 1.00003 0.00000 -0.00005 0.00010 0.00006 1.00008 D63 2.32452 -0.00000 -0.00058 -0.00025 -0.00083 2.32369 D64 -0.84417 -0.00000 -0.00051 -0.00035 -0.00087 -0.84504 D65 -1.78432 -0.00000 -0.00054 -0.00027 -0.00081 -1.78513 D66 1.33018 -0.00000 -0.00047 -0.00037 -0.00085 1.32933 D67 0.27230 -0.00001 -0.00058 -0.00029 -0.00087 0.27143 D68 -2.89639 -0.00001 -0.00051 -0.00039 -0.00090 -2.89729 D69 -0.00950 -0.00000 0.00006 -0.00010 -0.00004 -0.00954 D70 -3.13662 0.00000 0.00001 -0.00000 0.00000 -3.13662 D71 3.11599 -0.00000 -0.00000 -0.00003 -0.00003 3.11597 D72 -0.01112 0.00000 -0.00006 0.00007 0.00002 -0.01111 D73 2.94318 0.00000 0.00076 0.00015 0.00091 2.94409 D74 -0.20166 0.00000 0.00079 0.00010 0.00089 -0.20077 D75 -0.21366 0.00000 0.00082 0.00005 0.00087 -0.21280 D76 2.92469 0.00000 0.00084 0.00000 0.00085 2.92553 D77 3.13208 -0.00000 0.00005 -0.00006 -0.00001 3.13207 D78 -0.02091 -0.00000 0.00007 -0.00003 0.00004 -0.02087 D79 -0.00632 -0.00000 0.00003 -0.00002 0.00001 -0.00632 D80 3.12387 0.00000 0.00005 0.00001 0.00006 3.12393 D81 -3.13362 0.00000 -0.00007 0.00008 0.00002 -3.13361 D82 0.00067 0.00000 -0.00007 0.00008 0.00002 0.00069 D83 0.00481 0.00000 -0.00004 0.00004 -0.00000 0.00481 D84 3.13911 0.00000 -0.00004 0.00004 -0.00000 3.13911 D85 0.00386 0.00000 0.00001 -0.00002 -0.00002 0.00385 D86 3.13907 0.00000 0.00002 0.00001 0.00003 3.13910 D87 -3.12652 -0.00000 -0.00001 -0.00005 -0.00007 -3.12659 D88 0.00868 -0.00000 -0.00000 -0.00002 -0.00002 0.00866 D89 3.14011 0.00000 -0.00002 0.00008 0.00005 3.14016 D90 0.00021 0.00000 -0.00003 0.00005 0.00002 0.00023 D91 0.00490 0.00000 -0.00004 0.00004 0.00001 0.00490 D92 -3.13500 -0.00000 -0.00004 0.00001 -0.00003 -3.13503 D93 3.14159 -0.00000 0.00001 -0.00006 -0.00005 3.14154 D94 0.00229 -0.00000 -0.00003 -0.00002 -0.00005 0.00224 D95 -0.00169 -0.00000 0.00002 -0.00003 -0.00002 -0.00171 D96 -3.14099 -0.00000 -0.00002 0.00001 -0.00001 -3.14101 D97 -0.00087 -0.00000 0.00002 -0.00001 0.00001 -0.00087 D98 -3.13517 -0.00000 0.00002 -0.00001 0.00000 -3.13516 D99 3.13843 -0.00000 0.00005 -0.00005 0.00000 3.13843 D100 0.00413 -0.00000 0.00005 -0.00005 0.00000 0.00414 D101 -3.13325 -0.00000 -0.00010 0.00007 -0.00003 -3.13328 D102 0.01104 -0.00000 -0.00018 0.00011 -0.00007 0.01097 D103 -0.00068 -0.00000 0.00000 -0.00000 -0.00000 -0.00068 D104 -3.13958 -0.00000 -0.00008 0.00004 -0.00004 -3.13962 D105 -0.00633 -0.00000 0.00011 -0.00009 0.00002 -0.00631 D106 3.13466 -0.00000 0.00011 -0.00009 0.00003 3.13468 D107 -3.13863 -0.00000 0.00000 -0.00002 -0.00001 -3.13864 D108 0.00237 -0.00000 0.00001 -0.00001 -0.00001 0.00236 D109 3.14057 0.00000 -0.00002 0.00002 0.00001 3.14058 D110 -0.00121 0.00000 0.00000 0.00001 0.00002 -0.00119 D111 -0.00372 0.00000 0.00007 -0.00002 0.00004 -0.00368 D112 3.13768 0.00000 0.00009 -0.00003 0.00005 3.13773 D113 -3.14031 -0.00000 0.00000 -0.00001 -0.00001 -3.14033 D114 0.00118 0.00000 0.00003 -0.00002 0.00001 0.00119 D115 0.00147 -0.00000 -0.00002 -0.00000 -0.00002 0.00145 D116 -3.14022 -0.00000 0.00001 -0.00001 -0.00000 -3.14022 D117 0.00017 0.00000 0.00003 -0.00002 0.00001 0.00018 D118 -3.14094 0.00000 0.00005 -0.00002 0.00003 -3.14091 D119 -3.14132 -0.00000 -0.00000 -0.00001 -0.00001 -3.14133 D120 0.00075 -0.00000 0.00002 -0.00001 0.00001 0.00076 D121 3.13886 0.00000 -0.00002 0.00003 0.00001 3.13887 D122 -0.00214 0.00000 -0.00002 0.00002 0.00000 -0.00214 D123 -0.00320 0.00000 -0.00004 0.00003 -0.00001 -0.00321 D124 3.13898 0.00000 -0.00004 0.00003 -0.00001 3.13897 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.003984 0.001800 NO RMS Displacement 0.000856 0.001200 YES Predicted change in Energy=-4.677490D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.935042 8.079224 6.766577 2 9 0 -1.989798 10.803539 2.725853 3 9 0 2.429659 9.269420 -0.052243 4 8 0 1.111572 8.452223 4.496481 5 7 0 1.109659 11.302271 5.050560 6 7 0 2.130537 11.114452 5.930229 7 7 0 2.617695 12.804621 4.511692 8 7 0 -0.482286 7.376166 6.522715 9 7 0 3.724517 4.027696 11.955350 10 6 0 3.006840 12.034053 5.565133 11 6 0 1.422038 12.316150 4.218192 12 6 0 -0.093789 10.482773 5.100298 13 6 0 -0.037834 9.220359 4.181886 14 6 0 -1.342566 8.367399 4.409295 15 6 0 -1.405373 7.134421 3.484684 16 6 0 -1.453162 7.926968 5.850246 17 6 0 -2.152449 7.346768 8.117134 18 6 0 -0.849963 7.042404 7.815185 19 6 0 2.953862 4.537598 11.259301 20 6 0 0.129045 6.403910 8.712117 21 6 0 -0.125121 6.265446 10.087244 22 6 0 0.794173 5.654094 10.924587 23 6 0 2.002239 5.166972 10.400119 24 6 0 2.270961 5.302867 9.030227 25 6 0 1.342297 5.915165 8.201166 26 6 0 0.089984 9.636832 2.712217 27 6 0 1.212243 9.262125 1.966042 28 6 0 1.322487 9.651761 0.642494 29 6 0 0.361520 10.409404 -0.004006 30 6 0 -0.761561 10.790756 0.725211 31 6 0 -0.871141 10.402707 2.049686 32 1 0 3.949610 12.156757 6.076645 33 1 0 0.763415 12.664827 3.438431 34 1 0 0.925533 7.980510 5.330823 35 1 0 -2.198042 9.007118 4.189111 36 1 0 -2.695209 7.175391 9.032633 37 1 0 -1.043777 6.646353 10.514927 38 1 0 0.585296 5.556776 11.982413 39 1 0 3.201061 4.928143 8.621637 40 1 0 1.552578 6.011655 7.144721 41 1 0 1.988250 8.667382 2.425397 42 1 0 0.484605 10.692681 -1.041125 43 1 0 -1.548558 11.383110 0.276385 44 1 0 -0.944862 11.108747 4.836020 45 1 0 -0.208454 10.169434 6.136294 46 1 0 -0.546968 6.481099 3.647472 47 1 0 -2.315017 6.565386 3.685943 48 1 0 -1.420060 7.437098 2.436561 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.964155 0.000000 3 F 8.757448 5.440858 0.000000 4 O 4.654842 4.275781 4.805835 0.000000 5 N 5.449069 3.906358 5.649202 2.903409 0.000000 6 N 5.964242 5.228943 6.267661 3.190828 1.360619 7 N 7.631958 5.331280 5.776028 4.605649 2.195816 8 N 2.563157 5.332508 7.435987 2.793547 4.485067 9 N 9.364185 12.796447 13.165660 9.057519 10.364991 10 C 7.238101 5.877250 6.287387 4.190891 2.097519 11 C 6.590141 4.019414 5.341767 3.886356 1.348468 12 C 4.077530 3.055443 5.864187 2.437339 1.456825 13 C 4.046806 2.904591 4.900895 1.417793 2.530947 14 C 2.859337 3.031115 5.911738 2.457151 3.877899 15 C 3.742107 3.792071 5.636980 3.015849 5.113544 16 C 1.748946 4.280709 7.191513 2.947276 4.312797 17 C 1.724224 6.406374 9.561957 4.998499 5.974214 18 C 2.553846 6.430137 8.809764 4.104754 5.443321 19 C 8.210169 11.684242 12.272569 8.028328 9.365380 20 C 3.997554 7.725386 9.503577 4.788793 6.193751 21 C 4.712990 8.846546 10.879336 6.129277 7.229279 22 C 6.089117 10.074051 11.672026 7.017892 8.155098 23 C 6.786795 10.324805 11.236754 6.814625 8.188796 24 C 6.319394 9.389174 9.912113 5.640699 7.292409 25 C 5.003681 8.060900 8.975084 4.496064 6.245106 26 C 5.292898 2.384719 3.640234 2.372875 3.046518 27 C 6.453244 3.634052 2.357038 2.658796 3.699591 28 C 7.622586 4.078996 1.361864 4.041855 4.711744 29 C 7.882757 3.624385 2.362010 4.964626 5.187057 30 C 6.969543 2.347615 3.619777 4.816621 4.740438 31 C 5.648657 1.367210 4.074030 3.704368 3.706485 32 H 8.031234 6.952379 6.943358 4.926962 3.138203 33 H 6.766306 3.398873 5.146840 4.357375 2.139020 34 H 4.120095 4.822293 5.735946 0.976345 3.338644 35 H 2.836809 2.326289 6.282794 3.369855 4.117123 36 H 2.451417 7.310030 10.638807 6.057934 6.882229 37 H 4.436229 8.879573 11.428487 6.642920 7.494943 38 H 6.779415 10.947307 12.728643 8.043617 9.018662 39 H 7.142992 9.809463 9.730259 5.813951 7.599742 40 H 4.955458 7.418690 7.948496 3.628227 5.707215 41 H 6.590188 4.525296 2.587661 2.259258 3.821786 42 H 8.915400 4.508335 2.605148 6.006481 6.153935 43 H 7.413541 2.555482 4.516846 5.785810 5.464924 44 H 4.106809 2.374415 6.218170 3.376585 2.074738 45 H 3.492924 3.899536 6.787315 2.716665 2.049283 46 H 4.240957 4.649153 5.506626 2.712360 5.287416 47 H 3.488043 4.357692 6.617990 3.994826 6.002388 48 H 4.632120 3.426546 4.936789 3.418027 5.307734 6 7 8 9 10 6 N 0.000000 7 N 2.259699 0.000000 8 N 4.599202 6.566751 0.000000 9 N 9.437423 11.561466 7.643491 0.000000 10 C 1.321692 1.361964 5.898040 10.268967 0.000000 11 C 2.208420 1.324516 5.774142 11.569939 2.098911 12 C 2.456711 3.617953 3.438780 10.160670 3.498062 13 C 3.368400 4.472979 3.012983 10.076993 4.370387 14 C 4.682092 5.948369 2.487805 10.072304 5.804967 15 C 5.858668 7.027873 3.184362 10.378810 6.913920 16 C 4.796806 6.492696 1.303149 8.904211 6.069683 17 C 6.109170 8.095779 2.309217 7.764462 7.423046 18 C 5.386837 7.492721 1.384580 6.866971 6.697330 19 C 8.504815 10.676464 6.503831 1.156889 9.413989 20 C 5.825296 8.050220 2.472345 5.393734 7.062841 21 C 6.773597 9.020567 3.750617 4.828774 7.970915 22 C 7.519640 9.776527 4.896055 3.506359 8.621108 23 C 7.441028 9.663645 5.107609 2.585137 8.458316 24 C 6.588189 8.764342 4.262224 3.506455 7.606396 25 C 5.728094 7.918551 2.877642 4.830260 6.867326 26 C 4.086908 4.434221 4.467438 11.406478 4.732213 27 C 4.470923 4.583111 5.214550 11.554091 4.884426 28 C 5.545498 5.156432 6.558394 12.860037 5.722301 29 C 6.232307 5.587389 7.246422 13.966465 6.375932 30 C 5.963323 5.460079 6.734127 13.855680 6.258712 31 C 4.957344 4.899249 5.414716 12.644485 5.482554 32 H 2.101634 2.154716 6.534120 10.034514 1.079591 33 H 3.237552 2.147042 6.247761 12.486235 3.154948 34 H 3.410705 5.177492 1.941081 8.206303 4.562669 35 H 5.119466 6.141369 3.324083 10.962928 6.176290 36 H 6.959090 8.964044 3.352168 7.724192 8.254909 37 H 7.145602 9.347164 4.097030 5.627505 8.362731 38 H 8.360889 10.605356 5.853052 3.491923 9.434007 39 H 6.830822 8.903419 4.895441 3.492628 7.737823 40 H 5.277079 7.362859 2.527736 5.638756 6.393688 41 H 4.276943 4.676064 4.955683 10.740638 4.714864 42 H 7.175427 6.312221 8.315397 14.960862 7.197471 43 H 6.750842 6.108698 7.497278 14.775170 7.010437 44 H 3.264262 3.958913 4.122023 11.073809 4.123560 45 H 2.531087 4.191737 2.833134 9.330092 3.760471 46 H 5.817900 7.123825 3.012034 9.658447 6.866022 47 H 6.744907 7.996347 3.473261 10.549831 7.858742 48 H 6.191558 7.029932 4.192826 11.344515 7.107559 11 12 13 14 15 11 C 0.000000 12 C 2.537146 0.000000 13 C 3.422932 1.562146 0.000000 14 C 4.824125 2.551810 1.575304 0.000000 15 C 5.948327 3.942325 2.589864 1.542428 0.000000 16 C 5.495024 2.990394 2.541543 1.510812 2.495255 17 C 7.257648 4.813928 4.844391 3.930098 4.697106 18 C 6.775894 4.447308 4.313225 3.687595 4.366943 19 C 10.603281 9.086616 8.998239 8.947025 9.283916 20 C 7.538022 5.452707 5.336969 4.953303 5.496739 21 C 8.570326 6.531191 6.603967 6.175718 6.781442 22 C 9.473802 7.617543 7.672972 7.374057 7.898198 23 C 9.469086 7.793534 7.697940 7.571026 7.956502 24 C 8.547660 6.918657 6.647082 6.618305 6.900948 25 C 7.539433 5.704451 5.383650 5.253592 5.592985 26 C 3.349786 2.540142 1.532878 2.558072 3.015769 27 C 3.800429 3.608222 2.544484 3.646514 3.699366 28 C 4.460324 4.750625 3.816264 4.789664 4.675069 29 C 4.752613 5.125096 4.369783 5.152758 5.100822 30 C 4.392703 4.436458 3.865039 4.447774 4.625794 31 C 3.690847 3.149115 2.576552 3.151583 3.609199 32 H 3.141318 4.483810 5.302099 6.719109 7.785754 33 H 1.078605 2.873667 3.613735 4.883198 5.940637 34 H 4.503580 2.711730 1.945600 2.478542 3.091476 35 H 4.904642 2.726848 2.170719 1.090669 2.152100 36 H 8.158307 5.759290 5.896888 4.962438 5.696060 37 H 8.824722 6.703641 6.909764 6.350592 7.056435 38 H 10.328233 8.490590 8.640507 8.304721 8.869224 39 H 8.782819 7.355936 6.973160 7.086386 7.243976 40 H 6.951853 5.184697 4.647965 4.627520 4.837969 41 H 4.104658 3.845208 2.737892 3.888467 3.871529 42 H 5.583443 6.172170 5.451652 6.201013 6.059388 43 H 5.023230 5.118310 4.713036 5.120340 5.325884 44 H 2.727957 1.089042 2.194676 2.802722 4.222967 45 H 3.308475 1.088401 2.179350 2.741544 4.204159 46 H 6.184700 4.281293 2.836963 2.184371 1.090958 47 H 6.878964 4.720188 3.532762 2.171670 1.091677 48 H 5.920885 4.258008 2.852495 2.182463 1.091050 16 17 18 19 20 16 C 0.000000 17 C 2.442216 0.000000 18 C 2.237697 1.371233 0.000000 19 C 7.756775 6.621107 5.710085 0.000000 20 C 3.607408 2.539331 1.473302 4.236845 0.000000 21 C 4.740939 3.026656 2.508248 3.720122 1.405256 22 C 5.997117 4.407893 3.781398 2.454150 2.428918 23 C 6.344976 5.217754 4.281844 1.428248 2.808598 24 C 5.555833 4.957603 3.773922 2.453723 2.429258 25 C 4.169984 3.777538 2.495125 3.721159 1.404251 26 C 3.892578 6.283791 5.801280 10.356478 6.815579 27 C 4.896332 7.268127 6.587285 10.569723 7.406229 28 C 6.148156 8.559113 7.935728 11.896749 8.780186 29 C 6.612702 9.036188 8.599077 12.963812 9.595250 30 C 5.911478 8.272614 8.020329 12.801304 9.155777 31 C 4.572996 6.913353 6.673310 11.569233 7.834459 32 H 6.865299 8.033350 7.225997 9.268388 7.391731 33 H 5.759981 7.659914 7.305519 11.489818 8.210559 34 H 2.435336 4.199897 3.194446 7.149449 3.814868 35 H 2.116822 4.264763 4.338874 9.823762 5.713983 36 H 3.497876 1.078006 2.214678 6.620272 2.945221 37 H 4.854567 2.732973 2.735512 4.580618 2.164351 38 H 6.883066 5.063566 4.651113 2.678007 3.408906 39 H 6.191556 5.896130 4.640179 2.677854 3.409305 40 H 3.791907 4.056518 2.698919 4.589794 2.153379 41 H 4.911326 7.161374 6.304428 9.799253 6.935618 42 H 7.674314 10.100638 9.671599 13.974360 10.660474 43 H 6.559111 8.839349 8.727157 13.702454 9.938227 44 H 3.377979 5.135802 5.041783 9.981913 6.189741 45 H 2.580654 3.958571 3.606734 8.243969 4.574707 46 H 2.786384 4.827508 4.216242 8.600752 5.110145 47 H 2.698315 4.502493 4.407331 9.446098 5.591238 48 H 3.448813 5.728304 5.423135 10.265429 6.545976 21 22 23 24 25 21 C 0.000000 22 C 1.385639 0.000000 23 C 2.414579 1.404199 0.000000 24 C 2.790171 2.427522 1.402599 0.000000 25 C 2.415222 2.790272 2.414687 1.387325 0.000000 26 C 8.111938 9.154294 9.096165 7.966001 6.748900 27 C 8.759140 9.666860 9.408933 8.166965 7.077840 28 C 10.137356 11.044541 10.760420 9.495607 8.431848 29 C 10.919823 11.926202 11.765240 10.551780 9.406644 30 C 10.417828 11.525314 11.526898 10.406075 9.169923 31 C 9.070602 10.202277 10.266400 9.198322 7.929568 32 H 8.209500 8.703100 8.446406 7.649662 7.090074 33 H 9.270830 10.256405 10.306193 9.366928 8.281104 34 H 5.164190 6.059675 5.896869 4.760835 3.560648 35 H 6.826546 8.097083 8.424114 7.558430 6.179866 36 H 2.923279 4.250838 5.288646 5.307467 4.310564 37 H 1.082558 2.128488 3.388209 3.872568 3.403156 38 H 2.144428 1.082635 2.159474 3.409009 3.872896 39 H 3.872967 3.409354 2.158058 1.082797 2.146163 40 H 3.396693 3.871746 3.393126 2.138595 1.081483 41 H 8.302983 9.096260 8.709148 7.417794 6.430510 42 H 11.992196 12.986972 12.796044 11.561717 10.439360 43 H 11.156595 12.316420 12.399134 11.322007 10.052741 44 H 7.190611 8.357519 8.657326 7.851187 6.597620 45 H 5.555004 6.657425 6.934839 6.181086 4.976678 46 H 6.457175 7.445737 7.336459 6.188942 4.962431 47 H 6.772168 7.930667 8.103976 7.154476 5.846877 48 H 7.847457 8.951453 8.960126 7.852071 6.570964 26 27 28 29 30 26 C 0.000000 27 C 1.398802 0.000000 28 C 2.408949 1.384106 0.000000 29 C 2.836982 2.433325 1.383995 0.000000 30 C 2.450482 2.787880 2.376428 1.392300 0.000000 31 C 1.396164 2.376639 2.712215 2.395234 1.384493 32 H 5.706672 5.724433 6.535042 7.273372 7.259403 33 H 3.185851 3.734670 4.148300 4.135072 3.633078 34 H 3.209150 3.611992 4.993103 5.888806 5.652913 35 H 2.795142 4.078861 5.038669 5.108815 4.152522 36 H 7.332371 8.340225 9.626460 10.072898 9.264077 37 H 8.432714 9.220375 10.587569 11.259812 10.634578 38 H 10.140451 10.698148 12.079161 12.933380 12.487320 39 H 8.171402 8.187536 9.460885 10.607023 10.603120 40 H 5.910007 6.123732 7.455351 8.477211 8.330975 41 H 2.150700 1.080238 2.142659 3.403365 3.867921 42 H 3.918943 3.408666 2.149449 1.082133 2.163907 43 H 3.415784 3.869824 3.372611 2.162202 1.082447 44 H 2.783520 4.037312 4.984912 5.061775 4.127162 45 H 3.478079 4.498065 5.726570 6.171364 5.474649 46 H 3.352471 3.695420 4.751615 5.439689 5.211410 47 H 4.020691 4.761514 5.658598 5.962889 5.388219 48 H 2.682359 3.237457 3.955373 4.238514 3.822219 31 32 33 34 35 31 C 0.000000 32 H 6.521712 0.000000 33 H 3.117302 4.167751 0.000000 34 H 4.456561 5.209830 5.054726 0.000000 35 H 2.878450 7.160770 4.765772 3.480538 0.000000 36 H 7.905969 8.815073 8.566860 5.240362 5.202125 37 H 9.262845 8.660071 9.463867 5.703779 6.849925 38 H 11.147346 9.473989 11.115564 7.087588 8.965901 39 H 9.473343 7.700011 9.626216 5.032339 8.089230 40 H 7.149484 6.681978 7.656635 2.749509 5.636982 41 H 3.365803 5.417959 4.301863 3.169015 4.555342 42 H 3.387513 8.050616 4.902399 6.939164 6.114989 43 H 2.136511 8.029408 4.121474 6.576180 4.623483 44 H 2.875342 5.156873 2.700528 3.678189 2.530967 45 H 4.146557 4.608960 3.801313 2.593472 3.016779 46 H 4.247001 7.637616 6.324499 2.692612 3.065972 47 H 4.414425 8.730661 6.836752 3.899920 2.495779 48 H 3.040694 8.022391 5.753300 3.764818 2.478235 36 37 38 39 40 36 H 0.000000 37 H 2.281294 0.000000 38 H 4.699237 2.448382 0.000000 39 H 6.323373 4.955345 4.304908 0.000000 40 H 4.791888 4.301417 4.954374 2.464301 0.000000 41 H 8.235071 8.872330 10.147941 7.337998 5.432744 42 H 11.133874 12.339005 14.000007 11.574887 9.490028 43 H 9.782208 11.292449 13.248796 11.570165 9.254383 44 H 6.012201 7.223069 9.178055 8.349817 6.127614 45 H 4.851497 5.681751 7.488910 6.728511 4.626584 46 H 5.839258 6.887384 8.462130 6.418856 4.105997 47 H 5.394789 6.946771 8.846498 7.580816 5.218051 48 H 6.723293 8.125691 9.933799 8.118176 5.747628 41 42 43 44 45 41 H 0.000000 42 H 4.287139 0.000000 43 H 4.949994 2.519182 0.000000 44 H 4.513814 6.062782 4.607602 0.000000 45 H 4.566445 7.229762 6.132489 1.765026 0.000000 46 H 3.563794 6.386275 6.033002 4.794381 4.462358 47 H 4.952320 6.871508 5.951723 4.882840 4.840556 48 H 3.623576 5.130387 4.500431 4.411828 4.756225 46 47 48 46 H 0.000000 47 H 1.770476 0.000000 48 H 1.772718 1.766857 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2256712 0.0705539 0.0648316 Standard basis: 6-311++G(d,p) (5D, 7F) 809 basis functions, 1283 primitive gaussians, 840 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3100.6994864849 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.00D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.26D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-94581.chk" B after Tr= -0.001780 0.000301 -0.000126 Rot= 1.000000 -0.000006 -0.000023 0.000039 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= 41381388. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2938. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2473 1413. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2938. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 3086 2982. Error on total polarization charges = 0.02240 SCF Done: E(RB3LYP) = -1795.82722666 A.U. after 9 cycles NFock= 9 Conv=0.46D-08 -V/T= 2.0034 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000006169 0.000002666 -0.000000964 2 9 -0.000005275 0.000003940 -0.000000210 3 9 -0.000017995 0.000004915 0.000011106 4 8 -0.000005034 0.000006364 0.000005467 5 7 -0.000003794 0.000014936 0.000016093 6 7 0.000010519 -0.000028348 -0.000018800 7 7 -0.000002898 0.000000101 -0.000006977 8 7 0.000015471 -0.000003449 0.000010654 9 7 0.000006776 -0.000017907 0.000008960 10 6 -0.000014621 0.000012627 0.000018296 11 6 0.000028593 0.000000268 -0.000021445 12 6 -0.000006057 0.000012091 0.000008086 13 6 0.000017894 0.000006495 0.000002453 14 6 -0.000022100 -0.000009157 0.000001240 15 6 0.000011371 0.000002098 -0.000002263 16 6 -0.000020110 0.000010323 -0.000004109 17 6 0.000001880 0.000000427 0.000006717 18 6 -0.000004044 0.000001893 -0.000015551 19 6 -0.000006024 0.000022387 -0.000018174 20 6 -0.000002937 -0.000002111 0.000005315 21 6 -0.000001552 0.000002465 0.000004909 22 6 -0.000001671 -0.000003801 0.000008685 23 6 -0.000002324 -0.000008445 -0.000000486 24 6 0.000008383 -0.000006656 -0.000003628 25 6 0.000005862 -0.000003191 -0.000004443 26 6 -0.000000208 -0.000000525 -0.000000720 27 6 -0.000014348 0.000006141 0.000006138 28 6 0.000033073 -0.000011512 -0.000019846 29 6 -0.000017658 0.000004889 0.000010892 30 6 0.000000529 0.000002486 -0.000005033 31 6 0.000007953 -0.000005263 0.000005295 32 1 0.000000705 -0.000003319 -0.000001274 33 1 -0.000001684 -0.000005176 0.000003631 34 1 -0.000000977 -0.000002602 -0.000010637 35 1 -0.000000031 -0.000007571 0.000001435 36 1 0.000001275 0.000001919 0.000001079 37 1 0.000001519 -0.000000130 -0.000001750 38 1 -0.000000228 -0.000000306 -0.000002263 39 1 -0.000002129 -0.000001920 -0.000002563 40 1 -0.000002092 0.000000686 -0.000000220 41 1 0.000001788 -0.000003430 -0.000000787 42 1 -0.000000366 0.000001420 -0.000001915 43 1 0.000001701 0.000001775 0.000000626 44 1 0.000002023 -0.000003832 0.000008311 45 1 0.000003941 -0.000001972 -0.000003675 46 1 -0.000005694 -0.000000514 -0.000001436 47 1 -0.000002552 0.000004349 0.000001823 48 1 -0.000003022 0.000003474 0.000001958 ------------------------------------------------------------------- Cartesian Forces: Max 0.000033073 RMS 0.000009038 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000020602 RMS 0.000004508 Search for a local minimum. Step number 17 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. 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= -6.35D-08 DEPred=-4.68D-08 R= 1.36D+00 Trust test= 1.36D+00 RLast= 4.38D-03 DXMaxT set to 4.24D-01 ITU= 0 0 0 0 1 1 1 1 1 0 1 0 1 0 -1 1 0 Eigenvalues --- 0.00124 0.00176 0.00233 0.00345 0.00413 Eigenvalues --- 0.00746 0.00845 0.01241 0.01526 0.01593 Eigenvalues --- 0.01761 0.01835 0.01902 0.02039 0.02055 Eigenvalues --- 0.02113 0.02122 0.02147 0.02158 0.02158 Eigenvalues --- 0.02163 0.02189 0.02195 0.02203 0.02228 Eigenvalues --- 0.02236 0.02259 0.02273 0.02285 0.02338 Eigenvalues --- 0.02412 0.02421 0.02510 0.02713 0.03063 Eigenvalues --- 0.03764 0.04346 0.04473 0.04995 0.05193 Eigenvalues --- 0.05393 0.05483 0.05650 0.05941 0.06001 Eigenvalues --- 0.06968 0.08075 0.08577 0.09725 0.12848 Eigenvalues --- 0.15672 0.15867 0.15939 0.15997 0.16000 Eigenvalues --- 0.16000 0.16001 0.16001 0.16004 0.16006 Eigenvalues --- 0.16025 0.16125 0.16415 0.16915 0.17807 Eigenvalues --- 0.18311 0.19519 0.20975 0.22027 0.22236 Eigenvalues --- 0.22388 0.22902 0.22956 0.23550 0.23606 Eigenvalues --- 0.24205 0.24461 0.24710 0.24900 0.24971 Eigenvalues --- 0.25043 0.25206 0.25235 0.25665 0.26415 Eigenvalues --- 0.27156 0.27499 0.28239 0.28464 0.29256 Eigenvalues --- 0.30155 0.32139 0.34087 0.34591 0.34713 Eigenvalues --- 0.34787 0.34859 0.35044 0.35237 0.35544 Eigenvalues --- 0.35639 0.35650 0.35674 0.35696 0.35780 Eigenvalues --- 0.35823 0.36020 0.36140 0.36246 0.37023 Eigenvalues --- 0.37432 0.37727 0.41316 0.41467 0.42169 Eigenvalues --- 0.42638 0.43049 0.43915 0.45192 0.45977 Eigenvalues --- 0.46285 0.46404 0.46680 0.46981 0.47088 Eigenvalues --- 0.47987 0.48365 0.48687 0.49343 0.50804 Eigenvalues --- 0.51423 0.52947 0.53800 0.54239 0.59395 Eigenvalues --- 0.63532 0.66742 1.32980 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-6.58874646D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.38234 -0.17874 -0.25900 0.05539 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00054576 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30503 -0.00001 -0.00007 -0.00000 -0.00007 3.30496 R2 3.25831 0.00000 0.00001 0.00000 0.00001 3.25832 R3 2.58365 0.00000 -0.00001 0.00001 -0.00000 2.58365 R4 2.57355 -0.00002 0.00005 -0.00004 0.00001 2.57356 R5 2.67924 -0.00001 0.00002 -0.00002 0.00001 2.67925 R6 1.84502 -0.00001 -0.00001 -0.00000 -0.00001 1.84501 R7 2.57120 -0.00001 0.00001 -0.00001 0.00000 2.57120 R8 2.54824 0.00001 -0.00002 0.00001 -0.00001 2.54823 R9 2.75300 0.00000 -0.00002 0.00000 -0.00002 2.75298 R10 2.49764 -0.00000 0.00002 -0.00001 0.00002 2.49765 R11 2.57374 0.00001 -0.00004 0.00001 -0.00003 2.57371 R12 2.50297 -0.00001 0.00002 -0.00001 0.00001 2.50298 R13 2.46260 0.00001 0.00002 0.00001 0.00003 2.46263 R14 2.61648 -0.00000 -0.00000 -0.00001 -0.00001 2.61647 R15 2.18620 0.00002 -0.00001 0.00001 -0.00000 2.18620 R16 2.04013 -0.00000 0.00000 -0.00000 0.00000 2.04013 R17 2.03827 -0.00000 -0.00000 -0.00000 -0.00000 2.03827 R18 2.95203 0.00000 -0.00000 0.00000 -0.00000 2.95203 R19 2.05799 -0.00001 0.00001 -0.00000 0.00000 2.05799 R20 2.05678 -0.00000 0.00000 -0.00000 -0.00000 2.05678 R21 2.97689 0.00002 -0.00009 0.00005 -0.00004 2.97686 R22 2.89672 -0.00000 0.00004 -0.00002 0.00002 2.89674 R23 2.91477 -0.00000 0.00002 -0.00001 0.00001 2.91478 R24 2.85502 -0.00000 0.00002 -0.00001 0.00001 2.85503 R25 2.06107 -0.00001 0.00001 -0.00001 0.00000 2.06107 R26 2.06161 -0.00000 0.00000 -0.00001 -0.00000 2.06161 R27 2.06297 -0.00000 -0.00001 0.00000 -0.00000 2.06297 R28 2.06179 -0.00000 0.00000 -0.00000 0.00000 2.06179 R29 2.59126 -0.00000 0.00001 -0.00000 0.00000 2.59126 R30 2.03714 -0.00000 -0.00000 -0.00000 -0.00000 2.03713 R31 2.78414 0.00001 -0.00000 0.00001 0.00001 2.78414 R32 2.69900 -0.00001 0.00001 -0.00000 0.00000 2.69900 R33 2.65555 0.00000 0.00001 -0.00000 0.00000 2.65555 R34 2.65365 0.00001 -0.00001 0.00001 -0.00000 2.65365 R35 2.61848 0.00000 -0.00001 0.00001 -0.00001 2.61847 R36 2.04574 -0.00000 0.00000 0.00000 0.00000 2.04574 R37 2.65355 0.00001 0.00001 0.00000 0.00001 2.65356 R38 2.04588 -0.00000 0.00000 -0.00000 0.00000 2.04589 R39 2.65053 0.00000 -0.00001 0.00000 -0.00001 2.65052 R40 2.62166 0.00000 0.00000 -0.00000 0.00000 2.62166 R41 2.04619 -0.00000 0.00000 -0.00000 0.00000 2.04619 R42 2.04371 -0.00000 0.00000 -0.00000 -0.00000 2.04370 R43 2.64335 -0.00000 -0.00001 -0.00000 -0.00001 2.64334 R44 2.63837 -0.00000 0.00003 -0.00001 0.00002 2.63839 R45 2.61558 0.00000 0.00001 0.00000 0.00001 2.61559 R46 2.04135 0.00000 -0.00001 0.00001 -0.00000 2.04135 R47 2.61537 0.00001 -0.00003 0.00002 -0.00002 2.61536 R48 2.63106 -0.00001 0.00003 -0.00001 0.00002 2.63108 R49 2.04493 0.00000 -0.00001 0.00000 -0.00000 2.04493 R50 2.61631 0.00000 -0.00002 0.00001 -0.00001 2.61630 R51 2.04553 -0.00000 0.00000 -0.00000 0.00000 2.04553 A1 1.55963 0.00000 0.00002 -0.00000 0.00001 1.55964 A2 1.87224 0.00000 0.00000 0.00002 0.00002 1.87226 A3 1.90610 0.00000 -0.00001 0.00000 -0.00000 1.90610 A4 2.11775 -0.00001 -0.00002 -0.00003 -0.00005 2.11770 A5 2.25930 0.00001 0.00002 0.00003 0.00005 2.25935 A6 1.79551 -0.00000 0.00001 -0.00000 0.00001 1.79552 A7 1.79329 -0.00000 0.00002 -0.00001 0.00002 1.79331 A8 1.96682 -0.00000 -0.00001 -0.00001 -0.00002 1.96680 A9 2.00190 0.00001 -0.00002 0.00001 -0.00001 2.00189 A10 2.12609 -0.00000 -0.00002 0.00000 -0.00002 2.12607 A11 2.15517 -0.00000 0.00004 -0.00001 0.00003 2.15521 A12 1.92796 -0.00000 -0.00001 0.00000 -0.00001 1.92796 A13 2.15059 -0.00001 0.00006 -0.00003 0.00003 2.15062 A14 2.20458 0.00001 -0.00005 0.00003 -0.00002 2.20456 A15 1.98770 -0.00001 -0.00002 -0.00004 -0.00005 1.98764 A16 1.89015 0.00001 0.00004 0.00003 0.00007 1.89022 A17 1.85612 0.00000 -0.00004 -0.00001 -0.00005 1.85608 A18 1.92818 0.00000 0.00004 0.00001 0.00005 1.92824 A19 1.90788 0.00000 -0.00003 0.00000 -0.00003 1.90784 A20 1.89034 -0.00000 0.00001 0.00000 0.00001 1.89035 A21 1.91390 -0.00000 -0.00006 0.00000 -0.00006 1.91385 A22 1.92418 -0.00000 0.00003 -0.00000 0.00003 1.92420 A23 1.86747 -0.00000 0.00001 -0.00004 -0.00003 1.86744 A24 1.89972 0.00000 0.00002 0.00003 0.00005 1.89977 A25 1.92527 0.00000 0.00003 0.00001 0.00003 1.92531 A26 1.93326 0.00000 -0.00003 0.00000 -0.00002 1.93324 A27 1.96061 -0.00000 0.00002 -0.00002 0.00000 1.96061 A28 1.93495 -0.00001 0.00004 -0.00003 0.00002 1.93497 A29 1.87854 0.00001 -0.00002 0.00002 0.00000 1.87854 A30 1.91316 0.00001 -0.00005 0.00003 -0.00002 1.91314 A31 1.89221 -0.00000 -0.00000 -0.00001 -0.00001 1.89220 A32 1.88190 -0.00000 0.00001 0.00000 0.00001 1.88192 A33 1.93609 0.00001 -0.00004 0.00003 -0.00001 1.93608 A34 1.91781 -0.00000 0.00001 -0.00002 -0.00001 1.91780 A35 1.93334 -0.00000 0.00002 -0.00002 0.00001 1.93335 A36 1.89228 -0.00000 0.00000 -0.00000 0.00000 1.89228 A37 1.89660 0.00000 -0.00002 0.00001 -0.00001 1.89659 A38 1.88651 0.00000 0.00002 -0.00001 0.00001 1.88652 A39 1.97979 0.00000 0.00001 0.00000 0.00001 1.97980 A40 2.13691 0.00001 0.00009 0.00000 0.00009 2.13699 A41 2.16621 -0.00001 -0.00010 -0.00000 -0.00010 2.16611 A42 1.93150 -0.00000 -0.00002 -0.00000 -0.00002 1.93149 A43 2.09927 0.00000 -0.00002 0.00001 -0.00001 2.09926 A44 2.25230 0.00000 0.00004 -0.00001 0.00003 2.25233 A45 1.98699 0.00000 0.00000 0.00001 0.00001 1.98700 A46 2.09013 0.00000 -0.00002 0.00002 -0.00000 2.09013 A47 2.20597 -0.00001 0.00002 -0.00003 -0.00001 2.20597 A48 2.11560 -0.00000 0.00001 -0.00001 -0.00000 2.11560 A49 2.09837 -0.00000 0.00000 0.00000 0.00000 2.09837 A50 2.06921 0.00000 -0.00001 0.00001 -0.00000 2.06921 A51 2.11160 -0.00000 0.00001 -0.00001 0.00000 2.11160 A52 2.10065 -0.00000 0.00002 -0.00001 0.00000 2.10066 A53 2.07088 0.00000 -0.00002 0.00002 -0.00001 2.07088 A54 2.09223 -0.00000 0.00001 -0.00001 0.00000 2.09224 A55 2.09684 -0.00000 0.00000 -0.00000 0.00000 2.09684 A56 2.09410 0.00000 -0.00001 0.00001 -0.00001 2.09409 A57 2.09602 -0.00000 0.00000 -0.00000 -0.00000 2.09602 A58 2.09737 -0.00000 0.00002 -0.00001 0.00001 2.09738 A59 2.08979 0.00001 -0.00002 0.00001 -0.00001 2.08978 A60 2.09229 -0.00000 0.00001 -0.00001 0.00001 2.09230 A61 2.09392 0.00000 -0.00001 0.00000 -0.00000 2.09392 A62 2.09697 0.00000 -0.00001 0.00000 -0.00000 2.09697 A63 2.11124 -0.00000 0.00000 -0.00000 -0.00000 2.11124 A64 2.08561 -0.00000 0.00001 -0.00001 0.00000 2.08562 A65 2.08631 0.00000 -0.00002 0.00001 -0.00000 2.08631 A66 2.10083 -0.00001 0.00002 -0.00002 -0.00001 2.10082 A67 2.14910 0.00001 -0.00002 0.00002 -0.00000 2.14910 A68 2.03322 0.00000 0.00001 0.00000 0.00001 2.03323 A69 2.09277 0.00001 -0.00003 0.00002 -0.00001 2.09276 A70 2.09093 -0.00000 -0.00001 -0.00000 -0.00001 2.09092 A71 2.09948 -0.00000 0.00004 -0.00002 0.00002 2.09950 A72 2.06410 0.00000 -0.00002 0.00001 -0.00001 2.06409 A73 2.07132 0.00001 -0.00002 0.00002 -0.00000 2.07131 A74 2.14777 -0.00001 0.00004 -0.00003 0.00001 2.14778 A75 2.05485 0.00000 -0.00001 0.00001 0.00000 2.05485 A76 2.10833 -0.00000 0.00000 -0.00001 -0.00001 2.10833 A77 2.12001 -0.00000 0.00001 -0.00000 0.00001 2.12001 A78 2.08073 0.00000 -0.00001 0.00000 -0.00000 2.08073 A79 2.11670 -0.00000 0.00001 -0.00001 0.00000 2.11670 A80 2.08576 0.00000 -0.00000 0.00001 0.00000 2.08576 A81 2.08219 0.00001 -0.00002 0.00002 -0.00000 2.08219 A82 2.04396 -0.00000 0.00001 -0.00001 0.00000 2.04397 A83 2.15703 -0.00000 0.00000 -0.00001 -0.00000 2.15703 A84 3.14145 -0.00001 0.00006 -0.00005 0.00000 3.14145 A85 3.14175 0.00001 -0.00010 0.00024 0.00015 3.14190 D1 -0.00103 -0.00000 0.00002 -0.00002 0.00000 -0.00103 D2 3.11609 0.00000 0.00002 0.00005 0.00006 3.11615 D3 0.00591 -0.00000 -0.00002 -0.00001 -0.00003 0.00588 D4 -3.12122 -0.00000 -0.00002 0.00002 -0.00000 -3.12123 D5 1.32516 0.00001 0.00034 0.00010 0.00044 1.32560 D6 -0.76622 0.00000 0.00033 0.00007 0.00040 -0.76582 D7 -2.86983 0.00000 0.00035 0.00009 0.00043 -2.86940 D8 -0.00437 0.00002 -0.00011 0.00053 0.00041 -0.00395 D9 -3.13759 0.00001 -0.00000 0.00032 0.00032 -3.13727 D10 0.00425 -0.00001 0.00009 -0.00041 -0.00032 0.00393 D11 -3.12643 -0.00000 -0.00002 -0.00018 -0.00020 -3.12663 D12 3.13660 -0.00001 -0.00003 -0.00019 -0.00022 3.13638 D13 0.00591 -0.00000 -0.00014 0.00004 -0.00010 0.00582 D14 -1.61060 0.00000 -0.00073 -0.00003 -0.00076 -1.61136 D15 2.52013 -0.00000 -0.00080 -0.00005 -0.00085 2.51928 D16 0.49174 -0.00000 -0.00081 -0.00006 -0.00087 0.49087 D17 1.54122 -0.00000 -0.00059 -0.00028 -0.00087 1.54035 D18 -0.61123 -0.00001 -0.00066 -0.00029 -0.00096 -0.61219 D19 -2.63963 -0.00001 -0.00067 -0.00031 -0.00098 -2.64061 D20 0.00321 -0.00001 0.00010 -0.00049 -0.00039 0.00282 D21 3.13742 -0.00000 0.00002 -0.00010 -0.00008 3.13734 D22 -0.00077 0.00001 -0.00005 0.00025 0.00020 -0.00057 D23 -3.13484 -0.00000 0.00003 -0.00015 -0.00011 -3.13495 D24 -0.00213 0.00000 -0.00003 0.00011 0.00008 -0.00205 D25 3.12814 -0.00000 0.00009 -0.00013 -0.00005 3.12809 D26 -0.00417 0.00000 -0.00001 0.00003 0.00002 -0.00415 D27 -3.12081 -0.00000 -0.00001 -0.00003 -0.00004 -3.12085 D28 0.00897 -0.00000 -0.00000 -0.00004 -0.00005 0.00892 D29 3.13710 -0.00000 0.00001 -0.00001 -0.00000 3.13710 D30 0.96035 -0.00000 -0.00008 0.00004 -0.00004 0.96032 D31 3.06662 -0.00000 -0.00007 0.00006 -0.00001 3.06661 D32 -1.09208 0.00000 -0.00007 0.00008 0.00001 -1.09207 D33 3.09198 0.00000 -0.00001 0.00007 0.00006 3.09204 D34 -1.08494 0.00000 0.00000 0.00008 0.00009 -1.08485 D35 1.03955 0.00000 0.00000 0.00011 0.00011 1.03966 D36 -1.11269 -0.00000 0.00000 0.00008 0.00008 -1.11261 D37 0.99357 0.00000 0.00001 0.00009 0.00011 0.99368 D38 3.11806 0.00000 0.00001 0.00012 0.00013 3.11819 D39 -1.09361 -0.00000 -0.00000 0.00003 0.00002 -1.09358 D40 1.05359 0.00000 -0.00002 0.00003 0.00001 1.05360 D41 3.10790 0.00000 0.00000 0.00003 0.00003 3.10793 D42 3.08964 -0.00000 0.00004 0.00001 0.00005 3.08969 D43 -1.04634 0.00000 0.00002 0.00002 0.00003 -1.04631 D44 1.00796 0.00000 0.00005 0.00001 0.00006 1.00802 D45 0.97002 -0.00000 0.00001 -0.00002 -0.00001 0.97001 D46 3.11722 -0.00000 -0.00001 -0.00001 -0.00002 3.11720 D47 -1.11166 -0.00000 0.00001 -0.00001 0.00000 -1.11165 D48 -0.01650 -0.00000 0.00015 -0.00007 0.00008 -0.01642 D49 3.13470 -0.00000 0.00012 -0.00007 0.00005 3.13475 D50 2.06437 -0.00000 0.00010 -0.00008 0.00002 2.06439 D51 -1.06761 -0.00000 0.00007 -0.00008 -0.00002 -1.06763 D52 -2.11431 0.00000 0.00013 -0.00005 0.00008 -2.11423 D53 1.03689 0.00000 0.00009 -0.00005 0.00005 1.03694 D54 1.03422 -0.00000 -0.00001 0.00003 0.00002 1.03424 D55 3.12637 -0.00000 -0.00002 0.00004 0.00002 3.12638 D56 -1.07359 -0.00000 0.00002 0.00001 0.00003 -1.07356 D57 -1.12517 0.00000 -0.00004 0.00005 0.00002 -1.12515 D58 0.96698 0.00000 -0.00005 0.00006 0.00001 0.96698 D59 3.05021 0.00000 -0.00001 0.00003 0.00002 3.05023 D60 3.10789 0.00000 -0.00002 0.00004 0.00002 3.10791 D61 -1.08315 0.00000 -0.00004 0.00005 0.00001 -1.08314 D62 1.00008 -0.00000 0.00001 0.00002 0.00003 1.00011 D63 2.32369 -0.00000 -0.00037 -0.00016 -0.00053 2.32316 D64 -0.84504 0.00000 -0.00037 -0.00009 -0.00046 -0.84549 D65 -1.78513 -0.00000 -0.00035 -0.00018 -0.00053 -1.78566 D66 1.32933 -0.00000 -0.00035 -0.00011 -0.00046 1.32887 D67 0.27143 -0.00000 -0.00038 -0.00017 -0.00055 0.27088 D68 -2.89729 -0.00000 -0.00038 -0.00010 -0.00048 -2.89777 D69 -0.00954 0.00000 0.00002 0.00003 0.00005 -0.00950 D70 -3.13662 0.00000 -0.00000 -0.00000 -0.00000 -3.13662 D71 3.11597 0.00000 0.00002 0.00000 0.00002 3.11599 D72 -0.01111 0.00000 0.00000 -0.00003 -0.00003 -0.01113 D73 2.94409 -0.00000 0.00063 -0.00034 0.00028 2.94437 D74 -0.20077 -0.00000 0.00063 -0.00035 0.00028 -0.20049 D75 -0.21280 0.00000 0.00064 -0.00031 0.00033 -0.21247 D76 2.92553 -0.00000 0.00065 -0.00032 0.00033 2.92586 D77 3.13207 -0.00000 0.00002 -0.00002 -0.00000 3.13207 D78 -0.02087 -0.00000 0.00005 -0.00004 0.00000 -0.02087 D79 -0.00632 -0.00000 0.00001 -0.00001 0.00000 -0.00631 D80 3.12393 0.00000 0.00004 -0.00004 0.00001 3.12394 D81 -3.13361 0.00000 -0.00001 0.00002 0.00001 -3.13360 D82 0.00069 0.00000 -0.00001 0.00002 0.00001 0.00070 D83 0.00481 0.00000 -0.00001 0.00001 0.00000 0.00481 D84 3.13911 0.00000 -0.00001 0.00001 0.00000 3.13911 D85 0.00385 0.00000 -0.00001 0.00000 -0.00000 0.00384 D86 3.13910 0.00000 0.00002 -0.00001 0.00001 3.13910 D87 -3.12659 0.00000 -0.00004 0.00003 -0.00001 -3.12660 D88 0.00866 -0.00000 -0.00001 0.00001 -0.00000 0.00866 D89 3.14016 -0.00000 0.00002 -0.00000 0.00002 3.14018 D90 0.00023 -0.00000 0.00000 0.00000 0.00000 0.00023 D91 0.00490 -0.00000 -0.00001 0.00001 0.00001 0.00491 D92 -3.13503 -0.00000 -0.00002 0.00002 -0.00000 -3.13504 D93 3.14154 0.00000 -0.00002 0.00000 -0.00001 3.14153 D94 0.00224 0.00000 -0.00002 0.00001 -0.00002 0.00223 D95 -0.00171 0.00000 -0.00000 -0.00000 -0.00000 -0.00171 D96 -3.14101 0.00000 -0.00001 0.00000 -0.00001 -3.14101 D97 -0.00087 -0.00000 0.00001 -0.00001 -0.00000 -0.00087 D98 -3.13516 -0.00000 0.00000 -0.00001 -0.00000 -3.13516 D99 3.13843 -0.00000 0.00001 -0.00001 0.00000 3.13843 D100 0.00414 -0.00000 0.00001 -0.00001 0.00000 0.00414 D101 -3.13328 0.00000 -0.00003 0.00000 -0.00002 -3.13330 D102 0.01097 0.00000 -0.00006 0.00001 -0.00004 0.01092 D103 -0.00068 0.00000 0.00000 0.00000 0.00001 -0.00067 D104 -3.13962 0.00000 -0.00003 0.00001 -0.00001 -3.13963 D105 -0.00631 -0.00000 0.00003 -0.00003 0.00000 -0.00631 D106 3.13468 -0.00000 0.00002 -0.00000 0.00002 3.13470 D107 -3.13864 -0.00000 -0.00000 -0.00003 -0.00003 -3.13867 D108 0.00236 -0.00000 -0.00001 -0.00000 -0.00001 0.00235 D109 3.14058 -0.00000 -0.00000 0.00001 0.00000 3.14058 D110 -0.00119 -0.00000 0.00001 -0.00000 0.00000 -0.00119 D111 -0.00368 -0.00000 0.00003 -0.00001 0.00002 -0.00366 D112 3.13773 -0.00000 0.00004 -0.00002 0.00002 3.13775 D113 -3.14033 -0.00000 -0.00001 -0.00000 -0.00001 -3.14033 D114 0.00119 -0.00000 0.00001 -0.00001 -0.00000 0.00119 D115 0.00145 0.00000 -0.00002 0.00001 -0.00001 0.00144 D116 -3.14022 -0.00000 -0.00000 -0.00000 -0.00000 -3.14023 D117 0.00018 -0.00000 0.00001 -0.00001 0.00000 0.00019 D118 -3.14091 -0.00000 0.00002 -0.00001 0.00001 -3.14090 D119 -3.14133 0.00000 -0.00000 0.00000 -0.00000 -3.14133 D120 0.00076 -0.00000 0.00000 0.00000 0.00001 0.00077 D121 3.13887 0.00000 -0.00001 0.00003 0.00003 3.13890 D122 -0.00214 0.00000 -0.00000 0.00001 0.00001 -0.00213 D123 -0.00321 0.00000 -0.00002 0.00003 0.00002 -0.00319 D124 3.13897 0.00000 -0.00001 0.00000 -0.00000 3.13896 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.002960 0.001800 NO RMS Displacement 0.000546 0.001200 YES Predicted change in Energy=-3.204728D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.934758 8.080020 6.766955 2 9 0 -1.989909 10.803410 2.725666 3 9 0 2.429718 9.269191 -0.052107 4 8 0 1.111653 8.452648 4.496705 5 7 0 1.109487 11.302620 5.050419 6 7 0 2.129976 11.115479 5.930686 7 7 0 2.617641 12.804746 4.511276 8 7 0 -0.482285 7.376136 6.522750 9 7 0 3.724241 4.026558 11.954928 10 6 0 3.006252 12.035115 5.565576 11 6 0 1.422260 12.315820 4.217379 12 6 0 -0.093924 10.483089 5.100268 13 6 0 -0.037853 9.220587 4.181985 14 6 0 -1.342478 8.367502 4.409413 15 6 0 -1.405078 7.134400 3.484945 16 6 0 -1.453118 7.927201 5.850404 17 6 0 -2.152187 7.347429 8.117460 18 6 0 -0.849861 7.042584 7.815298 19 6 0 2.953706 4.536790 11.258992 20 6 0 0.129090 6.403841 8.712121 21 6 0 -0.125048 6.265256 10.087243 22 6 0 0.794181 5.653672 10.924480 23 6 0 2.002158 5.166424 10.399916 24 6 0 2.270848 5.302439 9.030033 25 6 0 1.342249 5.914974 8.201073 26 6 0 0.089980 9.636872 2.712254 27 6 0 1.212273 9.262122 1.966167 28 6 0 1.322506 9.651568 0.642556 29 6 0 0.361511 10.409048 -0.004075 30 6 0 -0.761620 10.790437 0.725062 31 6 0 -0.871199 10.402582 2.049585 32 1 0 3.948704 12.158323 6.077555 33 1 0 0.764085 12.663796 3.436927 34 1 0 0.925526 7.980701 5.330888 35 1 0 -2.198022 9.007082 4.189089 36 1 0 -2.694869 7.176326 9.033056 37 1 0 -1.043635 6.646243 10.515007 38 1 0 0.585326 5.556257 11.982303 39 1 0 3.200880 4.927626 8.621366 40 1 0 1.552513 6.011557 7.144634 41 1 0 1.988312 8.667515 2.425643 42 1 0 0.484606 10.692171 -1.041234 43 1 0 -1.548652 11.382663 0.276127 44 1 0 -0.945083 11.108957 4.836014 45 1 0 -0.208465 10.169807 6.136294 46 1 0 -0.546613 6.481196 3.647885 47 1 0 -2.314674 6.565295 3.686215 48 1 0 -1.419709 7.436939 2.436781 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.964031 0.000000 3 F 8.757359 5.440860 0.000000 4 O 4.654711 4.275786 4.805802 0.000000 5 N 5.448630 3.906398 5.649214 2.903265 0.000000 6 N 5.963630 5.229053 6.268369 3.191230 1.360621 7 N 7.631531 5.331347 5.775805 4.605320 2.195811 8 N 2.563145 5.332634 7.435871 2.793631 4.485395 9 N 9.364182 12.796739 13.165481 9.057648 10.365822 10 C 7.237519 5.877398 6.288171 4.191188 2.097535 11 C 6.589836 4.019389 5.340921 3.885691 1.348464 12 C 4.077122 3.055503 5.864238 2.437293 1.456817 13 C 4.046606 2.904602 4.900898 1.417796 2.530895 14 C 2.859372 3.031141 5.911655 2.457159 3.877878 15 C 3.742420 3.792118 5.636819 3.015854 5.113492 16 C 1.748907 4.280737 7.191453 2.947312 4.312815 17 C 1.724230 6.406370 9.561843 4.998403 5.974010 18 C 2.553839 6.430231 8.809625 4.104739 5.443483 19 C 8.210170 11.684499 12.272374 8.028427 9.366108 20 C 3.997550 7.725542 9.503411 4.788817 6.194132 21 C 4.712977 8.846771 10.879195 6.129293 7.229710 22 C 6.089102 10.074299 11.671865 7.017930 8.155649 23 C 6.786795 10.325034 11.236561 6.814702 8.189437 24 C 6.319400 9.389343 9.911894 5.640799 7.293027 25 C 5.003689 8.061027 8.974873 4.496143 6.245600 26 C 5.292772 2.384728 3.640227 2.372861 3.046495 27 C 6.453123 3.634058 2.357044 2.658758 3.699569 28 C 7.622488 4.078992 1.361869 4.041823 4.711752 29 C 7.882678 3.624387 2.362004 4.964598 5.187085 30 C 6.969459 2.347612 3.619781 4.816607 4.740473 31 C 5.648553 1.367209 4.074032 3.704368 3.706506 32 H 8.030559 6.952559 6.944578 4.927471 3.138214 33 H 6.766205 3.398737 5.145001 4.356340 2.139032 34 H 4.119945 4.822306 5.735803 0.976339 3.338810 35 H 2.836832 2.326308 6.282708 3.369863 4.117159 36 H 2.451412 7.309984 10.638687 6.057812 6.881919 37 H 4.436210 8.879825 11.428383 6.642916 7.495298 38 H 6.779398 10.947592 12.728500 8.043649 9.019226 39 H 7.143002 9.809607 9.730006 5.814075 7.600403 40 H 4.955479 7.418752 7.948255 3.628334 5.707657 41 H 6.590050 4.525296 2.587683 2.259202 3.821722 42 H 8.915335 4.508341 2.605130 6.006448 6.153971 43 H 7.413473 2.555481 4.516849 5.785800 5.464977 44 H 4.106312 2.374571 6.218340 3.376577 2.074786 45 H 3.492509 3.899664 6.787299 2.716542 2.049241 46 H 4.241235 4.649207 5.506487 2.712372 5.287334 47 H 3.488532 4.357722 6.617806 3.994836 6.002348 48 H 4.632422 3.426618 4.936578 3.418004 5.307677 6 7 8 9 10 6 N 0.000000 7 N 2.259683 0.000000 8 N 4.599688 6.566991 0.000000 9 N 9.438537 11.562401 7.643500 0.000000 10 C 1.321702 1.361947 5.898487 10.270166 0.000000 11 C 2.208416 1.324522 5.774296 11.570680 2.098919 12 C 2.456673 3.617954 3.439104 10.161277 3.498055 13 C 3.368687 4.472838 3.013088 10.077199 4.370637 14 C 4.682263 5.948281 2.487756 10.072251 5.805131 15 C 5.858946 7.027691 3.184061 10.378306 6.914178 16 C 4.796887 6.492672 1.303165 8.904229 6.069766 17 C 6.108772 8.095562 2.309220 7.764455 7.422668 18 C 5.386990 7.492840 1.384576 6.866976 6.697478 19 C 8.505794 10.677252 6.503838 1.156887 9.415021 20 C 5.825757 8.050563 2.472343 5.393737 7.063288 21 C 6.773976 9.021013 3.750637 4.828773 7.971310 22 C 7.520216 9.777118 4.896067 3.506363 8.621711 23 C 7.441882 9.664309 5.107612 2.585136 8.459194 24 C 6.589174 8.764932 4.262209 3.506457 7.607377 25 C 5.728910 7.918976 2.877617 4.830263 6.868105 26 C 4.087318 4.434070 4.467471 11.406600 4.732616 27 C 4.471524 4.582884 5.214491 11.554067 4.885038 28 C 5.546113 5.156248 6.558319 12.859971 5.722973 29 C 6.232809 5.587296 7.246378 13.966456 6.376501 30 C 5.963682 5.460060 6.734142 13.855790 6.259125 31 C 4.957642 4.899216 5.414779 12.644666 5.482880 32 H 2.101634 2.154721 6.534614 10.035911 1.079592 33 H 3.237557 2.147035 6.247806 12.486823 3.154948 34 H 3.411347 5.177492 1.941125 8.206459 4.563197 35 H 5.119576 6.141389 3.324111 10.962987 6.176419 36 H 6.958501 8.963725 3.352176 7.724206 8.254333 37 H 7.145759 9.347561 4.097069 5.627502 8.362917 38 H 8.361397 10.605996 5.853074 3.491922 9.434557 39 H 6.831992 8.904045 4.895415 3.492631 7.739000 40 H 5.277987 7.363185 2.527690 5.638755 6.394531 41 H 4.277607 4.675746 4.955582 10.740540 4.715518 42 H 7.175939 6.312145 8.315337 14.960811 7.198064 43 H 6.751128 6.108748 7.497312 14.775320 7.010785 44 H 3.264099 3.959060 4.122282 11.074381 4.123479 45 H 2.530786 4.191714 2.833535 9.330712 3.760252 46 H 5.818237 7.123568 3.011629 9.657765 6.866323 47 H 6.745127 7.996199 3.472902 10.549185 7.858955 48 H 6.191873 7.029728 4.192566 11.343988 7.107863 11 12 13 14 15 11 C 0.000000 12 C 2.537165 0.000000 13 C 3.422521 1.562146 0.000000 14 C 4.823885 2.551838 1.575285 0.000000 15 C 5.947891 3.942348 2.589854 1.542433 0.000000 16 C 5.494956 2.990431 2.541544 1.510815 2.495243 17 C 7.257562 4.813757 4.844285 3.930113 4.697207 18 C 6.776029 4.447461 4.313238 3.687565 4.366767 19 C 10.603912 9.087157 8.998412 8.946971 9.283448 20 C 7.538334 5.453025 5.337046 4.953258 5.496432 21 C 8.570810 6.531539 6.604064 6.175704 6.781167 22 C 9.474380 7.617968 7.673096 7.374027 7.897847 23 C 9.469630 7.794021 7.698088 7.570972 7.956068 24 C 8.548055 6.919128 6.647221 6.618222 6.900472 25 C 7.539697 5.704845 5.383755 5.253506 5.592555 26 C 3.349199 2.540180 1.532887 2.558043 3.015728 27 C 3.799621 3.608254 2.544482 3.646443 3.699245 28 C 4.459546 4.750673 3.816265 4.789590 4.674936 29 C 4.752015 5.125155 4.369786 5.152705 5.100727 30 C 4.392311 4.436519 3.865046 4.447747 4.625754 31 C 3.690496 3.149174 2.576568 3.151578 3.609196 32 H 3.141334 4.483787 5.302463 6.719347 7.786168 33 H 1.078604 2.873737 3.613019 4.882774 5.939848 34 H 4.503321 2.711902 1.945609 2.478422 3.091189 35 H 4.904588 2.726915 2.170706 1.090670 2.152096 36 H 8.158178 5.759029 5.896747 4.962452 5.696214 37 H 8.825239 6.703934 6.909849 6.350615 7.056254 38 H 10.328901 8.491023 8.640639 8.304709 8.868898 39 H 8.783165 7.356428 6.973307 7.086282 7.243447 40 H 6.951943 5.185054 4.648056 4.627405 4.837504 41 H 4.103762 3.845209 2.737876 3.888381 3.871390 42 H 5.582870 6.172232 5.451654 6.200958 6.059285 43 H 5.023004 5.118378 4.713046 5.120327 5.325867 44 H 2.728285 1.089042 2.194712 2.802764 4.223042 45 H 3.308605 1.088401 2.179324 2.741607 4.204192 46 H 6.184142 4.281295 2.836963 2.184371 1.090957 47 H 6.878615 4.720210 3.532743 2.171665 1.091675 48 H 5.920371 4.258039 2.852484 2.182473 1.091051 16 17 18 19 20 16 C 0.000000 17 C 2.442207 0.000000 18 C 2.237695 1.371235 0.000000 19 C 7.756792 6.621108 5.710092 0.000000 20 C 3.607413 2.539331 1.473305 4.236850 0.000000 21 C 4.740953 3.026621 2.508251 3.720124 1.405259 22 C 5.997127 4.407863 3.781396 2.454155 2.428916 23 C 6.344989 5.217756 4.281850 1.428249 2.808601 24 C 5.555838 4.957622 3.773925 2.453727 2.429256 25 C 4.169985 3.777565 2.495129 3.721164 1.404249 26 C 3.892571 6.283718 5.801267 10.356568 6.815602 27 C 4.896286 7.268015 6.587191 10.569672 7.406143 28 C 6.148106 8.559015 7.935629 11.896659 8.780083 29 C 6.612667 9.036123 8.599018 12.963780 9.595195 30 C 5.911465 8.272577 8.020327 12.801384 9.155801 31 C 4.573004 6.913320 6.673342 11.569382 7.834531 32 H 6.865397 8.032856 7.226117 9.269578 7.392188 33 H 5.759878 7.660012 7.305681 11.490316 8.210841 34 H 2.435305 4.199802 3.194426 7.149577 3.814909 35 H 2.116835 4.264815 4.338915 9.823815 5.714029 36 H 3.497861 1.078005 2.214695 6.620298 2.945245 37 H 4.854591 2.732907 2.735519 4.580617 2.164357 38 H 6.883082 5.063526 4.651114 2.678006 3.408906 39 H 6.191557 5.896160 4.640182 2.677858 3.409303 40 H 3.791904 4.056568 2.698927 4.589796 2.153378 41 H 4.911261 7.161224 6.304285 9.799129 6.935469 42 H 7.674275 10.100577 9.671528 13.974289 10.660398 43 H 6.559108 8.839336 8.727181 13.702574 9.938283 44 H 3.377966 5.135570 5.041884 9.982414 6.190005 45 H 2.580732 3.958395 3.606933 8.244528 4.575076 46 H 2.786355 4.827559 4.215976 8.600111 5.109701 47 H 2.698292 4.502673 4.407132 9.445508 5.590866 48 H 3.448811 5.728407 5.422978 10.264943 6.545683 21 22 23 24 25 21 C 0.000000 22 C 1.385634 0.000000 23 C 2.414581 1.404204 0.000000 24 C 2.790166 2.427517 1.402595 0.000000 25 C 2.415221 2.790270 2.414688 1.387325 0.000000 26 C 8.111997 9.154367 9.096234 7.966042 6.748913 27 C 8.759081 9.666803 9.408867 8.166876 7.077735 28 C 10.137289 11.044467 10.760322 9.495475 8.431708 29 C 10.919819 11.926195 11.765197 10.551689 9.406540 30 C 10.417913 11.525406 11.526959 10.406081 9.169904 31 C 9.070730 10.202421 10.266526 9.198400 7.929613 32 H 8.209829 8.703687 8.447396 7.650847 7.091004 33 H 9.271384 10.257006 10.306630 9.367109 8.281180 34 H 5.164239 6.059751 5.896977 4.760950 3.560736 35 H 6.826642 8.097168 8.424164 7.558433 6.179859 36 H 2.923241 4.250815 5.288674 5.307523 4.310629 37 H 1.082560 2.128482 3.388211 3.872565 3.403159 38 H 2.144426 1.082636 2.159475 3.409004 3.872895 39 H 3.872964 3.409352 2.158055 1.082799 2.146163 40 H 3.396693 3.871742 3.393124 2.138594 1.081481 41 H 8.302846 9.096121 8.709010 7.417649 6.430355 42 H 11.992175 12.986940 12.795966 11.561587 10.439224 43 H 11.156724 12.316558 12.399233 11.322039 10.052745 44 H 7.190918 8.357906 8.657767 7.851602 6.597951 45 H 5.555400 6.657890 6.935356 6.181584 4.977110 46 H 6.456755 7.445224 7.335856 6.188301 4.961847 47 H 6.771827 7.930228 8.103435 7.153895 5.846361 48 H 7.847201 8.951111 8.959684 7.851578 6.570529 26 27 28 29 30 26 C 0.000000 27 C 1.398794 0.000000 28 C 2.408938 1.384112 0.000000 29 C 2.836975 2.433329 1.383987 0.000000 30 C 2.450483 2.787892 2.376428 1.392308 0.000000 31 C 1.396175 2.376649 2.712212 2.395232 1.384486 32 H 5.707251 5.725343 6.536050 7.274211 7.259989 33 H 3.184625 3.733014 4.146548 4.133576 3.632005 34 H 3.209094 3.611871 4.992980 5.888702 5.652850 35 H 2.795108 4.078791 5.038589 5.108752 4.152480 36 H 7.332271 8.340097 9.626350 10.072819 9.264017 37 H 8.432787 9.220337 10.587535 11.259850 10.634703 38 H 10.140543 10.698106 12.079109 12.933404 12.487449 39 H 8.171432 8.187434 9.460725 10.606896 10.603092 40 H 5.909983 6.123598 7.455173 8.477055 8.330895 41 H 2.150689 1.080237 2.142676 3.403373 3.867932 42 H 3.918935 3.408665 2.149437 1.082132 2.163917 43 H 3.415789 3.869836 3.372611 2.162212 1.082448 44 H 2.783657 4.037450 4.985081 5.061968 4.127352 45 H 3.478094 4.498038 5.726570 6.171405 5.474723 46 H 3.352454 3.695321 4.751512 5.439625 5.211399 47 H 4.020640 4.761385 5.658447 5.962772 5.388157 48 H 2.682304 3.237298 3.955195 4.238391 3.822174 31 32 33 34 35 31 C 0.000000 32 H 6.522165 0.000000 33 H 3.116402 4.167758 0.000000 34 H 4.456532 5.210532 5.054159 0.000000 35 H 2.878429 7.160926 4.765646 3.480476 0.000000 36 H 7.905906 8.814325 8.566991 5.240260 5.202166 37 H 9.263000 8.660107 9.464566 5.703811 6.850066 38 H 11.147521 9.474473 11.116317 7.087664 8.966014 39 H 9.473398 7.701506 9.626250 5.032469 8.089201 40 H 7.149475 6.683048 7.656434 2.749602 5.636925 41 H 3.365810 5.418980 4.300196 3.168860 4.555265 42 H 3.387511 8.051505 4.900953 6.939050 6.114924 43 H 2.136505 8.029890 4.120766 6.576132 4.623455 44 H 2.875519 5.156719 2.701152 3.678324 2.531055 45 H 4.146636 4.608655 3.801633 2.593607 3.016930 46 H 4.247021 7.638124 6.323525 2.692250 3.065968 47 H 4.414402 8.731001 6.836126 3.899644 2.495760 48 H 3.040694 8.022878 5.752329 3.764527 2.478247 36 37 38 39 40 36 H 0.000000 37 H 2.281170 0.000000 38 H 4.699187 2.448376 0.000000 39 H 6.323448 4.955344 4.304904 0.000000 40 H 4.791980 4.301421 4.954371 2.464297 0.000000 41 H 8.234909 8.872206 10.147810 7.337852 5.432578 42 H 11.133801 12.339034 14.000010 11.574712 9.489837 43 H 9.782171 11.292624 13.248978 11.570158 9.254317 44 H 6.011863 7.223329 9.178457 8.350255 6.127903 45 H 4.851222 5.682089 7.489377 6.729017 4.626968 46 H 5.839373 6.887063 8.461639 6.418161 4.105380 47 H 5.395055 6.946545 8.846086 7.580172 5.217511 48 H 6.723451 8.125538 9.933485 8.117610 5.747147 41 42 43 44 45 41 H 0.000000 42 H 4.287144 0.000000 43 H 4.950006 2.519198 0.000000 44 H 4.513904 6.062983 4.607795 0.000000 45 H 4.566359 7.229807 6.132591 1.765032 0.000000 46 H 3.563665 6.386201 6.033010 4.794434 4.462328 47 H 4.952177 6.871379 5.951682 4.882897 4.840611 48 H 3.623403 5.130257 4.500421 4.411950 4.756267 46 47 48 46 H 0.000000 47 H 1.770475 0.000000 48 H 1.772714 1.766865 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2256713 0.0705498 0.0648326 Standard basis: 6-311++G(d,p) (5D, 7F) 809 basis functions, 1283 primitive gaussians, 840 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3100.6980557993 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.00D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.26D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-94581.chk" B after Tr= -0.000889 0.000202 -0.000135 Rot= 1.000000 -0.000005 -0.000011 0.000020 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41314563. