Entering Gaussian System, Link 0=g16 Input=Isavuconazole_GALJUC_2113413_B3LYP_6311Gdp_opt_n-hexane.com Output=Isavuconazole_GALJUC_2113413_B3LYP_6311Gdp_opt_n-hexane.log Initial command: /opt/g16/l1.exe "/tmp/Gau-104890.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= 104892. 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 16-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=n-hexane) ------------------------------------------------------------------ 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=142,74=-5/1,2,3; 4//1; 5/5=2,38=5,53=142/2; 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=142,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=142/2; 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 : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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 = 0.01062 SCF Done: E(RB3LYP) = -1795.81333352 A.U. after 17 cycles NFock= 17 Conv=0.30D-08 -V/T= 2.0034 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.91259 -24.71489 -24.70311 -19.13769 -14.41039 Alpha occ. eigenvalues -- -14.34705 -14.34547 -14.32473 -14.31325 -10.28356 Alpha occ. eigenvalues -- -10.27809 -10.27754 -10.27153 -10.24579 -10.24392 Alpha occ. eigenvalues -- -10.23695 -10.23340 -10.23094 -10.22330 -10.22330 Alpha occ. eigenvalues -- -10.22252 -10.22250 -10.22084 -10.21189 -10.21069 Alpha occ. eigenvalues -- -10.20995 -10.20739 -10.20647 -10.20270 -10.20256 Alpha occ. eigenvalues -- -10.18177 -7.99880 -5.96143 -5.95776 -5.95513 Alpha occ. eigenvalues -- -1.25118 -1.24244 -1.09084 -1.05508 -1.00147 Alpha occ. eigenvalues -- -0.92686 -0.91757 -0.89823 -0.89573 -0.85765 Alpha occ. eigenvalues -- -0.84197 -0.83141 -0.81718 -0.79572 -0.78259 Alpha occ. eigenvalues -- -0.77640 -0.75725 -0.74912 -0.69227 -0.67851 Alpha occ. eigenvalues -- -0.66358 -0.65346 -0.64537 -0.63664 -0.62487 Alpha occ. eigenvalues -- -0.61145 -0.60872 -0.57941 -0.57787 -0.56441 Alpha occ. eigenvalues -- -0.55615 -0.55336 -0.53996 -0.53415 -0.51524 Alpha occ. eigenvalues -- -0.50822 -0.49991 -0.49802 -0.48977 -0.48397 Alpha occ. eigenvalues -- -0.47791 -0.47704 -0.46798 -0.46093 -0.46002 Alpha occ. eigenvalues -- -0.45360 -0.45239 -0.44670 -0.44611 -0.44040 Alpha occ. eigenvalues -- -0.43197 -0.42581 -0.41885 -0.41787 -0.40679 Alpha occ. eigenvalues -- -0.40190 -0.39719 -0.39412 -0.38820 -0.38241 Alpha occ. eigenvalues -- -0.37845 -0.37734 -0.37019 -0.36727 -0.35939 Alpha occ. eigenvalues -- -0.34936 -0.34212 -0.31929 -0.31723 -0.30527 Alpha occ. eigenvalues -- -0.30350 -0.30103 -0.29121 -0.28855 -0.28497 Alpha occ. eigenvalues -- -0.27439 -0.26546 -0.25135 Alpha virt. eigenvalues -- -0.08451 -0.05800 -0.04725 -0.03957 -0.02934 Alpha virt. eigenvalues -- -0.02339 -0.01877 -0.01173 -0.00513 -0.00058 Alpha virt. eigenvalues -- 0.00167 0.00512 0.00781 0.01130 0.01563 Alpha virt. eigenvalues -- 0.01654 0.02077 0.02186 0.02351 0.02595 Alpha virt. eigenvalues -- 0.02840 0.03161 0.03865 0.03966 0.04222 Alpha virt. eigenvalues -- 0.04775 0.04967 0.05087 0.05401 0.05744 Alpha virt. eigenvalues -- 0.06145 0.06453 0.06851 0.07099 0.07347 Alpha virt. eigenvalues -- 0.07481 0.07837 0.07904 0.08192 0.08464 Alpha virt. eigenvalues -- 0.08591 0.08849 0.09395 0.09596 0.09661 Alpha virt. eigenvalues -- 0.09909 0.10083 0.10261 0.10406 0.10581 Alpha virt. eigenvalues -- 0.10863 0.11222 0.11418 0.11803 0.11901 Alpha virt. eigenvalues -- 0.12219 0.12243 0.12331 0.12475 0.12522 Alpha virt. eigenvalues -- 0.12890 0.12983 0.13046 0.13182 0.13403 Alpha virt. eigenvalues -- 0.13656 0.13834 0.13862 0.14220 0.14518 Alpha virt. eigenvalues -- 0.14679 0.14756 0.15045 0.15315 0.15468 Alpha virt. eigenvalues -- 0.15675 0.15760 0.16107 0.16115 0.16459 Alpha virt. eigenvalues -- 0.16740 0.16949 0.17070 0.17286 0.17616 Alpha virt. eigenvalues -- 0.18042 0.18269 0.18380 0.18489 0.18559 Alpha virt. eigenvalues -- 0.18870 0.19113 0.19521 0.19699 0.20080 Alpha virt. eigenvalues -- 0.20248 0.20385 0.20534 0.20646 0.20923 Alpha virt. eigenvalues -- 0.21483 0.21672 0.21768 0.22023 0.22363 Alpha virt. eigenvalues -- 0.22602 0.22876 0.22943 0.23282 0.23448 Alpha virt. eigenvalues -- 0.24124 0.24296 0.24403 0.24539 0.24628 Alpha virt. eigenvalues -- 0.24951 0.25018 0.25303 0.25481 0.25677 Alpha virt. eigenvalues -- 0.26072 0.26181 0.26285 0.26633 0.26820 Alpha virt. eigenvalues -- 0.26935 0.27023 0.27156 0.27518 0.27690 Alpha virt. eigenvalues -- 0.27794 0.27917 0.28278 0.28589 0.28671 Alpha virt. eigenvalues -- 0.29045 0.29388 0.29621 0.29798 0.29973 Alpha virt. eigenvalues -- 0.30202 0.30472 0.30633 0.30828 0.31189 Alpha virt. eigenvalues -- 0.31336 0.31517 0.31926 0.32041 0.32444 Alpha virt. eigenvalues -- 0.32558 0.32941 0.33381 0.33646 0.34230 Alpha virt. eigenvalues -- 0.34338 0.34447 0.34875 0.35050 0.35445 Alpha virt. eigenvalues -- 0.35982 0.36065 0.36318 0.36623 0.36861 Alpha virt. eigenvalues -- 0.37351 0.37510 0.38202 0.38319 0.38752 Alpha virt. eigenvalues -- 0.38932 0.39641 0.40189 0.40719 0.41037 Alpha virt. eigenvalues -- 0.41170 0.41510 0.42240 0.42492 0.42607 Alpha virt. eigenvalues -- 0.43208 0.44048 0.44232 0.44442 0.44923 Alpha virt. eigenvalues -- 0.45233 0.45733 0.45856 0.46948 0.47202 Alpha virt. eigenvalues -- 0.47976 0.48780 0.49081 0.49621 0.50637 Alpha virt. eigenvalues -- 0.50791 0.51967 0.52046 0.52491 0.53328 Alpha virt. eigenvalues -- 0.53791 0.54100 0.54469 0.54857 0.55276 Alpha virt. eigenvalues -- 0.56427 0.56629 0.57078 0.57594 0.57753 Alpha virt. eigenvalues -- 0.58315 0.58435 0.58817 0.59284 0.59675 Alpha virt. eigenvalues -- 0.59691 0.60648 0.60695 0.61243 0.61677 Alpha virt. eigenvalues -- 0.61905 0.62850 0.62948 0.63172 0.63615 Alpha virt. eigenvalues -- 0.64197 0.64404 0.64730 0.65437 0.65972 Alpha virt. eigenvalues -- 0.66094 0.66169 0.66502 0.66883 0.67809 Alpha virt. eigenvalues -- 0.68127 0.68638 0.69153 0.69626 0.70098 Alpha virt. eigenvalues -- 0.70288 0.70872 0.71452 0.71855 0.72120 Alpha virt. eigenvalues -- 0.72298 0.72966 0.73837 0.74334 0.74493 Alpha virt. eigenvalues -- 0.75039 0.75798 0.75906 0.76377 0.76561 Alpha virt. eigenvalues -- 0.76771 0.77526 0.77776 0.78324 0.78649 Alpha virt. eigenvalues -- 0.79364 0.79944 0.80479 0.80577 0.81459 Alpha virt. eigenvalues -- 0.81880 0.82823 0.83024 0.83434 0.84218 Alpha virt. eigenvalues -- 0.84590 0.85112 0.85693 0.86043 0.87038 Alpha virt. eigenvalues -- 0.87443 0.87869 0.88432 0.88690 0.88951 Alpha virt. eigenvalues -- 0.89196 0.89546 0.89934 0.90416 0.91053 Alpha virt. eigenvalues -- 0.91434 0.91719 0.92739 0.93829 0.93983 Alpha virt. eigenvalues -- 0.94016 0.94809 0.94994 0.95302 0.95721 Alpha virt. eigenvalues -- 0.96021 0.96621 0.97185 0.97483 0.98458 Alpha virt. eigenvalues -- 0.99059 0.99339 0.99441 0.99746 1.00095 Alpha virt. eigenvalues -- 1.01172 1.01813 1.02306 1.02970 1.03327 Alpha virt. eigenvalues -- 1.03795 1.04212 1.04866 1.05020 1.05421 Alpha virt. eigenvalues -- 1.05909 1.06618 1.06771 1.07271 1.07909 Alpha virt. eigenvalues -- 1.08416 1.09103 1.10897 1.11165 1.12582 Alpha virt. eigenvalues -- 1.12634 1.13288 1.13971 1.14636 1.15418 Alpha virt. eigenvalues -- 1.17099 1.17902 1.18669 1.19443 1.21910 Alpha virt. eigenvalues -- 1.22595 1.24398 1.24660 1.26203 1.27022 Alpha virt. eigenvalues -- 1.27729 1.27990 1.28841 1.29024 1.29642 Alpha virt. eigenvalues -- 1.30863 1.31383 1.32480 1.33351 1.33811 Alpha virt. eigenvalues -- 1.34198 1.35842 1.36094 1.38195 1.39655 Alpha virt. eigenvalues -- 1.40551 1.42195 1.42577 1.43796 1.44063 Alpha virt. eigenvalues -- 1.45048 1.45174 1.46171 1.46595 1.47872 Alpha virt. eigenvalues -- 1.48567 1.49163 1.50189 1.50375 1.50764 Alpha virt. eigenvalues -- 1.51027 1.51490 1.51723 1.52883 1.53319 Alpha virt. eigenvalues -- 1.54011 1.54336 1.54976 1.55217 1.56555 Alpha virt. eigenvalues -- 1.56728 1.57083 1.57312 1.59070 1.59720 Alpha virt. eigenvalues -- 1.60080 1.60767 1.61055 1.61876 1.62206 Alpha virt. eigenvalues -- 1.62459 1.63206 1.64571 1.64936 1.66012 Alpha virt. eigenvalues -- 1.66755 1.67195 1.67974 1.68517 1.68892 Alpha virt. eigenvalues -- 1.69118 1.69515 1.70326 1.71054 1.71710 Alpha virt. eigenvalues -- 1.72418 1.73045 1.73437 1.73934 1.74448 Alpha virt. eigenvalues -- 1.75119 1.75420 1.75952 1.76584 1.76914 Alpha virt. eigenvalues -- 1.78134 1.78595 1.79515 1.80994 1.81299 Alpha virt. eigenvalues -- 1.81761 1.83111 1.84568 1.86334 1.86966 Alpha virt. eigenvalues -- 1.87807 1.88252 1.89970 1.90237 1.90759 Alpha virt. eigenvalues -- 1.91007 1.91691 1.92235 1.92584 1.94002 Alpha virt. eigenvalues -- 1.94305 1.95358 1.95493 1.96091 1.96283 Alpha virt. eigenvalues -- 1.96971 1.97778 1.98038 1.99184 1.99959 Alpha virt. eigenvalues -- 2.00992 2.02068 2.03974 2.04552 2.05029 Alpha virt. eigenvalues -- 2.05329 2.07061 2.07480 2.07875 2.08690 Alpha virt. eigenvalues -- 2.09170 2.09298 2.09550 2.10560 2.11439 Alpha virt. eigenvalues -- 2.12225 2.13008 2.13718 2.14071 2.14811 Alpha virt. eigenvalues -- 2.17165 2.17420 2.19898 2.20469 2.21645 Alpha virt. eigenvalues -- 2.21916 2.24656 2.24737 2.26290 2.26868 Alpha virt. eigenvalues -- 2.28347 2.29925 2.30452 2.31173 2.33312 Alpha virt. eigenvalues -- 2.33753 2.34451 2.35130 2.36447 2.37410 Alpha virt. eigenvalues -- 2.39905 2.40655 2.41266 2.42597 2.43531 Alpha virt. eigenvalues -- 2.44770 2.45023 2.45188 2.46147 2.47407 Alpha virt. eigenvalues -- 2.50022 2.52458 2.53483 2.55468 2.56630 Alpha virt. eigenvalues -- 2.58940 2.60185 2.60845 2.61295 2.61723 Alpha virt. eigenvalues -- 2.62051 2.62950 2.63289 2.63367 2.64411 Alpha virt. eigenvalues -- 2.64744 2.66137 2.67059 2.67296 2.68636 Alpha virt. eigenvalues -- 2.69602 2.70069 2.70473 2.70798 2.71929 Alpha virt. eigenvalues -- 2.73250 2.73413 2.74452 2.75397 2.75534 Alpha virt. eigenvalues -- 2.75991 2.76338 2.77423 2.77808 2.78047 Alpha virt. eigenvalues -- 2.79539 2.80032 2.80252 2.81424 2.81804 Alpha virt. eigenvalues -- 2.82426 2.83171 2.83785 2.84793 2.85242 Alpha virt. eigenvalues -- 2.86403 2.88146 2.88324 2.90191 2.90323 Alpha virt. eigenvalues -- 2.90798 2.91823 2.92839 2.93179 2.93633 Alpha virt. eigenvalues -- 2.94738 2.96438 2.97091 2.97542 2.98817 Alpha virt. eigenvalues -- 2.99652 3.00265 3.01216 3.01733 3.05114 Alpha virt. eigenvalues -- 3.06377 3.06534 3.07609 3.07862 3.08869 Alpha virt. eigenvalues -- 3.10081 3.12748 3.13559 3.13913 3.16820 Alpha virt. eigenvalues -- 3.17925 3.18591 3.19346 3.19812 3.20498 Alpha virt. eigenvalues -- 3.22672 3.23948 3.25252 3.26648 3.29656 Alpha virt. eigenvalues -- 3.34299 3.35697 3.37007 3.40321 3.41742 Alpha virt. eigenvalues -- 3.42947 3.46719 3.49099 3.51445 3.53482 Alpha virt. eigenvalues -- 3.54246 3.54849 3.56914 3.58592 3.60699 Alpha virt. eigenvalues -- 3.65621 3.68081 3.68434 3.69694 3.74222 Alpha virt. eigenvalues -- 3.77844 3.78544 3.79856 3.80398 3.82039 Alpha virt. eigenvalues -- 3.82240 3.84291 3.85465 3.88098 3.90598 Alpha virt. eigenvalues -- 3.91381 3.94559 3.95207 3.97388 3.97561 Alpha virt. eigenvalues -- 3.97893 3.98330 4.00646 4.01478 4.03122 Alpha virt. eigenvalues -- 4.05071 4.05942 4.07121 4.08600 4.12675 Alpha virt. eigenvalues -- 4.12931 4.14465 4.16933 4.19039 4.19656 Alpha virt. eigenvalues -- 4.23328 4.24703 4.35735 4.45775 4.48333 Alpha virt. eigenvalues -- 4.59129 4.61528 4.65421 4.81255 4.81975 Alpha virt. eigenvalues -- 4.84056 4.85998 4.88128 5.06456 5.10104 Alpha virt. eigenvalues -- 5.21505 5.43861 5.52363 5.72988 6.34026 Alpha virt. eigenvalues -- 6.38034 6.44745 6.51383 6.71022 6.80359 Alpha virt. eigenvalues -- 8.03240 17.29657 17.47817 17.52815 23.55460 Alpha virt. eigenvalues -- 23.58480 23.74841 23.76149 23.84734 23.85053 Alpha virt. eigenvalues -- 23.87818 23.90094 23.91984 23.93336 23.93970 Alpha virt. eigenvalues -- 23.95053 23.98892 24.00424 24.00683 24.04395 Alpha virt. eigenvalues -- 24.07690 24.07911 24.08869 24.15546 24.16550 Alpha virt. eigenvalues -- 24.45382 35.48741 35.54336 35.63688 35.69054 Alpha virt. eigenvalues -- 35.88696 50.01716 66.80082 66.82859 189.21481 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 19.123023 0.000897 0.000009 -0.026939 -0.027854 0.014073 2 F 0.000897 9.002365 0.000142 -0.000973 -0.004029 0.000388 3 F 0.000009 0.000142 9.134713 0.000598 0.000598 0.000099 4 O -0.026939 -0.000973 0.000598 7.872810 0.010264 0.016505 5 N -0.027854 -0.004029 0.000598 0.010264 7.349630 0.108484 6 N 0.014073 0.000388 0.000099 0.016505 0.108484 6.965953 7 N -0.001266 -0.000441 0.000342 -0.004251 0.059975 -0.041833 8 N -0.148360 -0.000374 -0.000024 0.070043 0.001228 -0.008416 9 N 0.000049 0.000000 0.000000 -0.000000 -0.000000 0.000000 10 C 0.005049 -0.001738 0.000535 0.000497 -0.094786 0.196719 11 C 0.013140 0.010365 -0.006272 0.004389 -0.151827 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0.034358 -0.000630 28 C -5.552210 0.000984 -0.007792 -0.119383 0.016931 -0.000088 29 C 4.368120 -0.000517 0.011869 0.053988 0.020119 0.000004 30 C -11.529306 0.000140 0.007529 -0.052561 0.130410 0.000110 31 C 28.333440 -0.003686 -0.015678 0.267133 0.061965 0.000562 32 H -0.003686 0.491255 0.000428 -0.002676 -0.000380 -0.000002 33 H -0.015678 0.000428 0.523722 0.003850 0.006337 -0.000066 34 H 0.267133 -0.002676 0.003850 0.798285 0.045702 -0.001336 35 H 0.061965 -0.000380 0.006337 0.045702 0.743613 -0.000288 36 H 0.000562 -0.000002 -0.000066 -0.001336 -0.000288 0.459476 37 H 0.000195 -0.000004 0.000014 0.000939 -0.000051 -0.011706 38 H -0.000014 0.000003 0.000000 -0.000299 0.000019 0.001942 39 H -0.000077 -0.000035 0.000005 0.001845 0.000152 -0.000426 40 H -0.007657 0.000307 -0.000115 -0.066510 -0.006452 0.001738 41 H 0.026760 0.000525 -0.004305 -0.049240 -0.009553 0.000053 42 H 0.099050 -0.000010 -0.000258 0.000623 -0.000817 0.000000 43 H -0.469599 0.000005 0.000159 -0.000934 -0.001467 0.000000 44 H 0.262521 -0.000084 -0.019931 0.006034 -0.028595 0.000637 45 H -0.159864 -0.001032 0.003283 -0.007834 0.031121 0.002028 46 H -0.023738 -0.000086 0.000415 0.028754 0.020437 0.000054 47 H -0.020317 0.000022 -0.000437 -0.012264 -0.043701 0.000032 48 H 0.052383 0.000026 -0.001424 -0.009089 -0.006116 0.000452 37 38 39 40 41 42 1 S 0.038567 -0.001520 -0.000232 0.001842 -0.001751 -0.000016 2 F -0.000002 0.000000 -0.000000 0.000048 0.000693 0.001361 3 F 0.000000 0.000000 -0.000000 0.000005 -0.027687 -0.024225 4 O -0.000132 0.000037 0.000192 0.001275 0.009788 -0.000081 5 N -0.000159 0.000025 0.000163 -0.001366 0.003791 0.000305 6 N 0.000148 0.000009 0.000117 -0.002594 -0.012118 0.000319 7 N -0.000014 -0.000000 0.000001 -0.000042 0.002087 -0.000178 8 N -0.001606 -0.000609 -0.001563 0.014109 -0.005418 -0.000004 9 N 0.000220 -0.000652 0.000445 -0.000551 -0.000000 0.000000 10 C -0.000011 0.000003 -0.000047 0.001506 -0.004213 0.000013 11 C 0.000213 -0.000002 0.000069 -0.001501 -0.009716 0.000692 12 C 0.000444 -0.000204 0.001075 -0.019340 0.002089 -0.002183 13 C 0.003157 0.000009 -0.002662 0.072289 0.045255 0.013646 14 C 0.000657 0.000166 0.003097 -0.026122 -0.011026 -0.003445 15 C -0.001638 0.000109 -0.000781 0.028611 0.021648 0.001865 16 C -0.030498 0.000762 -0.000870 0.003029 0.008192 0.002070 17 C -0.083114 0.022428 -0.001458 0.095226 0.004256 0.000037 18 C 0.027657 -0.016940 -0.002297 -0.034953 -0.006100 0.000014 19 C 0.012750 -0.084730 -0.097584 0.040987 0.000056 -0.000000 20 C -0.030363 0.034455 0.068132 -0.133316 -0.003010 0.000010 21 C 0.405334 -0.031611 0.031653 -0.026262 -0.000286 0.000002 22 C 0.035138 0.305049 0.072978 -0.044168 -0.000226 0.000000 23 C -0.013484 -0.002778 -0.013118 -0.095703 -0.000192 -0.000000 24 C -0.038221 0.056100 0.235433 0.148011 0.001199 -0.000007 25 C 0.011213 0.022195 -0.004074 0.375201 0.000573 -0.000029 26 C 0.000444 -0.000059 -0.000889 -0.003522 -0.025046 0.100719 27 C 0.000097 0.000009 0.000048 0.005411 0.571358 -0.114911 28 C -0.000015 0.000002 -0.000006 0.004807 -0.197704 -0.217580 29 C 0.000002 -0.000000 -0.000013 -0.000308 -0.231280 0.592809 30 C 0.000002 0.000001 0.000017 0.000244 0.151302 -0.152796 31 C 0.000195 -0.000014 -0.000077 -0.007657 0.026760 0.099050 32 H -0.000004 0.000003 -0.000035 0.000307 0.000525 -0.000010 33 H 0.000014 0.000000 0.000005 -0.000115 -0.004305 -0.000258 34 H 0.000939 -0.000299 0.001845 -0.066510 -0.049240 0.000623 35 H -0.000051 0.000019 0.000152 -0.006452 -0.009553 -0.000817 36 H -0.011706 0.001942 -0.000426 0.001738 0.000053 0.000000 37 H 0.579339 -0.030645 0.004205 -0.008321 0.000005 0.000000 38 H -0.030645 0.512763 -0.004841 0.005029 -0.000001 0.000000 39 H 0.004205 -0.004841 0.513653 -0.034186 -0.000094 0.000000 40 H -0.008321 0.005029 -0.034186 0.597291 0.003322 -0.000004 41 H 0.000005 -0.000001 -0.000094 0.003322 0.515487 -0.006534 42 H 0.000000 0.000000 0.000000 -0.000004 -0.006534 0.500936 43 H -0.000000 0.000000 -0.000000 0.000012 0.003973 -0.021340 44 H -0.000025 -0.000017 -0.000026 0.000128 0.002527 -0.000019 45 H -0.002064 0.000157 0.000131 -0.004108 -0.002043 -0.000221 46 H 0.000191 -0.000045 0.000521 -0.009886 -0.009123 -0.000025 47 H -0.000267 0.000027 -0.000147 0.004492 0.002172 0.000172 48 H -0.000050 0.000003 -0.000010 0.000740 0.003987 -0.000619 43 44 45 46 47 48 1 S 0.000159 -0.020107 -0.117447 0.012717 -0.023763 -0.017818 2 F -0.016490 -0.015951 -0.002541 -0.001964 0.002026 -0.002790 3 F 0.001657 -0.000027 -0.000116 0.000007 -0.000125 -0.000448 4 O -0.000305 0.007042 0.002658 0.007808 -0.001064 0.001137 5 N -0.001967 -0.077997 0.043930 -0.003797 0.000568 0.002608 6 N -0.000737 -0.001814 -0.016390 0.001634 -0.000286 -0.001046 7 N -0.000022 0.002501 0.009431 -0.000027 0.000062 0.000249 8 N -0.000090 -0.005685 0.021281 0.020198 -0.009297 0.014432 9 N -0.000000 -0.000000 -0.000005 0.000003 -0.000000 0.000000 10 C -0.000110 -0.022625 -0.013382 -0.000650 0.000254 0.000205 11 C 0.002194 -0.029944 0.033908 0.001874 -0.001457 -0.005214 12 C -0.002889 0.447877 0.512901 0.020459 -0.016879 -0.039246 13 C 0.016674 -0.065237 -0.240395 -0.101826 0.021847 -0.080544 14 C -0.004843 -0.177260 0.188634 0.065490 -0.079606 -0.123136 15 C 0.003216 0.025858 -0.040683 0.386988 0.493960 0.465390 16 C -0.011565 0.086230 0.008453 -0.036200 0.039368 -0.016195 17 C 0.000047 0.035339 0.130240 -0.026359 0.040077 0.010180 18 C -0.000833 -0.101915 -0.099665 0.048891 -0.109220 0.024284 19 C 0.000000 0.000069 0.002081 -0.000439 0.000107 -0.000031 20 C -0.000034 -0.006590 0.015330 0.010637 -0.003901 0.001010 21 C -0.000022 -0.003868 0.011556 0.005688 -0.003870 0.001402 22 C -0.000001 -0.000974 0.004593 0.001264 0.000378 -0.000050 23 C 0.000001 0.000385 0.001320 0.001592 -0.000459 -0.000336 24 C 0.000021 0.000365 0.004202 -0.009470 0.002414 -0.000857 25 C 0.000078 0.001128 -0.039458 0.006726 -0.002406 -0.004719 26 C 0.005505 0.004933 -0.142174 -0.070574 0.049374 0.034300 27 C 0.087725 0.002187 -0.021897 0.017861 0.001597 0.016940 28 C 0.097258 -0.010881 0.027479 0.000168 0.005585 -0.030391 29 C -0.213492 0.032037 -0.019832 0.004532 -0.001557 0.003922 30 C 0.784490 -0.049276 0.022674 -0.011459 -0.003594 0.057833 31 C -0.469599 0.262521 -0.159864 -0.023738 -0.020317 0.052383 32 H 0.000005 -0.000084 -0.001032 -0.000086 0.000022 0.000026 33 H 0.000159 -0.019931 0.003283 0.000415 -0.000437 -0.001424 34 H -0.000934 0.006034 -0.007834 0.028754 -0.012264 -0.009089 35 H -0.001467 -0.028595 0.031121 0.020437 -0.043701 -0.006116 36 H 0.000000 0.000637 0.002028 0.000054 0.000032 0.000452 37 H -0.000000 -0.000025 -0.002064 0.000191 -0.000267 -0.000050 38 H 0.000000 -0.000017 0.000157 -0.000045 0.000027 0.000003 39 H -0.000000 -0.000026 0.000131 0.000521 -0.000147 -0.000010 40 H 0.000012 0.000128 -0.004108 -0.009886 0.004492 0.000740 41 H 0.003973 0.002527 -0.002043 -0.009123 0.002172 0.003987 42 H -0.021340 -0.000019 -0.000221 -0.000025 0.000172 -0.000619 43 H 0.510825 -0.001574 0.000599 -0.000142 0.000281 -0.000483 44 H -0.001574 0.582290 -0.075554 -0.002831 0.004009 0.000548 45 H 0.000599 -0.075554 0.625406 0.003221 -0.004840 -0.000170 46 H -0.000142 -0.002831 0.003221 0.498511 -0.035964 -0.029555 47 H 0.000281 0.004009 -0.004840 -0.035964 0.567197 -0.025069 48 H -0.000483 0.000548 -0.000170 -0.029555 -0.025069 0.548399 Mulliken charges: 1 1 S -0.340888 2 F -0.120753 3 F -0.165618 4 O -0.009584 5 N 0.184673 6 N 0.013122 7 N -0.147647 8 N 0.434599 9 N -0.195434 10 C -0.046289 11 C -0.155628 12 C -1.255681 13 C 0.414154 14 C -0.056283 15 C -0.801807 16 C 0.327603 17 C -0.096686 18 C -0.563222 19 C -1.805307 20 C 0.855475 21 C -0.376843 22 C -0.647592 23 C 2.211528 24 C -0.731479 25 C 0.065386 26 C 0.932424 27 C -0.059403 28 C -0.523060 29 C 0.129123 30 C -0.248965 31 C -0.959122 32 H 0.189649 33 H 0.209398 34 H 0.334661 35 H 0.256986 36 H 0.304053 37 H 0.131458 38 H 0.213663 39 H 0.231505 40 H 0.121326 41 H 0.235567 42 H 0.230654 43 H 0.234063 44 H 0.214161 45 H 0.305098 46 H 0.207519 47 H 0.164468 48 H 0.154976 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.340888 2 F -0.120753 3 F -0.165618 4 O 0.325077 5 N 0.184673 6 N 0.013122 7 N -0.147647 8 N 0.434599 9 N -0.195434 10 C 0.143361 11 C 0.053770 12 C -0.736422 13 C 0.414154 14 C 0.200702 15 C -0.274844 16 C 0.327603 17 C 0.207367 18 C -0.563222 19 C -1.805307 20 C 0.855475 21 C -0.245385 22 C -0.433929 23 C 2.211528 24 C -0.499974 25 C 0.186712 26 C 0.932424 27 C 0.176164 28 C -0.523060 29 C 0.359778 30 C -0.014903 31 C -0.959122 Electronic spatial extent (au): = 100226.8832 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -9.8007 Y= 0.6077 Z= -2.9435 Tot= 10.2512 Quadrupole moment (field-independent basis, Debye-Ang): XX= -205.1068 YY= -201.6414 ZZ= -233.4494 XY= -79.3001 XZ= -73.7979 YZ= -5.1868 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.2924 YY= 11.7578 ZZ= -20.0502 XY= -79.3001 XZ= -73.7979 YZ= -5.1868 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -291.0844 YYY= -5241.6482 ZZZ= -3911.5607 XYY= -840.6741 XXY= -1714.1020 XXZ= -1218.4443 XZZ= -861.9914 YZZ= -1562.5188 YYZ= -1216.3626 XYZ= -441.9563 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4142.2129 YYYY= -96437.1499 ZZZZ= -59244.2475 XXXY= -2118.3962 XXXZ= -2718.0968 YYYX= -10102.4330 YYYZ= -27612.0536 ZZZX= -11074.9326 ZZZY= -23913.1697 XXYY= -16516.7677 XXZZ= -10884.2834 YYZZ= -22018.0987 XXYZ= -8488.9780 YYXZ= -4018.6908 ZZXY= -4478.1986 N-N= 3.101587389046D+03 E-N=-1.041114021498D+04 KE= 1.789727758216D+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 0.000424091 -0.000290000 0.000252069 2 9 0.000234529 -0.000062129 -0.000124078 3 9 0.001761264 -0.000552228 -0.000995195 4 8 0.001423780 -0.000007677 0.000420236 5 7 0.000534669 0.001119278 -0.001120026 6 7 0.000467581 0.000847496 -0.000688210 7 7 0.001143318 0.000041740 0.000709424 8 7 0.000827845 0.000050731 -0.000334218 9 7 0.000471081 -0.000281450 0.000411833 10 6 0.001438641 0.000097010 0.001091386 11 6 -0.002556677 -0.001543801 -0.000152989 12 6 -0.001256672 -0.000526332 -0.000107522 13 6 -0.000968453 0.000362933 -0.000492452 14 6 -0.000039133 0.000144102 0.000036401 15 6 0.000094789 0.000052884 -0.000100538 16 6 -0.000715887 0.000228611 0.000172251 17 6 -0.000068073 0.000008594 -0.000022237 18 6 -0.000248567 0.000145965 -0.000071871 19 6 -0.000751054 0.000470602 -0.000720703 20 6 -0.000130495 0.000012425 -0.000098187 21 6 -0.000337529 0.000252553 0.000424159 22 6 -0.000067200 -0.000029592 0.000735052 23 6 -0.000163092 0.000101154 -0.000113062 24 6 0.000767417 -0.000331936 -0.000341438 25 6 0.000220783 -0.000060323 -0.000197898 26 6 -0.000088488 0.000139047 0.000177347 27 6 0.000271596 0.000031803 -0.000200106 28 6 -0.002252522 0.000714218 0.001369960 29 6 0.000333088 -0.000109158 -0.000218099 30 6 -0.000124449 -0.000002043 0.000144692 31 6 0.000020085 0.000025421 -0.000144349 32 1 0.000121376 0.000028422 0.000072614 33 1 -0.000096495 -0.000088096 0.000173469 34 1 -0.000642593 -0.000740743 0.000331998 35 1 0.000209177 -0.000180125 0.000096620 36 1 -0.000145953 0.000090063 0.000020326 37 1 0.000099190 -0.000178799 0.000061109 38 1 -0.000237784 0.000111015 -0.000073938 39 1 -0.000088338 0.000034807 -0.000200609 40 1 0.000172168 -0.000129970 0.000062613 41 1 -0.000039760 -0.000056529 -0.000216951 42 1 -0.000202183 0.000085312 -0.000015355 43 1 0.000132406 -0.000007652 -0.000145736 44 1 0.000302978 -0.000112616 0.000270686 45 1 -0.000242204 0.000100948 -0.000189696 46 1 -0.000023309 -0.000165339 0.000021420 47 1 0.000091489 0.000173182 0.000038076 48 1 -0.000076431 -0.000013777 -0.000008278 ------------------------------------------------------------------- Cartesian Forces: Max 0.002556677 RMS 0.000549252 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002194812 RMS 0.000343331 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=-1.70979141D-04 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02775728 RMS(Int)= 0.00016864 Iteration 2 RMS(Cart)= 0.00029137 RMS(Int)= 0.00000147 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000147 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31318 -0.00021 0.00000 -0.00070 -0.00070 3.31248 R2 3.26319 -0.00037 0.00000 -0.00118 -0.00118 3.26201 R3 2.58693 -0.00027 0.00000 -0.00053 -0.00053 2.58640 R4 2.55770 0.00209 0.00000 0.00385 0.00385 2.56155 R5 2.66805 0.00119 0.00000 0.00273 0.00273 2.67077 R6 1.83800 0.00069 0.00000 0.00131 0.00131 1.83931 R7 2.56879 0.00095 0.00000 0.00164 0.00164 2.57043 R8 2.55691 -0.00160 0.00000 -0.00307 -0.00307 2.55384 R9 2.74305 0.00116 0.00000 0.00305 0.00305 2.74610 R10 2.49699 0.00005 0.00000 0.00012 0.00012 2.49711 R11 2.57352 0.00009 0.00000 0.00034 0.00034 2.57385 R12 2.49332 0.00219 0.00000 0.00359 0.00359 2.49692 R13 