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2792. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2484 621. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2792. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 3174 1525. Error on total polarization charges = 0.02240 SCF Done: E(RB3LYP) = -1795.82722668 A.U. after 8 cycles NFock= 8 Conv=0.65D-08 -V/T= 2.0034 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000002610 0.000002965 0.000003846 2 9 -0.000003574 0.000004162 0.000000771 3 9 -0.000020067 0.000005801 0.000012765 4 8 -0.000005289 0.000002036 0.000006906 5 7 0.000019867 -0.000005138 -0.000004450 6 7 -0.000010670 0.000012928 0.000018724 7 7 -0.000007006 0.000012834 -0.000011262 8 7 0.000006840 -0.000000302 0.000008671 9 7 0.000012523 -0.000015428 0.000013224 10 6 -0.000002694 -0.000031300 -0.000004864 11 6 0.000021935 0.000022429 -0.000001710 12 6 -0.000006787 -0.000004048 -0.000000516 13 6 0.000023419 0.000008986 -0.000004420 14 6 -0.000037002 -0.000014818 0.000002075 15 6 0.000013009 0.000004334 -0.000001828 16 6 0.000005957 0.000008701 -0.000007827 17 6 -0.000000923 -0.000000280 -0.000000235 18 6 -0.000000613 0.000004912 -0.000010481 19 6 -0.000014213 0.000016407 -0.000024466 20 6 -0.000004789 -0.000002039 0.000005465 21 6 -0.000003638 0.000004405 0.000003622 22 6 0.000002582 -0.000005774 0.000011528 23 6 -0.000003603 -0.000004046 0.000002760 24 6 0.000011894 -0.000007193 -0.000005289 25 6 0.000005298 -0.000003930 -0.000003967 26 6 -0.000011373 0.000003871 0.000001701 27 6 -0.000013899 0.000009535 0.000001327 28 6 0.000040935 -0.000016235 -0.000017353 29 6 -0.000023890 0.000008004 0.000011618 30 6 0.000003688 0.000002398 -0.000010661 31 6 0.000010877 -0.000011340 0.000011227 32 1 0.000000327 -0.000001715 -0.000002793 33 1 -0.000002839 -0.000004434 0.000006227 34 1 0.000000016 -0.000003107 -0.000004900 35 1 0.000001613 -0.000006507 0.000002546 36 1 0.000002107 0.000001225 0.000001365 37 1 0.000002478 -0.000001057 -0.000002306 38 1 -0.000000490 0.000000080 -0.000002995 39 1 -0.000002865 -0.000001566 -0.000002350 40 1 -0.000002380 0.000000755 -0.000000886 41 1 0.000001945 -0.000003888 -0.000002718 42 1 -0.000001078 0.000001954 -0.000002405 43 1 0.000002238 0.000001695 0.000000366 44 1 0.000003249 -0.000002462 0.000005454 45 1 0.000002689 0.000000472 -0.000004140 46 1 -0.000006077 -0.000001448 -0.000001574 47 1 -0.000003117 0.000003726 0.000001388 48 1 -0.000004002 0.000003438 0.000002818 ------------------------------------------------------------------- Cartesian Forces: Max 0.000040935 RMS 0.000009751 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000023387 RMS 0.000004806 Search for a local minimum. Step number 18 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update 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= -2.06D-08 DEPred=-3.20D-08 R= 6.43D-01 Trust test= 6.43D-01 RLast= 2.83D-03 DXMaxT set to 4.24D-01 ITU= 0 0 0 0 0 1 1 1 1 1 0 1 0 1 0 -1 1 0 Eigenvalues --- 0.00124 0.00159 0.00232 0.00334 0.00370 Eigenvalues --- 0.00737 0.00844 0.01242 0.01521 0.01596 Eigenvalues --- 0.01761 0.01834 0.01891 0.02038 0.02055 Eigenvalues --- 0.02113 0.02121 0.02146 0.02158 0.02160 Eigenvalues --- 0.02163 0.02188 0.02194 0.02204 0.02228 Eigenvalues --- 0.02236 0.02258 0.02273 0.02285 0.02359 Eigenvalues --- 0.02417 0.02458 0.02510 0.02718 0.03665 Eigenvalues --- 0.04341 0.04477 0.04694 0.05062 0.05301 Eigenvalues --- 0.05449 0.05485 0.05623 0.05967 0.06161 Eigenvalues --- 0.06995 0.08135 0.08591 0.09716 0.12842 Eigenvalues --- 0.15615 0.15922 0.15944 0.15998 0.16000 Eigenvalues --- 0.16000 0.16001 0.16001 0.16006 0.16007 Eigenvalues --- 0.16029 0.16100 0.16237 0.16894 0.17699 Eigenvalues --- 0.18210 0.19468 0.21386 0.22037 0.22189 Eigenvalues --- 0.22421 0.22954 0.23202 0.23376 0.23593 Eigenvalues --- 0.24078 0.24414 0.24705 0.24878 0.24967 Eigenvalues --- 0.25043 0.25175 0.25240 0.25443 0.25847 Eigenvalues --- 0.27125 0.27468 0.28249 0.28435 0.29316 Eigenvalues --- 0.30253 0.32163 0.34222 0.34600 0.34712 Eigenvalues --- 0.34799 0.34831 0.35049 0.35210 0.35532 Eigenvalues --- 0.35636 0.35647 0.35678 0.35702 0.35782 Eigenvalues --- 0.35797 0.36006 0.36140 0.36244 0.37033 Eigenvalues --- 0.37342 0.38058 0.41245 0.41465 0.42172 Eigenvalues --- 0.42443 0.42906 0.43981 0.45196 0.45949 Eigenvalues --- 0.46286 0.46417 0.46679 0.46717 0.47152 Eigenvalues --- 0.48046 0.48288 0.48654 0.49246 0.50673 Eigenvalues --- 0.51433 0.52612 0.53473 0.54249 0.59264 Eigenvalues --- 0.63581 0.66173 1.31959 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-1.62422046D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.31450 -0.31857 -0.06198 0.06604 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00041780 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30496 0.00000 -0.00002 0.00000 -0.00001 3.30494 R2 3.25832 -0.00000 0.00000 0.00000 0.00001 3.25833 R3 2.58365 0.00000 0.00000 0.00000 0.00001 2.58366 R4 2.57356 -0.00002 -0.00001 -0.00003 -0.00004 2.57352 R5 2.67925 -0.00000 -0.00000 -0.00001 -0.00002 2.67923 R6 1.84501 -0.00000 -0.00001 -0.00000 -0.00001 1.84501 R7 2.57120 -0.00001 -0.00000 -0.00001 -0.00001 2.57119 R8 2.54823 0.00001 0.00000 0.00001 0.00002 2.54824 R9 2.75298 0.00001 -0.00000 0.00002 0.00001 2.75300 R10 2.49765 -0.00001 0.00000 -0.00001 -0.00000 2.49765 R11 2.57371 0.00001 -0.00000 0.00001 0.00001 2.57372 R12 2.50298 -0.00001 -0.00000 -0.00001 -0.00001 2.50297 R13 2.46263 0.00001 0.00001 0.00001 0.00002 2.46264 R14 2.61647 -0.00000 -0.00001 -0.00001 -0.00001 2.61646 R15 2.18620 0.00002 0.00000 0.00001 0.00001 2.18621 R16 2.04013 -0.00000 -0.00000 -0.00000 -0.00000 2.04013 R17 2.03827 -0.00000 -0.00000 -0.00000 -0.00000 2.03826 R18 2.95203 0.00000 -0.00000 0.00001 0.00001 2.95204 R19 2.05799 -0.00000 -0.00000 -0.00001 -0.00001 2.05798 R20 2.05678 -0.00000 -0.00000 -0.00001 -0.00001 2.05677 R21 2.97686 0.00002 0.00001 0.00004 0.00006 2.97691 R22 2.89674 -0.00000 0.00000 -0.00001 -0.00001 2.89673 R23 2.91478 -0.00000 -0.00000 -0.00001 -0.00001 2.91477 R24 2.85503 -0.00001 -0.00000 -0.00001 -0.00001 2.85502 R25 2.06107 -0.00001 -0.00000 -0.00001 -0.00001 2.06106 R26 2.06161 -0.00000 -0.00000 -0.00000 -0.00001 2.06160 R27 2.06297 0.00000 -0.00000 0.00000 0.00000 2.06297 R28 2.06179 -0.00000 -0.00000 -0.00000 -0.00000 2.06179 R29 2.59126 -0.00000 0.00000 -0.00000 -0.00000 2.59126 R30 2.03713 -0.00000 -0.00000 0.00000 0.00000 2.03714 R31 2.78414 0.00001 0.00000 0.00001 0.00001 2.78415 R32 2.69900 -0.00001 -0.00000 -0.00001 -0.00001 2.69899 R33 2.65555 0.00000 0.00000 -0.00000 0.00000 2.65555 R34 2.65365 0.00001 0.00000 0.00001 0.00001 2.65366 R35 2.61847 0.00000 -0.00000 0.00001 0.00001 2.61848 R36 2.04574 -0.00000 0.00000 -0.00000 -0.00000 2.04574 R37 2.65356 0.00000 0.00000 0.00000 0.00001 2.65357 R38 2.04589 -0.00000 -0.00000 -0.00000 -0.00000 2.04588 R39 2.65052 0.00001 0.00000 0.00001 0.00001 2.65053 R40 2.62166 0.00000 0.00000 0.00000 0.00000 2.62167 R41 2.04619 -0.00000 -0.00000 -0.00000 -0.00000 2.04619 R42 2.04370 -0.00000 -0.00000 0.00000 0.00000 2.04371 R43 2.64334 0.00000 -0.00000 0.00000 -0.00000 2.64333 R44 2.63839 -0.00001 0.00000 -0.00001 -0.00001 2.63838 R45 2.61559 0.00000 0.00000 0.00000 0.00001 2.61560 R46 2.04135 0.00000 0.00000 0.00001 0.00001 2.04136 R47 2.61536 0.00001 0.00000 0.00001 0.00002 2.61537 R48 2.63108 -0.00001 -0.00000 -0.00001 -0.00001 2.63107 R49 2.04493 0.00000 0.00000 0.00000 0.00001 2.04494 R50 2.61630 0.00001 -0.00000 0.00001 0.00001 2.61631 R51 2.04553 -0.00000 -0.00000 -0.00000 -0.00000 2.04553 A1 1.55964 -0.00000 0.00000 0.00000 0.00001 1.55965 A2 1.87226 0.00000 0.00002 -0.00001 0.00001 1.87226 A3 1.90610 0.00000 0.00000 0.00000 0.00000 1.90610 A4 2.11770 -0.00001 -0.00001 -0.00003 -0.00005 2.11765 A5 2.25935 0.00001 0.00001 0.00003 0.00004 2.25940 A6 1.79552 -0.00001 0.00000 -0.00000 -0.00000 1.79552 A7 1.79331 -0.00001 0.00000 -0.00001 -0.00001 1.79331 A8 1.96680 -0.00000 -0.00001 -0.00000 -0.00001 1.96679 A9 2.00189 0.00001 -0.00000 0.00001 0.00001 2.00189 A10 2.12607 -0.00000 -0.00000 0.00000 -0.00000 2.12607 A11 2.15521 -0.00001 0.00001 -0.00001 -0.00000 2.15520 A12 1.92796 0.00000 -0.00000 0.00000 0.00000 1.92796 A13 2.15062 -0.00001 -0.00001 -0.00003 -0.00004 2.15058 A14 2.20456 0.00001 0.00001 0.00003 0.00004 2.20459 A15 1.98764 0.00001 -0.00001 0.00001 -0.00000 1.98764 A16 1.89022 0.00000 0.00002 0.00003 0.00004 1.89026 A17 1.85608 -0.00000 -0.00000 -0.00004 -0.00004 1.85604 A18 1.92824 -0.00000 0.00001 0.00002 0.00003 1.92826 A19 1.90784 -0.00000 -0.00001 -0.00002 -0.00002 1.90782 A20 1.89035 0.00000 0.00000 -0.00001 -0.00001 1.89034 A21 1.91385 -0.00000 -0.00001 0.00000 -0.00001 1.91384 A22 1.92420 -0.00000 0.00000 -0.00003 -0.00003 1.92418 A23 1.86744 0.00000 -0.00000 -0.00001 -0.00001 1.86743 A24 1.89977 0.00000 0.00001 0.00001 0.00002 1.89980 A25 1.92531 0.00000 -0.00000 0.00002 0.00002 1.92532 A26 1.93324 0.00000 -0.00001 0.00001 -0.00000 1.93324 A27 1.96061 -0.00000 -0.00001 -0.00002 -0.00002 1.96059 A28 1.93497 -0.00001 -0.00001 -0.00004 -0.00005 1.93492 A29 1.87854 0.00001 0.00001 0.00002 0.00003 1.87858 A30 1.91314 0.00001 0.00001 0.00003 0.00004 1.91318 A31 1.89220 -0.00000 -0.00001 -0.00001 -0.00001 1.89218 A32 1.88192 -0.00000 0.00000 0.00001 0.00001 1.88193 A33 1.93608 0.00001 0.00001 0.00003 0.00004 1.93612 A34 1.91780 -0.00000 -0.00001 -0.00002 -0.00003 1.91777 A35 1.93335 -0.00000 -0.00000 -0.00001 -0.00002 1.93333 A36 1.89228 -0.00000 0.00000 -0.00000 -0.00000 1.89228 A37 1.89659 0.00000 0.00000 0.00001 0.00001 1.89661 A38 1.88652 0.00000 0.00000 -0.00001 -0.00001 1.88651 A39 1.97980 0.00000 0.00000 -0.00000 0.00000 1.97980 A40 2.13699 -0.00000 0.00002 0.00000 0.00002 2.13702 A41 2.16611 0.00000 -0.00003 0.00000 -0.00002 2.16609 A42 1.93149 0.00000 -0.00001 -0.00001 -0.00001 1.93147 A43 2.09926 0.00000 0.00000 0.00002 0.00002 2.09927 A44 2.25233 -0.00000 0.00000 -0.00001 -0.00000 2.25233 A45 1.98700 0.00000 0.00001 0.00001 0.00002 1.98702 A46 2.09013 0.00000 0.00000 0.00001 0.00001 2.09013 A47 2.20597 -0.00000 -0.00001 -0.00002 -0.00002 2.20594 A48 2.11560 0.00000 -0.00000 -0.00000 -0.00000 2.11560 A49 2.09837 -0.00000 -0.00000 -0.00001 -0.00001 2.09836 A50 2.06921 0.00000 0.00000 0.00001 0.00002 2.06922 A51 2.11160 -0.00000 -0.00000 -0.00001 -0.00001 2.11159 A52 2.10066 -0.00000 -0.00000 -0.00001 -0.00001 2.10064 A53 2.07088 0.00000 0.00000 0.00002 0.00002 2.07090 A54 2.09224 -0.00000 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-0.00001 -0.00001 -0.00088 D98 -3.13516 -0.00000 -0.00000 -0.00001 -0.00001 -3.13517 D99 3.13843 -0.00000 -0.00000 -0.00001 -0.00002 3.13842 D100 0.00414 -0.00000 -0.00000 -0.00001 -0.00002 0.00412 D101 -3.13330 0.00000 -0.00000 0.00001 0.00001 -3.13329 D102 0.01092 0.00000 0.00000 0.00002 0.00003 0.01095 D103 -0.00067 0.00000 0.00000 0.00001 0.00001 -0.00066 D104 -3.13963 0.00000 0.00000 0.00002 0.00002 -3.13961 D105 -0.00631 0.00000 -0.00001 0.00001 0.00000 -0.00631 D106 3.13470 -0.00000 -0.00000 -0.00002 -0.00002 3.13469 D107 -3.13867 0.00000 -0.00001 0.00002 0.00000 -3.13867 D108 0.00235 -0.00000 -0.00000 -0.00001 -0.00002 0.00233 D109 3.14058 -0.00000 0.00000 -0.00001 -0.00001 3.14058 D110 -0.00119 -0.00000 0.00000 -0.00000 -0.00000 -0.00119 D111 -0.00366 -0.00000 0.00000 -0.00002 -0.00002 -0.00368 D112 3.13775 -0.00000 -0.00000 -0.00001 -0.00002 3.13774 D113 -3.14033 0.00000 -0.00000 0.00000 -0.00000 -3.14033 D114 0.00119 -0.00000 -0.00000 -0.00000 -0.00001 0.00118 D115 0.00144 0.00000 -0.00000 -0.00000 -0.00000 0.00144 D116 -3.14023 -0.00000 -0.00000 -0.00001 -0.00001 -3.14024 D117 0.00019 -0.00000 -0.00000 -0.00000 -0.00000 0.00019 D118 -3.14090 -0.00000 0.00000 -0.00001 -0.00001 -3.14091 D119 -3.14133 0.00000 -0.00000 0.00001 0.00001 -3.14133 D120 0.00077 -0.00000 0.00000 -0.00001 -0.00001 0.00076 D121 3.13890 -0.00000 0.00001 -0.00002 -0.00001 3.13889 D122 -0.00213 0.00000 0.00000 0.00001 0.00001 -0.00212 D123 -0.00319 0.00000 0.00001 -0.00001 0.00000 -0.00319 D124 3.13896 0.00000 0.00000 0.00002 0.00002 3.13899 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.002288 0.001800 NO RMS Displacement 0.000418 0.001200 YES Predicted change in Energy=-1.295382D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.934675 8.080148 6.766998 2 9 0 -1.990031 10.803342 2.725472 3 9 0 2.429846 9.269256 -0.051981 4 8 0 1.111597 8.452818 4.496742 5 7 0 1.109276 11.302681 5.050575 6 7 0 2.129424 11.115723 5.931268 7 7 0 2.617653 12.804667 4.511654 8 7 0 -0.482257 7.376109 6.522667 9 7 0 3.724206 4.026293 11.954748 10 6 0 3.005922 12.035150 5.566173 11 6 0 1.422349 12.315742 4.217466 12 6 0 -0.094162 10.483163 5.100224 13 6 0 -0.037952 9.220651 4.181955 14 6 0 -1.342517 8.367408 4.409338 15 6 0 -1.404899 7.134292 3.484883 16 6 0 -1.453124 7.927165 5.850343 17 6 0 -2.152044 7.347627 8.117509 18 6 0 -0.849767 7.042670 7.815255 19 6 0 2.953749 4.536663 11.258818 20 6 0 0.129189 6.403896 8.712058 21 6 0 -0.124637 6.265920 10.087299 22 6 0 0.794575 5.654267 10.924509 23 6 0 2.002218 5.166360 10.399779 24 6 0 2.270611 5.301784 9.029775 25 6 0 1.342028 5.914392 8.200849 26 6 0 0.089921 9.636900 2.712221 27 6 0 1.212271 9.262185 1.966206 28 6 0 1.322587 9.651593 0.642588 29 6 0 0.361577 10.409016 -0.004106 30 6 0 -0.761612 10.790367 0.724949 31 6 0 -0.871257 10.402535 2.049477 32 1 0 3.948210 12.158413 6.078436 33 1 0 0.764411 12.663584 3.436759 34 1 0 0.925399 7.980712 5.330815 35 1 0 -2.198139 9.006854 4.188953 36 1 0 -2.694663 7.176596 9.033156 37 1 0 -1.042954 6.647454 10.515156 38 1 0 0.585970 5.557325 11.982424 39 1 0 3.200386 4.926460 8.620993 40 1 0 1.552032 6.010542 7.144318 41 1 0 1.988309 8.667612 2.425738 42 1 0 0.484722 10.692130 -1.041264 43 1 0 -1.548633 11.382553 0.275946 44 1 0 -0.945300 11.109020 4.835893 45 1 0 -0.208814 10.169863 6.136228 46 1 0 -0.546412 6.481141 3.647903 47 1 0 -2.314479 6.565132 3.686071 48 1 0 -1.419465 7.436835 2.436720 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.964078 0.000000 3 F 8.757313 5.440862 0.000000 4 O 4.654596 4.275799 4.805750 0.000000 5 N 5.448336 3.906552 5.649319 2.903180 0.000000 6 N 5.963075 5.229209 6.268889 3.191379 1.360616 7 N 7.631252 5.331651 5.775913 4.605108 2.195814 8 N 2.563148 5.332730 7.435748 2.793572 4.485309 9 N 9.364144 12.796892 13.165317 9.057688 10.365871 10 C 7.237038 5.877625 6.288536 4.191092 2.097527 11 C 6.589691 4.019669 5.340815 3.885453 1.348473 12 C 4.076902 3.055533 5.864248 2.437283 1.456824 13 C 4.046504 2.904629 4.900878 1.417787 2.530905 14 C 2.859379 3.031246 5.911634 2.457155 3.877925 15 C 3.742611 3.792231 5.636732 3.015811 5.113505 16 C 1.748901 4.280828 7.191390 2.947259 4.312728 17 C 1.724233 6.406425 9.561744 4.998275 5.973671 18 C 2.553830 6.430300 8.809481 4.104631 5.443253 19 C 8.210133 11.684615 12.272167 8.028416 9.366075 20 C 3.997542 7.725635 9.503247 4.788747 6.193958 21 C 4.712975 8.846717 10.878898 6.129039 7.229114 22 C 6.089097 10.074285 11.671572 7.017733 8.155165 23 C 6.786764 10.325145 11.236365 6.814679 8.189368 24 C 6.319373 9.389593 9.911836 5.640986 7.293387 25 C 5.003661 8.061279 8.974836 4.496345 6.245964 26 C 5.292719 2.384736 3.640223 2.372843 3.046606 27 C 6.453059 3.634060 2.357036 2.658725 3.699671 28 C 7.622475 4.079016 1.361848 4.041792 4.711894 29 C 7.882687 3.624382 2.362008 4.964562 5.187243 30 C 6.969494 2.347611 3.619779 4.816583 4.740647 31 C 5.648555 1.367213 4.074031 3.704350 3.706665 32 H 8.029973 6.952791 6.945118 4.927430 3.138204 33 H 6.766211 3.399026 5.144555 4.355991 2.139016 34 H 4.119792 4.822322 5.735695 0.976336 3.338835 35 H 2.836826 2.326469 6.282724 3.369872 4.117306 36 H 2.451426 7.310040 10.638587 6.057674 6.881532 37 H 4.436205 8.879614 11.427973 6.642495 7.494323 38 H 6.779398 10.947494 12.728127 8.043357 9.018508 39 H 7.142970 9.809962 9.730061 5.814438 7.601106 40 H 4.955420 7.419121 7.948365 3.628823 5.708461 41 H 6.589948 4.525304 2.587668 2.259163 3.821787 42 H 8.915362 4.508334 2.605141 6.006413 6.154132 43 H 7.413551 2.555483 4.516841 5.785783 5.465157 44 H 4.106196 2.374611 6.218332 3.376574 2.074819 45 H 3.492148 3.899652 6.787308 2.716550 2.049214 46 H 4.241389 4.649337 5.506436 2.712385 5.287347 47 H 3.488843 4.357803 6.617699 3.994814 6.002361 48 H 4.632604 3.426703 4.936456 3.417921 5.307686 6 7 8 9 10 6 N 0.000000 7 N 2.259691 0.000000 8 N 4.599494 6.566800 0.000000 9 N 9.438520 11.562178 7.643501 0.000000 10 C 1.321699 1.361954 5.898214 10.269938 0.000000 11 C 2.208420 1.324517 5.774206 11.570611 2.098914 12 C 2.456645 3.617974 3.439149 10.161477 3.498041 13 C 3.368815 4.472819 3.013084 10.077276 4.370655 14 C 4.682295 5.948335 2.487747 10.072248 5.805129 15 C 5.859013 7.027684 3.184003 10.378150 6.914153 16 C 4.796676 6.492560 1.303175 8.904230 6.069545 17 C 6.108124 8.095152 2.309226 7.764405 7.422048 18 C 5.386535 7.492490 1.384569 6.866962 6.696982 19 C 8.505665 10.676941 6.503823 1.156892 9.414682 20 C 5.825380 8.050200 2.472346 5.393717 7.062804 21 C 6.773033 9.020154 3.750602 4.828757 7.970257 22 C 7.519427 9.776325 4.896045 3.506342 8.620759 23 C 7.441686 9.663980 5.107602 2.585136 8.458809 24 C 6.589580 8.765107 4.262241 3.506463 7.607591 25 C 5.729297 7.919171 2.877660 4.830263 6.868315 26 C 4.087634 4.434200 4.467445 11.406631 4.732832 27 C 4.471967 4.582967 5.214407 11.554019 4.885312 28 C 5.546603 5.156428 6.558248 12.859889 5.723342 29 C 6.233248 5.587585 7.246333 13.966410 6.376901 30 C 5.964035 5.460401 6.734147 13.855816 6.259492 31 C 4.957926 4.899495 5.414795 12.644728 5.483165 32 H 2.101628 2.154723 6.534279 10.035566 1.079590 33 H 3.237547 2.147047 6.247752 12.486766 3.154949 34 H 3.411527 5.177383 1.941018 8.206536 4.563161 35 H 5.119648 6.141610 3.324124 10.963016 6.176533 36 H 6.957748 8.963251 3.352179 7.724117 8.253617 37 H 7.144329 9.346302 4.096985 5.627497 8.361405 38 H 8.360294 10.604909 5.853036 3.491898 9.433274 39 H 6.832902 8.904627 4.895468 3.492651 7.739717 40 H 5.278991 7.363872 2.527757 5.638778 6.395330 41 H 4.278072 4.675718 4.955451 10.740447 4.715737 42 H 7.176398 6.312457 8.315293 14.960748 7.198498 43 H 6.751442 6.109139 7.497351 14.775378 7.011159 44 H 3.264020 3.959165 4.122407 11.074629 4.123491 45 H 2.530617 4.191700 2.833579 9.330985 3.760158 46 H 5.818351 7.123507 3.011536 9.657543 6.866283 47 H 6.745152 7.996206 3.472895 10.549049 7.858915 48 H 6.191987 7.029744 4.192494 11.343809 7.107884 11 12 13 14 15 11 C 0.000000 12 C 2.537206 0.000000 13 C 3.422474 1.562151 0.000000 14 C 4.823965 2.551888 1.575315 0.000000 15 C 5.947893 3.942372 2.589854 1.542428 0.000000 16 C 5.494928 2.990415 2.541522 1.510809 2.495270 17 C 7.257327 4.813572 4.844192 3.930118 4.697336 18 C 6.775832 4.447396 4.313179 3.687548 4.366771 19 C 10.603768 9.087294 8.998445 8.946949 9.283294 20 C 7.538139 5.453040 5.337029 4.953252 5.496386 21 C 8.570207 6.531232 6.603865 6.175656 6.781227 22 C 9.473847 7.617768 7.672954 7.373992 7.897860 23 C 9.469472 7.794131 7.698110 7.570954 7.955940 24 C 8.548302 6.919553 6.647431 6.618247 6.900238 25 C 7.539965 5.705278 5.383977 5.253536 5.592325 26 C 3.349227 2.540198 1.532884 2.558065 3.015716 27 C 3.799542 3.608272 2.544470 3.646431 3.699174 28 C 4.459529 4.750706 3.816268 4.789605 4.674893 29 C 4.752106 5.125171 4.369776 5.152726 5.100716 30 C 4.392509 4.436541 3.865047 4.447797 4.625790 31 C 3.690687 3.149196 2.576570 3.151629 3.609235 32 H 3.141327 4.483763 5.302506 6.719331 7.786147 33 H 1.078601 2.873760 3.612879 4.882846 5.939806 34 H 4.503220 2.712000 1.945604 2.478326 3.090984 35 H 4.904844 2.727017 2.170752 1.090664 2.152076 36 H 8.157909 5.758815 5.896645 4.962462 5.696369 37 H 8.824291 6.703310 6.909472 6.350512 7.056398 38 H 10.328131 8.490650 8.640402 8.304653 8.868967 39 H 8.783732 7.357092 6.973662 7.086334 7.243121 40 H 6.952613 5.185809 4.648488 4.627457 4.837119 41 H 4.103590 3.845229 2.737861 3.888340 3.871268 42 H 5.582966 6.172249 5.451647 6.200983 6.059281 43 H 5.023262 5.118403 4.713055 5.120401 5.325942 44 H 2.728442 1.089038 2.194733 2.802885 4.223140 45 H 3.308646 1.088396 2.179307 2.741583 4.204157 46 H 6.184092 4.281349 2.837015 2.184392 1.090954 47 H 6.878647 4.720234 3.532741 2.171641 1.091676 48 H 5.920363 4.258027 2.852442 2.182454 1.091050 16 17 18 19 20 16 C 0.000000 17 C 2.442212 0.000000 18 C 2.237689 1.371234 0.000000 19 C 7.756780 6.621063 5.710073 0.000000 20 C 3.607419 2.539319 1.473310 4.236825 0.000000 21 C 4.740929 3.026638 2.508254 3.720115 1.405259 22 C 5.997114 4.407866 3.781400 2.454147 2.428914 23 C 6.344982 5.217717 4.281836 1.428243 2.808582 24 C 5.555863 4.957579 3.773924 2.453716 2.429256 25 C 4.170013 3.777519 2.495127 3.721150 1.404254 26 C 3.892556 6.283655 5.801207 10.356556 6.815563 27 C 4.896236 7.267921 6.587080 10.569576 7.406038 28 C 6.148084 8.558959 7.935538 11.896535 8.779982 29 C 6.612662 9.036096 8.598956 12.963693 9.595129 30 C 5.911495 8.272588 8.020315 12.801372 9.155794 31 C 4.573030 6.913313 6.673332 11.569403 7.834538 32 H 6.865121 8.032097 7.225508 9.269109 7.391573 33 H 5.759905 7.659930 7.305579 11.490198 8.210723 34 H 2.435190 4.199657 3.194305 7.149608 3.814853 35 H 2.116835 4.264822 4.338916 9.823825 5.714046 36 H 3.497867 1.078006 2.214691 6.620225 2.945217 37 H 4.854522 2.732953 2.735504 4.580623 2.164347 38 H 6.883056 5.063543 4.651116 2.678010 3.408903 39 H 6.191598 5.896105 4.640183 2.677852 3.409305 40 H 3.791936 4.056486 2.698904 4.589797 2.153374 41 H 4.911175 7.161085 6.304126 9.798985 6.935312 42 H 7.674277 10.100563 9.671471 13.974186 10.660331 43 H 6.559171 8.839392 8.727209 13.702596 9.938314 44 H 3.378045 5.135495 5.041917 9.982606 6.190103 45 H 2.580645 3.958110 3.606840 8.244737 4.575113 46 H 2.786370 4.827653 4.215942 8.599893 5.109606 47 H 2.698359 4.502925 4.407220 9.445391 5.590891 48 H 3.448822 5.728525 5.422966 10.264765 6.545621 21 22 23 24 25 21 C 0.000000 22 C 1.385637 0.000000 23 C 2.414578 1.404207 0.000000 24 C 2.790185 2.427539 1.402600 0.000000 25 C 2.415237 2.790286 2.414683 1.387326 0.000000 26 C 8.111801 9.154211 9.096216 7.966187 6.749065 27 C 8.758828 9.666578 9.408769 8.166937 7.077805 28 C 10.137051 11.044244 10.760204 9.495499 8.431748 29 C 10.919620 11.926012 11.765116 10.551741 9.406605 30 C 10.417771 11.525288 11.526949 10.406203 9.170034 31 C 9.070590 10.202315 10.266544 9.198563 7.929782 32 H 8.208565 8.702514 8.446875 7.651019 7.091165 33 H 9.270933 10.256599 10.306511 9.367314 8.281413 34 H 5.164032 6.059610 5.896991 4.761150 3.560949 35 H 6.826610 8.097153 8.424176 7.558493 6.179920 36 H 2.923282 4.250821 5.288610 5.307436 4.310541 37 H 1.082559 2.128497 3.388218 3.872583 3.403165 38 H 2.144427 1.082634 2.159485 3.409025 3.872909 39 H 3.872981 3.409372 2.158063 1.082797 2.146165 40 H 3.396700 3.871759 3.393130 2.138607 1.081482 41 H 8.302541 9.095843 8.708862 7.417668 6.430382 42 H 11.991979 12.986755 12.795874 11.561620 10.439273 43 H 11.156628 12.316484 12.399257 11.322186 10.052900 44 H 7.190714 8.357795 8.657938 7.852052 6.598406 45 H 5.555072 6.657705 6.935530 6.182100 4.977631 46 H 6.456782 7.445198 7.335666 6.187977 4.961525 47 H 6.772049 7.930377 8.103352 7.153620 5.846087 48 H 7.847227 8.951094 8.959535 7.851336 6.570301 26 27 28 29 30 26 C 0.000000 27 C 1.398792 0.000000 28 C 2.408955 1.384115 0.000000 29 C 2.836969 2.433317 1.383995 0.000000 30 C 2.450479 2.787880 2.376441 1.392301 0.000000 31 C 1.396170 2.376641 2.712232 2.395229 1.384489 32 H 5.707523 5.725725 6.536550 7.274726 7.260427 33 H 3.184448 3.732643 4.146209 4.133389 3.632025 34 H 3.209053 3.611795 4.992903 5.888628 5.652802 35 H 2.795159 4.078810 5.038642 5.108811 4.152572 36 H 7.332205 8.340000 9.626295 10.072798 9.264035 37 H 8.432437 9.219946 10.587173 11.259526 10.634427 38 H 10.140298 10.697796 12.078804 12.933141 12.487251 39 H 8.171709 8.187631 9.460865 10.607054 10.603318 40 H 5.910307 6.123844 7.455361 8.477248 8.331145 41 H 2.150690 1.080241 2.142669 3.403364 3.867924 42 H 3.918932 3.408658 2.149440 1.082135 2.163910 43 H 3.415787 3.869823 3.372618 2.162199 1.082446 44 H 2.783666 4.037451 4.985099 5.061968 4.127365 45 H 3.478090 4.498049 5.726594 6.171405 5.474719 46 H 3.352497 3.695304 4.751509 5.439652 5.211468 47 H 4.020608 4.761302 5.658382 5.962728 5.388159 48 H 2.682245 3.237178 3.955113 4.238350 3.822186 31 32 33 34 35 31 C 0.000000 32 H 6.522490 0.000000 33 H 3.116457 4.167761 0.000000 34 H 4.456499 5.210519 5.053975 0.000000 35 H 2.878524 7.161011 4.765939 3.480418 0.000000 36 H 7.905901 8.813435 8.566907 5.240113 5.202181 37 H 9.262712 8.658341 9.463831 5.703454 6.849968 38 H 11.147331 9.472913 11.115716 7.087447 8.965974 39 H 9.473674 7.702271 9.626699 5.032821 8.089292 40 H 7.149779 6.683868 7.656978 2.750097 5.637007 41 H 3.365805 5.419327 4.299754 3.168766 4.555256 42 H 3.387510 8.052072 4.900771 6.938975 6.114988 43 H 2.136512 8.030326 4.120917 6.576098 4.623573 44 H 2.875537 5.156703 2.701362 3.678420 2.531252 45 H 4.146625 4.608527 3.801702 2.593745 3.016932 46 H 4.247095 7.638097 6.323404 2.692050 3.065968 47 H 4.414407 8.730949 6.836142 3.899470 2.495683 48 H 3.040702 8.022925 5.752243 3.764303 2.478227 36 37 38 39 40 36 H 0.000000 37 H 2.281328 0.000000 38 H 4.699230 2.448397 0.000000 39 H 6.323336 4.955360 4.304924 0.000000 40 H 4.791848 4.301413 4.954386 2.464320 0.000000 41 H 8.234763 8.871768 10.147447 7.338020 5.432804 42 H 11.133796 12.338721 13.999747 11.574843 9.490004 43 H 9.782238 11.292400 13.248827 11.570398 9.254575 44 H 6.011759 7.222821 9.178181 8.350912 6.128619 45 H 4.850906 5.681388 7.489005 6.729783 4.627827 46 H 5.839486 6.887190 8.461676 6.417722 4.104858 47 H 5.395345 6.946939 8.846341 7.579738 5.216987 48 H 6.723602 8.125639 9.933518 8.117280 5.746789 41 42 43 44 45 41 H 0.000000 42 H 4.287138 0.000000 43 H 4.949997 2.519178 0.000000 44 H 4.513909 6.062981 4.607813 0.000000 45 H 4.566382 7.229810 6.132588 1.765021 0.000000 46 H 3.563587 6.386231 6.033106 4.794548 4.462332 47 H 4.952055 6.871342 5.951724 4.882997 4.840577 48 H 3.623238 5.130229 4.500480 4.412006 4.756204 46 47 48 46 H 0.000000 47 H 1.770472 0.000000 48 H 1.772719 1.766860 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2256682 0.0705497 0.0648348 Standard basis: 6-311++G(d,p) (5D, 7F) 809 basis functions, 1283 primitive gaussians, 840 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3100.7000518457 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.00D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.27D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-94581.chk" B after Tr= 0.000194 0.000140 -0.000172 Rot= 1.000000 -0.000006 0.000002 -0.000005 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41336832. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1907. Iteration 1 A*A^-1 deviation from orthogonality is 2.80D-15 for 3032 2560. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1907. Iteration 1 A^-1*A deviation from orthogonality is 2.09D-15 for 2629 2512. Error on total polarization charges = 0.02240 SCF Done: E(RB3LYP) = -1795.82722670 A.U. after 8 cycles NFock= 8 Conv=0.75D-08 -V/T= 2.0034 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000003536 0.000002336 0.000003943 2 9 -0.000000896 0.000000963 0.000002034 3 9 -0.000011608 0.000003091 0.000006299 4 8 -0.000000876 0.000001257 0.000004499 5 7 0.000007464 0.000005691 0.000003777 6 7 0.000005349 -0.000005599 -0.000003123 7 7 0.000001799 0.000000421 -0.000016539 8 7 -0.000002190 -0.000002883 0.000002980 9 7 0.000007626 -0.000007015 0.000005626 10 6 -0.000011900 -0.000007482 0.000014083 11 6 0.000013586 0.000010087 -0.000000538 12 6 -0.000005970 -0.000006008 -0.000000466 13 6 0.000017146 0.000007162 -0.000006621 14 6 -0.000023073 -0.000008532 0.000002098 15 6 0.000005648 0.000003985 -0.000000508 16 6 0.000008797 0.000006629 -0.000003504 17 6 -0.000002010 -0.000000448 -0.000003792 18 6 0.000003417 0.000005453 -0.000002184 19 6 -0.000009036 0.000002863 -0.000013010 20 6 -0.000002345 -0.000000725 0.000002636 21 6 -0.000001935 0.000001885 0.000000264 22 6 0.000003566 -0.000003853 0.000005404 23 6 -0.000001984 -0.000000877 0.000001574 24 6 0.000005999 -0.000004091 -0.000003567 25 6 0.000001809 -0.000002445 -0.000001905 26 6 -0.000011383 0.000005043 0.000002165 27 6 -0.000006077 0.000005543 -0.000002442 28 6 0.000021590 -0.000009264 -0.000006868 29 6 -0.000014141 0.000005141 0.000005271 30 6 0.000002727 0.000001611 -0.000006721 31 6 0.000006571 -0.000004697 0.000008382 32 1 0.000001611 -0.000001473 -0.000002823 33 1 -0.000001419 -0.000001906 0.000003654 34 1 0.000002160 -0.000004107 0.000002741 35 1 0.000000190 -0.000000726 0.000001906 36 1 0.000001689 0.000001059 0.000001194 37 1 0.000002067 -0.000001206 -0.000001165 38 1 0.000000344 -0.000000570 -0.000001970 39 1 -0.000001865 -0.000001818 -0.000001727 40 1 -0.000001644 -0.000000161 -0.000001205 41 1 0.000000072 -0.000001792 -0.000002408 42 1 -0.000001628 0.000001630 -0.000001084 43 1 0.000000745 0.000001768 0.000000728 44 1 0.000001478 -0.000000472 0.000002309 45 1 0.000002057 0.000000752 -0.000001553 46 1 -0.000004079 -0.000000591 -0.000000905 47 1 -0.000002720 0.000002146 0.000000915 48 1 -0.000003190 0.000002224 0.000002147 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023073 RMS 0.000005735 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000013992 RMS 0.000002729 Search for a local minimum. Step number 19 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second 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= -1.88D-08 DEPred=-1.30D-08 R= 1.45D+00 Trust test= 1.45D+00 RLast= 1.52D-03 DXMaxT set to 4.24D-01 ITU= 0 0 0 0 0 0 1 1 1 1 1 0 1 0 1 0 -1 1 0 Eigenvalues --- 0.00131 0.00158 0.00231 0.00321 0.00364 Eigenvalues --- 0.00734 0.00848 0.01247 0.01539 0.01601 Eigenvalues --- 0.01761 0.01843 0.01932 0.02041 0.02056 Eigenvalues --- 0.02113 0.02120 0.02142 0.02158 0.02158 Eigenvalues --- 0.02161 0.02188 0.02193 0.02203 0.02228 Eigenvalues --- 0.02237 0.02256 0.02274 0.02285 0.02357 Eigenvalues --- 0.02451 0.02453 0.02709 0.02762 0.03749 Eigenvalues --- 0.04326 0.04431 0.05027 0.05321 0.05410 Eigenvalues --- 0.05438 0.05568 0.05959 0.06196 0.06237 Eigenvalues --- 0.07228 0.08135 0.08602 0.09728 0.12791 Eigenvalues --- 0.14560 0.15755 0.15936 0.15963 0.15999 Eigenvalues --- 0.16000 0.16000 0.16001 0.16002 0.16007 Eigenvalues --- 0.16015 0.16064 0.16136 0.16913 0.17496 Eigenvalues --- 0.18085 0.19199 0.20732 0.22025 0.22097 Eigenvalues --- 0.22408 0.22774 0.22959 0.23275 0.23635 Eigenvalues --- 0.23984 0.24376 0.24567 0.24723 0.24928 Eigenvalues --- 0.24989 0.25051 0.25308 0.25418 0.25735 Eigenvalues --- 0.27134 0.28145 0.28332 0.28773 0.29308 Eigenvalues --- 0.30334 0.32126 0.34108 0.34580 0.34721 Eigenvalues --- 0.34748 0.34848 0.35074 0.35151 0.35433 Eigenvalues --- 0.35613 0.35646 0.35678 0.35694 0.35712 Eigenvalues --- 0.35789 0.35964 0.36142 0.36245 0.36639 Eigenvalues --- 0.37122 0.37738 0.41015 0.41456 0.41797 Eigenvalues --- 0.42179 0.42828 0.44268 0.45193 0.45792 Eigenvalues --- 0.46299 0.46380 0.46452 0.46705 0.47292 Eigenvalues --- 0.47626 0.48166 0.48824 0.49372 0.50116 Eigenvalues --- 0.51293 0.51455 0.53147 0.54437 0.59264 Eigenvalues --- 0.63776 0.64225 1.30420 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-6.68145325D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.32921 -0.13865 -0.19055 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00022841 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30494 0.00000 -0.00002 0.00002 0.00000 3.30495 R2 3.25833 -0.00000 0.00000 -0.00001 -0.00000 3.25833 R3 2.58366 0.00000 0.00000 0.00000 0.00001 2.58366 R4 2.57352 -0.00001 -0.00001 -0.00003 -0.00004 2.57348 R5 2.67923 0.00000 -0.00000 0.00000 -0.00000 2.67923 R6 1.84501 0.00000 -0.00000 0.00000 0.00000 1.84501 R7 2.57119 -0.00000 -0.00000 -0.00001 -0.00001 2.57118 R8 2.54824 0.00001 0.00000 0.00001 0.00002 2.54826 R9 2.75300 0.00001 0.00000 0.00002 0.00002 2.75302 R10 2.49765 -0.00001 0.00000 -0.00001 -0.00001 2.49764 R11 2.57372 0.00001 -0.00000 0.00002 0.00002 2.57374 R12 2.50297 -0.00001 -0.00000 -0.00001 -0.00001 2.50296 R13 2.46264 0.00000 0.00001 -0.00000 0.00001 2.46265 R14 2.61646 -0.00000 -0.00001 -0.00000 -0.00001 2.61645 R15 2.18621 0.00001 0.00000 0.00001 0.00001 2.18622 R16 2.04013 -0.00000 -0.00000 -0.00000 -0.00000 2.04013 R17 2.03826 -0.00000 -0.00000 -0.00000 -0.00000 2.03826 R18 2.95204 -0.00000 0.00000 -0.00001 -0.00000 2.95203 R19 2.05798 -0.00000 -0.00000 -0.00000 -0.00001 2.05798 R20 2.05677 -0.00000 -0.00000 -0.00001 -0.00001 2.05676 R21 2.97691 0.00001 0.00001 0.00006 0.00007 2.97699 R22 2.89673 -0.00000 0.00000 -0.00001 -0.00001 2.89673 R23 2.91477 -0.00000 -0.00000 -0.00001 -0.00001 2.91475 R24 2.85502 -0.00000 -0.00000 -0.00001 -0.00001 2.85500 R25 2.06106 -0.00000 -0.00000 -0.00001 -0.00001 2.06105 R26 2.06160 -0.00000 -0.00000 -0.00000 -0.00001 2.06160 R27 2.06297 0.00000 -0.00000 0.00000 0.00000 2.06297 R28 2.06179 -0.00000 -0.00000 -0.00000 -0.00000 2.06178 R29 2.59126 0.00000 -0.00000 0.00000 0.00000 2.59126 R30 2.03714 -0.00000 -0.00000 -0.00000 -0.00000 2.03713 R31 2.78415 0.00000 0.00000 0.00001 0.00001 2.78416 R32 2.69899 -0.00000 -0.00000 -0.00001 -0.00001 2.69898 R33 2.65555 0.00000 0.00000 0.00000 0.00000 2.65556 R34 2.65366 0.00000 0.00000 0.00001 0.00001 2.65366 R35 2.61848 0.00000 0.00000 0.00001 0.00001 2.61848 R36 2.04574 -0.00000 0.00000 -0.00001 -0.00001 2.04574 R37 2.65357 0.00000 0.00000 0.00000 0.00000 2.65357 R38 2.04588 -0.00000 -0.00000 -0.00000 -0.00000 2.04588 R39 2.65053 0.00000 0.00000 0.00001 0.00001 2.65054 R40 2.62167 0.00000 0.00000 0.00000 0.00000 2.62167 R41 2.04619 -0.00000 -0.00000 -0.00000 -0.00000 2.04619 R42 2.04371 0.00000 0.00000 0.00000 0.00000 2.04371 R43 2.64333 0.00000 -0.00000 0.00001 0.00000 2.64334 R44 2.63838 -0.00001 0.00000 -0.00002 -0.00002 2.63836 R45 2.61560 -0.00000 0.00000 -0.00000 0.00000 2.61560 R46 2.04136 0.00000 0.00000 0.00000 0.00000 2.04136 R47 2.61537 0.00001 0.00000 0.00002 0.00002 2.61539 R48 2.63107 -0.00001 -0.00000 -0.00002 -0.00002 2.63105 R49 2.04494 0.00000 0.00000 0.00000 0.00001 2.04494 R50 2.61631 0.00000 -0.00000 0.00001 0.00001 2.61632 R51 2.04553 -0.00000 -0.00000 -0.00000 -0.00000 2.04552 A1 1.55965 -0.00000 0.00000 -0.00000 -0.00000 1.55965 A2 1.87226 0.00001 0.00001 0.00003 0.00003 1.87230 A3 1.90610 0.00000 -0.00000 0.00000 0.00000 1.90610 A4 2.11765 -0.00001 -0.00002 -0.00002 -0.00005 2.11761 A5 2.25940 0.00000 0.00002 0.00002 0.00004 2.25944 A6 1.79552 -0.00000 0.00000 -0.00000 -0.00000 1.79551 A7 1.79331 -0.00001 0.00000 -0.00001 -0.00001 1.79330 A8 1.96679 -0.00000 -0.00001 0.00000 -0.00000 1.96679 A9 2.00189 0.00001 -0.00000 0.00001 0.00001 2.00190 A10 2.12607 -0.00000 -0.00000 0.00001 0.00000 2.12607 A11 2.15520 -0.00000 0.00001 -0.00002 -0.00001 2.15519 A12 1.92796 0.00000 -0.00000 0.00000 0.00000 1.92796 A13 2.15058 -0.00000 -0.00001 -0.00004 -0.00004 2.15054 A14 2.20459 0.00000 0.00001 0.00003 0.00004 2.20463 A15 1.98764 0.00000 -0.00001 0.00001 -0.00001 1.98764 A16 1.89026 0.00000 0.00003 0.00001 0.00004 1.89031 A17 1.85604 -0.00000 -0.00002 -0.00001 -0.00004 1.85600 A18 1.92826 0.00000 0.00002 0.00000 0.00002 1.92828 A19 1.90782 -0.00000 -0.00001 -0.00000 -0.00002 1.90780 A20 1.89034 -0.00000 -0.00000 -0.00000 -0.00001 1.89034 A21 1.91384 -0.00000 -0.00001 0.00000 -0.00001 1.91383 A22 1.92418 0.00000 -0.00000 0.00001 0.00000 1.92418 A23 1.86743 0.00000 -0.00001 0.00005 0.00004 1.86747 A24 1.89980 -0.00000 0.00002 -0.00002 -0.00001 1.89979 A25 1.92532 -0.00000 0.00001 -0.00002 -0.00001 1.92531 A26 1.93324 -0.00000 -0.00000 -0.00001 -0.00001 1.93322 A27 1.96059 -0.00000 -0.00001 -0.00001 -0.00001 1.96058 A28 1.93492 -0.00001 -0.00001 -0.00003 -0.00004 1.93488 A29 1.87858 0.00000 0.00001 0.00001 0.00002 1.87860 A30 1.91318 0.00001 0.00001 0.00004 0.00005 1.91323 A31 1.89218 -0.00000 -0.00001 -0.00001 -0.00001 1.89217 A32 1.88193 -0.00000 0.00001 -0.00001 -0.00000 1.88193 A33 1.93612 0.00000 0.00001 0.00003 0.00004 1.93616 A34 1.91777 -0.00000 -0.00001 -0.00001 -0.00002 1.91775 A35 1.93333 -0.00000 -0.00000 -0.00001 -0.00002 1.93331 A36 1.89228 -0.00000 -0.00000 -0.00000 -0.00000 1.89228 A37 1.89661 0.00000 0.00000 0.00001 0.00002 1.89662 A38 1.88651 0.00000 0.00000 -0.00001 -0.00001 1.88650 A39 1.97980 0.00000 0.00000 -0.00000 -0.00000 1.97980 A40 2.13702 -0.00000 0.00002 -0.00002 -0.00000 2.13701 A41 2.16609 0.00000 -0.00003 0.00003 0.00000 2.16609 A42 1.93147 0.00000 -0.00001 0.00001 -0.00000 1.93147 A43 2.09927 -0.00000 0.00000 0.00000 0.00001 2.09928 A44 2.25233 -0.00000 0.00000 -0.00001 -0.00001 2.25232 A45 1.98702 -0.00000 0.00001 -0.00000 0.00001 1.98702 A46 2.09013 0.00000 0.00000 0.00000 0.00000 2.09014 A47 2.20594 -0.00000 -0.00001 -0.00000 -0.00001 2.20593 A48 2.11560 0.00000 -0.00000 0.00001 0.00001 2.11560 A49 2.09836 -0.00000 -0.00000 -0.00001 -0.00001 2.09834 A50 2.06922 0.00000 0.00001 0.00000 0.00001 2.06923 A51 2.11159 -0.00000 -0.00000 -0.00000 -0.00000 2.11159 A52 2.10064 -0.00000 -0.00000 -0.00000 -0.00001 2.10064 A53 2.07090 0.00000 0.00001 0.00000 0.00001 2.07091 A54 2.09222 -0.00000 -0.00000 -0.00001 -0.00001 2.09221 A55 2.09684 -0.00000 -0.00000 -0.00000 -0.00000 2.09683 A56 2.09411 0.00000 0.00000 0.00001 0.00001 2.09412 A57 2.09601 -0.00000 -0.00000 -0.00000 -0.00001 2.09600 A58 2.09737 -0.00000 -0.00000 -0.00001 -0.00001 2.09736 A59 2.08981 0.00000 0.00001 0.00001 0.00002 2.08983 A60 2.09228 -0.00000 -0.00000 -0.00001 -0.00001 2.09227 A61 2.09393 0.00000 0.00000 0.00001 0.00001 2.09394 A62 2.09697 0.00000 0.00000 0.00000 0.00000 2.09698 A63 2.11123 0.00000 -0.00000 0.00000 0.00000 2.11123 A64 2.08560 -0.00000 -0.00000 -0.00001 -0.00001 2.08559 A65 2.08633 0.00000 0.00001 0.00001 0.00001 2.08634 A66 2.10081 0.00000 -0.00000 0.00002 0.00001 2.10082 A67 2.14911 -0.00000 0.00000 -0.00001 -0.00001 2.14910 A68 2.03322 -0.00000 0.00000 -0.00001 -0.00001 2.03322 A69 2.09278 0.00000 0.00000 0.00002 0.00002 2.09280 A70 2.09092 0.00000 -0.00000 0.00000 0.00000 2.09092 A71 2.09948 -0.00000 -0.00000 -0.00002 -0.00003 2.09946 A72 2.06411 0.00000 0.00000 0.00001 0.00001 2.06412 A73 2.07133 0.00000 0.00001 0.00002 0.00002 2.07136 A74 2.14775 -0.00001 -0.00001 -0.00003 -0.00003 2.14771 A75 2.05486 0.00000 0.00001 0.00001 0.00002 2.05488 A76 2.10832 -0.00000 -0.00001 -0.00000 -0.00001 2.10831 A77 2.12001 -0.00000 -0.00000 -0.00001 -0.00001 2.12000 A78 2.08073 0.00000 -0.00000 0.00000 -0.00000 2.08073 A79 2.11669 -0.00000 -0.00000 -0.00001 -0.00001 2.11668 A80 2.08577 0.00000 0.00000 0.00001 0.00001 2.08578 A81 2.08220 -0.00000 0.00000 -0.00000 0.00000 2.08220 A82 2.04396 0.00000 -0.00000 -0.00000 -0.00000 2.04396 A83 2.15703 0.00000 -0.00000 0.00000 0.00000 2.15703 A84 3.14141 -0.00000 -0.00001 -0.00000 -0.00002 3.14139 A85 3.14200 -0.00000 0.00006 -0.00007 -0.00001 3.14200 D1 -0.00104 -0.00000 -0.00000 0.00002 0.00002 -0.00102 D2 3.11622 -0.00000 0.00004 -0.00004 -0.00001 3.11622 D3 0.00587 0.00000 -0.00001 0.00001 0.00000 0.00587 D4 -3.12119 0.00000 0.00001 -0.00001 0.00000 -3.12119 D5 1.32582 -0.00000 0.00016 -0.00005 0.00011 1.32592 D6 -0.76561 0.00000 0.00015 -0.00003 0.00012 -0.76549 D7 -2.86917 0.00000 0.00016 -0.00005 0.00011 -2.86906 D8 -0.00414 0.00000 0.00002 -0.00000 0.00001 -0.00413 D9 -3.13738 0.00000 0.00003 -0.00003 -0.00000 -3.13738 D10 0.00403 0.00000 -0.00003 0.00010 0.00007 0.00411 D11 -3.12654 -0.00000 -0.00001 0.00002 0.00001 -3.12653 D12 3.13638 0.00000 -0.00004 0.00013 0.00009 3.13647 D13 0.00581 0.00000 -0.00002 0.00005 0.00003 0.00584 D14 -1.61167 0.00000 -0.00025 0.00002 -0.00023 -1.61190 D15 2.51891 -0.00000 -0.00029 0.00001 -0.00028 2.51863 D16 0.49050 0.00000 -0.00029 0.00001 -0.00028 0.49022 D17 1.54014 0.00000 -0.00024 -0.00001 -0.00024 1.53990 D18 -0.61247 -0.00000 -0.00027 -0.00002 -0.00030 -0.61276 D19 -2.64088 -0.00000 -0.00027 -0.00002 -0.00029 -2.64117 D20 0.00305 -0.00000 0.00000 -0.00009 -0.00009 0.00296 D21 3.13737 0.00000 -0.00001 0.00004 0.00003 3.13740 D22 -0.00074 0.00001 -0.00002 0.00015 0.00014 -0.00061 D23 -3.13492 -0.00000 -0.00001 0.00002 0.00001 -3.13491 D24 -0.00201 -0.00000 0.00003 -0.00015 -0.00012 -0.00213 D25 3.12814 -0.00000 0.00001 -0.00006 -0.00006 3.12808 D26 -0.00412 -0.00000 0.00001 -0.00005 -0.00004 -0.00415 D27 -3.12090 0.00000 -0.00003 0.00001 -0.00001 -3.12091 D28 0.00888 0.00000 -0.00002 0.00006 0.00004 0.00892 D29 3.13705 -0.00000 -0.00002 -0.00001 -0.00002 3.13703 D30 0.96016 -0.00000 -0.00006 -0.00008 -0.00014 0.96002 D31 3.06643 -0.00000 -0.00006 -0.00008 -0.00015 3.06628 D32 -1.09222 -0.00000 -0.00005 -0.00013 -0.00017 -1.09240 D33 3.09196 0.00000 -0.00002 -0.00006 -0.00007 3.09189 D34 -1.08496 0.00000 -0.00002 -0.00006 -0.00008 -1.08503 D35 1.03958 -0.00000 -0.00000 -0.00010 -0.00011 1.03947 D36 -1.11270 0.00000 -0.00001 -0.00006 -0.00008 -1.11277 D37 0.99357 0.00000 -0.00002 -0.00007 -0.00008 0.99349 D38 3.11811 -0.00000 -0.00000 -0.00011 -0.00011 3.11799 D39 -1.09357 -0.00000 0.00001 -0.00004 -0.00003 -1.09360 D40 1.05362 -0.00000 0.00001 -0.00002 -0.00001 1.05360 D41 3.10796 -0.00000 0.00001 -0.00004 -0.00002 3.10794 D42 3.08972 -0.00000 0.00002 -0.00004 -0.00002 3.08970 D43 -1.04628 0.00000 0.00002 -0.00001 0.00000 -1.04628 D44 1.00806 -0.00000 0.00002 -0.00003 -0.00001 1.00805 D45 0.97000 0.00000 -0.00001 0.00001 0.00001 0.97001 D46 3.11719 0.00000 -0.00001 0.00004 0.00003 3.11722 D47 -1.11166 0.00000 -0.00000 0.00002 0.00002 -1.11164 D48 -0.01640 0.00000 0.00002 -0.00004 -0.00001 -0.01641 D49 3.13477 0.00000 0.00002 -0.00001 0.00000 3.13478 D50 2.06440 -0.00000 0.00001 -0.00002 -0.00001 2.06440 D51 -1.06761 -0.00000 0.00000 0.00001 0.00001 -1.06760 D52 -2.11417 -0.00000 0.00004 -0.00007 -0.00003 -2.11420 D53 1.03700 -0.00000 0.00003 -0.00005 -0.00002 1.03699 D54 1.03431 -0.00000 0.00003 0.00003 0.00005 1.03436 D55 3.12645 -0.00000 0.00003 0.00003 0.00006 3.12651 D56 -1.07352 -0.00000 0.00002 0.00000 0.00002 -1.07351 D57 -1.12504 0.00000 0.00004 0.00004 0.00008 -1.12496 D58 0.96710 0.00000 0.00004 0.00004 0.00008 0.96719 D59 3.05031 0.00000 0.00003 0.00001 0.00004 3.05035 D60 3.10799 0.00000 0.00003 0.00003 0.00006 3.10806 D61 -1.08305 0.00000 0.00003 0.00004 0.00007 -1.08298 D62 1.00016 -0.00000 0.00002 0.00000 0.00003 1.00019 D63 2.32292 -0.00000 -0.00018 0.00002 -0.00016 2.32276 D64 -0.84564 -0.00000 -0.00014 -0.00005 -0.00019 -0.84583 D65 -1.78593 -0.00000 -0.00019 0.00002 -0.00017 -1.78610 D66 1.32869 -0.00000 -0.00015 -0.00005 -0.00020 1.32849 D67 0.27062 0.00000 -0.00019 0.00003 -0.00016 0.27046 D68 -2.89794 -0.00000 -0.00015 -0.00005 -0.00019 -2.89813 D69 -0.00947 -0.00000 0.00002 -0.00004 -0.00002 -0.00949 D70 -3.13658 0.00000 0.00001 0.00003 0.00004 -3.13654 D71 3.11596 -0.00000 -0.00000 -0.00002 -0.00002 3.11594 D72 -0.01115 0.00000 -0.00001 0.00005 0.00004 -0.01111 D73 2.94391 0.00000 -0.00010 0.00007 -0.00003 2.94387 D74 -0.20095 0.00000 -0.00010 0.00006 -0.00004 -0.20100 D75 -0.21294 -0.00000 -0.00009 -0.00001 -0.00010 -0.21304 D76 2.92539 -0.00000 -0.00009 -0.00002 -0.00011 2.92527 D77 3.13203 -0.00000 -0.00001 -0.00000 -0.00002 3.13201 D78 -0.02092 0.00000 -0.00002 0.00001 -0.00000 -0.02092 D79 -0.00635 0.00000 -0.00001 0.00000 -0.00001 -0.00636 D80 3.12389 0.00000 -0.00001 0.00002 0.00001 3.12390 D81 -3.13357 0.00000 0.00001 0.00001 0.00002 -3.13355 D82 0.00073 0.00000 0.00001 0.00001 0.00002 0.00075 D83 0.00484 -0.00000 0.00001 -0.00000 0.00001 0.00485 D84 3.13914 -0.00000 0.00001 0.00000 0.00001 3.13916 D85 0.00386 -0.00000 0.00001 -0.00000 0.00000 0.00386 D86 3.13910 0.00000 0.00000 0.00000 0.00000 3.13910 D87 -3.12657 -0.00000 0.00001 -0.00002 -0.00001 -3.12658 D88 0.00867 -0.00000 0.00000 -0.00002 -0.00001 0.00866 D89 3.14017 -0.00000 0.00000 -0.00001 -0.00001 3.14017 D90 0.00024 -0.00000 0.00000 -0.00000 -0.00000 0.00024 D91 0.00492 -0.00000 0.00001 -0.00001 -0.00000 0.00492 D92 -3.13501 -0.00000 0.00001 -0.00000 0.00000 -3.13501 D93 3.14153 0.00000 -0.00000 0.00001 0.00001 3.14154 D94 0.00223 0.00000 -0.00000 0.00001 0.00001 0.00224 D95 -0.00172 0.00000 -0.00000 0.00000 0.00000 -0.00171 D96 -3.14102 0.00000 -0.00000 0.00001 0.00000 -3.14101 D97 -0.00088 -0.00000 -0.00000 -0.00000 -0.00001 -0.00088 D98 -3.13517 -0.00000 -0.00000 -0.00001 -0.00001 -3.13518 D99 3.13842 -0.00000 -0.00000 -0.00000 -0.00001 3.13841 D100 0.00412 -0.00000 -0.00000 -0.00001 -0.00001 0.00411 D101 -3.13329 0.00000 -0.00000 0.00002 0.00002 -3.13327 D102 0.01095 0.00000 0.00000 0.00004 0.00004 0.01099 D103 -0.00066 0.00000 0.00001 -0.00000 0.00000 -0.00066 D104 -3.13961 0.00000 0.00001 0.00002 0.00002 -3.13958 D105 -0.00631 -0.00000 0.00000 -0.00002 -0.00001 -0.00632 D106 3.13469 0.00000 -0.00000 -0.00001 -0.00002 3.13467 D107 -3.13867 -0.00000 -0.00000 0.00001 0.00000 -3.13867 D108 0.00233 0.00000 -0.00001 0.00001 -0.00000 0.00233 D109 3.14058 -0.00000 -0.00000 -0.00000 -0.00000 3.14057 D110 -0.00119 -0.00000 -0.00000 -0.00001 -0.00001 -0.00120 D111 -0.00368 -0.00000 -0.00000 -0.00002 -0.00002 -0.00370 D112 3.13774 -0.00000 -0.00000 -0.00002 -0.00002 3.13771 D113 -3.14033 0.00000 -0.00000 0.00000 0.00000 -3.14033 D114 0.00118 -0.00000 -0.00000 -0.00000 -0.00001 0.00117 D115 0.00144 0.00000 -0.00000 0.00001 0.00001 0.00144 D116 -3.14024 0.00000 -0.00000 0.00000 -0.00000 -3.14024 D117 0.00019 -0.00000 0.00000 -0.00000 -0.00000 0.00018 D118 -3.14091 -0.00000 -0.00000 -0.00001 -0.00001 -3.14093 D119 -3.14133 0.00000 0.00000 0.00000 0.00001 -3.14132 D120 0.00076 0.00000 -0.00000 -0.00000 -0.00000 0.00076 D121 3.13889 0.00000 0.00000 -0.00000 -0.00000 3.13889 D122 -0.00212 -0.00000 0.00001 -0.00000 0.00000 -0.00212 D123 -0.00319 0.00000 0.00000 0.00001 0.00001 -0.00318 D124 3.13899 -0.00000 0.00001 0.00000 0.00001 3.13900 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001291 0.001800 YES RMS Displacement 0.000228 0.001200 YES Predicted change in Energy=-5.766946D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,16) 1.7489 -DE/DX = 0.0 ! ! R2 R(1,17) 1.7242 -DE/DX = 0.0 ! ! R3 R(2,31) 1.3672 -DE/DX = 0.0 ! ! R4 R(3,28) 1.3618 -DE/DX = 0.0 ! ! R5 R(4,13) 1.4178 -DE/DX = 0.0 ! ! R6 R(4,34) 0.9763 -DE/DX = 0.0 ! ! R7 R(5,6) 1.3606 -DE/DX = 0.0 ! ! R8 R(5,11) 1.3485 -DE/DX = 0.0 ! ! R9 R(5,12) 1.4568 -DE/DX = 0.0 ! ! R10 R(6,10) 1.3217 -DE/DX = 0.0 ! ! R11 R(7,10) 1.362 -DE/DX = 0.0 ! ! R12 R(7,11) 1.3245 -DE/DX = 0.0 ! ! R13 R(8,16) 1.3032 -DE/DX = 0.0 ! ! R14 R(8,18) 1.3846 -DE/DX = 0.0 ! ! R15 R(9,19) 1.1569 -DE/DX = 0.0 ! ! R16 R(10,32) 1.0796 -DE/DX = 0.0 ! ! R17 R(11,33) 1.0786 -DE/DX = 0.0 ! ! R18 R(12,13) 1.5622 -DE/DX = 0.0 ! ! R19 R(12,44) 1.089 -DE/DX = 0.0 ! ! R20 R(12,45) 1.0884 -DE/DX = 0.0 ! ! R21 R(13,14) 1.5753 -DE/DX = 0.0 ! ! R22 R(13,26) 1.5329 -DE/DX = 0.0 ! ! R23 R(14,15) 1.5424 -DE/DX = 0.0 ! ! R24 R(14,16) 1.5108 -DE/DX = 0.0 ! ! R25 R(14,35) 1.0907 -DE/DX = 0.0 ! ! R26 R(15,46) 1.091 -DE/DX = 0.0 ! ! R27 R(15,47) 1.0917 -DE/DX = 0.0 ! ! R28 R(15,48) 1.091 -DE/DX = 0.0 ! ! R29 R(17,18) 1.3712 -DE/DX = 0.0 ! ! R30 R(17,36) 1.078 -DE/DX = 0.0 ! ! R31 R(18,20) 1.4733 -DE/DX = 0.0 ! ! R32 R(19,23) 1.4282 -DE/DX = 0.0 ! ! R33 R(20,21) 1.4053 -DE/DX = 0.0 ! ! R34 R(20,25) 1.4043 -DE/DX = 0.0 ! ! R35 R(21,22) 1.3856 -DE/DX = 0.0 ! ! R36 R(21,37) 1.0826 -DE/DX = 0.0 ! ! R37 R(22,23) 1.4042 -DE/DX = 0.0 ! ! R38 R(22,38) 1.0826 -DE/DX = 0.0 ! ! R39 R(23,24) 1.4026 -DE/DX = 0.0 ! ! R40 R(24,25) 1.3873 -DE/DX = 0.0 ! ! R41 R(24,39) 1.0828 -DE/DX = 0.0 ! ! R42 R(25,40) 1.0815 -DE/DX = 0.0 ! ! R43 R(26,27) 1.3988 -DE/DX = 0.0 ! ! R44 R(26,31) 1.3962 -DE/DX = 0.0 ! ! R45 R(27,28) 1.3841 -DE/DX = 0.0 ! ! R46 R(27,41) 1.0802 -DE/DX = 0.0 ! ! R47 R(28,29) 1.384 -DE/DX = 0.0 ! ! R48 R(29,30) 1.3923 -DE/DX = 0.0 ! ! R49 R(29,42) 1.0821 -DE/DX = 0.0 ! ! R50 R(30,31) 1.3845 -DE/DX = 0.0 ! ! R51 R(30,43) 1.0824 -DE/DX = 0.0 ! ! A1 A(16,1,17) 89.3612 -DE/DX = 0.0 ! ! A2 A(13,4,34) 107.2729 -DE/DX = 0.0 ! ! A3 A(6,5,11) 109.2113 -DE/DX = 0.0 ! ! A4 A(6,5,12) 121.3327 -DE/DX = 0.0 ! ! A5 A(11,5,12) 129.454 -DE/DX = 0.0 ! ! A6 A(5,6,10) 102.8755 -DE/DX = 0.0 ! ! A7 A(10,7,11) 102.7489 -DE/DX = 0.0 ! ! A8 A(16,8,18) 112.6888 -DE/DX = 0.0 ! ! A9 A(6,10,7) 114.7 -DE/DX = 0.0 ! ! A10 A(6,10,32) 121.8146 -DE/DX = 0.0 ! ! A11 A(7,10,32) 123.484 -DE/DX = 0.0 ! ! A12 A(5,11,7) 110.4638 -DE/DX = 0.0 ! ! A13 A(5,11,33) 123.2191 -DE/DX = 0.0 ! ! A14 A(7,11,33) 126.3138 -DE/DX = 0.0 ! ! A15 A(5,12,13) 113.8835 -DE/DX = 0.0 ! ! A16 A(5,12,44) 108.3041 -DE/DX = 0.0 ! ! A17 A(5,12,45) 106.343 -DE/DX = 0.0 ! ! A18 A(13,12,44) 110.4813 -DE/DX = 0.0 ! ! A19 A(13,12,45) 109.3099 -DE/DX = 0.0 ! ! A20 A(44,12,45) 108.3085 -DE/DX = 0.0 ! ! A21 A(4,13,12) 109.6549 -DE/DX = 0.0 ! ! A22 A(4,13,14) 110.2472 -DE/DX = 0.0 ! ! A23 A(4,13,26) 106.996 -DE/DX = 0.0 ! ! A24 A(12,13,14) 108.8503 -DE/DX = 0.0 ! ! A25 A(12,13,26) 110.313 -DE/DX = 0.0 ! ! A26 A(14,13,26) 110.7662 -DE/DX = 0.0 ! ! A27 A(13,14,15) 112.3336 -DE/DX = 0.0 ! ! A28 A(13,14,16) 110.8626 -DE/DX = 0.0 ! ! A29 A(13,14,35) 107.6345 -DE/DX = 0.0 ! ! A30 A(15,14,16) 109.6174 -DE/DX = 0.0 ! ! A31 A(15,14,35) 108.4141 -DE/DX = 0.0 ! ! A32 A(16,14,35) 107.8266 -DE/DX = 0.0 ! ! A33 A(14,15,46) 110.9315 -DE/DX = 0.0 ! ! A34 A(14,15,47) 109.8801 -DE/DX = 0.0 ! ! A35 A(14,15,48) 110.7716 -DE/DX = 0.0 ! ! A36 A(46,15,47) 108.4197 -DE/DX = 0.0 ! ! A37 A(46,15,48) 108.6675 -DE/DX = 0.0 ! ! A38 A(47,15,48) 108.0892 -DE/DX = 0.0 ! ! A39 A(1,16,8) 113.4343 -DE/DX = 0.0 ! ! A40 A(1,16,14) 122.4419 -DE/DX = 0.0 ! ! A41 A(8,16,14) 124.1078 -DE/DX = 0.0 ! ! A42 A(1,17,18) 110.6654 -DE/DX = 0.0 ! ! A43 A(1,17,36) 120.2794 -DE/DX = 0.0 ! ! A44 A(18,17,36) 129.0489 -DE/DX = 0.0 ! ! A45 A(8,18,17) 113.8478 -DE/DX = 0.0 ! ! A46 A(8,18,20) 119.7559 -DE/DX = 0.0 ! ! A47 A(17,18,20) 126.3913 -DE/DX = 0.0 ! ! A48 A(18,20,21) 121.2148 -DE/DX = 0.0 ! ! A49 A(18,20,25) 120.2271 -DE/DX = 0.0 ! ! A50 A(21,20,25) 118.5578 -DE/DX = 0.0 ! ! A51 A(20,21,22) 120.9852 -DE/DX = 0.0 ! ! A52 A(20,21,37) 120.3581 -DE/DX = 0.0 ! ! A53 A(22,21,37) 118.6536 -DE/DX = 0.0 ! ! A54 A(21,22,23) 119.8756 -DE/DX = 0.0 ! ! A55 A(21,22,38) 120.1399 -DE/DX = 0.0 ! ! A56 A(23,22,38) 119.9835 -DE/DX = 0.0 ! ! A57 A(19,23,22) 120.0926 -DE/DX = 0.0 ! ! A58 A(19,23,24) 120.1703 -DE/DX = 0.0 ! ! A59 A(22,23,24) 119.7371 -DE/DX = 0.0 ! ! A60 A(23,24,25) 119.8789 -DE/DX = 0.0 ! ! A61 A(23,24,39) 119.9732 -DE/DX = 0.0 ! ! A62 A(25,24,39) 120.1478 -DE/DX = 0.0 ! ! A63 A(20,25,24) 120.9646 -DE/DX = 0.0 ! ! A64 A(20,25,40) 119.4962 -DE/DX = 0.0 ! ! A65 A(24,25,40) 119.5379 -DE/DX = 0.0 ! ! A66 A(13,26,27) 120.3677 -DE/DX = 0.0 ! ! A67 A(13,26,31) 123.135 -DE/DX = 0.0 ! ! A68 A(27,26,31) 116.4952 -DE/DX = 0.0 ! ! A69 A(26,27,28) 119.9074 -DE/DX = 0.0 ! ! A70 A(26,27,41) 119.8009 -DE/DX = 0.0 ! ! A71 A(28,27,41) 120.2915 -DE/DX = 0.0 ! ! A72 A(3,28,27) 118.2645 -DE/DX = 0.0 ! ! A73 A(3,28,29) 118.6787 -DE/DX = 0.0 ! ! A74 A(27,28,29) 123.0568 -DE/DX = 0.0 ! ! A75 A(28,29,30) 117.735 -DE/DX = 0.0 ! ! A76 A(28,29,42) 120.7976 -DE/DX = 0.0 ! ! A77 A(30,29,42) 121.4674 -DE/DX = 0.0 ! ! A78 A(29,30,31) 119.2168 -DE/DX = 0.0 ! ! A79 A(29,30,43) 121.2775 -DE/DX = 0.0 ! ! A80 A(31,30,43) 119.5057 -DE/DX = 0.0 ! ! A81 A(2,31,26) 119.3013 -DE/DX = 0.0 ! ! A82 A(2,31,30) 117.1102 -DE/DX = 0.0 ! ! A83 A(26,31,30) 123.5885 -DE/DX = 0.0 ! ! A84 L(9,19,23,38,-1) 179.9896 -DE/DX = 0.0 ! ! A85 L(9,19,23,38,-2) 180.0236 -DE/DX = 0.0 ! ! D1 D(17,1,16,8) -0.0594 -DE/DX = 0.0 ! ! D2 D(17,1,16,14) 178.5463 -DE/DX = 0.0 ! ! D3 D(16,1,17,18) 0.3363 -DE/DX = 0.0 ! ! D4 D(16,1,17,36) -178.8309 -DE/DX = 0.0 ! ! D5 D(34,4,13,12) 75.9636 -DE/DX = 0.0 ! ! D6 D(34,4,13,14) -43.8663 -DE/DX = 0.0 ! ! D7 D(34,4,13,26) -164.3911 -DE/DX = 0.0 ! ! D8 D(11,5,6,10) -0.2374 -DE/DX = 0.0 ! ! D9 D(12,5,6,10) -179.7587 -DE/DX = 0.0 ! ! D10 D(6,5,11,7) 0.2311 -DE/DX = 0.0 ! ! D11 D(6,5,11,33) -179.1375 -DE/DX = 0.0 ! ! D12 D(12,5,11,7) 179.7015 -DE/DX = 0.0 ! ! D13 D(12,5,11,33) 0.3329 -DE/DX = 0.0 ! ! D14 D(6,5,12,13) -92.3419 -DE/DX = 0.0 ! ! D15 D(6,5,12,44) 144.3227 -DE/DX = 0.0 ! ! D16 D(6,5,12,45) 28.1033 -DE/DX = 0.0 ! ! D17 D(11,5,12,13) 88.2436 -DE/DX = 0.0 ! ! D18 D(11,5,12,44) -35.0918 -DE/DX = 0.0 ! ! D19 D(11,5,12,45) -151.3112 -DE/DX = 0.0 ! ! D20 D(5,6,10,7) 0.1748 -DE/DX = 0.0 ! ! D21 D(5,6,10,32) 179.7579 -DE/DX = 0.0 ! ! D22 D(11,7,10,6) -0.0424 -DE/DX = 0.0 ! ! D23 D(11,7,10,32) -179.6176 -DE/DX = 0.0 ! ! D24 D(10,7,11,5) -0.1154 -DE/DX = 0.0 ! ! D25 D(10,7,11,33) 179.2291 -DE/DX = 0.0 ! ! D26 D(18,8,16,1) -0.2358 -DE/DX = 0.0 ! ! D27 D(18,8,16,14) -178.8146 -DE/DX = 0.0 ! ! D28 D(16,8,18,17) 0.5089 -DE/DX = 0.0 ! ! D29 D(16,8,18,20) 179.7397 -DE/DX = 0.0 ! ! D30 D(5,12,13,4) 55.0131 -DE/DX = 0.0 ! ! D31 D(5,12,13,14) 175.6934 -DE/DX = 0.0 ! ! D32 D(5,12,13,26) -62.5796 -DE/DX = 0.0 ! ! D33 D(44,12,13,4) 177.1563 -DE/DX = 0.0 ! ! D34 D(44,12,13,14) -62.1634 -DE/DX = 0.0 ! ! D35 D(44,12,13,26) 59.5636 -DE/DX = 0.0 ! ! D36 D(45,12,13,4) -63.7529 -DE/DX = 0.0 ! ! D37 D(45,12,13,14) 56.9274 -DE/DX = 0.0 ! ! D38 D(45,12,13,26) 178.6544 -DE/DX = 0.0 ! ! D39 D(4,13,14,15) -62.6569 -DE/DX = 0.0 ! ! D40 D(4,13,14,16) 60.3677 -DE/DX = 0.0 ! ! D41 D(4,13,14,35) 178.0728 -DE/DX = 0.0 ! ! D42 D(12,13,14,15) 177.0278 -DE/DX = 0.0 ! ! D43 D(12,13,14,16) -59.9476 -DE/DX = 0.0 ! ! D44 D(12,13,14,35) 57.7576 -DE/DX = 0.0 ! ! D45 D(26,13,14,15) 55.577 -DE/DX = 0.0 ! ! D46 D(26,13,14,16) 178.6016 -DE/DX = 0.0 ! ! D47 D(26,13,14,35) -63.6932 -DE/DX = 0.0 ! ! D48 D(4,13,26,27) -0.9395 -DE/DX = 0.0 ! ! D49 D(4,13,26,31) 179.6093 -DE/DX = 0.0 ! ! D50 D(12,13,26,27) 118.2816 -DE/DX = 0.0 ! ! D51 D(12,13,26,31) -61.1695 -DE/DX = 0.0 ! ! D52 D(14,13,26,27) -121.1329 -DE/DX = 0.0 ! ! D53 D(14,13,26,31) 59.416 -DE/DX = 0.0 ! ! D54 D(13,14,15,46) 59.2616 -DE/DX = 0.0 ! ! D55 D(13,14,15,47) 179.1327 -DE/DX = 0.0 ! ! D56 D(13,14,15,48) -61.5083 -DE/DX = 0.0 ! ! D57 D(16,14,15,46) -64.4601 -DE/DX = 0.0 ! ! D58 D(16,14,15,47) 55.411 -DE/DX = 0.0 ! ! D59 D(16,14,15,48) 174.77 -DE/DX = 0.0 ! ! D60 D(35,14,15,46) 178.075 -DE/DX = 0.0 ! ! D61 D(35,14,15,47) -62.0539 -DE/DX = 0.0 ! ! D62 D(35,14,15,48) 57.3051 -DE/DX = 0.0 ! ! D63 D(13,14,16,1) 133.0935 -DE/DX = 0.0 ! ! D64 D(13,14,16,8) -48.4516 -DE/DX = 0.0 ! ! D65 D(15,14,16,1) -102.3263 -DE/DX = 0.0 ! ! D66 D(15,14,16,8) 76.1286 -DE/DX = 0.0 ! ! D67 D(35,14,16,1) 15.5056 -DE/DX = 0.0 ! ! D68 D(35,14,16,8) -166.0395 -DE/DX = 0.0 ! ! D69 D(1,17,18,8) -0.5424 -DE/DX = 0.0 ! ! D70 D(1,17,18,20) -179.7129 -DE/DX = 0.0 ! ! D71 D(36,17,18,8) 178.5315 -DE/DX = 0.0 ! ! D72 D(36,17,18,20) -0.639 -DE/DX = 0.0 ! ! D73 D(8,18,20,21) 168.6734 -DE/DX = 0.0 ! ! D74 D(8,18,20,25) -11.5138 -DE/DX = 0.0 ! ! D75 D(17,18,20,21) -12.2006 -DE/DX = 0.0 ! ! D76 D(17,18,20,25) 167.6122 -DE/DX = 0.0 ! ! D77 D(18,20,21,22) 179.452 -DE/DX = 0.0 ! ! D78 D(18,20,21,37) -1.1984 -DE/DX = 0.0 ! ! D79 D(25,20,21,22) -0.3638 -DE/DX = 0.0 ! ! D80 D(25,20,21,37) 178.9858 -DE/DX = 0.0 ! ! D81 D(18,20,25,24) -179.5402 -DE/DX = 0.0 ! ! D82 D(18,20,25,40) 0.042 -DE/DX = 0.0 ! ! D83 D(21,20,25,24) 0.2776 -DE/DX = 0.0 ! ! D84 D(21,20,25,40) 179.8597 -DE/DX = 0.0 ! ! D85 D(20,21,22,23) 0.2212 -DE/DX = 0.0 ! ! D86 D(20,21,22,38) 179.8572 -DE/DX = 0.0 ! ! D87 D(37,21,22,23) -179.1392 -DE/DX = 0.0 ! ! D88 D(37,21,22,38) 0.4967 -DE/DX = 0.0 ! ! D89 D(21,22,23,19) 179.9186 -DE/DX = 0.0 ! ! D90 D(21,22,23,24) 0.0135 -DE/DX = 0.0 ! ! D91 D(38,22,23,19) 0.2821 -DE/DX = 0.0 ! ! D92 D(38,22,23,24) -179.623 -DE/DX = 0.0 ! ! D93 D(19,23,24,25) 179.9967 -DE/DX = 0.0 ! ! D94 D(19,23,24,39) 0.128 -DE/DX = 0.0 ! ! D95 D(22,23,24,25) -0.0983 -DE/DX = 0.0 ! ! D96 D(22,23,24,39) -179.967 -DE/DX = 0.0 ! ! D97 D(23,24,25,20) -0.0503 -DE/DX = 0.0 ! ! D98 D(23,24,25,40) -179.6323 -DE/DX = 0.0 ! ! D99 D(39,24,25,20) 179.8181 -DE/DX = 0.0 ! ! D100 D(39,24,25,40) 0.2361 -DE/DX = 0.0 ! ! D101 D(13,26,27,28) -179.5243 -DE/DX = 0.0 ! ! D102 D(13,26,27,41) 0.6274 -DE/DX = 0.0 ! ! D103 D(31,26,27,28) -0.0379 -DE/DX = 0.0 ! ! D104 D(31,26,27,41) -179.8861 -DE/DX = 0.0 ! ! D105 D(13,26,31,2) -0.3615 -DE/DX = 0.0 ! ! D106 D(13,26,31,30) 179.6043 -DE/DX = 0.0 ! ! D107 D(27,26,31,2) -179.8324 -DE/DX = 0.0 ! ! D108 D(27,26,31,30) 0.1334 -DE/DX = 0.0 ! ! D109 D(26,27,28,3) 179.9417 -DE/DX = 0.0 ! ! D110 D(26,27,28,29) -0.0685 -DE/DX = 0.0 ! ! D111 D(41,27,28,3) -0.2107 -DE/DX = 0.0 ! ! D112 D(41,27,28,29) 179.7791 -DE/DX = 0.0 ! ! D113 D(3,28,29,30) -179.9279 -DE/DX = 0.0 ! ! D114 D(3,28,29,42) 0.0675 -DE/DX = 0.0 ! ! D115 D(27,28,29,30) 0.0824 -DE/DX = 0.0 ! ! D116 D(27,28,29,42) -179.9223 -DE/DX = 0.0 ! ! D117 D(28,29,30,31) 0.0106 -DE/DX = 0.0 ! ! D118 D(28,29,30,43) -179.961 -DE/DX = 0.0 ! ! D119 D(42,29,30,31) -179.9847 -DE/DX = 0.0 ! ! D120 D(42,29,30,43) 0.0437 -DE/DX = 0.0 ! ! D121 D(29,30,31,2) 179.845 -DE/DX = 0.0 ! ! D122 D(29,30,31,26) -0.1214 -DE/DX = 0.0 ! ! D123 D(43,30,31,2) -0.1828 -DE/DX = 0.0 ! ! D124 D(43,30,31,26) 179.8507 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.934675 8.080148 6.766998 2 9 0 -1.990031 10.803342 2.725472 3 9 0 2.429846 9.269256 -0.051981 4 8 0 1.111597 8.452818 4.496742 5 7 0 1.109276 11.302681 5.050575 6 7 0 2.129424 11.115723 5.931268 7 7 0 2.617653 12.804667 4.511654 8 7 0 -0.482257 7.376109 6.522667 9 7 0 3.724206 4.026293 11.954748 10 6 0 3.005922 12.035150 5.566173 11 6 0 1.422349 12.315742 4.217466 12 6 0 -0.094162 10.483163 5.100224 13 6 0 -0.037952 9.220651 4.181955 14 6 0 -1.342517 8.367408 4.409338 15 6 0 -1.404899 7.134292 3.484883 16 6 0 -1.453124 7.927165 5.850343 17 6 0 -2.152044 7.347627 8.117509 18 6 0 -0.849767 7.042670 7.815255 19 6 0 2.953749 4.536663 11.258818 20 6 0 0.129189 6.403896 8.712058 21 6 0 -0.124637 6.265920 10.087299 22 6 0 0.794575 5.654267 10.924509 23 6 0 2.002218 5.166360 10.399779 24 6 0 2.270611 5.301784 9.029775 25 6 0 1.342028 5.914392 8.200849 26 6 0 0.089921 9.636900 2.712221 27 6 0 1.212271 9.262185 1.966206 28 6 0 1.322587 9.651593 0.642588 29 6 0 0.361577 10.409016 -0.004106 30 6 0 -0.761612 10.790367 0.724949 31 6 0 -0.871257 10.402535 2.049477 32 1 0 3.948210 12.158413 6.078436 33 1 0 0.764411 12.663584 3.436759 34 1 0 0.925399 7.980712 5.330815 35 1 0 -2.198139 9.006854 4.188953 36 1 0 -2.694663 7.176596 9.033156 37 1 0 -1.042954 6.647454 10.515156 38 1 0 0.585970 5.557325 11.982424 39 1 0 3.200386 4.926460 8.620993 40 1 0 1.552032 6.010542 7.144318 41 1 0 1.988309 8.667612 2.425738 42 1 0 0.484722 10.692130 -1.041264 43 1 0 -1.548633 11.382553 0.275946 44 1 0 -0.945300 11.109020 4.835893 45 1 0 -0.208814 10.169863 6.136228 46 1 0 -0.546412 6.481141 3.647903 47 1 0 -2.314479 6.565132 3.686071 48 1 0 -1.419465 7.436835 2.436720 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.964078 0.000000 3 F 8.757313 5.440862 0.000000 4 O 4.654596 4.275799 4.805750 0.000000 5 N 5.448336 3.906552 5.649319 2.903180 0.000000 6 N 5.963075 5.229209 6.268889 3.191379 1.360616 7 N 7.631252 5.331651 5.775913 4.605108 2.195814 8 N 2.563148 5.332730 7.435748 2.793572 4.485309 9 N 9.364144 12.796892 13.165317 9.057688 10.365871 10 C 7.237038 5.877625 6.288536 4.191092 2.097527 11 C 6.589691 4.019669 5.340815 3.885453 1.348473 12 C 4.076902 3.055533 5.864248 2.437283 1.456824 13 C 4.046504 2.904629 4.900878 1.417787 2.530905 14 C 2.859379 3.031246 5.911634 2.457155 3.877925 15 C 3.742611 3.792231 5.636732 3.015811 5.113505 16 C 1.748901 4.280828 7.191390 2.947259 4.312728 17 C 1.724233 6.406425 9.561744 4.998275 5.973671 18 C 2.553830 6.430300 8.809481 4.104631 5.443253 19 C 8.210133 11.684615 12.272167 8.028416 9.366075 20 C 3.997542 7.725635 9.503247 4.788747 6.193958 21 C 4.712975 8.846717 10.878898 6.129039 7.229114 22 C 6.089097 10.074285 11.671572 7.017733 8.155165 23 C 6.786764 10.325145 11.236365 6.814679 8.189368 24 C 6.319373 9.389593 9.911836 5.640986 7.293387 25 C 5.003661 8.061279 8.974836 4.496345 6.245964 26 C 5.292719 2.384736 3.640223 2.372843 3.046606 27 C 6.453059 3.634060 2.357036 2.658725 3.699671 28 C 7.622475 4.079016 1.361848 4.041792 4.711894 29 C 7.882687 3.624382 2.362008 4.964562 5.187243 30 C 6.969494 2.347611 3.619779 4.816583 4.740647 31 C 5.648555 1.367213 4.074031 3.704350 3.706665 32 H 8.029973 6.952791 6.945118 4.927430 3.138204 33 H 6.766211 3.399026 5.144555 4.355991 2.139016 34 H 4.119792 4.822322 5.735695 0.976336 3.338835 35 H 2.836826 2.326469 6.282724 3.369872 4.117306 36 H 2.451426 7.310040 10.638587 6.057674 6.881532 37 H 4.436205 8.879614 11.427973 6.642495 7.494323 38 H 6.779398 10.947494 12.728127 8.043357 9.018508 39 H 7.142970 9.809962 9.730061 5.814438 7.601106 40 H 4.955420 7.419121 7.948365 3.628823 5.708461 41 H 6.589948 4.525304 2.587668 2.259163 3.821787 42 H 8.915362 4.508334 2.605141 6.006413 6.154132 43 H 7.413551 2.555483 4.516841 5.785783 5.465157 44 H 4.106196 2.374611 6.218332 3.376574 2.074819 45 H 3.492148 3.899652 6.787308 2.716550 2.049214 46 H 4.241389 4.649337 5.506436 2.712385 5.287347 47 H 3.488843 4.357803 6.617699 3.994814 6.002361 48 H 4.632604 3.426703 4.936456 3.417921 5.307686 6 7 8 9 10 6 N 0.000000 7 N 2.259691 0.000000 8 N 4.599494 6.566800 0.000000 9 N 9.438520 11.562178 7.643501 0.000000 10 C 1.321699 1.361954 5.898214 10.269938 0.000000 11 C 2.208420 1.324517 5.774206 11.570611 2.098914 12 C 2.456645 3.617974 3.439149 10.161477 3.498041 13 C 3.368815 4.472819 3.013084 10.077276 4.370655 14 C 4.682295 5.948335 2.487747 10.072248 5.805129 15 C 5.859013 7.027684 3.184003 10.378150 6.914153 16 C 4.796676 6.492560 1.303175 8.904230 6.069545 17 C 6.108124 8.095152 2.309226 7.764405 7.422048 18 C 5.386535 7.492490 1.384569 6.866962 6.696982 19 C 8.505665 10.676941 6.503823 1.156892 9.414682 20 C 5.825380 8.050200 2.472346 5.393717 7.062804 21 C 6.773033 9.020154 3.750602 4.828757 7.970257 22 C 7.519427 9.776325 4.896045 3.506342 8.620759 23 C 7.441686 9.663980 5.107602 2.585136 8.458809 24 C 6.589580 8.765107 4.262241 3.506463 7.607591 25 C 5.729297 7.919171 2.877660 4.830263 6.868315 26 C 4.087634 4.434200 4.467445 11.406631 4.732832 27 C 4.471967 4.582967 5.214407 11.554019 4.885312 28 C 5.546603 5.156428 6.558248 12.859889 5.723342 29 C 6.233248 5.587585 7.246333 13.966410 6.376901 30 C 5.964035 5.460401 6.734147 13.855816 6.259492 31 C 4.957926 4.899495 5.414795 12.644728 5.483165 32 H 2.101628 2.154723 6.534279 10.035566 1.079590 33 H 3.237547 2.147047 6.247752 12.486766 3.154949 34 H 3.411527 5.177383 1.941018 8.206536 4.563161 35 H 5.119648 6.141610 3.324124 10.963016 6.176533 36 H 6.957748 8.963251 3.352179 7.724117 8.253617 37 H 7.144329 9.346302 4.096985 5.627497 8.361405 38 H 8.360294 10.604909 5.853036 3.491898 9.433274 39 H 6.832902 8.904627 4.895468 3.492651 7.739717 40 H 5.278991 7.363872 2.527757 5.638778 6.395330 41 H 4.278072 4.675718 4.955451 10.740447 4.715737 42 H 7.176398 6.312457 8.315293 14.960748 7.198498 43 H 6.751442 6.109139 7.497351 14.775378 7.011159 44 H 3.264020 3.959165 4.122407 11.074629 4.123491 45 H 2.530617 4.191700 2.833579 9.330985 3.760158 46 H 5.818351 7.123507 3.011536 9.657543 6.866283 47 H 6.745152 7.996206 3.472895 10.549049 7.858915 48 H 6.191987 7.029744 4.192494 11.343809 7.107884 11 12 13 14 15 11 C 0.000000 12 C 2.537206 0.000000 13 C 3.422474 1.562151 0.000000 14 C 4.823965 2.551888 1.575315 0.000000 15 C 5.947893 3.942372 2.589854 1.542428 0.000000 16 C 5.494928 2.990415 2.541522 1.510809 2.495270 17 C 7.257327 4.813572 4.844192 3.930118 4.697336 18 C 6.775832 4.447396 4.313179 3.687548 4.366771 19 C 10.603768 9.087294 8.998445 8.946949 9.283294 20 C 7.538139 5.453040 5.337029 4.953252 5.496386 21 C 8.570207 6.531232 6.603865 6.175656 6.781227 22 C 9.473847 7.617768 7.672954 7.373992 7.897860 23 C 9.469472 7.794131 7.698110 7.570954 7.955940 24 C 8.548302 6.919553 6.647431 6.618247 6.900238 25 C 7.539965 5.705278 5.383977 5.253536 5.592325 26 C 3.349227 2.540198 1.532884 2.558065 3.015716 27 C 3.799542 3.608272 2.544470 3.646431 3.699174 28 C 4.459529 4.750706 3.816268 4.789605 4.674893 29 C 4.752106 5.125171 4.369776 5.152726 5.100716 30 C 4.392509 4.436541 3.865047 4.447797 4.625790 31 C 3.690687 3.149196 2.576570 3.151629 3.609235 32 H 3.141327 4.483763 5.302506 6.719331 7.786147 33 H 1.078601 2.873760 3.612879 4.882846 5.939806 34 H 4.503220 2.712000 1.945604 2.478326 3.090984 35 H 4.904844 2.727017 2.170752 1.090664 2.152076 36 H 8.157909 5.758815 5.896645 4.962462 5.696369 37 H 8.824291 6.703310 6.909472 6.350512 7.056398 38 H 10.328131 8.490650 8.640402 8.304653 8.868967 39 H 8.783732 7.357092 6.973662 7.086334 7.243121 40 H 6.952613 5.185809 4.648488 4.627457 4.837119 41 H 4.103590 3.845229 2.737861 3.888340 3.871268 42 H 5.582966 6.172249 5.451647 6.200983 6.059281 43 H 5.023262 5.118403 4.713055 5.120401 5.325942 44 H 2.728442 1.089038 2.194733 2.802885 4.223140 45 H 3.308646 1.088396 2.179307 2.741583 4.204157 46 H 6.184092 4.281349 2.837015 2.184392 1.090954 47 H 6.878647 4.720234 3.532741 2.171641 1.091676 48 H 5.920363 4.258027 2.852442 2.182454 1.091050 16 17 18 19 20 16 C 0.000000 17 C 2.442212 0.000000 18 C 2.237689 1.371234 0.000000 19 C 7.756780 6.621063 5.710073 0.000000 20 C 3.607419 2.539319 1.473310 4.236825 0.000000 21 C 4.740929 3.026638 2.508254 3.720115 1.405259 22 C 5.997114 4.407866 3.781400 2.454147 2.428914 23 C 6.344982 5.217717 4.281836 1.428243 2.808582 24 C 5.555863 4.957579 3.773924 2.453716 2.429256 25 C 4.170013 3.777519 2.495127 3.721150 1.404254 26 C 3.892556 6.283655 5.801207 10.356556 6.815563 27 C 4.896236 7.267921 6.587080 10.569576 7.406038 28 C 6.148084 8.558959 7.935538 11.896535 8.779982 29 C 6.612662 9.036096 8.598956 12.963693 9.595129 30 C 5.911495 8.272588 8.020315 12.801372 9.155794 31 C 4.573030 6.913313 6.673332 11.569403 7.834538 32 H 6.865121 8.032097 7.225508 9.269109 7.391573 33 H 5.759905 7.659930 7.305579 11.490198 8.210723 34 H 2.435190 4.199657 3.194305 7.149608 3.814853 35 H 2.116835 4.264822 4.338916 9.823825 5.714046 36 H 3.497867 1.078006 2.214691 6.620225 2.945217 37 H 4.854522 2.732953 2.735504 4.580623 2.164347 38 H 6.883056 5.063543 4.651116 2.678010 3.408903 39 H 6.191598 5.896105 4.640183 2.677852 3.409305 40 H 3.791936 4.056486 2.698904 4.589797 2.153374 41 H 4.911175 7.161085 6.304126 9.798985 6.935312 42 H 7.674277 10.100563 9.671471 13.974186 10.660331 43 H 6.559171 8.839392 8.727209 13.702596 9.938314 44 H 3.378045 5.135495 5.041917 9.982606 6.190103 45 H 2.580645 3.958110 3.606840 8.244737 4.575113 46 H 2.786370 4.827653 4.215942 8.599893 5.109606 47 H 2.698359 4.502925 4.407220 9.445391 5.590891 48 H 3.448822 5.728525 5.422966 10.264765 6.545621 21 22 23 24 25 21 C 0.000000 22 C 1.385637 0.000000 23 C 2.414578 1.404207 0.000000 24 C 2.790185 2.427539 1.402600 0.000000 25 C 2.415237 2.790286 2.414683 1.387326 0.000000 26 C 8.111801 9.154211 9.096216 7.966187 6.749065 27 C 8.758828 9.666578 9.408769 8.166937 7.077805 28 C 10.137051 11.044244 10.760204 9.495499 8.431748 29 C 10.919620 11.926012 11.765116 10.551741 9.406605 30 C 10.417771 11.525288 11.526949 10.406203 9.170034 31 C 9.070590 10.202315 10.266544 9.198563 7.929782 32 H 8.208565 8.702514 8.446875 7.651019 7.091165 33 H 9.270933 10.256599 10.306511 9.367314 8.281413 34 H 5.164032 6.059610 5.896991 4.761150 3.560949 35 H 6.826610 8.097153 8.424176 7.558493 6.179920 36 H 2.923282 4.250821 5.288610 5.307436 4.310541 37 H 1.082559 2.128497 3.388218 3.872583 3.403165 38 H 2.144427 1.082634 2.159485 3.409025 3.872909 39 H 3.872981 3.409372 2.158063 1.082797 2.146165 40 H 3.396700 3.871759 3.393130 2.138607 1.081482 41 H 8.302541 9.095843 8.708862 7.417668 6.430382 42 H 11.991979 12.986755 12.795874 11.561620 10.439273 43 H 11.156628 12.316484 12.399257 11.322186 10.052900 44 H 7.190714 8.357795 8.657938 7.852052 6.598406 45 H 5.555072 6.657705 6.935530 6.182100 4.977631 46 H 6.456782 7.445198 7.335666 6.187977 4.961525 47 H 6.772049 7.930377 8.103352 7.153620 5.846087 48 H 7.847227 8.951094 8.959535 7.851336 6.570301 26 27 28 29 30 26 C 0.000000 27 C 1.398792 0.000000 28 C 2.408955 1.384115 0.000000 29 C 2.836969 2.433317 1.383995 0.000000 30 C 2.450479 2.787880 2.376441 1.392301 0.000000 31 C 1.396170 2.376641 2.712232 2.395229 1.384489 32 H 5.707523 5.725725 6.536550 7.274726 7.260427 33 H 3.184448 3.732643 4.146209 4.133389 3.632025 34 H 3.209053 3.611795 4.992903 5.888628 5.652802 35 H 2.795159 4.078810 5.038642 5.108811 4.152572 36 H 7.332205 8.340000 9.626295 10.072798 9.264035 37 H 8.432437 9.219946 10.587173 11.259526 10.634427 38 H 10.140298 10.697796 12.078804 12.933141 12.487251 39 H 8.171709 8.187631 9.460865 10.607054 10.603318 40 H 5.910307 6.123844 7.455361 8.477248 8.331145 41 H 2.150690 1.080241 2.142669 3.403364 3.867924 42 H 3.918932 3.408658 2.149440 1.082135 2.163910 43 H 3.415787 3.869823 3.372618 2.162199 1.082446 44 H 2.783666 4.037451 4.985099 5.061968 4.127365 45 H 3.478090 4.498049 5.726594 6.171405 5.474719 46 H 3.352497 3.695304 4.751509 5.439652 5.211468 47 H 4.020608 4.761302 5.658382 5.962728 5.388159 48 H 2.682245 3.237178 3.955113 4.238350 3.822186 31 32 33 34 35 31 C 0.000000 32 H 6.522490 0.000000 33 H 3.116457 4.167761 0.000000 34 H 4.456499 5.210519 5.053975 0.000000 35 H 2.878524 7.161011 4.765939 3.480418 0.000000 36 H 7.905901 8.813435 8.566907 5.240113 5.202181 37 H 9.262712 8.658341 9.463831 5.703454 6.849968 38 H 11.147331 9.472913 11.115716 7.087447 8.965974 39 H 9.473674 7.702271 9.626699 5.032821 8.089292 40 H 7.149779 6.683868 7.656978 2.750097 5.637007 41 H 3.365805 5.419327 4.299754 3.168766 4.555256 42 H 3.387510 8.052072 4.900771 6.938975 6.114988 43 H 2.136512 8.030326 4.120917 6.576098 4.623573 44 H 2.875537 5.156703 2.701362 3.678420 2.531252 45 H 4.146625 4.608527 3.801702 2.593745 3.016932 46 H 4.247095 7.638097 6.323404 2.692050 3.065968 47 H 4.414407 8.730949 6.836142 3.899470 2.495683 48 H 3.040702 8.022925 5.752243 3.764303 2.478227 36 37 38 39 40 36 H 0.000000 37 H 2.281328 0.000000 38 H 4.699230 2.448397 0.000000 39 H 6.323336 4.955360 4.304924 0.000000 40 H 4.791848 4.301413 4.954386 2.464320 0.000000 41 H 8.234763 8.871768 10.147447 7.338020 5.432804 42 H 11.133796 12.338721 13.999747 11.574843 9.490004 43 H 9.782238 11.292400 13.248827 11.570398 9.254575 44 H 6.011759 7.222821 9.178181 8.350912 6.128619 45 H 4.850906 5.681388 7.489005 6.729783 4.627827 46 H 5.839486 6.887190 8.461676 6.417722 4.104858 47 H 5.395345 6.946939 8.846341 7.579738 5.216987 48 H 6.723602 8.125639 9.933518 8.117280 5.746789 41 42 43 44 45 41 H 0.000000 42 H 4.287138 0.000000 43 H 4.949997 2.519178 0.000000 44 H 4.513909 6.062981 4.607813 0.000000 45 H 4.566382 7.229810 6.132588 1.765021 0.000000 46 H 3.563587 6.386231 6.033106 4.794548 4.462332 47 H 4.952055 6.871342 5.951724 4.882997 4.840577 48 H 3.623238 5.130229 4.500480 4.412006 4.756204 46 47 48 46 H 0.000000 47 H 1.770472 0.000000 48 H 1.772719 1.766860 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2256682 0.0705497 0.0648348 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.90395 -24.70890 -24.70223 -19.13424 -14.41430 Alpha occ. eigenvalues -- -14.35109 -14.34021 -14.32970 -14.32018 -10.27855 Alpha occ. eigenvalues -- -10.27459 -10.27351 -10.26330 -10.24980 -10.23592 Alpha occ. eigenvalues -- -10.23344 -10.23078 -10.23011 -10.22959 -10.22202 Alpha occ. eigenvalues -- -10.21838 -10.21667 -10.21521 -10.20763 -10.20727 Alpha occ. eigenvalues -- -10.20378 -10.20235 -10.20019 -10.19960 -10.19766 Alpha occ. eigenvalues -- -10.17400 -7.99008 -5.95271 -5.94899 -5.94646 Alpha occ. eigenvalues -- -1.24565 -1.23903 -1.09472 -1.05002 -0.99373 Alpha occ. eigenvalues -- -0.93178 -0.92024 -0.89408 -0.89207 -0.85983 Alpha occ. eigenvalues -- -0.83727 -0.82333 -0.81317 -0.79077 -0.77792 Alpha occ. eigenvalues -- -0.77232 -0.75536 -0.74326 -0.68840 -0.67370 Alpha occ. eigenvalues -- -0.65766 -0.64861 -0.64087 -0.64046 -0.62090 Alpha occ. eigenvalues -- -0.60982 -0.60403 -0.57524 -0.57356 -0.55942 Alpha occ. eigenvalues -- -0.55275 -0.55005 -0.53525 -0.53018 -0.51143 Alpha occ. eigenvalues -- -0.50352 -0.49462 -0.49342 -0.48500 -0.48135 Alpha occ. eigenvalues -- -0.47556 -0.47211 -0.46331 -0.45661 -0.45572 Alpha occ. eigenvalues -- -0.44875 -0.44666 -0.44496 -0.44097 -0.43790 Alpha occ. eigenvalues -- -0.43066 -0.41967 -0.41676 -0.41560 -0.40378 Alpha occ. eigenvalues -- -0.39758 -0.39229 -0.39103 -0.38459 -0.38089 Alpha occ. eigenvalues -- -0.37617 -0.37449 -0.36750 -0.36636 -0.35534 Alpha occ. eigenvalues -- -0.35236 -0.34853 -0.31610 -0.31194 -0.30477 Alpha occ. eigenvalues -- -0.30085 -0.29967 -0.29803 -0.28417 -0.28169 Alpha occ. eigenvalues -- -0.27733 -0.26205 -0.24474 Alpha virt. eigenvalues -- -0.08125 -0.05196 -0.04273 -0.03321 -0.02492 Alpha virt. eigenvalues -- -0.01857 -0.01227 -0.00859 -0.00031 0.00391 Alpha virt. eigenvalues -- 0.00753 0.00806 0.01027 0.01110 0.01398 Alpha virt. eigenvalues -- 0.02095 0.02222 0.02356 0.02590 0.02796 Alpha virt. eigenvalues -- 0.03074 0.03449 0.04054 0.04284 0.04511 Alpha virt. eigenvalues -- 0.05103 0.05290 0.05409 0.05613 0.06055 Alpha virt. eigenvalues -- 0.06261 0.06419 0.07013 0.07241 0.07320 Alpha virt. eigenvalues -- 0.07707 0.07952 0.08217 0.08367 0.08843 Alpha virt. eigenvalues -- 0.09078 0.09262 0.09826 0.09891 0.10093 Alpha virt. eigenvalues -- 0.10334 0.10440 0.10627 0.10780 0.11075 Alpha virt. eigenvalues -- 0.11308 0.11609 0.11841 0.12033 0.12211 Alpha virt. eigenvalues -- 0.12486 0.12649 0.12728 0.12798 0.13049 Alpha virt. eigenvalues -- 0.13108 0.13261 0.13447 0.13564 0.13765 Alpha virt. eigenvalues -- 0.13979 0.14164 0.14393 0.14530 0.14832 Alpha virt. eigenvalues -- 0.14964 0.15177 0.15437 0.15564 0.15862 Alpha virt. eigenvalues -- 0.15947 0.16236 0.16362 0.16574 0.16773 Alpha virt. eigenvalues -- 0.17073 0.17301 0.17427 0.17751 0.18042 Alpha virt. eigenvalues -- 0.18330 0.18526 0.18620 0.18742 0.18919 Alpha virt. eigenvalues -- 0.19082 0.19430 0.19677 0.19871 0.20242 Alpha virt. eigenvalues -- 0.20494 0.20514 0.20868 0.21004 0.21141 Alpha virt. eigenvalues -- 0.21789 0.22052 0.22162 0.22457 0.22544 Alpha virt. eigenvalues -- 0.23000 0.23189 0.23359 0.23482 0.23665 Alpha virt. eigenvalues -- 0.24188 0.24391 0.24499 0.24594 0.24871 Alpha virt. eigenvalues -- 0.24990 0.25309 0.25522 0.25720 0.25800 Alpha virt. eigenvalues -- 0.26216 0.26279 0.26353 0.26725 0.26892 Alpha virt. eigenvalues -- 0.27036 0.27095 0.27487 0.27559 0.27868 Alpha virt. eigenvalues -- 0.28043 0.28218 0.28383 0.28884 0.29188 Alpha virt. eigenvalues -- 0.29410 0.29439 0.29723 0.30088 0.30296 Alpha virt. eigenvalues -- 0.30830 0.30960 0.31052 0.31395 0.31401 Alpha virt. eigenvalues -- 0.31689 0.31949 0.32327 0.32554 0.32902 Alpha virt. eigenvalues -- 0.33261 0.33347 0.33675 0.33737 0.34387 Alpha virt. eigenvalues -- 0.34572 0.35019 0.35227 0.35445 0.35726 Alpha virt. eigenvalues -- 0.36150 0.36427 0.36675 0.36698 0.37235 Alpha virt. eigenvalues -- 0.37865 0.38199 0.38299 0.38849 0.39242 Alpha virt. eigenvalues -- 0.39550 0.40143 0.40355 0.41003 0.41237 Alpha virt. eigenvalues -- 0.41392 0.41887 0.42462 0.42786 0.43044 Alpha virt. eigenvalues -- 0.43487 0.44193 0.44632 0.44883 0.45455 Alpha virt. eigenvalues -- 0.45618 0.46046 0.46298 0.46988 0.47781 Alpha virt. eigenvalues -- 0.48021 0.49016 0.49142 0.50255 0.50331 Alpha virt. eigenvalues -- 0.51220 0.52085 0.52518 0.53412 0.53858 Alpha virt. eigenvalues -- 0.54131 0.54597 0.54902 0.55134 0.55852 Alpha virt. eigenvalues -- 0.57020 0.57198 0.57374 0.57748 0.58370 Alpha virt. eigenvalues -- 0.58615 0.58856 0.59172 0.59573 0.60200 Alpha virt. eigenvalues -- 0.60348 0.60670 0.61357 0.61636 0.62073 Alpha virt. eigenvalues -- 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eigenvalues -- 0.96425 0.97578 0.97634 0.97818 0.98499 Alpha virt. eigenvalues -- 0.99567 0.99778 0.99893 1.00202 1.00636 Alpha virt. eigenvalues -- 1.01301 1.01993 1.02672 1.03006 1.03758 Alpha virt. eigenvalues -- 1.04201 1.04241 1.05115 1.05524 1.05854 Alpha virt. eigenvalues -- 1.06322 1.06795 1.07318 1.07485 1.08159 Alpha virt. eigenvalues -- 1.09127 1.09565 1.11085 1.11678 1.12675 Alpha virt. eigenvalues -- 1.12956 1.13614 1.13792 1.14908 1.15858 Alpha virt. eigenvalues -- 1.17345 1.17881 1.18511 1.19270 1.22101 Alpha virt. eigenvalues -- 1.23195 1.24315 1.25275 1.26658 1.27357 Alpha virt. eigenvalues -- 1.27647 1.28043 1.28778 1.29453 1.30146 Alpha virt. eigenvalues -- 1.30888 1.31635 1.32602 1.33529 1.34321 Alpha virt. eigenvalues -- 1.34542 1.36056 1.36375 1.39034 1.40406 Alpha virt. eigenvalues -- 1.41143 1.42068 1.43090 1.43877 1.44185 Alpha virt. eigenvalues -- 1.45104 1.45521 1.46489 1.47210 1.48184 Alpha virt. eigenvalues -- 1.48610 1.49575 1.50434 1.50865 1.51193 Alpha virt. eigenvalues -- 1.51272 1.51664 1.51875 1.53511 1.53652 Alpha virt. eigenvalues -- 1.54438 1.55102 1.55469 1.55827 1.57033 Alpha virt. eigenvalues -- 1.57422 1.57646 1.58033 1.59310 1.59996 Alpha virt. eigenvalues -- 1.60606 1.61402 1.61743 1.62269 1.62739 Alpha virt. eigenvalues -- 1.63101 1.63737 1.64588 1.66060 1.66744 Alpha virt. eigenvalues -- 1.67326 1.67645 1.68460 1.68742 1.69134 Alpha virt. eigenvalues -- 1.69729 1.70023 1.70287 1.71536 1.71954 Alpha virt. eigenvalues -- 1.72676 1.73181 1.73909 1.74312 1.74739 Alpha virt. eigenvalues -- 1.75731 1.76170 1.76374 1.77072 1.77374 Alpha virt. eigenvalues -- 1.78438 1.79416 1.79720 1.80867 1.81374 Alpha virt. eigenvalues -- 1.82207 1.83416 1.84901 1.86444 1.87493 Alpha virt. eigenvalues -- 1.88525 1.88786 1.90476 1.90968 1.91171 Alpha virt. eigenvalues -- 1.91604 1.91853 1.92715 1.93106 1.94614 Alpha virt. eigenvalues -- 1.94833 1.95554 1.96211 1.96545 1.96754 Alpha virt. eigenvalues -- 1.97927 1.98160 1.98472 1.99675 2.00470 Alpha virt. eigenvalues -- 2.01537 2.02418 2.04825 2.05140 2.05600 Alpha virt. eigenvalues -- 2.05813 2.07411 2.07911 2.08176 2.08860 Alpha virt. eigenvalues -- 2.09134 2.09485 2.09513 2.10644 2.11893 Alpha virt. eigenvalues -- 2.12725 2.13368 2.14122 2.14491 2.15572 Alpha virt. eigenvalues -- 2.17752 2.18316 2.20462 2.20478 2.21926 Alpha virt. eigenvalues -- 2.22445 2.25154 2.26487 2.27017 2.27924 Alpha virt. eigenvalues -- 2.28762 2.29685 2.31021 2.31596 2.33277 Alpha virt. eigenvalues -- 2.34008 2.34905 2.35462 2.36406 2.38182 Alpha virt. eigenvalues -- 2.39688 2.40959 2.41578 2.43116 2.44508 Alpha virt. eigenvalues -- 2.44954 2.45627 2.45882 2.46290 2.47097 Alpha virt. eigenvalues -- 2.50770 2.53049 2.53981 2.56028 2.56988 Alpha virt. eigenvalues -- 2.59031 2.60186 2.61060 2.61226 2.61333 Alpha virt. eigenvalues -- 2.62329 2.63242 2.63421 2.63721 2.64534 Alpha virt. eigenvalues -- 2.65679 2.66172 2.67713 2.67749 2.68736 Alpha virt. eigenvalues -- 2.69505 2.70226 2.71050 2.71430 2.72421 Alpha virt. eigenvalues -- 2.73453 2.74075 2.74992 2.75657 2.76125 Alpha virt. eigenvalues -- 2.76751 2.76993 2.77331 2.78103 2.78807 Alpha virt. eigenvalues -- 2.80423 2.80631 2.81056 2.81807 2.82035 Alpha virt. eigenvalues -- 2.82733 2.82884 2.84305 2.84809 2.85281 Alpha virt. eigenvalues -- 2.86636 2.88160 2.89193 2.90143 2.90505 Alpha virt. eigenvalues -- 2.90843 2.92130 2.92599 2.92935 2.94198 Alpha virt. eigenvalues -- 2.95159 2.96008 2.96774 2.97359 2.98700 Alpha virt. eigenvalues -- 3.00373 3.01156 3.01742 3.02563 3.05265 Alpha virt. eigenvalues -- 3.06240 3.06649 3.07656 3.08114 3.09368 Alpha virt. eigenvalues -- 3.10699 3.13224 3.13596 3.13743 3.16793 Alpha virt. eigenvalues -- 3.17758 3.19151 3.19555 3.19998 3.20768 Alpha virt. eigenvalues -- 3.23175 3.24016 3.25903 3.27061 3.30445 Alpha virt. eigenvalues -- 3.34663 3.36497 3.37655 3.40858 3.42497 Alpha virt. eigenvalues -- 3.43462 3.47304 3.49827 3.52437 3.53632 Alpha virt. eigenvalues -- 3.54329 3.55235 3.57132 3.57880 3.61259 Alpha virt. eigenvalues -- 3.65973 3.67779 3.68934 3.69919 3.74367 Alpha virt. eigenvalues -- 3.77848 3.79126 3.80039 3.80795 3.82115 Alpha virt. eigenvalues -- 3.83033 3.84328 3.85702 3.87891 3.91002 Alpha virt. eigenvalues -- 3.92014 3.94416 3.95248 3.96758 3.97153 Alpha virt. eigenvalues -- 3.97821 3.98906 4.00619 4.01120 4.03360 Alpha virt. eigenvalues -- 4.04874 4.06002 4.07627 4.08955 4.12299 Alpha virt. eigenvalues -- 4.12591 4.15315 4.16997 4.19469 4.20344 Alpha virt. eigenvalues -- 4.22927 4.25384 4.36039 4.47190 4.47807 Alpha virt. eigenvalues -- 4.59956 4.61061 4.64664 4.80501 4.82373 Alpha virt. eigenvalues -- 4.84376 4.85872 4.88296 5.07509 5.09351 Alpha virt. eigenvalues -- 5.21341 5.43655 5.52607 5.72982 6.34027 Alpha virt. eigenvalues -- 6.39020 6.44741 6.52126 6.70544 6.80527 Alpha virt. eigenvalues -- 8.04540 17.30529 17.49373 17.54123 23.55898 Alpha virt. eigenvalues -- 23.58933 23.75513 23.76552 23.85158 23.85883 Alpha virt. eigenvalues -- 23.88221 23.90289 23.92348 23.93404 23.93759 Alpha virt. eigenvalues -- 23.94559 23.99627 24.00739 24.01289 24.04972 Alpha virt. eigenvalues -- 24.08137 24.08558 24.09416 24.15918 24.17123 Alpha virt. eigenvalues -- 24.44998 35.48328 35.53693 35.64495 35.68083 Alpha virt. eigenvalues -- 35.87999 50.01678 66.80011 66.83485 189.22798 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 19.183919 0.000426 0.000005 -0.035215 -0.022993 0.009513 2 F 0.000426 8.992708 0.000133 -0.001300 -0.004266 0.000168 3 F 0.000005 0.000133 9.156894 0.000532 0.000434 0.000072 4 O -0.035215 -0.001300 0.000532 7.893383 -0.003571 0.012706 5 N -0.022993 -0.004266 0.000434 -0.003571 7.299345 0.092708 6 N 0.009513 0.000168 0.000072 0.012706 0.092708 7.050186 7 N -0.001008 -0.000239 0.000331 -0.002606 0.035919 -0.026514 8 N -0.065628 -0.000328 -0.000023 0.071026 -0.002026 -0.012705 9 N 0.000046 0.000000 0.000000 -0.000000 -0.000000 0.000000 10 C 0.004310 -0.002321 0.000503 -0.001917 -0.081870 0.213269 11 C 0.013828 0.006754 -0.005974 -0.002110 -0.070276 -0.140419 12 C 0.081597 -0.113735 -0.002615 -0.108028 -0.593208 -0.656371 13 C 0.089960 -0.037900 -0.015822 0.422132 -0.100585 0.220007 14 C -0.097931 -0.035049 0.001956 0.254245 0.028002 -0.072461 15 C -0.196606 0.006868 -0.002574 -0.009119 -0.013585 -0.008661 16 C -2.323158 -0.032695 0.000395 -0.071193 -0.078983 -0.027510 17 C -4.151420 -0.000343 -0.000003 -0.012703 0.029219 -0.016502 18 C 3.812113 -0.000254 0.000030 -0.000735 0.034108 0.052926 19 C -0.022501 -0.000000 -0.000000 -0.000032 0.000092 -0.000140 20 C 0.280158 -0.000062 -0.000001 0.002960 0.009640 0.001169 21 C -0.413063 -0.000020 0.000000 -0.008673 0.004248 0.002696 22 C -0.152432 -0.000001 -0.000000 -0.000771 0.000668 0.000531 23 C -0.030229 -0.000001 -0.000000 -0.003365 -0.000757 -0.000576 24 C -0.012906 -0.000000 0.000001 0.009019 0.001111 -0.004532 25 C 0.623359 0.000015 -0.000007 -0.005597 -0.019918 0.002927 26 C -0.043436 -0.199639 -0.077180 -0.728039 -0.054806 0.270048 27 C 0.042870 0.074165 -0.215030 0.180344 0.368364 0.117845 28 C -0.004509 -0.007136 0.614778 0.165808 0.096247 -0.025683 29 C 0.004554 0.054202 -0.258857 0.016586 0.039298 0.045752 30 C -0.019392 -0.070319 0.041594 0.000309 -0.016325 -0.092157 31 C 0.065941 0.543319 -0.006112 -0.154401 -0.049339 0.112018 32 H 0.000185 -0.000041 -0.000019 0.000101 0.009508 -0.067009 33 H 0.003049 -0.004715 -0.000717 -0.000146 -0.084344 -0.017257 34 H 0.031763 -0.001963 0.001101 0.108991 -0.027671 0.052025 35 H -0.027934 -0.010650 0.000135 0.029637 0.000914 -0.007520 36 H -0.186943 0.000009 0.000000 -0.000398 -0.000348 0.000180 37 H 0.042772 -0.000002 0.000000 -0.000128 -0.000050 0.000039 38 H -0.001669 0.000000 0.000000 0.000028 0.000014 0.000007 39 H -0.000047 -0.000000 -0.000000 0.000060 0.000139 0.000179 40 H 0.001653 0.000057 0.000006 0.005052 -0.000526 -0.004287 41 H -0.000388 0.000864 -0.027181 0.009292 0.002330 -0.010703 42 H -0.000031 0.001308 -0.023658 -0.000133 0.000200 0.000390 43 H 0.000189 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0.284720 0.005570 0.000000 -0.221341 6.311362 -0.365168 12 C 0.070938 0.565908 -0.000001 -0.152487 -0.365168 18.930801 13 C 0.013397 -0.695285 -0.000006 0.102613 -0.242958 -6.320030 14 C 0.010711 -0.258475 0.000031 0.012855 -0.009189 2.134508 15 C 0.002498 0.232255 -0.000001 -0.001455 -0.036560 -0.211646 16 C -0.000346 -0.113825 -0.000257 -0.022391 0.053891 1.942207 17 C 0.000929 0.259125 0.000059 -0.007369 -0.010730 0.196311 18 C -0.001006 -0.213393 -0.006575 0.011251 0.013561 -0.883450 19 C 0.000004 -0.002653 -0.744301 -0.000130 -0.000102 0.000901 20 C 0.000022 -0.360833 0.041208 0.003210 -0.001804 0.066589 21 C -0.000016 -0.151070 0.028012 0.000178 -0.000387 -0.033034 22 C -0.000009 -0.059879 -0.023974 0.000685 -0.000334 -0.001068 23 C 0.000008 0.019656 0.940620 -0.000361 0.000034 0.004668 24 C -0.000026 0.086115 0.002571 -0.003103 0.002782 -0.001663 25 C -0.000353 0.286599 0.024784 -0.000107 0.007169 -0.014787 26 C -0.025919 -0.266393 -0.000001 0.046884 -0.114833 -3.482296 27 C 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-0.000000 0.000014 0.003872 -0.020091 44 H 0.000041 -0.000016 -0.000008 -0.000434 0.002531 0.000223 45 H -0.001386 0.000088 0.000011 -0.003459 -0.002341 -0.000211 46 H 0.000121 -0.000036 0.000400 -0.008273 -0.006477 -0.000065 47 H -0.000206 0.000024 -0.000113 0.004103 0.001542 0.000176 48 H -0.000041 0.000002 -0.000010 0.000582 0.002970 -0.000634 43 44 45 46 47 48 1 S 0.000189 -0.023943 -0.090373 0.011882 -0.029169 -0.015789 2 F -0.015650 -0.017743 -0.001525 -0.002045 0.002479 -0.002902 3 F 0.001653 -0.000002 -0.000102 -0.000035 -0.000107 -0.000468 4 O -0.000235 0.010214 -0.004762 0.006178 0.002084 0.000404 5 N -0.001687 -0.081408 0.037101 -0.003678 0.000821 0.001539 6 N -0.000743 0.005345 -0.004525 0.001841 -0.000372 -0.000876 7 N -0.000057 0.002514 0.006476 0.000010 0.000030 0.000214 8 N -0.000101 -0.000428 0.002556 0.017837 -0.010250 0.017446 9 N -0.000000 -0.000000 -0.000002 0.000003 -0.000000 0.000000 10 C -0.000133 -0.021513 -0.008767 -0.000594 0.000261 -0.000093 11 C 0.003496 -0.025006 0.028908 0.000892 -0.000895 -0.005104 12 C -0.006347 0.400420 0.439235 0.000050 -0.016908 -0.020211 13 C 0.018982 -0.044157 -0.171144 -0.117166 0.031610 -0.074485 14 C -0.006590 -0.182164 0.151577 0.075650 -0.077746 -0.132716 15 C 0.003720 0.034057 -0.049108 0.386482 0.507462 0.464986 16 C -0.012575 0.098606 -0.028435 -0.045418 0.039550 -0.011242 17 C 0.000068 0.036515 0.085242 -0.025600 0.047221 0.006956 18 C -0.000873 -0.108655 -0.041969 0.057481 -0.116388 0.018983 19 C 0.000000 0.000066 0.001346 -0.000500 0.000157 -0.000021 20 C -0.000039 -0.008279 0.016430 0.009900 -0.002631 0.000254 21 C -0.000022 -0.005597 0.019339 0.005826 -0.003224 0.001036 22 C -0.000001 -0.001483 0.005470 0.001429 0.000332 -0.000121 23 C 0.000001 0.000364 0.002296 0.001186 -0.000491 -0.000160 24 C 0.000023 0.001183 -0.000628 -0.009885 0.001822 -0.000097 25 C 0.000086 0.002861 -0.033615 0.006156 -0.005302 -0.002085 26 C 0.000488 0.068348 -0.139512 -0.059846 0.040680 0.035388 27 C 0.087833 -0.012992 0.002979 0.034085 0.000542 0.004162 28 C 0.104662 -0.019592 0.024471 0.004842 0.009655 -0.032372 29 C -0.212410 0.033604 -0.014903 0.004107 -0.001196 0.002552 30 C 0.807588 -0.079608 0.020543 -0.011994 -0.003384 0.046223 31 C -0.492471 0.266465 -0.104121 -0.023731 -0.030088 0.060473 32 H 0.000008 -0.000104 -0.000640 -0.000072 0.000023 0.000011 33 H 0.000483 -0.019762 0.003934 0.000269 -0.000338 -0.001287 34 H -0.001100 0.003737 -0.000219 0.025153 -0.014639 -0.007830 35 H -0.001476 -0.036995 0.031870 0.017480 -0.044764 -0.005972 36 H -0.000001 0.000602 0.001412 0.000212 0.000010 0.000396 37 H 0.000000 0.000041 -0.001386 0.000121 -0.000206 -0.000041 38 H 0.000000 -0.000016 0.000088 -0.000036 0.000024 0.000002 39 H -0.000000 -0.000008 0.000011 0.000400 -0.000113 -0.000010 40 H 0.000014 -0.000434 -0.003459 -0.008273 0.004103 0.000582 41 H 0.003872 0.002531 -0.002341 -0.006477 0.001542 0.002970 42 H -0.020091 0.000223 -0.000211 -0.000065 0.000176 -0.000634 43 H 0.491932 -0.001564 0.000515 -0.000120 0.000266 -0.000352 44 H -0.001564 0.558333 -0.070782 -0.002234 0.003940 0.000734 45 H 0.000515 -0.070782 0.581288 0.002280 -0.004714 0.000437 46 H -0.000120 -0.002234 0.002280 0.500974 -0.034341 -0.027773 47 H 0.000266 0.003940 -0.004714 -0.034341 0.553833 -0.023514 48 H -0.000352 0.000734 0.000437 -0.027773 -0.023514 0.540799 Mulliken charges: 1 1 S -0.335384 2 F -0.120631 3 F -0.184065 4 O -0.045910 5 N 0.220252 6 N -0.067026 7 N -0.210426 8 N 0.429529 9 N -0.252462 10 C -0.034260 11 C -0.148905 12 C -1.227083 13 C 0.375022 14 C -0.070887 15 C -0.801965 16 C 0.310569 17 C 0.041748 18 C -0.564208 19 C -1.830697 20 C 0.931028 21 C -0.396088 22 C -0.685018 23 C 2.219123 24 C -0.761139 25 C -0.035764 26 C 0.959911 27 C -0.080940 28 C -0.544890 29 C 0.129608 30 C -0.258809 31 C -0.937138 32 H 0.205531 33 H 0.232944 34 H 0.391012 35 H 0.266181 36 H 0.339091 37 H 0.136104 38 H 0.233034 39 H 0.243823 40 H 0.118411 41 H 0.231916 42 H 0.245966 43 H 0.248763 44 H 0.233766 45 H 0.311438 46 H 0.207157 47 H 0.172159 48 H 0.159606 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.335384 2 F -0.120631 3 F -0.184065 4 O 0.345102 5 N 0.220252 6 N -0.067026 7 N -0.210426 8 N 0.429529 9 N -0.252462 10 C 0.171271 11 C 0.084039 12 C -0.681880 13 C 0.375022 14 C 0.195295 15 C -0.263043 16 C 0.310569 17 C 0.380839 18 C -0.564208 19 C -1.830697 20 C 0.931028 21 C -0.259983 22 C -0.451984 23 C 2.219123 24 C -0.517316 25 C 0.082647 26 C 0.959911 27 C 0.150976 28 C -0.544890 29 C 0.375573 30 C -0.010045 31 C -0.937138 Electronic spatial extent (au): = 100279.5339 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -12.3993 Y= 1.0002 Z= -3.1340 Tot= 12.8283 Quadrupole moment (field-independent basis, Debye-Ang): XX= -206.9192 YY= -199.6794 ZZ= -238.3252 XY= -99.8699 XZ= -91.5520 YZ= -1.8797 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.0554 YY= 15.2952 ZZ= -23.3506 XY= -99.8699 XZ= -91.5520 YZ= -1.8797 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -315.6500 YYY= -5268.2127 ZZZ= -4005.9952 XYY= -1033.4587 XXY= -1719.5644 XXZ= -1238.2078 XZZ= -1026.2770 YZZ= -1537.4163 YYZ= -1190.2229 XYZ= -556.3615 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4167.1290 YYYY= -97555.1650 ZZZZ= -60639.0014 XXXY= -2262.9769 XXXZ= -2873.6025 YYYX= -12109.3394 YYYZ= -27553.3469 ZZZX= -12729.0105 ZZZY= -23857.6963 XXYY= -16581.9376 XXZZ= -11161.7945 YYZZ= -21718.8003 XXYZ= -8500.6066 YYXZ= -4930.3565 ZZXY= -5380.2805 N-N= 3.100700051846D+03 E-N=-1.040913139414D+04 KE= 1.789675406955D+03 1\1\GINC-JACOL-X399-AORUS-GAMING-7\FOpt\RB3LYP\6-311++G(d,p)\C22H17F2N 5O1S1\JACOL\16-Feb-2024\0\\# b3lyp/6-311++g(d,p) nosymm opt freq scrf( cpcm, solvent=dmso)\\gaussian input\\0,1\S,-2.9346753389,8.0801482055, 6.7669978972\F,-1.99003133,10.8033424016,2.7254717754\F,2.4298458405,9 .2692558966,-0.0519811325\O,1.1115965226,8.452817934,4.4967419713\N,1. 