2.45905 0.00025 0.00000 0.00039 0.00039 2.45944 R14 2.61489 0.00021 0.00000 0.00046 0.00046 2.61535 R15 2.18417 0.00069 0.00000 0.00053 0.00053 2.18470 R16 2.03936 0.00014 0.00000 0.00040 0.00040 2.03976 R17 2.03896 -0.00011 0.00000 -0.00030 -0.00030 2.03866 R18 2.95366 0.00000 0.00000 0.00001 0.00001 2.95367 R19 2.06009 -0.00037 0.00000 -0.00106 -0.00106 2.05903 R20 2.05776 -0.00018 0.00000 -0.00051 -0.00051 2.05725 R21 2.97926 -0.00035 0.00000 -0.00137 -0.00137 2.97790 R22 2.89648 0.00041 0.00000 0.00142 0.00142 2.89789 R23 2.91430 -0.00001 0.00000 -0.00005 -0.00005 2.91425 R24 2.85422 -0.00009 0.00000 -0.00029 -0.00029 2.85393 R25 2.06305 -0.00029 0.00000 -0.00083 -0.00083 2.06222 R26 2.06083 0.00008 0.00000 0.00022 0.00022 2.06105 R27 2.06388 -0.00016 0.00000 -0.00047 -0.00047 2.06342 R28 2.06202 0.00000 0.00000 0.00001 0.00001 2.06203 R29 2.59034 0.00005 0.00000 0.00011 0.00010 2.59045 R30 2.03705 0.00008 0.00000 0.00021 0.00021 2.03726 R31 2.78457 -0.00005 0.00000 -0.00014 -0.00014 2.78444 R32 2.70245 -0.00046 0.00000 -0.00111 -0.00111 2.70134 R33 2.65241 0.00049 0.00000 0.00108 0.00108 2.65350 R34 2.65080 0.00057 0.00000 0.00126 0.00126 2.65206 R35 2.61941 -0.00011 0.00000 -0.00024 -0.00024 2.61917 R36 2.04715 -0.00013 0.00000 -0.00037 -0.00037 2.04678 R37 2.65128 0.00044 0.00000 0.00098 0.00098 2.65227 R38 2.04636 -0.00004 0.00000 -0.00010 -0.00010 2.04625 R39 2.64891 0.00037 0.00000 0.00082 0.00082 2.64973 R40 2.62189 -0.00015 0.00000 -0.00031 -0.00031 2.62158 R41 2.04645 -0.00001 0.00000 -0.00003 -0.00003 2.04642 R42 2.04434 -0.00004 0.00000 -0.00010 -0.00010 2.04424 R43 2.64279 0.00018 0.00000 0.00041 0.00041 2.64320 R44 2.63764 0.00010 0.00000 0.00025 0.00025 2.63789 R45 2.61740 -0.00015 0.00000 -0.00032 -0.00032 2.61708 R46 2.04179 -0.00009 0.00000 -0.00025 -0.00025 2.04154 R47 2.61778 -0.00019 0.00000 -0.00042 -0.00042 2.61737 R48 2.63077 -0.00017 0.00000 -0.00037 -0.00037 2.63040 R49 2.04514 0.00002 0.00000 0.00005 0.00005 2.04519 R50 2.61632 0.00003 0.00000 0.00007 0.00007 2.61638 R51 2.04592 -0.00004 0.00000 -0.00012 -0.00012 2.04579 A1 1.55778 0.00014 0.00000 0.00038 0.00038 1.55816 A2 1.88317 -0.00054 0.00000 -0.00336 -0.00336 1.87980 A3 1.90605 -0.00027 0.00000 -0.00151 -0.00151 1.90454 A4 2.10491 0.00094 0.00000 0.00396 0.00396 2.10887 A5 2.27221 -0.00066 0.00000 -0.00244 -0.00244 2.26976 A6 1.79120 0.00118 0.00000 0.00451 0.00451 1.79572 A7 1.79157 0.00056 0.00000 0.00313 0.00313 1.79470 A8 1.96913 -0.00042 0.00000 -0.00149 -0.00149 1.96765 A9 2.00717 -0.00129 0.00000 -0.00532 -0.00532 2.00185 A10 2.12380 0.00066 0.00000 0.00274 0.00274 2.12654 A11 2.15220 0.00063 0.00000 0.00258 0.00258 2.15478 A12 1.92879 -0.00018 0.00000 -0.00081 -0.00082 1.92797 A13 2.14953 -0.00008 0.00000 -0.00066 -0.00066 2.14887 A14 2.20485 0.00026 0.00000 0.00147 0.00147 2.20632 A15 1.98656 -0.00029 0.00000 -0.00106 -0.00106 1.98549 A16 1.90137 -0.00014 0.00000 -0.00261 -0.00261 1.89876 A17 1.84711 0.00032 0.00000 0.00369 0.00369 1.85080 A18 1.92397 0.00024 0.00000 0.00054 0.00054 1.92451 A19 1.90779 0.00002 0.00000 0.00117 0.00117 1.90896 A20 1.89370 -0.00016 0.00000 -0.00169 -0.00168 1.89202 A21 1.92020 0.00004 0.00000 -0.00100 -0.00101 1.91919 A22 1.92520 -0.00038 0.00000 -0.00389 -0.00390 1.92130 A23 1.86113 0.00030 0.00000 0.00403 0.00403 1.86516 A24 1.90342 -0.00001 0.00000 -0.00160 -0.00160 1.90181 A25 1.92298 -0.00019 0.00000 0.00007 0.00007 1.92305 A26 1.93079 0.00024 0.00000 0.00247 0.00248 1.93327 A27 1.95630 0.00019 0.00000 0.00042 0.00042 1.95672 A28 1.93655 -0.00053 0.00000 -0.00415 -0.00414 1.93241 A29 1.87902 0.00016 0.00000 0.00205 0.00205 1.88107 A30 1.91433 0.00023 0.00000 0.00039 0.00039 1.91472 A31 1.89446 -0.00016 0.00000 0.00029 0.00029 1.89475 A32 1.88083 0.00011 0.00000 0.00116 0.00116 1.88200 A33 1.93127 0.00019 0.00000 0.00151 0.00151 1.93277 A34 1.92321 -0.00023 0.00000 -0.00197 -0.00197 1.92124 A35 1.93229 0.00004 0.00000 0.00045 0.00045 1.93274 A36 1.89418 -0.00001 0.00000 -0.00045 -0.00045 1.89372 A37 1.89400 -0.00001 0.00000 0.00091 0.00091 1.89491 A38 1.88778 0.00003 0.00000 -0.00046 -0.00046 1.88732 A39 1.97859 0.00014 0.00000 0.00064 0.00064 1.97923 A40 2.12904 0.00046 0.00000 0.00183 0.00182 2.13087 A41 2.17538 -0.00060 0.00000 -0.00239 -0.00240 2.17298 A42 1.93100 -0.00010 0.00000 -0.00052 -0.00052 1.93048 A43 2.10483 -0.00010 0.00000 -0.00065 -0.00066 2.10417 A44 2.24704 0.00020 0.00000 0.00122 0.00122 2.24825 A45 1.98819 0.00023 0.00000 0.00099 0.00099 1.98918 A46 2.08930 -0.00007 0.00000 -0.00029 -0.00029 2.08901 A47 2.20555 -0.00017 0.00000 -0.00069 -0.00069 2.20486 A48 2.11680 -0.00021 0.00000 -0.00086 -0.00086 2.11594 A49 2.09713 -0.00004 0.00000 -0.00021 -0.00021 2.09693 A50 2.06924 0.00025 0.00000 0.00107 0.00107 2.07031 A51 2.11145 -0.00014 0.00000 -0.00053 -0.00053 2.11091 A52 2.09681 0.00021 0.00000 0.00114 0.00114 2.09795 A53 2.07475 -0.00007 0.00000 -0.00057 -0.00057 2.07417 A54 2.09447 -0.00029 0.00000 -0.00125 -0.00125 2.09322 A55 2.10013 -0.00013 0.00000 -0.00109 -0.00109 2.09904 A56 2.08854 0.00042 0.00000 0.00234 0.00234 2.09088 A57 2.09729 -0.00023 0.00000 -0.00096 -0.00096 2.09633 A58 2.10046 -0.00037 0.00000 -0.00150 -0.00150 2.09896 A59 2.08543 0.00060 0.00000 0.00247 0.00247 2.08790 A60 2.09596 -0.00040 0.00000 -0.00175 -0.00175 2.09421 A61 2.08851 0.00043 0.00000 0.00228 0.00228 2.09079 A62 2.09872 -0.00002 0.00000 -0.00053 -0.00053 2.09819 A63 2.10975 -0.00002 0.00000 -0.00000 -0.00000 2.10975 A64 2.08190 0.00023 0.00000 0.00140 0.00140 2.08331 A65 2.09151 -0.00022 0.00000 -0.00140 -0.00140 2.09011 A66 2.09854 0.00035 0.00000 0.00135 0.00135 2.09989 A67 2.14909 0.00001 0.00000 -0.00001 -0.00001 2.14907 A68 2.03548 -0.00036 0.00000 -0.00133 -0.00133 2.03416 A69 2.09446 -0.00001 0.00000 -0.00003 -0.00003 2.09443 A70 2.08738 0.00018 0.00000 0.00107 0.00107 2.08845 A71 2.10134 -0.00016 0.00000 -0.00103 -0.00103 2.10030 A72 2.06921 -0.00030 0.00000 -0.00119 -0.00119 2.06803 A73 2.07194 -0.00004 0.00000 -0.00012 -0.00012 2.07182 A74 2.14203 0.00034 0.00000 0.00131 0.00131 2.14334 A75 2.05912 -0.00022 0.00000 -0.00107 -0.00107 2.05805 A76 2.10117 0.00033 0.00000 0.00193 0.00193 2.10310 A77 2.12289 -0.00011 0.00000 -0.00086 -0.00086 2.12203 A78 2.08004 0.00002 0.00000 0.00009 0.00009 2.08013 A79 2.12038 -0.00020 0.00000 -0.00127 -0.00127 2.11911 A80 2.08277 0.00019 0.00000 0.00118 0.00118 2.08395 A81 2.08436 -0.00013 0.00000 -0.00056 -0.00056 2.08379 A82 2.04360 -0.00011 0.00000 -0.00047 -0.00047 2.04313 A83 2.15523 0.00024 0.00000 0.00103 0.00103 2.15626 A84 3.13982 0.00003 0.00000 0.00153 0.00153 3.14134 A85 3.14455 -0.00004 0.00000 -0.00227 -0.00227 3.14229 D1 -0.00165 -0.00001 0.00000 -0.00106 -0.00107 -0.00272 D2 3.12088 0.00003 0.00000 0.00285 0.00286 3.12374 D3 0.00790 0.00000 0.00000 0.00050 0.00050 0.00840 D4 -3.10882 -0.00003 0.00000 -0.00115 -0.00115 -3.10997 D5 1.22354 0.00035 0.00000 0.02448 0.02448 1.24802 D6 -0.87706 0.00058 0.00000 0.02959 0.02959 -0.84747 D7 -2.97443 0.00032 0.00000 0.02637 0.02637 -2.94805 D8 -0.00166 0.00000 0.00000 -0.00007 -0.00007 -0.00173 D9 3.13403 0.00001 0.00000 0.00069 0.00069 3.13472 D10 0.00036 0.00002 0.00000 0.00076 0.00076 0.00112 D11 -3.13525 0.00005 0.00000 0.00201 0.00200 -3.13325 D12 -3.13458 -0.00000 0.00000 -0.00013 -0.00013 -3.13471 D13 0.01299 0.00003 0.00000 0.00111 0.00111 0.01411 D14 -1.65593 -0.00000 0.00000 0.00056 0.00056 -1.65537 D15 2.47261 -0.00001 0.00000 0.00257 0.00256 2.47517 D16 0.43949 0.00008 0.00000 0.00387 0.00387 0.44336 D17 1.47836 0.00001 0.00000 0.00151 0.00151 1.47988 D18 -0.67628 0.00000 0.00000 0.00352 0.00352 -0.67276 D19 -2.70940 0.00009 0.00000 0.00483 0.00483 -2.70457 D20 0.00249 -0.00002 0.00000 -0.00065 -0.00064 0.00185 D21 3.13688 -0.00000 0.00000 -0.00002 -0.00002 3.13687 D22 -0.00230 0.00003 0.00000 0.00109 0.00109 -0.00121 D23 -3.13656 0.00001 0.00000 0.00045 0.00045 -3.13611 D24 0.00107 -0.00002 0.00000 -0.00106 -0.00106 0.00001 D25 3.13645 -0.00006 0.00000 -0.00237 -0.00237 3.13408 D26 -0.00511 0.00001 0.00000 0.00132 0.00132 -0.00378 D27 -3.12704 -0.00004 0.00000 -0.00277 -0.00277 -3.12981 D28 0.01154 -0.00001 0.00000 -0.00093 -0.00093 0.01061 D29 3.13625 0.00000 0.00000 -0.00002 -0.00002 3.13623 D30 0.89708 0.00047 0.00000 0.03751 0.03751 0.93459 D31 3.01078 0.00001 0.00000 0.03107 0.03107 3.04186 D32 -1.15004 0.00019 0.00000 0.03315 0.03315 -1.11689 D33 3.03938 0.00027 0.00000 0.03374 0.03374 3.07312 D34 -1.13009 -0.00019 0.00000 0.02730 0.02730 -1.10279 D35 0.99227 -0.00002 0.00000 0.02938 0.02938 1.02165 D36 -1.16377 0.00023 0.00000 0.03272 0.03272 -1.13105 D37 0.94993 -0.00023 0.00000 0.02629 0.02628 0.97622 D38 3.07230 -0.00005 0.00000 0.02836 0.02836 3.10066 D39 -1.06515 -0.00019 0.00000 -0.00958 -0.00958 -1.07473 D40 1.08164 -0.00015 0.00000 -0.01181 -0.01181 1.06983 D41 3.13583 -0.00021 0.00000 -0.01150 -0.01150 3.12433 D42 3.10738 0.00001 0.00000 -0.00490 -0.00490 3.10248 D43 -1.02902 0.00005 0.00000 -0.00712 -0.00712 -1.03615 D44 1.02518 -0.00001 0.00000 -0.00682 -0.00682 1.01836 D45 0.98976 0.00010 0.00000 -0.00550 -0.00551 0.98426 D46 3.13654 0.00014 0.00000 -0.00773 -0.00773 3.12881 D47 -1.09244 0.00008 0.00000 -0.00742 -0.00743 -1.09987 D48 -0.02107 -0.00004 0.00000 0.01165 0.01165 -0.00942 D49 3.13449 -0.00005 0.00000 0.01038 0.01038 -3.13831 D50 2.06234 0.00008 0.00000 0.01286 0.01286 2.07520 D51 -1.06528 0.00007 0.00000 0.01159 0.01159 -1.05370 D52 -2.11483 0.00010 0.00000 0.01251 0.01251 -2.10233 D53 1.04073 0.00009 0.00000 0.01124 0.01124 1.05197 D54 1.02280 -0.00013 0.00000 0.00323 0.00323 1.02603 D55 3.11773 -0.00018 0.00000 0.00236 0.00236 3.12009 D56 -1.07784 -0.00026 0.00000 0.00080 0.00080 -1.07704 D57 -1.13648 0.00026 0.00000 0.00799 0.00799 -1.12849 D58 0.95844 0.00021 0.00000 0.00712 0.00712 0.96556 D59 3.04606 0.00012 0.00000 0.00556 0.00556 3.05162 D60 3.09591 0.00009 0.00000 0.00620 0.00621 3.10212 D61 -1.09235 0.00004 0.00000 0.00533 0.00533 -1.08702 D62 0.99527 -0.00005 0.00000 0.00377 0.00377 0.99904 D63 2.32084 0.00005 0.00000 0.01394 0.01394 2.33478 D64 -0.84203 0.00010 0.00000 0.01835 0.01835 -0.82368 D65 -1.79154 0.00008 0.00000 0.01187 0.01187 -1.77967 D66 1.32878 0.00014 0.00000 0.01628 0.01628 1.34506 D67 0.26774 0.00008 0.00000 0.01310 0.01310 0.28084 D68 -2.89512 0.00014 0.00000 0.01751 0.01751 -2.87761 D69 -0.01251 -0.00000 0.00000 0.00010 0.00010 -0.01241 D70 -3.13589 -0.00001 0.00000 -0.00089 -0.00089 -3.13678 D71 3.10163 0.00003 0.00000 0.00189 0.00189 3.10352 D72 -0.02175 0.00002 0.00000 0.00090 0.00090 -0.02085 D73 2.84466 0.00004 0.00000 0.00364 0.00364 2.84830 D74 -0.30087 0.00004 0.00000 0.00395 0.00395 -0.29692 D75 -0.31610 0.00005 0.00000 0.00469 0.00469 -0.31141 D76 2.82156 0.00006 0.00000 0.00500 0.00500 2.82656 D77 3.12484 0.00001 0.00000 0.00061 0.00061 3.12544 D78 -0.03777 0.00006 0.00000 0.00272 0.00272 -0.03505 D79 -0.01288 0.00001 0.00000 0.00031 0.00031 -0.01258 D80 3.10769 0.00005 0.00000 0.00242 0.00242 3.11012 D81 -3.12658 -0.00002 0.00000 -0.00093 -0.00093 -3.12751 D82 0.00836 -0.00002 0.00000 -0.00114 -0.00114 0.00722 D83 0.01118 -0.00001 0.00000 -0.00064 -0.00064 0.01054 D84 -3.13706 -0.00002 0.00000 -0.00085 -0.00085 -3.13791 D85 0.00566 0.00001 0.00000 0.00034 0.00034 0.00600 D86 3.13677 0.00002 0.00000 0.00096 0.00096 3.13773 D87 -3.11518 -0.00004 0.00000 -0.00177 -0.00177 -3.11695 D88 0.01594 -0.00003 0.00000 -0.00115 -0.00115 0.01479 D89 -3.14106 -0.00001 0.00000 -0.00030 -0.00030 -3.14136 D90 0.00347 -0.00001 0.00000 -0.00066 -0.00066 0.00281 D91 0.01094 -0.00002 0.00000 -0.00090 -0.00090 0.01005 D92 -3.12771 -0.00003 0.00000 -0.00126 -0.00126 -3.12897 D93 3.13940 -0.00000 0.00000 -0.00003 -0.00003 3.13936 D94 -0.00110 0.00002 0.00000 0.00078 0.00078 -0.00032 D95 -0.00514 0.00001 0.00000 0.00033 0.00033 -0.00481 D96 3.13755 0.00002 0.00000 0.00114 0.00114 3.13869 D97 -0.00230 0.00001 0.00000 0.00033 0.00033 -0.00197 D98 -3.13720 0.00001 0.00000 0.00052 0.00052 -3.13668 D99 3.13820 -0.00001 0.00000 -0.00049 -0.00049 3.13771 D100 0.00329 -0.00001 0.00000 -0.00029 -0.00029 0.00300 D101 -3.13100 -0.00001 0.00000 -0.00075 -0.00075 -3.13174 D102 0.00630 0.00004 0.00000 0.00161 0.00161 0.00791 D103 -0.00249 0.00001 0.00000 0.00045 0.00045 -0.00204 D104 3.13481 0.00006 0.00000 0.00280 0.00280 3.13761 D105 -0.01061 0.00003 0.00000 0.00142 0.00142 -0.00919 D106 3.13023 0.00002 0.00000 0.00103 0.00103 3.13126 D107 -3.13870 0.00001 0.00000 0.00017 0.00017 -3.13853 D108 0.00214 -0.00000 0.00000 -0.00022 -0.00022 0.00192 D109 -3.14002 -0.00002 0.00000 -0.00071 -0.00071 -3.14073 D110 0.00173 -0.00001 0.00000 -0.00050 -0.00050 0.00123 D111 0.00590 -0.00007 0.00000 -0.00309 -0.00309 0.00281 D112 -3.13554 -0.00006 0.00000 -0.00287 -0.00287 -3.13841 D113 3.14136 0.00001 0.00000 0.00049 0.00049 -3.14134 D114 -0.00147 0.00002 0.00000 0.00076 0.00076 -0.00072 D115 -0.00039 0.00001 0.00000 0.00027 0.00027 -0.00012 D116 3.13997 0.00001 0.00000 0.00054 0.00054 3.14051 D117 -0.00005 -0.00000 0.00000 -0.00002 -0.00002 -0.00008 D118 -3.14062 -0.00001 0.00000 -0.00027 -0.00027 -3.14089 D119 -3.14039 -0.00001 0.00000 -0.00030 -0.00030 -3.14069 D120 0.00222 -0.00001 0.00000 -0.00054 -0.00054 0.00168 D121 3.13997 -0.00001 0.00000 -0.00038 -0.00038 3.13960 D122 -0.00088 -0.00000 0.00000 0.00000 0.00000 -0.00087 D123 -0.00262 -0.00000 0.00000 -0.00014 -0.00014 -0.00276 D124 3.13971 0.00000 0.00000 0.00024 0.00024 3.13995 Item Value Threshold Converged? Maximum Force 0.002195 0.000450 NO RMS Force 0.000343 0.000300 NO Maximum Displacement 0.121451 0.001800 NO RMS Displacement 0.027770 0.001200 NO Predicted change in Energy=-8.672784D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.951336 8.013733 6.723956 2 9 0 -2.000532 10.827169 2.748761 3 9 0 2.393180 9.318062 -0.080337 4 8 0 1.102902 8.438537 4.459080 5 7 0 1.101826 11.260967 5.083719 6 7 0 2.077394 11.075626 6.013288 7 7 0 2.666806 12.713944 4.573234 8 7 0 -0.479185 7.366336 6.504861 9 7 0 3.738483 4.104576 11.982390 10 6 0 2.989807 11.965517 5.664398 11 6 0 1.478264 12.244707 4.237002 12 6 0 -0.107672 10.455694 5.102762 13 6 0 -0.047059 9.206052 4.165887 14 6 0 -1.345488 8.339861 4.382798 15 6 0 -1.386951 7.112395 3.450139 16 6 0 -1.454170 7.890811 5.820625 17 6 0 -2.163034 7.302415 8.084950 18 6 0 -0.851260 7.030086 7.794785 19 6 0 2.967631 4.602014 11.278903 20 6 0 0.134573 6.417564 8.702548 21 6 0 -0.077444 6.381213 10.090143 22 6 0 0.844923 5.786647 10.936747 23 6 0 2.013904 5.216469 10.409260 24 6 0 2.241419 5.256096 9.026231 25 6 0 1.310802 5.851491 8.187179 26 6 0 0.073900 9.647460 2.702279 27 6 0 1.190498 9.280303 1.944108 28 6 0 1.298670 9.692319 0.626347 29 6 0 0.337316 10.469597 0.001843 30 6 0 -0.779667 10.844772 0.742865 31 6 0 -0.885906 10.431582 2.060026 32 1 0 3.910909 12.082507 6.214831 33 1 0 0.866077 12.581179 3.414905 34 1 0 0.958832 8.006151 5.319103 35 1 0 -2.207914 8.971697 4.163960 36 1 0 -2.707774 7.110107 8.995180 37 1 0 -0.962235 6.836167 10.518262 38 1 0 0.672016 5.768006 12.005522 39 1 0 3.143760 4.819377 8.616637 40 1 0 1.488005 5.875889 7.120307 41 1 0 1.966181 8.676689 2.392542 42 1 0 0.460408 10.771436 -1.030165 43 1 0 -1.565686 11.451147 0.311034 44 1 0 -0.954146 11.087387 4.835083 45 1 0 -0.235175 10.128651 6.133269 46 1 0 -0.516836 6.474958 3.611751 47 1 0 -2.287194 6.525320 3.642964 48 1 0 -1.401183 7.422326 2.403997 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.962018 0.000000 3 F 8.750058 5.439292 0.000000 4 O 4.663364 4.273413 4.800488 0.000000 5 N 5.446377 3.907024 5.666563 2.890724 0.000000 6 N 5.930291 5.229564 6.349883 3.212388 1.360214 7 N 7.634206 5.354686 5.767374 4.553892 2.195655 8 N 2.564888 5.329178 7.444766 2.799613 4.437047 9 N 9.364097 12.782388 13.209831 9.073571 10.283849 10 C 7.213629 5.890692 6.353500 4.177654 2.097153 11 C 6.611160 4.040581 5.295445 3.831076 1.351436 12 C 4.083854 3.043392 5.866258 2.439004 1.453173 13 C 4.049712 2.907287 4.898747 1.413312 2.526861 14 C 2.857643 3.047271 5.903735 2.451564 3.874725 15 C 3.738660 3.829877 5.623044 2.995994 5.106196 16 C 1.752889 4.284514 7.187524 2.948292 4.293495 17 C 1.726180 6.397282 9.565240 5.010393 5.944479 18 C 2.554320 6.418802 8.819227 4.114536 5.391175 19 C 8.211062 11.670412 12.312735 8.044011 9.284567 20 C 3.998176 7.710439 9.521200 4.798855 6.122912 21 C 4.717583 8.795492 10.870498 6.110210 7.089919 22 C 6.092545 10.027292 11.672366 7.004230 8.018236 23 C 6.786734 10.309165 11.269363 6.827612 8.107356 24 C 6.314248 9.404128 9.972571 5.681815 7.273276 25 C 4.998213 8.080760 9.029976 4.542548 6.239997 26 C 5.291030 2.386868 3.637377 2.367845 3.054716 27 C 6.450266 3.636335 2.355047 2.653550 3.713226 28 C 7.619779 4.083780 1.355515 4.037343 4.729436 29 C 7.876122 3.624768 2.357830 4.957649 5.199634 30 C 6.964508 2.348285 3.616001 4.810851 4.749342 31 C 5.644842 1.368662 4.071054 3.699060 3.712368 32 H 7.994031 6.966681 7.040937 4.924031 3.137720 33 H 6.810581 3.426039 5.019631 4.278770 2.140906 34 H 4.154886 4.829351 5.738677 0.973321 3.266447 35 H 2.832658 2.342770 6.269297 3.366431 4.128086 36 H 2.456486 7.303047 10.642359 6.071423 6.858733 37 H 4.442966 8.796096 11.390738 6.598945 7.305715 38 H 6.787261 10.882337 12.713508 8.016619 8.846961 39 H 7.136970 9.848313 9.820330 5.877814 7.625292 40 H 4.943199 7.469637 8.032258 3.714512 5.770259 41 H 6.586549 4.526176 2.590139 2.252231 3.829887 42 H 8.909058 4.509946 2.598091 5.998919 6.166898 43 H 7.406848 2.553615 4.513961 5.779573 5.470860 44 H 4.123585 2.348484 6.204551 3.374793 2.078213 45 H 3.492752 3.880632 6.795160 2.729440 2.042368 46 H 4.240334 4.678444 5.493901 2.682752 5.262379 47 H 3.485537 4.403144 6.600627 3.977335 5.998965 48 H 4.627611 3.474339 4.915579 3.395069 5.308590 6 7 8 9 10 6 N 0.000000 7 N 2.259480 0.000000 8 N 4.531729 6.498104 0.000000 9 N 9.326571 11.409001 7.644026 0.000000 10 C 1.321412 1.362025 5.821748 10.112958 0.000000 11 C 2.209275 1.321313 5.724796 11.461297 2.097657 12 C 2.447015 3.616327 3.412921 10.122197 3.491329 13 C 3.379571 4.453796 3.007006 10.072393 4.368379 14 C 4.675363 5.938634 2.490257 10.076616 5.795055 15 C 5.854794 7.005115 3.196850 10.397901 6.900127 16 C 4.759423 6.465373 1.301479 8.903177 6.031300 17 C 6.042361 8.058793 2.310003 7.761708 7.359033 18 C 5.302559 7.420338 1.383982 6.867342 6.606877 19 C 8.392073 10.529003 6.504883 1.156092 9.259824 20 C 5.718760 7.944045 2.471173 5.394019 6.939921 21 C 6.580394 8.835761 3.739801 4.829594 7.757557 22 C 7.330261 9.581284 4.887770 3.506483 8.400990 23 C 7.325184 9.523529 5.107030 2.585578 8.307572 24 C 6.555277 8.696530 4.267565 3.508001 7.541773 25 C 5.710083 7.873538 2.886002 4.832078 6.823840 26 C 4.125097 4.430232 4.468675 11.413728 4.759207 27 C 4.535195 4.569648 5.220304 11.577888 4.928331 28 C 5.615967 5.155573 6.567182 12.889347 5.780081 29 C 6.287496 5.600110 7.251630 13.986240 6.429464 30 C 5.999454 5.481214 6.737239 13.862569 6.299721 31 C 4.982391 4.913975 5.414583 12.643942 5.510499 32 H 2.101477 2.154378 6.449752 9.845905 1.079394 33 H 3.238143 2.145222 6.209037 12.389726 3.154281 34 H 3.339872 5.063280 1.970603 8.206591 4.463257 35 H 5.119609 6.159125 3.323478 10.962498 6.183088 36 H 6.893101 8.935474 3.351708 7.714328 8.193384 37 H 6.892543 9.113812 4.076985 5.630453 8.092520 38 H 8.127286 10.366492 5.842705 3.488660 9.164669 39 H 6.859681 8.882611 4.906357 3.491837 7.733482 40 H 5.348845 7.391628 2.543628 5.642876 6.438840 41 H 4.344775 4.641737 4.960645 10.770814 4.750709 42 H 7.233078 6.327687 8.321908 14.983971 7.255403 43 H 6.777075 6.137996 7.498643 14.775888 7.048092 44 H 3.252466 3.978133 4.106088 11.039221 4.124759 45 H 2.501825 4.187952 2.797857 9.289330 3.740912 46 H 5.802030 7.070005 3.027549 9.684732 6.830530 47 H 6.735974 7.981641 3.488074 10.569522 7.844022 48 H 6.202748 7.018216 4.203606 11.365265 7.109965 11 12 13 14 15 11 C 0.000000 12 C 2.542695 0.000000 13 C 3.400748 1.563015 0.000000 14 C 4.821063 2.554855 1.575835 0.000000 15 C 5.930366 3.942761 2.586698 1.542156 0.000000 16 C 5.483014 2.984462 2.539288 1.510233 2.495927 17 C 7.245136 4.802200 4.843577 3.930726 4.703178 18 C 6.728801 4.419807 4.307025 3.688011 4.378320 19 C 10.498444 9.048081 8.993360 8.951579 9.303437 20 C 7.463391 5.415130 5.328222 4.954397 5.512316 21 C 8.429712 6.440207 6.563341 6.165876 6.807282 22 C 9.327070 7.532783 7.637573 7.366889 7.923898 23 C 9.369087 7.753030 7.690517 7.573595 7.974316 24 C 8.506456 6.924424 6.668001 6.628497 6.906788 25 C 7.516990 5.720522 5.409959 5.265090 5.595292 26 C 3.327657 2.539396 1.533499 2.559028 3.019924 27 C 3.758705 3.611632 2.544280 3.641822 3.689336 28 C 4.425355 4.753823 3.817824 4.788699 4.673582 29 C 4.731738 5.120311 4.368472 5.153675 5.112206 30 C 4.389427 4.428506 3.865125 4.454643 4.650674 31 C 3.689979 3.140776 2.576866 3.159396 3.633245 32 H 3.139407 4.475736 5.304496 6.707715 7.772571 33 H 1.078810 2.883528 3.576209 4.880227 5.914810 34 H 4.405236 2.680390 1.944605 2.509566 3.129621 35 H 4.930096 2.737630 2.173528 1.091277 2.154187 36 H 8.156426 5.753642 5.898683 4.964089 5.700180 37 H 8.640751 6.569543 6.841534 6.328657 7.086258 38 H 10.146309 8.380359 8.590525 8.294015 8.901758 39 H 8.780125 7.395079 7.016653 7.104404 7.244168 40 H 6.991093 5.252741 4.709035 4.646913 4.823324 41 H 4.046090 3.848509 2.734614 3.878366 3.848250 42 H 5.563238 6.167269 5.450404 6.202740 6.072433 43 H 5.030765 5.106603 4.712384 5.129118 5.358236 44 H 2.759295 1.089590 2.193183 2.811869 4.231542 45 H 3.318040 1.088649 2.181094 2.738012 4.198044 46 H 6.136885 4.270455 2.826063 2.181523 1.090663 47 H 6.873350 4.725375 3.532418 2.174104 1.091914 48 H 5.908171 4.261200 2.849489 2.181886 1.091180 16 17 18 19 20 16 C 0.000000 17 C 2.444558 0.000000 18 C 2.236438 1.370806 0.000000 19 C 7.756373 6.619458 5.711265 0.000000 20 C 3.605557 2.538382 1.473460 4.237930 0.000000 21 C 4.733185 3.036296 2.507687 3.721718 1.404170 22 C 5.990663 4.413400 3.780887 2.454856 2.427818 23 C 6.343124 5.215400 4.281805 1.429486 2.808448 24 C 5.556529 4.946982 3.772024 2.455553 2.427463 25 C 4.171867 3.766054 2.493506 3.723579 1.403410 26 C 3.891645 6.283014 5.800016 10.362852 6.814627 27 C 4.894113 7.271049 6.592622 10.591648 7.415306 28 C 6.148503 8.563048 7.943310 11.923657 8.792279 29 C 6.611942 9.034346 8.600749 12.981493 9.600122 30 C 5.913078 8.268507 8.017888 12.807122 9.153827 31 C 4.573899 6.908144 6.667746 11.568116 7.827951 32 H 6.819809 7.952321 7.120496 9.082531 7.248519 33 H 5.759392 7.671387 7.276484 11.398512 8.153798 34 H 2.467267 4.229799 3.218405 7.151408 3.827625 35 H 2.116834 4.261770 4.335119 9.823585 5.710484 36 H 3.501260 1.078074 2.212238 6.611818 2.940099 37 H 4.839636 2.753237 2.732627 4.584088 2.162183 38 H 6.876040 5.075707 4.652260 2.675325 3.408872 39 H 6.196156 5.883046 4.639274 2.676925 3.408341 40 H 3.795455 4.036780 2.694300 4.594124 2.151436 41 H 4.905931 7.165372 6.311378 9.827171 6.947993 42 H 7.674434 10.099598 9.674601 13.995039 10.667150 43 H 6.560794 8.831906 8.721393 13.702399 9.932036 44 H 3.382221 5.133134 5.023157 9.948026 6.160344 45 H 2.567416 3.938694 3.569496 8.202393 4.528806 46 H 2.786101 4.837784 4.232939 8.627552 5.132625 47 H 2.701981 4.511156 4.422026 9.466777 5.610344 48 H 3.449005 5.733064 5.432942 10.286140 6.560476 21 22 23 24 25 21 C 0.000000 22 C 1.386005 0.000000 23 C 2.414996 1.403518 0.000000 24 C 2.788355 2.425233 1.402177 0.000000 25 C 2.414354 2.789512 2.415626 1.387282 0.000000 26 C 8.079097 9.127257 9.099168 7.998412 6.784057 27 C 8.739010 9.653632 9.426110 8.213108 7.123704 28 C 10.120303 11.034696 10.781937 9.546041 8.480464 29 C 10.893149 11.906293 11.777972 10.594611 9.448507 30 C 10.382104 11.495179 11.529138 10.439081 9.204386 31 C 9.030054 10.166974 10.262359 9.224632 7.958942 32 H 7.964280 8.445982 8.266458 7.569085 7.033937 33 H 9.159072 10.136282 10.221422 9.329276 8.262026 34 H 5.145591 6.041283 5.899593 4.790682 3.604483 35 H 6.809490 8.083008 8.421952 7.565972 6.188969 36 H 2.940895 4.259446 5.280126 5.285151 4.287882 37 H 1.083108 2.131300 3.390090 3.871198 3.401505 38 H 2.146250 1.082831 2.157061 3.406061 3.872307 39 H 3.871267 3.406343 2.155865 1.082918 2.146958 40 H 3.394983 3.871270 3.395382 2.141103 1.081763 41 H 8.288466 9.089169 8.731733 7.468737 6.479898 42 H 11.967648 12.969309 12.811380 11.606984 10.482770 43 H 11.115307 12.280202 12.395920 11.350214 10.082856 44 H 7.108610 8.280386 8.622555 7.860109 6.616732 45 H 5.452066 6.564527 6.889992 6.184217 4.990260 46 H 6.493952 7.482227 7.361696 6.197595 4.966237 47 H 6.816882 7.972143 8.123749 7.148344 5.835196 48 H 7.868484 8.973755 8.978467 7.862258 6.577810 26 27 28 29 30 26 C 0.000000 27 C 1.398720 0.000000 28 C 2.410719 1.384901 0.000000 29 C 2.835075 2.432022 1.385052 0.000000 30 C 2.449782 2.787848 2.379330 1.391948 0.000000 31 C 1.395910 2.377043 2.715570 2.394542 1.384531 32 H 5.743702 5.787232 6.615734 7.346650 7.312722 33 H 3.121232 3.628261 4.038404 4.048130 3.586556 34 H 3.213218 3.614931 4.998061 5.893055 5.658807 35 H 2.792820 4.070895 5.032905 5.103441 4.153575 36 H 7.333244 8.344093 9.631032 10.071685 9.260994 37 H 8.370576 9.171924 10.541313 11.202041 10.566960 38 H 10.097437 10.669448 12.053155 12.895941 12.438986 39 H 8.228855 8.260614 9.539112 10.677818 10.662783 40 H 5.978580 6.202547 7.534753 8.549782 8.396660 41 H 2.149200 1.080337 2.143950 3.403405 3.868036 42 H 3.917123 3.406290 2.147373 1.082266 2.164902 43 H 3.414613 3.869889 3.376009 2.163436 1.082588 44 H 2.771123 4.027752 