1092757349,11.3026807369,5.0505751215\N,2.1294243848,11.1157231043,5.9 312681574\N,2.6176531944,12.8046669821,4.5116543136\N,-0.4822567063,7. 3761088013,6.5226668874\N,3.7242063334,4.0262929919,11.9547479176\C,3. 0059215904,12.0351499951,5.5661725691\C,1.4223494347,12.315741953,4.21 74663606\C,-0.0941621074,10.4831634102,5.1002241556\C,-0.0379520032,9. 2206508887,4.181955312\C,-1.3425174395,8.3674082949,4.4093376574\C,-1. 4048990864,7.1342922229,3.4848832283\C,-1.4531239096,7.9271654355,5.85 03431494\C,-2.1520443801,7.3476271103,8.1175094904\C,-0.84976746,7.042 6695832,7.8152553576\C,2.9537493967,4.5366628757,11.2588179561\C,0.129 1886172,6.4038964811,8.7120583451\C,-0.124637385,6.2659200508,10.08729 90297\C,0.7945747633,5.6542674661,10.9245093957\C,2.0022176753,5.16636 01872,10.3997788982\C,2.2706113261,5.3017839794,9.0297750145\C,1.34202 78499,5.9143915458,8.200849338\C,0.0899211345,9.6369004534,2.712221360 5\C,1.212271044,9.2621846735,1.9662063256\C,1.3225870239,9.6515932549, 0.6425877711\C,0.3615769141,10.4090164834,-0.0041056068\C,-0.761612037 7,10.790366644,0.7249486388\C,-0.8712570913,10.4025348652,2.0494770857 \H,3.9482103415,12.1584125426,6.0784358809\H,0.7644106954,12.663584247 9,3.4367594312\H,0.9253994312,7.9807118369,5.3308151488\H,-2.198138814 1,9.0068536369,4.1889534322\H,-2.6946628524,7.1765958841,9.0331564756\ H,-1.0429537036,6.6474536816,10.5151560736\H,0.5859698999,5.5573254048 ,11.9824236908\H,3.2003855205,4.9264604023,8.6209934607\H,1.5520320642 ,6.0105419075,7.1443184389\H,1.9883085768,8.6676121663,2.4257382513\H, 0.4847219884,10.6921296757,-1.0412641292\H,-1.5486332011,11.3825527288 ,0.2759461601\H,-0.9453002819,11.1090196238,4.835892715\H,-0.208814443 9,10.169863326,6.1362279413\H,-0.5464122106,6.4811413314,3.6479026827\ H,-2.3144791471,6.5651317438,3.6860711056\H,-1.4194653685,7.4368349511 ,2.4367204989\\Version=ES64L-G16RevA.03\HF=-1795.8272267\RMSD=7.486e-0 9\RMSF=5.735e-06\Dipole=-4.8782798,0.3935202,-1.2330168\Quadrupole=5.9 889769,11.37161,-17.360587,-74.2508475,-68.0666673,-1.3975278\PG=C01 [ X(C22H17F2N5O1S1)]\\@ The cat could very well be man's best friend but would never stoop to admitting it. -- Doug Larson Job cpu time: 1 days 4 hours 13 minutes 43.6 seconds. Elapsed time: 0 days 7 hours 4 minutes 5.5 seconds. File lengths (MBytes): RWF= 555 Int= 0 D2E= 0 Chk= 51 Scr= 1 Normal termination of Gaussian 16 at Fri Feb 16 05:26:30 2024. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311++G(d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,15=1,40=1/2; 3/5=4,6=6,7=1111,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10; 10/6=1,31=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1,30=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/tmp/Gau-94581.chk" -------------- gaussian input -------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). S,0,-2.9346753389,8.0801482055,6.7669978972 F,0,-1.99003133,10.8033424016,2.7254717754 F,0,2.4298458405,9.2692558966,-0.0519811325 O,0,1.1115965226,8.452817934,4.4967419713 N,0,1.1092757349,11.3026807369,5.0505751215 N,0,2.1294243848,11.1157231043,5.9312681574 N,0,2.6176531944,12.8046669821,4.5116543136 N,0,-0.4822567063,7.3761088013,6.5226668874 N,0,3.7242063334,4.0262929919,11.9547479176 C,0,3.0059215904,12.0351499951,5.5661725691 C,0,1.4223494347,12.315741953,4.2174663606 C,0,-0.0941621074,10.4831634102,5.1002241556 C,0,-0.0379520032,9.2206508887,4.181955312 C,0,-1.3425174395,8.3674082949,4.4093376574 C,0,-1.4048990864,7.1342922229,3.4848832283 C,0,-1.4531239096,7.9271654355,5.8503431494 C,0,-2.1520443801,7.3476271103,8.1175094904 C,0,-0.84976746,7.0426695832,7.8152553576 C,0,2.9537493967,4.5366628757,11.2588179561 C,0,0.1291886172,6.4038964811,8.7120583451 C,0,-0.124637385,6.2659200508,10.0872990297 C,0,0.7945747633,5.6542674661,10.9245093957 C,0,2.0022176753,5.1663601872,10.3997788982 C,0,2.2706113261,5.3017839794,9.0297750145 C,0,1.3420278499,5.9143915458,8.200849338 C,0,0.0899211345,9.6369004534,2.7122213605 C,0,1.212271044,9.2621846735,1.9662063256 C,0,1.3225870239,9.6515932549,0.6425877711 C,0,0.3615769141,10.4090164834,-0.0041056068 C,0,-0.7616120377,10.790366644,0.7249486388 C,0,-0.8712570913,10.4025348652,2.0494770857 H,0,3.9482103415,12.1584125426,6.0784358809 H,0,0.7644106954,12.6635842479,3.4367594312 H,0,0.9253994312,7.9807118369,5.3308151488 H,0,-2.1981388141,9.0068536369,4.1889534322 H,0,-2.6946628524,7.1765958841,9.0331564756 H,0,-1.0429537036,6.6474536816,10.5151560736 H,0,0.5859698999,5.5573254048,11.9824236908 H,0,3.2003855205,4.9264604023,8.6209934607 H,0,1.5520320642,6.0105419075,7.1443184389 H,0,1.9883085768,8.6676121663,2.4257382513 H,0,0.4847219884,10.6921296757,-1.0412641292 H,0,-1.5486332011,11.3825527288,0.2759461601 H,0,-0.9453002819,11.1090196238,4.835892715 H,0,-0.2088144439,10.169863326,6.1362279413 H,0,-0.5464122106,6.4811413314,3.6479026827 H,0,-2.3144791471,6.5651317438,3.6860711056 H,0,-1.4194653685,7.4368349511,2.4367204989 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,16) 1.7489 calculate D2E/DX2 analytically ! ! R2 R(1,17) 1.7242 calculate D2E/DX2 analytically ! ! R3 R(2,31) 1.3672 calculate D2E/DX2 analytically ! ! R4 R(3,28) 1.3618 calculate D2E/DX2 analytically ! ! R5 R(4,13) 1.4178 calculate D2E/DX2 analytically ! ! R6 R(4,34) 0.9763 calculate D2E/DX2 analytically ! ! R7 R(5,6) 1.3606 calculate D2E/DX2 analytically ! ! R8 R(5,11) 1.3485 calculate D2E/DX2 analytically ! ! R9 R(5,12) 1.4568 calculate D2E/DX2 analytically ! ! R10 R(6,10) 1.3217 calculate D2E/DX2 analytically ! ! R11 R(7,10) 1.362 calculate D2E/DX2 analytically ! ! R12 R(7,11) 1.3245 calculate D2E/DX2 analytically ! ! R13 R(8,16) 1.3032 calculate D2E/DX2 analytically ! ! R14 R(8,18) 1.3846 calculate D2E/DX2 analytically ! ! R15 R(9,19) 1.1569 calculate D2E/DX2 analytically ! ! R16 R(10,32) 1.0796 calculate D2E/DX2 analytically ! ! R17 R(11,33) 1.0786 calculate D2E/DX2 analytically ! ! R18 R(12,13) 1.5622 calculate D2E/DX2 analytically ! ! R19 R(12,44) 1.089 calculate D2E/DX2 analytically ! ! R20 R(12,45) 1.0884 calculate D2E/DX2 analytically ! ! R21 R(13,14) 1.5753 calculate D2E/DX2 analytically ! ! R22 R(13,26) 1.5329 calculate D2E/DX2 analytically ! ! R23 R(14,15) 1.5424 calculate D2E/DX2 analytically ! ! R24 R(14,16) 1.5108 calculate D2E/DX2 analytically ! ! R25 R(14,35) 1.0907 calculate D2E/DX2 analytically ! ! R26 R(15,46) 1.091 calculate D2E/DX2 analytically ! ! R27 R(15,47) 1.0917 calculate D2E/DX2 analytically ! ! R28 R(15,48) 1.091 calculate D2E/DX2 analytically ! ! R29 R(17,18) 1.3712 calculate D2E/DX2 analytically ! ! R30 R(17,36) 1.078 calculate D2E/DX2 analytically ! ! R31 R(18,20) 1.4733 calculate D2E/DX2 analytically ! ! R32 R(19,23) 1.4282 calculate D2E/DX2 analytically ! ! R33 R(20,21) 1.4053 calculate D2E/DX2 analytically ! ! R34 R(20,25) 1.4043 calculate D2E/DX2 analytically ! ! R35 R(21,22) 1.3856 calculate D2E/DX2 analytically ! ! R36 R(21,37) 1.0826 calculate D2E/DX2 analytically ! ! R37 R(22,23) 1.4042 calculate D2E/DX2 analytically ! ! R38 R(22,38) 1.0826 calculate D2E/DX2 analytically ! ! R39 R(23,24) 1.4026 calculate D2E/DX2 analytically ! ! R40 R(24,25) 1.3873 calculate D2E/DX2 analytically ! ! R41 R(24,39) 1.0828 calculate D2E/DX2 analytically ! ! R42 R(25,40) 1.0815 calculate D2E/DX2 analytically ! ! R43 R(26,27) 1.3988 calculate D2E/DX2 analytically ! ! R44 R(26,31) 1.3962 calculate D2E/DX2 analytically ! ! R45 R(27,28) 1.3841 calculate D2E/DX2 analytically ! ! R46 R(27,41) 1.0802 calculate D2E/DX2 analytically ! ! R47 R(28,29) 1.384 calculate D2E/DX2 analytically ! ! R48 R(29,30) 1.3923 calculate D2E/DX2 analytically ! ! R49 R(29,42) 1.0821 calculate D2E/DX2 analytically ! ! R50 R(30,31) 1.3845 calculate D2E/DX2 analytically ! ! R51 R(30,43) 1.0824 calculate D2E/DX2 analytically ! ! A1 A(16,1,17) 89.3612 calculate D2E/DX2 analytically ! ! A2 A(13,4,34) 107.2729 calculate D2E/DX2 analytically ! ! A3 A(6,5,11) 109.2113 calculate D2E/DX2 analytically ! ! A4 A(6,5,12) 121.3327 calculate D2E/DX2 analytically ! ! A5 A(11,5,12) 129.454 calculate D2E/DX2 analytically ! ! A6 A(5,6,10) 102.8755 calculate D2E/DX2 analytically ! ! A7 A(10,7,11) 102.7489 calculate D2E/DX2 analytically ! ! A8 A(16,8,18) 112.6888 calculate D2E/DX2 analytically ! ! A9 A(6,10,7) 114.7 calculate D2E/DX2 analytically ! ! A10 A(6,10,32) 121.8146 calculate D2E/DX2 analytically ! ! A11 A(7,10,32) 123.484 calculate D2E/DX2 analytically ! ! A12 A(5,11,7) 110.4638 calculate D2E/DX2 analytically ! ! A13 A(5,11,33) 123.2191 calculate D2E/DX2 analytically ! ! A14 A(7,11,33) 126.3138 calculate D2E/DX2 analytically ! ! A15 A(5,12,13) 113.8835 calculate D2E/DX2 analytically ! ! A16 A(5,12,44) 108.3041 calculate D2E/DX2 analytically ! ! A17 A(5,12,45) 106.343 calculate D2E/DX2 analytically ! ! A18 A(13,12,44) 110.4813 calculate D2E/DX2 analytically ! ! A19 A(13,12,45) 109.3099 calculate D2E/DX2 analytically ! ! A20 A(44,12,45) 108.3085 calculate D2E/DX2 analytically ! ! A21 A(4,13,12) 109.6549 calculate D2E/DX2 analytically ! ! A22 A(4,13,14) 110.2472 calculate D2E/DX2 analytically ! ! A23 A(4,13,26) 106.996 calculate D2E/DX2 analytically ! ! A24 A(12,13,14) 108.8503 calculate D2E/DX2 analytically ! ! A25 A(12,13,26) 110.313 calculate D2E/DX2 analytically ! ! A26 A(14,13,26) 110.7662 calculate D2E/DX2 analytically ! ! A27 A(13,14,15) 112.3336 calculate D2E/DX2 analytically ! ! A28 A(13,14,16) 110.8626 calculate D2E/DX2 analytically ! ! A29 A(13,14,35) 107.6345 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 109.6174 calculate D2E/DX2 analytically ! ! A31 A(15,14,35) 108.4141 calculate D2E/DX2 analytically ! ! A32 A(16,14,35) 107.8266 calculate D2E/DX2 analytically ! ! A33 A(14,15,46) 110.9315 calculate D2E/DX2 analytically ! ! A34 A(14,15,47) 109.8801 calculate D2E/DX2 analytically ! ! A35 A(14,15,48) 110.7716 calculate D2E/DX2 analytically ! ! A36 A(46,15,47) 108.4197 calculate D2E/DX2 analytically ! ! A37 A(46,15,48) 108.6675 calculate D2E/DX2 analytically ! ! A38 A(47,15,48) 108.0892 calculate D2E/DX2 analytically ! ! A39 A(1,16,8) 113.4343 calculate D2E/DX2 analytically ! ! A40 A(1,16,14) 122.4419 calculate D2E/DX2 analytically ! ! A41 A(8,16,14) 124.1078 calculate D2E/DX2 analytically ! ! A42 A(1,17,18) 110.6654 calculate D2E/DX2 analytically ! ! A43 A(1,17,36) 120.2794 calculate D2E/DX2 analytically ! ! A44 A(18,17,36) 129.0489 calculate D2E/DX2 analytically ! ! A45 A(8,18,17) 113.8478 calculate D2E/DX2 analytically ! ! A46 A(8,18,20) 119.7559 calculate D2E/DX2 analytically ! ! A47 A(17,18,20) 126.3913 calculate D2E/DX2 analytically ! ! A48 A(18,20,21) 121.2148 calculate D2E/DX2 analytically ! ! A49 A(18,20,25) 120.2271 calculate D2E/DX2 analytically ! ! A50 A(21,20,25) 118.5578 calculate D2E/DX2 analytically ! ! A51 A(20,21,22) 120.9852 calculate D2E/DX2 analytically ! ! A52 A(20,21,37) 120.3581 calculate D2E/DX2 analytically ! ! A53 A(22,21,37) 118.6536 calculate D2E/DX2 analytically ! ! A54 A(21,22,23) 119.8756 calculate D2E/DX2 analytically ! ! A55 A(21,22,38) 120.1399 calculate D2E/DX2 analytically ! ! A56 A(23,22,38) 119.9835 calculate D2E/DX2 analytically ! ! A57 A(19,23,22) 120.0926 calculate D2E/DX2 analytically ! ! A58 A(19,23,24) 120.1703 calculate D2E/DX2 analytically ! ! A59 A(22,23,24) 119.7371 calculate D2E/DX2 analytically ! ! A60 A(23,24,25) 119.8789 calculate D2E/DX2 analytically ! ! A61 A(23,24,39) 119.9732 calculate D2E/DX2 analytically ! ! A62 A(25,24,39) 120.1478 calculate D2E/DX2 analytically ! ! A63 A(20,25,24) 120.9646 calculate D2E/DX2 analytically ! ! A64 A(20,25,40) 119.4962 calculate D2E/DX2 analytically ! ! A65 A(24,25,40) 119.5379 calculate D2E/DX2 analytically ! ! A66 A(13,26,27) 120.3677 calculate D2E/DX2 analytically ! ! A67 A(13,26,31) 123.135 calculate D2E/DX2 analytically ! ! A68 A(27,26,31) 116.4952 calculate D2E/DX2 analytically ! ! A69 A(26,27,28) 119.9074 calculate D2E/DX2 analytically ! ! A70 A(26,27,41) 119.8009 calculate D2E/DX2 analytically ! ! A71 A(28,27,41) 120.2915 calculate D2E/DX2 analytically ! ! A72 A(3,28,27) 118.2645 calculate D2E/DX2 analytically ! ! A73 A(3,28,29) 118.6787 calculate D2E/DX2 analytically ! ! A74 A(27,28,29) 123.0568 calculate D2E/DX2 analytically ! ! A75 A(28,29,30) 117.735 calculate D2E/DX2 analytically ! ! A76 A(28,29,42) 120.7976 calculate D2E/DX2 analytically ! ! A77 A(30,29,42) 121.4674 calculate D2E/DX2 analytically ! ! A78 A(29,30,31) 119.2168 calculate D2E/DX2 analytically ! ! A79 A(29,30,43) 121.2775 calculate D2E/DX2 analytically ! ! A80 A(31,30,43) 119.5057 calculate D2E/DX2 analytically ! ! A81 A(2,31,26) 119.3013 calculate D2E/DX2 analytically ! ! A82 A(2,31,30) 117.1102 calculate D2E/DX2 analytically ! ! A83 A(26,31,30) 123.5885 calculate D2E/DX2 analytically ! ! A84 L(9,19,23,38,-1) 179.9896 calculate D2E/DX2 analytically ! ! A85 L(9,19,23,38,-2) 180.0236 calculate D2E/DX2 analytically ! ! D1 D(17,1,16,8) -0.0594 calculate D2E/DX2 analytically ! ! D2 D(17,1,16,14) 178.5463 calculate D2E/DX2 analytically ! ! D3 D(16,1,17,18) 0.3363 calculate D2E/DX2 analytically ! ! D4 D(16,1,17,36) -178.8309 calculate D2E/DX2 analytically ! ! D5 D(34,4,13,12) 75.9636 calculate D2E/DX2 analytically ! ! D6 D(34,4,13,14) -43.8663 calculate D2E/DX2 analytically ! ! D7 D(34,4,13,26) -164.3911 calculate D2E/DX2 analytically ! ! D8 D(11,5,6,10) -0.2374 calculate D2E/DX2 analytically ! ! D9 D(12,5,6,10) -179.7587 calculate D2E/DX2 analytically ! ! D10 D(6,5,11,7) 0.2311 calculate D2E/DX2 analytically ! ! D11 D(6,5,11,33) -179.1375 calculate D2E/DX2 analytically ! ! D12 D(12,5,11,7) 179.7015 calculate D2E/DX2 analytically ! ! D13 D(12,5,11,33) 0.3329 calculate D2E/DX2 analytically ! ! D14 D(6,5,12,13) -92.3419 calculate D2E/DX2 analytically ! ! D15 D(6,5,12,44) 144.3227 calculate D2E/DX2 analytically ! ! D16 D(6,5,12,45) 28.1033 calculate D2E/DX2 analytically ! ! D17 D(11,5,12,13) 88.2436 calculate D2E/DX2 analytically ! ! D18 D(11,5,12,44) -35.0918 calculate D2E/DX2 analytically ! ! D19 D(11,5,12,45) -151.3112 calculate D2E/DX2 analytically ! ! D20 D(5,6,10,7) 0.1748 calculate D2E/DX2 analytically ! ! D21 D(5,6,10,32) 179.7579 calculate D2E/DX2 analytically ! ! D22 D(11,7,10,6) -0.0424 calculate D2E/DX2 analytically ! ! D23 D(11,7,10,32) -179.6176 calculate D2E/DX2 analytically ! ! D24 D(10,7,11,5) -0.1154 calculate D2E/DX2 analytically ! ! D25 D(10,7,11,33) 179.2291 calculate D2E/DX2 analytically ! ! D26 D(18,8,16,1) -0.2358 calculate D2E/DX2 analytically ! ! D27 D(18,8,16,14) -178.8146 calculate D2E/DX2 analytically ! ! D28 D(16,8,18,17) 0.5089 calculate D2E/DX2 analytically ! ! D29 D(16,8,18,20) 179.7397 calculate D2E/DX2 analytically ! ! D30 D(5,12,13,4) 55.0131 calculate D2E/DX2 analytically ! ! D31 D(5,12,13,14) 175.6934 calculate D2E/DX2 analytically ! ! D32 D(5,12,13,26) -62.5796 calculate D2E/DX2 analytically ! ! D33 D(44,12,13,4) 177.1563 calculate D2E/DX2 analytically ! ! D34 D(44,12,13,14) -62.1634 calculate D2E/DX2 analytically ! ! D35 D(44,12,13,26) 59.5636 calculate D2E/DX2 analytically ! ! D36 D(45,12,13,4) -63.7529 calculate D2E/DX2 analytically ! ! D37 D(45,12,13,14) 56.9274 calculate D2E/DX2 analytically ! ! D38 D(45,12,13,26) 178.6544 calculate D2E/DX2 analytically ! ! D39 D(4,13,14,15) -62.6569 calculate D2E/DX2 analytically ! ! D40 D(4,13,14,16) 60.3677 calculate D2E/DX2 analytically ! ! D41 D(4,13,14,35) 178.0728 calculate D2E/DX2 analytically ! ! D42 D(12,13,14,15) 177.0278 calculate D2E/DX2 analytically ! ! D43 D(12,13,14,16) -59.9476 calculate D2E/DX2 analytically ! ! D44 D(12,13,14,35) 57.7576 calculate D2E/DX2 analytically ! ! D45 D(26,13,14,15) 55.577 calculate D2E/DX2 analytically ! ! D46 D(26,13,14,16) 178.6016 calculate D2E/DX2 analytically ! ! D47 D(26,13,14,35) -63.6932 calculate D2E/DX2 analytically ! ! D48 D(4,13,26,27) -0.9395 calculate D2E/DX2 analytically ! ! D49 D(4,13,26,31) 179.6093 calculate D2E/DX2 analytically ! ! D50 D(12,13,26,27) 118.2816 calculate D2E/DX2 analytically ! ! D51 D(12,13,26,31) -61.1695 calculate D2E/DX2 analytically ! ! D52 D(14,13,26,27) -121.1329 calculate D2E/DX2 analytically ! ! D53 D(14,13,26,31) 59.416 calculate D2E/DX2 analytically ! ! D54 D(13,14,15,46) 59.2616 calculate D2E/DX2 analytically ! ! D55 D(13,14,15,47) 179.1327 calculate D2E/DX2 analytically ! ! D56 D(13,14,15,48) -61.5083 calculate D2E/DX2 analytically ! ! D57 D(16,14,15,46) -64.4601 calculate D2E/DX2 analytically ! ! D58 D(16,14,15,47) 55.411 calculate D2E/DX2 analytically ! ! D59 D(16,14,15,48) 174.77 calculate D2E/DX2 analytically ! ! D60 D(35,14,15,46) 178.075 calculate D2E/DX2 analytically ! ! D61 D(35,14,15,47) -62.0539 calculate D2E/DX2 analytically ! ! D62 D(35,14,15,48) 57.3051 calculate D2E/DX2 analytically ! ! D63 D(13,14,16,1) 133.0935 calculate D2E/DX2 analytically ! ! D64 D(13,14,16,8) -48.4516 calculate D2E/DX2 analytically ! ! D65 D(15,14,16,1) -102.3263 calculate D2E/DX2 analytically ! ! D66 D(15,14,16,8) 76.1286 calculate D2E/DX2 analytically ! ! D67 D(35,14,16,1) 15.5056 calculate D2E/DX2 analytically ! ! D68 D(35,14,16,8) -166.0395 calculate D2E/DX2 analytically ! ! D69 D(1,17,18,8) -0.5424 calculate D2E/DX2 analytically ! ! D70 D(1,17,18,20) -179.7129 calculate D2E/DX2 analytically ! ! D71 D(36,17,18,8) 178.5315 calculate D2E/DX2 analytically ! ! D72 D(36,17,18,20) -0.639 calculate D2E/DX2 analytically ! ! D73 D(8,18,20,21) 168.6734 calculate D2E/DX2 analytically ! ! D74 D(8,18,20,25) -11.5138 calculate D2E/DX2 analytically ! ! D75 D(17,18,20,21) -12.2006 calculate D2E/DX2 analytically ! ! D76 D(17,18,20,25) 167.6122 calculate D2E/DX2 analytically ! ! D77 D(18,20,21,22) 179.452 calculate D2E/DX2 analytically ! ! D78 D(18,20,21,37) -1.1984 calculate D2E/DX2 analytically ! ! D79 D(25,20,21,22) -0.3638 calculate D2E/DX2 analytically ! ! D80 D(25,20,21,37) 178.9858 calculate D2E/DX2 analytically ! ! D81 D(18,20,25,24) -179.5402 calculate D2E/DX2 analytically ! ! D82 D(18,20,25,40) 0.042 calculate D2E/DX2 analytically ! ! D83 D(21,20,25,24) 0.2776 calculate D2E/DX2 analytically ! ! D84 D(21,20,25,40) 179.8597 calculate D2E/DX2 analytically ! ! D85 D(20,21,22,23) 0.2212 calculate D2E/DX2 analytically ! ! D86 D(20,21,22,38) 179.8572 calculate D2E/DX2 analytically ! ! D87 D(37,21,22,23) -179.1392 calculate D2E/DX2 analytically ! ! D88 D(37,21,22,38) 0.4967 calculate D2E/DX2 analytically ! ! D89 D(21,22,23,19) 179.9186 calculate D2E/DX2 analytically ! ! D90 D(21,22,23,24) 0.0135 calculate D2E/DX2 analytically ! ! D91 D(38,22,23,19) 0.2821 calculate D2E/DX2 analytically ! ! D92 D(38,22,23,24) -179.623 calculate D2E/DX2 analytically ! ! D93 D(19,23,24,25) 179.9967 calculate D2E/DX2 analytically ! ! D94 D(19,23,24,39) 0.128 calculate D2E/DX2 analytically ! ! D95 D(22,23,24,25) -0.0983 calculate D2E/DX2 analytically ! ! D96 D(22,23,24,39) -179.967 calculate D2E/DX2 analytically ! ! D97 D(23,24,25,20) -0.0503 calculate D2E/DX2 analytically ! ! D98 D(23,24,25,40) -179.6323 calculate D2E/DX2 analytically ! ! D99 D(39,24,25,20) 179.8181 calculate D2E/DX2 analytically ! ! D100 D(39,24,25,40) 0.2361 calculate D2E/DX2 analytically ! ! D101 D(13,26,27,28) -179.5243 calculate D2E/DX2 analytically ! ! D102 D(13,26,27,41) 0.6274 calculate D2E/DX2 analytically ! ! D103 D(31,26,27,28) -0.0379 calculate D2E/DX2 analytically ! ! D104 D(31,26,27,41) -179.8861 calculate D2E/DX2 analytically ! ! D105 D(13,26,31,2) -0.3615 calculate D2E/DX2 analytically ! ! D106 D(13,26,31,30) 179.6043 calculate D2E/DX2 analytically ! ! D107 D(27,26,31,2) -179.8324 calculate D2E/DX2 analytically ! ! D108 D(27,26,31,30) 0.1334 calculate D2E/DX2 analytically ! ! D109 D(26,27,28,3) 179.9417 calculate D2E/DX2 analytically ! ! D110 D(26,27,28,29) -0.0685 calculate D2E/DX2 analytically ! ! D111 D(41,27,28,3) -0.2107 calculate D2E/DX2 analytically ! ! D112 D(41,27,28,29) 179.7791 calculate D2E/DX2 analytically ! ! D113 D(3,28,29,30) -179.9279 calculate D2E/DX2 analytically ! ! D114 D(3,28,29,42) 0.0675 calculate D2E/DX2 analytically ! ! D115 D(27,28,29,30) 0.0824 calculate D2E/DX2 analytically ! ! D116 D(27,28,29,42) -179.9223 calculate D2E/DX2 analytically ! ! D117 D(28,29,30,31) 0.0106 calculate D2E/DX2 analytically ! ! D118 D(28,29,30,43) -179.961 calculate D2E/DX2 analytically ! ! D119 D(42,29,30,31) -179.9847 calculate D2E/DX2 analytically ! ! D120 D(42,29,30,43) 0.0437 calculate D2E/DX2 analytically ! ! D121 D(29,30,31,2) 179.845 calculate D2E/DX2 analytically ! ! D122 D(29,30,31,26) -0.1214 calculate D2E/DX2 analytically ! ! D123 D(43,30,31,2) -0.1828 calculate D2E/DX2 analytically ! ! D124 D(43,30,31,26) 179.8507 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.934675 8.080148 6.766998 2 9 0 -1.990031 10.803342 2.725472 3 9 0 2.429846 9.269256 -0.051981 4 8 0 1.111597 8.452818 4.496742 5 7 0 1.109276 11.302681 5.050575 6 7 0 2.129424 11.115723 5.931268 7 7 0 2.617653 12.804667 4.511654 8 7 0 -0.482257 7.376109 6.522667 9 7 0 3.724206 4.026293 11.954748 10 6 0 3.005922 12.035150 5.566173 11 6 0 1.422349 12.315742 4.217466 12 6 0 -0.094162 10.483163 5.100224 13 6 0 -0.037952 9.220651 4.181955 14 6 0 -1.342517 8.367408 4.409338 15 6 0 -1.404899 7.134292 3.484883 16 6 0 -1.453124 7.927165 5.850343 17 6 0 -2.152044 7.347627 8.117509 18 6 0 -0.849767 7.042670 7.815255 19 6 0 2.953749 4.536663 11.258818 20 6 0 0.129189 6.403896 8.712058 21 6 0 -0.124637 6.265920 10.087299 22 6 0 0.794575 5.654267 10.924509 23 6 0 2.002218 5.166360 10.399779 24 6 0 2.270611 5.301784 9.029775 25 6 0 1.342028 5.914392 8.200849 26 6 0 0.089921 9.636900 2.712221 27 6 0 1.212271 9.262185 1.966206 28 6 0 1.322587 9.651593 0.642588 29 6 0 0.361577 10.409016 -0.004106 30 6 0 -0.761612 10.790367 0.724949 31 6 0 -0.871257 10.402535 2.049477 32 1 0 3.948210 12.158413 6.078436 33 1 0 0.764411 12.663584 3.436759 34 1 0 0.925399 7.980712 5.330815 35 1 0 -2.198139 9.006854 4.188953 36 1 0 -2.694663 7.176596 9.033156 37 1 0 -1.042954 6.647454 10.515156 38 1 0 0.585970 5.557325 11.982424 39 1 0 3.200386 4.926460 8.620993 40 1 0 1.552032 6.010542 7.144318 41 1 0 1.988309 8.667612 2.425738 42 1 0 0.484722 10.692130 -1.041264 43 1 0 -1.548633 11.382553 0.275946 44 1 0 -0.945300 11.109020 4.835893 45 1 0 -0.208814 10.169863 6.136228 46 1 0 -0.546412 6.481141 3.647903 47 1 0 -2.314479 6.565132 3.686071 48 1 0 -1.419465 7.436835 2.436720 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.964078 0.000000 3 F 8.757313 5.440862 0.000000 4 O 4.654596 4.275799 4.805750 0.000000 5 N 5.448336 3.906552 5.649319 2.903180 0.000000 6 N 5.963075 5.229209 6.268889 3.191379 1.360616 7 N 7.631252 5.331651 5.775913 4.605108 2.195814 8 N 2.563148 5.332730 7.435748 2.793572 4.485309 9 N 9.364144 12.796892 13.165317 9.057688 10.365871 10 C 7.237038 5.877625 6.288536 4.191092 2.097527 11 C 6.589691 4.019669 5.340815 3.885453 1.348473 12 C 4.076902 3.055533 5.864248 2.437283 1.456824 13 C 4.046504 2.904629 4.900878 1.417787 2.530905 14 C 2.859379 3.031246 5.911634 2.457155 3.877925 15 C 3.742611 3.792231 5.636732 3.015811 5.113505 16 C 1.748901 4.280828 7.191390 2.947259 4.312728 17 C 1.724233 6.406425 9.561744 4.998275 5.973671 18 C 2.553830 6.430300 8.809481 4.104631 5.443253 19 C 8.210133 11.684615 12.272167 8.028416 9.366075 20 C 3.997542 7.725635 9.503247 4.788747 6.193958 21 C 4.712975 8.846717 10.878898 6.129039 7.229114 22 C 6.089097 10.074285 11.671572 7.017733 8.155165 23 C 6.786764 10.325145 11.236365 6.814679 8.189368 24 C 6.319373 9.389593 9.911836 5.640986 7.293387 25 C 5.003661 8.061279 8.974836 4.496345 6.245964 26 C 5.292719 2.384736 3.640223 2.372843 3.046606 27 C 6.453059 3.634060 2.357036 2.658725 3.699671 28 C 7.622475 4.079016 1.361848 4.041792 4.711894 29 C 7.882687 3.624382 2.362008 4.964562 5.187243 30 C 6.969494 2.347611 3.619779 4.816583 4.740647 31 C 5.648555 1.367213 4.074031 3.704350 3.706665 32 H 8.029973 6.952791 6.945118 4.927430 3.138204 33 H 6.766211 3.399026 5.144555 4.355991 2.139016 34 H 4.119792 4.822322 5.735695 0.976336 3.338835 35 H 2.836826 2.326469 6.282724 3.369872 4.117306 36 H 2.451426 7.310040 10.638587 6.057674 6.881532 37 H 4.436205 8.879614 11.427973 6.642495 7.494323 38 H 6.779398 10.947494 12.728127 8.043357 9.018508 39 H 7.142970 9.809962 9.730061 5.814438 7.601106 40 H 4.955420 7.419121 7.948365 3.628823 5.708461 41 H 6.589948 4.525304 2.587668 2.259163 3.821787 42 H 8.915362 4.508334 2.605141 6.006413 6.154132 43 H 7.413551 2.555483 4.516841 5.785783 5.465157 44 H 4.106196 2.374611 6.218332 3.376574 2.074819 45 H 3.492148 3.899652 6.787308 2.716550 2.049214 46 H 4.241389 4.649337 5.506436 2.712385 5.287347 47 H 3.488843 4.357803 6.617699 3.994814 6.002361 48 H 4.632604 3.426703 4.936456 3.417921 5.307686 6 7 8 9 10 6 N 0.000000 7 N 2.259691 0.000000 8 N 4.599494 6.566800 0.000000 9 N 9.438520 11.562178 7.643501 0.000000 10 C 1.321699 1.361954 5.898214 10.269938 0.000000 11 C 2.208420 1.324517 5.774206 11.570611 2.098914 12 C 2.456645 3.617974 3.439149 10.161477 3.498041 13 C 3.368815 4.472819 3.013084 10.077276 4.370655 14 C 4.682295 5.948335 2.487747 10.072248 5.805129 15 C 5.859013 7.027684 3.184003 10.378150 6.914153 16 C 4.796676 6.492560 1.303175 8.904230 6.069545 17 C 6.108124 8.095152 2.309226 7.764405 7.422048 18 C 5.386535 7.492490 1.384569 6.866962 6.696982 19 C 8.505665 10.676941 6.503823 1.156892 9.414682 20 C 5.825380 8.050200 2.472346 5.393717 7.062804 21 C 6.773033 9.020154 3.750602 4.828757 7.970257 22 C 7.519427 9.776325 4.896045 3.506342 8.620759 23 C 7.441686 9.663980 5.107602 2.585136 8.458809 24 C 6.589580 8.765107 4.262241 3.506463 7.607591 25 C 5.729297 7.919171 2.877660 4.830263 6.868315 26 C 4.087634 4.434200 4.467445 11.406631 4.732832 27 C 4.471967 4.582967 5.214407 11.554019 4.885312 28 C 5.546603 5.156428 6.558248 12.859889 5.723342 29 C 6.233248 5.587585 7.246333 13.966410 6.376901 30 C 5.964035 5.460401 6.734147 13.855816 6.259492 31 C 4.957926 4.899495 5.414795 12.644728 5.483165 32 H 2.101628 2.154723 6.534279 10.035566 1.079590 33 H 3.237547 2.147047 6.247752 12.486766 3.154949 34 H 3.411527 5.177383 1.941018 8.206536 4.563161 35 H 5.119648 6.141610 3.324124 10.963016 6.176533 36 H 6.957748 8.963251 3.352179 7.724117 8.253617 37 H 7.144329 9.346302 4.096985 5.627497 8.361405 38 H 8.360294 10.604909 5.853036 3.491898 9.433274 39 H 6.832902 8.904627 4.895468 3.492651 7.739717 40 H 5.278991 7.363872 2.527757 5.638778 6.395330 41 H 4.278072 4.675718 4.955451 10.740447 4.715737 42 H 7.176398 6.312457 8.315293 14.960748 7.198498 43 H 6.751442 6.109139 7.497351 14.775378 7.011159 44 H 3.264020 3.959165 4.122407 11.074629 4.123491 45 H 2.530617 4.191700 2.833579 9.330985 3.760158 46 H 5.818351 7.123507 3.011536 9.657543 6.866283 47 H 6.745152 7.996206 3.472895 10.549049 7.858915 48 H 6.191987 7.029744 4.192494 11.343809 7.107884 11 12 13 14 15 11 C 0.000000 12 C 2.537206 0.000000 13 C 3.422474 1.562151 0.000000 14 C 4.823965 2.551888 1.575315 0.000000 15 C 5.947893 3.942372 2.589854 1.542428 0.000000 16 C 5.494928 2.990415 2.541522 1.510809 2.495270 17 C 7.257327 4.813572 4.844192 3.930118 4.697336 18 C 6.775832 4.447396 4.313179 3.687548 4.366771 19 C 10.603768 9.087294 8.998445 8.946949 9.283294 20 C 7.538139 5.453040 5.337029 4.953252 5.496386 21 C 8.570207 6.531232 6.603865 6.175656 6.781227 22 C 9.473847 7.617768 7.672954 7.373992 7.897860 23 C 9.469472 7.794131 7.698110 7.570954 7.955940 24 C 8.548302 6.919553 6.647431 6.618247 6.900238 25 C 7.539965 5.705278 5.383977 5.253536 5.592325 26 C 3.349227 2.540198 1.532884 2.558065 3.015716 27 C 3.799542 3.608272 2.544470 3.646431 3.699174 28 C 4.459529 4.750706 3.816268 4.789605 4.674893 29 C 4.752106 5.125171 4.369776 5.152726 5.100716 30 C 4.392509 4.436541 3.865047 4.447797 4.625790 31 C 3.690687 3.149196 2.576570 3.151629 3.609235 32 H 3.141327 4.483763 5.302506 6.719331 7.786147 33 H 1.078601 2.873760 3.612879 4.882846 5.939806 34 H 4.503220 2.712000 1.945604 2.478326 3.090984 35 H 4.904844 2.727017 2.170752 1.090664 2.152076 36 H 8.157909 5.758815 5.896645 4.962462 5.696369 37 H 8.824291 6.703310 6.909472 6.350512 7.056398 38 H 10.328131 8.490650 8.640402 8.304653 8.868967 39 H 8.783732 7.357092 6.973662 7.086334 7.243121 40 H 6.952613 5.185809 4.648488 4.627457 4.837119 41 H 4.103590 3.845229 2.737861 3.888340 3.871268 42 H 5.582966 6.172249 5.451647 6.200983 6.059281 43 H 5.023262 5.118403 4.713055 5.120401 5.325942 44 H 2.728442 1.089038 2.194733 2.802885 4.223140 45 H 3.308646 1.088396 2.179307 2.741583 4.204157 46 H 6.184092 4.281349 2.837015 2.184392 1.090954 47 H 6.878647 4.720234 3.532741 2.171641 1.091676 48 H 5.920363 4.258027 2.852442 2.182454 1.091050 16 17 18 19 20 16 C 0.000000 17 C 2.442212 0.000000 18 C 2.237689 1.371234 0.000000 19 C 7.756780 6.621063 5.710073 0.000000 20 C 3.607419 2.539319 1.473310 4.236825 0.000000 21 C 4.740929 3.026638 2.508254 3.720115 1.405259 22 C 5.997114 4.407866 3.781400 2.454147 2.428914 23 C 6.344982 5.217717 4.281836 1.428243 2.808582 24 C 5.555863 4.957579 3.773924 2.453716 2.429256 25 C 4.170013 3.777519 2.495127 3.721150 1.404254 26 C 3.892556 6.283655 5.801207 10.356556 6.815563 27 C 4.896236 7.267921 6.587080 10.569576 7.406038 28 C 6.148084 8.558959 7.935538 11.896535 8.779982 29 C 6.612662 9.036096 8.598956 12.963693 9.595129 30 C 5.911495 8.272588 8.020315 12.801372 9.155794 31 C 4.573030 6.913313 6.673332 11.569403 7.834538 32 H 6.865121 8.032097 7.225508 9.269109 7.391573 33 H 5.759905 7.659930 7.305579 11.490198 8.210723 34 H 2.435190 4.199657 3.194305 7.149608 3.814853 35 H 2.116835 4.264822 4.338916 9.823825 5.714046 36 H 3.497867 1.078006 2.214691 6.620225 2.945217 37 H 4.854522 2.732953 2.735504 4.580623 2.164347 38 H 6.883056 5.063543 4.651116 2.678010 3.408903 39 H 6.191598 5.896105 4.640183 2.677852 3.409305 40 H 3.791936 4.056486 2.698904 4.589797 2.153374 41 H 4.911175 7.161085 6.304126 9.798985 6.935312 42 H 7.674277 10.100563 9.671471 13.974186 10.660331 43 H 6.559171 8.839392 8.727209 13.702596 9.938314 44 H 3.378045 5.135495 5.041917 9.982606 6.190103 45 H 2.580645 3.958110 3.606840 8.244737 4.575113 46 H 2.786370 4.827653 4.215942 8.599893 5.109606 47 H 2.698359 4.502925 4.407220 9.445391 5.590891 48 H 3.448822 5.728525 5.422966 10.264765 6.545621 21 22 23 24 25 21 C 0.000000 22 C 1.385637 0.000000 23 C 2.414578 1.404207 0.000000 24 C 2.790185 2.427539 1.402600 0.000000 25 C 2.415237 2.790286 2.414683 1.387326 0.000000 26 C 8.111801 9.154211 9.096216 7.966187 6.749065 27 C 8.758828 9.666578 9.408769 8.166937 7.077805 28 C 10.137051 11.044244 10.760204 9.495499 8.431748 29 C 10.919620 11.926012 11.765116 10.551741 9.406605 30 C 10.417771 11.525288 11.526949 10.406203 9.170034 31 C 9.070590 10.202315 10.266544 9.198563 7.929782 32 H 8.208565 8.702514 8.446875 7.651019 7.091165 33 H 9.270933 10.256599 10.306511 9.367314 8.281413 34 H 5.164032 6.059610 5.896991 4.761150 3.560949 35 H 6.826610 8.097153 8.424176 7.558493 6.179920 36 H 2.923282 4.250821 5.288610 5.307436 4.310541 37 H 1.082559 2.128497 3.388218 3.872583 3.403165 38 H 2.144427 1.082634 2.159485 3.409025 3.872909 39 H 3.872981 3.409372 2.158063 1.082797 2.146165 40 H 3.396700 3.871759 3.393130 2.138607 1.081482 41 H 8.302541 9.095843 8.708862 7.417668 6.430382 42 H 11.991979 12.986755 12.795874 11.561620 10.439273 43 H 11.156628 12.316484 12.399257 11.322186 10.052900 44 H 7.190714 8.357795 8.657938 7.852052 6.598406 45 H 5.555072 6.657705 6.935530 6.182100 4.977631 46 H 6.456782 7.445198 7.335666 6.187977 4.961525 47 H 6.772049 7.930377 8.103352 7.153620 5.846087 48 H 7.847227 8.951094 8.959535 7.851336 6.570301 26 27 28 29 30 26 C 0.000000 27 C 1.398792 0.000000 28 C 2.408955 1.384115 0.000000 29 C 2.836969 2.433317 1.383995 0.000000 30 C 2.450479 2.787880 2.376441 1.392301 0.000000 31 C 1.396170 2.376641 2.712232 2.395229 1.384489 32 H 5.707523 5.725725 6.536550 7.274726 7.260427 33 H 3.184448 3.732643 4.146209 4.133389 3.632025 34 H 3.209053 3.611795 4.992903 5.888628 5.652802 35 H 2.795159 4.078810 5.038642 5.108811 4.152572 36 H 7.332205 8.340000 9.626295 10.072798 9.264035 37 H 8.432437 9.219946 10.587173 11.259526 10.634427 38 H 10.140298 10.697796 12.078804 12.933141 12.487251 39 H 8.171709 8.187631 9.460865 10.607054 10.603318 40 H 5.910307 6.123844 7.455361 8.477248 8.331145 41 H 2.150690 1.080241 2.142669 3.403364 3.867924 42 H 3.918932 3.408658 2.149440 1.082135 2.163910 43 H 3.415787 3.869823 3.372618 2.162199 1.082446 44 H 2.783666 4.037451 4.985099 5.061968 4.127365 45 H 3.478090 4.498049 5.726594 6.171405 5.474719 46 H 3.352497 3.695304 4.751509 5.439652 5.211468 47 H 4.020608 4.761302 5.658382 5.962728 5.388159 48 H 2.682245 3.237178 3.955113 4.238350 3.822186 31 32 33 34 35 31 C 0.000000 32 H 6.522490 0.000000 33 H 3.116457 4.167761 0.000000 34 H 4.456499 5.210519 5.053975 0.000000 35 H 2.878524 7.161011 4.765939 3.480418 0.000000 36 H 7.905901 8.813435 8.566907 5.240113 5.202181 37 H 9.262712 8.658341 9.463831 5.703454 6.849968 38 H 11.147331 9.472913 11.115716 7.087447 8.965974 39 H 9.473674 7.702271 9.626699 5.032821 8.089292 40 H 7.149779 6.683868 7.656978 2.750097 5.637007 41 H 3.365805 5.419327 4.299754 3.168766 4.555256 42 H 3.387510 8.052072 4.900771 6.938975 6.114988 43 H 2.136512 8.030326 4.120917 6.576098 4.623573 44 H 2.875537 5.156703 2.701362 3.678420 2.531252 45 H 4.146625 4.608527 3.801702 2.593745 3.016932 46 H 4.247095 7.638097 6.323404 2.692050 3.065968 47 H 4.414407 8.730949 6.836142 3.899470 2.495683 48 H 3.040702 8.022925 5.752243 3.764303 2.478227 36 37 38 39 40 36 H 0.000000 37 H 2.281328 0.000000 38 H 4.699230 2.448397 0.000000 39 H 6.323336 4.955360 4.304924 0.000000 40 H 4.791848 4.301413 4.954386 2.464320 0.000000 41 H 8.234763 8.871768 10.147447 7.338020 5.432804 42 H 11.133796 12.338721 13.999747 11.574843 9.490004 43 H 9.782238 11.292400 13.248827 11.570398 9.254575 44 H 6.011759 7.222821 9.178181 8.350912 6.128619 45 H 4.850906 5.681388 7.489005 6.729783 4.627827 46 H 5.839486 6.887190 8.461676 6.417722 4.104858 47 H 5.395345 6.946939 8.846341 7.579738 5.216987 48 H 6.723602 8.125639 9.933518 8.117280 5.746789 41 42 43 44 45 41 H 0.000000 42 H 4.287138 0.000000 43 H 4.949997 2.519178 0.000000 44 H 4.513909 6.062981 4.607813 0.000000 45 H 4.566382 7.229810 6.132588 1.765021 0.000000 46 H 3.563587 6.386231 6.033106 4.794548 4.462332 47 H 4.952055 6.871342 5.951724 4.882997 4.840577 48 H 3.623238 5.130229 4.500480 4.412006 4.756204 46 47 48 46 H 0.000000 47 H 1.770472 0.000000 48 H 1.772719 1.766860 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2256682 0.0705497 0.0648348 Standard basis: 6-311++G(d,p) (5D, 7F) 809 basis functions, 1283 primitive gaussians, 840 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3100.7000518457 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.00D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.27D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-94581.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41336832. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1907. Iteration 1 A*A^-1 deviation from orthogonality is 2.80D-15 for 3032 2560. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1907. Iteration 1 A^-1*A deviation from orthogonality is 2.09D-15 for 2629 2512. Error on total polarization charges = 0.02240 SCF Done: E(RB3LYP) = -1795.82722670 A.U. after 2 cycles NFock= 2 Conv=0.34D-08 -V/T= 2.0034 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 803 NBasis= 809 NAE= 113 NBE= 113 NFC= 0 NFV= 0 NROrb= 803 NOA= 113 NOB= 113 NVA= 690 NVB= 690 **** Warning!!: The largest alpha MO coefficient is 0.13209217D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 49 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 46.8260, EpsInf= 2.0079) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 46.8260, EpsInf= 2.0079) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 7.80D-14 1.00D-09 XBig12= 4.48D+02 1.17D+01. AX will form 72 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 7.80D-14 1.00D-09 XBig12= 1.06D+02 1.62D+00. 144 vectors produced by pass 2 Test12= 7.80D-14 1.00D-09 XBig12= 1.83D+00 9.24D-02. 144 vectors produced by pass 3 Test12= 7.80D-14 1.00D-09 XBig12= 1.23D-02 9.41D-03. 144 vectors produced by pass 4 Test12= 7.80D-14 1.00D-09 XBig12= 3.96D-05 4.21D-04. 141 vectors produced by pass 5 Test12= 7.80D-14 1.00D-09 XBig12= 8.40D-08 2.16D-05. 77 vectors produced by pass 6 Test12= 7.80D-14 1.00D-09 XBig12= 1.40D-10 1.28D-06. 3 vectors produced by pass 7 Test12= 7.80D-14 1.00D-09 XBig12= 2.18D-13 6.18D-08. 3 vectors produced by pass 8 Test12= 7.80D-14 1.00D-09 XBig12= 6.57D-14 1.22D-08. 3 vectors produced by pass 9 Test12= 7.80D-14 1.00D-09 XBig12= 5.48D-14 1.14D-08. 3 vectors produced by pass 10 Test12= 7.80D-14 1.00D-09 XBig12= 2.68D-13 2.81D-08. 3 vectors produced by pass 11 Test12= 7.80D-14 1.00D-09 XBig12= 2.07D-13 2.57D-08. 3 vectors produced by pass 12 Test12= 7.80D-14 1.00D-09 XBig12= 1.03D-13 1.84D-08. 3 vectors produced by pass 13 Test12= 7.80D-14 1.00D-09 XBig12= 8.60D-14 1.34D-08. 3 vectors produced by pass 14 Test12= 7.80D-14 1.00D-09 XBig12= 1.16D-13 1.64D-08. 2 vectors produced by pass 15 Test12= 7.80D-14 1.00D-09 XBig12= 2.87D-14 1.12D-08. 1 vectors produced by pass 16 Test12= 7.80D-14 1.00D-09 XBig12= 7.74D-16 1.26D-09. InvSVY: IOpt=1 It= 1 EMax= 7.40D-15 Solved reduced A of dimension 968 with 147 vectors. Isotropic polarizability for W= 0.000000 435.55 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.90395 -24.70890 -24.70223 -19.13424 -14.41430 Alpha occ. eigenvalues -- -14.35109 -14.34021 -14.32970 -14.32018 -10.27855 Alpha occ. eigenvalues -- -10.27459 -10.27351 -10.26330 -10.24980 -10.23592 Alpha occ. eigenvalues -- -10.23344 -10.23078 -10.23011 -10.22959 -10.22202 Alpha occ. eigenvalues -- -10.21838 -10.21667 -10.21521 -10.20763 -10.20727 Alpha occ. eigenvalues -- -10.20378 -10.20235 -10.20019 -10.19960 -10.19766 Alpha occ. eigenvalues -- -10.17400 -7.99008 -5.95271 -5.94899 -5.94646 Alpha occ. eigenvalues -- -1.24565 -1.23903 -1.09472 -1.05002 -0.99373 Alpha occ. eigenvalues -- -0.93178 -0.92024 -0.89408 -0.89207 -0.85983 Alpha occ. eigenvalues -- -0.83727 -0.82333 -0.81317 -0.79077 -0.77792 Alpha occ. eigenvalues -- -0.77232 -0.75536 -0.74326 -0.68840 -0.67370 Alpha occ. eigenvalues -- -0.65766 -0.64861 -0.64087 -0.64046 -0.62090 Alpha occ. eigenvalues -- -0.60982 -0.60403 -0.57524 -0.57356 -0.55942 Alpha occ. eigenvalues -- -0.55275 -0.55005 -0.53525 -0.53018 -0.51143 Alpha occ. eigenvalues -- -0.50352 -0.49462 -0.49342 -0.48500 -0.48135 Alpha occ. eigenvalues -- -0.47556 -0.47211 -0.46331 -0.45661 -0.45572 Alpha occ. eigenvalues -- -0.44875 -0.44666 -0.44496 -0.44097 -0.43790 Alpha occ. eigenvalues -- -0.43066 -0.41967 -0.41676 -0.41560 -0.40378 Alpha occ. eigenvalues -- -0.39758 -0.39229 -0.39103 -0.38459 -0.38089 Alpha occ. eigenvalues -- -0.37617 -0.37449 -0.36750 -0.36636 -0.35534 Alpha occ. eigenvalues -- -0.35236 -0.34853 -0.31610 -0.31194 -0.30477 Alpha occ. eigenvalues -- -0.30085 -0.29967 -0.29803 -0.28417 -0.28169 Alpha occ. eigenvalues -- -0.27733 -0.26205 -0.24474 Alpha virt. eigenvalues -- -0.08125 -0.05196 -0.04273 -0.03321 -0.02492 Alpha virt. eigenvalues -- -0.01857 -0.01227 -0.00859 -0.00031 0.00391 Alpha virt. eigenvalues -- 0.00753 0.00806 0.01027 0.01110 0.01398 Alpha virt. eigenvalues -- 0.02095 0.02222 0.02356 0.02590 0.02796 Alpha virt. eigenvalues -- 0.03074 0.03449 0.04054 0.04284 0.04511 Alpha virt. eigenvalues -- 0.05103 0.05290 0.05409 0.05613 0.06055 Alpha virt. eigenvalues -- 0.06261 0.06419 0.07013 0.07241 0.07320 Alpha virt. eigenvalues -- 0.07707 0.07952 0.08217 0.08367 0.08843 Alpha virt. eigenvalues -- 0.09078 0.09262 0.09826 0.09891 0.10093 Alpha virt. eigenvalues -- 0.10334 0.10440 0.10627 0.10780 0.11075 Alpha virt. eigenvalues -- 0.11308 0.11609 0.11841 0.12033 0.12211 Alpha virt. eigenvalues -- 0.12486 0.12649 0.12728 0.12798 0.13049 Alpha virt. eigenvalues -- 0.13108 0.13261 0.13447 0.13564 0.13765 Alpha virt. eigenvalues -- 0.13979 0.14164 0.14393 0.14530 0.14832 Alpha virt. eigenvalues -- 0.14964 0.15177 0.15437 0.15564 0.15862 Alpha virt. eigenvalues -- 0.15947 0.16236 0.16362 0.16574 0.16773 Alpha virt. 