4.973415 5.040808 4.103115 45 H 3.478328 4.505697 5.733171 6.167525 5.464957 46 H 3.352742 3.683203 4.749748 5.451436 5.234010 47 H 4.025844 4.750830 5.655818 5.975210 5.416722 48 H 2.686273 3.221861 3.949951 4.251891 3.854708 31 32 33 34 35 31 C 0.000000 32 H 6.557239 0.000000 33 H 3.086407 4.166445 0.000000 34 H 4.461766 5.112119 4.956355 0.000000 35 H 2.881928 7.164022 4.799882 3.506411 0.000000 36 H 7.902390 8.732815 8.593283 5.268817 5.201545 37 H 9.191007 8.354109 9.316951 5.664858 6.818312 38 H 11.094546 9.159446 10.966116 7.056894 8.946940 39 H 9.524925 7.688319 9.617247 5.079682 8.106079 40 H 7.210842 6.724021 7.686203 2.839433 5.655426 41 H 3.365207 5.476445 4.183360 3.166881 4.544010 42 H 3.387823 8.131103 4.816471 6.943230 6.110478 43 H 2.135553 8.077532 4.101763 6.581941 4.626571 44 H 2.852311 5.153904 2.749824 3.658930 2.549213 45 H 4.136003 4.584127 3.823238 2.567786 3.018016 46 H 4.266021 7.604311 6.263955 2.727123 3.065679 47 H 4.441643 8.712824 6.831439 3.941952 2.502495 48 H 3.072369 8.028578 5.725047 3.795836 2.479684 36 37 38 39 40 36 H 0.000000 37 H 2.332751 0.000000 38 H 4.720844 2.454320 0.000000 39 H 6.295330 4.954071 4.300460 0.000000 40 H 4.758466 4.297896 4.954069 2.469159 0.000000 41 H 8.239834 8.831221 10.126435 7.416529 5.515877 42 H 11.133295 12.283177 13.964535 11.648527 9.563082 43 H 9.775652 11.218275 13.193424 11.625072 9.315296 44 H 6.016675 7.097286 9.074988 8.389335 6.192420 45 H 4.838997 5.531477 7.370318 6.765554 4.693569 46 H 5.846788 6.930278 8.506970 6.417928 4.085123 47 H 5.400470 7.008700 8.902967 7.559294 5.173567 48 H 6.726690 8.147243 9.961136 8.125808 5.743036 41 42 43 44 45 41 H 0.000000 42 H 4.286052 0.000000 43 H 4.950190 2.523070 0.000000 44 H 4.506194 6.041682 4.579664 0.000000 45 H 4.576811 7.225773 6.116998 1.766742 0.000000 46 H 3.535458 6.400165 6.062778 4.791897 4.448242 47 H 4.927793 6.885997 5.990501 4.900064 4.836982 48 H 3.593425 5.145437 4.543011 4.420712 4.753024 46 47 48 46 H 0.000000 47 H 1.771349 0.000000 48 H 1.771510 1.767675 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): 0.2266527 0.0709058 0.0649559 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 3102.8875448583 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 : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.04D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.35D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-104892.chk" B after Tr= 0.014397 -0.007386 0.009581 Rot= 1.000000 0.000300 0.000180 -0.000237 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= 41092203. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 905. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3124 763. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 905. Iteration 1 A^-1*A deviation from orthogonality is 3.25D-15 for 1364 741. Error on total polarization charges = 0.01062 SCF Done: E(RB3LYP) = -1795.81338191 A.U. after 12 cycles NFock= 12 Conv=0.91D-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 0.000363840 -0.000165684 -0.000194334 2 9 -0.000102123 -0.000188828 0.000036743 3 9 0.000630436 -0.000229184 -0.000364586 4 8 0.001164046 0.000931751 -0.001214232 5 7 0.001366176 0.000464116 0.000428313 6 7 -0.000153888 -0.000627425 0.000737829 7 7 0.000457509 0.000752397 -0.000355755 8 7 -0.000315440 -0.000410105 0.000398517 9 7 -0.000000685 -0.000075785 0.000080485 10 6 -0.001261937 -0.000183415 -0.000830049 11 6 -0.000159577 -0.000315027 0.000343234 12 6 -0.000194779 -0.000192394 -0.000273222 13 6 -0.000289138 0.000208581 0.000058289 14 6 0.000268727 0.000039410 -0.000228633 15 6 -0.000135366 -0.000025223 -0.000041251 16 6 -0.001036545 0.000520731 0.000074296 17 6 0.000168703 0.000009796 -0.000095378 18 6 0.000092288 -0.000116555 0.000354698 19 6 0.000094303 0.000101004 -0.000092332 20 6 0.000070108 -0.000045071 -0.000022296 21 6 -0.000054342 0.000012652 -0.000102391 22 6 0.000149737 -0.000082679 0.000052588 23 6 -0.000168901 0.000018958 0.000004203 24 6 0.000138731 -0.000097127 0.000103124 25 6 -0.000181394 0.000140458 0.000028841 26 6 -0.000094284 -0.000200260 0.000133506 27 6 0.000037019 -0.000092502 0.000021267 28 6 -0.000928795 0.000340004 0.000618427 29 6 0.000322398 -0.000115973 -0.000205514 30 6 -0.000109322 -0.000008258 0.000134440 31 6 -0.000045604 -0.000109141 -0.000031592 32 1 -0.000106586 -0.000035564 -0.000047019 33 1 0.000195351 0.000143287 0.000047008 34 1 -0.000304024 -0.000484592 0.000611021 35 1 -0.000067948 0.000072291 -0.000090909 36 1 -0.000006559 0.000033465 -0.000049649 37 1 0.000015018 -0.000026949 -0.000009594 38 1 0.000004748 0.000000834 -0.000039767 39 1 -0.000041213 0.000022609 0.000018555 40 1 0.000042329 -0.000050001 0.000035484 41 1 0.000056122 -0.000009865 0.000036007 42 1 -0.000057711 0.000023856 0.000032075 43 1 0.000022942 -0.000001215 -0.000025532 44 1 0.000107439 0.000117978 0.000003795 45 1 0.000110078 -0.000024410 -0.000099936 46 1 -0.000019040 -0.000014309 -0.000018278 47 1 -0.000034342 -0.000041585 0.000000780 48 1 -0.000008505 0.000014950 0.000038726 ------------------------------------------------------------------- Cartesian Forces: Max 0.001366176 RMS 0.000336780 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001048363 RMS 0.000244790 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= -4.84D-05 DEPred=-8.67D-05 R= 5.58D-01 TightC=F SS= 1.41D+00 RLast= 1.21D-01 DXNew= 5.0454D-01 3.6334D-01 Trust test= 5.58D-01 RLast= 1.21D-01 DXMaxT set to 3.63D-01 ITU= 1 0 Eigenvalues --- 0.00220 0.00230 0.00248 0.00391 0.00648 Eigenvalues --- 0.00993 0.01102 0.01181 0.01278 0.01402 Eigenvalues --- 0.01594 0.01633 0.01691 0.01699 0.01761 Eigenvalues --- 0.01948 0.02048 0.02057 0.02117 0.02123 Eigenvalues --- 0.02142 0.02145 0.02157 0.02158 0.02187 Eigenvalues --- 0.02188 0.02195 0.02200 0.02216 0.02233 Eigenvalues --- 0.02236 0.02254 0.02270 0.02285 0.02320 Eigenvalues --- 0.02420 0.02477 0.02513 0.03958 0.04217 Eigenvalues --- 0.04632 0.05037 0.05351 0.05467 0.05564 Eigenvalues --- 0.05854 0.06340 0.07159 0.09682 0.12870 Eigenvalues --- 0.15420 0.15995 0.15997 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16007 0.16495 Eigenvalues --- 0.17290 0.17775 0.18222 0.21984 0.22069 Eigenvalues --- 0.22368 0.22850 0.23375 0.23550 0.23684 Eigenvalues --- 0.23841 0.24476 0.24670 0.24757 0.24997 Eigenvalues --- 0.24998 0.24998 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25397 0.26573 0.28294 0.28446 Eigenvalues --- 0.29507 0.30539 0.32066 0.32994 0.34571 Eigenvalues --- 0.34672 0.34708 0.34754 0.34781 0.34937 Eigenvalues --- 0.35359 0.35589 0.35645 0.35648 0.35675 Eigenvalues --- 0.35727 0.35775 0.35950 0.36099 0.36157 Eigenvalues --- 0.36259 0.37347 0.40965 0.41454 0.42159 Eigenvalues --- 0.42727 0.42957 0.43249 0.45170 0.45177 Eigenvalues --- 0.46220 0.46381 0.46433 0.46722 0.46948 Eigenvalues --- 0.47904 0.47941 0.48239 0.48767 0.50660 Eigenvalues --- 0.51134 0.51770 0.53122 0.53527 0.58347 Eigenvalues --- 0.61647 0.64251 1.30453 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-1.09755523D-04. DidBck=F Rises=F RFO-DIIS coefs: 0.83070 0.16930 Iteration 1 RMS(Cart)= 0.02999863 RMS(Int)= 0.00021761 Iteration 2 RMS(Cart)= 0.00037163 RMS(Int)= 0.00000142 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000142 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31248 -0.00041 0.00012 -0.00137 -0.00125 3.31123 R2 3.26201 0.00007 0.00020 -0.00070 -0.00050 3.26150 R3 2.58640 0.00005 0.00009 -0.00029 -0.00020 2.58619 R4 2.56155 0.00076 -0.00065 0.00355 0.00289 2.56445 R5 2.67077 0.00033 -0.00046 0.00235 0.00189 2.67266 R6 1.83931 0.00080 -0.00022 0.00191 0.00169 1.84100 R7 2.57043 -0.00051 -0.00028 0.00044 0.00017 2.57060 R8 2.55384 0.00004 0.00052 -0.00200 -0.00148 2.55236 R9 2.74610 0.00039 -0.00052 0.00275 0.00224 2.74834 R10 2.49711 -0.00002 -0.00002 0.00004 0.00002 2.49712 R11 2.57385 -0.00000 -0.00006 0.00022 0.00016 2.57401 R12 2.49692 -0.00031 -0.00061 0.00208 0.00147 2.49839 R13 2.45944 0.00052 -0.00007 0.00083 0.00076 2.46020 R14 2.61535 0.00014 -0.00008 0.00052 0.00044 2.61579 R15 2.18470 0.00008 -0.00009 0.00039 0.00031 2.18500 R16 2.03976 -0.00012 -0.00007 0.00004 -0.00002 2.03974 R17 2.03866 -0.00010 0.00005 -0.00040 -0.00035 2.03831 R18 2.95367 0.00003 -0.00000 0.00008 0.00008 2.95375 R19 2.05903 -0.00002 0.00018 -0.00074 -0.00056 2.05846 R20 2.05725 -0.00010 0.00009 -0.00054 -0.00045 2.05680 R21 2.97790 0.00066 0.00023 0.00087 0.00110 2.97899 R22 2.89789 -0.00056 -0.00024 -0.00036 -0.00060 2.89729 R23 2.91425 0.00007 0.00001 0.00013 0.00014 2.91439 R24 2.85393 0.00063 0.00005 0.00119 0.00124 2.85516 R25 2.06222 0.00011 0.00014 -0.00033 -0.00019 2.06202 R26 2.06105 -0.00001 -0.00004 0.00013 0.00009 2.06114 R27 2.06342 0.00005 0.00008 -0.00021 -0.00013 2.06329 R28 2.06203 -0.00003 -0.00000 -0.00006 -0.00006 2.06197 R29 2.59045 -0.00016 -0.00002 -0.00018 -0.00020 2.59025 R30 2.03726 -0.00004 -0.00004 0.00006 0.00002 2.03729 R31 2.78444 0.00011 0.00002 0.00013 0.00015 2.78459 R32 2.70134 0.00004 0.00019 -0.00067 -0.00048 2.70085 R33 2.65350 -0.00003 -0.00018 0.00068 0.00050 2.65400 R34 2.65206 -0.00007 -0.00021 0.00074 0.00053 2.65259 R35 2.61917 0.00011 0.00004 -0.00000 0.00004 2.61920 R36 2.04678 -0.00003 0.00006 -0.00030 -0.00024 2.04654 R37 2.65227 -0.00012 -0.00017 0.00047 0.00031 2.65257 R38 2.04625 -0.00004 0.00002 -0.00015 -0.00013 2.04613 R39 2.64973 -0.00008 -0.00014 0.00043 0.00029 2.65002 R40 2.62158 0.00013 0.00005 -0.00001 0.00004 2.62162 R41 2.04642 -0.00005 0.00001 -0.00012 -0.00011 2.04630 R42 2.04424 -0.00003 0.00002 -0.00012 -0.00011 2.04413 R43 2.64320 -0.00016 -0.00007 0.00001 -0.00006 2.64314 R44 2.63789 -0.00012 -0.00004 -0.00002 -0.00006 2.63783 R45 2.61708 -0.00017 0.00005 -0.00046 -0.00041 2.61668 R46 2.04154 0.00006 0.00004 -0.00005 -0.00001 2.04153 R47 2.61737 -0.00010 0.00007 -0.00041 -0.00034 2.61703 R48 2.63040 0.00016 0.00006 0.00000 0.00006 2.63046 R49 2.04519 -0.00003 -0.00001 -0.00003 -0.00004 2.04515 R50 2.61638 -0.00002 -0.00001 0.00003 0.00001 2.61640 R51 2.04579 -0.00001 0.00002 -0.00010 -0.00007 2.04572 A1 1.55816 0.00025 -0.00006 0.00086 0.00079 1.55896 A2 1.87980 -0.00019 0.00057 -0.00309 -0.00252 1.87728 A3 1.90454 0.00050 0.00026 0.00030 0.00056 1.90509 A4 2.10887 -0.00026 -0.00067 0.00199 0.00131 2.11019 A5 2.26976 -0.00024 0.00041 -0.00227 -0.00186 2.26790 A6 1.79572 -0.00092 -0.00076 0.00035 -0.00041 1.79531 A7 1.79470 -0.00082 -0.00053 -0.00024 -0.00077 1.79393 A8 1.96765 0.00036 0.00025 0.00015 0.00040 1.96805 A9 2.00185 0.00105 0.00090 -0.00044 0.00046 2.00231 A10 2.12654 -0.00055 -0.00046 0.00016 -0.00031 2.12623 A11 2.15478 -0.00050 -0.00044 0.00027 -0.00016 2.15461 A12 1.92797 0.00019 0.00014 0.00002 0.00016 1.92813 A13 2.14887 0.00013 0.00011 0.00024 0.00035 2.14921 A14 2.20632 -0.00032 -0.00025 -0.00027 -0.00052 2.20580 A15 1.98549 0.00054 0.00018 0.00100 0.00118 1.98667 A16 1.89876 -0.00022 0.00044 -0.00157 -0.00113 1.89763 A17 1.85080 -0.00024 -0.00062 0.00048 -0.00014 1.85066 A18 1.92451 0.00003 -0.00009 0.00178 0.00169 1.92621 A19 1.90896 -0.00025 -0.00020 -0.00098 -0.00117 1.90778 A20 1.89202 0.00011 0.00029 -0.00087 -0.00059 1.89143 A21 1.91919 -0.00038 0.00017 -0.00135 -0.00117 1.91801 A22 1.92130 0.00090 0.00066 0.00268 0.00334 1.92463 A23 1.86516 -0.00036 -0.00068 0.00006 -0.00063 1.86454 A24 1.90181 -0.00016 0.00027 -0.00092 -0.00065 1.90117 A25 1.92305 0.00068 -0.00001 0.00161 0.00160 1.92464 A26 1.93327 -0.00067 -0.00042 -0.00204 -0.00246 1.93081 A27 1.95672 -0.00012 -0.00007 0.00146 0.00138 1.95810 A28 1.93241 0.00092 0.00070 0.00315 0.00384 1.93625 A29 1.88107 -0.00034 -0.00035 -0.00179 -0.00213 1.87894 A30 1.91472 -0.00040 -0.00007 0.00064 0.00056 1.91528 A31 1.89475 0.00015 -0.00005 -0.00176 -0.00181 1.89294 A32 1.88200 -0.00024 -0.00020 -0.00199 -0.00218 1.87982 A33 1.93277 0.00005 -0.00026 0.00124 0.00099 1.93376 A34 1.92124 0.00002 0.00033 -0.00124 -0.00091 1.92033 A35 1.93274 -0.00005 -0.00008 0.00007 -0.00001 1.93273 A36 1.89372 -0.00003 0.00008 -0.00037 -0.00029 1.89343 A37 1.89491 0.00000 -0.00015 0.00064 0.00048 1.89539 A38 1.88732 0.00000 0.00008 -0.00035 -0.00028 1.88704 A39 1.97923 -0.00040 -0.00011 -0.00059 -0.00071 1.97853 A40 2.13087 -0.00016 -0.00031 0.00068 0.00037 2.13123 A41 2.17298 0.00056 0.00041 -0.00018 0.00022 2.17320 A42 1.93048 0.00011 0.00009 -0.00017 -0.00008 1.93040 A43 2.10417 -0.00009 0.00011 -0.00071 -0.00060 2.10357 A44 2.24825 -0.00002 -0.00021 0.00088 0.00067 2.24893 A45 1.98918 -0.00032 -0.00017 -0.00024 -0.00041 1.98877 A46 2.08901 0.00025 0.00005 0.00050 0.00055 2.08956 A47 2.20486 0.00007 0.00012 -0.00025 -0.00013 2.20473 A48 2.11594 -0.00005 0.00015 -0.00072 -0.00057 2.11537 A49 2.09693 0.00014 0.00004 0.00025 0.00028 2.09721 A50 2.07031 -0.00009 -0.00018 0.00047 0.00029 2.07060 A51 2.11091 0.00005 0.00009 -0.00021 -0.00012 2.11079 A52 2.09795 -0.00002 -0.00019 0.00071 0.00051 2.09846 A53 2.07417 -0.00003 0.00010 -0.00047 -0.00038 2.07380 A54 2.09322 0.00001 0.00021 -0.00081 -0.00060 2.09262 A55 2.09904 -0.00001 0.00018 -0.00075 -0.00057 2.09847 A56 2.09088 -0.00000 -0.00040 0.00157 0.00117 2.09205 A57 2.09633 0.00004 0.00016 -0.00054 -0.00038 2.09595 A58 2.09896 -0.00002 0.00025 -0.00105 -0.00079 2.09816 A59 2.08790 -0.00002 -0.00042 0.00159 0.00117 2.08907 A60 2.09421 0.00001 0.00030 -0.00116 -0.00087 2.09334 A61 2.09079 -0.00000 -0.00039 0.00153 0.00114 2.09193 A62 2.09819 -0.00000 0.00009 -0.00036 -0.00027 2.09791 A63 2.10975 0.00004 0.00000 0.00014 0.00014 2.10989 A64 2.08331 0.00004 -0.00024 0.00115 0.00092 2.08422 A65 2.09011 -0.00009 0.00024 -0.00129 -0.00106 2.08905 A66 2.09989 -0.00016 -0.00023 0.00051 0.00028 2.10017 A67 2.14907 -0.00001 0.00000 -0.00001 -0.00001 2.14906 A68 2.03416 0.00017 0.00022 -0.00045 -0.00023 2.03393 A69 2.09443 -0.00012 0.00001 -0.00044 -0.00043 2.09399 A70 2.08845 0.00006 -0.00018 0.00091 0.00073 2.08919 A71 2.10030 0.00006 0.00018 -0.00048 -0.00030 2.10000 A72 2.06803 -0.00013 0.00020 -0.00114 -0.00094 2.06708 A73 2.07182 -0.00002 0.00002 -0.00014 -0.00012 2.07170 A74 2.14334 0.00015 -0.00022 0.00129 0.00107 2.14441 A75 2.05805 -0.00009 0.00018 -0.00093 -0.00075 2.05731 A76 2.10310 0.00011 -0.00033 0.00168 0.00135 2.10445 A77 2.12203 -0.00002 0.00015 -0.00075 -0.00060 2.12143 A78 2.08013 -0.00004 -0.00002 0.00002 0.00000 2.08013 A79 2.11911 -0.00002 0.00021 -0.00098 -0.00076 2.11835 A80 2.08395 0.00005 -0.00020 0.00096 0.00076 2.08470 A81 2.08379 -0.00008 0.00010 -0.00059 -0.00050 2.08329 A82 2.04313 0.00015 0.00008 0.00009 0.00016 2.04329 A83 2.15626 -0.00007 -0.00017 0.00051 0.00034 2.15660 A84 3.14134 -0.00010 -0.00026 -0.00308 -0.00334 3.13800 A85 3.14229 0.00010 0.00038 0.00268 0.00306 3.14535 D1 -0.00272 0.00007 0.00018 0.00320 0.00338 0.00067 D2 3.12374 -0.00008 -0.00048 -0.00306 -0.00354 3.12020 D3 0.00840 -0.00005 -0.00009 -0.00223 -0.00232 0.00608 D4 -3.10997 -0.00003 0.00020 -0.00231 -0.00212 -3.11209 D5 1.24802 0.00004 -0.00414 0.02319 0.01905 1.26707 D6 -0.84747 -0.00009 -0.00501 0.02350 0.01849 -0.82898 D7 -2.94805 0.00043 -0.00446 0.02441 0.01995 -2.92811 D8 -0.00173 -0.00003 0.00001 -0.00138 -0.00137 -0.00310 D9 3.13472 0.00003 -0.00012 0.00167 0.00156 3.13628 D10 0.00112 0.00001 -0.00013 0.00102 0.00090 0.00201 D11 -3.13325 0.00005 -0.00034 0.00320 0.00286 -3.13039 D12 -3.13471 -0.00006 0.00002 -0.00241 -0.00239 -3.13710 D13 0.01411 -0.00001 -0.00019 -0.00024 -0.00043 0.01368 D14 -1.65537 0.00015 -0.00009 0.00434 0.00424 -1.65113 D15 2.47517 -0.00010 -0.00043 0.00250 0.00207 2.47724 D16 0.44336 -0.00000 -0.00066 0.00404 0.00338 0.44674 D17 1.47988 0.00023 -0.00026 0.00811 0.00786 1.48773 D18 -0.67276 -0.00003 -0.00060 0.00628 0.00569 -0.66708 D19 -2.70457 0.00007 -0.00082 0.00781 0.00700 -2.69758 D20 0.00185 0.00005 0.00011 0.00133 0.00144 0.00329 D21 3.13687 0.00001 0.00000 0.00035 0.00035 3.13721 D22 -0.00121 -0.00005 -0.00018 -0.00075 -0.00094 -0.00215 D23 -3.13611 -0.00001 -0.00008 0.00026 0.00018 -3.13593 D24 0.00001 0.00003 0.00018 -0.00019 -0.00001 -0.00001 D25 3.13408 -0.00002 0.00040 -0.00246 -0.00205 3.13203 D26 -0.00378 -0.00007 -0.00022 -0.00326 -0.00348 -0.00726 D27 -3.12981 0.00009 0.00047 0.00317 0.00364 -3.12617 D28 0.01061 0.00003 0.00016 0.00150 0.00165 0.01226 D29 3.13623 0.00003 0.00000 0.00177 0.00177 3.13800 D30 0.93459 -0.00050 -0.00635 0.00268 -0.00367 0.93092 D31 3.04186 0.00028 -0.00526 0.00456 -0.00070 3.04116 D32 -1.11689 -0.00023 -0.00561 0.00246 -0.00315 -1.12004 D33 3.07312 -0.00036 -0.00571 0.00270 -0.00301 3.07011 D34 -1.10279 0.00041 -0.00462 0.00458 -0.00004 -1.10283 D35 1.02165 -0.00010 -0.00497 0.00248 -0.00249 1.01916 D36 -1.13105 -0.00036 -0.00554 0.00211 -0.00343 -1.13448 D37 0.97622 0.00041 -0.00445 0.00399 -0.00046 0.97576 D38 3.10066 -0.00010 -0.00480 0.00189 -0.00291 3.09775 D39 -1.07473 0.00011 0.00162 0.01248 0.01410 -1.06063 D40 1.06983 0.00018 0.00200 0.01664 0.01864 1.08847 D41 3.12433 0.00021 0.00195 0.01494 0.01688 3.14122 D42 3.10248 0.00012 0.00083 0.01307 0.01390 3.11638 D43 -1.03615 0.00020 0.00121 0.01723 0.01844 -1.01771 D44 1.01836 0.00023 0.00115 0.01553 0.01668 1.03504 D45 0.98426 -0.00019 0.00093 0.01296 0.01389 0.99815 D46 3.12881 -0.00012 0.00131 0.01712 0.01843 -3.13594 D47 -1.09987 -0.00009 0.00126 0.01542 0.01667 -1.08319 D48 -0.00942 0.00011 -0.00197 -0.02844 -0.03041 -0.03984 D49 -3.13831 0.00001 -0.00176 -0.03413 -0.03589 3.10898 D50 2.07520 -0.00019 -0.00218 -0.02913 -0.03131 2.04389 D51 -1.05370 -0.00029 -0.00196 -0.03482 -0.03679 -1.09048 D52 -2.10233 -0.00038 -0.00212 -0.03056 -0.03268 -2.13500 D53 1.05197 -0.00048 -0.00190 -0.03625 -0.03815 1.01382 D54 1.02603 0.00040 -0.00055 0.00583 0.00529 1.03132 D55 3.12009 0.00041 -0.00040 0.00536 0.00496 3.12505 D56 -1.07704 0.00039 -0.00014 0.00417 0.00403 -1.07301 D57 -1.12849 -0.00042 -0.00135 0.00031 -0.00104 -1.12953 D58 0.96556 -0.00041 -0.00120 -0.00016 -0.00136 0.96419 D59 3.05162 -0.00042 -0.00094 -0.00135 -0.00230 3.04932 D60 3.10212 0.00001 -0.00105 0.00336 0.00231 3.10443 D61 -1.08702 0.00002 -0.00090 0.00289 0.00199 -1.08503 D62 0.99904 0.00000 -0.00064 0.00169 0.00106 1.00010 D63 2.33478 -0.00005 -0.00236 0.00517 0.00281 2.33758 D64 -0.82368 -0.00023 -0.00311 -0.00181 -0.00492 -0.82859 D65 -1.77967 0.00016 -0.00201 0.00964 0.00763 -1.77204 D66 1.34506 -0.00002 -0.00276 0.00267 -0.00009 1.34497 D67 0.28084 -0.00002 -0.00222 0.00674 0.00453 0.28537 D68 -2.87761 -0.00020 -0.00296 -0.00023 -0.00320 -2.88081 D69 -0.01241 0.00002 -0.00002 0.00096 0.00094 -0.01147 D70 -3.13678 0.00003 0.00015 0.00066 0.00081 -3.13597 D71 3.10352 -0.00000 -0.00032 0.00102 0.00070 3.10422 D72 -0.02085 0.00000 -0.00015 0.00072 0.00057 -0.02028 D73 2.84830 0.00003 -0.00062 0.00411 0.00349 2.85179 D74 -0.29692 0.00003 -0.00067 0.00426 0.00359 -0.29333 D75 -0.31141 0.00002 -0.00079 0.00441 0.00362 -0.30779 D76 2.82656 0.00002 -0.00085 0.00457 0.00372 2.83028 D77 3.12544 0.00001 -0.00010 0.00072 0.00062 3.12606 D78 -0.03505 0.00001 -0.00046 0.00210 0.00164 -0.03341 D79 -0.01258 0.00001 -0.00005 0.00057 0.00051 -0.01206 D80 3.11012 0.00001 -0.00041 0.00195 0.00154 3.11166 D81 -3.12751 -0.00001 0.00016 -0.00084 -0.00068 -3.12820 D82 0.00722 -0.00001 0.00019 -0.00114 -0.00095 0.00626 D83 0.01054 -0.00001 0.00011 -0.00069 -0.00058 0.00996 D84 -3.13791 -0.00001 0.00014 -0.00100 -0.00085 -3.13876 D85 0.00600 -0.00000 -0.00006 0.00007 0.00001 0.00601 D86 3.13773 -0.00001 -0.00016 0.00045 0.00028 3.13801 D87 -3.11695 -0.00000 0.00030 -0.00131 -0.00101 -3.11796 D88 0.01479 -0.00001 0.00019 -0.00093 -0.00074 0.01405 D89 -3.14136 -0.00001 0.00005 -0.00051 -0.00046 3.14137 D90 0.00281 -0.00000 0.00011 -0.00059 -0.00048 0.00233 D91 0.01005 -0.00001 0.00015 -0.00087 -0.00072 0.00933 D92 -3.12897 -0.00000 0.00021 -0.00095 -0.00074 -3.12971 D93 3.13936 0.00001 0.00001 0.00039 0.00039 3.13975 D94 -0.00032 0.00001 -0.00013 0.00078 0.00065 0.00032 D95 -0.00481 0.00001 -0.00006 0.00047 0.00041 -0.00439 D96 3.13869 0.00000 -0.00019 0.00086 0.00067 3.13936 D97 -0.00197 -0.00000 -0.00006 0.00018 0.00012 -0.00185 D98 -3.13668 0.00000 -0.00009 0.00047 0.00039 -3.13629 D99 3.13771 0.00000 0.00008 -0.00022 -0.00013 3.13758 D100 0.00300 0.00001 0.00005 0.00008 0.00013 0.00313 D101 -3.13174 -0.00002 0.00013 -0.00205 -0.00192 -3.13366 D102 0.00791 -0.00006 -0.00027 -0.00189 -0.00217 0.00574 D103 -0.00204 0.00007 -0.00008 0.00328 0.00321 0.00116 D104 3.13761 0.00003 -0.00047 0.00344 0.00296 3.14057 D105 -0.00919 -0.00007 -0.00024 -0.00018 -0.00042 -0.00961 D106 3.13126 0.00004 -0.00017 0.00291 0.00274 3.13399 D107 -3.13853 -0.00016 -0.00003 -0.00568 -0.00571 3.13895 D108 0.00192 -0.00005 0.00004 -0.00259 -0.00255 -0.00063 D109 -3.14073 -0.00003 0.00012 -0.00162 -0.00150 3.14095 D110 0.00123 -0.00004 0.00008 -0.00191 -0.00182 -0.00059 D111 0.00281 0.00001 0.00052 -0.00178 -0.00125 0.00156 D112 -3.13841 0.00000 0.00049 -0.00207 -0.00158 -3.13999 D113 -3.14134 -0.00002 -0.00008 -0.00071 -0.00079 3.14106 D114 -0.00072 0.00001 -0.00013 0.00063 0.00051 -0.00021 D115 -0.00012 -0.00001 -0.00005 -0.00042 -0.00046 -0.00058 D116 3.14051 0.00002 -0.00009 0.00092 0.00083 3.14134 D117 -0.00008 0.00003 0.00000 0.00119 0.00119 0.00111 D118 -3.14089 0.00005 0.00005 0.00170 0.00175 -3.13914 D119 -3.14069 0.00000 0.00005 -0.00017 -0.00012 -3.14081 D120 0.00168 0.00002 0.00009 0.00034 0.00044 0.00212 D121 3.13960 0.00011 0.00006 0.00338 0.00344 -3.14015 D122 -0.00087 0.00000 -0.00000 0.00035 0.00035 -0.00052 D123 -0.00276 0.00009 0.00002 0.00287 0.00289 0.00013 D124 3.13995 -0.00002 -0.00004 -0.00015 -0.00019 3.13976 Item Value Threshold Converged? Maximum Force 0.001048 0.000450 NO RMS Force 0.000245 0.000300 YES Maximum Displacement 0.167563 0.001800 NO RMS Displacement 0.029968 0.001200 NO Predicted change in Energy=-5.552297D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.945738 8.015991 6.714150 2 9 0 -2.041770 10.759354 2.748388 3 9 0 2.394048 9.406732 -0.095034 4 8 0 1.122296 8.431821 4.430202 5 7 0 1.129299 11.247006 5.083761 6 7 0 2.115311 11.049537 5.999844 7 7 0 2.686831 12.709275 4.576553 8 7 0 -0.474198 7.365749 6.506812 9 7 0 3.711557 4.109330 12.013070 10 6 0 3.023045 11.944878 5.652657 11 6 0 1.494204 12.243018 4.247657 12 6 0 -0.082013 10.442377 5.104897 13 6 0 -0.032302 9.201254 4.156064 14 6 0 -1.330955 8.335599 4.377933 15 6 0 -1.376448 7.105106 3.449338 16 6 0 -1.445122 7.892647 5.817911 17 6 0 -2.164320 7.307240 8.080105 18 6 0 -0.851890 7.032176 7.796050 19 6 0 2.947725 4.607436 11.302172 20 6 0 0.128960 6.419671 8.709336 21 6 0 -0.091926 6.382904 10.095805 22 6 0 0.825750 5.789155 10.948092 23 6 0 1.998539 5.220500 10.427017 24 6 0 2.235143 5.259756 9.045349 25 6 0 1.308886 5.854343 8.200883 26 6 0 0.072250 9.653482 2.694830 27 6 0 1.197311 9.323572 1.932118 28 6 0 1.288366 9.743825 0.615891 29 6 0 0.301446 10.491710 -0.004208 30 6 0 -0.825541 10.827283 0.740712 31 6 0 -0.914636 10.406813 2.056848 32 1 0 3.950321 12.054755 6.194091 33 1 0 0.871436 12.592094 3.439114 34 1 0 0.978579 7.978886 5.280668 35 1 0 -2.192093 8.967927 4.155973 36 1 0 -2.713719 7.118291 8.988249 37 1 0 -0.980119 6.835826 10.518680 38 1 0 0.645506 5.770190 12.015579 39 1 0 3.139989 4.823726 8.640735 40 1 0 1.493081 5.878034 7.135238 41 1 0 1.992952 8.742581 2.375427 42 1 0 0.411179 10.800792 -1.035560 43 1 0 -1.632183 11.408055 0.311828 44 1 0 -0.929125 11.078902 4.852327 45 1 0 -0.200920 10.104981 6.132838 46 1 0 -0.509676 6.463726 3.613618 47 1 0 -2.279567 6.523130 3.643769 48 1 0 -1.389112 7.411571 2.402186 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.906166 0.000000 3 F 8.764272 5.439771 0.000000 4 O 4.683827 4.272847 4.800580 0.000000 5 N 5.450097 3.968305 5.639691 2.890061 0.000000 6 N 5.943640 5.285593 6.318547 3.209718 1.360302 7 N 7.636888 5.431762 5.728545 4.556950 2.195767 8 N 2.564043 5.300904 7.481765 2.828004 4.434009 9 N 9.362699 12.773328 13.281735 9.104289 10.277636 10 C 7.224215 5.957565 6.314568 4.177177 2.096888 11 C 6.607906 4.117301 5.264333 3.833648 1.350653 12 C 4.083866 3.081274 5.851728 2.438834 1.454356 13 C 4.054228 2.906405 4.899104 1.414311 2.528842 14 C 2.857899 3.005872 5.918649 2.455693 3.876511 15 C 3.735155 3.779883 5.663629 2.994326 5.109349 16 C 1.752229 4.242166 7.210728 2.967841 4.291660 17 C 1.725913 6.352898 9.592678 5.038682 5.945398 18 C 2.553939 6.386436 8.856853 4.145522 5.389473 19 C 8.209818 11.657975 12.378857 8.073542 9.276810 20 C 3.997847 7.686210 9.569226 4.831817 6.119530 21 C 4.716652 8.771530 10.916813 6.145848 7.090238 22 C 6.091731 10.008031 11.725913 7.039496 8.016898 23 C 6.785723 10.293899 11.331131 6.858730 8.100910 24 C 6.314495 9.390914 10.038389 5.709641 7.263899 25 C 4.998493 8.063233 9.089515 4.571241 6.231333 26 C 5.286262 2.386399 3.637990 2.367819 3.060010 27 C 6.460840 3.635851 2.355512 2.653540 3.692842 28 C 7.622455 4.082726 1.357047 4.037066 4.716643 29 C 7.861915 3.624786 2.358900 4.957916 5.209917 30 C 6.934015 2.348317 3.616931 4.810888 4.781176 31 C 5.615324 1.368555 4.071628 3.698986 3.747773 32 H 8.008602 7.032502 6.999078 4.922873 3.137428 33 H 6.799808 3.510385 4.995505 4.284046 2.140238 34 H 4.178099 4.823479 5.739379 0.974216 3.277514 35 H 2.831683 2.283222 6.268676 3.368648 4.133599 36 H 2.455856 7.255669 10.669221 6.100505 6.860037 37 H 4.441948 8.769186 11.430026 6.636032 7.310712 38 H 6.785706 10.862506 12.765139 8.052922 8.847580 39 H 7.137111 9.838803 9.893130 5.900679 7.612717 40 H 4.944825 7.454322 8.095696 3.738520 5.759059 41 H 6.613857 4.526086 2.589431 