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virt. eigenvalues -- 0.34572 0.35019 0.35227 0.35445 0.35726 Alpha virt. eigenvalues -- 0.36150 0.36427 0.36675 0.36698 0.37235 Alpha virt. eigenvalues -- 0.37865 0.38199 0.38299 0.38849 0.39242 Alpha virt. eigenvalues -- 0.39550 0.40143 0.40355 0.41003 0.41237 Alpha virt. eigenvalues -- 0.41392 0.41887 0.42462 0.42786 0.43044 Alpha virt. eigenvalues -- 0.43487 0.44193 0.44632 0.44883 0.45455 Alpha virt. eigenvalues -- 0.45618 0.46046 0.46298 0.46988 0.47781 Alpha virt. eigenvalues -- 0.48021 0.49016 0.49142 0.50255 0.50331 Alpha virt. eigenvalues -- 0.51220 0.52085 0.52518 0.53412 0.53858 Alpha virt. eigenvalues -- 0.54131 0.54597 0.54902 0.55134 0.55852 Alpha virt. eigenvalues -- 0.57020 0.57198 0.57374 0.57748 0.58370 Alpha virt. eigenvalues -- 0.58615 0.58856 0.59172 0.59573 0.60200 Alpha virt. eigenvalues -- 0.60348 0.60670 0.61357 0.61636 0.62073 Alpha virt. eigenvalues -- 0.62617 0.63054 0.63231 0.63497 0.63962 Alpha virt. eigenvalues -- 0.64445 0.64654 0.65218 0.65716 0.65842 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1.00636 Alpha virt. eigenvalues -- 1.01301 1.01993 1.02672 1.03006 1.03758 Alpha virt. eigenvalues -- 1.04201 1.04241 1.05115 1.05524 1.05854 Alpha virt. eigenvalues -- 1.06322 1.06795 1.07318 1.07485 1.08159 Alpha virt. eigenvalues -- 1.09127 1.09565 1.11085 1.11678 1.12675 Alpha virt. eigenvalues -- 1.12956 1.13614 1.13792 1.14908 1.15858 Alpha virt. eigenvalues -- 1.17345 1.17881 1.18511 1.19270 1.22101 Alpha virt. eigenvalues -- 1.23195 1.24315 1.25275 1.26658 1.27357 Alpha virt. eigenvalues -- 1.27647 1.28043 1.28778 1.29453 1.30146 Alpha virt. eigenvalues -- 1.30888 1.31635 1.32602 1.33529 1.34321 Alpha virt. eigenvalues -- 1.34542 1.36056 1.36375 1.39034 1.40406 Alpha virt. eigenvalues -- 1.41143 1.42068 1.43090 1.43877 1.44185 Alpha virt. eigenvalues -- 1.45104 1.45521 1.46489 1.47210 1.48184 Alpha virt. eigenvalues -- 1.48610 1.49575 1.50434 1.50865 1.51193 Alpha virt. eigenvalues -- 1.51272 1.51664 1.51875 1.53511 1.53652 Alpha virt. eigenvalues -- 1.54438 1.55102 1.55469 1.55827 1.57033 Alpha virt. eigenvalues -- 1.57422 1.57646 1.58033 1.59310 1.59996 Alpha virt. eigenvalues -- 1.60606 1.61402 1.61743 1.62269 1.62739 Alpha virt. eigenvalues -- 1.63101 1.63737 1.64588 1.66060 1.66744 Alpha virt. eigenvalues -- 1.67326 1.67645 1.68460 1.68742 1.69134 Alpha virt. eigenvalues -- 1.69729 1.70023 1.70287 1.71536 1.71954 Alpha virt. eigenvalues -- 1.72676 1.73181 1.73909 1.74312 1.74739 Alpha virt. eigenvalues -- 1.75731 1.76170 1.76374 1.77072 1.77374 Alpha virt. eigenvalues -- 1.78438 1.79416 1.79720 1.80867 1.81374 Alpha virt. eigenvalues -- 1.82207 1.83416 1.84901 1.86444 1.87493 Alpha virt. eigenvalues -- 1.88525 1.88786 1.90476 1.90968 1.91171 Alpha virt. eigenvalues -- 1.91604 1.91853 1.92715 1.93106 1.94614 Alpha virt. eigenvalues -- 1.94833 1.95554 1.96211 1.96545 1.96754 Alpha virt. eigenvalues -- 1.97927 1.98160 1.98472 1.99675 2.00470 Alpha virt. eigenvalues -- 2.01537 2.02418 2.04825 2.05140 2.05600 Alpha virt. eigenvalues -- 2.05813 2.07411 2.07911 2.08176 2.08860 Alpha virt. eigenvalues -- 2.09134 2.09485 2.09513 2.10644 2.11893 Alpha virt. eigenvalues -- 2.12725 2.13368 2.14122 2.14491 2.15572 Alpha virt. eigenvalues -- 2.17752 2.18316 2.20462 2.20478 2.21926 Alpha virt. eigenvalues -- 2.22445 2.25154 2.26487 2.27017 2.27924 Alpha virt. eigenvalues -- 2.28762 2.29685 2.31021 2.31596 2.33277 Alpha virt. eigenvalues -- 2.34008 2.34905 2.35462 2.36406 2.38182 Alpha virt. eigenvalues -- 2.39688 2.40959 2.41578 2.43116 2.44508 Alpha virt. eigenvalues -- 2.44954 2.45627 2.45882 2.46290 2.47097 Alpha virt. eigenvalues -- 2.50770 2.53049 2.53981 2.56028 2.56988 Alpha virt. eigenvalues -- 2.59031 2.60186 2.61060 2.61226 2.61333 Alpha virt. eigenvalues -- 2.62329 2.63242 2.63421 2.63721 2.64534 Alpha virt. eigenvalues -- 2.65679 2.66172 2.67713 2.67749 2.68736 Alpha virt. eigenvalues -- 2.69505 2.70226 2.71050 2.71430 2.72421 Alpha virt. eigenvalues -- 2.73453 2.74075 2.74992 2.75657 2.76125 Alpha virt. eigenvalues -- 2.76751 2.76993 2.77331 2.78103 2.78807 Alpha virt. eigenvalues -- 2.80423 2.80631 2.81056 2.81807 2.82035 Alpha virt. eigenvalues -- 2.82733 2.82884 2.84305 2.84809 2.85281 Alpha virt. eigenvalues -- 2.86636 2.88160 2.89193 2.90143 2.90505 Alpha virt. eigenvalues -- 2.90843 2.92130 2.92599 2.92935 2.94198 Alpha virt. eigenvalues -- 2.95159 2.96008 2.96774 2.97359 2.98700 Alpha virt. eigenvalues -- 3.00373 3.01156 3.01742 3.02563 3.05265 Alpha virt. eigenvalues -- 3.06240 3.06649 3.07656 3.08114 3.09368 Alpha virt. eigenvalues -- 3.10699 3.13224 3.13596 3.13743 3.16793 Alpha virt. eigenvalues -- 3.17758 3.19151 3.19555 3.19998 3.20768 Alpha virt. eigenvalues -- 3.23175 3.24016 3.25903 3.27061 3.30445 Alpha virt. eigenvalues -- 3.34663 3.36497 3.37655 3.40858 3.42497 Alpha virt. eigenvalues -- 3.43462 3.47304 3.49827 3.52437 3.53632 Alpha virt. eigenvalues -- 3.54329 3.55235 3.57132 3.57880 3.61259 Alpha virt. eigenvalues -- 3.65973 3.67779 3.68934 3.69919 3.74367 Alpha virt. eigenvalues -- 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Alpha virt. eigenvalues -- 24.08137 24.08558 24.09416 24.15919 24.17123 Alpha virt. eigenvalues -- 24.44998 35.48328 35.53693 35.64495 35.68083 Alpha virt. eigenvalues -- 35.87999 50.01678 66.80011 66.83485 189.22798 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 19.183919 0.000426 0.000005 -0.035215 -0.022993 0.009513 2 F 0.000426 8.992707 0.000133 -0.001300 -0.004266 0.000168 3 F 0.000005 0.000133 9.156894 0.000532 0.000434 0.000072 4 O -0.035215 -0.001300 0.000532 7.893383 -0.003571 0.012706 5 N -0.022993 -0.004266 0.000434 -0.003571 7.299345 0.092708 6 N 0.009513 0.000168 0.000072 0.012706 0.092708 7.050186 7 N -0.001008 -0.000239 0.000331 -0.002606 0.035919 -0.026514 8 N -0.065628 -0.000328 -0.000023 0.071026 -0.002026 -0.012705 9 N 0.000046 0.000000 0.000000 -0.000000 -0.000000 0.000000 10 C 0.004310 -0.002321 0.000503 -0.001917 -0.081870 0.213269 11 C 0.013828 0.006754 -0.005974 -0.002110 -0.070276 -0.140419 12 C 0.081597 -0.113735 -0.002615 -0.108028 -0.593208 -0.656371 13 C 0.089960 -0.037900 -0.015822 0.422132 -0.100585 0.220007 14 C -0.097931 -0.035049 0.001956 0.254245 0.028002 -0.072461 15 C -0.196606 0.006868 -0.002574 -0.009119 -0.013585 -0.008661 16 C -2.323158 -0.032695 0.000395 -0.071193 -0.078983 -0.027510 17 C -4.151420 -0.000343 -0.000003 -0.012703 0.029219 -0.016502 18 C 3.812113 -0.000254 0.000030 -0.000735 0.034108 0.052926 19 C -0.022501 -0.000000 -0.000000 -0.000032 0.000092 -0.000140 20 C 0.280158 -0.000062 -0.000001 0.002960 0.009640 0.001169 21 C -0.413063 -0.000020 0.000000 -0.008673 0.004248 0.002696 22 C -0.152432 -0.000001 -0.000000 -0.000771 0.000668 0.000531 23 C -0.030229 -0.000001 -0.000000 -0.003365 -0.000757 -0.000576 24 C -0.012906 -0.000000 0.000001 0.009019 0.001111 -0.004532 25 C 0.623359 0.000015 -0.000007 -0.005597 -0.019918 0.002927 26 C -0.043436 -0.199639 -0.077180 -0.728039 -0.054806 0.270048 27 C 0.042870 0.074165 -0.215030 0.180344 0.368364 0.117845 28 C -0.004509 -0.007136 0.614778 0.165808 0.096247 -0.025683 29 C 0.004554 0.054202 -0.258857 0.016586 0.039298 0.045752 30 C -0.019392 -0.070319 0.041593 0.000309 -0.016325 -0.092157 31 C 0.065941 0.543319 -0.006112 -0.154401 -0.049339 0.112018 32 H 0.000185 -0.000041 -0.000019 0.000101 0.009508 -0.067009 33 H 0.003049 -0.004715 -0.000717 -0.000146 -0.084344 -0.017257 34 H 0.031763 -0.001963 0.001101 0.108991 -0.027671 0.052025 35 H -0.027934 -0.010650 0.000135 0.029637 0.000914 -0.007520 36 H -0.186943 0.000009 0.000000 -0.000398 -0.000348 0.000180 37 H 0.042772 -0.000002 0.000000 -0.000128 -0.000050 0.000039 38 H -0.001669 0.000000 0.000000 0.000028 0.000014 0.000007 39 H -0.000047 -0.000000 -0.000000 0.000060 0.000139 0.000179 40 H 0.001653 0.000057 0.000006 0.005052 -0.000526 -0.004287 41 H -0.000388 0.000864 -0.027181 0.009292 0.002330 -0.010703 42 H -0.000031 0.001308 -0.023658 -0.000133 0.000200 0.000390 43 H 0.000189 -0.015650 0.001653 -0.000235 -0.001687 -0.000743 44 H -0.023943 -0.017743 -0.000002 0.010214 -0.081408 0.005345 45 H -0.090373 -0.001525 -0.000102 -0.004762 0.037101 -0.004525 46 H 0.011882 -0.002045 -0.000035 0.006178 -0.003678 0.001841 47 H -0.029169 0.002479 -0.000107 0.002084 0.000821 -0.000372 48 H -0.015789 -0.002902 -0.000468 0.000404 0.001539 -0.000876 7 8 9 10 11 12 1 S -0.001008 -0.065628 0.000046 0.004310 0.013828 0.081597 2 F -0.000239 -0.000328 0.000000 -0.002321 0.006754 -0.113735 3 F 0.000331 -0.000023 0.000000 0.000503 -0.005974 -0.002615 4 O -0.002606 0.071026 -0.000000 -0.001917 -0.002110 -0.108028 5 N 0.035919 -0.002026 -0.000000 -0.081870 -0.070276 -0.593208 6 N -0.026514 -0.012705 0.000000 0.213269 -0.140419 -0.656371 7 N 6.710265 0.000728 -0.000000 0.288559 0.284720 0.070938 8 N 0.000728 7.322858 -0.000004 -0.006243 0.005570 0.565908 9 N -0.000000 -0.000004 6.989269 0.000000 0.000000 -0.000001 10 C 0.288559 -0.006243 0.000000 5.461739 -0.221341 -0.152487 11 C 0.284720 0.005570 0.000000 -0.221341 6.311362 -0.365168 12 C 0.070938 0.565908 -0.000001 -0.152487 -0.365168 18.930802 13 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-0.016743 -0.006410 0.000000 -0.003212 0.020828 -0.427180 30 C 0.008350 -0.001550 -0.000000 0.007701 0.139838 -0.453517 31 C -0.038269 -0.106031 0.000000 -0.097156 0.106814 -0.412683 32 H -0.068888 -0.000413 0.000000 0.437821 0.015682 -0.008076 33 H -0.064582 0.000858 0.000000 0.035177 0.452723 0.044952 34 H -0.001789 0.004355 0.000031 -0.014451 0.028475 -0.110781 35 H 0.000744 0.027928 0.000001 -0.002275 0.000858 0.143607 36 H 0.000020 0.013579 -0.000025 0.000040 -0.000623 -0.010482 37 H -0.000009 0.001637 -0.000146 -0.000027 0.000171 0.000635 38 H -0.000000 -0.000550 0.000581 0.000001 -0.000000 -0.000130 39 H 0.000002 -0.001180 0.001432 -0.000024 0.000041 0.000822 40 H -0.000057 0.016848 -0.000894 0.001385 -0.001267 -0.011487 41 H 0.001191 -0.005197 -0.000000 -0.003995 -0.000968 -0.000590 42 H -0.000184 -0.000002 0.000000 0.000006 0.000523 -0.001855 43 H -0.000057 -0.000101 -0.000000 -0.000133 0.003496 -0.006347 44 H 0.002514 -0.000428 -0.000000 -0.021513 -0.025006 0.400420 45 H 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-0.000009 -0.000710 -0.232146 0.615862 30 C 0.000007 0.000000 0.000014 0.000778 0.146827 -0.165088 31 C 0.000130 -0.000009 -0.000034 -0.010497 0.040598 0.123226 32 H -0.000007 0.000002 -0.000027 0.000289 0.000433 -0.000015 33 H 0.000007 0.000000 0.000002 -0.000040 -0.002695 -0.000482 34 H 0.000959 -0.000151 0.002631 -0.085540 -0.050678 0.000859 35 H -0.000096 0.000024 0.000157 -0.006989 -0.008995 -0.000735 36 H -0.016320 0.002896 -0.000422 0.001874 0.000028 0.000000 37 H 0.555304 -0.030423 0.003911 -0.008209 0.000014 -0.000000 38 H -0.030423 0.496026 -0.004249 0.004704 -0.000003 0.000000 39 H 0.003911 -0.004249 0.498409 -0.033577 -0.000095 0.000000 40 H -0.008209 0.004704 -0.033577 0.597749 0.003309 -0.000008 41 H 0.000014 -0.000003 -0.000095 0.003309 0.512890 -0.006584 42 H -0.000000 0.000000 0.000000 -0.000008 -0.006584 0.484456 43 H 0.000000 0.000000 -0.000000 0.000014 0.003872 -0.020091 44 H 0.000041 -0.000016 -0.000008 -0.000434 0.002531 0.000223 45 H -0.001386 0.000088 0.000011 -0.003459 -0.002341 -0.000211 46 H 0.000121 -0.000036 0.000400 -0.008273 -0.006477 -0.000065 47 H -0.000206 0.000024 -0.000113 0.004103 0.001542 0.000176 48 H -0.000041 0.000002 -0.000010 0.000582 0.002970 -0.000634 43 44 45 46 47 48 1 S 0.000189 -0.023943 -0.090373 0.011882 -0.029169 -0.015789 2 F -0.015650 -0.017743 -0.001525 -0.002045 0.002479 -0.002902 3 F 0.001653 -0.000002 -0.000102 -0.000035 -0.000107 -0.000468 4 O -0.000235 0.010214 -0.004762 0.006178 0.002084 0.000404 5 N -0.001687 -0.081408 0.037101 -0.003678 0.000821 0.001539 6 N -0.000743 0.005345 -0.004525 0.001841 -0.000372 -0.000876 7 N -0.000057 0.002514 0.006476 0.000010 0.000030 0.000214 8 N -0.000101 -0.000428 0.002556 0.017837 -0.010250 0.017446 9 N -0.000000 -0.000000 -0.000002 0.000003 -0.000000 0.000000 10 C -0.000133 -0.021513 -0.008767 -0.000594 0.000261 -0.000093 11 C 0.003496 -0.025006 0.028908 0.000892 -0.000895 -0.005104 12 C -0.006347 0.400420 0.439235 0.000050 -0.016908 -0.020211 13 C 0.018982 -0.044157 -0.171144 -0.117166 0.031610 -0.074485 14 C -0.006590 -0.182164 0.151577 0.075650 -0.077746 -0.132716 15 C 0.003720 0.034057 -0.049108 0.386482 0.507462 0.464986 16 C -0.012575 0.098606 -0.028435 -0.045418 0.039550 -0.011242 17 C 0.000068 0.036515 0.085242 -0.025600 0.047221 0.006956 18 C -0.000873 -0.108655 -0.041969 0.057481 -0.116388 0.018983 19 C 0.000000 0.000066 0.001346 -0.000500 0.000157 -0.000021 20 C -0.000039 -0.008279 0.016430 0.009900 -0.002631 0.000254 21 C -0.000022 -0.005597 0.019339 0.005826 -0.003224 0.001036 22 C -0.000001 -0.001483 0.005470 0.001429 0.000332 -0.000121 23 C 0.000001 0.000364 0.002296 0.001186 -0.000491 -0.000160 24 C 0.000023 0.001183 -0.000628 -0.009885 0.001822 -0.000097 25 C 0.000086 0.002861 -0.033615 0.006156 -0.005302 -0.002085 26 C 0.000488 0.068348 -0.139512 -0.059846 0.040680 0.035388 27 C 0.087833 -0.012992 0.002979 0.034085 0.000542 0.004162 28 C 0.104662 -0.019592 0.024471 0.004842 0.009655 -0.032372 29 C -0.212410 0.033604 -0.014903 0.004107 -0.001196 0.002552 30 C 0.807588 -0.079608 0.020543 -0.011994 -0.003384 0.046223 31 C -0.492471 0.266465 -0.104121 -0.023731 -0.030088 0.060473 32 H 0.000008 -0.000104 -0.000640 -0.000072 0.000023 0.000011 33 H 0.000483 -0.019762 0.003934 0.000269 -0.000338 -0.001287 34 H -0.001100 0.003737 -0.000219 0.025153 -0.014639 -0.007830 35 H -0.001476 -0.036995 0.031870 0.017480 -0.044764 -0.005972 36 H -0.000001 0.000602 0.001412 0.000212 0.000010 0.000396 37 H 0.000000 0.000041 -0.001386 0.000121 -0.000206 -0.000041 38 H 0.000000 -0.000016 0.000088 -0.000036 0.000024 0.000002 39 H -0.000000 -0.000008 0.000011 0.000400 -0.000113 -0.000010 40 H 0.000014 -0.000434 -0.003459 -0.008273 0.004103 0.000582 41 H 0.003872 0.002531 -0.002341 -0.006477 0.001542 0.002970 42 H -0.020091 0.000223 -0.000211 -0.000065 0.000176 -0.000634 43 H 0.491932 -0.001564 0.000515 -0.000120 0.000266 -0.000352 44 H -0.001564 0.558333 -0.070782 -0.002234 0.003940 0.000734 45 H 0.000515 -0.070782 0.581288 0.002280 -0.004714 0.000437 46 H -0.000120 -0.002234 0.002280 0.500974 -0.034341 -0.027773 47 H 0.000266 0.003940 -0.004714 -0.034341 0.553833 -0.023514 48 H -0.000352 0.000734 0.000437 -0.027773 -0.023514 0.540799 Mulliken charges: 1 1 S -0.335384 2 F -0.120631 3 F -0.184065 4 O -0.045910 5 N 0.220252 6 N -0.067026 7 N -0.210425 8 N 0.429529 9 N -0.252462 10 C -0.034260 11 C -0.148905 12 C -1.227083 13 C 0.375022 14 C -0.070887 15 C -0.801965 16 C 0.310569 17 C 0.041748 18 C -0.564208 19 C -1.830697 20 C 0.931028 21 C -0.396087 22 C -0.685018 23 C 2.219124 24 C -0.761139 25 C -0.035764 26 C 0.959911 27 C -0.080940 28 C -0.544890 29 C 0.129608 30 C -0.258809 31 C -0.937138 32 H 0.205531 33 H 0.232944 34 H 0.391012 35 H 0.266182 36 H 0.339091 37 H 0.136104 38 H 0.233034 39 H 0.243823 40 H 0.118411 41 H 0.231916 42 H 0.245966 43 H 0.248763 44 H 0.233766 45 H 0.311438 46 H 0.207157 47 H 0.172159 48 H 0.159606 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.335384 2 F -0.120631 3 F -0.184065 4 O 0.345102 5 N 0.220252 6 N -0.067026 7 N -0.210425 8 N 0.429529 9 N -0.252462 10 C 0.171271 11 C 0.084039 12 C -0.681880 13 C 0.375022 14 C 0.195295 15 C -0.263043 16 C 0.310569 17 C 0.380839 18 C -0.564208 19 C -1.830697 20 C 0.931028 21 C -0.259983 22 C -0.451984 23 C 2.219124 24 C -0.517316 25 C 0.082647 26 C 0.959911 27 C 0.150976 28 C -0.544890 29 C 0.375573 30 C -0.010045 31 C -0.937138 APT charges: 1 1 S -0.156660 2 F -0.720579 3 F -0.749751 4 O -0.963188 5 N -0.356832 6 N -0.336982 7 N -0.669485 8 N -0.772542 9 N -0.707589 10 C 0.310540 11 C 0.410275 12 C 0.318611 13 C 0.683123 14 C 0.019779 15 C -0.000806 16 C 0.482966 17 C -0.046063 18 C 0.106530 19 C 0.622894 20 C 0.420528 21 C -0.243749 22 C 0.088056 23 C -0.196775 24 C 0.106147 25 C -0.259924 26 C -0.040781 27 C -0.158624 28 C 0.758428 29 C -0.110724 30 C -0.068968 31 C 0.620646 32 H 0.085347 33 H 0.120177 34 H 0.561757 35 H 0.019829 36 H 0.133410 37 H 0.069910 38 H 0.073458 39 H 0.072476 40 H 0.098695 41 H 0.150551 42 H 0.099419 43 H 0.094166 44 H 0.027065 45 H 0.014328 46 H 0.013001 47 H -0.007708 48 H -0.014387 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S -0.156660 2 F -0.720579 3 F -0.749751 4 O -0.401431 5 N -0.356832 6 N -0.336982 7 N -0.669485 8 N -0.772542 9 N -0.707589 10 C 0.395888 11 C 0.530452 12 C 0.360005 13 C 0.683123 14 C 0.039608 15 C -0.009899 16 C 0.482966 17 C 0.087347 18 C 0.106530 19 C 0.622894 20 C 0.420528 21 C -0.173839 22 C 0.161514 23 C -0.196775 24 C 0.178623 25 C -0.161229 26 C -0.040781 27 C -0.008073 28 C 0.758428 29 C -0.011305 30 C 0.025198 31 C 0.620646 Electronic spatial extent (au): = 100279.5339 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -12.3993 Y= 1.0002 Z= -3.1340 Tot= 12.8283 Quadrupole moment (field-independent basis, Debye-Ang): XX= -206.9192 YY= -199.6794 ZZ= -238.3252 XY= -99.8699 XZ= -91.5520 YZ= -1.8797 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.0554 YY= 15.2952 ZZ= -23.3506 XY= -99.8699 XZ= -91.5520 YZ= -1.8797 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -315.6500 YYY= -5268.2128 ZZZ= -4005.9949 XYY= -1033.4585 XXY= -1719.5644 XXZ= -1238.2078 XZZ= -1026.2769 YZZ= -1537.4163 YYZ= -1190.2231 XYZ= -556.3614 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4167.1289 YYYY= -97555.1655 ZZZZ= -60638.9970 XXXY= -2262.9767 XXXZ= -2873.6023 YYYX= -12109.3374 YYYZ= -27553.3485 ZZZX= -12729.0092 ZZZY= -23857.6953 XXYY= -16581.9374 XXZZ= -11161.7943 YYZZ= -21718.8009 XXYZ= -8500.6066 YYXZ= -4930.3555 ZZXY= -5380.2796 N-N= 3.100700051846D+03 E-N=-1.040913139503D+04 KE= 1.789675406853D+03 Exact polarizability: 473.217 -72.772 341.238 48.083 -93.084 492.192 Approx polarizability: 564.710 -98.460 380.888 37.520 -93.904 539.723 D2PCM: C-PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -5.6066 -0.0018 -0.0013 -0.0012 3.0131 4.3191 Low frequencies --- 13.7063 22.8138 25.4586 Diagonal vibrational polarizability: 104.2726118 95.4947119 127.4923977 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 13.1748 22.7971 25.3967 Red. masses -- 8.8570 4.3136 5.8008 Frc consts -- 0.0009 0.0013 0.0022 IR Inten -- 0.3646 0.1192 0.3765 Atom AN X Y Z X Y Z X Y Z 1 16 -0.06 -0.10 -0.07 -0.00 0.03 0.01 -0.02 0.04 0.03 2 9 0.00 0.07 0.05 -0.02 -0.03 -0.04 -0.01 -0.00 -0.09 3 9 -0.07 0.05 -0.05 0.04 0.01 0.03 0.02 -0.14 0.04 4 8 -0.04 -0.07 -0.06 -0.02 0.01 0.01 -0.03 0.07 0.05 5 7 0.07 -0.12 0.06 -0.03 -0.01 0.03 -0.03 0.04 0.03 6 7 0.03 -0.19 0.09 -0.09 0.00 0.11 -0.15 0.09 0.18 7 7 0.17 -0.20 0.13 0.02 -0.05 0.08 0.09 -0.07 0.07 8 7 -0.03 -0.01 -0.04 -0.01 -0.01 -0.02 -0.02 0.05 0.01 9 7 0.09 0.28 0.05 0.04 0.01 -0.06 0.07 -0.03 -0.12 10 6 0.10 -0.24 0.13 -0.06 -0.02 0.13 -0.07 0.02 0.20 11 6 0.15 -0.13 0.09 0.04 -0.05 0.02 0.11 -0.06 -0.03 12 6 0.02 -0.05 0.02 -0.04 0.00 -0.01 -0.06 0.08 -0.03 13 6 -0.02 -0.03 -0.02 -0.02 -0.00 -0.01 -0.03 0.05 0.01 14 6 -0.04 -0.01 -0.04 -0.02 -0.01 -0.02 -0.03 0.05 0.02 15 6 -0.07 0.02 -0.07 -0.00 -0.01 -0.01 -0.04 0.04 0.02 16 6 -0.04 -0.04 -0.05 -0.02 -0.01 -0.01 -0.02 0.05 0.02 17 6 -0.05 -0.09 -0.06 0.01 0.04 0.01 -0.00 0.03 0.02 18 6 -0.04 -0.03 -0.05 0.00 0.02 -0.01 -0.01 0.03 0.00 19 6 0.06 0.22 0.03 0.03 0.01 -0.05 0.06 -0.02 -0.10 20 6 -0.02 0.01 -0.03 0.01 0.02 -0.02 0.00 0.02 -0.02 21 6 -0.03 0.00 -0.03 0.11 0.21 0.02 -0.03 -0.13 -0.04 22 6 -0.01 0.07 -0.02 0.12 0.21 0.01 -0.01 -0.14 -0.06 23 6 0.03 0.14 0.01 0.02 0.01 -0.04 0.04 -0.00 -0.07 24 6 0.05 0.15 0.01 -0.08 -0.18 -0.08 0.07 0.14 -0.05 25 6 0.02 0.09 -0.01 -0.09 -0.17 -0.07 0.06 0.15 -0.02 26 6 -0.03 0.02 -0.01 -0.01 -0.01 -0.01 -0.01 -0.00 -0.01 27 6 -0.05 0.01 -0.04 0.01 0.00 0.01 0.00 -0.04 0.02 28 6 -0.05 0.06 -0.02 0.03 0.00 0.01 0.02 -0.10 0.01 29 6 -0.04 0.10 0.01 0.03 -0.01 -0.01 0.03 -0.12 -0.04 30 6 -0.02 0.11 0.04 0.01 -0.02 -0.03 0.02 -0.09 -0.07 31 6 -0.01 0.07 0.03 -0.00 -0.02 -0.03 0.00 -0.03 -0.05 32 1 0.09 -0.30 0.16 -0.09 -0.01 0.19 -0.13 0.04 0.30 33 1 0.19 -0.07 0.07 0.09 -0.07 -0.04 0.22 -0.11 -0.14 34 1 -0.03 -0.06 -0.05 -0.03 0.00 0.00 -0.05 0.07 0.05 35 1 -0.03 0.02 -0.02 -0.02 -0.02 -0.02 -0.03 0.05 0.02 36 1 -0.06 -0.11 -0.07 0.02 0.05 0.02 0.00 0.02 0.02 37 1 -0.06 -0.05 -0.05 0.19 0.37 0.05 -0.07 -0.24 -0.03 38 1 -0.02 0.06 -0.02 0.20 0.36 0.04 -0.04 -0.25 -0.08 39 1 0.08 0.21 0.03 -0.16 -0.33 -0.11 0.11 0.24 -0.05 40 1 0.03 0.09 -0.01 -0.17 -0.31 -0.10 0.08 0.26 -0.00 41 1 -0.06 -0.02 -0.07 0.01 0.01 0.03 -0.01 -0.02 0.06 42 1 -0.04 0.14 0.02 0.04 -0.02 -0.01 0.04 -0.17 -0.05 43 1 -0.01 0.15 0.07 0.01 -0.03 -0.04 0.03 -0.11 -0.11 44 1 0.06 -0.00 0.03 -0.03 0.01 -0.05 -0.03 0.09 -0.11 45 1 -0.01 -0.08 0.01 -0.09 0.01 -0.02 -0.14 0.11 -0.03 46 1 -0.08 -0.01 -0.08 -0.00 -0.01 -0.01 -0.03 0.05 0.01 47 1 -0.08 0.03 -0.08 -0.00 -0.02 -0.02 -0.03 0.04 0.04 48 1 -0.06 0.04 -0.06 -0.00 -0.01 -0.01 -0.05 0.04 0.02 4 5 6 A A A Frequencies -- 32.9495 34.0788 47.9260 Red. masses -- 7.4720 10.6187 7.4541 Frc consts -- 0.0048 0.0073 0.0101 IR Inten -- 2.4695 0.8618 1.1514 Atom AN X Y Z X Y Z X Y Z 1 16 0.09 0.04 -0.02 -0.02 0.07 0.08 0.07 0.23 0.03 2 9 -0.09 -0.09 0.01 -0.14 -0.22 -0.10 0.02 -0.03 0.00 3 9 -0.09 0.14 -0.13 0.23 0.34 0.18 0.01 -0.00 -0.04 4 8 0.07 0.05 -0.08 -0.07 -0.05 0.00 0.00 -0.10 -0.05 5 7 0.01 -0.01 0.00 -0.00 -0.05 -0.07 -0.04 -0.09 0.05 6 7 -0.09 0.04 0.13 0.00 -0.07 -0.08 0.01 -0.17 -0.03 7 7 0.10 -0.09 0.03 0.08 -0.17 -0.17 -0.15 0.09 0.22 8 7 0.08 -0.00 -0.01 -0.05 0.00 0.03 -0.04 -0.10 -0.05 9 7 -0.16 -0.14 0.14 0.05 -0.02 -0.06 0.04 0.04 -0.05 10 6 -0.03 -0.01 0.14 0.05 -0.14 -0.14 -0.06 -0.06 0.07 11 6 0.12 -0.10 -0.05 0.04 -0.12 -0.13 -0.14 0.07 0.20 12 6 -0.00 0.00 -0.05 -0.03 -0.01 -0.03 -0.01 -0.12 0.00 13 6 0.03 0.00 -0.05 -0.06 -0.04 -0.00 0.00 -0.09 -0.04 14 6 0.07 -0.06 -0.03 -0.07 -0.01 0.03 0.00 -0.10 -0.06 15 6 0.14 -0.08 -0.00 -0.10 -0.02 0.05 0.04 -0.12 -0.02 16 6 0.09 -0.01 -0.02 -0.05 0.01 0.04 -0.01 -0.03 -0.04 17 6 0.08 0.08 -0.00 -0.01 0.08 0.07 0.05 0.24 0.05 18 6 0.08 0.05 0.01 -0.02 0.03 0.04 -0.00 0.05 -0.00 19 6 -0.10 -0.09 0.11 0.03 -0.01 -0.04 0.02 0.03 -0.04 20 6 0.05 0.04 0.03 -0.01 0.02 0.02 -0.01 0.02 -0.01 21 6 -0.00 0.02 0.02 -0.01 -0.05 0.02 -0.03 -0.04 -0.02 22 6 -0.05 -0.01 0.04 -0.00 -0.05 -0.00 -0.02 -0.04 -0.03 23 6 -0.04 -0.03 0.08 0.02 0.00 -0.02 0.01 0.02 -0.03 24 6 0.02 -0.00 0.10 0.02 0.07 -0.01 0.02 0.07 -0.02 25 6 0.07 0.03 0.07 0.00 0.07 0.01 0.01 0.07 -0.01 26 6 -0.03 0.02 -0.06 -0.04 -0.04 -0.00 0.01 -0.05 -0.03 27 6 -0.03 0.07 -0.09 0.05 0.11 0.07 0.01 -0.04 -0.04 28 6 -0.09 0.08 -0.09 0.12 0.18 0.10 0.01 -0.01 -0.03 29 6 -0.15 0.04 -0.06 0.09 0.10 0.05 0.02 0.02 -0.01 30 6 -0.15 -0.02 -0.03 -0.01 -0.05 -0.02 0.03 0.01 0.00 31 6 -0.09 -0.03 -0.03 -0.07 -0.11 -0.04 0.02 -0.02 -0.01 32 1 -0.09 0.02 0.24 0.07 -0.17 -0.16 -0.04 -0.09 0.05 33 1 0.21 -0.16 -0.16 0.05 -0.12 -0.13 -0.20 0.16 0.29 34 1 0.11 0.05 -0.07 -0.08 -0.04 0.01 -0.00 -0.11 -0.07 35 1 0.04 -0.11 -0.06 -0.07 -0.00 0.04 0.00 -0.11 -0.10 36 1 0.08 0.12 0.00 0.01 0.11 0.09 0.09 0.39 0.10 37 1 -0.01 0.03 -0.01 -0.03 -0.09 0.03 -0.05 -0.10 -0.02 38 1 -0.10 -0.03 0.03 -0.00 -0.11 -0.01 -0.03 -0.09 -0.04 39 1 0.03 -0.01 0.13 0.03 0.11 -0.02 0.04 0.12 -0.02 40 1 0.11 0.05 0.08 0.01 0.12 0.02 0.02 0.12 -0.01 41 1 0.01 0.11 -0.12 0.08 0.17 0.11 0.00 -0.06 -0.05 42 1 -0.19 0.04 -0.07 0.15 0.16 0.08 0.03 0.05 0.00 43 1 -0.19 -0.06 -0.00 -0.03 -0.11 -0.06 0.03 0.03 0.02 44 1 0.01 0.00 -0.07 -0.01 0.01 -0.05 -0.02 -0.13 0.02 45 1 -0.04 -0.00 -0.06 -0.04 0.03 -0.02 -0.02 -0.16 -0.01 46 1 0.17 -0.04 0.03 -0.11 -0.04 0.05 0.03 -0.12 0.04 47 1 0.17 -0.12 0.00 -0.11 -0.00 0.06 0.03 -0.12 -0.05 48 1 0.15 -0.12 -0.01 -0.10 -0.03 0.05 0.09 -0.15 -0.03 7 8 9 A A A Frequencies -- 59.5614 66.8516 78.0627 Red. masses -- 8.7489 5.7705 5.9631 Frc consts -- 0.0183 0.0152 0.0214 IR Inten -- 2.5793 0.3798 0.6247 Atom AN X Y Z X Y Z X Y Z 1 16 0.06 0.16 0.04 -0.01 -0.02 -0.00 0.06 0.01 0.09 2 9 0.02 0.02 0.06 0.09 0.11 0.07 -0.01 0.07 -0.11 3 9 -0.03 0.02 -0.02 -0.01 -0.04 -0.00 0.03 -0.04 0.02 4 8 0.03 0.00 0.02 -0.01 -0.07 -0.00 -0.09 -0.01 -0.06 5 7 0.01 0.02 -0.02 -0.06 -0.05 -0.03 -0.04 -0.00 -0.04 6 7 -0.05 0.17 0.08 -0.11 0.09 0.06 -0.06 -0.04 -0.02 7 7 0.03 -0.04 -0.15 -0.06 -0.10 -0.14 -0.03 0.01 0.05 8 7 -0.04 -0.16 -0.04 -0.01 -0.02 0.00 0.04 -0.04 -0.05 9 7 0.14 0.34 0.10 -0.03 -0.12 -0.06 -0.09 0.01 0.24 10 6 -0.04 0.13 0.00 -0.11 0.06 -0.01 -0.05 -0.03 0.03 11 6 0.06 -0.11 -0.16 -0.03 -0.16 -0.15 -0.03 0.03 0.01 12 6 0.02 -0.01 0.02 -0.04 -0.09 0.00 -0.06 0.02 -0.07 13 6 0.03 -0.00 0.02 -0.02 -0.08 -0.01 -0.07 0.01 -0.05 14 6 0.03 -0.01 0.00 -0.01 -0.09 -0.03 -0.09 0.05 0.01 15 6 0.04 -0.01 -0.00 0.03 -0.11 -0.00 -0.25 0.11 -0.05 16 6 0.01 -0.02 -0.00 -0.03 -0.06 -0.02 0.01 -0.01 0.01 17 6 -0.00 0.03 0.00 0.01 0.06 0.03 0.11 -0.04 0.03 18 6 -0.05 -0.13 -0.04 0.01 0.05 0.02 0.10 -0.06 -0.04 19 6 0.05 0.13 0.05 -0.00 -0.04 -0.03 -0.02 -0.02 0.13 20 6 -0.09 -0.20 -0.05 0.02 0.08 0.03 0.10 -0.06 -0.03 21 6 -0.09 -0.20 -0.05 0.03 0.06 0.03 0.06 -0.04 -0.04 22 6 -0.07 -0.12 -0.02 0.03 0.04 0.01 0.02 -0.02 0.00 23 6 -0.04 -0.07 -0.00 0.02 0.04 0.00 0.04 -0.04 0.05 24 6 -0.06 -0.14 -0.01 0.03 0.08 0.01 0.09 -0.06 0.06 25 6 -0.09 -0.21 -0.04 0.03 0.10 0.02 0.12 -0.07 0.02 26 6 0.01 0.00 0.02 -0.00 -0.05 0.00 -0.05 -0.00 -0.06 27 6 -0.00 0.00 -0.00 -0.03 -0.09 -0.01 -0.05 -0.04 -0.03 28 6 -0.02 0.02 0.00 0.02 0.01 0.02 0.03 -0.00 -0.01 29 6 -0.02 0.04 0.03 0.10 0.17 0.08 0.09 0.07 -0.03 30 6 -0.00 0.04 0.05 0.12 0.20 0.09 0.08 0.10 -0.06 31 6 0.01 0.02 0.04 0.06 0.08 0.05 0.00 0.05 -0.08 32 1 -0.08 0.22 0.06 -0.14 0.14 0.03 -0.06 -0.05 0.05 33 1 0.11 -0.24 -0.26 0.02 -0.27 -0.24 -0.01 0.06 0.01 34 1 0.01 -0.06 -0.02 -0.02 -0.07 -0.00 -0.08 -0.02 -0.06 35 1 0.03 -0.02 -0.00 -0.02 -0.11 -0.06 -0.08 0.11 0.12 36 1 0.00 0.10 0.02 0.02 0.10 0.04 0.16 -0.04 0.05 37 1 -0.11 -0.22 -0.06 0.03 0.05 0.03 0.05 -0.02 -0.07 38 1 -0.06 -0.09 -0.02 0.03 0.02 0.01 -0.02 -0.01 -0.00 39 1 -0.04 -0.12 -0.00 0.03 0.08 -0.00 0.10 -0.06 0.10 40 1 -0.09 -0.24 -0.04 0.03 0.12 0.02 0.16 -0.08 0.02 41 1 0.00 -0.01 -0.02 -0.08 -0.19 -0.05 -0.09 -0.08 -0.02 42 1 -0.03 0.06 0.03 0.15 0.26 0.11 0.15 0.11 -0.01 43 1 -0.00 0.06 0.07 0.19 0.31 0.13 0.13 0.15 -0.07 44 1 -0.00 -0.03 0.05 -0.07 -0.12 0.03 -0.04 0.04 -0.10 45 1 0.07 -0.01 0.02 0.01 -0.09 0.00 -0.10 0.04 -0.07 46 1 0.05 -0.01 0.00 0.02 -0.10 0.04 -0.25 0.06 -0.19 47 1 0.05 -0.01 -0.01 0.02 -0.11 -0.03 -0.25 0.13 0.02 48 1 0.05 -0.01 -0.00 0.07 -0.13 -0.01 -0.35 0.17 -0.03 10 11 12 A A A Frequencies -- 88.4442 107.7765 142.6370 Red. masses -- 5.2202 5.8459 6.0599 Frc consts -- 0.0241 0.0400 0.0726 IR Inten -- 0.0400 0.2319 5.3943 Atom AN X Y Z X Y Z X Y Z 1 16 -0.03 -0.02 0.01 -0.03 -0.05 0.02 0.06 0.00 -0.05 2 9 0.01 -0.09 0.03 -0.01 -0.01 -0.10 0.05 0.09 -0.01 3 9 0.01 0.07 -0.06 -0.01 -0.00 -0.08 0.03 0.04 -0.02 4 8 -0.00 -0.18 -0.08 0.01 0.03 -0.05 0.01 0.01 -0.03 5 7 0.14 -0.06 -0.05 0.01 0.01 -0.09 -0.06 0.01 0.04 6 7 0.08 0.11 0.06 -0.03 -0.05 -0.06 -0.04 -0.00 0.02 7 7 -0.03 0.15 0.08 0.03 0.06 0.09 -0.03 -0.05 -0.04 8 7 -0.02 0.03 0.02 0.03 0.12 0.12 0.03 -0.10 0.01 9 7 0.00 -0.02 -0.04 0.17 0.07 -0.08 0.24 -0.08 -0.23 10 6 -0.02 0.23 0.13 -0.01 -0.02 0.05 -0.02 -0.04 -0.03 11 6 0.07 -0.03 -0.03 0.04 0.08 0.00 -0.05 -0.02 0.01 12 6 0.15 -0.09 -0.01 -0.02 0.05 -0.14 -0.03 -0.02 0.02 13 6 0.05 -0.08 -0.03 -0.01 -0.00 -0.06 0.01 0.01 -0.02 14 6 -0.03 0.04 0.02 0.02 -0.02 0.05 0.01 0.01 -0.02 15 6 -0.22 0.06 -0.00 0.06 -0.11 0.17 -0.12 0.13 -0.17 16 6 -0.02 0.02 0.02 0.03 0.07 0.09 0.06 -0.09 -0.03 17 6 -0.03 -0.02 0.00 -0.05 -0.04 0.04 0.01 0.04 -0.01 18 6 -0.02 0.01 0.01 -0.02 0.04 0.10 0.00 -0.03 0.03 19 6 -0.00 0.00 -0.02 0.04 -0.02 0.00 0.03 -0.02 0.05 20 6 -0.01 0.02 0.01 -0.05 -0.01 0.09 -0.04 -0.01 0.10 21 6 -0.01 0.02 0.01 -0.04 -0.05 0.09 -0.06 0.01 0.11 22 6 -0.00 0.02 0.01 -0.03 -0.08 0.07 -0.07 0.02 0.14 23 6 -0.00 0.02 0.00 -0.04 -0.08 0.04 -0.06 0.01 0.17 24 6 -0.01 0.03 0.00 -0.08 -0.08 0.04 -0.05 -0.00 0.17 25 6 -0.01 0.03 0.01 -0.08 -0.05 0.07 -0.03 -0.02 0.14 26 6 0.02 -0.07 -0.03 -0.03 -0.05 -0.09 0.02 0.04 -0.02 27 6 0.02 -0.03 -0.05 -0.04 -0.06 -0.10 0.02 0.05 -0.02 28 6 0.01 0.01 -0.04 0.01 0.02 -0.07 0.01 0.01 -0.03 29 6 -0.02 0.01 -0.01 0.08 0.15 -0.03 -0.03 -0.06 -0.06 30 6 -0.02 -0.03 0.01 0.07 0.13 -0.04 -0.02 -0.04 -0.05 31 6 0.01 -0.07 0.00 0.01 0.02 -0.08 0.02 0.03 -0.03 32 1 -0.09 0.38 0.22 -0.04 -0.06 0.10 -0.01 -0.06 -0.05 33 1 0.09 -0.14 -0.10 0.07 0.13 -0.00 -0.06 -0.02 0.01 34 1 -0.01 -0.15 -0.06 0.06 0.10 -0.00 0.03 -0.00 -0.04 35 1 0.03 0.13 0.08 -0.00 -0.06 -0.00 0.02 0.06 0.11 36 1 -0.03 -0.05 -0.00 -0.09 -0.11 0.00 -0.01 0.10 -0.01 37 1 -0.01 0.02 0.02 -0.03 -0.04 0.12 -0.07 0.01 0.09 38 1 0.00 0.01 0.01 -0.01 -0.09 0.07 -0.10 0.04 0.14 39 1 -0.01 0.03 -0.01 -0.09 -0.09 0.01 -0.05 -0.01 0.19 40 1 -0.02 0.03 0.01 -0.10 -0.04 0.06 -0.01 -0.03 0.15 41 1 0.04 -0.03 -0.07 -0.07 -0.12 -0.12 0.04 0.07 -0.01 42 1 -0.03 0.04 -0.00 0.13 0.24 -0.00 -0.06 -0.12 -0.08 43 1 -0.03 -0.04 0.04 0.12 0.21 -0.01 -0.04 -0.08 -0.06 44 1 0.13 -0.09 0.07 0.02 0.06 -0.22 -0.05 -0.04 0.03 45 1 0.22 -0.11 -0.01 -0.10 0.11 -0.13 -0.03 -0.05 0.01 46 1 -0.29 -0.04 -0.06 0.06 -0.08 0.26 -0.09 0.11 -0.40 47 1 -0.28 0.17 0.03 0.06 -0.10 0.20 -0.09 0.10 -0.10 48 1 -0.24 0.09 0.00 0.08 -0.21 0.14 -0.30 0.28 -0.12 13 14 15 A A A Frequencies -- 148.7408 156.9131 169.4692 Red. masses -- 8.4671 7.7918 7.2055 Frc consts -- 0.1104 0.1130 0.1219 IR Inten -- 9.6657 2.3630 2.1520 Atom AN X Y Z X Y Z X Y Z 1 16 -0.03 -0.05 0.02 -0.02 0.07 0.08 0.01 -0.03 -0.02 2 9 0.17 0.33 0.05 0.05 0.20 -0.03 -0.20 0.09 -0.18 3 9 0.13 0.19 0.05 0.06 0.10 0.04 -0.00 -0.14 0.21 4 8 -0.02 -0.07 -0.08 -0.03 0.01 -0.02 -0.06 -0.05 -0.14 5 7 -0.03 -0.06 0.02 0.06 -0.01 -0.08 0.13 -0.09 0.01 6 7 -0.03 -0.02 0.02 0.03 -0.00 -0.04 0.15 0.03 0.03 7 7 -0.07 -0.04 -0.02 0.04 0.07 0.04 -0.01 0.06 0.00 8 7 0.03 0.16 0.05 -0.10 -0.19 -0.03 0.02 -0.01 -0.03 9 7 0.00 0.13 0.10 -0.06 -0.21 -0.05 0.07 0.03 -0.04 10 6 -0.05 -0.01 -0.00 0.02 0.04 0.03 0.06 0.12 0.02 11 6 -0.06 -0.07 -0.01 0.07 0.04 -0.03 0.04 -0.07 0.00 12 6 -0.01 -0.08 0.03 0.02 0.03 -0.06 0.10 -0.07 0.11 13 6 -0.01 -0.03 -0.03 -0.03 0.01 -0.02 -0.06 0.02 -0.00 14 6 -0.02 -0.02 -0.01 -0.01 -0.03 0.02 -0.02 -0.04 -0.03 15 6 -0.02 -0.09 0.10 0.11 -0.11 0.12 0.14 -0.05 -0.04 16 6 -0.01 0.06 0.03 -0.05 -0.02 0.03 -0.01 -0.05 -0.03 17 6 0.03 0.05 0.04 -0.09 -0.17 -0.01 0.05 0.06 0.00 18 6 0.05 0.13 0.04 -0.11 -0.24 -0.04 0.04 0.05 -0.01 19 6 -0.01 -0.04 -0.01 0.04 0.06 0.03 -0.01 -0.02 0.02 20 6 0.04 0.07 0.01 -0.07 -0.15 -0.02 0.02 0.04 0.01 21 6 0.03 -0.01 -0.00 -0.01 -0.03 0.01 -0.01 0.02 0.00 22 6 -0.01 -0.11 -0.04 0.07 0.15 0.05 -0.04 -0.03 0.01 23 6 -0.02 -0.12 -0.05 0.10 0.19 0.06 -0.05 -0.05 0.03 24 6 -0.02 -0.09 -0.05 0.07 0.14 0.05 -0.02 -0.04 0.04 25 6 0.01 0.01 -0.02 -0.01 -0.04 0.01 0.02 0.00 0.03 26 6 -0.01 0.01 -0.03 -0.06 -0.01 -0.04 -0.14 0.11 0.02 27 6 0.00 0.02 -0.02 -0.05 -0.02 -0.03 -0.12 0.08 0.08 28 6 0.00 -0.01 -0.03 -0.01 -0.01 -0.02 -0.03 0.00 0.08 29 6 -0.10 -0.21 -0.11 -0.03 -0.07 -0.07 0.03 0.01 -0.00 30 6 -0.08 -0.16 -0.10 -0.03 -0.05 -0.08 -0.01 0.05 -0.07 31 6 0.02 0.04 -0.03 -0.02 0.03 -0.05 -0.12 0.09 -0.06 32 1 -0.05 0.02 -0.01 -0.01 0.05 0.08 0.04 0.23 0.03 33 1 -0.06 -0.10 -0.01 0.10 0.05 -0.05 0.01 -0.15 -0.01 34 1 0.01 -0.01 -0.04 -0.03 -0.04 -0.06 -0.00 -0.05 -0.13 35 1 -0.02 -0.03 -0.05 -0.04 -0.08 -0.05 -0.06 -0.11 -0.06 36 1 0.04 -0.01 0.03 -0.08 -0.16 -0.00 0.06 0.10 0.02 37 1 0.05 0.01 0.01 -0.04 -0.07 -0.01 -0.00 0.03 -0.01 38 1 -0.01 -0.14 -0.04 0.10 0.22 0.06 -0.07 -0.04 0.01 39 1 -0.04 -0.12 -0.07 0.10 0.19 0.07 -0.02 -0.06 0.05 40 1 0.01 0.04 -0.02 -0.03 -0.10 0.00 0.04 0.01 0.03 41 1 0.03 0.07 0.00 -0.05 -0.00 -0.01 -0.16 0.08 0.14 42 1 -0.15 -0.31 -0.14 -0.03 -0.10 -0.07 0.09 -0.03 -0.00 43 1 -0.10 -0.22 -0.13 -0.03 -0.05 -0.09 0.03 0.04 -0.14 44 1 -0.03 -0.10 0.09 0.05 0.06 -0.06 0.08 -0.02 0.28 45 1 0.05 -0.14 0.01 0.02 0.06 -0.05 0.24 -0.15 0.10 46 1 -0.08 -0.14 0.24 0.11 -0.07 0.27 0.20 0.03 0.02 47 1 -0.08 -0.01 0.06 0.11 -0.12 0.07 0.19 -0.14 -0.09 48 1 0.11 -0.18 0.07 0.22 -0.21 0.09 0.18 -0.06 -0.04 16 17 18 A A A Frequencies -- 184.8590 204.3348 217.8919 Red. masses -- 4.9424 2.7883 1.5386 Frc consts -- 0.0995 0.0686 0.0430 IR Inten -- 1.3932 6.4937 0.5389 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 0.04 0.03 -0.04 -0.01 -0.01 -0.03 -0.02 0.00 2 9 -0.03 -0.04 -0.12 0.00 0.02 -0.05 0.00 0.00 -0.01 3 9 -0.03 -0.06 -0.11 0.00 0.01 -0.04 -0.01 -0.01 -0.03 4 8 0.05 -0.02 -0.09 0.01 0.01 -0.01 -0.01 0.01 0.02 5 7 -0.06 -0.00 0.19 0.01 -0.00 0.02 0.01 0.01 -0.02 6 7 0.01 0.03 0.11 0.02 0.01 0.01 -0.00 0.01 -0.01 7 7 -0.07 -0.10 -0.08 -0.00 -0.00 -0.01 0.02 0.02 0.01 8 7 0.00 0.06 0.04 -0.04 -0.05 0.07 -0.04 -0.06 -0.01 9 7 -0.03 -0.04 0.01 -0.06 -0.01 0.13 0.01 0.00 0.04 10 6 0.00 -0.02 -0.06 0.01 0.01 -0.00 0.01 0.00 0.00 11 6 -0.11 -0.09 0.07 -0.00 -0.01 0.01 0.02 0.02 -0.01 12 6 0.02 -0.09 0.14 0.01 -0.01 0.02 -0.01 0.02 -0.02 13 6 0.05 0.02 -0.01 0.00 0.01 -0.00 -0.00 0.00 0.01 14 6 0.03 0.05 0.03 0.01 -0.02 0.01 -0.01 -0.02 -0.02 15 6 -0.03 -0.00 0.12 0.05 0.05 -0.10 -0.00 0.01 -0.06 16 6 0.02 0.09 0.05 -0.01 -0.06 0.01 -0.04 -0.06 -0.02 17 6 -0.05 -0.10 -0.01 -0.06 0.06 0.05 -0.00 0.06 0.04 18 6 -0.03 -0.05 0.01 -0.07 0.01 0.09 -0.02 0.01 0.02 19 6 0.02 0.02 0.00 0.07 -0.02 -0.03 0.03 -0.03 0.01 20 6 -0.03 -0.05 0.00 -0.05 0.00 0.08 -0.00 0.01 0.03 21 6 -0.00 -0.02 0.01 0.03 -0.04 0.09 0.02 -0.01 0.04 22 6 0.03 0.03 0.01 0.11 -0.05 0.02 0.03 -0.03 0.01 23 6 0.04 0.05 0.00 0.09 -0.02 -0.06 0.02 -0.03 0.00 24 6 0.02 0.03 -0.00 0.00 0.02 -0.07 0.00 -0.01 -0.00 25 6 -0.02 -0.02 -0.00 -0.07 0.02 0.01 -0.01 0.01 0.02 26 6 0.06 0.09 -0.02 0.01 0.01 -0.02 0.02 0.02 0.00 27 6 0.07 0.12 -0.03 0.01 0.02 -0.02 0.03 0.04 0.01 28 6 0.04 0.05 -0.06 0.01 0.01 -0.03 0.01 0.02 -0.01 29 6 0.04 0.03 -0.07 0.01 0.00 -0.04 -0.00 -0.00 -0.01 30 6 0.04 0.03 -0.07 0.01 0.01 -0.03 0.00 0.00 -0.01 31 6 0.04 0.03 -0.06 0.01 0.01 -0.03 0.01 0.01 -0.00 32 1 0.06 -0.00 -0.16 0.01 0.02 -0.01 0.00 -0.01 0.02 33 1 -0.18 -0.13 0.11 -0.01 -0.02 0.01 0.04 0.03 -0.02 34 1 0.08 -0.02 -0.08 0.02 0.02 0.00 -0.03 -0.02 0.00 35 1 0.05 0.07 0.01 -0.00 -0.03 0.04 -0.00 -0.01 -0.02 36 1 -0.07 -0.17 -0.04 -0.08 0.12 0.06 0.01 0.12 0.05 37 1 -0.00 -0.04 0.01 0.05 -0.08 0.17 0.03 -0.01 0.06 38 1 0.05 0.04 0.01 0.18 -0.08 0.03 0.04 -0.04 0.02 39 1 0.02 0.04 -0.01 -0.02 0.04 -0.15 -0.01 -0.01 -0.03 40 1 -0.03 -0.03 -0.01 -0.14 0.05 0.00 -0.01 0.02 0.02 41 1 0.09 0.14 -0.03 0.01 0.02 -0.03 0.03 0.05 0.01 42 1 0.01 -0.01 -0.09 0.00 -0.00 -0.04 -0.02 -0.03 -0.02 43 1 0.02 -0.00 -0.07 0.01 0.00 -0.03 -0.01 -0.01 -0.01 44 1 -0.05 -0.13 0.26 0.01 -0.01 0.04 0.00 0.03 -0.04 45 1 0.09 -0.24 0.11 0.02 -0.03 0.01 -0.02 0.05 -0.01 46 1 -0.20 -0.16 0.34 0.29 0.28 -0.45 -0.28 -0.27 0.30 47 1 -0.19 0.20 -0.00 0.28 -0.23 0.13 -0.27 0.31 -0.45 48 1 0.23 -0.09 0.09 -0.38 0.17 -0.06 0.55 0.02 -0.06 19 20 21 A A A Frequencies -- 225.9782 251.3826 273.0797 Red. masses -- 5.4230 6.1113 7.5795 Frc consts -- 0.1632 0.2275 0.3330 IR Inten -- 3.5102 0.2457 0.9969 Atom AN X Y Z X Y Z X Y Z 1 16 -0.10 -0.05 0.18 -0.00 0.04 -0.03 -0.10 0.11 -0.11 2 9 0.06 -0.04 -0.02 0.02 -0.01 0.07 0.01 -0.06 0.05 3 9 -0.02 0.02 -0.15 -0.07 -0.14 -0.01 0.03 0.05 0.02 4 8 -0.09 -0.03 0.06 -0.08 -0.10 -0.05 -0.14 -0.13 -0.02 5 7 0.02 0.01 0.03 0.00 -0.09 -0.19 -0.02 0.04 0.06 6 7 0.04 0.03 0.02 -0.09 -0.10 -0.11 -0.00 0.03 0.04 7 7 0.01 0.01 -0.01 -0.03 0.02 0.06 0.01 -0.02 -0.02 8 7 -0.11 -0.03 -0.08 0.01 0.09 0.02 -0.06 0.20 -0.04 9 7 0.07 0.04 -0.07 0.02 -0.04 0.03 0.15 -0.13 0.12 10 6 0.03 0.02 -0.01 -0.10 -0.03 0.05 0.02 -0.00 -0.02 11 6 0.01 -0.00 0.01 0.03 -0.03 -0.11 -0.02 0.01 0.03 12 6 0.00 0.01 0.03 -0.02 -0.02 -0.08 0.00 0.01 0.02 13 6 -0.03 0.02 0.01 -0.03 -0.01 -0.03 -0.04 0.02 -0.02 14 6 -0.09 0.00 -0.02 -0.03 0.01 -0.03 -0.06 0.09 -0.08 15 6 0.14 0.00 -0.04 0.01 -0.03 0.02 0.15 0.08 -0.07 16 6 -0.16 -0.02 -0.01 0.01 0.07 0.00 -0.08 0.16 -0.06 17 6 0.07 -0.01 0.09 -0.03 -0.03 -0.04 -0.09 0.01 -0.13 18 6 0.03 -0.00 -0.04 -0.01 0.01 -0.00 -0.04 0.06 -0.06 19 6 -0.07 -0.03 0.04 0.05 0.00 0.03 0.15 -0.07 0.16 20 6 0.08 0.04 -0.06 -0.01 -0.03 0.00 0.01 -0.03 -0.04 21 6 0.01 0.06 -0.07 0.01 -0.04 0.01 0.07 -0.07 -0.01 22 6 -0.09 0.01 -0.01 0.03 -0.01 0.02 0.08 -0.03 0.04 23 6 -0.09 -0.05 0.05 0.05 0.01 0.03 0.13 -0.04 0.13 24 6 0.00 -0.04 0.07 0.02 -0.01 0.02 0.07 -0.06 0.11 25 6 0.09 0.01 0.00 -0.01 -0.04 0.02 0.06 -0.08 0.06 26 6 0.07 0.02 -0.01 0.08 0.14 0.05 -0.02 -0.05 -0.02 27 6 0.09 0.06 -0.02 0.19 0.32 0.13 -0.07 -0.15 -0.04 28 6 0.04 0.03 -0.05 0.07 0.12 0.07 -0.03 -0.06 -0.01 29 6 0.01 0.00 -0.05 -0.03 -0.04 0.02 0.00 0.01 0.02 30 6 0.03 -0.00 -0.03 -0.01 0.00 0.03 -0.01 -0.01 0.02 31 6 0.06 -0.00 -0.02 0.04 0.07 0.05 -0.01 -0.04 0.00 32 1 0.04 0.03 -0.02 -0.17 -0.01 0.16 0.04 -0.02 -0.05 33 1 -0.00 -0.01 0.02 0.09 -0.02 -0.16 -0.04 0.02 0.05 34 1 -0.17 -0.07 0.03 -0.07 -0.04 -0.01 -0.20 -0.07 0.01 35 1 -0.10 -0.04 -0.10 -0.04 -0.02 -0.04 -0.07 0.05 -0.16 36 1 0.16 -0.00 0.15 -0.06 -0.08 -0.06 -0.13 -0.07 -0.16 37 1 0.00 0.11 -0.13 0.01 -0.05 0.02 0.07 -0.09 0.01 38 1 -0.16 0.02 -0.03 0.03 0.01 0.02 0.02 0.01 0.03 39 1 0.02 -0.06 0.13 0.01 -0.00 0.01 0.06 -0.06 0.08 40 1 0.16 0.01 0.01 -0.00 -0.05 0.01 0.13 -0.13 0.07 41 1 0.11 0.08 -0.04 0.23 0.40 0.16 -0.10 -0.20 -0.05 42 1 -0.02 -0.04 -0.06 -0.13 -0.23 -0.04 0.05 0.08 0.05 43 1 0.00 -0.03 -0.02 -0.06 -0.10 -0.01 0.01 0.03 0.03 44 1 0.01 0.04 0.05 -0.02 -0.02 -0.12 -0.01 0.01 0.05 45 1 0.01 -0.00 0.03 -0.00 0.07 -0.05 0.00 -0.04 0.00 46 1 0.37 0.27 -0.17 0.11 0.09 -0.07 0.18 0.16 0.06 47 1 0.35 -0.29 0.06 0.11 -0.14 0.15 0.16 0.00 -0.22 48 1 -0.09 0.03 -0.03 -0.16 -0.06 0.01 0.29 0.08 -0.07 22 23 24 A A A Frequencies -- 281.9442 284.2508 290.5861 Red. masses -- 5.5415 7.0768 4.5575 Frc consts -- 0.2595 0.3369 0.2267 IR Inten -- 0.2874 1.4774 5.0661 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.06 0.07 0.00 -0.11 -0.00 -0.04 -0.02 -0.11 2 9 -0.00 -0.00 -0.02 0.01 -0.02 0.04 0.00 0.03 -0.05 3 9 0.00 0.03 -0.01 0.01 -0.03 0.03 -0.03 0.02 -0.07 4 8 0.04 0.10 0.07 -0.08 -0.20 -0.16 -0.02 0.14 0.19 5 7 0.05 -0.16 -0.06 -0.09 0.23 0.07 0.07 -0.06 0.03 6 7 0.04 -0.10 -0.03 -0.07 0.13 0.04 0.10 0.00 0.02 7 7 -0.11 -0.00 0.02 0.15 -0.00 -0.03 -0.02 0.02 -0.01 8 7 0.05 0.16 0.06 0.04 0.03 0.01 -0.02 -0.02 -0.06 9 7 -0.07 -0.09 -0.06 -0.07 -0.08 -0.05 0.04 -0.06 0.02 10 6 -0.06 0.02 0.02 0.07 -0.04 -0.03 0.04 0.06 -0.01 11 6 -0.04 -0.13 -0.03 0.04 0.19 0.04 0.00 -0.06 0.02 12 6 -0.01 -0.03 -0.01 0.01 0.03 0.00 -0.02 0.04 0.03 13 6 -0.00 0.02 0.02 0.00 -0.03 -0.03 -0.04 0.02 0.03 14 6 0.02 0.03 0.01 -0.03 -0.04 -0.01 -0.05 -0.04 -0.03 15 6 0.10 0.13 -0.12 -0.02 -0.09 0.03 -0.17 -0.17 0.13 16 6 0.00 0.04 0.03 0.00 -0.05 -0.01 -0.03 -0.03 -0.05 17 6 0.07 0.09 0.08 0.11 0.21 0.09 0.03 0.16 -0.02 18 6 0.06 0.10 0.04 0.06 0.10 0.03 0.01 0.05 -0.03 19 6 0.02 0.16 0.02 0.03 0.15 0.01 0.05 0.01 0.06 20 6 -0.02 -0.09 -0.03 -0.03 -0.08 -0.02 0.01 -0.02 -0.03 21 6 -0.09 -0.14 -0.05 -0.09 -0.14 -0.04 0.00 -0.05 -0.03 22 6 -0.03 0.03 -0.01 -0.02 0.02 -0.01 0.02 -0.00 -0.00 23 6 0.04 0.17 0.02 0.05 0.17 0.02 0.05 0.02 0.05 24 6 -0.00 0.00 -0.00 -0.01 0.00 -0.01 0.02 -0.03 0.04 25 6 -0.06 -0.15 -0.05 -0.07 -0.14 -0.04 0.01 -0.06 0.00 26 6 -0.00 -0.02 -0.00 0.00 0.01 -0.00 0.01 0.01 0.01 27 6 -0.02 -0.05 -0.02 0.02 0.04 0.01 0.03 0.03 0.01 28 6 -0.01 -0.02 -0.01 0.01 0.01 0.01 0.01 0.02 -0.00 29 6 0.00 0.00 -0.00 -0.00 -0.01 0.00 0.01 0.00 -0.01 30 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.00 -0.01 31 6 0.00 -0.01 -0.01 0.00 0.01 0.01 0.01 -0.00 -0.01 32 1 -0.09 0.11 0.05 0.11 -0.18 -0.07 0.04 0.12 -0.03 33 1 -0.05 -0.20 -0.04 0.08 0.28 0.05 -0.03 -0.10 0.04 34 1 0.05 0.13 0.09 -0.03 -0.13 -0.11 -0.11 0.07 0.13 35 1 0.02 0.04 0.01 -0.05 -0.07 -0.01 -0.04 -0.04 -0.04 36 1 0.09 0.04 0.08 0.15 0.29 0.13 0.04 0.25 -0.00 37 1 -0.14 -0.22 -0.09 -0.14 -0.24 -0.07 -0.02 -0.09 -0.04 38 1 -0.03 0.04 -0.01 -0.02 0.02 -0.01 -0.02 0.01 -0.01 39 1 0.00 -0.01 0.03 -0.01 -0.01 0.01 0.02 -0.03 0.04 40 1 -0.09 -0.23 -0.06 -0.11 -0.21 -0.06 0.04 -0.10 0.00 41 1 -0.03 -0.07 -0.02 0.02 0.04 0.01 0.04 0.05 0.02 42 1 0.02 0.03 0.01 -0.02 -0.03 -0.01 0.01 -0.01 -0.01 43 1 0.01 0.02 0.01 -0.01 -0.02 -0.01 0.00 -0.01 -0.01 44 1 0.04 0.04 -0.01 -0.07 -0.09 0.02 0.05 0.13 0.02 45 1 -0.03 -0.01 -0.01 0.06 0.01 0.00 -0.07 0.04 0.03 46 1 0.04 0.07 -0.05 0.01 -0.04 0.01 -0.13 -0.13 0.08 47 1 0.03 0.16 -0.38 0.01 -0.11 0.12 -0.12 -0.15 0.42 48 1 0.32 0.28 -0.08 -0.11 -0.14 0.02 -0.40 -0.34 0.08 25 26 27 A A A Frequencies -- 315.3653 338.8994 377.1035 Red. masses -- 7.4199 8.5912 4.1398 Frc consts -- 0.4348 0.5814 0.3469 IR Inten -- 6.0892 5.8526 5.3385 Atom AN X Y Z X Y Z X Y Z 1 16 -0.17 -0.00 0.07 0.08 -0.02 0.00 -0.01 -0.06 -0.07 2 9 0.03 -0.06 0.14 0.18 -0.19 0.28 -0.00 -0.07 -0.00 3 9 0.06 -0.09 0.15 0.08 -0.07 0.07 0.03 0.05 -0.02 4 8 0.31 0.24 -0.23 -0.23 0.15 -0.15 -0.02 0.01 -0.05 5 7 -0.02 0.01 -0.02 0.07 -0.08 0.08 -0.02 -0.02 -0.09 6 7 -0.03 -0.01 -0.02 0.12 0.01 0.06 -0.08 -0.06 -0.07 7 7 0.01 -0.00 0.01 -0.05 0.00 -0.03 -0.02 -0.01 0.04 8 7 -0.12 0.01 -0.05 0.05 -0.05 -0.01 -0.03 -0.14 -0.04 9 7 0.07 -0.04 0.03 -0.04 0.02 -0.00 0.01 0.01 0.00 10 6 -0.01 -0.02 0.00 0.04 0.07 -0.01 -0.07 -0.04 0.03 11 6 0.00 0.01 -0.01 -0.02 -0.09 0.05 0.00 -0.00 -0.07 12 6 0.03 -0.05 -0.02 -0.07 0.10 0.00 0.04 -0.04 0.10 13 6 0.09 0.01 -0.07 -0.21 0.15 -0.11 -0.00 0.07 0.03 14 6 0.06 -0.03 -0.04 -0.13 0.02 -0.02 0.00 0.16 0.10 15 6 -0.09 -0.05 -0.02 0.01 -0.02 0.03 0.06 0.15 0.19 16 6 -0.11 0.01 -0.03 0.04 -0.03 -0.00 0.01 0.01 0.02 17 6 -0.02 0.07 0.04 0.03 -0.03 0.00 0.03 0.15 0.03 18 6 -0.04 0.02 -0.03 0.02 -0.03 0.01 -0.02 -0.03 -0.01 19 6 0.03 -0.03 0.07 0.00 0.01 -0.06 -0.01 -0.02 0.00 20 6 0.02 -0.00 -0.06 -0.04 0.00 0.07 0.00 -0.01 -0.02 21 6 0.03 -0.01 -0.05 -0.02 -0.00 0.08 0.01 0.01 -0.02 22 6 0.01 0.00 -0.01 0.01 -0.01 0.03 0.00 0.02 -0.01 23 6 0.03 -0.02 0.05 -0.00 0.01 -0.03 -0.01 -0.02 -0.00 24 6 0.03 -0.03 0.05 -0.03 0.02 -0.03 0.01 -0.00 0.00 25 6 0.04 -0.02 0.00 -0.06 0.03 0.02 0.02 0.01 -0.00 26 6 -0.01 0.02 -0.05 -0.02 0.05 -0.12 0.02 0.06 0.02 27 6 -0.02 0.03 -0.03 -0.01 0.02 -0.06 -0.03 -0.06 -0.01 28 6 -0.01 0.01 -0.01 0.02 0.01 -0.05 -0.03 -0.08 -0.02 29 6 -0.01 0.02 -0.01 0.02 0.02 -0.07 -0.01 -0.06 -0.02 30 6 -0.03 0.02 -0.00 -0.03 0.05 -0.10 0.04 0.05 0.00 31 6 -0.03 0.01 0.00 0.01 0.02 -0.09 0.05 0.07 0.01 32 1 -0.02 -0.04 0.02 0.05 0.15 -0.06 -0.10 -0.06 0.09 33 1 0.02 0.03 -0.02 -0.09 -0.16 0.07 0.05 0.01 -0.10 34 1 0.48 0.18 -0.24 -0.12 0.20 -0.11 0.01 -0.03 -0.07 35 1 0.14 0.05 -0.11 -0.25 -0.11 0.06 -0.00 0.16 0.13 36 1 0.03 0.09 0.08 0.03 -0.02 0.00 0.05 0.28 0.06 37 1 0.02 -0.01 -0.06 -0.02 -0.01 0.11 0.00 0.01 -0.02 38 1 -0.05 0.03 -0.02 0.07 -0.03 0.04 0.00 0.04 -0.01 39 1 0.03 -0.03 0.06 -0.04 0.03 -0.06 0.01 0.00 0.01 40 1 0.10 -0.05 0.01 -0.12 0.06 0.02 0.04 0.03 0.00 41 1 -0.01 0.05 -0.04 -0.01 0.02 -0.05 -0.04 -0.08 -0.01 42 1 -0.03 0.04 -0.01 0.03 0.01 -0.08 -0.02 -0.09 -0.03 43 1 -0.02 0.02 -0.01 -0.00 0.05 -0.13 0.06 0.07 0.00 44 1 -0.03 -0.10 0.07 0.05 0.29 0.06 -0.09 -0.10 0.37 45 1 0.12 -0.13 -0.04 -0.15 0.01 -0.04 0.34 -0.15 0.10 46 1 -0.09 -0.07 -0.15 0.01 0.02 0.18 0.10 0.22 0.29 47 1 -0.07 -0.02 0.14 0.00 -0.04 -0.06 0.10 0.10 0.22 48 1 -0.26 -0.06 -0.03 0.14 -0.09 0.01 0.08 0.05 0.16 28 29 30 A A A Frequencies -- 387.4929 393.6281 403.2159 Red. masses -- 4.3100 2.7697 6.4928 Frc consts -- 0.3813 0.2529 0.6219 IR Inten -- 4.0947 4.0735 11.2506 Atom AN X Y Z X Y Z X Y Z 1 16 -0.02 -0.03 -0.04 0.02 0.01 0.00 0.01 0.00 -0.01 2 9 0.04 0.09 0.03 0.04 0.04 0.02 0.09 -0.05 0.01 3 9 -0.04 -0.09 0.01 -0.03 -0.02 -0.07 0.04 -0.10 0.23 4 8 0.02 -0.07 -0.03 -0.03 0.08 0.01 -0.01 -0.08 0.29 5 7 0.01 -0.03 0.05 -0.02 0.03 -0.06 -0.02 0.02 -0.03 6 7 0.02 -0.01 0.04 -0.05 -0.00 -0.05 -0.04 -0.00 -0.03 7 7 -0.05 -0.02 -0.02 0.04 0.01 0.03 0.02 -0.00 0.01 8 7 -0.03 -0.09 -0.01 0.02 0.03 0.00 -0.01 0.01 0.03 9 7 0.01 0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.01 10 6 -0.01 0.01 -0.01 -0.01 -0.02 0.02 -0.01 -0.03 0.01 11 6 -0.04 -0.05 0.03 0.04 0.05 -0.04 0.01 0.04 -0.02 12 6 -0.01 0.05 -0.11 0.03 -0.07 0.14 0.05 -0.07 0.05 13 6 0.05 -0.01 0.00 -0.06 0.03 0.00 0.06 -0.05 0.04 14 6 0.04 0.10 0.08 -0.04 -0.02 -0.01 0.04 -0.01 0.01 15 6 0.06 0.13 0.10 -0.01 -0.02 -0.03 -0.00 0.00 -0.00 16 6 0.01 0.01 0.03 -0.00 -0.01 -0.01 0.00 0.00 0.01 17 6 0.01 0.10 0.02 -0.00 -0.03 -0.02 -0.01 0.00 0.01 18 6 -0.02 -0.02 -0.00 0.01 0.01 -0.00 -0.00 0.01 0.02 19 6 -0.02 -0.02 0.01 0.01 0.01 -0.00 -0.01 0.01 0.01 20 6 0.01 -0.02 -0.02 -0.00 0.01 0.01 0.02 -0.00 -0.01 21 6 0.01 0.01 -0.03 -0.00 -0.00 0.01 0.02 0.02 -0.01 22 6 0.00 0.02 -0.01 0.00 -0.01 0.00 -0.02 -0.02 -0.01 23 6 -0.01 -0.01 0.00 0.00 0.01 -0.00 -0.01 0.00 0.00 24 6 0.01 -0.00 0.01 -0.01 0.00 -0.00 0.02 0.02 0.01 25 6 0.03 0.01 -0.01 -0.01 -0.00 0.00 0.01 -0.03 -0.02 26 6 -0.03 -0.08 -0.02 -0.03 -0.03 -0.01 0.02 -0.00 -0.03 27 6 0.01 0.04 -0.00 0.00 -0.03 0.02 -0.09 0.10 -0.17 28 6 0.06 0.14 0.03 0.07 0.05 0.04 -0.12 0.13 -0.17 29 6 0.07 0.17 0.05 0.09 0.10 0.06 -0.08 0.15 -0.24 30 6 -0.10 -0.15 -0.04 -0.05 -0.12 -0.05 -0.07 0.05 -0.10 31 6 -0.09 -0.16 -0.05 -0.06 -0.11 -0.05 0.03 -0.00 -0.08 32 1 0.00 0.04 -0.04 -0.03 -0.07 0.06 -0.02 -0.06 0.03 33 1 -0.09 -0.09 0.05 0.09 0.09 -0.06 0.04 0.07 -0.03 34 1 0.02 -0.07 -0.04 0.01 0.10 0.02 -0.26 -0.14 0.21 35 1 0.06 0.14 0.09 -0.06 -0.05 -0.01 0.06 0.02 -0.00 36 1 0.02 0.19 0.05 -0.01 -0.07 -0.03 -0.03 -0.01 -0.01 37 1 0.01 0.01 -0.04 -0.00 -0.01 0.02 0.03 0.06 -0.03 38 1 -0.01 0.04 -0.01 0.00 -0.02 0.00 -0.04 -0.04 -0.02 39 1 0.02 0.00 0.02 -0.01 -0.00 -0.01 0.04 0.04 0.03 40 1 0.05 0.02 -0.00 -0.02 -0.01 0.00 0.01 -0.06 -0.02 41 1 0.01 0.02 -0.03 -0.03 -0.06 0.04 -0.00 0.09 -0.32 42 1 0.12 0.29 0.08 0.17 0.19 0.10 -0.15 0.20 -0.23 43 1 -0.14 -0.21 -0.05 -0.06 -0.17 -0.09 -0.14 0.04 0.01 44 1 0.11 0.08 -0.41 -0.14 -0.12 0.57 -0.06 -0.15 0.22 45 1 -0.33 0.18 -0.10 0.47 -0.27 0.13 0.25 -0.15 0.05 46 1 0.08 0.16 0.14 -0.02 -0.02 -0.01 -0.01 -0.02 -0.04 47 1 0.08 0.09 0.09 -0.02 -0.02 -0.06 -0.01 0.02 0.01 48 1 0.09 0.10 0.10 0.02 -0.01 -0.03 -0.02 0.02 0.00 31 32 33 A A A Frequencies -- 407.4295 439.4880 463.6701 Red. masses -- 2.9238 5.5798 12.9601 Frc consts -- 0.2860 0.6350 1.6416 IR Inten -- 0.1809 2.9665 1.5286 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.01 -0.01 0.03 -0.08 0.00 -0.01 0.00 2 9 0.00 -0.00 -0.00 0.03 -0.02 0.02 -0.36 0.11 0.25 3 9 0.00 -0.00 0.01 -0.00 0.01 -0.03 0.41 -0.16 -0.20 4 8 -0.00 -0.00 0.02 -0.05 0.02 -0.04 -0.03 -0.02 0.14 5 7 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.01 6 7 -0.00 0.00 -0.00 0.01 0.01 0.00 -0.01 0.00 0.01 7 7 0.00 0.00 0.00 0.01 0.01 -0.00 -0.00 -0.01 -0.00 8 7 0.00 0.01 0.00 -0.00 0.03 0.25 -0.00 0.01 0.01 9 7 -0.00 0.01 -0.00 0.03 0.05 -0.05 0.00 0.02 -0.00 10 6 0.00 -0.00 0.00 0.02 0.01 -0.00 -0.00 -0.01 -0.00 11 6 0.00 0.00 -0.00 0.01 0.01 0.00 -0.01 0.00 0.01 12 6 0.00 -0.01 0.00 -0.02 0.01 0.03 0.02 -0.03 -0.03 13 6 0.00 -0.00 0.00 -0.07 -0.00 0.01 0.04 -0.01 -0.04 14 6 0.00 -0.01 -0.00 0.01 -0.11 0.09 0.02 0.02 -0.02 15 6 -0.00 -0.01 -0.01 -0.01 -0.02 -0.06 0.00 0.00 -0.00 16 6 0.00 0.00 0.00 0.06 -0.07 0.11 0.01 0.03 0.00 17 6 -0.00 -0.01 -0.00 -0.15 0.08 0.10 0.01 0.03 0.02 18 6 -0.00 -0.01 -0.00 -0.12 -0.02 0.17 -0.01 -0.01 0.01 19 6 -0.01 -0.01 -0.00 -0.15 -0.06 0.07 -0.03 -0.04 -0.01 20 6 0.00 0.00 -0.00 0.07 -0.13 -0.12 -0.02 -0.05 -0.01 21 6 -0.09 -0.18 -0.03 0.07 0.01 -0.15 -0.00 -0.00 0.00 22 6 0.09 0.18 0.03 -0.01 0.08 -0.06 0.01 0.03 0.01 23 6 -0.00 -0.00 -0.00 -0.05 -0.03 0.00 -0.01 -0.01 -0.00 24 6 -0.09 -0.18 -0.04 0.12 0.01 0.02 0.02 0.03 0.01 25 6 0.09 0.19 0.04 0.16 -0.04 -0.09 0.00 -0.00 -0.00 26 6 0.00 -0.00 -0.00 -0.04 -0.02 -0.01 -0.08 0.06 -0.08 27 6 -0.00 0.01 -0.01 0.01 0.03 0.03 -0.04 0.09 -0.19 28 6 -0.01 0.01 -0.01 0.01 -0.01 0.01 0.26 -0.06 -0.25 29 6 -0.00 0.01 -0.01 0.01 -0.03 -0.02 0.05 -0.04 0.01 30 6 -0.00 0.00 -0.00 0.03 0.03 -0.03 0.00 -0.03 0.11 31 6 0.00 0.00 -0.00 -0.00 0.00 -0.03 -0.27 0.10 0.16 32 1 0.00 -0.00 0.00 0.02 0.01 -0.00 0.00 -0.01 -0.01 33 1 0.00 0.01 -0.00 0.01 0.01 0.00 -0.01 0.01 0.01 34 1 -0.02 -0.00 0.01 0.10 0.18 0.08 -0.21 -0.07 0.08 35 1 0.00 -0.01 -0.01 -0.04 -0.16 0.16 0.02 0.02 -0.02 36 1 0.00 0.02 0.01 -0.30 0.10 0.02 0.01 0.04 0.02 37 1 -0.20 -0.41 -0.07 0.08 0.13 -0.25 0.01 0.03 0.01 38 1 0.19 0.40 0.07 -0.03 0.21 -0.05 0.04 0.07 0.02 39 1 -0.20 -0.41 -0.08 0.20 0.06 0.15 0.04 0.07 0.02 40 1 0.19 0.39 0.08 0.27 -0.00 -0.07 0.02 0.03 0.01 41 1 0.00 0.01 -0.02 0.02 0.07 0.06 -0.14 0.09 -0.01 42 1 -0.01 0.01 -0.01 0.02 -0.07 -0.02 -0.23 0.11 0.01 43 1 -0.01 0.00 0.00 0.06 0.07 -0.04 0.11 -0.02 -0.08 44 1 -0.01 -0.01 0.02 -0.02 0.03 0.07 -0.00 -0.04 0.04 45 1 0.02 -0.01 0.00 0.01 0.00 0.03 0.06 -0.09 -0.04 46 1 -0.00 -0.01 -0.01 -0.05 -0.09 -0.16 -0.00 -0.00 -0.01 47 1 -0.00 -0.00 -0.01 -0.05 0.01 -0.19 -0.00 0.01 0.01 48 1 -0.00 -0.00 -0.01 0.04 0.16 -0.01 -0.01 -0.01 -0.01 34 35 36 A A A Frequencies -- 470.5520 481.8598 535.8773 Red. masses -- 5.3160 3.2703 6.9658 Frc consts -- 0.6935 0.4474 1.1786 IR Inten -- 0.4015 6.9051 8.9289 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 0.05 -0.03 -0.00 0.00 0.00 0.13 -0.05 0.05 2 9 -0.01 0.01 0.03 -0.02 -0.04 -0.01 0.00 0.02 -0.06 3 9 0.03 -0.01 -0.03 0.01 -0.01 -0.00 0.05 -0.03 0.01 4 8 -0.00 0.00 -0.02 -0.01 -0.03 -0.03 -0.02 0.01 -0.07 5 7 0.00 -0.00 -0.00 0.01 -0.01 -0.01 0.00 -0.00 -0.01 6 7 0.00 -0.00 -0.00 0.00 -0.02 -0.01 0.01 -0.01 -0.01 7 7 -0.00 0.00 0.00 -0.01 0.00 0.00 -0.00 0.01 0.01 8 7 -0.04 -0.12 0.04 -0.01 -0.01 0.03 0.02 0.00 0.03 9 7 -0.05 -0.10 -0.04 -0.01 -0.00 -0.01 0.19 -0.12 0.16 10 6 -0.00 0.00 0.00 -0.01 0.00 0.00 -0.00 0.01 0.01 11 6 -0.00 -0.00 -0.00 0.00 -0.02 -0.02 0.01 -0.01 -0.01 12 6 -0.00 0.01 0.00 -0.03 0.05 0.02 -0.03 0.05 0.06 13 6 -0.01 -0.00 0.02 0.02 0.04 0.03 -0.04 0.00 0.06 14 6 0.01 -0.01 0.08 0.03 -0.02 -0.02 -0.05 -0.03 0.04 15 6 0.01 0.04 0.04 -0.02 -0.05 -0.01 -0.00 0.00 0.01 16 6 -0.00 -0.09 0.03 0.01 -0.01 0.00 0.01 -0.07 0.00 17 6 -0.10 -0.11 -0.02 -0.03 -0.01 0.02 -0.07 -0.01 0.05 18 6 -0.02 0.05 0.07 -0.01 0.00 0.03 -0.09 0.06 -0.04 19 6 0.09 0.28 0.09 -0.01 0.03 0.01 0.14 -0.11 0.18 20 6 0.17 0.27 0.03 0.02 0.01 -0.00 -0.15 0.10 -0.14 21 6 0.04 0.02 -0.04 0.01 0.00 -0.01 -0.08 0.07 -0.19 22 6 -0.08 -0.16 -0.06 -0.01 -0.01 -0.01 -0.05 0.06 -0.18 23 6 0.04 0.09 0.02 -0.00 0.01 -0.00 0.06 -0.03 0.04 24 6 -0.05 -0.19 -0.03 0.01 -0.02 -0.00 -0.15 0.08 -0.03 25 6 0.07 0.01 -0.02 0.02 -0.00 -0.01 -0.16 0.09 -0.07 26 6 -0.03 -0.02 -0.01 0.11 0.19 0.07 0.04 -0.04 0.06 27 6 0.00 0.04 -0.00 -0.08 -0.14 -0.06 0.00 0.02 -0.06 28 6 0.02 -0.01 -0.02 0.04 0.07 0.01 -0.01 0.02 -0.08 29 6 0.00 -0.02 -0.02 0.05 0.09 0.02 -0.04 0.04 -0.04 30 6 0.02 0.02 0.00 -0.08 -0.15 -0.05 0.02 -0.05 0.10 31 6 -0.03 -0.01 -0.01 0.11 0.19 0.07 0.04 -0.06 0.08 32 1 -0.00 0.00 0.00 -0.02 0.02 0.01 -0.01 0.01 0.01 33 1 -0.00 -0.00 -0.00 0.01 -0.03 -0.02 0.02 -0.02 -0.03 34 1 0.04 0.00 -0.01 -0.02 -0.08 -0.06 0.22 0.24 0.11 35 1 -0.01 -0.01 0.12 0.02 -0.04 -0.02 -0.07 -0.04 0.08 36 1 -0.15 -0.09 -0.05 -0.05 -0.01 0.01 -0.07 -0.05 0.03 37 1 -0.07 -0.15 -0.11 0.00 -0.01 -0.03 -0.05 0.06 -0.12 38 1 -0.23 -0.41 -0.11 -0.02 -0.03 -0.01 -0.20 0.15 -0.21 39 1 -0.16 -0.46 -0.05 0.00 -0.04 0.01 -0.20 0.13 -0.19 40 1 0.00 -0.17 -0.06 0.02 -0.02 -0.01 -0.10 0.05 -0.06 41 1 0.02 0.08 0.02 -0.27 -0.47 -0.17 0.06 0.04 -0.14 42 1 -0.01 -0.01 -0.02 0.00 0.03 0.00 -0.15 0.12 -0.02 43 1 0.06 0.08 0.00 -0.29 -0.52 -0.17 -0.03 -0.03 0.21 44 1 0.00 0.01 -0.01 0.02 0.06 -0.10 -0.01 0.06 0.02 45 1 -0.02 0.02 0.01 -0.12 0.14 0.03 -0.05 0.11 0.08 46 1 0.01 0.04 0.03 -0.04 -0.08 -0.05 0.02 0.03 0.02 47 1 0.01 0.03 0.00 -0.03 -0.01 0.05 0.01 -0.04 -0.04 48 1 0.03 0.08 0.05 -0.07 -0.06 -0.02 0.03 0.04 0.02 37 38 39 A A A Frequencies -- 540.3902 568.7326 570.9666 Red. masses -- 4.8872 4.1611 3.6630 Frc consts -- 0.8409 0.7930 0.7036 IR Inten -- 21.0099 8.4637 26.9258 Atom AN X Y Z X Y Z X Y Z 1 16 -0.05 0.04 -0.03 0.05 -0.04 -0.01 -0.00 -0.02 0.02 2 9 0.00 0.05 -0.11 -0.02 0.02 -0.06 0.01 0.01 0.02 3 9 0.08 -0.05 0.03 -0.01 -0.03 0.04 0.02 0.03 0.00 4 8 -0.04 0.03 -0.13 -0.04 0.07 0.02 -0.01 -0.05 -0.02 5 7 0.00 -0.00 -0.01 0.00 -0.00 0.01 0.00 0.00 -0.00 6 7 0.01 -0.02 -0.02 -0.00 0.03 0.04 0.00 -0.04 -0.03 7 7 -0.00 0.01 0.01 0.01 -0.01 -0.01 -0.02 0.01 0.01 8 7 0.02 0.02 -0.02 -0.04 -0.00 0.02 -0.01 0.01 0.01 9 7 -0.07 0.06 -0.06 -0.04 -0.06 -0.03 -0.03 -0.06 -0.01 10 6 -0.00 0.01 0.01 0.02 -0.00 -0.01 -0.02 -0.00 0.01 11 6 0.02 -0.02 -0.02 -0.01 0.02 0.03 0.01 -0.03 -0.03 12 6 -0.06 0.08 0.10 0.04 -0.10 -0.11 -0.03 0.09 0.08 13 6 -0.06 0.02 0.08 -0.03 -0.01 -0.14 0.04 0.07 0.05 14 6 -0.09 -0.02 0.02 -0.06 0.05 -0.07 0.09 0.00 -0.06 15 6 -0.01 -0.01 0.01 0.00 0.01 -0.01 -0.01 -0.06 -0.05 16 6 -0.04 -0.06 -0.01 0.01 0.10 0.01 0.03 0.07 -0.01 17 6 0.03 -0.01 -0.05 -0.02 0.05 0.06 -0.00 0.04 0.03 18 6 0.05 0.00 0.00 -0.06 -0.08 0.01 -0.03 -0.05 -0.00 19 6 -0.06 0.01 -0.08 0.07 0.21 0.05 0.10 0.18 0.02 20 6 0.05 -0.04 0.05 -0.03 -0.08 -0.01 -0.04 -0.08 -0.02 21 6 0.02 -0.04 0.07 0.04 0.05 0.02 0.03 0.05 0.01 22 6 0.03 -0.01 0.08 -0.01 -0.05 -0.00 -0.02 -0.03 0.00 23 6 -0.02 0.02 -0.01 -0.06 -0.13 -0.03 -0.06 -0.13 -0.02 24 6 0.06 -0.02 0.02 -0.00 -0.05 -0.01 -0.02 -0.03 -0.00 25 6 0.05 -0.05 0.03 0.04 0.06 0.01 0.03 0.05 0.01 26 6 0.08 -0.07 0.11 0.04 -0.08 -0.06 0.05 0.11 0.04 27 6 0.02 0.03 -0.10 0.07 -0.05 -0.03 0.00 0.04 0.01 28 6 -0.04 0.02 -0.13 0.05 0.10 0.03 -0.10 -0.18 -0.06 29 6 -0.09 0.07 -0.04 -0.08 -0.01 0.06 0.04 0.05 0.00 30 6 0.03 -0.08 0.20 -0.03 -0.00 0.09 -0.00 -0.02 -0.02 31 6 0.07 -0.14 0.14 0.06 0.04 0.07 -0.07 -0.11 -0.05 32 1 -0.01 0.02 0.02 0.03 -0.01 -0.03 -0.03 0.01 0.03 33 1 0.03 -0.03 -0.04 -0.04 0.05 0.07 0.02 -0.06 -0.06 34 1 0.26 0.26 0.05 0.00 0.30 0.16 -0.09 -0.21 -0.12 35 1 -0.11 -0.03 0.04 -0.07 0.04 -0.07 0.08 -0.02 -0.10 36 1 0.03 -0.05 -0.05 -0.05 0.13 0.06 0.00 0.06 0.04 37 1 0.01 -0.03 0.05 0.14 0.26 0.06 0.13 0.26 0.04 38 1 0.09 -0.03 0.09 0.09 0.12 0.03 0.07 0.15 0.03 39 1 0.08 -0.03 0.08 0.08 0.11 0.03 0.07 0.14 0.03 40 1 0.03 -0.03 0.02 0.13 0.26 0.05 0.13 0.25 0.05 41 1 0.15 0.09 -0.25 0.03 -0.15 -0.10 0.09 0.20 0.08 42 1 -0.27 0.26 -0.01 -0.24 -0.17 -0.00 0.23 0.37 0.11 43 1 -0.05 -0.02 0.42 -0.14 -0.13 0.11 0.12 0.20 0.04 44 1 -0.03 0.11 0.07 -0.02 -0.09 0.12 0.01 0.10 -0.01 45 1 -0.06 0.15 0.12 0.17 -0.30 -0.15 -0.08 0.18 0.10 46 1 0.03 0.05 0.06 0.04 0.08 0.07 -0.07 -0.15 -0.11 47 1 0.02 -0.07 -0.05 0.03 -0.05 -0.04 -0.06 0.05 0.07 48 1 0.04 -0.01 0.00 0.05 -0.04 -0.03 -0.10 -0.10 -0.06 40 41 42 A A A Frequencies -- 576.1262 582.4021 604.6522 Red. masses -- 6.0287 4.8419 1.3575 Frc consts -- 1.1790 0.9676 0.2924 IR Inten -- 1.0609 4.7243 168.9845 Atom AN X Y Z X Y Z X Y Z 1 16 -0.04 0.03 -0.02 -0.07 0.04 -0.01 -0.01 0.01 0.01 2 9 0.01 -0.02 0.03 0.01 -0.03 0.03 -0.01 0.00 0.02 3 9 -0.00 -0.01 -0.03 -0.00 -0.00 -0.04 -0.01 0.01 0.00 4 8 0.04 -0.01 -0.00 0.05 -0.02 -0.01 -0.01 -0.05 0.01 5 7 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 6 7 0.00 0.01 -0.00 0.00 0.00 -0.01 -0.00 0.00 0.00 7 7 0.01 0.01 0.00 0.01 0.01 0.00 -0.00 -0.01 -0.00 8 7 0.06 0.03 -0.00 0.10 0.04 -0.05 0.01 0.00 -0.01 9 7 -0.08 -0.03 0.10 0.03 -0.06 -0.05 -0.00 -0.00 -0.00 10 6 0.01 0.00 -0.00 0.01 0.01 0.00 -0.00 -0.00 -0.00 11 6 0.01 0.01 0.00 0.01 0.01 -0.00 -0.01 0.00 0.00 12 6 -0.02 -0.00 0.02 -0.03 0.01 0.04 0.03 -0.02 -0.03 13 6 -0.03 -0.06 0.07 -0.03 -0.06 0.10 0.03 0.00 -0.01 14 6 -0.02 -0.06 0.12 -0.03 -0.06 0.12 -0.01 0.02 -0.02 15 6 0.01 0.03 0.03 0.01 0.03 0.04 -0.01 0.01 0.02 16 6 -0.01 -0.08 0.03 -0.02 -0.10 0.02 -0.02 -0.09 -0.04 17 6 0.03 0.01 -0.04 0.08 0.00 -0.09 0.00 -0.01 -0.01 18 6 0.04 0.01 -0.03 0.08 0.03 -0.06 0.01 0.02 -0.00 19 6 0.34 0.04 -0.31 -0.08 0.16 0.22 -0.00 0.01 0.00 20 6 0.01 -0.08 -0.10 -0.10 -0.08 0.04 -0.00 -0.01 0.00 21 6 0.04 0.01 -0.06 -0.06 0.04 0.05 -0.00 -0.01 0.00 22 6 -0.10 0.01 0.14 0.05 -0.00 -0.11 0.00 0.00 0.00 23 6 -0.12 -0.07 0.08 -0.00 -0.14 -0.09 -0.00 -0.01 -0.00 24 6 -0.15 0.04 0.12 0.08 -0.02 -0.08 0.01 0.00 0.00 25 6 0.03 0.03 -0.06 -0.04 0.03 0.08 0.00 -0.00 0.00 26 6 -0.08 -0.05 0.02 -0.09 -0.05 0.03 0.02 0.05 -0.00 27 6 -0.06 0.01 0.00 -0.08 0.02 0.01 0.01 0.00 0.01 28 6 0.05 0.09 0.02 0.06 0.10 0.02 -0.03 -0.05 -0.01 29 6 0.02 -0.03 -0.06 0.03 -0.03 -0.07 0.02 0.01 0.01 30 6 0.04 0.01 -0.04 0.05 0.01 -0.05 -0.02 -0.00 -0.04 31 6 0.02 0.06 -0.00 0.02 0.05 -0.01 -0.02 0.02 -0.02 32 1 0.01 -0.00 0.00 0.00 0.00 0.01 -0.00 -0.00 -0.00 33 1 0.01 0.01 -0.00 0.02 0.01 -0.01 -0.01 -0.00 0.00 34 1 0.13 0.03 0.04 0.11 -0.09 -0.03 0.30 0.74 0.52 35 1 -0.02 -0.05 0.14 -0.02 -0.04 0.14 -0.01 0.03 0.02 36 1 0.05 -0.08 -0.05 0.15 -0.14 -0.08 -0.00 -0.07 -0.02 37 1 0.09 0.23 -0.16 0.08 0.23 0.20 0.01 0.02 0.01 38 1 -0.16 0.23 0.15 0.25 0.18 -0.06 0.02 0.03 0.01 39 1 -0.05 0.14 0.25 0.15 0.23 -0.15 0.02 0.02 0.01 40 1 0.24 0.11 -0.01 -0.03 0.30 0.10 0.01 0.02 0.01 41 1 -0.11 -0.07 -0.01 -0.13 -0.06 -0.01 0.02 0.03 0.03 42 1 -0.05 -0.21 -0.12 -0.04 -0.22 -0.13 0.10 0.08 0.04 43 1 -0.01 -0.09 -0.10 0.01 -0.08 -0.10 0.01 0.02 -0.06 44 1 -0.00 -0.01 -0.06 0.00 0.01 -0.08 0.02 -0.04 -0.06 45 1 -0.07 0.09 0.05 -0.10 0.14 0.07 -0.01 -0.00 -0.02 46 1 0.02 0.03 -0.03 0.03 0.04 -0.01 0.01 0.05 0.09 47 1 0.01 -0.02 -0.09 0.02 -0.02 -0.08 0.01 0.00 0.05 48 1 0.05 0.16 0.07 0.05 0.16 0.07 0.00 -0.06 0.00 43 44 45 A A A Frequencies -- 625.2029 636.7276 648.7833 Red. masses -- 3.2200 5.0903 4.2155 Frc consts -- 0.7416 1.2159 1.0454 IR Inten -- 11.2737 5.9417 8.6108 Atom AN X Y Z X Y Z X Y Z 1 16 -0.09 -0.01 0.01 0.16 -0.05 -0.02 -0.03 0.01 0.03 2 9 0.00 -0.00 0.00 0.00 -0.02 0.05 -0.01 0.01 -0.02 3 9 -0.00 -0.01 -0.01 -0.03 0.01 -0.03 0.00 -0.03 0.01 4 8 -0.06 -0.04 -0.00 0.11 -0.06 -0.02 -0.06 -0.04 -0.00 5 7 -0.01 0.01 0.01 -0.03 0.04 0.03 -0.07 0.12 0.12 6 7 0.01 -0.01 -0.01 0.02 -0.03 -0.05 0.06 -0.10 -0.09 7 7 -0.00 0.01 0.01 -0.01 0.03 0.02 -0.06 0.06 0.07 8 7 0.07 -0.04 -0.01 -0.16 0.08 -0.02 0.00 -0.03 0.00 9 7 0.02 -0.00 0.02 -0.03 0.02 -0.04 0.01 -0.00 -0.00 10 6 0.00 0.01 0.00 -0.00 0.01 0.01 -0.01 0.01 0.01 11 6 0.01 -0.01 -0.01 0.03 -0.03 -0.05 0.06 -0.11 -0.10 12 6 -0.02 0.03 0.04 -0.04 0.05 0.09 -0.02 0.09 0.07 13 6 -0.02 -0.00 0.01 0.01 -0.05 0.11 0.06 0.08 -0.03 14 6 0.09 -0.06 0.02 -0.10 0.05 -0.08 0.16 0.05 -0.07 15 6 0.00 -0.05 -0.06 -0.01 -0.02 -0.04 0.01 0.00 0.00 16 6 0.14 0.20 0.09 -0.14 0.13 -0.05 0.03 -0.09 -0.07 17 6 0.06 0.06 -0.02 -0.05 0.02 0.07 -0.01 -0.03 0.00 18 6 -0.02 -0.17 -0.08 -0.09 -0.07 -0.03 0.02 0.09 0.05 19 6 0.02 -0.03 -0.01 -0.05 0.02 -0.00 -0.02 0.01 0.03 20 6 0.00 0.05 0.01 0.02 0.00 0.01 0.00 -0.01 -0.01 21 6 -0.03 0.06 0.00 0.06 -0.01 0.04 0.03 -0.04 -0.01 22 6 -0.03 -0.01 -0.05 0.03 -0.04 0.05 0.02 0.01 0.03 23 6 0.04 0.06 0.00 0.01 0.02 0.01 -0.02 -0.02 0.01 24 6 -0.01 -0.03 -0.01 0.02 -0.03 0.01 -0.03 0.03 -0.00 25 6 -0.00 0.03 0.03 0.03 0.00 0.02 -0.01 -0.00 -0.05 26 6 -0.02 -0.03 0.00 -0.10 -0.05 0.07 -0.00 -0.07 -0.08 27 6 -0.02 -0.01 -0.00 -0.12 0.02 0.01 0.04 -0.08 -0.02 28 6 0.02 0.05 0.01 0.05 0.11 0.03 0.09 0.14 0.06 29 6 -0.00 -0.02 -0.02 0.05 -0.05 -0.11 -0.07 -0.06 0.03 30 6 0.02 0.01 0.00 0.11 0.00 -0.04 -0.03 0.10 0.02 31 6 0.00 -0.00 0.00 -0.02 -0.01 -0.01 -0.04 -0.04 -0.03 32 1 -0.00 0.01 0.01 -0.01 0.01 0.02 -0.01 0.01 0.00 33 1 0.03 -0.04 -0.04 0.10 -0.11 -0.13 0.20 -0.34 -0.33 34 1 0.19 0.48 0.34 0.32 0.24 0.19 -0.10 0.07 0.05 35 1 0.06 -0.11 -0.00 -0.00 0.13 -0.21 0.14 0.03 -0.05 36 1 0.21 0.34 0.12 -0.10 0.25 0.08 -0.05 -0.21 -0.05 37 1 -0.09 -0.08 -0.00 0.03 -0.08 0.05 0.05 0.02 -0.02 38 1 -0.11 -0.18 -0.08 0.03 -0.13 0.05 0.03 0.09 0.05 39 1 -0.09 -0.17 -0.07 -0.01 -0.10 0.02 0.01 0.09 0.02 40 1 -0.08 -0.09 0.01 0.01 -0.05 0.01 0.02 0.04 -0.04 41 1 -0.03 -0.03 -0.02 -0.16 -0.04 -0.01 -0.02 -0.17 -0.05 42 1 -0.05 -0.09 -0.05 -0.01 -0.23 -0.17 -0.20 -0.30 -0.04 43 1 0.01 -0.01 0.00 0.12 -0.01 -0.06 -0.02 0.11 0.02 44 1 -0.03 0.03 0.07 -0.01 0.01 -0.11 -0.07 0.07 0.15 45 1 0.00 0.03 0.05 -0.17 0.22 0.13 0.01 -0.02 0.04 46 1 -0.06 -0.17 -0.21 0.04 0.09 0.08 -0.08 -0.12 -0.01 47 1 -0.07 0.05 -0.10 0.04 -0.09 -0.03 -0.05 0.18 0.22 48 1 -0.04 0.11 -0.02 0.02 -0.12 -0.06 -0.11 -0.15 -0.04 46 47 48 A A A Frequencies -- 660.4989 665.9816 689.5869 Red. masses -- 6.7369 3.8374 3.6171 Frc consts -- 1.7316 1.0028 1.0134 IR Inten -- 6.2375 33.2186 39.2696 Atom AN X Y Z X Y Z X Y Z 1 16 0.03 -0.00 -0.01 -0.01 0.00 -0.02 0.00 0.00 -0.00 2 9 -0.00 0.00 -0.00 -0.01 0.00 -0.00 0.00 0.00 -0.01 3 9 0.01 -0.00 0.01 0.01 0.01 0.01 0.01 -0.01 0.00 4 8 0.02 0.01 0.01 0.04 0.03 0.02 0.02 -0.00 0.01 5 7 -0.06 0.07 0.08 -0.11 0.11 0.13 -0.05 0.06 0.06 6 7 0.04 -0.04 -0.05 0.08 -0.04 -0.07 0.11 -0.14 -0.15 7 7 -0.02 0.06 0.04 -0.01 0.11 0.08 0.12 -0.15 -0.16 8 7 -0.03 0.03 0.04 0.03 0.01 -0.01 0.00 0.01 0.00 9 7 -0.04 0.01 0.04 0.01 -0.01 -0.00 0.00 -0.00 -0.00 10 6 0.02 0.01 -0.00 0.05 0.02 -0.02 -0.10 0.18 0.16 11 6 0.05 -0.06 -0.06 0.10 -0.09 -0.08 -0.03 0.07 0.06 12 6 -0.03 -0.03 -0.01 -0.08 -0.12 -0.06 -0.04 -0.02 0.02 13 6 0.01 -0.01 -0.02 -0.03 -0.08 -0.04 -0.00 -0.01 -0.01 14 6 -0.04 0.01 0.00 -0.13 -0.05 0.07 -0.02 -0.01 0.01 15 6 -0.00 0.01 0.01 -0.01 0.02 0.02 -0.00 0.01 0.01 16 6 -0.05 -0.04 -0.01 -0.00 0.04 0.07 -0.01 -0.00 0.01 17 6 -0.04 0.01 0.03 0.03 0.01 -0.02 0.00 0.00 -0.00 18 6 -0.02 0.00 0.01 0.01 -0.05 -0.03 -0.00 -0.02 -0.01 19 6 0.15 -0.04 -0.21 -0.03 0.00 0.05 -0.00 -0.00 0.00 20 6 -0.04 0.02 0.06 0.01 -0.00 -0.01 -0.00 -0.00 -0.00 21 6 -0.28 0.14 -0.02 0.06 -0.02 0.01 0.00 0.00 0.00 22 6 -0.09 0.09 -0.25 0.02 -0.03 0.05 -0.00 -0.00 0.00 23 6 0.04 -0.01 -0.05 -0.00 0.01 0.01 0.00 0.00 0.00 24 6 0.25 -0.14 0.06 -0.07 0.03 -0.02 -0.00 -0.00 -0.00 25 6 0.08 -0.10 0.30 -0.02 0.04 -0.07 0.00 0.01 -0.00 26 6 0.02 0.01 -0.03 0.03 0.03 -0.01 0.01 -0.00 -0.02 27 6 0.04 -0.01 0.00 0.05 0.03 0.01 0.03 -0.01 0.00 28 6 -0.01 -0.02 0.00 -0.06 -0.12 -0.03 0.00 -0.01 0.00 29 6 -0.01 0.01 0.03 0.02 0.05 0.03 -0.02 0.01 0.03 30 6 -0.04 0.01 -0.01 -0.05 -0.04 -0.03 -0.04 0.02 -0.01 31 6 -0.00 0.02 -0.01 0.03 0.07 0.01 -0.00 0.01 -0.01 32 1 0.03 -0.02 -0.03 0.10 -0.06 -0.08 -0.34 0.54 0.52 33 1 0.16 -0.21 -0.21 0.31 -0.32 -0.36 -0.10 0.21 0.18 34 1 -0.04 -0.09 -0.06 -0.00 -0.10 -0.06 0.01 -0.02 -0.01 35 1 -0.03 0.02 0.01 -0.12 -0.03 0.09 -0.02 0.00 0.02 36 1 -0.11 -0.01 -0.02 0.08 0.09 0.02 0.01 0.03 0.01 37 1 -0.26 0.12 0.04 0.05 -0.04 -0.01 0.00 -0.00 0.00 38 1 -0.04 0.06 -0.24 -0.01 -0.05 0.05 -0.01 -0.02 -0.00 39 1 0.24 -0.12 0.01 -0.08 -0.00 -0.02 -0.01 -0.01 -0.00 40 1 0.03 -0.07 0.29 -0.02 0.01 -0.07 -0.00 -0.00 -0.00 41 1 0.04 0.00 0.01 0.09 0.11 0.05 0.03 -0.01 0.01 42 1 0.01 0.03 0.04 0.12 0.21 0.09 -0.00 0.01 0.03 43 1 -0.03 0.01 -0.02 -0.07 -0.08 -0.05 -0.04 0.02 -0.02 44 1 -0.06 -0.06 -0.01 -0.13 -0.19 -0.08 -0.04 -0.03 -0.01 45 1 -0.05 -0.07 -0.03 -0.14 -0.17 -0.08 -0.08 -0.03 0.01 46 1 0.03 0.06 0.05 0.08 0.14 0.03 0.02 0.03 0.01 47 1 0.02 -0.03 -0.01 0.05 -0.14 -0.18 0.01 -0.03 -0.03 48 1 0.03 -0.00 0.01 0.11 0.17 0.06 0.02 0.03 0.01 49 50 51 A A A Frequencies -- 699.2967 709.0663 736.5162 Red. masses -- 5.8461 5.7062 3.3032 Frc consts -- 1.6844 1.6903 1.0557 IR Inten -- 16.2587 38.8300 3.5187 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 -0.02 0.00 -0.04 0.02 0.03 -0.02 0.01 -0.01 2 9 -0.03 -0.00 0.04 -0.05 0.01 0.05 -0.02 0.02 0.02 3 9 -0.08 0.04 0.02 -0.12 0.06 0.04 -0.03 0.01 0.02 4 8 -0.06 0.03 -0.00 -0.08 0.06 0.00 0.02 0.01 0.01 5 7 -0.03 0.03 0.04 -0.03 0.05 0.05 -0.01 -0.01 -0.00 6 7 0.04 -0.03 -0.03 0.03 -0.04 -0.02 0.01 0.01 -0.00 7 7 0.02 -0.01 -0.02 -0.00 -0.01 -0.01 0.02 0.01 -0.00 8 7 -0.08 -0.23 -0.06 0.09 0.12 0.07 0.05 -0.00 0.03 9 7 -0.01 -0.01 0.00 0.01 0.00 0.01 0.01 -0.01 0.01 10 6 -0.00 0.03 0.02 -0.01 0.02 0.02 0.01 0.01 -0.00 11 6 0.01 -0.00 0.00 0.00 -0.01 -0.00 0.01 0.01 0.01 12 6 -0.01 -0.06 -0.06 0.05 -0.05 -0.11 -0.02 -0.07 -0.03 13 6 -0.02 -0.01 -0.05 0.02 0.04 -0.09 0.01 0.00 -0.02 14 6 0.05 0.00 -0.02 0.07 0.07 -0.08 -0.10 -0.00 -0.01 15 6 0.01 -0.02 -0.03 0.01 0.04 0.02 -0.02 -0.00 0.00 16 6 0.09 0.22 0.07 0.03 -0.21 -0.10 0.03 -0.02 0.03 17 6 -0.03 -0.06 -0.01 0.01 0.05 0.02 -0.01 -0.05 -0.02 18 6 0.08 0.26 0.10 -0.05 -0.15 -0.02 0.00 -0.03 0.01 19 6 0.02 0.01 -0.01 -0.00 -0.02 0.00 0.02 0.01 0.01 20 6 0.03 0.06 0.01 -0.03 -0.07 -0.01 0.04 0.06 0.02 21 6 -0.06 -0.08 -0.03 0.03 0.07 0.01 -0.03 -0.02 -0.01 22 6 0.02 0.07 -0.01 -0.03 -0.05 -0.01 0.00 0.05 0.00 23 6 -0.05 -0.10 -0.02 0.04 0.09 0.02 -0.04 -0.07 -0.02 24 6 0.05 0.05 0.02 -0.03 -0.04 -0.02 0.01 0.04 -0.00 25 6 -0.03 -0.10 -0.01 0.03 0.07 0.00 -0.02 -0.03 -0.03 26 6 -0.05 -0.02 0.06 -0.03 -0.01 0.04 0.14 0.21 0.06 27 6 -0.09 0.08 -0.01 -0.10 0.07 -0.03 -0.01 -0.06 -0.03 28 6 -0.04 -0.02 -0.03 -0.03 0.01 -0.02 0.05 0.10 0.03 29 6 0.12 -0.00 -0.11 0.14 -0.02 -0.13 -0.02 -0.09 -0.05 30 6 0.18 -0.14 0.04 0.24 -0.17 0.07 0.06 0.03 0.01 31 6 0.04 0.01 0.08 0.03 -0.03 0.10 -0.10 -0.19 -0.06 32 1 -0.03 0.08 0.06 -0.03 0.06 0.04 0.01 -0.00 0.00 33 1 0.04 -0.02 -0.03 0.02 -0.07 -0.05 0.03 0.01 -0.01 34 1 0.02 0.20 0.11 -0.25 -0.17 -0.16 -0.02 -0.06 -0.04 35 1 0.04 -0.02 -0.07 0.04 0.06 0.02 -0.12 0.01 0.07 36 1 -0.12 -0.32 -0.11 0.01 0.02 0.02 0.13 0.40 0.15 37 1 -0.01 0.02 -0.02 0.01 0.05 -0.01 -0.08 -0.11 -0.04 38 1 0.12 0.30 0.03 -0.11 -0.20 -0.04 0.02 0.09 0.01 39 1 0.16 0.28 0.07 -0.11 -0.21 -0.05 0.04 0.09 0.01 40 1 0.02 0.01 0.01 0.00 0.03 -0.01 -0.06 -0.09 -0.04 41 1 -0.05 0.13 -0.02 -0.06 0.10 -0.06 -0.20 -0.41 -0.17 42 1 0.10 0.05 -0.10 0.09 0.01 -0.13 0.02 -0.03 -0.03 43 1 0.15 -0.19 0.04 0.23 -0.19 0.07 0.25 0.35 0.11 44 1 -0.04 -0.08 0.02 -0.01 -0.06 0.04 -0.01 -0.10 -0.10 45 1 0.02 -0.15 -0.09 0.10 -0.23 -0.16 -0.08 -0.05 -0.03 46 1 -0.03 -0.08 -0.10 -0.03 0.01 0.13 0.06 0.12 0.10 47 1 -0.03 0.04 -0.03 0.00 0.12 0.21 0.04 -0.13 -0.08 48 1 -0.03 0.04 -0.02 -0.04 -0.20 -0.04 0.07 -0.02 -0.01 52 53 54 A A A Frequencies -- 737.5046 754.7397 764.0778 Red. masses -- 2.1613 4.8881 6.1189 Frc consts -- 0.6926 1.6405 2.1047 IR Inten -- 22.8761 43.0738 56.6694 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.01 -0.01 0.01 -0.03 -0.00 0.00 -0.01 2 9 -0.00 -0.01 -0.00 -0.11 0.04 0.06 0.21 -0.07 -0.11 3 9 0.00 0.00 -0.00 -0.07 0.02 0.05 0.12 -0.03 -0.10 4 8 -0.01 0.00 -0.00 0.05 -0.02 0.01 -0.01 0.02 0.02 5 7 0.01 0.01 0.01 0.05 0.11 0.05 0.01 0.12 0.08 6 7 -0.00 -0.01 0.00 -0.04 -0.08 0.00 -0.02 -0.07 -0.01 7 7 -0.01 -0.01 0.00 -0.10 -0.06 0.01 -0.06 -0.04 0.00 8 7 0.01 0.06 0.02 0.02 -0.03 0.01 0.00 -0.00 0.01 9 7 -0.01 -0.01 -0.00 0.02 -0.01 0.01 0.01 -0.01 0.01 10 6 -0.01 -0.01 0.00 -0.08 -0.06 0.02 -0.06 -0.03 0.02 11 6 -0.01 -0.00 -0.00 -0.07 -0.02 -0.05 -0.04 -0.01 -0.04 12 6 0.03 0.03 0.00 0.28 0.20 -0.01 0.27 0.00 -0.15 13 6 0.00 0.01 -0.00 0.05 0.07 0.00 0.03 0.05 -0.01 14 6 0.04 0.01 -0.00 -0.20 -0.03 0.07 -0.05 -0.00 0.02 15 6 0.01 0.01 0.01 -0.04 -0.09 -0.06 -0.01 -0.05 -0.03 16 6 -0.01 -0.05 -0.03 -0.01 0.03 0.08 -0.01 0.00 0.02 17 6 -0.03 -0.08 -0.03 0.02 -0.01 -0.00 0.01 -0.00 0.00 18 6 -0.02 -0.05 -0.02 0.03 0.00 0.02 0.01 -0.01 0.01 19 6 0.02 0.04 0.00 0.01 -0.01 0.01 0.01 -0.01 0.01 20 6 0.06 0.12 0.02 0.01 -0.02 0.01 0.01 -0.01 0.01 21 6 -0.02 -0.05 -0.01 -0.02 0.01 0.01 -0.02 0.01 0.01 22 6 0.03 0.07 0.01 -0.02 0.00 0.00 -0.01 0.01 0.01 23 6 -0.06 -0.13 -0.02 -0.00 0.02 -0.00 -0.01 0.00 -0.01 24 6 0.03 0.07 0.02 -0.01 -0.00 -0.02 0.00 0.00 -0.02 25 6 -0.03 -0.06 -0.01 0.00 0.01 -0.03 0.00 0.00 -0.02 26 6 -0.05 -0.08 -0.03 0.07 -0.07 -0.05 -0.15 0.13 0.10 27 6 0.01 0.02 0.01 0.12 -0.06 -0.03 -0.27 0.13 0.05 28 6 -0.02 -0.03 -0.01 -0.01 0.00 -0.01 0.02 -0.00 0.02 29 6 0.02 0.03 0.01 0.05 0.01 -0.06 -0.07 -0.02 0.11 30 6 -0.01 -0.02 -0.00 0.03 -0.00 -0.05 -0.04 -0.01 0.10 31 6 0.04 0.06 0.02 0.01 0.02 0.00 -0.03 -0.03 0.01 32 1 -0.01 0.00 0.00 -0.09 -0.01 0.01 -0.06 0.01 0.02 33 1 -0.02 -0.02 -0.00 -0.12 -0.15 -0.07 -0.03 -0.16 -0.11 34 1 -0.03 -0.02 -0.02 -0.01 -0.06 -0.03 -0.09 0.03 0.02 35 1 0.04 0.01 -0.00 -0.22 -0.04 0.11 -0.08 -0.03 0.03 36 1 0.21 0.74 0.26 0.03 -0.04 -0.00 0.01 -0.00 0.00 37 1 -0.10 -0.24 -0.03 -0.02 0.06 -0.01 -0.02 0.01 -0.01 38 1 0.06 0.12 0.02 -0.01 0.00 0.00 -0.01 0.00 0.01 39 1 0.08 0.16 0.04 -0.00 -0.00 -0.02 0.00 0.00 -0.01 40 1 -0.09 -0.19 -0.03 -0.01 0.05 -0.03 -0.02 0.01 -0.02 41 1 0.08 0.15 0.05 0.22 0.00 -0.11 -0.46 0.03 0.25 42 1 -0.00 0.01 0.00 0.09 -0.06 -0.07 -0.17 0.09 0.13 43 1 -0.07 -0.14 -0.04 0.03 -0.06 -0.11 -0.03 0.07 0.20 44 1 0.02 0.04 0.05 0.27 0.22 0.08 0.24 -0.04 -0.13 45 1 0.06 0.00 -0.01 0.32 0.17 -0.01 0.20 -0.03 -0.17 46 1 -0.02 -0.03 0.00 0.08 0.08 0.01 0.00 -0.03 -0.02 47 1 -0.01 0.06 0.06 0.04 -0.31 -0.28 -0.00 -0.08 -0.06 48 1 -0.03 -0.03 -0.00 0.11 0.01 -0.03 0.01 -0.04 -0.03 55 56 57 A A A Frequencies -- 773.2607 778.6984 785.8556 Red. masses -- 2.1495 4.8531 3.6218 Frc consts -- 0.7573 1.7338 1.3178 IR Inten -- 57.7598 7.7853 14.2950 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 0.02 0.03 -0.02 0.03 -0.06 -0.00 0.05 2 9 0.00 -0.00 -0.00 -0.01 0.01 0.01 0.02 -0.01 -0.01 3 9 0.00 -0.00 -0.00 -0.01 0.00 0.01 0.02 -0.01 -0.02 4 8 -0.00 -0.00 0.00 -0.05 0.02 -0.00 0.09 -0.04 0.03 5 7 0.00 0.00 0.00 0.00 0.03 0.02 0.00 -0.02 -0.01 6 7 -0.00 -0.00 -0.00 -0.00 -0.02 0.00 -0.00 0.01 -0.00 7 7 -0.00 -0.00 0.00 -0.02 -0.01 0.00 0.01 0.01 0.00 8 7 0.02 -0.03 -0.02 0.02 0.03 -0.05 0.16 -0.07 0.02 9 7 -0.02 0.03 -0.02 -0.10 0.06 -0.09 -0.03 0.01 -0.02 10 6 -0.00 -0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.00 11 6 -0.00 -0.00 -0.00 -0.01 -0.00 -0.01 0.01 0.00 -0.00 12 6 0.01 -0.00 -0.00 0.08 0.00 -0.05 -0.04 0.02 0.06 13 6 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 -0.02 0.01 14 6 -0.01 -0.00 0.00 0.04 -0.09 0.12 -0.16 0.13 -0.15 15 6 -0.00 0.00 0.00 0.01 -0.01 0.03 -0.04 -0.02 -0.07 16 6 0.03 0.01 -0.00 -0.02 -0.02 0.02 0.21 -0.01 -0.04 17 6 -0.07 -0.12 -0.07 -0.05 0.10 -0.03 -0.08 0.05 0.01 18 6 0.02 0.14 0.03 -0.09 0.00 -0.13 -0.06 -0.00 0.04 19 6 -0.03 -0.02 -0.03 -0.07 0.07 -0.06 -0.01 0.02 -0.02 20 6 -0.08 -0.09 -0.04 -0.08 0.12 -0.09 -0.02 0.05 -0.02 21 6 0.06 0.02 -0.03 0.19 -0.08 -0.10 0.05 -0.02 -0.05 22 6 0.00 -0.07 -0.04 0.17 -0.03 -0.08 0.04 0.01 -0.04 23 6 0.07 0.10 0.04 0.04 -0.09 0.05 0.00 -0.04 0.01 24 6 -0.04 -0.06 0.03 -0.05 0.02 0.18 -0.01 0.01 0.05 25 6 0.00 0.02 0.05 -0.07 -0.02 0.21 -0.01 -0.01 0.05 26 6 -0.00 0.00 0.00 0.04 0.05 0.01 -0.05 -0.05 -0.00 27 6 -0.00 0.00 0.00 0.02 -0.01 -0.01 -0.03 0.01 0.01 28 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.00 -0.01 0.00 29 6 -0.00 -0.00 0.00 -0.00 -0.02 -0.01 0.00 0.02 0.02 30 6 -0.00 0.00 0.00 0.01 -0.01 0.00 -0.02 0.01 -0.00 31 6 -0.00 -0.00 -0.00 -0.01 -0.03 -0.00 0.01 0.03 0.00 32 1 -0.00 0.00 0.00 -0.02 0.01 0.00 0.00 -0.01 0.00 33 1 -0.00 -0.00 -0.00 -0.01 -0.05 -0.03 0.00 0.03 0.02 34 1 0.01 0.00 0.00 -0.05 0.01 -0.01 0.10 -0.15 -0.04 35 1 -0.01 -0.00 0.02 -0.01 -0.16 0.08 -0.13 0.23 0.08 36 1 0.21 0.76 0.26 -0.13 -0.33 -0.16 -0.12 -0.18 -0.05 37 1 0.19 0.22 0.07 0.19 -0.29 0.08 0.03 -0.11 -0.03 38 1 -0.01 -0.01 -0.03 0.04 -0.02 -0.11 -0.02 0.01 -0.05 39 1 -0.01 0.02 0.03 -0.11 0.03 0.06 -0.03 -0.01 0.03 40 1 0.19 0.26 0.11 0.09 -0.25 0.22 0.03 -0.13 0.05 41 1 -0.01 -0.00 0.00 -0.02 -0.11 -0.06 0.01 0.13 0.08 42 1 -0.00 0.00 0.00 0.03 0.05 0.01 -0.04 -0.07 -0.01 43 1 0.00 0.00 0.00 0.06 0.09 0.03 -0.08 -0.10 -0.04 44 1 0.01 -0.00 -0.00 0.06 -0.00 -0.00 -0.01 0.03 -0.01 45 1 0.01 0.00 -0.00 0.09 -0.04 -0.06 -0.07 0.09 0.08 46 1 0.00 0.01 0.02 -0.04 -0.12 -0.19 0.11 0.28 0.36 47 1 0.00 -0.00 0.00 -0.05 0.05 -0.08 0.11 -0.23 -0.00 48 1 0.01 -0.00 0.00 -0.03 0.26 0.11 0.14 -0.41 -0.18 58 59 60 A A A Frequencies -- 832.1112 846.6115 850.7519 Red. masses -- 1.5259 1.5877 2.7554 Frc consts -- 0.6225 0.6705 1.1750 IR Inten -- 61.2447 18.8095 20.8791 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.01 -0.01 0.02 -0.04 -0.02 0.04 -0.09 2 9 -0.01 -0.01 -0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.00 3 9 -0.01 -0.01 -0.00 -0.00 0.00 0.00 -0.01 0.00 0.00 4 8 0.01 -0.00 0.00 0.00 -0.00 0.00 0.02 -0.01 0.00 5 7 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.01 6 7 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 7 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 7 0.01 -0.00 -0.00 -0.01 0.00 0.01 -0.03 0.00 0.03 9 7 0.00 -0.00 0.00 -0.01 0.01 -0.01 -0.01 0.01 -0.01 10 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 11 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.01 -0.00 12 6 -0.00 0.02 0.01 -0.01 0.00 0.00 -0.03 0.01 0.01 13 6 -0.01 -0.01 -0.00 0.00 0.00 -0.01 0.01 0.01 -0.02 14 6 0.00 0.01 -0.01 -0.00 0.01 -0.01 -0.00 0.03 -0.03 15 6 0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 -0.02 16 6 0.01 0.00 -0.01 -0.01 -0.00 0.01 -0.04 -0.00 0.03 17 6 -0.01 0.00 -0.00 0.05 -0.05 0.09 0.13 -0.11 0.20 18 6 -0.00 0.00 0.00 0.02 -0.04 0.01 0.06 -0.04 0.04 19 6 0.00 -0.00 0.00 -0.01 -0.01 -0.01 -0.01 0.00 -0.01 20 6 0.00 -0.00 0.00 0.02 0.04 0.01 0.01 -0.00 0.00 21 6 -0.00 0.00 0.00 -0.02 -0.09 -0.04 0.06 0.04 -0.05 22 6 -0.00 0.00 0.00 -0.02 -0.08 -0.05 0.05 0.05 -0.08 23 6 -0.00 0.00 -0.00 0.02 0.02 0.01 0.02 -0.00 0.01 24 6 0.00 -0.00 -0.00 -0.01 0.06 0.03 -0.11 -0.03 0.04 25 6 0.00 -0.00 -0.00 -0.01 0.04 0.04 -0.08 -0.04 0.06 26 6 -0.02 -0.04 -0.01 -0.00 -0.00 -0.01 -0.01 -0.00 -0.02 27 6 0.01 0.02 0.01 -0.00 0.00 -0.00 -0.01 0.01 -0.01 28 6 0.03 0.06 0.02 0.00 0.00 0.00 0.01 0.00 -0.00 29 6 -0.05 -0.09 -0.03 -0.00 -0.00 0.00 0.00 -0.01 0.01 30 6 -0.06 -0.10 -0.04 0.00 -0.01 0.00 0.01 -0.01 0.01 31 6 0.05 0.09 0.03 0.00 0.00 0.00 -0.00 0.01 0.01 32 1 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 33 1 -0.01 -0.00 0.00 -0.01 0.01 0.01 -0.02 0.04 0.04 34 1 0.01 -0.01 0.00 -0.00 0.00 0.00 -0.02 0.02 0.02 35 1 0.01 0.02 -0.01 0.01 0.02 -0.02 0.02 0.05 -0.04 36 1 -0.01 0.00 -0.01 0.14 -0.05 0.14 0.28 -0.19 0.28 37 1 -0.01 -0.00 -0.00 0.29 0.51 0.10 -0.09 -0.34 -0.05 38 1 -0.00 -0.00 0.00 0.24 0.53 0.05 -0.19 -0.28 -0.16 39 1 0.00 -0.01 0.00 -0.19 -0.26 -0.07 0.08 0.44 0.04 40 1 -0.00 -0.00 -0.01 -0.15 -0.28 -0.02 0.14 0.37 0.14 41 1 -0.06 -0.11 -0.04 -0.00 0.01 0.00 -0.01 0.03 0.01 42 1 0.32 0.58 0.19 0.00 0.01 0.01 0.01 0.03 0.02 43 1 0.31 0.57 0.19 0.01 0.01 0.00 0.03 0.02 0.01 44 1 -0.00 0.03 0.03 -0.01 0.01 0.01 -0.04 0.02 0.04 45 1 0.02 0.01 0.01 -0.00 -0.01 0.00 -0.00 -0.02 0.00 46 1 0.00 0.01 0.02 0.00 0.01 0.01 0.01 0.02 0.03 47 1 0.00 0.00 0.01 0.00 -0.00 0.01 0.01 -0.02 0.01 48 1 0.00 -0.02 -0.01 0.00 -0.03 -0.02 0.00 -0.07 -0.04 61 62 63 A A A Frequencies -- 865.8947 866.9466 874.7462 Red. masses -- 1.7835 1.7932 2.7552 Frc consts -- 0.7879 0.7941 1.2421 IR Inten -- 35.0527 61.2909 17.6641 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 0.00 0.00 -0.01 0.02 -0.01 0.00 -0.01 2 9 0.02 -0.01 -0.01 0.00 -0.00 -0.00 -0.04 0.01 0.03 3 9 -0.02 0.01 0.02 -0.00 0.00 0.00 0.05 -0.02 -0.03 4 8 0.05 -0.05 0.02 0.01 -0.01 0.00 -0.09 0.09 -0.03 5 7 -0.01 0.01 0.01 -0.00 0.01 0.00 -0.02 0.05 0.05 6 7 0.01 0.00 0.01 0.00 0.00 0.00 -0.02 0.01 -0.01 7 7 -0.01 0.03 0.02 -0.00 0.01 0.01 -0.02 0.02 0.03 8 7 -0.01 -0.00 -0.00 0.01 0.02 0.00 0.01 -0.00 -0.00 9 7 -0.00 -0.00 -0.00 0.01 0.01 0.00 0.00 -0.00 0.00 10 6 0.01 -0.00 -0.01 0.00 -0.00 -0.00 0.01 -0.03 -0.02 11 6 0.07 -0.11 -0.09 0.02 -0.03 -0.03 0.06 -0.08 -0.11 12 6 -0.06 0.06 0.01 -0.01 0.01 -0.00 0.11 -0.12 -0.02 13 6 0.02 0.02 -0.07 0.00 0.00 -0.01 -0.02 -0.04 0.12 14 6 -0.02 -0.02 0.02 -0.00 -0.01 0.01 0.02 0.04 -0.03 15 6 -0.01 0.00 0.02 -0.00 0.00 0.01 0.01 -0.00 -0.03 16 6 -0.02 -0.00 0.01 0.01 -0.01 -0.01 0.02 0.01 -0.01 17 6 -0.00 0.00 -0.03 -0.02 0.05 -0.03 0.00 -0.02 0.04 18 6 0.01 0.02 0.00 -0.04 -0.07 -0.04 -0.00 0.00 0.01 19 6 0.00 0.01 0.00 -0.02 -0.04 -0.01 0.00 0.00 -0.00 20 6 -0.02 -0.03 -0.01 0.06 0.13 0.02 -0.00 -0.00 0.00 21 6 0.01 0.01 0.00 -0.03 -0.06 -0.00 0.00 0.00 -0.00 22 6 0.00 0.01 0.00 -0.02 -0.04 0.01 0.00 0.00 -0.00 23 6 -0.01 -0.02 -0.00 0.04 0.08 0.01 -0.00 -0.00 -0.00 24 6 0.01 0.02 0.00 -0.03 -0.09 -0.03 -0.00 0.00 0.00 25 6 0.01 0.02 0.00 -0.03 -0.09 -0.03 -0.00 0.00 0.00 26 6 -0.01 0.02 -0.05 -0.00 0.01 -0.01 0.01 -0.04 0.10 27 6 -0.03 0.03 -0.04 -0.00 0.01 -0.01 0.04 -0.06 0.08 28 6 0.01 -0.01 -0.01 0.00 -0.00 -0.00 -0.03 0.01 0.02 29 6 0.01 -0.02 0.05 0.00 -0.00 0.01 -0.02 0.04 -0.10 30 6 0.03 -0.03 0.03 0.01 -0.00 0.01 -0.05 0.05 -0.06 31 6 -0.02 0.01 0.01 -0.00 0.00 0.00 0.04 -0.02 -0.01 32 1 -0.03 0.07 0.05 -0.01 0.02 0.02 -0.09 0.10 0.13 33 1 -0.37 0.55 0.57 -0.10 0.15 0.15 -0.30 0.48 0.45 34 1 -0.05 0.02 0.04 -0.01 -0.01 0.00 0.08 -0.03 -0.07 35 1 -0.03 -0.04 0.03 -0.01 -0.01 0.02 0.05 0.06 -0.05 36 1 -0.00 0.04 -0.02 -0.09 -0.04 -0.08 0.02 -0.03 0.05 37 1 -0.03 -0.06 -0.01 0.12 0.27 0.05 -0.00 -0.01 -0.00 38 1 -0.03 -0.07 -0.01 0.15 0.28 0.08 -0.01 -0.01 -0.01 39 1 -0.07 -0.16 -0.03 0.28 0.53 0.11 -0.01 -0.00 -0.00 40 1 -0.06 -0.14 -0.03 0.24 0.47 0.07 -0.00 -0.01 0.00 41 1 -0.06 0.02 -0.00 -0.01 -0.00 -0.00 0.10 -0.04 0.02 42 1 -0.03 -0.01 0.05 -0.01 -0.00 0.01 0.06 0.01 -0.10 43 1 0.05 -0.03 -0.01 0.01 -0.01 -0.00 -0.11 0.05 0.04 44 1 -0.10 0.08 0.17 -0.02 0.02 0.03 0.15 -0.19 -0.32 45 1 0.08 -0.07 -0.02 0.02 -0.01 -0.01 -0.12 0.10 0.02 46 1 0.02 0.03 -0.02 0.01 0.01 -0.00 -0.03 -0.05 0.02 47 1 0.00 -0.05 -0.07 0.00 -0.02 -0.02 -0.01 0.07 0.11 48 1 0.02 0.08 0.04 0.01 0.03 0.01 -0.04 -0.14 -0.07 64 65 66 A A A Frequencies -- 893.9703 908.9568 921.9676 Red. masses -- 1.4113 1.5591 5.0606 Frc consts -- 0.6645 0.7590 2.5344 IR Inten -- 10.8712 37.4889 6.4398 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.01 0.01 -0.03 2 9 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.00 3 9 -0.00 0.00 0.00 -0.02 -0.01 0.00 -0.01 0.00 0.01 4 8 0.01 -0.00 0.00 -0.01 0.00 -0.00 -0.00 -0.00 0.01 5 7 -0.00 -0.00 0.00 -0.00 -0.01 0.00 0.00 0.01 0.00 6 7 -0.01 0.02 0.02 -0.01 0.01 -0.01 0.00 -0.00 0.00 7 7 -0.01 0.02 0.02 0.01 0.01 -0.00 -0.01 -0.00 0.00 8 7 -0.00 0.00 0.00 -0.01 -0.00 0.01 0.16 0.03 -0.22 9 7 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.00 0.01 10 6 0.08 -0.12 -0.11 0.00 0.00 -0.00 -0.00 -0.00 0.00 11 6 -0.01 0.02 0.02 0.01 0.00 0.00 -0.00 0.00 -0.01 12 6 -0.01 0.00 0.01 0.00 -0.05 0.01 0.01 0.01 0.00 13 6 -0.00 0.00 -0.01 0.04 0.05 0.01 -0.00 -0.01 -0.00 14 6 -0.00 -0.00 0.00 -0.01 0.00 0.02 -0.01 -0.07 0.02 15 6 -0.00 0.00 0.00 -0.01 -0.02 -0.01 0.01 0.02 0.08 16 6 -0.00 -0.00 0.00 -0.01 -0.00 0.02 0.08 0.00 -0.07 17 6 0.00 0.00 -0.00 0.01 0.01 -0.03 -0.15 -0.08 0.34 18 6 0.00 -0.00 -0.00 0.01 -0.01 0.00 -0.15 0.09 -0.12 19 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 20 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.07 0.04 -0.06 21 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.05 0.01 0.07 22 6 0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.03 -0.00 0.13 23 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.01 0.00 -0.01 24 6 -0.00 0.00 0.00 -0.01 0.00 0.00 0.12 -0.05 -0.05 25 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.05 -0.01 -0.05 26 6 -0.00 0.00 -0.01 0.01 0.03 -0.01 0.01 0.02 -0.01 27 6 -0.00 0.00 -0.01 -0.08 -0.13 -0.07 -0.02 -0.02 -0.03 28 6 0.00 -0.00 -0.00 0.05 0.07 0.02 0.02 0.01 -0.00 29 6 0.00 -0.00 0.01 -0.02 -0.04 0.01 -0.00 -0.02 0.02 30 6 0.00 -0.00 0.00 0.01 0.00 0.01 0.01 0.00 0.01 31 6 -0.00 0.00 0.00 0.00 0.02 0.00 -0.01 0.00 -0.00 32 1 -0.41 0.63 0.61 -0.00 -0.02 0.01 0.00 -0.00 -0.00 33 1 0.07 -0.10 -0.10 0.01 0.01 0.00 -0.01 0.00 -0.00 34 1 -0.00 0.00 0.00 -0.04 0.01 -0.01 0.01 -0.03 -0.00 35 1 -0.00 -0.00 0.00 -0.03 -0.01 0.02 -0.07 -0.17 -0.04 36 1 -0.00 0.00 -0.00 -0.01 0.02 -0.04 0.12 -0.19 0.49 37 1 0.00 0.00 -0.00 0.00 0.00 -0.01 -0.04 -0.01 0.12 38 1 0.00 -0.00 -0.00 0.00 0.01 -0.01 0.03 -0.11 0.14 39 1 -0.00 -0.00 -0.00 -0.01 0.00 -0.00 0.15 -0.09 0.04 40 1 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.07 -0.03 -0.06 41 1 -0.00 0.00 -0.00 0.44 0.79 0.24 0.10 0.19 0.04 42 1 -0.00 -0.00 0.01 0.08 0.15 0.08 0.01 0.04 0.04 43 1 0.01 -0.00 -0.01 0.00 -0.04 -0.03 0.01 -0.03 -0.04 44 1 -0.00 0.02 0.01 0.02 -0.07 -0.11 0.02 0.01 -0.00 45 1 -0.00 -0.00 0.00 -0.10 0.02 0.02 0.01 0.04 0.01 46 1 0.00 0.00 -0.00 0.00 -0.01 -0.01 -0.01 -0.06 -0.15 47 1 0.00 -0.00 -0.00 -0.00 -0.04 -0.03 -0.05 0.06 -0.08 48 1 0.00 0.01 0.00 0.01 0.00 -0.00 -0.02 0.33 0.17 67 68 69 A A A Frequencies -- 933.2585 958.7940 972.4025 Red. masses -- 2.8837 1.3796 6.0481 Frc consts -- 1.4798 0.7472 3.3695 IR Inten -- 38.7001 3.4160 18.8525 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 0.00 0.00 0.00 -0.00 0.01 0.00 -0.00 2 9 0.03 -0.01 -0.02 -0.00 -0.00 -0.00 -0.00 0.00 0.00 3 9 -0.07 0.02 0.05 0.01 0.00 -0.00 0.02 -0.00 -0.01 4 8 -0.07 0.06 -0.00 0.00 -0.01 -0.00 0.00 -0.02 -0.00 5 7 0.01 -0.02 0.03 -0.00 -0.01 -0.00 0.04 -0.10 0.11 6 7 -0.06 0.03 -0.06 0.00 0.00 0.00 -0.14 -0.13 0.05 7 7 0.02 0.02 0.00 0.00 0.00 -0.00 0.18 0.32 -0.21 8 7 0.00 -0.00 0.00 0.00 0.00 -0.00 0.01 0.00 -0.02 9 7 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 10 6 -0.02 -0.00 -0.00 0.00 0.00 -0.00 -0.23 -0.03 -0.13 11 6 0.01 0.01 -0.02 0.00 -0.00 0.01 0.16 -0.03 0.14 12 6 0.09 -0.10 0.14 -0.01 -0.01 -0.01 -0.01 -0.01 -0.01 13 6 0.04 -0.03 0.05 0.02 0.04 0.00 0.07 0.11 -0.01 14 6 0.01 0.01 0.01 -0.01 0.01 0.02 0.01 0.06 0.08 15 6 -0.01 -0.02 -0.02 -0.00 -0.02 -0.01 -0.02 -0.07 -0.05 16 6 -0.00 0.00 0.01 -0.01 -0.00 0.01 -0.03 -0.01 0.03 17 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.00 0.01 18 6 0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.01 0.01 -0.03 19 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 20 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.01 0.01 -0.01 21 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.01 22 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.02 23 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 24 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.02 -0.01 -0.01 25 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 26 6 -0.02 -0.01 -0.13 0.00 0.00 0.01 -0.02 -0.03 0.00 27 6 0.02 0.10 -0.13 -0.01 -0.03 0.00 0.02 0.01 0.05 28 6 0.05 -0.03 -0.06 -0.01 -0.01 0.00 -0.02 0.00 0.01 29 6 0.04 -0.05 0.16 0.05 0.10 0.02 -0.02 0.00 -0.05 30 6 0.02 -0.05 0.02 -0.06 -0.10 -0.03 0.01 0.02 0.01 31 6 -0.03 0.04 -0.01 0.02 0.02 0.01 0.01 -0.00 0.01 32 1 -0.03 -0.11 0.04 -0.00 0.00 -0.00 -0.32 -0.26 0.06 33 1 0.00 0.04 0.01 0.01 -0.00 0.00 -0.14 -0.37 0.26 34 1 -0.02 0.02 -0.02 -0.02 0.01 0.00 -0.09 0.05 0.02 35 1 0.04 0.07 0.03 -0.02 -0.01 0.02 0.01 0.08 0.14 36 1 -0.01 0.00 -0.01 0.00 -0.00 0.01 0.02 -0.00 0.03 37 1 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 0.02 38 1 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.02 0.02 39 1 0.00 0.00 0.00 0.00 -0.00 0.00 0.02 -0.02 0.00 40 1 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 0.00 -0.00 41 1 -0.12 -0.18 -0.26 0.07 0.13 0.06 -0.09 -0.14 0.03 42 1 -0.10 -0.12 0.13 -0.31 -0.56 -0.20 0.06 0.11 -0.01 43 1 0.21 0.06 -0.16 0.31 0.58 0.22 -0.10 -0.10 0.04 44 1 0.27 -0.10 -0.45 -0.03 -0.03 0.01 0.01 0.03 0.06 45 1 -0.39 0.30 0.22 0.00 -0.04 -0.02 -0.04 -0.18 -0.06 46 1 0.01 0.02 0.02 0.00 -0.01 -0.02 0.02 -0.03 -0.03 47 1 0.02 -0.06 -0.02 -0.00 -0.02 -0.02 0.01 -0.14 -0.09 48 1 0.02 -0.04 -0.02 0.00 0.00 -0.00 0.03 -0.07 -0.05 70 71 72 A A A Frequencies -- 975.9380 983.0272 997.7953 Red. masses -- 3.5869 1.3284 1.3630 Frc consts -- 2.0129 0.7563 0.7995 IR Inten -- 5.2196 0.0119 0.2566 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 2 9 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 3 9 0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 4 8 -0.04 -0.00 -0.02 -0.00 -0.00 -0.00 0.00 -0.00 0.00 5 7 -0.04 -0.02 -0.06 -0.00 -0.00 -0.00 0.00 -0.00 0.00 6 7 0.05 0.06 -0.02 0.00 0.00 -0.00 -0.00 0.00 -0.00 7 7 -0.03 -0.08 0.06 0.00 -0.00 0.00 -0.00 -0.00 0.00 8 7 0.03 0.01 -0.03 0.00 -0.00 -0.01 0.00 0.00 -0.00 9 7 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 10 6 0.09 0.03 0.02 0.00 0.00 -0.00 0.00 0.00 0.00 11 6 -0.03 -0.02 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 12 6 -0.08 -0.04 -0.05 -0.00 -0.00 -0.00 0.00 -0.00 0.00 13 6 0.15 0.16 0.05 0.00 0.01 0.00 0.00 0.00 -0.00 14 6 0.04 0.14 0.18 0.00 0.00 0.00 -0.00 -0.00 -0.00 15 6 -0.05 -0.16 -0.13 -0.00 -0.00 -0.00 -0.00 0.00 0.00 16 6 -0.06 -0.03 0.07 -0.00 0.00 0.00 0.00 -0.00 -0.00 17 6 -0.03 -0.00 0.02 0.00 -0.00 0.00 0.00 0.00 0.00 18 6 -0.02 0.03 -0.06 0.00 0.02 0.00 -0.00 -0.00 -0.00 19 6 -0.00 0.00 0.00 -0.01 -0.01 -0.00 0.00 0.00 0.00 20 6 -0.03 0.02 -0.03 -0.01 -0.03 -0.01 0.00 0.01 0.00 21 6 -0.01 -0.00 0.01 0.04 0.09 0.02 0.03 0.06 0.01 22 6 -0.00 -0.00 0.05 -0.04 -0.09 -0.02 -0.03 -0.06 -0.01 23 6 -0.00 -0.00 -0.00 0.01 0.02 0.00 -0.00 -0.00 -0.00 24 6 0.04 -0.01 -0.01 -0.03 -0.05 -0.01 0.04 0.09 0.02 25 6 0.01 -0.01 -0.01 0.03 0.06 0.01 -0.05 -0.09 -0.02 26 6 -0.03 -0.05 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 27 6 0.02 0.04 0.02 0.00 0.00 0.00 0.00 -0.00 0.00 28 6 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 29 6 -0.01 -0.02 -0.02 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 30 6 0.01 0.02 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 31 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 32 1 0.10 0.09 -0.01 0.00 0.00 0.00 0.00 -0.00 0.00 33 1 0.08 0.10 -0.05 0.00 0.00 0.00 0.00 0.00 -0.00 34 1 -0.11 0.05 0.00 -0.00 0.00 0.00 -0.01 0.00 -0.00 35 1 0.13 0.31 0.33 0.00 0.00 0.00 -0.00 -0.01 -0.00 36 1 0.05 -0.01 0.06 -0.00 -0.01 0.00 -0.01 -0.01 -0.01 37 1 0.01 0.02 0.04 -0.24 -0.49 -0.08 -0.16 -0.33 -0.06 38 1 0.00 -0.05 0.04 0.26 0.53 0.10 0.16 0.34 0.06 39 1 0.03 -0.05 -0.00 0.17 0.34 0.07 -0.24 -0.50 -0.10 40 1 0.03 0.01 -0.00 -0.16 -0.34 -0.07 0.25 0.54 0.10 41 1 -0.12 -0.20 -0.05 -0.00 -0.01 -0.00 -0.00 -0.00 0.00 42 1 0.08 0.12 0.03 0.00 0.00 0.00 -0.00 0.00 -0.00 43 1 -0.08 -0.12 -0.02 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 44 1 -0.19 -0.18 -0.00 -0.01 -0.00 0.00 0.00 0.00 -0.01 45 1 0.00 -0.17 -0.08 0.00 -0.01 -0.00 -0.01 0.00 0.00 46 1 0.06 0.01 0.03 0.00 -0.00 -0.00 0.00 -0.00 -0.00 47 1 0.06 -0.35 -0.18 -0.00 -0.01 -0.01 -0.00 0.00 -0.00 48 1 0.11 -0.26 -0.17 0.00 -0.00 -0.00 -0.00 0.01 0.00 73 74 75 A A A Frequencies -- 1004.7352 1016.8759 1030.5869 Red. masses -- 2.7446 2.1971 3.0584 Frc consts -- 1.6324 1.3385 1.9139 IR Inten -- 33.9444 8.5122 13.8736 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 2 9 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 3 9 0.02 -0.00 -0.01 -0.02 0.01 0.02 -0.00 0.00 0.00 4 8 0.06 -0.04 0.01 0.05 -0.04 0.00 0.02 -0.01 0.01 5 7 0.00 -0.04 0.02 -0.02 0.02 -0.02 -0.00 -0.01 0.02 6 7 -0.06 0.09 -0.13 0.05 -0.05 0.08 -0.04 0.05 -0.08 7 7 0.01 -0.03 0.04 -0.00 0.02 -0.02 0.01 -0.01 0.02 8 7 0.01 -0.01 0.00 0.04 -0.01 -0.00 -0.00 -0.01 0.03 9 7 0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 -0.01 0.01 10 6 0.05 0.03 0.00 -0.02 -0.01 -0.00 0.02 0.02 -0.00 11 6 -0.01 -0.04 0.03 0.00 0.02 -0.02 0.00 -0.05 0.05 12 6 0.02 -0.06 0.06 -0.01 -0.05 -0.08 0.02 0.02 -0.02 13 6 0.06 0.21 -0.06 -0.07 0.11 0.13 -0.07 -0.03 -0.01 14 6 -0.10 -0.02 -0.04 -0.08 0.05 0.00 0.01 0.01 0.01 15 6 0.04 0.00 0.06 0.09 0.00 -0.05 0.02 0.02 -0.03 16 6 0.01 -0.00 -0.02 -0.03 0.00 0.05 -0.01 -0.00 0.04 17 6 -0.00 0.00 -0.01 -0.01 0.01 -0.00 0.02 -0.00 -0.01 18 6 0.01 -0.01 0.03 0.00 -0.00 0.00 -0.00 0.01 -0.02 19 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 20 6 0.01 -0.01 0.02 0.00 -0.00 0.00 -0.02 0.02 -0.02 21 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.13 -0.04 -0.13 22 6 0.00 0.01 -0.02 0.00 0.00 -0.00 -0.10 0.01 0.18 23 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.02 0.01 -0.02 24 6 -0.02 0.00 0.01 -0.00 0.00 -0.00 0.14 -0.04 -0.14 25 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.09 0.02 0.16 26 6 -0.05 -0.05 -0.04 -0.00 -0.02 0.01 0.01 0.02 0.00 27 6 0.03 -0.00 0.08 0.01 0.03 -0.07 0.00 -0.01 -0.01 28 6 -0.02 0.00 0.02 0.02 -0.00 -0.03 0.00 0.00 -0.00 29 6 -0.02 0.03 -0.08 0.01 -0.03 0.08 -0.00 0.00 0.00 30 6 0.02 -0.01 0.03 -0.00 0.01 -0.02 0.00 -0.00 0.00 31 6 0.01 0.01 0.01 0.00 0.01 -0.01 -0.00 -0.00 -0.00 32 1 0.01 -0.11 0.11 0.01 0.09 -0.08 -0.01 -0.09 0.08 33 1 0.02 -0.01 0.03 0.02 0.06 -0.03 -0.04 -0.10 0.07 34 1 -0.16 0.06 0.03 0.16 -0.07 0.00 0.06 -0.02 0.00 35 1 -0.33 -0.37 -0.17 -0.26 -0.25 -0.16 -0.01 0.00 0.02 36 1 -0.05 0.03 -0.03 -0.04 0.01 -0.02 0.09 -0.03 0.02 37 1 0.01 0.02 -0.01 -0.00 0.00 -0.01 0.04 0.04 -0.41 38 1 -0.01 -0.01 -0.03 -0.00 0.00 -0.00 -0.35 0.15 0.15 39 1 -0.01 0.02 0.01 -0.01 -0.01 -0.00 0.07 0.05 -0.40 40 1 -0.01 -0.01 -0.00 0.01 0.01 0.00 -0.38 0.15 0.12 41 1 -0.14 -0.18 0.13 0.06 -0.03 -0.23 0.03 0.03 -0.01 42 1 -0.02 0.11 -0.06 0.01 -0.01 0.08 -0.02 -0.00 0.00 43 1 -0.10 -0.07 0.16 0.08 -0.00 -0.17 0.02 0.01 -0.01 44 1 0.13 -0.02 -0.20 -0.13 -0.16 0.01 0.05 0.10 0.06 45 1 -0.28 -0.03 0.03 0.08 -0.07 -0.08 0.04 -0.02 -0.03 46 1 -0.07 -0.21 -0.23 -0.16 -0.35 -0.13 -0.04 -0.04 0.05 47 1 -0.10 0.20 -0.01 -0.09 0.41 0.30 0.00 0.10 0.14 48 1 -0.13 0.25 0.13 -0.24 -0.17 -0.09 -0.05 -0.16 -0.08 76 77 78 A A A Frequencies -- 1033.4902 1056.3463 1073.5330 Red. masses -- 3.3181 2.6602 2.6325 Frc consts -- 2.0881 1.7490 1.7875 IR Inten -- 69.7626 41.4885 98.3007 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 -0.00 0.00 -0.01 -0.00 0.01 -0.00 -0.00 0.00 2 9 0.00 -0.00 -0.00 -0.02 0.01 0.01 -0.01 0.00 0.00 3 9 0.01 -0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 4 8 -0.03 0.01 -0.01 -0.06 0.03 -0.03 0.01 -0.01 0.00 5 7 0.01 0.02 -0.05 -0.02 -0.01 -0.01 -0.01 -0.00 0.00 6 7 0.10 -0.12 0.20 -0.02 0.03 -0.05 -0.00 0.01 -0.01 7 7 -0.03 0.02 -0.04 0.02 0.00 0.01 0.00 0.00 0.00 8 7 -0.03 0.00 0.01 0.01 0.01 -0.04 -0.16 0.01 0.13 9 7 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.01 0.00 -0.00 10 6 -0.05 -0.05 0.01 0.02 0.03 -0.01 0.01 0.01 -0.00 11 6 -0.01 0.13 -0.14 0.01 -0.07 0.08 0.00 -0.02 0.02 12 6 -0.03 -0.06 0.07 -0.02 0.04 -0.08 0.01 -0.02 -0.04 13 6 0.12 0.09 -0.02 0.14 0.01 0.10 -0.00 0.09 0.05 14 6 -0.02 -0.04 -0.04 -0.03 -0.02 -0.05 -0.01 -0.08 -0.02 15 6 -0.04 -0.01 0.07 -0.03 -0.02 0.08 -0.03 0.03 0.02 16 6 0.04 0.01 -0.06 0.04 0.01 -0.09 0.14 0.01 -0.10 17 6 0.02 -0.00 -0.01 -0.01 -0.00 0.02 0.08 -0.00 -0.05 18 6 0.01 -0.01 0.03 0.02 -0.03 0.07 -0.05 0.03 -0.06 19 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 20 6 0.01 -0.01 0.01 0.05 -0.03 0.05 -0.08 0.05 -0.07 21 6 0.06 -0.02 -0.07 0.03 -0.01 -0.03 -0.03 0.01 0.03 22 6 -0.05 0.01 0.06 -0.01 0.01 -0.03 0.01 -0.01 0.04 23 6 -0.01 0.01 -0.01 -0.01 0.00 -0.01 0.01 -0.01 0.01 24 6 0.05 -0.01 -0.06 -0.02 0.01 -0.01 0.05 -0.02 0.00 25 6 -0.05 0.01 0.08 -0.02 0.00 0.03 0.01 0.00 -0.04 26 6 -0.02 -0.03 -0.03 0.02 -0.07 0.10 -0.00 -0.03 0.04 27 6 0.01 0.01 0.04 -0.06 0.06 -0.06 -0.01 0.02 -0.02 28 6 -0.01 -0.00 0.01 0.00 0.00 -0.00 -0.00 0.00 -0.00 29 6 -0.01 0.01 -0.03 0.02 -0.04 0.08 0.01 -0.02 0.03 30 6 0.00 -0.00 0.01 -0.05 0.05 -0.06 -0.01 0.02 -0.02 31 6 0.00 0.01 0.01 0.04 -0.02 -0.00 0.01 -0.00 0.00 32 1 0.02 0.20 -0.19 -0.00 -0.04 0.05 -0.00 -0.01 0.01 33 1 0.11 0.27 -0.19 -0.06 -0.16 0.11 -0.01 -0.03 0.03 34 1 -0.14 0.04 -0.01 0.05 -0.03 -0.03 0.07 -0.07 -0.02 35 1 -0.05 -0.07 -0.04 0.02 0.00 -0.18 -0.15 -0.16 0.26 36 1 -0.01 0.01 -0.02 -0.24 0.11 -0.09 0.65 -0.29 0.22 37 1 0.02 0.03 -0.22 0.00 0.03 -0.13 0.02 -0.06 0.19 38 1 -0.18 0.08 0.04 -0.08 0.04 -0.04 0.05 -0.03 0.05 39 1 0.01 0.04 -0.19 -0.05 0.04 -0.07 0.08 -0.05 0.08 40 1 -0.21 0.08 0.06 -0.11 0.05 0.02 0.10 -0.05 -0.03 41 1 -0.10 -0.09 0.09 0.07 0.02 -0.33 0.06 -0.01 -0.18 42 1 0.01 0.04 -0.03 0.25 -0.16 0.08 0.08 -0.04 0.03 43 1 -0.05 -0.03 0.08 0.02 0.04 -0.19 0.02 0.01 -0.09 44 1 -0.06 -0.21 -0.19 -0.17 -0.09 0.12 -0.03 -0.06 -0.01 45 1 -0.20 0.06 0.09 0.25 -0.08 -0.08 0.03 -0.04 -0.04 46 1 0.07 0.10 -0.07 0.06 0.05 -0.13 0.03 0.14 0.13 47 1 -0.01 -0.16 -0.23 -0.03 -0.14 -0.25 0.03 -0.06 0.00 48 1 0.08 0.29 0.15 0.06 0.35 0.18 0.06 -0.02 0.00 79 80 81 A A A Frequencies -- 1096.5871 1111.2964 1123.0188 Red. masses -- 3.2402 2.1349 1.9294 Frc consts -- 2.2957 1.5534 1.4336 IR Inten -- 61.4049 13.0967 3.2240 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 -0.00 -0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 2 9 -0.02 0.01 0.00 -0.02 0.01 0.01 -0.02 0.01 0.00 3 9 0.02 -0.00 -0.01 0.01 -0.00 -0.01 0.01 -0.00 -0.01 4 8 -0.05 0.03 -0.02 0.02 0.01 0.01 0.05 -0.03 0.01 5 7 0.01 -0.01 -0.01 0.02 -0.01 0.02 0.03 -0.01 0.04 6 7 -0.00 -0.01 0.01 -0.00 -0.00 -0.00 -0.01 0.01 -0.01 7 7 0.00 0.00 0.00 -0.01 -0.00 -0.00 -0.01 -0.00 -0.00 8 7 0.08 -0.04 0.03 0.01 -0.02 0.06 -0.04 0.04 -0.07 9 7 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 10 6 -0.00 -0.00 -0.00 -0.01 -0.01 0.00 -0.01 -0.01 0.01 11 6 -0.00 0.00 -0.00 -0.00 0.04 -0.04 0.00 0.05 -0.05 12 6 -0.02 0.03 0.05 -0.00 0.00 0.05 0.01 -0.04 0.02 13 6 0.19 -0.00 -0.07 -0.04 -0.07 -0.10 -0.10 0.07 -0.06 14 6 -0.05 -0.17 -0.08 -0.02 0.17 0.00 0.05 -0.05 0.07 15 6 0.01 0.14 -0.03 0.04 -0.10 0.03 -0.02 0.02 -0.04 16 6 -0.11 0.01 0.19 -0.02 -0.04 0.02 0.04 0.02 -0.06 17 6 -0.02 0.01 -0.02 0.01 0.01 -0.04 -0.01 -0.01 0.05 18 6 -0.01 0.01 -0.05 -0.02 0.01 -0.01 0.02 -0.01 0.01 19 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 20 6 -0.05 0.03 -0.03 -0.04 0.03 -0.02 0.05 -0.03 0.02 21 6 -0.01 0.00 0.01 -0.00 -0.00 0.00 -0.01 0.00 -0.00 22 6 0.01 -0.01 0.02 -0.00 -0.00 0.01 0.00 0.00 -0.01 23 6 0.00 -0.00 0.01 -0.00 -0.00 0.01 0.00 0.00 -0.02 24 6 0.02 -0.01 -0.00 0.03 -0.01 -0.00 -0.04 0.02 0.00 25 6 0.01 -0.00 -0.02 0.00 0.00 -0.02 -0.00 -0.00 0.03 26 6 0.02 -0.05 0.03 0.03 -0.01 0.04 0.01 -0.01 0.05 27 6 -0.06 0.05 -0.01 -0.06 0.04 -0.03 -0.03 0.03 -0.04 28 6 -0.02 0.00 0.02 -0.02 0.00 0.02 -0.02 0.01 0.02 29 6 0.03 -0.02 0.01 0.04 -0.03 0.02 0.03 -0.02 0.02 30 6 -0.05 0.03 -0.02 -0.05 0.03 -0.01 -0.04 0.02 -0.01 31 6 0.04 -0.02 0.01 0.05 -0.03 0.00 0.04 -0.03 0.01 32 1 -0.00 0.01 -0.01 -0.01 -0.01 0.00 -0.01 -0.04 0.02 33 1 -0.00 -0.00 -0.01 0.04 0.08 -0.06 0.06 0.11 -0.07 34 1 -0.22 0.10 -0.01 -0.04 0.03 0.01 -0.10 0.03 0.02 35 1 0.02 -0.11 -0.18 -0.00 0.13 -0.20 -0.06 -0.09 0.38 36 1 0.09 -0.06 0.03 0.26 -0.09 0.08 -0.30 0.12 -0.09 37 1 0.01 -0.02 0.07 0.03 -0.03 0.09 -0.05 0.05 -0.13 38 1 0.03 -0.02 0.03 -0.03 0.01 0.01 0.07 -0.03 0.00 39 1 0.04 -0.02 0.03 0.05 -0.04 0.06 -0.07 0.05 -0.10 40 1 0.08 -0.04 -0.01 0.02 -0.00 -0.02 0.00 -0.01 0.03 41 1 -0.06 0.02 -0.07 0.02 0.07 -0.14 0.11 0.04 -0.28 42 1 0.40 -0.22 -0.00 0.44 -0.25 0.00 0.42 -0.24 0.01 43 1 -0.15 0.03 0.14 -0.17 0.03 0.20 -0.14 0.02 0.16 44 1 -0.05 -0.03 -0.02 0.11 0.14 0.00 0.15 0.15 -0.01 45 1 -0.02 -0.01 0.03 -0.14 -0.06 0.01 -0.20 -0.15 -0.04 46 1 -0.07 0.12 0.30 -0.01 -0.25 -0.34 0.00 0.10 0.17 47 1 0.07 0.16 0.31 -0.09 0.05 -0.17 0.05 -0.03 0.10 48 1 -0.05 -0.37 -0.17 -0.08 0.27 0.13 0.04 -0.18 -0.10 82 83 84 A A A Frequencies -- 1141.1835 1143.1228 1162.1250 Red. masses -- 1.4196 1.5392 2.0398 Frc consts -- 1.0893 1.1850 1.6231 IR Inten -- 34.4862 109.7496 49.7574 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 2 9 -0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 3 9 -0.01 0.00 0.01 -0.04 0.01 0.02 -0.01 0.00 0.01 4 8 -0.01 0.01 -0.00 -0.01 0.01 0.00 0.00 -0.01 -0.00 5 7 -0.01 0.00 -0.01 -0.02 0.01 -0.03 0.05 0.03 -0.01 6 7 0.00 -0.00 0.00 0.01 -0.01 0.01 0.03 0.02 0.00 7 7 0.00 0.00 0.00 0.01 0.00 0.00 -0.02 0.08 -0.09 8 7 -0.01 -0.01 0.03 -0.03 0.01 -0.02 0.01 -0.01 0.01 9 7 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 10 6 0.00 0.00 -0.00 0.00 0.01 -0.01 0.11 -0.08 0.16 11 6 0.00 -0.01 0.01 0.00 -0.03 0.03 -0.09 0.03 -0.09 12 6 -0.00 0.01 -0.00 0.00 0.01 -0.01 -0.04 -0.03 -0.01 13 6 0.01 -0.02 0.01 0.00 -0.02 0.06 -0.02 0.03 0.02 14 6 -0.02 0.02 -0.01 -0.02 -0.01 0.03 0.02 -0.00 -0.02 15 6 0.01 -0.01 0.01 0.02 0.00 -0.01 -0.02 -0.00 0.01 16 6 0.01 -0.01 0.00 0.04 0.01 -0.04 -0.02 -0.00 0.02 17 6 0.00 -0.00 0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 18 6 0.01 0.01 -0.02 -0.00 -0.00 0.01 0.00 0.00 -0.00 19 6 -0.01 0.00 0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.00 20 6 0.02 0.00 -0.06 0.01 -0.01 0.02 -0.01 0.00 -0.00 21 6 -0.07 0.04 -0.01 0.02 -0.01 0.00 -0.00 0.00 -0.00 22 6 0.02 -0.02 0.08 -0.01 0.01 -0.02 0.00 -0.00 0.00 23 6 0.04 -0.01 -0.04 -0.01 0.00 0.01 0.00 -0.00 0.00 24 6 -0.06 0.03 -0.02 0.01 -0.00 0.01 0.00 -0.00 -0.00 25 6 0.03 -0.03 0.07 -0.01 0.01 -0.01 0.00 0.00 -0.00 26 6 0.01 0.00 -0.02 0.02 0.02 -0.09 0.00 -0.00 -0.00 27 6 -0.00 0.00 -0.00 -0.00 0.01 -0.03 -0.00 0.00 -0.01 28 6 0.02 -0.01 -0.01 0.07 -0.03 -0.04 0.02 -0.01 -0.01 29 6 0.01 -0.00 -0.01 0.04 -0.01 -0.04 0.00 -0.00 0.00 30 6 -0.01 0.00 0.01 -0.05 0.01 0.04 -0.00 0.00 -0.00 31 6 0.00 -0.00 -0.00 0.02 -0.01 -0.01 0.02 -0.01 -0.01 32 1 0.00 0.01 -0.01 0.01 0.03 -0.02 -0.00 -0.50 0.51 33 1 -0.01 -0.03 0.02 -0.04 -0.08 0.05 -0.48 -0.35 0.04 34 1 0.06 -0.02 -0.00 0.13 -0.05 -0.01 0.03 -0.01 0.00 35 1 -0.02 0.01 -0.04 -0.06 -0.04 0.11 0.05 0.02 -0.07 36 1 -0.02 0.02 -0.00 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 37 1 -0.18 0.13 -0.32 0.04 -0.03 0.05 0.00 -0.00 0.01 38 1 0.38 -0.21 0.14 -0.08 0.05 -0.04 -0.00 0.00 0.00 39 1 -0.19 0.18 -0.43 0.03 -0.03 0.09 0.00 -0.00 0.00 40 1 0.46 -0.25 0.14 -0.12 0.07 -0.03 0.01 -0.00 -0.00 41 1 -0.07 0.00 0.11 -0.26 0.01 0.41 -0.05 -0.00 0.07 42 1 0.03 -0.02 -0.01 0.32 -0.16 -0.05 -0.02 0.01 0.00 43 1 -0.06 0.00 0.09 -0.34 0.01 0.54 -0.03 0.00 0.05 44 1 -0.03 -0.04 -0.01 -0.09 -0.13 -0.02 -0.05 -0.03 0.01 45 1 0.05 0.05 0.02 0.14 0.14 0.05 -0.04 -0.06 -0.03 46 1 -0.00 -0.04 -0.05 -0.03 -0.05 0.01 0.03 0.06 0.01 47 1 -0.02 0.02 -0.02 -0.00 0.06 0.06 0.01 -0.06 -0.05 48 1 -0.02 0.04 0.02 -0.03 -0.05 -0.03 0.04 0.03 0.02 85 86 87 A A A Frequencies -- 1169.3285 1182.4604 1199.1185 Red. masses -- 2.7415 2.3550 1.4453 Frc consts -- 2.2086 1.9400 1.2244 IR Inten -- 33.2908 202.4646 25.1733 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 2 9 0.02 -0.01 -0.01 -0.07 0.03 0.04 0.00 -0.00 -0.00 3 9 0.03 -0.01 -0.02 -0.03 0.01 0.02 -0.00 0.00 0.00 4 8 -0.03 0.04 -0.01 -0.01 0.01 -0.01 -0.00 -0.00 0.00 5 7 -0.01 0.01 -0.04 0.03 -0.02 0.03 0.00 -0.00 0.00 6 7 0.02 -0.01 0.02 -0.01 0.01 -0.01 -0.00 0.00 -0.00 7 7 0.01 0.03 -0.02 -0.01 -0.01 0.00 -0.00 -0.00 -0.00 8 7 -0.07 0.03 -0.03 -0.02 0.01 -0.01 0.01 -0.00 0.01 9 7 0.00 -0.00 0.00 0.00 -0.00 0.00 0.03 -0.02 0.03 10 6 0.04 -0.02 0.04 -0.01 -0.00 -0.01 -0.00 -0.00 -0.00 11 6 -0.03 -0.01 -0.00 0.01 0.03 -0.03 0.00 0.00 -0.00 12 6 -0.03 0.04 0.05 -0.02 0.02 0.02 -0.00 -0.00 -0.00 13 6 0.15 -0.14 -0.10 0.04 -0.02 -0.05 -0.00 0.00 0.00 14 6 -0.11 0.03 0.12 -0.03 -0.01 0.04 0.00 -0.00 -0.00 15 6 0.10 -0.01 -0.05 0.03 0.00 -0.02 -0.00 0.00 0.00 16 6 0.09 0.01 -0.09 0.03 0.00 -0.03 -0.01 -0.00 0.01 17 6 0.00 -0.00 0.01 -0.00 -0.00 0.00 -0.02 0.01 -0.01 18 6 -0.01 -0.00 0.02 -0.00 -0.00 0.00 -0.03 0.02 -0.02 19 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.02 -0.01 0.02 20 6 0.03 -0.02 0.02 0.01 -0.01 0.01 0.03 -0.02 0.02 21 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.02 -0.00 -0.05 22 6 -0.00 0.00 -0.01 -0.00 0.00 -0.00 0.03 -0.01 -0.01 23 6 -0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.10 0.07 -0.09 24 6 -0.01 0.01 0.00 -0.00 0.00 0.00 -0.02 0.00 0.03 25 6 -0.00 -0.00 0.01 -0.00 0.00 0.00 -0.02 0.00 0.04 26 6 0.01 0.01 0.01 0.06 -0.05 0.06 -0.00 0.00 -0.00 27 6 -0.00 -0.01 0.03 -0.07 0.04 0.00 0.00 -0.00 -0.00 28 6 -0.07 0.02 0.05 0.09 -0.03 -0.06 -0.00 0.00 -0.00 29 6 -0.01 0.01 -0.01 -0.03 -0.00 0.06 0.00 -0.00 -0.00 30 6 0.02 -0.01 0.00 -0.01 0.03 -0.07 -0.00 -0.00 0.00 31 6 -0.07 0.02 0.04 0.19 -0.08 -0.08 -0.00 0.00 0.00 32 1 0.01 -0.10 0.12 -0.01 -0.00 -0.01 -0.00 -0.00 0.00 33 1 -0.17 -0.17 0.04 0.07 0.10 -0.06 0.01 0.01 -0.00 34 1 -0.12 0.05 -0.01 -0.03 0.02 -0.00 0.01 -0.00 -0.00 35 1 -0.26 -0.08 0.39 -0.05 0.00 0.14 0.02 0.01 -0.03 36 1 0.01 -0.01 0.01 -0.01 0.00 0.00 0.18 -0.08 0.09 37 1 -0.01 0.01 -0.04 -0.00 0.00 -0.01 -0.08 0.10 -0.37 38 1 0.01 -0.00 -0.01 0.01 -0.00 -0.00 0.56 -0.28 0.06 39 1 -0.02 0.01 -0.01 -0.00 -0.00 0.01 0.11 -0.15 0.49 40 1 -0.05 0.02 0.00 -0.03 0.01 0.00 -0.28 0.13 0.01 41 1 0.12 0.01 -0.15 -0.36 0.05 0.48 0.00 -0.00 -0.00 42 1 0.02 -0.01 -0.01 -0.50 0.25 0.08 0.01 -0.00 -0.00 43 1 0.15 -0.00 -0.22 0.07 0.03 -0.19 -0.00 -0.00 0.00 44 1 -0.11 -0.11 -0.04 0.06 0.13 0.04 0.00 0.01 0.01 45 1 0.06 0.15 0.10 -0.10 -0.21 -0.06 -0.01 -0.01 -0.01 46 1 -0.14 -0.32 -0.06 -0.04 -0.09 0.01 0.00 0.01 0.00 47 1 -0.04 0.30 0.23 -0.00 0.08 0.08 0.00 -0.01 -0.00 48 1 -0.20 -0.16 -0.09 -0.06 -0.06 -0.03 0.00 0.00 0.00 88 89 90 A A A Frequencies -- 1212.4197 1220.5592 1232.6164 Red. masses -- 2.2528 2.1483 2.0507 Frc consts -- 1.9511 1.8857 1.8357 IR Inten -- 46.7824 2.6923 1.5224 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 -0.00 0.01 -0.01 0.00 -0.01 0.00 -0.00 2 9 -0.05 0.02 0.03 -0.01 0.00 0.01 0.00 -0.00 -0.00 3 9 0.02 -0.01 -0.01 0.01 -0.00 -0.00 -0.00 0.00 0.00 4 8 0.04 -0.01 0.01 0.01 -0.01 0.00 -0.01 0.00 0.00 5 7 -0.09 0.05 -0.10 -0.02 0.01 -0.02 0.00 -0.00 0.00 6 7 0.03 -0.02 0.04 0.00 -0.01 0.01 -0.00 0.00 -0.00 7 7 0.05 0.02 0.01 0.01 0.00 0.00 -0.00 -0.00 -0.00 8 7 -0.00 -0.00 0.01 0.02 0.01 -0.04 -0.02 -0.01 0.03 9 7 -0.01 0.00 -0.00 0.04 -0.02 0.03 0.05 -0.03 0.04 10 6 0.02 0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 11 6 -0.01 -0.08 0.07 -0.00 -0.01 0.01 0.00 0.00 -0.00 12 6 0.05 -0.01 0.05 0.01 -0.01 0.01 -0.00 0.00 -0.00 13 6 -0.09 0.04 -0.09 -0.03 0.02 -0.02 0.01 -0.01 0.00 14 6 0.04 0.02 -0.01 0.02 -0.01 0.02 -0.01 0.01 -0.01 15 6 -0.02 -0.01 0.00 -0.01 0.00 -0.01 0.00 -0.00 0.00 16 6 -0.01 -0.01 0.02 -0.02 0.01 0.00 0.02 -0.00 -0.00 17 6 0.02 -0.01 0.02 -0.09 0.05 -0.05 0.07 -0.04 0.04 18 6 0.02 -0.00 -0.01 -0.06 0.01 0.03 0.06 -0.01 -0.01 19 6 -0.00 0.00 -0.00 0.02 -0.01 0.01 0.02 -0.01 0.02 20 6 -0.02 0.02 -0.03 0.07 -0.05 0.10 -0.08 0.05 -0.09 21 6 -0.01 0.01 -0.01 0.07 -0.04 0.02 0.06 -0.03 0.02 22 6 0.01 -0.01 0.02 -0.04 0.03 -0.06 -0.03 0.01 0.01 23 6 0.01 -0.01 0.01 -0.11 0.07 -0.08 -0.14 0.09 -0.13 24 6 0.02 -0.01 0.01 -0.06 0.04 -0.05 0.02 -0.00 -0.03 25 6 -0.02 0.01 -0.01 0.06 -0.04 0.06 -0.01 -0.01 0.05 26 6 -0.01 -0.00 0.01 -0.01 0.01 -0.00 0.01 -0.01 0.00 27 6 -0.04 0.02 -0.00 -0.01 0.00 -0.00 -0.00 -0.00 0.00 28 6 -0.03 0.00 0.04 -0.01 0.00 0.01 0.00 0.00 -0.00 29 6 -0.03 -0.00 0.05 -0.01 -0.00 0.01 0.00 0.00 -0.00 30 6 0.04 -0.01 -0.03 0.01 -0.01 -0.01 -0.01 0.00 0.00 31 6 0.12 -0.05 -0.07 0.03 -0.01 -0.02 -0.01 0.00 0.01 32 1 0.05 0.11 -0.08 0.01 0.03 -0.02 -0.00 -0.00 0.00 33 1 -0.20 -0.28 0.14 -0.05 -0.06 0.03 0.01 0.01 -0.00 34 1 -0.27 0.11 0.01 -0.10 0.05 0.01 0.05 -0.02 -0.00 35 1 -0.03 -0.06 0.04 0.04 0.01 -0.03 -0.05 -0.02 0.04 36 1 -0.17 0.09 -0.08 0.51 -0.25 0.25 -0.48 0.23 -0.24 37 1 -0.02 0.02 -0.03 0.14 -0.11 0.22 0.22 -0.18 0.49 38 1 0.09 -0.05 0.03 -0.23 0.13 -0.10 0.03 -0.02 0.02 39 1 0.05 -0.04 0.10 -0.14 0.12 -0.27 0.08 -0.08 0.18 40 1 -0.09 0.04 -0.02 0.36 -0.20 0.12 0.36 -0.20 0.11 41 1 0.05 0.03 -0.15 0.03 0.01 -0.06 -0.02 -0.00 0.04 42 1 -0.13 0.05 0.06 -0.03 0.01 0.02 0.02 -0.01 -0.01 43 1 -0.02 -0.02 0.08 -0.02 -0.01 0.06 0.02 0.00 -0.04 44 1 -0.11 -0.35 -0.26 -0.01 -0.07 -0.05 -0.00 0.01 0.01 45 1 0.17 0.48 0.21 0.03 0.10 0.04 -0.00 -0.02 -0.01 46 1 0.03 0.05 0.01 0.00 0.03 0.03 0.00 -0.01 -0.02 47 1 0.00 -0.05 -0.04 0.01 -0.02 0.01 -0.01 0.01 -0.01 48 1 0.04 0.01 0.01 0.01 -0.02 -0.01 -0.00 0.02 0.01 91 92 93 A A A Frequencies -- 1236.6373 1254.5509 1263.2668 Red. masses -- 1.7038 5.2928 1.5421 Frc consts -- 1.5352 4.9081 1.4499 IR Inten -- 29.1342 7.5129 50.9563 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 2 9 -0.00 0.00 0.00 0.07 -0.02 -0.06 0.00 -0.00 0.01 3 9 0.00 -0.00 -0.00 -0.10 0.04 0.06 -0.03 0.01 0.01 4 8 0.00 0.00 -0.00 0.04 -0.00 -0.01 -0.00 0.00 -0.00 5 7 -0.12 -0.06 -0.02 -0.07 0.02 -0.06 0.02 -0.01 0.01 6 7 0.10 0.05 0.02 0.02 -0.01 0.02 -0.00 0.00 -0.00 7 7 -0.07 0.03 -0.08 0.03 0.02 0.00 -0.01 -0.00 -0.00 8 7 0.00 -0.00 -0.00 0.01 -0.00 -0.01 -0.00 -0.00 0.00 9 7 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 10 6 -0.02 -0.03 0.02 0.01 0.00 0.00 -0.00 -0.00 -0.00 11 6 0.02 -0.04 0.06 -0.01 -0.04 0.03 0.00 0.01 -0.01 12 6 0.06 0.04 -0.00 0.04 -0.01 0.03 -0.01 0.01 -0.00 13 6 -0.00 -0.00 -0.01 -0.05 0.03 -0.13 0.04 -0.02 -0.00 14 6 -0.00 -0.00 -0.00 0.04 0.03 -0.01 -0.03 -0.01 0.00 15 6 -0.00 0.00 0.00 -0.02 -0.01 -0.00 0.02 0.00 -0.00 16 6 -0.00 -0.00 0.00 -0.02 -0.01 0.02 0.01 0.00 -0.01 17 6 -0.00 0.00 -0.00 -0.01 0.01 -0.00 0.01 -0.00 0.00 18 6 -0.00 -0.00 0.00 -0.01 0.00 -0.00 -0.00 -0.00 0.01 19 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 20 6 -0.00 0.00 0.00 0.00 -0.00 0.01 -0.01 0.01 -0.01 21 6 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 22 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 23 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 24 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 25 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 26 6 0.00 0.00 -0.00 -0.03 -0.07 0.25 -0.10 0.04 0.05 27 6 -0.00 0.00 0.00 0.05 -0.03 -0.01 0.01 -0.02 0.02 28 6 -0.01 0.00 0.00 0.26 -0.09 -0.16 0.11 -0.07 0.00 29 6 -0.00 -0.00 0.00 0.05 0.01 -0.11 0.04 -0.02 -0.01 30 6 0.00 -0.00 0.00 -0.17 0.11 -0.06 0.00 0.01 -0.02 31 6 0.01 -0.00 -0.01 -0.14 -0.00 0.23 -0.01 0.03 -0.08 32 1 -0.16 -0.48 0.39 0.02 0.03 -0.02 -0.01 -0.01 0.01 33 1 0.53 0.47 -0.13 -0.06 -0.08 0.05 0.02 0.03 -0.01 34 1 -0.02 0.01 0.00 -0.39 0.16 -0.00 -0.12 0.05 0.00 35 1 -0.01 -0.01 -0.00 -0.09 -0.13 0.05 0.05 0.09 -0.00 36 1 0.00 -0.00 0.00 0.05 -0.02 0.03 -0.02 0.01 -0.02 37 1 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.00 -0.00 0.01 38 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.02 -0.01 0.01 39 1 -0.00 0.00 -0.00 -0.01 0.01 -0.02 0.01 -0.01 0.02 40 1 0.00 -0.00 0.00 0.00 -0.01 0.00 0.02 -0.01 0.00 41 1 0.00 0.00 -0.01 -0.05 -0.03 0.20 0.33 -0.02 -0.50 42 1 -0.01 0.00 0.01 0.05 0.02 -0.13 -0.37 0.20 0.00 43 1 -0.00 -0.00 0.01 0.07 0.13 -0.50 -0.31 0.00 0.52 44 1 0.02 -0.01 -0.01 0.03 -0.07 -0.11 -0.01 0.02 0.02 45 1 0.06 0.10 0.02 -0.02 0.19 0.08 0.01 -0.05 -0.02 46 1 -0.00 0.00 0.00 0.03 0.05 0.00 -0.02 -0.05 -0.01 47 1 0.00 0.00 0.00 0.00 -0.04 -0.02 -0.00 0.04 0.02 48 1 0.00 -0.00 -0.00 0.05 0.01 0.00 -0.04 -0.00 -0.00 94 95 96 A A A Frequencies -- 1299.1013 1307.3421 1321.7832 Red. masses -- 4.6836 3.0576 1.6425 Frc consts -- 4.6571 3.0790 1.6907 IR Inten -- 24.5314 52.2440 4.5511 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 2 9 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 3 9 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 4 8 0.01 -0.00 -0.01 -0.00 -0.00 -0.00 0.01 -0.01 -0.01 5 7 0.00 0.00 0.00 -0.11 -0.06 -0.00 -0.03 0.01 -0.01 6 7 -0.00 -0.00 -0.00 -0.16 -0.09 -0.01 0.02 0.00 0.01 7 7 -0.00 0.00 -0.00 -0.08 0.09 -0.15 0.02 0.00 0.01 8 7 0.02 0.04 -0.14 -0.00 -0.00 0.00 0.00 0.00 -0.00 9 7 -0.01 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 10 6 0.00 -0.00 0.00 0.23 -0.02 0.17 -0.01 0.00 -0.01 11 6 0.00 0.00 -0.00 0.05 -0.01 0.04 -0.02 -0.01 -0.00 12 6 -0.00 -0.01 -0.01 0.05 0.01 -0.00 0.00 -0.03 -0.02 13 6 -0.01 0.01 0.01 0.01 0.01 0.01 -0.01 0.05 0.02 14 6 -0.00 -0.02 0.04 -0.01 -0.01 -0.00 -0.08 -0.08 -0.04 15 6 0.01 0.00 -0.01 0.01 0.00 0.00 0.06 -0.01 0.02 16 6 -0.02 0.02 -0.02 0.00 0.00 -0.00 0.01 0.01 -0.00 17 6 0.14 -0.02 -0.05 -0.00 -0.00 0.00 0.00 0.00 -0.01 18 6 -0.09 -0.08 0.29 0.00 0.00 -0.00 -0.00 -0.01 0.02 19 6 0.01 -0.00 -0.02 -0.00 0.00 0.00 -0.00 0.00 0.00 20 6 -0.27 0.11 0.14 0.00 -0.00 -0.00 0.02 -0.00 -0.03 21 6 -0.00 0.03 -0.15 -0.00 -0.00 0.00 0.00 -0.01 0.03 22 6 0.11 -0.06 0.02 -0.00 0.00 0.00 -0.03 0.01 0.01 23 6 -0.08 0.02 0.12 0.00 -0.00 -0.00 0.03 -0.01 -0.04 24 6 0.05 -0.00 -0.11 -0.00 -0.00 0.00 0.00 -0.01 0.03 25 6 0.06 -0.02 -0.05 -0.00 0.00 0.00 -0.03 0.01 0.00 26 6 -0.00 0.01 -0.01 0.00 -0.00 -0.00 -0.06 0.03 -0.01 27 6 0.01 -0.00 -0.02 -0.00 0.00 0.00 0.04 -0.00 -0.06 28 6 -0.01 0.00 0.00 -0.00 0.00 -0.00 0.01 -0.02 0.04 29 6 -0.02 0.01 0.00 0.00 -0.00 0.00 -0.05 0.03 -0.00 30 6 0.01 -0.00 -0.00 0.00 -0.00 0.00 0.02 -0.00 -0.04 31 6 0.01 -0.01 0.01 -0.00 0.00 -0.01 0.03 -0.04 0.06 32 1 0.01 0.01 -0.00 0.45 0.61 -0.33 -0.02 -0.03 0.01 33 1 0.01 0.01 -0.00 0.21 0.15 -0.01 -0.04 -0.02 0.00 34 1 -0.13 0.07 0.02 0.02 -0.01 -0.00 -0.18 0.08 0.01 35 1 0.08 0.06 -0.02 0.05 0.08 0.02 0.43 0.69 0.24 36 1 0.13 -0.01 -0.07 -0.00 -0.00 -0.00 0.02 -0.01 0.00 37 1 -0.08 0.10 -0.38 0.00 -0.00 0.00 -0.01 0.01 -0.01 38 1 0.08 -0.04 0.02 -0.00 -0.00 0.00 -0.03 0.01 0.01 39 1 0.16 -0.12 0.21 -0.00 0.00 -0.00 0.01 -0.01 0.05 40 1 0.52 -0.25 0.01 -0.00 0.00 0.00 0.03 -0.02 0.01 41 1 -0.04 0.00 0.07 0.00 -0.00 -0.00 -0.05 -0.01 0.08 42 1 0.07 -0.04 0.00 -0.01 0.01 0.00 0.12 -0.06 -0.01 43 1 0.03 -0.00 -0.05 -0.00 -0.00 0.01 0.03 -0.00 -0.05 44 1 0.01 0.02 0.02 0.16 0.18 0.06 0.12 0.18 0.09 45 1 0.01 0.03 0.01 -0.01 -0.00 -0.01 -0.01 0.07 0.01 46 1 -0.02 -0.01 0.05 -0.01 -0.02 -0.01 -0.04 -0.17 -0.08 47 1 0.01 0.01 0.04 -0.00 0.01 0.00 -0.03 0.13 -0.00 48 1 -0.02 -0.02 -0.02 -0.02 0.00 0.00 -0.14 0.05 0.05 97 98 99 A A A Frequencies -- 1326.1054 1329.8176 1339.4209 Red. masses -- 2.6515 4.5107 2.5776 Frc consts -- 2.7472 4.6998 2.7246 IR Inten -- 10.1829 2.4084 5.1070 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 2 9 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 3 9 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 4 8 -0.00 -0.00 0.00 0.00 0.00 0.00 0.03 -0.00 -0.01 5 7 -0.03 0.00 -0.02 0.13 0.01 0.07 0.15 0.04 0.06 6 7 0.01 -0.00 0.01 -0.05 0.01 -0.04 -0.03 0.02 -0.05 7 7 0.02 0.00 0.01 -0.12 -0.03 -0.05 -0.14 -0.04 -0.05 8 7 -0.01 -0.02 0.06 -0.00 -0.01 0.02 0.00 0.00 -0.01 9 7 -0.00 0.00 0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 10 6 -0.00 0.01 -0.01 -0.00 -0.03 0.03 -0.03 -0.05 0.03 11 6 -0.02 -0.01 -0.00 0.09 0.03 0.03 0.12 0.03 0.05 12 6 0.01 -0.01 -0.00 -0.06 0.02 -0.01 -0.07 -0.03 -0.02 13 6 -0.00 0.02 0.00 0.02 -0.05 -0.00 -0.05 0.03 -0.01 14 6 -0.03 -0.03 -0.03 0.03 0.05 0.03 -0.02 -0.03 -0.04 15 6 0.02 -0.01 0.02 -0.03 0.00 -0.02 0.03 -0.01 0.02 16 6 0.00 0.00 -0.01 0.00 -0.00 -0.01 -0.00 -0.00 0.02 17 6 -0.02 -0.01 0.04 -0.01 -0.00 0.01 -0.00 0.00 -0.00 18 6 0.04 0.03 -0.12 0.01 0.01 -0.02 -0.00 -0.00 0.01 19 6 0.02 -0.00 -0.02 0.00 -0.00 -0.00 0.00 -0.00 -0.00 20 6 -0.02 -0.01 0.07 0.01 -0.00 -0.00 0.01 0.00 -0.02 21 6 -0.02 0.03 -0.10 -0.01 0.01 -0.02 -0.00 0.00 -0.00 22 6 0.09 -0.04 -0.03 0.01 -0.00 -0.01 -0.01 0.00 -0.00 23 6 -0.16 0.04 0.19 -0.03 0.01 0.04 -0.00 0.00 0.00 24 6 -0.01 0.02 -0.09 -0.00 0.00 -0.01 0.00 -0.00 0.01 25 6 0.13 -0.06 0.01 0.02 -0.01 0.00 -0.00 0.00 0.00 26 6 0.00 -0.00 0.00 -0.18 0.11 -0.03 0.07 -0.05 0.02 27 6 -0.00 0.00 0.00 0.09 0.00 -0.17 -0.03 -0.01 0.07 28 6 -0.00 0.00 -0.00 0.06 -0.09 0.16 -0.02 0.04 -0.08 29 6 0.00 -0.00 -0.00 -0.16 0.09 -0.01 0.06 -0.03 0.00 30 6 -0.00 -0.00 0.00 0.08 0.01 -0.15 -0.04 -0.00 0.07 31 6 -0.00 0.00 -0.00 0.09 -0.11 0.18 -0.03 0.04 -0.06 32 1 -0.00 -0.01 0.00 0.01 0.03 -0.01 -0.03 0.00 -0.01 33 1 -0.03 -0.02 0.00 0.17 0.10 0.01 0.15 0.05 0.06 34 1 0.02 -0.01 -0.01 -0.06 0.02 0.01 -0.29 0.13 -0.00 35 1 0.12 0.25 0.19 -0.19 -0.32 -0.20 0.15 0.31 0.26 36 1 -0.15 0.05 -0.03 -0.03 0.01 -0.00 0.01 -0.01 0.00 37 1 0.12 -0.12 0.35 0.04 -0.04 0.12 0.01 -0.02 0.05 38 1 0.31 -0.15 0.00 0.10 -0.05 0.01 0.05 -0.03 0.01 39 1 -0.11 0.14 -0.43 -0.04 0.04 -0.13 -0.01 0.02 -0.05 40 1 -0.38 0.19 -0.07 -0.12 0.06 -0.02 -0.04 0.01 -0.00 41 1 0.00 -0.00 -0.00 -0.06 0.01 0.09 0.01 -0.01 0.01 42 1 -0.00 0.00 0.00 0.16 -0.08 -0.03 0.01 -0.00 0.01 43 1 0.00 -0.00 -0.00 -0.02 0.01 0.01 0.05 -0.00 -0.08 44 1 0.07 0.09 0.04 -0.32 -0.38 -0.11 -0.32 -0.40 -0.10 45 1 -0.04 -0.01 -0.01 0.22 0.14 0.05 0.28 0.37 0.14 46 1 -0.01 -0.07 -0.06 0.01 0.07 0.05 -0.00 -0.07 -0.07 47 1 -0.02 0.05 -0.02 0.02 -0.06 0.01 -0.03 0.07 -0.03 48 1 -0.05 0.03 0.03 0.05 -0.02 -0.02 -0.05 0.03 0.03 100 101 102 A A A Frequencies -- 1348.5393 1376.5165 1381.8425 Red. masses -- 1.9432 1.5069 1.4103 Frc consts -- 2.0821 1.6822 1.5866 IR Inten -- 3.1311 23.8847 14.5124 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 0.00 0.01 -0.00 -0.00 0.00 -0.00 -0.00 2 9 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 3 9 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 4 8 0.01 -0.00 -0.01 -0.01 0.00 0.01 -0.01 0.00 -0.00 5 7 -0.01 -0.00 -0.00 -0.01 -0.02 -0.01 0.01 0.02 0.02 6 7 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 -0.01 0.01 7 7 0.01 0.00 0.01 0.01 0.00 0.00 0.01 0.00 0.00 8 7 0.01 0.02 -0.07 0.01 0.02 -0.05 -0.00 0.01 -0.03 9 7 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 10 6 0.00 0.01 -0.00 0.01 0.00 0.00 0.01 0.01 -0.01 11 6 -0.01 -0.00 -0.01 0.00 0.00 -0.00 -0.03 -0.01 -0.01 12 6 0.00 -0.00 -0.00 0.04 0.08 0.04 -0.05 -0.10 -0.05 13 6 -0.00 -0.00 0.01 -0.01 -0.02 0.01 0.05 -0.01 0.01 14 6 0.00 -0.00 0.05 0.03 0.01 -0.12 0.04 0.04 -0.07 15 6 -0.01 0.01 -0.02 0.01 -0.01 0.04 -0.01 0.00 0.03 16 6 0.01 -0.00 -0.01 -0.04 -0.00 0.07 -0.03 -0.01 0.05 17 6 0.02 0.01 -0.04 -0.00 0.01 -0.02 -0.00 0.00 -0.01 18 6 -0.04 -0.04 0.17 -0.01 -0.01 0.05 -0.01 -0.00 0.01 19 6 0.00 -0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 20 6 0.04 0.01 -0.14 0.00 0.00 -0.02 0.00 0.00 -0.00 21 6 -0.00 0.00 -0.00 0.01 -0.00 0.00 0.00 -0.00 0.00 22 6 -0.08 0.04 -0.00 -0.02 0.01 -0.00 -0.01 0.00 -0.00 23 6 -0.02 0.01 0.03 -0.00 -0.00 0.00 -0.00 0.00 0.00 24 6 0.05 -0.04 0.07 0.01 -0.01 0.02 0.00 -0.00 0.01 25 6 -0.03 0.01 -0.00 -0.01 0.01 -0.01 -0.00 0.00 -0.00 26 6 0.01 -0.00 -0.00 -0.01 0.00 -0.01 0.01 -0.01 -0.02 27 6 0.00 -0.00 0.01 0.00 0.00 -0.01 -0.02 0.01 -0.00 28 6 -0.01 0.01 -0.01 0.01 -0.01 0.02 0.01 -0.01 0.03 29 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 -0.00 -0.01 30 6 -0.00 -0.00 0.01 0.00 0.00 -0.01 -0.00 0.01 -0.02 31 6 -0.00 0.00 -0.01 -0.00 -0.00 0.01 0.01 -0.01 0.01 32 1 0.00 -0.00 0.00 0.01 0.02 -0.01 -0.01 -0.05 0.04 33 1 -0.01 0.00 -0.01 -0.02 -0.02 0.00 0.05 0.08 -0.04 34 1 -0.10 0.05 0.01 0.23 -0.09 0.00 0.03 -0.01 0.00 35 1 0.04 -0.06 -0.26 -0.19 0.00 0.68 -0.28 -0.22 0.39 36 1 0.14 -0.05 0.01 0.06 -0.02 0.01 0.03 -0.01 0.01 37 1 0.13 -0.14 0.41 0.01 -0.01 0.02 0.00 -0.00 0.00 38 1 0.49 -0.25 0.09 0.09 -0.04 0.01 0.03 -0.01 0.00 39 1 -0.09 0.12 -0.40 -0.01 0.02 -0.07 -0.01 0.01 -0.03 40 1 -0.27 0.14 -0.04 -0.01 0.01 -0.01 -0.00 0.00 -0.00 41 1 -0.01 -0.00 0.02 0.01 0.01 -0.02 -0.00 0.01 -0.04 42 1 0.02 -0.01 0.00 -0.03 0.02 -0.00 -0.08 0.05 -0.00 43 1 0.01 -0.00 -0.01 -0.02 0.00 0.03 -0.03 0.01 0.03 44 1 0.04 0.06 0.03 -0.15 -0.29 -0.23 0.22 0.43 0.29 45 1 -0.01 -0.00 -0.00 -0.10 -0.38 -0.13 0.19 0.50 0.16 46 1 -0.01 0.03 0.06 0.04 -0.03 -0.16 0.01 -0.01 -0.13 47 1 0.02 -0.03 0.04 -0.05 0.04 -0.12 -0.01 -0.04 -0.11 48 1 0.01 -0.02 -0.02 -0.00 -0.01 0.04 0.04 -0.06 0.00 103 104 105 A A A Frequencies -- 1391.4396 1406.3895 1427.9413 Red. masses -- 2.9661 1.2111 2.3584 Frc consts -- 3.3834 1.4114 2.8333 IR Inten -- 29.3084 8.2273 6.5620 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 2 9 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.01 3 9 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 -0.02 4 8 -0.02 -0.00 0.01 -0.00 0.00 -0.00 -0.03 -0.01 0.04 5 7 -0.06 0.07 -0.11 -0.00 0.00 -0.00 0.04 0.03 -0.01 6 7 0.12 0.12 -0.03 0.00 0.00 -0.00 -0.02 -0.03 0.01 7 7 -0.11 -0.03 -0.04 -0.00 -0.00 -0.00 -0.01 0.00 -0.01 8 7 -0.00 0.00 -0.01 0.01 -0.00 0.00 -0.00 0.01 -0.01 9 7 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 10 6 -0.13 -0.16 0.08 -0.00 -0.01 0.00 0.02 0.03 -0.02 11 6 0.19 0.03 0.09 0.01 0.00 0.00 -0.02 -0.03 0.01 12 6 0.00 -0.05 0.02 -0.00 -0.01 -0.00 -0.01 -0.02 0.02 13 6 0.03 0.00 -0.01 0.01 -0.01 0.01 -0.03 0.07 -0.07 14 6 0.00 0.00 0.00 0.01 0.00 -0.02 -0.02 -0.03 0.04 15 6 -0.00 0.01 0.01 -0.00 -0.11 -0.07 0.01 0.00 -0.01 16 6 -0.00 -0.00 0.00 -0.02 0.01 0.00 0.00 -0.00 -0.01 17 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.02 -0.01 -0.00 18 6 -0.01 -0.00 0.01 0.00 -0.00 0.00 -0.02 0.00 0.00 19 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 20 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 21 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.02 -0.01 0.02 22 6 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.02 0.01 -0.02 23 6 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.01 0.00 0.01 24 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.02 -0.01 0.02 25 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.01 -0.02 26 6 0.01 -0.00 -0.01 0.00 -0.00 -0.00 0.10 -0.03 -0.09 27 6 -0.01 0.01 -0.01 -0.00 0.00 -0.00 -0.10 0.05 0.00 28 6 0.01 -0.01 0.03 -0.00 -0.00 0.01 0.03 -0.06 0.15 29 6 0.01 -0.00 -0.01 0.00 -0.00 -0.00 0.08 -0.02 -0.08 30 6 -0.00 0.01 -0.02 0.00 0.00 -0.00 -0.07 0.05 -0.02 31 6 -0.00 -0.00 0.02 -0.00 -0.00 0.00 -0.01 -0.03 0.11 32 1 -0.02 0.22 -0.26 -0.00 0.01 -0.01 -0.01 -0.06 0.06 33 1 -0.21 -0.39 0.27 -0.00 -0.01 0.01 0.08 0.07 -0.02 34 1 0.24 -0.10 -0.00 -0.02 0.00 -0.00 0.59 -0.27 -0.01 35 1 -0.04 -0.05 0.00 -0.05 -0.02 0.13 0.22 0.20 -0.17 36 1 0.01 -0.00 -0.00 0.01 -0.00 0.01 -0.01 0.01 -0.02 37 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.01 -0.06 38 1 0.02 -0.01 0.00 0.01 -0.01 0.00 0.06 -0.03 -0.01 39 1 -0.00 0.00 -0.02 -0.00 0.00 -0.01 -0.01 0.02 -0.08 40 1 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.05 -0.02 -0.01 41 1 0.00 0.01 -0.04 -0.01 0.00 -0.00 0.02 0.06 -0.23 42 1 -0.07 0.04 -0.01 -0.02 0.01 0.00 -0.33 0.21 -0.07 43 1 -0.03 0.01 0.03 -0.01 0.00 0.01 -0.05 0.06 -0.09 44 1 0.25 0.36 0.17 0.03 0.05 0.03 -0.03 -0.11 -0.14 45 1 -0.32 -0.16 -0.04 -0.00 0.01 0.00 0.09 0.09 0.06 46 1 -0.03 -0.04 -0.03 0.25 0.36 0.37 -0.03 -0.03 0.09 47 1 0.02 -0.05 -0.04 -0.20 0.40 0.37 0.01 -0.00 0.01 48 1 -0.00 -0.06 -0.02 0.02 0.52 0.13 -0.08 0.03 0.00 106 107 108 A A A Frequencies -- 1437.5928 1452.4057 1474.2025 Red. masses -- 3.0379 2.2310 1.9604 Frc consts -- 3.6991 2.7729 2.5102 IR Inten -- 28.5199 92.3597 116.3379 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 2 9 0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.00 -0.00 0.00 3 9 0.00 0.00 -0.01 -0.00 -0.00 0.01 -0.00 -0.00 0.01 4 8 0.00 -0.00 0.00 -0.03 -0.01 0.03 -0.04 -0.01 0.04 5 7 -0.00 -0.00 0.00 0.07 0.12 -0.07 -0.06 -0.12 0.08 6 7 -0.00 -0.00 -0.00 -0.03 -0.05 0.03 0.03 0.05 -0.03 7 7 0.00 0.00 0.00 -0.03 0.00 -0.02 0.03 0.00 0.02 8 7 -0.00 0.01 -0.04 -0.00 0.01 -0.02 -0.01 0.01 -0.02 9 7 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 10 6 0.00 0.00 -0.00 0.02 0.03 -0.02 -0.02 -0.04 0.02 11 6 -0.00 0.00 -0.00 -0.02 -0.07 0.07 0.01 0.07 -0.07 12 6 0.00 0.00 0.00 -0.07 -0.05 0.05 0.04 0.01 -0.04 13 6 -0.01 0.00 0.01 0.02 0.04 -0.09 0.02 0.05 -0.11 14 6 0.00 -0.00 -0.00 -0.00 -0.01 0.01 -0.00 -0.01 0.01 15 6 0.00 -0.00 -0.00 0.01 -0.00 -0.01 0.02 -0.01 -0.01 16 6 0.00 -0.00 0.01 -0.01 -0.00 0.01 0.00 -0.02 0.03 17 6 -0.04 0.02 -0.02 0.00 0.00 -0.01 0.02 -0.00 -0.01 18 6 0.03 -0.04 0.10 -0.01 -0.00 0.02 -0.02 0.00 0.01 19 6 -0.02 0.00 0.02 -0.00 0.00 0.00 -0.00 0.00 0.00 20 6 0.05 0.00 -0.11 0.01 -0.00 -0.01 0.01 -0.00 -0.00 21 6 -0.13 0.09 -0.12 -0.01 0.01 -0.01 -0.00 0.00 -0.00 22 6 0.09 -0.07 0.14 0.01 -0.00 0.01 0.00 -0.00 0.00 23 6 0.08 -0.02 -0.09 0.01 -0.00 -0.01 0.00 -0.00 -0.01 24 6 -0.12 0.08 -0.09 -0.01 0.01 -0.01 -0.01 0.00 -0.00 25 6 0.10 -0.07 0.12 0.01 -0.01 0.01 0.01 -0.01 0.01 26 6 0.03 -0.01 -0.03 -0.08 0.01 0.09 -0.05 0.00 0.06 27 6 -0.03 0.02 -0.00 0.05 -0.03 0.01 0.02 -0.02 0.02 28 6 0.00 -0.02 0.05 0.00 0.03 -0.10 0.01 0.02 -0.06 29 6 0.03 -0.01 -0.02 -0.06 0.02 0.04 -0.04 0.01 0.03 30 6 -0.02 0.01 -0.00 0.04 -0.02 0.00 0.02 -0.01 -0.01 31 6 -0.00 -0.01 0.03 0.01 0.02 -0.06 0.00 0.01 -0.03 32 1 0.00 0.00 0.00 -0.02 -0.11 0.10 0.02 0.10 -0.09 33 1 -0.00 -0.00 -0.00 0.17 0.10 0.01 -0.14 -0.07 -0.03 34 1 0.02 -0.01 0.00 0.55 -0.24 0.00 0.58 -0.26 -0.01 35 1 0.01 0.01 0.01 0.04 0.04 -0.01 0.07 0.07 -0.04 36 1 0.11 -0.05 0.06 0.02 -0.01 -0.00 -0.00 0.00 -0.02 37 1 0.04 -0.11 0.49 0.01 -0.01 0.05 -0.00 -0.00 0.01 38 1 -0.33 0.15 0.09 -0.02 0.01 0.01 -0.02 0.01 0.00 39 1 0.03 -0.10 0.47 0.00 -0.01 0.04 -0.01 0.00 0.00 40 1 -0.35 0.16 0.07 -0.04 0.02 0.01 -0.04 0.02 -0.00 41 1 -0.00 0.02 -0.05 0.03 -0.04 0.06 0.03 -0.03 0.01 42 1 -0.10 0.06 -0.02 0.20 -0.12 0.04 0.11 -0.07 0.03 43 1 -0.02 0.02 -0.02 0.03 -0.03 0.04 0.01 -0.02 0.02 44 1 -0.02 -0.03 -0.00 0.28 0.22 -0.39 -0.21 -0.20 0.23 45 1 -0.01 -0.01 -0.00 0.28 -0.20 0.03 0.02 0.49 0.11 46 1 0.01 0.01 0.01 -0.00 0.00 0.05 -0.01 0.01 0.14 47 1 -0.01 0.01 -0.00 -0.01 0.01 -0.00 -0.02 0.02 -0.08 48 1 -0.01 0.00 0.00 -0.04 0.03 0.00 -0.17 0.04 0.01 109 110 111 A A A Frequencies -- 1486.3266 1487.3471 1490.4275 Red. masses -- 1.3744 1.1103 1.0764 Frc consts -- 1.7889 1.4471 1.4089 IR Inten -- 12.2045 4.0950 33.5055 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 2 9 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 3 9 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 4 8 0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.00 0.01 5 7 -0.05 -0.07 0.06 -0.01 -0.01 0.01 -0.00 -0.01 0.00 6 7 0.04 0.05 -0.02 0.01 0.01 -0.00 0.00 0.00 -0.00 7 7 0.03 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 7 0.01 -0.01 0.01 -0.02 0.01 -0.01 -0.01 0.01 -0.01 9 7 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 10 6 -0.03 -0.05 0.03 -0.01 -0.01 0.01 -0.00 -0.00 0.00 11 6 -0.01 0.04 -0.04 -0.00 0.00 -0.00 0.00 0.00 -0.00 12 6 -0.05 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 -0.00 13 6 -0.00 0.00 0.02 0.00 -0.00 0.01 0.00 0.01 -0.02 14 6 -0.00 0.00 -0.00 -0.00 -0.01 0.02 -0.03 -0.01 0.01 15 6 -0.00 0.01 -0.01 0.01 -0.02 0.04 -0.05 -0.01 0.01 16 6 -0.01 0.01 -0.01 0.03 -0.02 0.02 0.02 -0.01 0.02 17 6 -0.01 0.00 0.00 0.02 -0.01 0.00 0.02 -0.00 -0.00 18 6 0.01 -0.00 -0.00 -0.03 0.01 -0.01 -0.02 0.01 0.00 19 6 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 20 6 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 21 6 0.00 0.00 -0.00 0.00 -0.00 0.01 -0.00 -0.00 0.00 22 6 -0.00 0.00 0.00 0.01 -0.00 -0.00 0.00 -0.00 -0.00 23 6 0.00 -0.00 0.00 -0.01 0.00 -0.01 -0.00 0.00 -0.01 24 6 0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.00 0.00 0.00 25 6 -0.01 0.00 -0.00 0.01 -0.01 0.00 0.01 -0.00 0.00 26 6 0.00 0.00 -0.02 -0.00 0.01 -0.01 -0.00 -0.00 0.01 27 6 -0.01 0.00 0.01 -0.00 0.00 0.00 0.00 -0.00 0.00 28 6 0.01 -0.01 0.01 0.01 -0.00 0.00 0.00 0.00 -0.00 29 6 0.01 0.00 -0.01 0.00 0.00 -0.01 -0.00 0.00 0.00 30 6 -0.02 0.00 0.02 -0.01 0.00 0.01 0.00 -0.00 -0.00 31 6 0.01 -0.01 0.01 0.01 -0.00 0.00 0.00 0.00 -0.00 32 1 0.02 0.11 -0.11 0.00 0.02 -0.02 0.00 0.00 -0.00 33 1 -0.08 -0.03 -0.03 -0.01 -0.00 -0.00 -0.01 -0.00 -0.00 34 1 -0.06 0.04 0.01 -0.06 0.02 -0.00 0.09 -0.04 0.00 35 1 -0.01 0.00 0.02 0.04 -0.02 -0.13 0.05 0.08 -0.04 36 1 0.01 -0.01 0.01 -0.03 0.02 -0.03 -0.02 0.01 -0.02 37 1 0.00 -0.00 0.01 -0.01 0.01 -0.03 -0.01 0.01 -0.01 38 1 0.01 -0.01 0.00 -0.04 0.02 -0.01 -0.02 0.01 -0.00 39 1 0.01 -0.00 0.01 -0.02 0.01 -0.03 -0.01 0.01 -0.01 40 1 0.02 -0.01 0.00 -0.04 0.02 -0.01 -0.03 0.01 -0.00 41 1 0.02 0.00 -0.04 0.01 0.00 -0.02 0.00 -0.00 -0.00 42 1 0.00 0.00 -0.02 0.01 -0.00 -0.01 0.01 -0.00 0.00 43 1 0.03 0.00 -0.05 0.02 0.00 -0.03 0.00 -0.00 0.00 44 1 0.24 0.16 -0.54 0.05 0.04 -0.10 -0.02 -0.03 0.02 45 1 0.70 -0.12 0.05 0.11 -0.05 0.00 -0.01 0.05 0.01 46 1 -0.07 -0.08 0.01 0.35 0.39 -0.15 0.13 0.07 -0.54 47 1 0.07 -0.08 0.10 -0.35 0.40 -0.40 -0.03 0.14 0.42 48 1 0.07 0.07 0.01 -0.20 -0.38 -0.08 0.66 -0.11 -0.03 112 113 114 A A A Frequencies -- 1497.9627 1505.2884 1530.4889 Red. masses -- 3.1267 2.9615 6.3315 Frc consts -- 4.1337 3.9536 8.7380 IR Inten -- 5.1899 288.3281 45.2527 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.00 2 9 -0.00 0.00 0.00 -0.03 0.01 0.01 0.00 -0.00 -0.00 3 9 -0.00 0.00 0.00 -0.02 0.01 0.01 -0.00 0.00 -0.00 4 8 -0.01 -0.00 0.01 -0.00 -0.00 0.01 0.00 -0.00 -0.00 5 7 -0.00 -0.01 0.01 0.00 0.01 -0.01 0.01 0.01 -0.00 6 7 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 -0.00 7 7 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 0.01 -0.00 8 7 0.05 -0.04 0.05 -0.00 0.00 -0.00 -0.25 0.14 -0.18 9 7 -0.01 0.01 -0.01 0.00 -0.00 0.00 -0.01 0.01 -0.01 10 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.01 0.01 11 6 0.00 0.01 -0.00 0.00 -0.01 0.01 -0.01 -0.01 0.00 12 6 0.01 -0.00 -0.00 0.01 0.00 -0.01 -0.00 0.00 0.00 13 6 0.00 0.01 -0.03 0.03 -0.02 0.02 0.01 -0.00 0.02 14 6 0.00 -0.02 0.05 -0.00 0.00 -0.01 -0.03 0.04 -0.07 15 6 -0.00 -0.00 0.03 -0.00 -0.00 -0.00 -0.00 -0.01 -0.02 16 6 -0.09 0.08 -0.14 -0.00 0.00 0.01 0.28 -0.21 0.32 17 6 -0.18 0.05 0.01 0.00 -0.00 -0.00 -0.15 0.04 0.01 18 6 0.24 -0.09 0.03 -0.00 0.00 0.00 0.17 -0.04 -0.05 19 6 0.00 0.00 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.01 20 6 -0.01 -0.00 0.01 0.00 0.00 -0.00 0.05 -0.03 0.01 21 6 0.01 0.01 -0.07 -0.00 -0.00 0.00 0.01 -0.01 0.01 22 6 -0.06 0.03 0.01 0.00 -0.00 0.00 -0.02 0.02 -0.03 23 6 0.04 -0.03 0.08 -0.00 0.00 -0.00 -0.01 -0.02 0.13 24 6 0.04 -0.00 -0.08 -0.00 0.00 0.00 0.02 0.01 -0.13 25 6 -0.12 0.06 -0.01 0.00 -0.00 0.00 -0.11 0.05 0.02 26 6 -0.01 0.00 0.01 -0.09 0.09 -0.12 -0.00 -0.00 -0.00 27 6 -0.00 -0.00 0.01 -0.06 -0.01 0.14 0.00 0.00 -0.00 28 6 0.00 0.00 -0.01 0.13 -0.05 -0.05 0.00 -0.00 0.00 29 6 -0.00 0.00 0.00 -0.06 0.06 -0.08 -0.00 0.00 -0.00 30 6 -0.00 -0.00 0.00 -0.10 -0.01 0.19 0.00 -0.00 0.00 31 6 0.01 -0.00 -0.00 0.16 -0.08 -0.04 -0.00 0.00 0.00 32 1 0.00 0.00 -0.00 -0.00 -0.01 0.01 0.00 0.03 -0.02 33 1 -0.01 -0.00 -0.00 0.01 0.00 0.00 0.02 0.02 -0.01 34 1 0.14 -0.07 0.00 0.06 -0.02 0.01 -0.08 0.05 -0.00 35 1 0.00 -0.00 0.09 -0.05 -0.04 0.05 0.08 0.06 -0.38 36 1 0.17 -0.13 0.22 -0.00 0.00 -0.00 -0.00 -0.04 0.11 37 1 0.10 -0.09 0.20 -0.00 0.00 -0.00 0.02 -0.02 0.03 38 1 0.29 -0.15 0.07 -0.00 0.00 -0.00 0.18 -0.09 -0.01 39 1 0.15 -0.12 0.24 -0.00 0.00 -0.00 0.15 -0.12 0.26 40 1 0.35 -0.18 0.06 -0.00 0.00 -0.00 0.29 -0.16 0.09 41 1 0.01 -0.00 -0.01 0.27 -0.01 -0.41 -0.00 -0.00 0.00 42 1 0.01 -0.01 0.00 0.33 -0.15 -0.12 0.00 0.00 -0.00 43 1 0.01 -0.00 -0.01 0.32 -0.00 -0.53 0.00 -0.00 0.00 44 1 -0.04 -0.03 0.05 -0.03 0.01 0.13 0.02 0.01 -0.04 45 1 -0.03 0.09 0.02 -0.15 -0.00 -0.02 0.01 -0.08 -0.02 46 1 0.17 0.17 -0.22 -0.03 -0.03 0.02 -0.07 -0.05 0.15 47 1 -0.15 0.19 -0.10 0.03 -0.03 0.05 0.06 -0.08 0.09 48 1 0.06 -0.25 -0.05 0.03 0.05 0.01 -0.02 0.20 0.04 115 116 117 A A A Frequencies -- 1539.0575 1552.0211 1590.8116 Red. masses -- 3.6156 3.4033 6.7209 Frc consts -- 5.0459 4.8300 10.0210 IR Inten -- 108.6866 25.5190 0.5454 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 2 9 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 3 9 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 4 8 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 5 7 -0.12 -0.07 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 6 7 -0.04 -0.10 0.07 0.00 0.00 -0.00 0.00 -0.00 0.00 7 7 -0.13 -0.11 0.03 0.00 0.00 0.00 -0.00 -0.00 -0.00 8 7 -0.01 0.00 -0.01 -0.02 0.01 -0.01 -0.07 0.03 -0.03 9 7 -0.00 0.00 -0.00 0.02 -0.01 0.02 0.00 -0.00 -0.00 10 6 0.11 0.20 -0.13 -0.00 -0.00 0.00 0.00 0.00 -0.00 11 6 0.23 0.18 -0.03 -0.00 -0.00 -0.00 0.00 0.00 0.00 12 6 0.01 0.00 0.01 0.00 -0.00 0.00 -0.00 0.00 0.00 13 6 0.01 0.00 0.00 -0.00 0.00 -0.01 0.00 -0.00 0.00 14 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 0.01 -0.01 15 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 16 6 0.01 -0.01 0.01 0.00 0.00 -0.01 0.06 -0.04 0.05 17 6 -0.00 0.00 0.00 -0.14 0.04 0.01 -0.08 0.02 0.02 18 6 0.01 -0.00 -0.00 0.22 -0.09 0.06 0.15 -0.04 -0.05 19 6 0.00 0.00 -0.00 0.01 -0.00 -0.00 -0.02 0.00 0.02 20 6 0.00 -0.00 -0.00 -0.13 0.09 -0.14 -0.25 0.07 0.27 21 6 0.00 -0.00 0.00 -0.00 -0.02 0.14 0.08 0.00 -0.21 22 6 -0.00 0.00 -0.00 0.15 -0.07 -0.03 -0.21 0.08 0.09 23 6 -0.00 -0.00 0.00 -0.13 0.07 -0.05 0.19 -0.05 -0.25 24 6 0.00 0.00 -0.00 0.03 -0.04 0.11 -0.06 -0.02 0.23 25 6 -0.00 0.00 0.00 0.07 -0.03 -0.02 0.21 -0.08 -0.11 26 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 27 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 28 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 29 6 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 30 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 31 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 32 1 -0.07 -0.42 0.38 0.00 0.00 -0.00 -0.00 -0.00 0.00 33 1 -0.36 -0.44 0.20 0.00 0.00 -0.00 -0.00 -0.00 0.00 34 1 -0.00 0.00 -0.00 0.04 -0.02 0.00 -0.00 0.00 -0.00 35 1 -0.00 -0.01 -0.02 0.01 0.01 -0.01 0.02 0.01 -0.08 36 1 -0.00 -0.00 0.00 0.12 -0.09 0.16 -0.03 -0.02 0.07 37 1 -0.00 0.00 -0.00 -0.21 0.17 -0.45 0.22 -0.14 0.17 38 1 0.00 -0.00 -0.00 -0.38 0.21 -0.12 0.27 -0.17 0.18 39 1 0.00 -0.00 0.01 -0.11 0.12 -0.35 -0.21 0.15 -0.23 40 1 0.01 -0.00 0.00 -0.28 0.16 -0.09 -0.24 0.16 -0.20 41 1 0.00 -0.00 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 42 1 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 43 1 0.00 -0.00 -0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 44 1 0.16 0.14 -0.11 -0.00 -0.00 0.00 0.00 0.00 -0.01 45 1 0.17 -0.02 0.02 -0.00 0.01 0.00 0.00 -0.01 -0.00 46 1 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 47 1 -0.00 0.00 0.01 -0.00 0.00 0.00 0.00 -0.00 0.01 48 1 0.00 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.02 0.00 118 119 120 A A A Frequencies -- 1621.7086 1641.9972 1659.6722 Red. masses -- 6.9756 5.6638 8.1603 Frc consts -- 10.8088 8.9971 13.2434 IR Inten -- 14.8126 169.9040 1.9344 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 2 9 -0.01 0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.01 3 9 0.02 -0.01 -0.01 0.00 -0.00 -0.00 0.00 -0.01 0.01 4 8 -0.01 -0.00 0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 5 7 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 6 7 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 7 7 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 8 7 -0.00 0.00 -0.00 0.01 -0.01 0.01 -0.00 0.00 -0.00 9 7 0.00 -0.00 0.00 -0.01 0.01 -0.01 0.00 -0.00 0.00 10 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 11 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 12 6 -0.00 -0.00 -0.01 0.00 -0.00 0.00 -0.00 0.01 0.00 13 6 0.04 -0.01 -0.02 -0.00 -0.00 -0.00 0.00 -0.01 0.03 14 6 0.00 0.00 -0.01 0.00 -0.00 0.00 -0.01 -0.00 0.00 15 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 16 6 -0.00 -0.00 0.00 -0.02 0.01 -0.02 0.00 -0.00 0.00 17 6 -0.00 0.00 -0.00 0.01 -0.00 -0.00 -0.00 0.00 0.00 18 6 0.00 -0.00 -0.00 0.01 -0.01 0.03 0.00 0.00 -0.00 19 6 -0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 -0.00 0.00 20 6 -0.00 0.00 0.00 -0.13 0.09 -0.13 0.00 -0.00 0.00 21 6 0.00 0.00 -0.00 0.15 -0.12 0.24 -0.00 0.00 -0.00 22 6 -0.00 0.00 0.00 -0.23 0.13 -0.12 0.00 -0.00 0.00 23 6 0.00 -0.00 -0.00 0.11 -0.08 0.12 -0.00 0.00 -0.00 24 6 -0.00 -0.00 0.00 -0.14 0.11 -0.23 0.00 -0.00 0.00 25 6 0.00 -0.00 -0.00 0.23 -0.13 0.12 -0.00 0.00 -0.00 26 6 -0.29 0.15 0.05 0.00 0.00 -0.00 -0.03 0.10 -0.23 27 6 0.20 -0.06 -0.16 -0.00 -0.00 0.00 -0.09 -0.06 0.33 28 6 -0.23 0.13 -0.00 -0.00 0.00 -0.00 -0.08 0.16 -0.34 29 6 0.37 -0.20 -0.03 0.00 -0.00 0.00 0.06 -0.09 0.16 30 6 -0.22 0.08 0.13 0.00 0.00 -0.00 0.08 0.06 -0.32 31 6 0.17 -0.11 0.03 0.00 -0.00 0.00 0.06 -0.16 0.36 32 1 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 33 1 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 34 1 0.10 -0.04 0.02 -0.01 0.00 -0.00 -0.02 0.01 0.00 35 1 -0.03 -0.03 0.02 -0.00 -0.00 0.02 0.01 0.01 -0.02 36 1 0.00 -0.00 0.00 0.01 -0.00 0.00 -0.00 -0.00 -0.00 37 1 0.00 -0.00 0.00 -0.04 0.09 -0.39 0.00 -0.00 0.00 38 1 0.00 -0.00 0.00 0.33 -0.16 -0.04 -0.00 0.00 0.00 39 1 -0.00 0.00 -0.00 0.03 -0.09 0.37 -0.00 0.00 -0.00 40 1 -0.00 0.00 -0.00 -0.33 0.15 0.05 0.00 -0.00 -0.00 41 1 -0.07 -0.07 0.31 0.00 0.00 -0.00 0.27 -0.07 -0.24 42 1 -0.45 0.25 0.00 -0.00 0.00 0.00 -0.13 0.01 0.20 43 1 -0.02 0.09 -0.24 -0.00 0.00 0.00 -0.28 0.07 0.26 44 1 -0.00 0.02 0.04 -0.00 -0.00 0.00 -0.00 -0.00 -0.03 45 1 -0.02 0.02 -0.00 -0.00 -0.00 -0.00 0.01 -0.05 -0.01 46 1 -0.00 -0.00 0.01 0.00 0.00 -0.01 -0.00 -0.00 -0.00 47 1 0.00 -0.00 0.01 -0.00 0.00 0.00 0.00 0.00 0.01 48 1 0.00 0.02 0.00 0.00 -0.01 -0.00 0.01 0.00 0.00 121 122 123 A A A Frequencies -- 2314.8665 3045.3749 3092.3721 Red. masses -- 12.6811 1.0342 1.0841 Frc consts -- 40.0368 5.6510 6.1078 IR Inten -- 337.7246 29.4638 0.5934 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 2 9 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 3 9 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 4 8 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 5 7 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 6 7 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 7 7 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 8 7 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 9 7 -0.39 0.26 -0.35 -0.00 0.00 -0.00 -0.00 0.00 -0.00 10 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 11 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 12 6 0.00 0.00 0.00 -0.00 0.00 -0.00 0.01 -0.01 -0.01 13 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 14 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.06 0.05 -0.02 15 6 -0.00 -0.00 0.00 -0.01 -0.04 -0.03 0.02 -0.01 0.01 16 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 17 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 18 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 19 6 0.54 -0.35 0.48 0.00 -0.00 0.00 0.00 -0.00 0.00 20 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 21 6 0.01 -0.00 0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 22 6 -0.01 0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 23 6 -0.08 0.05 -0.07 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 24 6 -0.01 0.01 -0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 25 6 0.01 -0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 26 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 27 6 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 28 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 29 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 30 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 31 6 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 32 1 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 33 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 34 1 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 35 1 -0.00 0.00 -0.00 0.01 -0.01 0.00 0.73 -0.55 0.20 36 1 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 37 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 38 1 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 39 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 40 1 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 41 1 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 42 1 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 43 1 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 44 1 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.14 0.10 -0.05 45 1 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.04 0.13 46 1 0.00 -0.00 0.00 -0.44 0.32 -0.09 -0.16 0.12 -0.03 47 1 -0.00 -0.00 -0.00 0.51 0.31 -0.12 -0.11 -0.07 0.03 48 1 -0.00 0.00 -0.00 0.00 -0.17 0.54 0.01 0.02 -0.07 124 125 126 A A A Frequencies -- 3099.3210 3113.1664 3124.5169 Red. masses -- 1.0602 1.1023 1.1024 Frc consts -- 6.0003 6.2945 6.3411 IR Inten -- 14.1618 35.7925 25.3920 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 2 9 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 3 9 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 4 8 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 5 7 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 6 7 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 7 7 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 8 7 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 9 7 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 10 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 11 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 12 6 0.05 -0.02 -0.04 -0.00 0.00 0.00 -0.00 -0.00 0.00 13 6 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 14 6 0.01 -0.01 0.00 -0.01 0.00 -0.00 -0.02 0.01 -0.00 15 6 -0.01 0.00 -0.00 -0.06 -0.03 0.06 -0.06 0.04 -0.05 16 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 17 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 18 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 19 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 20 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 21 6 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 22 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 23 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 24 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 25 6 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 26 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 27 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 28 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 29 6 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 30 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 31 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 32 1 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 33 1 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 34 1 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 35 1 -0.15 0.12 -0.04 0.09 -0.07 0.02 0.19 -0.15 0.05 36 1 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 37 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 38 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 39 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 40 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 41 1 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 42 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 43 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 44 1 -0.54 0.40 -0.18 0.01 -0.01 0.00 0.00 -0.00 0.00 45 1 -0.06 -0.21 0.64 0.00 0.00 -0.02 0.00 0.01 -0.03 46 1 0.05 -0.04 0.01 0.17 -0.14 0.05 0.61 -0.46 0.11 47 1 0.04 0.02 -0.01 0.63 0.39 -0.14 0.14 0.10 -0.05 48 1 -0.00 -0.00 0.02 -0.02 0.17 -0.58 -0.01 -0.16 0.53 127 128 129 A A A Frequencies -- 3152.1336 3191.4156 3195.3103 Red. masses -- 1.1073 1.0885 1.0903 Frc consts -- 6.4820 6.5321 6.5585 IR Inten -- 3.1666 6.2707 2.6236 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 2 9 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 3 9 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 4 8 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 5 7 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 6 7 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 7 7 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 8 7 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 9 7 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 10 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 11 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 12 6 -0.04 0.05 -0.07 -0.00 0.00 -0.00 0.00 -0.00 0.00 13 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 14 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 15 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 16 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 17 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 18 6 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 19 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 20 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 21 6 0.00 -0.00 -0.00 -0.06 0.02 0.03 0.01 -0.00 -0.00 22 6 0.00 -0.00 -0.00 0.01 0.00 -0.05 -0.00 -0.00 0.01 23 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 24 6 -0.00 0.00 0.00 -0.01 0.00 0.00 -0.07 0.03 0.03 25 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.01 0.00 -0.03 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 27 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 28 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 29 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 30 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 31 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 32 1 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 33 1 -0.01 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 34 1 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 35 1 0.02 -0.02 0.01 -0.00 0.00 0.00 -0.00 0.00 -0.00 36 1 0.00 0.00 -0.00 -0.02 -0.01 0.03 0.00 0.00 -0.00 37 1 -0.00 0.00 0.00 0.66 -0.27 -0.31 -0.07 0.03 0.03 38 1 -0.00 -0.00 0.00 -0.12 -0.05 0.60 0.02 0.01 -0.09 39 1 0.00 -0.00 -0.00 0.10 -0.04 -0.04 0.79 -0.32 -0.35 40 1 0.00 -0.00 0.00 -0.01 -0.00 0.04 -0.07 -0.03 0.34 41 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 42 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 43 1 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 44 1 0.53 -0.39 0.17 0.00 -0.00 0.00 -0.00 0.00 -0.00 45 1 -0.08 -0.21 0.69 -0.00 -0.00 0.00 0.00 0.00 -0.00 46 1 0.01 -0.01 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 47 1 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 48 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 130 131 132 A A A Frequencies -- 3201.8298 3205.6040 3213.5873 Red. masses -- 1.0897 1.0955 1.0964 Frc consts -- 6.5818 6.6324 6.6713 IR Inten -- 2.1119 6.8889 0.0998 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 2 9 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 3 9 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 4 8 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 5 7 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 6 7 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 7 7 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 8 7 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 9 7 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 11 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 12 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 13 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 14 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 15 6 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 16 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 17 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 18 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 19 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 20 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 21 6 -0.00 0.00 0.00 0.05 -0.02 -0.02 -0.00 0.00 -0.00 22 6 -0.00 -0.00 0.00 0.01 0.01 -0.07 0.00 -0.00 0.00 23 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 24 6 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 25 6 0.00 0.00 -0.00 0.00 0.00 -0.01 -0.00 -0.00 0.00 26 6 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 27 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 28 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 29 6 0.00 0.02 -0.05 0.00 0.00 -0.00 0.01 0.02 -0.07 30 6 0.05 -0.04 0.03 0.00 -0.00 0.00 -0.04 0.03 -0.02 31 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 32 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 33 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 34 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 35 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 36 1 -0.00 -0.00 0.00 0.02 0.01 -0.03 0.00 0.00 -0.00 37 1 0.00 -0.00 -0.00 -0.52 0.22 0.24 0.00 -0.00 -0.00 38 1 0.00 0.00 -0.00 -0.15 -0.07 0.76 0.00 0.00 -0.00 39 1 0.00 -0.00 -0.00 -0.01 0.00 0.00 0.00 -0.00 -0.00 40 1 -0.00 -0.00 0.00 -0.02 -0.01 0.08 0.00 0.00 -0.00 41 1 -0.02 0.02 -0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 42 1 -0.06 -0.16 0.58 -0.00 -0.00 0.00 -0.09 -0.21 0.76 43 1 -0.57 0.43 -0.33 -0.00 0.00 -0.00 0.44 -0.33 0.25 44 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 45 1 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 46 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 47 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 48 1 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 133 134 135 A A A Frequencies -- 3214.7512 3230.2202 3246.2206 Red. masses -- 1.0936 1.0911 1.0972 Frc consts -- 6.6588 6.7078 6.8120 IR Inten -- 1.4754 11.3712 3.6633 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 2 9 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 3 9 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 4 8 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 5 7 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 6 7 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 7 7 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 8 7 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 9 7 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 10 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.08 -0.01 -0.04 11 6 0.00 0.00 0.00 0.00 -0.00 0.00 -0.01 0.01 -0.01 12 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 13 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 14 6 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 15 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 16 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 17 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 18 6 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 19 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 20 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 21 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 22 6 -0.00 -0.00 0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 23 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 24 6 0.03 -0.01 -0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 25 6 0.02 0.01 -0.08 -0.00 -0.00 0.00 -0.00 -0.00 0.00 26 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 27 6 -0.00 0.00 -0.00 -0.06 0.05 -0.04 -0.00 0.00 0.00 28 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 29 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 30 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 31 6 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 32 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.86 0.12 0.46 33 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.10 -0.05 0.11 34 1 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 35 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 36 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 37 1 0.04 -0.02 -0.02 -0.00 0.00 0.00 -0.00 0.00 0.00 38 1 0.01 0.01 -0.06 -0.00 -0.00 0.00 -0.00 -0.00 0.00 39 1 -0.30 0.12 0.13 0.00 -0.00 -0.00 0.00 -0.00 -0.00 40 1 -0.18 -0.08 0.91 0.00 0.00 -0.00 0.00 0.00 -0.00 41 1 0.00 -0.00 0.00 0.71 -0.55 0.42 0.00 -0.00 0.00 42 1 -0.00 -0.00 0.00 -0.00 -0.00 0.02 -0.00 -0.00 0.00 43 1 0.00 -0.00 0.00 -0.02 0.01 -0.01 -0.00 0.00 -0.00 44 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 45 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 46 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 47 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 48 1 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 136 137 138 A A A Frequencies -- 3259.2443 3259.4020 3556.8767 Red. masses -- 1.0953 1.1006 1.0678 Frc consts -- 6.8553 6.8887 7.9593 IR Inten -- 7.0716 1.7097 837.8854 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 2 9 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 3 9 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 4 8 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 0.03 -0.05 5 7 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 6 7 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 7 7 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 8 7 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 9 7 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 10 6 -0.00 -0.00 -0.00 0.01 0.00 0.01 0.00 -0.00 0.00 11 6 0.00 -0.00 0.00 -0.05 0.03 -0.07 0.00 0.00 -0.00 12 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 13 6 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 14 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 15 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 16 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 17 6 0.05 0.01 -0.07 0.00 0.00 -0.00 -0.00 0.00 0.00 18 6 -0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 19 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 20 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 21 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 22 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 23 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 24 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 25 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 26 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 27 6 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 28 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 29 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 30 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 31 6 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 32 1 0.00 0.00 0.00 -0.14 -0.02 -0.07 -0.00 -0.00 -0.00 33 1 -0.01 0.00 -0.01 0.60 -0.32 0.71 0.00 0.00 0.00 34 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.15 -0.49 0.85 35 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 36 1 -0.50 -0.16 0.85 -0.01 -0.00 0.01 -0.00 0.00 0.00 37 1 -0.05 0.02 0.02 -0.00 0.00 0.00 -0.00 0.00 0.00 38 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 39 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 40 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 41 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 42 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 43 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 44 1 -0.00 -0.00 0.00 0.01 -0.01 0.00 0.00 -0.00 -0.00 45 1 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 46 1 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 47 1 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 16 and mass 31.97207 Atom 2 has atomic number 9 and mass 18.99840 Atom 3 has atomic number 9 and mass 18.99840 Atom 4 has atomic number 8 and mass 15.99491 Atom 5 has atomic number 7 and mass 14.00307 Atom 6 has atomic number 7 and mass 14.00307 Atom 7 has atomic number 7 and mass 14.00307 Atom 8 has atomic number 7 and mass 14.00307 Atom 9 has atomic number 7 and mass 14.00307 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 6 and mass 12.00000 Atom 23 has atomic number 6 and mass 12.00000 Atom 24 has atomic number 6 and mass 12.00000 Atom 25 has atomic number 6 and mass 12.00000 Atom 26 has atomic number 6 and mass 12.00000 Atom 27 has atomic number 6 and mass 12.00000 Atom 28 has atomic number 6 and mass 12.00000 Atom 29 has atomic number 6 and mass 12.00000 Atom 30 has atomic number 6 and mass 12.00000 Atom 31 has atomic number 6 and mass 12.00000 Atom 32 has atomic number 1 and mass 1.00783 Atom 33 has atomic number 1 and mass 1.00783 Atom 34 has atomic number 1 and mass 1.00783 Atom 35 has atomic number 1 and mass 1.00783 Atom 36 has atomic number 1 and mass 1.00783 Atom 37 has atomic number 1 and mass 1.00783 Atom 38 has atomic number 1 and mass 1.00783 Atom 39 has atomic number 1 and mass 1.00783 Atom 40 has atomic number 1 and mass 1.00783 Atom 41 has atomic number 1 and mass 1.00783 Atom 42 has atomic number 1 and mass 1.00783 Atom 43 has atomic number 1 and mass 1.00783 Atom 44 has atomic number 1 and mass 1.00783 Atom 45 has atomic number 1 and mass 1.00783 Atom 46 has atomic number 1 and mass 1.00783 Atom 47 has atomic number 1 and mass 1.00783 Atom 48 has atomic number 1 and mass 1.00783 Molecular mass: 437.11219 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 7997.32292******************** X 0.07591 0.96954 -0.23288 Y -0.52038 0.23775 0.82017 Z 0.85055 0.05893 0.52257 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.01083 0.00339 0.00311 Rotational constants (GHZ): 0.22567 0.07055 0.06483 Zero-point vibrational energy 933802.2 (Joules/Mol) 223.18407 (Kcal/Mol) Warning -- explicit consideration of 42 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 18.96 32.80 36.54 47.41 49.03 (Kelvin) 68.95 85.70 96.18 112.31 127.25 155.07 205.22 214.00 225.76 243.83 265.97 293.99 313.50 325.13 361.68 392.90 405.65 408.97 418.09 453.74 487.60 542.57 557.52 566.34 580.14 586.20 632.33 667.12 677.02 693.29 771.01 777.50 818.28 821.49 828.92 837.95 869.96 899.53 916.11 933.45 950.31 958.20 992.16 1006.13 1020.19 1059.68 1061.10 1085.90 1099.34 1112.55 1120.37 1130.67 1197.22 1218.09 1224.04 1245.83 1247.34 1258.56 1286.22 1307.79 1326.51 1342.75 1379.49 1399.07 1404.16 1414.36 1435.60 1445.59 1463.06 1482.78 1486.96 1519.85 1544.57 1577.74 1598.91 1615.77 1641.91 1644.70 1672.04 1682.40 1701.30 1725.26 1744.40 1756.11 1773.46 1779.25 1805.02 1817.56 1869.12 1880.97 1901.75 1907.97 1913.31 1927.13 1940.25 1980.50 1988.16 2001.97 2023.48 2054.49 2068.38 2089.69 2121.05 2138.49 2139.96 2144.39 2155.23 2165.77 2202.03 2214.36 2233.01 2288.82 2333.28 2362.47 2387.90 3330.58 4381.62 4449.23 4459.23 4479.15 4495.48 4535.22 4591.74 4597.34 4606.72 4612.15 4623.64 4625.31 4647.57 4670.59 4689.33 4689.55 5117.55 Zero-point correction= 0.355666 (Hartree/Particle) Thermal correction to Energy= 0.382330 Thermal correction to Enthalpy= 0.383274 Thermal correction to Gibbs Free Energy= 0.295084 Sum of electronic and zero-point Energies= -1795.471560 Sum of electronic and thermal Energies= -1795.444897 Sum of electronic and thermal Enthalpies= -1795.443952 Sum of electronic and thermal Free Energies= -1795.532142 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 239.916 102.170 185.612 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 44.115 Rotational 0.889 2.981 36.986 Vibrational 238.138 96.208 104.511 Vibration 1 0.593 1.987 7.463 Vibration 2 0.593 1.985 6.374 Vibration 3 0.593 1.985 6.160 Vibration 4 0.594 1.983 5.643 Vibration 5 0.594 1.983 5.577 Vibration 6 0.595 1.978 4.901 Vibration 7 0.597 1.974 4.472 Vibration 8 0.598 1.970 4.244 Vibration 9 0.599 1.964 3.939 Vibration 10 0.601 1.957 3.694 Vibration 11 0.606 1.943 3.309 Vibration 12 0.616 1.911 2.768 Vibration 13 0.618 1.904 2.688 Vibration 14 0.621 1.895 2.587 Vibration 15 0.625 1.880 2.441 Vibration 16 0.631 1.861 2.279 Vibration 17 0.640 1.834 2.094 Vibration 18 0.646 1.814 1.977 Vibration 19 0.650 1.801 1.911 Vibration 20 0.663 1.760 1.721 Vibration 21 0.676 1.723 1.577 Vibration 22 0.681 1.707 1.522 Vibration 23 0.683 1.703 1.508 Vibration 24 0.687 1.691 1.471 Vibration 25 0.703 1.644 1.334 Vibration 26 0.719 1.598 1.217 Vibration 27 0.748 1.519 1.051 Vibration 28 0.756 1.497 1.010 Vibration 29 0.761 1.484 0.986 Vibration 30 0.769 1.463 0.951 Vibration 31 0.772 1.454 0.936 Vibration 32 0.800 1.384 0.828 Vibration 33 0.821 1.331 0.755 Vibration 34 0.828 1.315 0.736 Vibration 35 0.838 1.290 0.705 Vibration 36 0.891 1.171 0.574 Vibration 37 0.895 1.161 0.564 Vibration 38 0.925 1.099 0.507 Vibration 39 0.927 1.094 0.502 Vibration 40 0.933 1.083 0.493 Vibration 41 0.939 1.069 0.481 Vibration 42 0.963 1.022 0.442 Q Log10(Q) Ln(Q) Total Bot 0.186535-135 -135.729239 -312.528122 Total V=0 0.734228D+28 27.865831 64.163447 Vib (Bot) 0.192237-151 -151.716163 -349.339376 Vib (Bot) 1 0.157262D+02 1.196624 2.755329 Vib (Bot) 2 0.908536D+01 0.958342 2.206665 Vib (Bot) 3 0.815442D+01 0.911393 2.098560 Vib (Bot) 4 0.628254D+01 0.798135 1.837774 Vib (Bot) 5 0.607389D+01 0.783467 1.804000 Vib (Bot) 6 0.431422D+01 0.634902 1.461917 Vib (Bot) 7 0.346723D+01 0.539983 1.243356 Vib (Bot) 8 0.308637D+01 0.489448 1.126995 Vib (Bot) 9 0.263896D+01 0.421433 0.970385 Vib (Bot) 10 0.232531D+01 0.366481 0.843853 Vib (Bot) 11 0.190122D+01 0.279033 0.642498 Vib (Bot) 12 0.142452D+01 0.153669 0.353837 Vib (Bot) 13 0.136373D+01 0.134728 0.310223 Vib (Bot) 14 0.128960D+01 0.110456 0.254334 Vib (Bot) 15 0.118936D+01 0.075315 0.173419 Vib (Bot) 16 0.108466D+01 0.035295 0.081269 Vib (Bot) 17 0.974193D+00 -0.011355 -0.026146 Vib (Bot) 18 0.908604D+00 -0.041625 -0.095846 Vib (Bot) 19 0.873102D+00 -0.058935 -0.135703 Vib (Bot) 20 0.775883D+00 -0.110204 -0.253754 Vib (Bot) 21 0.706594D+00 -0.150830 -0.347299 Vib (Bot) 22 0.681212D+00 -0.166718 -0.383881 Vib (Bot) 23 0.674854D+00 -0.170790 -0.393259 Vib (Bot) 24 0.657884D+00 -0.181851 -0.418727 Vib (Bot) 25 0.597720D+00 -0.223502 -0.514633 Vib (Bot) 26 0.548286D+00 -0.260993 -0.600958 Vib (Bot) 27 0.480427D+00 -0.318373 -0.733081 Vib (Bot) 28 0.464144D+00 -0.333348 -0.767561 Vib (Bot) 29 0.454905D+00 -0.342079 -0.787667 Vib (Bot) 30 0.440993D+00 -0.355568 -0.818725 Vib (Bot) 31 0.435073D+00 -0.361438 -0.832242 Vib (Bot) 32 0.393506D+00 -0.405048 -0.932658 Vib (Bot) 33 0.365714D+00 -0.436859 -1.005904 Vib (Bot) 34 0.358293D+00 -0.445762 -1.026404 Vib (Bot) 35 0.346531D+00 -0.460258 -1.059783 Vib (Bot) 36 0.296806D+00 -0.527527 -1.214676 Vib (Bot) 37 0.293077D+00 -0.533018 -1.227318 Vib (Bot) 38 0.270949D+00 -0.567112 -1.305823 Vib (Bot) 39 0.269294D+00 -0.569773 -1.311950 Vib (Bot) 40 0.265519D+00 -0.575904 -1.326068 Vib (Bot) 41 0.261014D+00 -0.583336 -1.343181 Vib (Bot) 42 0.245769D+00 -0.609474 -1.403365 Vib (V=0) 0.756670D+12 11.878907 27.352193 Vib (V=0) 1 0.162342D+02 1.210430 2.787118 Vib (V=0) 2 0.959911D+01 0.982231 2.261671 Vib (V=0) 3 0.866973D+01 0.938006 2.159838 Vib (V=0) 4 0.680240D+01 0.832662 1.917276 Vib (V=0) 5 0.659444D+01 0.819178 1.886227 Vib (V=0) 6 0.484310D+01 0.685123 1.577555 Vib (V=0) 7 0.400310D+01 0.602396 1.387069 Vib (V=0) 8 0.362661D+01 0.559500 1.288297 Vib (V=0) 9 0.318591D+01 0.503234 1.158738 Vib (V=0) 10 0.287846D+01 0.459160 1.057255 Vib (V=0) 11 0.246587D+01 0.391971 0.902546 Vib (V=0) 12 0.200972D+01 0.303136 0.697997 Vib (V=0) 13 0.195250D+01 0.290591 0.669111 Vib (V=0) 14 0.188314D+01 0.274882 0.632940 Vib (V=0) 15 0.179019D+01 0.252899 0.582321 Vib (V=0) 16 0.169436D+01 0.229005 0.527305 Vib (V=0) 17 0.159501D+01 0.202764 0.466881 Vib (V=0) 18 0.153709D+01 0.186700 0.429893 Vib (V=0) 19 0.150613D+01 0.177864 0.409547 Vib (V=0) 20 0.142304D+01 0.153216 0.352792 Vib (V=0) 21 0.136561D+01 0.135326 0.311599 Vib (V=0) 22 0.134501D+01 0.128727 0.296405 Vib (V=0) 23 0.133990D+01 0.127072 0.292593 Vib (V=0) 24 0.132632D+01 0.122650 0.282411 Vib (V=0) 25 0.127927D+01 0.106964 0.246293 Vib (V=0) 26 0.124204D+01 0.094134 0.216752 Vib (V=0) 27 0.119340D+01 0.076788 0.176810 Vib (V=0) 28 0.118222D+01 0.072700 0.167397 Vib (V=0) 29 0.117597D+01 0.070397 0.162095 Vib (V=0) 30 0.116669D+01 0.066955 0.154170 Vib (V=0) 31 0.116279D+01 0.065501 0.150821 Vib (V=0) 32 0.113628D+01 0.055484 0.127756 Vib (V=0) 33 0.111947D+01 0.049014 0.112858 Vib (V=0) 34 0.111512D+01 0.047322 0.108963 Vib (V=0) 35 0.110835D+01 0.044675 0.102868 Vib (V=0) 36 0.108146D+01 0.034010 0.078311 Vib (V=0) 37 0.107956D+01 0.033248 0.076557 Vib (V=0) 38 0.106869D+01 0.028854 0.066438 Vib (V=0) 39 0.106791D+01 0.028534 0.065702 Vib (V=0) 40 0.106613D+01 0.027809 0.064033 Vib (V=0) 41 0.106403D+01 0.026953 0.062062 Vib (V=0) 42 0.105714D+01 0.024131 0.055565 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.359206D+09 8.555343 19.699406 Rotational 0.270135D+08 7.431581 17.111848 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000003545 0.000002340 0.000003942 2 9 -0.000000894 0.000000963 0.000002034 3 9 -0.000011610 0.000003092 0.000006301 4 8 -0.000000874 0.000001257 0.000004498 5 7 0.000007452 0.000005685 0.000003779 6 7 0.000005362 -0.000005600 -0.000003111 7 7 0.000001799 0.000000421 -0.000016540 8 7 -0.000002198 -0.000002883 0.000002988 9 7 0.000007643 -0.000007026 0.000005641 10 6 -0.000011900 -0.000007481 0.000014080 11 6 0.000013594 0.000010098 -0.000000542 12 6 -0.000005973 -0.000006009 -0.000000475 13 6 0.000017156 0.000007162 -0.000006612 14 6 -0.000023079 -0.000008545 0.000002090 15 6 0.000005647 0.000003983 -0.000000512 16 6 0.000008807 0.000006615 -0.000003480 17 6 -0.000002012 -0.000000451 -0.000003794 18 6 0.000003423 0.000005460 -0.000002211 19 6 -0.000009044 0.000002870 -0.000013017 20 6 -0.000002346 -0.000000732 0.000002656 21 6 -0.000001911 0.000001867 0.000000278 22 6 0.000003570 -0.000003853 0.000005382 23 6 -0.000002021 -0.000000856 0.000001558 24 6 0.000005993 -0.000004089 -0.000003548 25 6 0.000001814 -0.000002443 -0.000001906 26 6 -0.000011377 0.000005044 0.000002171 27 6 -0.000006078 0.000005543 -0.000002442 28 6 0.000021588 -0.000009263 -0.000006870 29 6 -0.000014138 0.000005139 0.000005270 30 6 0.000002728 0.000001611 -0.000006729 31 6 0.000006560 -0.000004687 0.000008376 32 1 0.000001609 -0.000001474 -0.000002823 33 1 -0.000001422 -0.000001906 0.000003651 34 1 0.000002160 -0.000004105 0.000002739 35 1 0.000000188 -0.000000722 0.000001905 36 1 0.000001687 0.000001060 0.000001195 37 1 0.000002070 -0.000001206 -0.000001168 38 1 0.000000346 -0.000000568 -0.000001975 39 1 -0.000001863 -0.000001820 -0.000001729 40 1 -0.000001645 -0.000000161 -0.000001208 41 1 0.000000073 -0.000001793 -0.000002406 42 1 -0.000001629 0.000001630 -0.000001082 43 1 0.000000743 0.000001768 0.000000727 44 1 0.000001476 -0.000000469 0.000002308 45 1 0.000002058 0.000000751 -0.000001550 46 1 -0.000004081 -0.000000589 -0.000000905 47 1 -0.000002717 0.000002149 0.000000915 48 1 -0.000003190 0.000002225 0.000002150 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023079 RMS 0.000005735 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000014007 RMS 0.000002729 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00181 0.00193 0.00214 0.00333 0.00450 Eigenvalues --- 0.00643 0.00830 0.00902 0.01449 0.01522 Eigenvalues --- 0.01546 0.01646 0.01736 0.01748 0.01804 Eigenvalues --- 0.01848 0.01983 0.02155 0.02273 0.02328 Eigenvalues --- 0.02350 0.02357 0.02375 0.02480 0.02592 Eigenvalues --- 0.02639 0.02763 0.02873 0.02937 0.03223 Eigenvalues --- 0.03588 0.03624 0.03806 0.04246 0.04302 Eigenvalues --- 0.04505 0.04547 0.04729 0.04897 0.05086 Eigenvalues --- 0.05259 0.05760 0.06097 0.06627 0.07231 Eigenvalues --- 0.07632 0.07772 0.08365 0.08484 0.09477 Eigenvalues --- 0.10307 0.10677 0.11050 0.11272 0.11508 Eigenvalues --- 0.11605 0.11821 0.11878 0.11933 0.12034 Eigenvalues --- 0.12719 0.13695 0.14668 0.15375 0.15849 Eigenvalues --- 0.16223 0.17299 0.17483 0.17673 0.17847 Eigenvalues --- 0.18017 0.18213 0.18528 0.19197 0.19300 Eigenvalues --- 0.19456 0.19498 0.19600 0.20740 0.21201 Eigenvalues --- 0.21808 0.22351 0.22585 0.23184 0.23404 Eigenvalues --- 0.25136 0.25793 0.26230 0.26283 0.27019 Eigenvalues --- 0.28728 0.28992 0.29599 0.30806 0.32565 Eigenvalues --- 0.32709 0.33296 0.33617 0.33691 0.33855 Eigenvalues --- 0.34375 0.34545 0.34617 0.35087 0.35603 Eigenvalues --- 0.35968 0.36036 0.36208 0.36293 0.36365 Eigenvalues --- 0.36601 0.36786 0.36906 0.37088 0.37367 Eigenvalues --- 0.37518 0.37565 0.38088 0.38554 0.41073 Eigenvalues --- 0.41568 0.42306 0.42596 0.44309 0.45137 Eigenvalues --- 0.45641 0.45732 0.45900 0.46651 0.47266 Eigenvalues --- 0.47519 0.48171 0.50586 0.50702 0.51774 Eigenvalues --- 0.55895 0.59206 1.20995 Angle between quadratic step and forces= 70.78 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00017986 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 3.30494 0.00000 0.00000 0.00002 0.00002 3.30497 R2 3.25833 -0.00000 0.00000 -0.00001 -0.00001 3.25832 R3 2.58366 0.00000 0.00000 0.00000 0.00000 2.58366 R4 2.57352 -0.00001 0.00000 -0.00005 -0.00005 2.57347 R5 2.67923 0.00000 0.00000 -0.00001 -0.00001 2.67922 R6 1.84501 0.00000 0.00000 0.00001 0.00001 1.84502 R7 2.57119 -0.00000 0.00000 -0.00001 -0.00001 2.57119 R8 2.54824 0.00001 0.00000 0.00001 0.00001 2.54826 R9 2.75300 0.00001 0.00000 0.00003 0.00003 2.75302 R10 2.49765 -0.00001 0.00000 -0.00002 -0.00002 2.49763 R11 2.57372 0.00001 0.00000 0.00003 0.00003 2.57375 R12 2.50297 -0.00001 0.00000 -0.00002 -0.00002 2.50296 R13 2.46264 0.00000 0.00000 -0.00000 -0.00000 2.46264 R14 2.61646 -0.00000 0.00000 -0.00001 -0.00001 2.61645 R15 2.18621 0.00001 0.00000 0.00001 0.00001 2.18622 R16 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R17 2.03826 -0.00000 0.00000 -0.00000 -0.00000 2.03826 R18 2.95204 -0.00000 0.00000 -0.00001 -0.00001 2.95203 R19 2.05798 -0.00000 0.00000 -0.00000 -0.00000 2.05798 R20 2.05677 -0.00000 0.00000 -0.00001 -0.00001 2.05676 R21 2.97691 0.00001 0.00000 0.00009 0.00009 2.97701 R22 2.89673 -0.00000 0.00000 -0.00002 -0.00002 2.89671 R23 2.91477 -0.00000 0.00000 -0.00002 -0.00002 2.91475 R24 2.85502 -0.00000 0.00000 -0.00002 -0.00002 2.85499 R25 2.06106 -0.00000 0.00000 -0.00001 -0.00001 2.06105 R26 2.06160 -0.00000 0.00000 -0.00000 -0.00000 2.06160 R27 2.06297 0.00000 0.00000 0.00000 0.00000 2.06297 R28 2.06179 -0.00000 0.00000 -0.00000 -0.00000 2.06178 R29 2.59126 0.00000 0.00000 0.00000 0.00000 2.59126 R30 2.03714 -0.00000 0.00000 -0.00000 -0.00000 2.03714 R31 2.78415 0.00000 0.00000 0.00001 0.00001 2.78416 R32 2.69899 -0.00000 0.00000 -0.00001 -0.00001 2.69898 R33 2.65555 0.00000 0.00000 -0.00000 -0.00000 2.65555 R34 2.65366 0.00000 0.00000 0.00001 0.00001 2.65366 R35 2.61848 0.00000 0.00000 0.00001 0.00001 2.61848 R36 2.04574 -0.00000 0.00000 -0.00000 -0.00000 2.04574 R37 2.65357 0.00000 0.00000 -0.00000 -0.00000 2.65356 R38 2.04588 -0.00000 0.00000 -0.00000 -0.00000 2.04588 R39 2.65053 0.00000 0.00000 0.00001 0.00001 2.65054 R40 2.62167 0.00000 0.00000 0.00000 0.00000 2.62167 R41 2.04619 -0.00000 0.00000 -0.00000 -0.00000 2.04619 R42 2.04371 0.00000 0.00000 0.00000 0.00000 2.04371 R43 2.64333 0.00000 0.00000 0.00001 0.00001 2.64334 R44 2.63838 -0.00001 0.00000 -0.00002 -0.00002 2.63835 R45 2.61560 -0.00000 0.00000 -0.00000 -0.00000 2.61560 R46 2.04136 0.00000 0.00000 0.00001 0.00001 2.04136 R47 2.61537 0.00001 0.00000 0.00003 0.00003 2.61540 R48 2.63107 -0.00001 0.00000 -0.00002 -0.00002 2.63105 R49 2.04494 0.00000 0.00000 0.00001 0.00001 2.04494 R50 2.61631 0.00000 0.00000 0.00002 0.00002 2.61632 R51 2.04553 -0.00000 0.00000 -0.00000 -0.00000 2.04552 A1 1.55965 -0.00000 0.00000 -0.00001 -0.00001 1.55964 A2 1.87226 0.00001 0.00000 0.00004 0.00004 1.87230 A3 1.90610 0.00000 0.00000 0.00000 0.00000 1.90610 A4 2.11765 -0.00001 0.00000 -0.00004 -0.00004 2.11762 A5 2.25940 0.00000 0.00000 0.00004 0.00004 2.25944 A6 1.79552 -0.00000 0.00000 -0.00000 -0.00000 1.79551 A7 1.79331 -0.00001 0.00000 -0.00002 -0.00002 1.79329 A8 1.96679 -0.00000 0.00000 0.00000 0.00000 1.96679 A9 2.00189 0.00001 0.00000 0.00001 0.00001 2.00190 A10 2.12607 -0.00000 0.00000 0.00002 0.00002 2.12608 A11 2.15520 -0.00000 0.00000 -0.00003 -0.00003 2.15517 A12 1.92796 0.00000 0.00000 0.00001 0.00001 1.92796 A13 2.15058 -0.00000 0.00000 -0.00005 -0.00005 2.15053 A14 2.20459 0.00000 0.00000 0.00004 0.00004 2.20463 A15 1.98764 0.00000 0.00000 -0.00000 -0.00000 1.98764 A16 1.89026 0.00000 0.00000 0.00002 0.00002 1.89029 A17 1.85604 -0.00000 0.00000 -0.00003 -0.00003 1.85600 A18 1.92826 0.00000 0.00000 0.00002 0.00002 1.92828 A19 1.90782 -0.00000 0.00000 -0.00000 -0.00000 1.90782 A20 1.89034 -0.00000 0.00000 -0.00000 -0.00000 1.89034 A21 1.91384 -0.00000 0.00000 -0.00000 -0.00000 1.91384 A22 1.92418 0.00000 0.00000 0.00000 0.00000 1.92418 A23 1.86743 0.00000 0.00000 0.00004 0.00004 1.86747 A24 1.89980 -0.00000 0.00000 -0.00002 -0.00002 1.89977 A25 1.92532 -0.00000 0.00000 -0.00001 -0.00001 1.92532 A26 1.93324 -0.00000 0.00000 -0.00001 -0.00001 1.93323 A27 1.96059 -0.00000 0.00000 -0.00001 -0.00001 1.96058 A28 1.93492 -0.00001 0.00000 -0.00004 -0.00004 1.93488 A29 1.87858 0.00000 0.00000 0.00001 0.00001 1.87858 A30 1.91318 0.00001 0.00000 0.00005 0.00005 1.91323 A31 1.89218 -0.00000 0.00000 -0.00000 -0.00000 1.89218 A32 1.88193 -0.00000 0.00000 0.00000 0.00000 1.88193 A33 1.93612 0.00000 0.00000 0.00004 0.00004 1.93616 A34 1.91777 -0.00000 0.00000 -0.00002 -0.00002 1.91776 A35 1.93333 -0.00000 0.00000 -0.00002 -0.00002 1.93331 A36 1.89228 -0.00000 0.00000 -0.00001 -0.00001 1.89227 A37 1.89661 0.00000 0.00000 0.00001 0.00001 1.89662 A38 1.88651 0.00000 0.00000 -0.00001 -0.00001 1.88650 A39 1.97980 0.00000 0.00000 -0.00000 -0.00000 1.97980 A40 2.13702 -0.00000 0.00000 -0.00002 -0.00002 2.13700 A41 2.16609 0.00000 0.00000 0.00002 0.00002 2.16611 A42 1.93147 0.00000 0.00000 0.00001 0.00001 1.93148 A43 2.09927 -0.00000 0.00000 0.00001 0.00001 2.09928 A44 2.25233 -0.00000 0.00000 -0.00002 -0.00002 2.25231 A45 1.98702 -0.00000 0.00000 -0.00000 -0.00000 1.98702 A46 2.09013 0.00000 0.00000 0.00001 0.00001 2.09014 A47 2.20594 -0.00000 0.00000 -0.00001 -0.00001 2.20594 A48 2.11560 0.00000 0.00000 0.00001 0.00001 2.11560 A49 2.09836 -0.00000 0.00000 -0.00001 -0.00001 2.09835 A50 2.06922 0.00000 0.00000 0.00001 0.00001 2.06923 A51 2.11159 -0.00000 0.00000 -0.00000 -0.00000 2.11159 A52 2.10064 -0.00000 0.00000 -0.00001 -0.00001 2.10064 A53 2.07090 0.00000 0.00000 0.00001 0.00001 2.07091 A54 2.09222 -0.00000 0.00000 -0.00001 -0.00001 2.09222 A55 2.09684 -0.00000 0.00000 -0.00000 -0.00000 2.09683 A56 2.09411 0.00000 0.00000 0.00001 0.00001 2.09412 A57 2.09601 -0.00000 0.00000 -0.00000 -0.00000 2.09601 A58 2.09737 -0.00000 0.00000 -0.00001 -0.00001 2.09735 A59 2.08981 0.00000 0.00000 0.00002 0.00002 2.08982 A60 2.09228 -0.00000 0.00000 -0.00001 -0.00001 2.09227 A61 2.09393 0.00000 0.00000 0.00001 0.00001 2.09393 A62 2.09697 0.00000 0.00000 0.00001 0.00001 2.09698 A63 2.11123 0.00000 0.00000 0.00000 0.00000 2.11123 A64 2.08560 -0.00000 0.00000 -0.00001 -0.00001 2.08559 A65 2.08633 0.00000 0.00000 0.00001 0.00001 2.08635 A66 2.10081 0.00000 0.00000 0.00001 0.00001 2.10082 A67 2.14911 -0.00000 0.00000 0.00000 0.00000 2.14911 A68 2.03322 -0.00000 0.00000 -0.00001 -0.00001 2.03322 A69 2.09278 0.00000 0.00000 0.00003 0.00003 2.09281 A70 2.09092 0.00000 0.00000 0.00000 0.00000 2.09092 A71 2.09948 -0.00000 0.00000 -0.00003 -0.00003 2.09945 A72 2.06411 0.00000 0.00000 0.00002 0.00002 2.06412 A73 2.07133 0.00000 0.00000 0.00002 0.00002 2.07135 A74 2.14775 -0.00001 0.00000 -0.00004 -0.00004 2.14771 A75 2.05486 0.00000 0.00000 0.00001 0.00001 2.05488 A76 2.10832 -0.00000 0.00000 -0.00001 -0.00001 2.10831 A77 2.12001 -0.00000 0.00000 -0.00001 -0.00001 2.12000 A78 2.08073 0.00000 0.00000 0.00000 0.00000 2.08073 A79 2.11669 -0.00000 0.00000 -0.00001 -0.00001 2.11668 A80 2.08577 0.00000 0.00000 0.00001 0.00001 2.08577 A81 2.08220 -0.00000 0.00000 0.00001 0.00001 2.08221 A82 2.04396 0.00000 0.00000 -0.00001 -0.00001 2.04395 A83 2.15703 0.00000 0.00000 0.00000 0.00000 2.15703 A84 3.14141 -0.00000 0.00000 -0.00002 -0.00002 3.14139 A85 3.14200 -0.00000 0.00000 -0.00002 -0.00002 3.14198 D1 -0.00104 -0.00000 0.00000 0.00000 0.00000 -0.00103 D2 3.11622 -0.00000 0.00000 -0.00001 -0.00001 3.11621 D3 0.00587 0.00000 0.00000 0.00002 0.00002 0.00589 D4 -3.12119 0.00000 0.00000 -0.00001 -0.00001 -3.12120 D5 1.32582 -0.00000 0.00000 0.00007 0.00007 1.32589 D6 -0.76561 0.00000 0.00000 0.00010 0.00010 -0.76551 D7 -2.86917 0.00000 0.00000 0.00009 0.00009 -2.86908 D8 -0.00414 0.00000 0.00000 0.00004 0.00004 -0.00411 D9 -3.13738 0.00000 0.00000 -0.00005 -0.00005 -3.13743 D10 0.00403 0.00000 0.00000 0.00000 0.00000 0.00404 D11 -3.12654 -0.00000 0.00000 0.00002 0.00002 -3.12652 D12 3.13638 0.00000 0.00000 0.00010 0.00010 3.13648 D13 0.00581 0.00000 0.00000 0.00012 0.00012 0.00593 D14 -1.61167 0.00000 0.00000 -0.00013 -0.00013 -1.61180 D15 2.51891 -0.00000 0.00000 -0.00016 -0.00016 2.51874 D16 0.49050 0.00000 0.00000 -0.00015 -0.00015 0.49034 D17 1.54014 0.00000 0.00000 -0.00024 -0.00024 1.53991 D18 -0.61247 -0.00000 0.00000 -0.00027 -0.00027 -0.61274 D19 -2.64088 -0.00000 0.00000 -0.00026 -0.00026 -2.64114 D20 0.00305 -0.00000 0.00000 -0.00007 -0.00007 0.00298 D21 3.13737 0.00000 0.00000 0.00001 0.00001 3.13738 D22 -0.00074 0.00001 0.00000 0.00007 0.00007 -0.00067 D23 -3.13492 -0.00000 0.00000 -0.00001 -0.00001 -3.13493 D24 -0.00201 -0.00000 0.00000 -0.00004 -0.00004 -0.00205 D25 3.12814 -0.00000 0.00000 -0.00006 -0.00006 3.12808 D26 -0.00412 -0.00000 0.00000 -0.00002 -0.00002 -0.00414 D27 -3.12090 0.00000 0.00000 -0.00001 -0.00001 -3.12091 D28 0.00888 0.00000 0.00000 0.00003 0.00003 0.00892 D29 3.13705 -0.00000 0.00000 -0.00002 -0.00002 3.13703 D30 0.96016 -0.00000 0.00000 -0.00009 -0.00009 0.96007 D31 3.06643 -0.00000 0.00000 -0.00010 -0.00010 3.06633 D32 -1.09222 -0.00000 0.00000 -0.00013 -0.00013 -1.09235 D33 3.09196 0.00000 0.00000 -0.00005 -0.00005 3.09191 D34 -1.08496 0.00000 0.00000 -0.00006 -0.00006 -1.08501 D35 1.03958 -0.00000 0.00000 -0.00009 -0.00009 1.03949 D36 -1.11270 0.00000 0.00000 -0.00004 -0.00004 -1.11274 D37 0.99357 0.00000 0.00000 -0.00005 -0.00005 0.99352 D38 3.11811 -0.00000 0.00000 -0.00008 -0.00008 3.11802 D39 -1.09357 -0.00000 0.00000 -0.00006 -0.00006 -1.09363 D40 1.05362 -0.00000 0.00000 -0.00004 -0.00004 1.05358 D41 3.10796 -0.00000 0.00000 -0.00005 -0.00005 3.10790 D42 3.08972 -0.00000 0.00000 -0.00005 -0.00005 3.08967 D43 -1.04628 0.00000 0.00000 -0.00002 -0.00002 -1.04631 D44 1.00806 -0.00000 0.00000 -0.00004 -0.00004 1.00802 D45 0.97000 0.00000 0.00000 -0.00002 -0.00002 0.96999 D46 3.11719 0.00000 0.00000 0.00001 0.00001 3.11719 D47 -1.11166 0.00000 0.00000 -0.00001 -0.00001 -1.11167 D48 -0.01640 0.00000 0.00000 -0.00004 -0.00004 -0.01644 D49 3.13477 0.00000 0.00000 -0.00002 -0.00002 3.13475 D50 2.06440 -0.00000 0.00000 -0.00003 -0.00003 2.06438 D51 -1.06761 -0.00000 0.00000 -0.00001 -0.00001 -1.06762 D52 -2.11417 -0.00000 0.00000 -0.00007 -0.00007 -2.11423 D53 1.03700 -0.00000 0.00000 -0.00005 -0.00005 1.03696 D54 1.03431 -0.00000 0.00000 0.00002 0.00002 1.03433 D55 3.12645 -0.00000 0.00000 0.00002 0.00002 3.12648 D56 -1.07352 -0.00000 0.00000 -0.00002 -0.00002 -1.07354 D57 -1.12504 0.00000 0.00000 0.00005 0.00005 -1.12499 D58 0.96710 0.00000 0.00000 0.00005 0.00005 0.96715 D59 3.05031 0.00000 0.00000 0.00001 0.00001 3.05032 D60 3.10799 0.00000 0.00000 0.00002 0.00002 3.10801 D61 -1.08305 0.00000 0.00000 0.00002 0.00002 -1.08302 D62 1.00016 -0.00000 0.00000 -0.00002 -0.00002 1.00015 D63 2.32292 -0.00000 0.00000 -0.00008 -0.00008 2.32284 D64 -0.84564 -0.00000 0.00000 -0.00010 -0.00010 -0.84574 D65 -1.78593 -0.00000 0.00000 -0.00009 -0.00009 -1.78603 D66 1.32869 -0.00000 0.00000 -0.00011 -0.00011 1.32858 D67 0.27062 0.00000 0.00000 -0.00007 -0.00007 0.27056 D68 -2.89794 -0.00000 0.00000 -0.00008 -0.00008 -2.89802 D69 -0.00947 -0.00000 0.00000 -0.00003 -0.00003 -0.00950 D70 -3.13658 0.00000 0.00000 0.00003 0.00003 -3.13655 D71 3.11596 -0.00000 0.00000 -0.00000 -0.00000 3.11596 D72 -0.01115 0.00000 0.00000 0.00006 0.00006 -0.01109 D73 2.94391 0.00000 0.00000 -0.00009 -0.00009 2.94381 D74 -0.20095 0.00000 0.00000 -0.00010 -0.00010 -0.20106 D75 -0.21294 -0.00000 0.00000 -0.00016 -0.00016 -0.21310 D76 2.92539 -0.00000 0.00000 -0.00017 -0.00017 2.92522 D77 3.13203 -0.00000 0.00000 -0.00001 -0.00001 3.13202 D78 -0.02092 0.00000 0.00000 0.00000 0.00000 -0.02091 D79 -0.00635 0.00000 0.00000 -0.00000 -0.00000 -0.00635 D80 3.12389 0.00000 0.00000 0.00001 0.00001 3.12390 D81 -3.13357 0.00000 0.00000 0.00001 0.00001 -3.13355 D82 0.00073 0.00000 0.00000 0.00001 0.00001 0.00075 D83 0.00484 -0.00000 0.00000 0.00000 0.00000 0.00485 D84 3.13914 -0.00000 0.00000 0.00000 0.00000 3.13915 D85 0.00386 -0.00000 0.00000 0.00000 0.00000 0.00386 D86 3.13910 0.00000 0.00000 -0.00000 -0.00000 3.13910 D87 -3.12657 -0.00000 0.00000 -0.00001 -0.00001 -3.12658 D88 0.00867 -0.00000 0.00000 -0.00001 -0.00001 0.00866 D89 3.14017 -0.00000 0.00000 -0.00001 -0.00001 3.14016 D90 0.00024 -0.00000 0.00000 -0.00000 -0.00000 0.00023 D91 0.00492 -0.00000 0.00000 -0.00001 -0.00001 0.00491 D92 -3.13501 -0.00000 0.00000 -0.00000 -0.00000 -3.13501 D93 3.14153 0.00000 0.00000 0.00001 0.00001 3.14155 D94 0.00223 0.00000 0.00000 0.00002 0.00002 0.00225 D95 -0.00172 0.00000 0.00000 0.00001 0.00001 -0.00171 D96 -3.14102 0.00000 0.00000 0.00001 0.00001 -3.14101 D97 -0.00088 -0.00000 0.00000 -0.00001 -0.00001 -0.00088 D98 -3.13517 -0.00000 0.00000 -0.00001 -0.00001 -3.13518 D99 3.13842 -0.00000 0.00000 -0.00001 -0.00001 3.13841 D100 0.00412 -0.00000 0.00000 -0.00001 -0.00001 0.00411 D101 -3.13329 0.00000 0.00000 0.00002 0.00002 -3.13327 D102 0.01095 0.00000 0.00000 0.00004 0.00004 0.01099 D103 -0.00066 0.00000 0.00000 0.00000 0.00000 -0.00066 D104 -3.13961 0.00000 0.00000 0.00002 0.00002 -3.13958 D105 -0.00631 -0.00000 0.00000 -0.00002 -0.00002 -0.00633 D106 3.13469 0.00000 0.00000 -0.00001 -0.00001 3.13467 D107 -3.13867 -0.00000 0.00000 -0.00001 -0.00001 -3.13867 D108 0.00233 0.00000 0.00000 0.00001 0.00001 0.00233 D109 3.14058 -0.00000 0.00000 -0.00000 -0.00000 3.14057 D110 -0.00119 -0.00000 0.00000 -0.00001 -0.00001 -0.00120 D111 -0.00368 -0.00000 0.00000 -0.00002 -0.00002 -0.00370 D112 3.13774 -0.00000 0.00000 -0.00003 -0.00003 3.13771 D113 -3.14033 0.00000 0.00000 0.00000 0.00000 -3.14033 D114 0.00118 -0.00000 0.00000 -0.00000 -0.00000 0.00118 D115 0.00144 0.00000 0.00000 0.00001 0.00001 0.00145 D116 -3.14024 0.00000 0.00000 0.00000 0.00000 -3.14023 D117 0.00019 -0.00000 0.00000 -0.00000 -0.00000 0.00018 D118 -3.14091 -0.00000 0.00000 -0.00001 -0.00001 -3.14092 D119 -3.14133 0.00000 0.00000 0.00000 0.00000 -3.14132 D120 0.00076 0.00000 0.00000 -0.00000 -0.00000 0.00076 D121 3.13889 0.00000 0.00000 0.00001 0.00001 3.13889 D122 -0.00212 -0.00000 0.00000 -0.00000 -0.00000 -0.00212 D123 -0.00319 0.00000 0.00000 0.00001 0.00001 -0.00318 D124 3.13899 -0.00000 0.00000 0.00000 0.00000 3.13899 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000908 0.001800 YES RMS Displacement 0.000180 0.001200 YES Predicted change in Energy=-5.618381D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,16) 1.7489 -DE/DX = 0.0 ! ! R2 R(1,17) 1.7242 -DE/DX = 0.0 ! ! R3 R(2,31) 1.3672 -DE/DX = 0.0 ! ! R4 R(3,28) 1.3618 -DE/DX = 0.0 ! ! R5 R(4,13) 1.4178 -DE/DX = 0.0 ! ! R6 R(4,34) 0.9763 -DE/DX = 0.0 ! ! R7 R(5,6) 1.3606 -DE/DX = 0.0 ! ! R8 R(5,11) 1.3485 -DE/DX = 0.0 ! ! R9 R(5,12) 1.4568 -DE/DX = 0.0 ! ! R10 R(6,10) 1.3217 -DE/DX = 0.0 ! ! R11 R(7,10) 1.362 -DE/DX = 0.0 ! ! R12 R(7,11) 1.3245 -DE/DX = 0.0 ! ! R13 R(8,16) 1.3032 -DE/DX = 0.0 ! ! R14 R(8,18) 1.3846 -DE/DX = 0.0 ! ! R15 R(9,19) 1.1569 -DE/DX = 0.0 ! ! R16 R(10,32) 1.0796 -DE/DX = 0.0 ! ! R17 R(11,33) 1.0786 -DE/DX = 0.0 ! ! R18 R(12,13) 1.5622 -DE/DX = 0.0 ! ! R19 R(12,44) 1.089 -DE/DX = 0.0 ! ! R20 R(12,45) 1.0884 -DE/DX = 0.0 ! ! R21 R(13,14) 1.5753 -DE/DX = 0.0 ! ! R22 R(13,26) 1.5329 -DE/DX = 0.0 ! ! R23 R(14,15) 1.5424 -DE/DX = 0.0 ! ! R24 R(14,16) 1.5108 -DE/DX = 0.0 ! ! R25 R(14,35) 1.0907 -DE/DX = 0.0 ! ! R26 R(15,46) 1.091 -DE/DX = 0.0 ! ! R27 R(15,47) 1.0917 -DE/DX = 0.0 ! ! R28 R(15,48) 1.091 -DE/DX = 0.0 ! ! R29 R(17,18) 1.3712 -DE/DX = 0.0 ! ! R30 R(17,36) 1.078 -DE/DX = 0.0 ! ! R31 R(18,20) 1.4733 -DE/DX = 0.0 ! ! R32 R(19,23) 1.4282 -DE/DX = 0.0 ! ! R33 R(20,21) 1.4053 -DE/DX = 0.0 ! ! R34 R(20,25) 1.4043 -DE/DX = 0.0 ! ! R35 R(21,22) 1.3856 -DE/DX = 0.0 ! ! R36 R(21,37) 1.0826 -DE/DX = 0.0 ! ! R37 R(22,23) 1.4042 -DE/DX = 0.0 ! ! R38 R(22,38) 1.0826 -DE/DX = 0.0 ! ! R39 R(23,24) 1.4026 -DE/DX = 0.0 ! ! R40 R(24,25) 1.3873 -DE/DX = 0.0 ! ! R41 R(24,39) 1.0828 -DE/DX = 0.0 ! ! R42 R(25,40) 1.0815 -DE/DX = 0.0 ! ! R43 R(26,27) 1.3988 -DE/DX = 0.0 ! ! R44 R(26,31) 1.3962 -DE/DX = 0.0 ! ! R45 R(27,28) 1.3841 -DE/DX = 0.0 ! ! R46 R(27,41) 1.0802 -DE/DX = 0.0 ! ! R47 R(28,29) 1.384 -DE/DX = 0.0 ! ! R48 R(29,30) 1.3923 -DE/DX = 0.0 ! ! R49 R(29,42) 1.0821 -DE/DX = 0.0 ! ! R50 R(30,31) 1.3845 -DE/DX = 0.0 ! ! R51 R(30,43) 1.0824 -DE/DX = 0.0 ! ! A1 A(16,1,17) 89.3612 -DE/DX = 0.0 ! ! A2 A(13,4,34) 107.2729 -DE/DX = 0.0 ! ! A3 A(6,5,11) 109.2113 -DE/DX = 0.0 ! ! A4 A(6,5,12) 121.3327 -DE/DX = 0.0 ! ! A5 A(11,5,12) 129.454 -DE/DX = 0.0 ! ! A6 A(5,6,10) 102.8755 -DE/DX = 0.0 ! ! A7 A(10,7,11) 102.7489 -DE/DX = 0.0 ! ! A8 A(16,8,18) 112.6888 -DE/DX = 0.0 ! ! A9 A(6,10,7) 114.7 -DE/DX = 0.0 ! ! A10 A(6,10,32) 121.8146 -DE/DX = 0.0 ! ! A11 A(7,10,32) 123.484 -DE/DX = 0.0 ! ! A12 A(5,11,7) 110.4638 -DE/DX = 0.0 ! ! A13 A(5,11,33) 123.2191 -DE/DX = 0.0 ! ! A14 A(7,11,33) 126.3138 -DE/DX = 0.0 ! ! A15 A(5,12,13) 113.8835 -DE/DX = 0.0 ! ! A16 A(5,12,44) 108.3041 -DE/DX = 0.0 ! ! A17 A(5,12,45) 106.343 -DE/DX = 0.0 ! ! A18 A(13,12,44) 110.4813 -DE/DX = 0.0 ! ! A19 A(13,12,45) 109.3099 -DE/DX = 0.0 ! ! A20 A(44,12,45) 108.3085 -DE/DX = 0.0 ! ! A21 A(4,13,12) 109.6549 -DE/DX = 0.0 ! ! A22 A(4,13,14) 110.2472 -DE/DX = 0.0 ! ! A23 A(4,13,26) 106.996 -DE/DX = 0.0 ! ! A24 A(12,13,14) 108.8503 -DE/DX = 0.0 ! ! A25 A(12,13,26) 110.313 -DE/DX = 0.0 ! ! A26 A(14,13,26) 110.7662 -DE/DX = 0.0 ! ! A27 A(13,14,15) 112.3336 -DE/DX = 0.0 ! ! A28 A(13,14,16) 110.8626 -DE/DX = 0.0 ! ! A29 A(13,14,35) 107.6345 -DE/DX = 0.0 ! ! A30 A(15,14,16) 109.6174 -DE/DX = 0.0 ! ! A31 A(15,14,35) 108.4141 -DE/DX = 0.0 ! ! A32 A(16,14,35) 107.8266 -DE/DX = 0.0 ! ! A33 A(14,15,46) 110.9315 -DE/DX = 0.0 ! ! A34 A(14,15,47) 109.8801 -DE/DX = 0.0 ! ! A35 A(14,15,48) 110.7716 -DE/DX = 0.0 ! ! A36 A(46,15,47) 108.4197 -DE/DX = 0.0 ! ! A37 A(46,15,48) 108.6675 -DE/DX = 0.0 ! ! A38 A(47,15,48) 108.0892 -DE/DX = 0.0 ! ! A39 A(1,16,8) 113.4343 -DE/DX = 0.0 ! ! A40 A(1,16,14) 122.4419 -DE/DX = 0.0 ! ! A41 A(8,16,14) 124.1078 -DE/DX = 0.0 ! ! A42 A(1,17,18) 110.6654 -DE/DX = 0.0 ! ! A43 A(1,17,36) 120.2794 -DE/DX = 0.0 ! ! A44 A(18,17,36) 129.0489 -DE/DX = 0.0 ! ! A45 A(8,18,17) 113.8478 -DE/DX = 0.0 ! ! A46 A(8,18,20) 119.7559 -DE/DX = 0.0 ! ! A47 A(17,18,20) 126.3913 -DE/DX = 0.0 ! ! A48 A(18,20,21) 121.2148 -DE/DX = 0.0 ! ! A49 A(18,20,25) 120.2271 -DE/DX = 0.0 ! ! A50 A(21,20,25) 118.5578 -DE/DX = 0.0 ! ! A51 A(20,21,22) 120.9852 -DE/DX = 0.0 ! ! A52 A(20,21,37) 120.3581 -DE/DX = 0.0 ! ! A53 A(22,21,37) 118.6536 -DE/DX = 0.0 ! ! A54 A(21,22,23) 119.8756 -DE/DX = 0.0 ! ! A55 A(21,22,38) 120.1399 -DE/DX = 0.0 ! ! A56 A(23,22,38) 119.9835 -DE/DX = 0.0 ! ! A57 A(19,23,22) 120.0926 -DE/DX = 0.0 ! ! A58 A(19,23,24) 120.1703 -DE/DX = 0.0 ! ! A59 A(22,23,24) 119.7371 -DE/DX = 0.0 ! ! A60 A(23,24,25) 119.8789 -DE/DX = 0.0 ! ! A61 A(23,24,39) 119.9732 -DE/DX = 0.0 ! ! A62 A(25,24,39) 120.1478 -DE/DX = 0.0 ! ! A63 A(20,25,24) 120.9646 -DE/DX = 0.0 ! ! A64 A(20,25,40) 119.4962 -DE/DX = 0.0 ! ! A65 A(24,25,40) 119.5379 -DE/DX = 0.0 ! ! A66 A(13,26,27) 120.3677 -DE/DX = 0.0 ! ! A67 A(13,26,31) 123.135 -DE/DX = 0.0 ! ! A68 A(27,26,31) 116.4952 -DE/DX = 0.0 ! ! A69 A(26,27,28) 119.9074 -DE/DX = 0.0 ! ! A70 A(26,27,41) 119.8009 -DE/DX = 0.0 ! ! A71 A(28,27,41) 120.2915 -DE/DX = 0.0 ! ! A72 A(3,28,27) 118.2645 -DE/DX = 0.0 ! ! A73 A(3,28,29) 118.6787 -DE/DX = 0.0 ! ! A74 A(27,28,29) 123.0568 -DE/DX = 0.0 ! ! A75 A(28,29,30) 117.735 -DE/DX = 0.0 ! ! A76 A(28,29,42) 120.7976 -DE/DX = 0.0 ! ! A77 A(30,29,42) 121.4674 -DE/DX = 0.0 ! ! A78 A(29,30,31) 119.2168 -DE/DX = 0.0 ! ! A79 A(29,30,43) 121.2775 -DE/DX = 0.0 ! ! A80 A(31,30,43) 119.5057 -DE/DX = 0.0 ! ! A81 A(2,31,26) 119.3013 -DE/DX = 0.0 ! ! A82 A(2,31,30) 117.1102 -DE/DX = 0.0 ! ! A83 A(26,31,30) 123.5885 -DE/DX = 0.0 ! ! A84 L(9,19,23,38,-1) 179.9896 -DE/DX = 0.0 ! ! A85 L(9,19,23,38,-2) 180.0236 -DE/DX = 0.0 ! ! D1 D(17,1,16,8) -0.0594 -DE/DX = 0.0 ! ! D2 D(17,1,16,14) 178.5463 -DE/DX = 0.0 ! ! D3 D(16,1,17,18) 0.3363 -DE/DX = 0.0 ! ! D4 D(16,1,17,36) -178.8309 -DE/DX = 0.0 ! ! D5 D(34,4,13,12) 75.9636 -DE/DX = 0.0 ! ! D6 D(34,4,13,14) -43.8663 -DE/DX = 0.0 ! ! D7 D(34,4,13,26) -164.3911 -DE/DX = 0.0 ! ! D8 D(11,5,6,10) -0.2374 -DE/DX = 0.0 ! ! D9 D(12,5,6,10) -179.7587 -DE/DX = 0.0 ! ! D10 D(6,5,11,7) 0.2311 -DE/DX = 0.0 ! ! D11 D(6,5,11,33) -179.1375 -DE/DX = 0.0 ! ! D12 D(12,5,11,7) 179.7015 -DE/DX = 0.0 ! ! D13 D(12,5,11,33) 0.3329 -DE/DX = 0.0 ! ! D14 D(6,5,12,13) -92.3419 -DE/DX = 0.0 ! ! D15 D(6,5,12,44) 144.3227 -DE/DX = 0.0 ! ! D16 D(6,5,12,45) 28.1033 -DE/DX = 0.0 ! ! D17 D(11,5,12,13) 88.2436 -DE/DX = 0.0 ! ! D18 D(11,5,12,44) -35.0918 -DE/DX = 0.0 ! ! D19 D(11,5,12,45) -151.3112 -DE/DX = 0.0 ! ! D20 D(5,6,10,7) 0.1748 -DE/DX = 0.0 ! ! D21 D(5,6,10,32) 179.7579 -DE/DX = 0.0 ! ! D22 D(11,7,10,6) -0.0424 -DE/DX = 0.0 ! ! D23 D(11,7,10,32) -179.6176 -DE/DX = 0.0 ! ! D24 D(10,7,11,5) -0.1154 -DE/DX = 0.0 ! ! D25 D(10,7,11,33) 179.2291 -DE/DX = 0.0 ! ! D26 D(18,8,16,1) -0.2358 -DE/DX = 0.0 ! ! D27 D(18,8,16,14) -178.8146 -DE/DX = 0.0 ! ! D28 D(16,8,18,17) 0.5089 -DE/DX = 0.0 ! ! D29 D(16,8,18,20) 179.7397 -DE/DX = 0.0 ! ! D30 D(5,12,13,4) 55.0131 -DE/DX = 0.0 ! ! D31 D(5,12,13,14) 175.6934 -DE/DX = 0.0 ! ! D32 D(5,12,13,26) -62.5796 -DE/DX = 0.0 ! ! D33 D(44,12,13,4) 177.1563 -DE/DX = 0.0 ! ! D34 D(44,12,13,14) -62.1634 -DE/DX = 0.0 ! ! D35 D(44,12,13,26) 59.5636 -DE/DX = 0.0 ! ! D36 D(45,12,13,4) -63.7529 -DE/DX = 0.0 ! ! D37 D(45,12,13,14) 56.9274 -DE/DX = 0.0 ! ! D38 D(45,12,13,26) 178.6544 -DE/DX = 0.0 ! ! D39 D(4,13,14,15) -62.6569 -DE/DX = 0.0 ! ! D40 D(4,13,14,16) 60.3677 -DE/DX = 0.0 ! ! D41 D(4,13,14,35) 178.0728 -DE/DX = 0.0 ! ! D42 D(12,13,14,15) 177.0278 -DE/DX = 0.0 ! ! D43 D(12,13,14,16) -59.9476 -DE/DX = 0.0 ! ! D44 D(12,13,14,35) 57.7576 -DE/DX = 0.0 ! ! D45 D(26,13,14,15) 55.577 -DE/DX = 0.0 ! ! D46 D(26,13,14,16) 178.6016 -DE/DX = 0.0 ! ! D47 D(26,13,14,35) -63.6932 -DE/DX = 0.0 ! ! D48 D(4,13,26,27) -0.9395 -DE/DX = 0.0 ! ! D49 D(4,13,26,31) 179.6093 -DE/DX = 0.0 ! ! D50 D(12,13,26,27) 118.2816 -DE/DX = 0.0 ! ! D51 D(12,13,26,31) -61.1695 -DE/DX = 0.0 ! ! D52 D(14,13,26,27) -121.1329 -DE/DX = 0.0 ! ! D53 D(14,13,26,31) 59.416 -DE/DX = 0.0 ! ! D54 D(13,14,15,46) 59.2616 -DE/DX = 0.0 ! ! D55 D(13,14,15,47) 179.1327 -DE/DX = 0.0 ! ! D56 D(13,14,15,48) -61.5083 -DE/DX = 0.0 ! ! D57 D(16,14,15,46) -64.4601 -DE/DX = 0.0 ! ! D58 D(16,14,15,47) 55.411 -DE/DX = 0.0 ! ! D59 D(16,14,15,48) 174.77 -DE/DX = 0.0 ! ! D60 D(35,14,15,46) 178.075 -DE/DX = 0.0 ! ! D61 D(35,14,15,47) -62.0539 -DE/DX = 0.0 ! ! D62 D(35,14,15,48) 57.3051 -DE/DX = 0.0 ! ! D63 D(13,14,16,1) 133.0935 -DE/DX = 0.0 ! ! D64 D(13,14,16,8) -48.4516 -DE/DX = 0.0 ! ! D65 D(15,14,16,1) -102.3263 -DE/DX = 0.0 ! ! D66 D(15,14,16,8) 76.1286 -DE/DX = 0.0 ! ! D67 D(35,14,16,1) 15.5056 -DE/DX = 0.0 ! ! D68 D(35,14,16,8) -166.0395 -DE/DX = 0.0 ! ! D69 D(1,17,18,8) -0.5424 -DE/DX = 0.0 ! ! D70 D(1,17,18,20) -179.7129 -DE/DX = 0.0 ! ! D71 D(36,17,18,8) 178.5315 -DE/DX = 0.0 ! ! D72 D(36,17,18,20) -0.639 -DE/DX = 0.0 ! ! D73 D(8,18,20,21) 168.6734 -DE/DX = 0.0 ! ! D74 D(8,18,20,25) -11.5138 -DE/DX = 0.0 ! ! D75 D(17,18,20,21) -12.2006 -DE/DX = 0.0 ! ! D76 D(17,18,20,25) 167.6122 -DE/DX = 0.0 ! ! D77 D(18,20,21,22) 179.452 -DE/DX = 0.0 ! ! D78 D(18,20,21,37) -1.1984 -DE/DX = 0.0 ! ! D79 D(25,20,21,22) -0.3638 -DE/DX = 0.0 ! ! D80 D(25,20,21,37) 178.9858 -DE/DX = 0.0 ! ! D81 D(18,20,25,24) -179.5402 -DE/DX = 0.0 ! ! D82 D(18,20,25,40) 0.042 -DE/DX = 0.0 ! ! D83 D(21,20,25,24) 0.2776 -DE/DX = 0.0 ! ! D84 D(21,20,25,40) 179.8597 -DE/DX = 0.0 ! ! D85 D(20,21,22,23) 0.2212 -DE/DX = 0.0 ! ! D86 D(20,21,22,38) 179.8572 -DE/DX = 0.0 ! ! D87 D(37,21,22,23) -179.1392 -DE/DX = 0.0 ! ! D88 D(37,21,22,38) 0.4967 -DE/DX = 0.0 ! ! D89 D(21,22,23,19) 179.9186 -DE/DX = 0.0 ! ! D90 D(21,22,23,24) 0.0135 -DE/DX = 0.0 ! ! D91 D(38,22,23,19) 0.2821 -DE/DX = 0.0 ! ! D92 D(38,22,23,24) -179.623 -DE/DX = 0.0 ! ! D93 D(19,23,24,25) 179.9967 -DE/DX = 0.0 ! ! D94 D(19,23,24,39) 0.128 -DE/DX = 0.0 ! ! D95 D(22,23,24,25) -0.0983 -DE/DX = 0.0 ! ! D96 D(22,23,24,39) -179.967 -DE/DX = 0.0 ! ! D97 D(23,24,25,20) -0.0503 -DE/DX = 0.0 ! ! D98 D(23,24,25,40) -179.6323 -DE/DX = 0.0 ! ! D99 D(39,24,25,20) 179.8181 -DE/DX = 0.0 ! ! D100 D(39,24,25,40) 0.2361 -DE/DX = 0.0 ! ! D101 D(13,26,27,28) -179.5243 -DE/DX = 0.0 ! ! D102 D(13,26,27,41) 0.6274 -DE/DX = 0.0 ! ! D103 D(31,26,27,28) -0.0379 -DE/DX = 0.0 ! ! D104 D(31,26,27,41) -179.8861 -DE/DX = 0.0 ! ! D105 D(13,26,31,2) -0.3615 -DE/DX = 0.0 ! ! D106 D(13,26,31,30) 179.6043 -DE/DX = 0.0 ! ! D107 D(27,26,31,2) -179.8324 -DE/DX = 0.0 ! ! D108 D(27,26,31,30) 0.1334 -DE/DX = 0.0 ! ! D109 D(26,27,28,3) 179.9417 -DE/DX = 0.0 ! ! D110 D(26,27,28,29) -0.0685 -DE/DX = 0.0 ! ! D111 D(41,27,28,3) -0.2107 -DE/DX = 0.0 ! ! D112 D(41,27,28,29) 179.7791 -DE/DX = 0.0 ! ! D113 D(3,28,29,30) -179.9279 -DE/DX = 0.0 ! ! D114 D(3,28,29,42) 0.0675 -DE/DX = 0.0 ! ! D115 D(27,28,29,30) 0.0824 -DE/DX = 0.0 ! ! D116 D(27,28,29,42) -179.9223 -DE/DX = 0.0 ! ! D117 D(28,29,30,31) 0.0106 -DE/DX = 0.0 ! ! D118 D(28,29,30,43) -179.961 -DE/DX = 0.0 ! ! D119 D(42,29,30,31) -179.9847 -DE/DX = 0.0 ! ! D120 D(42,29,30,43) 0.0437 -DE/DX = 0.0 ! ! D121 D(29,30,31,2) 179.845 -DE/DX = 0.0 ! ! D122 D(29,30,31,26) -0.1214 -DE/DX = 0.0 ! ! D123 D(43,30,31,2) -0.1828 -DE/DX = 0.0 ! ! D124 D(43,30,31,26) 179.8507 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.504706D+01 0.128283D+02 0.427907D+02 x -0.487828D+01 -0.123993D+02 -0.413598D+02 y 0.393520D+00 0.100023D+01 0.333640D+01 z -0.123302D+01 -0.313402D+01 -0.104539D+02 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.435549D+03 0.645418D+02 0.718124D+02 aniso 0.262868D+03 0.389531D+02 0.433411D+02 xx 0.473217D+03 0.701236D+02 0.780230D+02 yx -0.727717D+02 -0.107837D+02 -0.119984D+02 yy 0.341238D+03 0.505663D+02 0.562626D+02 zx 0.480834D+02 0.712523D+01 0.792788D+01 zy -0.930838D+02 -0.137936D+02 -0.153474D+02 zz 0.492192D+03 0.729354D+02 0.811515D+02 ---------------------------------------------------------------------- Dipole orientation: 16 -12.81727518 -15.85584590 3.42671982 9 -4.67878743 -20.48942531 3.96838078 9 2.30005866 -17.70121998 -3.04844042 8 -6.72253653 -16.68525421 -2.86091033 7 -7.40904661 -22.12573983 -2.69245330 7 -8.55866995 -22.02068995 -4.98992139 7 -5.54248769 -25.04344832 -4.97744437 7 -11.29673176 -14.77659191 -1.04363552 7 -19.62117297 -9.75910392 -11.72825886 6 -7.37383686 -23.79619032 -6.28684817 6 -5.62397219 -23.94387511 -2.73040635 6 -8.16022804 -20.45422068 -0.63800671 6 -6.60101041 -17.95120792 -0.50276252 6 -7.72830836 -16.23088183 1.64937395 6 -6.21027295 -13.76866427 2.00841675 6 -10.46282252 -15.60266958 1.12126820 6 -14.99932579 -14.76690687 1.26580080 6 -13.86890980 -14.29795154 -1.01824143 6 -18.65442970 -10.52812988 -9.92450748 6 -15.11906790 -13.34092469 -3.31447888 6 -17.76630725 -13.25504057 -3.50609154 6 -18.93264694 -12.33339526 -5.66169683 6 -17.46137323 -11.47679280 -7.69713311 6 -14.81713130 -11.56031561 -7.53492250 6 -13.67022752 -12.48390486 -5.36588424 6 -3.80863805 -18.53204426 0.00353288 6 -1.96039046 -17.84593104 -1.75727523 6 0.55375778 -18.39581257 -1.29032268 6 1.36911343 -19.61486587 0.87515054 6 -0.44779051 -20.31085992 2.64629896 6 -2.96310430 -19.76415442 2.17793321 1 -7.85167011 -24.21131089 -8.22630209 1 -4.46799807 -24.40765588 -1.11698140 1 -8.38771208 -15.89904504 -2.97544118 1 -7.65549528 -17.30295390 3.40815504 1 -16.94687839 -14.51809262 1.80898593 1 -18.93656936 -13.93044897 -1.97006944 1 -20.97428840 -12.28309617 -5.78336191 1 -13.67560490 -10.90070720 -9.09976430 1 -11.63054454 -12.53307916 -5.24753044 1 -2.50235461 -16.88436993 -3.47448901 1 3.35390870 -20.00853558 1.17075922 1 0.06949593 -21.26822770 4.37836196 1 -8.00658816 -21.49477632 1.13087243 1 -10.14236990 -20.00458659 -0.95304234 1 -6.17852673 -12.66269472 0.26886579 1 -7.07121293 -12.62390062 3.49305031 1 -4.26800270 -14.18148818 2.56350266 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.504706D+01 0.128283D+02 0.427907D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.504706D+01 0.128283D+02 0.427907D+02 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.435549D+03 0.645418D+02 0.718124D+02 aniso 0.262868D+03 0.389531D+02 0.433411D+02 xx 0.476000D+03 0.705359D+02 0.784817D+02 yx -0.595145D+02 -0.881914D+01 -0.981261D+01 yy 0.319878D+03 0.474010D+02 0.527407D+02 zx 0.570900D+02 0.845986D+01 0.941286D+01 zy -0.767779D+02 -0.113773D+02 -0.126590D+02 zz 0.510771D+03 0.756884D+02 0.842147D+02 ---------------------------------------------------------------------- 1\1\GINC-JACOL-X399-AORUS-GAMING-7\Freq\RB3LYP\6-311++G(d,p)\C22H17F2N 5O1S1\JACOL\16-Feb-2024\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check Ge nChk RB3LYP/6-311++G(d,p) Freq\\gaussian input\\0,1\S,-2.9346753389,8. 0801482055,6.7669978972\F,-1.99003133,10.8033424016,2.7254717754\F,2.4 298458405,9.2692558966,-0.0519811325\O,1.1115965226,8.452817934,4.4967 419713\N,1.1092757349,11.3026807369,5.0505751215\N,2.1294243848,11.115 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