2.253156 3.788550 42 H 8.892807 4.509649 2.599954 5.999355 6.177450 43 H 7.363508 2.554486 4.514572 5.779804 5.515711 44 H 4.112729 2.401384 6.189993 3.375435 2.078204 45 H 3.497975 3.907867 6.782905 2.729347 2.043102 46 H 4.237596 4.642021 5.554007 2.683941 5.265674 47 H 3.478456 4.336340 6.643530 3.979227 6.000745 48 H 4.624006 3.428333 4.952684 3.385399 5.314490 6 7 8 9 10 6 N 0.000000 7 N 2.259894 0.000000 8 N 4.531321 6.501636 0.000000 9 N 9.320588 11.415380 7.644847 0.000000 10 C 1.321421 1.362109 5.824835 10.115568 0.000000 11 C 2.209146 1.322092 5.724171 11.461900 2.097681 12 C 2.449042 3.617246 3.403647 10.110466 3.492697 13 C 3.380520 4.458330 3.015023 10.083487 4.370630 14 C 4.676837 5.942314 2.491338 10.078868 5.797338 15 C 5.852863 7.013384 3.198458 10.401922 6.901706 16 C 4.761905 6.466367 1.301883 8.904202 6.034269 17 C 6.053719 8.061669 2.309802 7.760204 7.369460 18 C 5.307526 7.424093 1.384218 6.866683 6.613917 19 C 8.385002 10.532892 6.504870 1.156254 9.260710 20 C 5.720367 7.948693 2.471837 5.393267 6.946001 21 C 6.589860 8.843450 3.740720 4.828201 7.770468 22 C 7.336194 9.588961 4.888812 3.504835 8.412054 23 C 7.320599 9.528034 5.107302 2.585477 8.310318 24 C 6.543013 8.698821 4.268478 3.508653 7.538037 25 C 5.699555 7.875569 2.886800 4.832253 6.821027 26 C 4.128702 4.440133 4.479233 11.437297 4.765125 27 C 4.513101 4.546943 5.249270 11.624773 4.903770 28 C 5.601400 5.141638 6.592786 12.942762 5.763919 29 C 6.296818 5.620589 7.264064 14.027779 6.443517 30 C 6.029633 5.531033 6.734505 13.884603 6.339387 31 C 5.014070 4.961936 5.407794 12.656473 5.549848 32 H 2.101299 2.154352 6.454528 9.851259 1.079382 33 H 3.237907 2.145497 6.207751 12.390976 3.154057 34 H 3.352353 5.078433 1.997480 8.232124 4.477422 35 H 5.127055 6.162668 3.323339 10.963258 6.188696 36 H 6.906866 8.938014 3.351749 7.712818 8.205643 37 H 6.910639 9.124297 4.078218 5.628393 8.112085 38 H 8.137622 10.375789 5.843463 3.486995 9.179664 39 H 6.839956 8.882837 4.906919 3.494237 7.723541 40 H 5.331110 7.391736 2.545271 5.642977 6.430041 41 H 4.298071 4.589236 5.005080 10.830732 4.696385 42 H 7.243124 6.349544 8.334913 15.031131 7.270696 43 H 6.820981 6.207652 7.487255 14.790065 7.105194 44 H 3.253652 3.976092 4.090451 11.017582 4.124329 45 H 2.504955 4.188493 2.778116 9.264580 3.742959 46 H 5.797783 7.081792 3.030754 9.690860 6.832336 47 H 6.734567 7.987714 3.488033 10.571906 7.845296 48 H 6.201526 7.029000 4.205605 11.370607 7.112212 11 12 13 14 15 11 C 0.000000 12 C 2.541972 0.000000 13 C 3.404546 1.563055 0.000000 14 C 4.823527 2.554769 1.576415 0.000000 15 C 5.939368 3.943833 2.588441 1.542229 0.000000 16 C 5.480060 2.977848 2.543669 1.510887 2.497014 17 C 7.241156 4.797598 4.850865 3.931679 4.701660 18 C 6.726672 4.411858 4.315800 3.689437 4.378857 19 C 10.496714 9.035047 9.002810 8.952731 9.306118 20 C 7.462026 5.405429 5.338118 4.956126 5.513951 21 C 8.429565 6.433396 6.574738 6.167842 6.807870 22 C 9.327111 7.524589 7.649204 7.369039 7.925447 23 C 9.367742 7.740909 7.700362 7.575011 7.976860 24 C 8.504867 6.910567 6.676962 6.630432 6.911168 25 C 7.515151 5.706995 5.418594 5.266910 5.599340 26 C 3.337501 2.540585 1.533181 2.557075 3.026917 27 C 3.738052 3.599295 2.544179 3.653797 3.721261 28 C 4.413396 4.745218 3.817247 4.795509 4.700265 29 C 4.750590 5.123712 4.368584 5.149437 5.119706 30 C 4.436686 4.443770 3.864948 4.437714 4.636243 31 C 3.738155 3.159925 2.576547 3.138580 3.612972 32 H 3.139516 4.477256 5.306346 6.709875 7.772204 33 H 1.078627 2.881871 3.581697 4.883611 5.929597 34 H 4.417669 2.687850 1.944427 2.505218 3.108603 35 H 4.931877 2.743519 2.172358 1.091176 2.152838 36 H 8.151236 5.749422 5.905823 4.964765 5.698071 37 H 8.642090 6.566800 6.853940 6.330970 7.085562 38 H 10.146841 8.373538 8.602534 8.295864 8.902291 39 H 8.778019 7.379206 7.024133 7.105918 7.249379 40 H 6.989359 5.237980 4.716574 4.649466 4.829676 41 H 4.000881 3.826851 2.735452 3.901797 3.897109 42 H 5.582592 6.170649 5.450519 6.198234 6.080133 43 H 5.095313 5.129237 4.712509 5.105285 5.331485 44 H 2.755597 1.089291 2.194228 2.812869 4.237869 45 H 3.316406 1.088411 2.180090 2.736308 4.193124 46 H 6.149613 4.270418 2.831288 2.182334 1.090711 47 H 6.879181 4.724895 3.533411 2.173454 1.091844 48 H 5.921330 4.266021 2.849559 2.181922 1.091149 16 17 18 19 20 16 C 0.000000 17 C 2.444886 0.000000 18 C 2.237268 1.370700 0.000000 19 C 7.756728 6.618434 5.710458 0.000000 20 C 3.606623 2.538276 1.473540 4.237031 0.000000 21 C 4.734008 3.035170 2.507582 3.721168 1.404435 22 C 5.991685 4.412533 3.780865 2.454508 2.427981 23 C 6.343740 5.214583 4.281250 1.429230 2.807804 24 C 5.558131 4.947642 3.772531 2.454903 2.427821 25 C 4.173464 3.766783 2.494019 3.722709 1.403690 26 C 3.893147 6.285561 5.809280 10.383510 6.828985 27 C 4.912168 7.291358 6.620833 10.635027 7.450148 28 C 6.161155 8.577440 7.967963 11.972158 8.825989 29 C 6.610802 9.031996 8.610609 13.017746 9.619621 30 C 5.896942 8.249225 8.011325 12.824526 9.156259 31 C 4.555002 6.888301 6.658120 11.576987 7.825727 32 H 6.824621 7.967733 7.131185 9.086267 7.258335 33 H 5.754122 7.660567 7.270862 11.397079 8.150173 34 H 2.484027 4.262131 3.251772 7.176540 3.861188 35 H 2.115711 4.261158 4.335140 9.823430 5.710868 36 H 3.501429 1.078085 2.212501 6.611398 2.940525 37 H 4.840488 2.751583 2.732711 4.583399 2.162630 38 H 6.876527 5.074012 4.651798 2.676035 3.408795 39 H 6.197568 5.883692 4.639594 2.677124 3.408524 40 H 3.798297 4.038810 2.695850 4.592793 2.152204 41 H 4.938971 7.203225 6.356238 9.884219 6.999198 42 H 7.672889 10.096209 9.684790 14.036073 10.688165 43 H 6.535292 8.800340 8.704640 13.711734 9.924906 44 H 3.369099 5.115632 5.004745 9.925238 6.140400 45 H 2.557663 3.933719 3.554177 8.176735 4.508734 46 H 2.788509 4.837237 4.234735 8.632108 5.135770 47 H 2.701624 4.506571 4.420275 9.468136 5.609962 48 H 3.449891 5.731544 5.433812 10.289853 6.562663 21 22 23 24 25 21 C 0.000000 22 C 1.386023 0.000000 23 C 2.414732 1.403681 0.000000 24 C 2.789295 2.426331 1.402331 0.000000 25 C 2.415032 2.790130 2.415171 1.387302 0.000000 26 C 8.093087 9.144239 9.118587 8.019477 6.802892 27 C 8.772425 9.691127 9.467866 8.257708 7.165571 28 C 10.152328 11.072841 10.826958 9.594739 8.524119 29 C 10.910879 11.930707 11.810006 10.630475 9.478588 30 C 10.383085 11.502178 11.542788 10.456200 9.216293 31 C 9.027377 10.168871 10.268601 9.233225 7.963555 32 H 7.983297 8.462931 8.272494 7.565944 7.032033 33 H 9.153887 10.132463 10.219665 9.330205 8.262148 34 H 5.184465 6.077661 5.927388 4.810971 3.626354 35 H 6.809893 8.083616 8.422031 7.566832 6.189714 36 H 2.939604 4.258571 5.279871 5.286648 4.289389 37 H 1.082982 2.130981 3.389703 3.872029 3.402211 38 H 2.145870 1.082764 2.157866 3.407310 3.872862 39 H 3.872149 3.407587 2.156650 1.082857 2.146760 40 H 3.395894 3.871832 3.394650 2.140431 1.081706 41 H 8.337806 9.141972 8.788241 7.528384 6.538027 42 H 11.986581 12.996010 12.847181 11.647087 10.515946 43 H 11.106338 12.277768 12.401010 11.359233 10.086169 44 H 7.088538 8.259502 8.600539 7.839419 6.596783 45 H 5.437909 6.547296 6.865549 6.155756 4.962283 46 H 6.496136 7.485513 7.366082 6.203811 4.972073 47 H 6.814264 7.970874 8.124746 7.152327 5.838798 48 H 7.869727 8.976099 8.981920 7.867473 6.582480 26 27 28 29 30 26 C 0.000000 27 C 1.398690 0.000000 28 C 2.410205 1.384687 0.000000 29 C 2.835483 2.432381 1.384871 0.000000 30 C 2.449983 2.787925 2.378668 1.391982 0.000000 31 C 1.395878 2.376824 2.714615 2.394580 1.384538 32 H 5.748945 5.762190 6.598691 7.360455 7.352203 33 H 3.134979 3.613927 4.032004 4.073446 3.643578 34 H 3.211271 3.615081 4.997112 5.890900 5.655034 35 H 2.780679 4.069408 5.024719 5.083970 4.121732 36 H 7.334572 8.363517 9.643988 10.066551 9.238166 37 H 8.382082 9.201040 10.567295 11.213343 10.562400 38 H 10.113601 10.705475 12.089497 12.918452 12.444307 39 H 8.251748 8.308318 9.593435 10.720000 10.685433 40 H 5.999166 6.247533 7.582093 8.583571 8.411958 41 H 2.149617 1.080332 2.143572 3.403426 3.868097 42 H 3.917525 3.406948 2.148005 1.082248 2.164560 43 H 3.415014 3.869942 3.375163 2.162981 1.082548 44 H 2.772971 4.016284 4.964584 5.044306 4.120609 45 H 3.478271 4.495743 5.725829 6.169705 5.476029 46 H 3.370067 3.730947 4.793576 5.474599 5.233927 47 H 4.028726 4.781308 5.680763 5.976536 5.391443 48 H 2.692097 3.250584 3.974815 4.258636 3.839947 31 32 33 34 35 31 C 0.000000 32 H 6.595476 0.000000 33 H 3.142637 4.166313 0.000000 34 H 4.457814 5.126236 4.968348 0.000000 35 H 2.847563 7.170194 4.799342 3.506608 0.000000 36 H 7.880064 8.751310 8.579555 5.302815 5.200398 37 H 9.184707 8.381440 9.310378 5.707877 6.819001 38 H 11.095433 9.181899 10.961075 7.095653 8.947116 39 H 9.537212 7.676619 9.620329 5.090852 8.106700 40 H 7.217825 6.713841 7.689368 2.849162 5.657205 41 H 3.365298 5.420699 4.148250 3.170584 4.553650 42 H 3.387623 8.146521 4.841828 6.941169 6.090027 43 H 2.135990 8.135330 4.177317 6.577587 4.587502 44 H 2.875172 5.153796 2.743892 3.665094 2.556602 45 H 4.148998 4.586739 3.819925 2.576372 3.027483 46 H 4.258575 7.603289 6.284490 2.699938 3.065240 47 H 4.411842 8.712893 6.841273 3.926089 2.499407 48 H 3.052190 8.027904 5.746574 3.770075 2.478465 36 37 38 39 40 36 H 0.000000 37 H 2.329672 0.000000 38 H 4.718738 2.453353 0.000000 39 H 6.296958 4.954847 4.302071 0.000000 40 H 4.761203 4.299043 4.954568 2.467871 0.000000 41 H 8.277710 8.876228 10.177585 7.478448 5.577750 42 H 11.126659 12.294598 13.989070 11.696256 9.600313 43 H 9.739204 11.203138 13.189055 11.640348 9.322411 44 H 5.998089 7.079114 9.053953 8.368808 6.174772 45 H 4.836099 5.525409 7.356187 6.733712 4.662782 46 H 5.845761 6.931064 8.509311 6.425072 4.093394 47 H 5.395013 7.003624 8.900009 7.565000 5.180674 48 H 6.724345 8.147161 9.962485 8.131985 5.749831 41 42 43 44 45 41 H 0.000000 42 H 4.286383 0.000000 43 H 4.950232 2.521814 0.000000 44 H 4.486866 6.044912 4.606383 0.000000 45 H 4.559314 7.228052 6.134384 1.765931 0.000000 46 H 3.604087 6.424405 6.050473 4.796893 4.438528 47 H 4.978862 6.887280 5.948397 4.902995 4.831758 48 H 3.634647 5.152278 4.516698 4.434421 4.752264 46 47 48 46 H 0.000000 47 H 1.771144 0.000000 48 H 1.771831 1.767417 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): 0.2274938 0.0708291 0.0646448 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 3101.4093251849 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 : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.03D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.33D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-104892.chk" B after Tr= 0.015717 0.003576 -0.005147 Rot= 1.000000 -0.000106 0.000318 -0.000307 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= 41092203. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 315. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2053 978. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 148. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2453 623. Error on total polarization charges = 0.01062 SCF Done: E(RB3LYP) = -1795.81334624 A.U. after 13 cycles NFock= 13 Conv=0.28D-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 0.000015537 0.000266807 -0.000114857 2 9 0.000155816 0.000601137 0.000074063 3 9 -0.000185696 0.000039816 0.000089563 4 8 -0.000172950 -0.000218903 0.000413519 5 7 0.000521049 -0.000103348 0.000515402 6 7 -0.000192025 -0.000799020 0.000559713 7 7 -0.000110607 0.000348128 -0.000420986 8 7 0.000009101 -0.000096401 -0.000289448 9 7 -0.000093383 0.000139794 -0.000226468 10 6 -0.001278410 0.000012688 -0.000776918 11 6 0.000643830 0.000292735 0.000261970 12 6 0.000585772 -0.000001224 -0.000249479 13 6 -0.000582229 -0.000150371 -0.000030315 14 6 0.000007271 0.000146223 0.000317332 15 6 0.000052762 0.000001612 0.000102115 16 6 -0.000149298 -0.000364498 -0.000004526 17 6 -0.000011929 -0.000042046 -0.000121450 18 6 0.000316006 -0.000096219 -0.000016960 19 6 0.000177726 -0.000273024 0.000481075 20 6 0.000128530 -0.000031320 -0.000025870 21 6 0.000132361 -0.000130857 -0.000301823 22 6 0.000176654 -0.000046845 -0.000287419 23 6 0.000077382 0.000016146 -0.000047479 24 6 -0.000290927 0.000098435 0.000262434 25 6 -0.000280847 0.000155451 0.000108897 26 6 -0.000218318 -0.000442745 -0.000101819 27 6 0.000126625 0.000105272 0.000157413 28 6 0.000106818 0.000041542 -0.000053354 29 6 0.000209303 -0.000106008 -0.000105313 30 6 -0.000052696 0.000025554 0.000126300 31 6 -0.000009445 0.000074831 0.000007802 32 1 -0.000087674 -0.000033688 -0.000041971 33 1 0.000071881 0.000076688 -0.000142085 34 1 0.000183469 0.000487936 0.000056776 35 1 0.000148124 -0.000185736 0.000133606 36 1 0.000025377 0.000005088 -0.000049756 37 1 -0.000041411 0.000056036 -0.000031396 38 1 0.000118932 -0.000052083 0.000007873 39 1 0.000011037 0.000004553 0.000107100 40 1 -0.000068545 0.000053731 -0.000004543 41 1 0.000015257 -0.000069873 0.000031611 42 1 0.000037991 -0.000022558 0.000039592 43 1 -0.000044366 -0.000006405 0.000038718 44 1 -0.000294977 0.000273127 -0.000357585 45 1 0.000122205 0.000011701 0.000006797 46 1 -0.000028057 0.000002716 -0.000079815 47 1 -0.000064037 -0.000072361 -0.000010817 48 1 0.000081010 0.000007786 -0.000007219 ------------------------------------------------------------------- Cartesian Forces: Max 0.001278410 RMS 0.000247969 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001031677 RMS 0.000240919 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= 3.57D-05 DEPred=-5.55D-05 R=-6.42D-01 Trust test=-6.42D-01 RLast= 1.07D-01 DXMaxT set to 1.82D-01 ITU= -1 1 0 Eigenvalues --- 0.00209 0.00231 0.00265 0.00592 0.00715 Eigenvalues --- 0.00983 0.01083 0.01174 0.01308 0.01523 Eigenvalues --- 0.01602 0.01640 0.01692 0.01739 0.01761 Eigenvalues --- 0.01951 0.02046 0.02057 0.02117 0.02122 Eigenvalues --- 0.02143 0.02153 0.02157 0.02158 0.02187 Eigenvalues --- 0.02188 0.02195 0.02200 0.02228 0.02235 Eigenvalues --- 0.02252 0.02269 0.02284 0.02319 0.02417 Eigenvalues --- 0.02475 0.02512 0.02588 0.03984 0.04353 Eigenvalues --- 0.04725 0.05237 0.05353 0.05448 0.05568 Eigenvalues --- 0.05860 0.06310 0.07227 0.09680 0.12699 Eigenvalues --- 0.14775 0.15995 0.15998 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16065 0.16744 Eigenvalues --- 0.17320 0.17835 0.19140 0.21748 0.22021 Eigenvalues --- 0.22295 0.22565 0.23187 0.23539 0.23710 Eigenvalues --- 0.23725 0.24337 0.24673 0.24874 0.24997 Eigenvalues --- 0.24997 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25379 0.26397 0.27078 0.28297 0.28503 Eigenvalues --- 0.29400 0.31026 0.32100 0.33022 0.34570 Eigenvalues --- 0.34593 0.34686 0.34750 0.34905 0.35011 Eigenvalues --- 0.35364 0.35576 0.35644 0.35646 0.35675 Eigenvalues --- 0.35728 0.35772 0.35953 0.36104 0.36160 Eigenvalues --- 0.36266 0.36906 0.40930 0.41423 0.42126 Eigenvalues --- 0.42168 0.42731 0.43265 0.45166 0.45326 Eigenvalues --- 0.46111 0.46385 0.46439 0.46735 0.46956 Eigenvalues --- 0.47901 0.47991 0.48221 0.48809 0.50078 Eigenvalues --- 0.51016 0.51335 0.53131 0.53445 0.58598 Eigenvalues --- 0.61800 0.64293 1.30400 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 1 RFO step: Lambda=-1.52640010D-04. EnCoef did 3 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.35957 0.35179 0.28864 Iteration 1 RMS(Cart)= 0.04772061 RMS(Int)= 0.00022388 Iteration 2 RMS(Cart)= 0.00063539 RMS(Int)= 0.00000075 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000075 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31123 -0.00023 0.00100 -0.00219 -0.00119 3.31004 R2 3.26150 0.00018 0.00066 -0.00091 -0.00025 3.26126 R3 2.58619 0.00006 0.00028 -0.00042 -0.00014 2.58606 R4 2.56445 -0.00021 -0.00297 0.00515 0.00218 2.56663 R5 2.67266 -0.00005 -0.00199 0.00348 0.00149 2.67415 R6 1.84100 -0.00020 -0.00146 0.00261 0.00115 1.84215 R7 2.57060 -0.00065 -0.00058 0.00042 -0.00017 2.57043 R8 2.55236 0.00044 0.00183 -0.00281 -0.00097 2.55139 R9 2.74834 -0.00047 -0.00231 0.00368 0.00137 2.74970 R10 2.49712 0.00002 -0.00005 0.00007 0.00003 2.49715 R11 2.57401 -0.00003 -0.00020 0.00030 0.00010 2.57411 R12 2.49839 -0.00091 -0.00198 0.00277 0.00079 2.49918 R13 2.46020 -0.00008 -0.00060 0.00112 0.00052 2.46072 R14 2.61579 -0.00021 -0.00042 0.00061 0.00020 2.61599 R15 2.18500 -0.00026 -0.00035 0.00053 0.00018 2.18519 R16 2.03974 -0.00010 -0.00010 0.00002 -0.00008 2.03965 R17 2.03831 0.00009 0.00031 -0.00049 -0.00018 2.03813 R18 2.95375 -0.00034 -0.00005 -0.00033 -0.00038 2.95337 R19 2.05846 0.00047 0.00067 -0.00068 -0.00001 2.05845 R20 2.05680 -0.00001 0.00044 -0.00080 -0.00036 2.05643 R21 2.97899 -0.00014 -0.00031 0.00079 0.00048 2.97947 R22 2.89729 -0.00021 -0.00002 -0.00054 -0.00057 2.89673 R23 2.91439 0.00004 -0.00007 0.00022 0.00014 2.91453 R24 2.85516 -0.00045 -0.00071 0.00106 0.00036 2.85552 R25 2.06202 -0.00025 0.00036 -0.00081 -0.00044 2.06158 R26 2.06114 -0.00004 -0.00012 0.00017 0.00004 2.06119 R27 2.06329 0.00009 0.00022 -0.00026 -0.00004 2.06325 R28 2.06197 0.00001 0.00003 -0.00007 -0.00003 2.06194 R29 2.59025 0.00017 0.00010 -0.00011 -0.00001 2.59023 R30 2.03729 -0.00006 -0.00007 0.00005 -0.00002 2.03726 R31 2.78459 0.00006 -0.00006 0.00021 0.00016 2.78474 R32 2.70085 0.00027 0.00063 -0.00083 -0.00020 2.70066 R33 2.65400 -0.00025 -0.00063 0.00087 0.00024 2.65424 R34 2.65259 -0.00040 -0.00070 0.00087 0.00016 2.65275 R35 2.61920 0.00016 0.00005 0.00007 0.00012 2.61932 R36 2.04654 0.00005 0.00026 -0.00041 -0.00015 2.04639 R37 2.65257 -0.00032 -0.00048 0.00052 0.00004 2.65261 R38 2.04613 -0.00001 0.00011 -0.00022 -0.00011 2.04602 R39 2.65002 -0.00023 -0.00042 0.00051 0.00009 2.65011 R40 2.62162 0.00019 0.00006 0.00008 0.00014 2.62176 R41 2.04630 -0.00003 0.00008 -0.00020 -0.00011 2.04619 R42 2.04413 -0.00001 0.00010 -0.00019 -0.00009 2.04404 R43 2.64314 -0.00004 -0.00008 0.00004 -0.00004 2.64310 R44 2.63783 0.00015 -0.00003 0.00013 0.00009 2.63792 R45 2.61668 -0.00009 0.00035 -0.00073 -0.00038 2.61630 R46 2.04153 0.00006 0.00008 -0.00004 0.00003 2.04157 R47 2.61703 -0.00014 0.00034 -0.00071 -0.00037 2.61665 R48 2.63046 0.00020 0.00007 0.00010 0.00017 2.63063 R49 2.04515 -0.00004 0.00001 -0.00007 -0.00006 2.04509 R50 2.61640 -0.00004 -0.00003 0.00002 -0.00001 2.61639 R51 2.04572 0.00001 0.00008 -0.00013 -0.00005 2.04567 A1 1.55896 -0.00028 -0.00062 0.00083 0.00021 1.55917 A2 1.87728 -0.00008 0.00258 -0.00478 -0.00219 1.87509 A3 1.90509 0.00049 0.00008 0.00089 0.00097 1.90607 A4 2.11019 -0.00024 -0.00198 0.00286 0.00087 2.11106 A5 2.26790 -0.00026 0.00190 -0.00374 -0.00185 2.26606 A6 1.79531 -0.00100 -0.00104 -0.00031 -0.00135 1.79396 A7 1.79393 -0.00065 -0.00041 -0.00091 -0.00132 1.79261 A8 1.96805 -0.00000 0.00017 -0.00003 0.00014 1.96819 A9 2.00231 0.00103 0.00124 0.00023 0.00147 2.00378 A10 2.12623 -0.00054 -0.00060 -0.00023 -0.00083 2.12541 A11 2.15461 -0.00049 -0.00064 0.00000 -0.00064 2.15397 A12 1.92813 0.00013 0.00013 0.00009 0.00023 1.92836 A13 2.14921 0.00008 -0.00003 0.00044 0.00041 2.14962 A14 2.20580 -0.00020 -0.00009 -0.00056 -0.00065 2.20515 A15 1.98667 0.00020 -0.00045 0.00140 0.00095 1.98762 A16 1.89763 -0.00008 0.00147 -0.00291 -0.00144 1.89620 A17 1.85066 -0.00009 -0.00097 0.00116 0.00019 1.85085 A18 1.92621 -0.00017 -0.00124 0.00186 0.00062 1.92683 A19 1.90778 0.00002 0.00041 -0.00084 -0.00042 1.90736 A20 1.89143 0.00013 0.00086 -0.00082 0.00004 1.89147 A21 1.91801 0.00006 0.00104 -0.00239 -0.00135 1.91667 A22 1.92463 -0.00041 -0.00101 0.00231 0.00130 1.92594 A23 1.86454 0.00012 -0.00076 0.00043 -0.00034 1.86420 A24 1.90117 0.00041 0.00088 -0.00031 0.00057 1.90173 A25 1.92464 -0.00065 -0.00104 0.00081 -0.00023 1.92441 A26 1.93081 0.00046 0.00086 -0.00085 0.00001 1.93082 A27 1.95810 0.00013 -0.00100 0.00149 0.00049 1.95858 A28 1.93625 -0.00013 -0.00127 0.00281 0.00155 1.93780 A29 1.87894 0.00003 0.00077 -0.00131 -0.00054 1.87839 A30 1.91528 -0.00029 -0.00047 -0.00042 -0.00089 1.91439 A31 1.89294 -0.00004 0.00107 -0.00218 -0.00110 1.89183 A32 1.87982 0.00032 0.00106 -0.00061 0.00044 1.88026 A33 1.93376 0.00008 -0.00107 0.00201 0.00094 1.93470 A34 1.92033 0.00006 0.00115 -0.00174 -0.00058 1.91974 A35 1.93273 -0.00004 -0.00012 0.00001 -0.00012 1.93261 A36 1.89343 -0.00004 0.00032 -0.00055 -0.00024 1.89319 A37 1.89539 -0.00006 -0.00057 0.00070 0.00013 1.89553 A38 1.88704 0.00001 0.00031 -0.00047 -0.00016 1.88689 A39 1.97853 0.00031 0.00027 -0.00033 -0.00006 1.97846 A40 2.13123 0.00053 -0.00076 0.00187 0.00111 2.13234 A41 2.17320 -0.00083 0.00055 -0.00172 -0.00117 2.17203 A42 1.93040 0.00020 0.00020 0.00003 0.00023 1.93063 A43 2.10357 -0.00010 0.00057 -0.00120 -0.00063 2.10295 A44 2.24893 -0.00010 -0.00078 0.00120 0.00041 2.24934 A45 1.98877 -0.00022 -0.00002 -0.00051 -0.00053 1.98824 A46 2.08956 0.00010 -0.00027 0.00076 0.00050 2.09006 A47 2.20473 0.00012 0.00029 -0.00026 0.00003 2.20476 A48 2.11537 0.00011 0.00062 -0.00092 -0.00031 2.11506 A49 2.09721 0.00008 -0.00012 0.00042 0.00030 2.09751 A50 2.07060 -0.00019 -0.00050 0.00050 0.00001 2.07061 A51 2.11079 0.00011 0.00023 -0.00020 0.00004 2.11083 A52 2.09846 -0.00011 -0.00066 0.00090 0.00024 2.09870 A53 2.07380 -0.00000 0.00041 -0.00067 -0.00027 2.07353 A54 2.09262 0.00014 0.00075 -0.00105 -0.00031 2.09231 A55 2.09847 0.00006 0.00068 -0.00097 -0.00030 2.09818 A56 2.09205 -0.00020 -0.00143 0.00203 0.00060 2.09266 A57 2.09595 0.00010 0.00052 -0.00071 -0.00019 2.09576 A58 2.09816 0.00022 0.00094 -0.00130 -0.00035 2.09781 A59 2.08907 -0.00032 -0.00146 0.00201 0.00055 2.08961 A60 2.09334 0.00021 0.00106 -0.00148 -0.00042 2.09292 A61 2.09193 -0.00021 -0.00139 0.00198 0.00059 2.09252 A62 2.09791 -0.00000 0.00033 -0.00050 -0.00017 2.09774 A63 2.10989 0.00004 -0.00009 0.00024 0.00015 2.11003 A64 2.08422 -0.00011 -0.00099 0.00152 0.00053 2.08475 A65 2.08905 0.00007 0.00108 -0.00176 -0.00068 2.08837 A66 2.10017 -0.00067 -0.00057 -0.00007 -0.00064 2.09954 A67 2.14906 0.00058 0.00001 0.00075 0.00077 2.14983 A68 2.03393 0.00009 0.00053 -0.00067 -0.00014 2.03379 A69 2.09399 0.00002 0.00029 -0.00058 -0.00029 2.09370 A70 2.08919 -0.00003 -0.00078 0.00132 0.00054 2.08973 A71 2.10000 0.00001 0.00049 -0.00073 -0.00024 2.09976 A72 2.06708 0.00001 0.00095 -0.00166 -0.00072 2.06637 A73 2.07170 -0.00003 0.00011 -0.00023 -0.00012 2.07158 A74 2.14441 0.00001 -0.00106 0.00190 0.00084 2.14524 A75 2.05731 0.00000 0.00079 -0.00140 -0.00061 2.05670 A76 2.10445 -0.00004 -0.00142 0.00242 0.00100 2.10545 A77 2.12143 0.00004 0.00063 -0.00102 -0.00039 2.12104 A78 2.08013 0.00005 -0.00003 0.00013 0.00010 2.08023 A79 2.11835 0.00003 0.00085 -0.00140 -0.00055 2.11780 A80 2.08470 -0.00008 -0.00082 0.00127 0.00045 2.08515 A81 2.08329 0.00030 0.00048 -0.00047 0.00001 2.08331 A82 2.04329 -0.00014 0.00003 -0.00015 -0.00012 2.04317 A83 2.15660 -0.00017 -0.00051 0.00062 0.00011 2.15671 A84 3.13800 0.00020 0.00170 0.00014 0.00183 3.13984 A85 3.14535 -0.00009 -0.00131 0.00137 0.00006 3.14541 D1 0.00067 -0.00005 -0.00186 0.00319 0.00133 0.00200 D2 3.12020 -0.00010 0.00144 -0.00558 -0.00415 3.11605 D3 0.00608 0.00005 0.00134 -0.00192 -0.00058 0.00550 D4 -3.11209 0.00002 0.00169 -0.00292 -0.00123 -3.11332 D5 1.26707 0.00004 -0.01927 0.02885 0.00959 1.27666 D6 -0.82898 -0.00024 -0.02038 0.02930 0.00892 -0.82006 D7 -2.92811 -0.00064 -0.02039 0.02876 0.00837 -2.91974 D8 -0.00310 0.00004 0.00090 -0.00123 -0.00033 -0.00343 D9 3.13628 0.00005 -0.00120 0.00324 0.00204 3.13832 D10 0.00201 -0.00003 -0.00079 0.00097 0.00018 0.00220 D11 -3.13039 -0.00004 -0.00241 0.00398 0.00157 -3.12882 D12 -3.13710 -0.00005 0.00157 -0.00404 -0.00247 -3.13957 D13 0.01368 -0.00005 -0.00005 -0.00104 -0.00109 0.01260 D14 -1.65113 -0.00007 -0.00288 0.00560 0.00273 -1.64841 D15 2.47724 0.00008 -0.00207 0.00441 0.00234 2.47958 D16 0.44674 0.00001 -0.00328 0.00618 0.00289 0.44964 D17 1.48773 -0.00005 -0.00547 0.01112 0.00565 1.49338 D18 -0.66708 0.00009 -0.00466 0.00992 0.00526 -0.66181 D19 -2.69758 0.00002 -0.00587 0.01169 0.00581 -2.69176 D20 0.00329 -0.00004 -0.00074 0.00113 0.00039 0.00369 D21 3.13721 0.00000 -0.00022 0.00049 0.00027 3.13749 D22 -0.00215 0.00002 0.00028 -0.00058 -0.00029 -0.00244 D23 -3.13593 -0.00002 -0.00025 0.00008 -0.00017 -3.13610 D24 -0.00001 0.00001 0.00032 -0.00026 0.00005 0.00005 D25 3.13203 0.00002 0.00200 -0.00338 -0.00138 3.13065 D26 -0.00726 0.00004 0.00185 -0.00355 -0.00171 -0.00897 D27 -3.12617 0.00007 -0.00153 0.00542 0.00388 -3.12229 D28 0.01226 -0.00000 -0.00079 0.00205 0.00126 0.01352 D29 3.13800 -0.00001 -0.00113 0.00220 0.00107 3.13906 D30 0.93092 0.00006 -0.00848 0.01032 0.00185 0.93277 D31 3.04116 -0.00016 -0.00852 0.01150 0.00298 3.04413 D32 -1.12004 0.00027 -0.00755 0.01076 0.00321 -1.11683 D33 3.07011 -0.00004 -0.00781 0.00894 0.00112 3.07124 D34 -1.10283 -0.00025 -0.00786 0.01011 0.00225 -1.10058 D35 1.01916 0.00017 -0.00688 0.00937 0.00249 1.02164 D36 -1.13448 0.00003 -0.00725 0.00854 0.00129 -1.13319 D37 0.97576 -0.00019 -0.00729 0.00971 0.00242 0.97818 D38 3.09775 0.00024 -0.00632 0.00898 0.00265 3.10040 D39 -1.06063 -0.00021 -0.00627 -0.02869 -0.03496 -1.09558 D40 1.08847 -0.00058 -0.00853 -0.02609 -0.03461 1.05385 D41 3.14122 -0.00025 -0.00749 -0.02604 -0.03353 3.10768 D42 3.11638 -0.00029 -0.00749 -0.02698 -0.03446 3.08192 D43 -1.01771 -0.00066 -0.00975 -0.02437 -0.03412 -1.05183 D44 1.03504 -0.00033 -0.00872 -0.02432 -0.03304 1.00200 D45 0.99815 -0.00004 -0.00731 -0.02725 -0.03455 0.96360 D46 -3.13594 -0.00041 -0.00957 -0.02464 -0.03421 3.11303 D47 -1.08319 -0.00008 -0.00854 -0.02459 -0.03313 -1.11632 D48 -0.03984 0.00032 0.01612 0.00411 0.02022 -0.01962 D49 3.10898 0.00057 0.01999 0.00245 0.02244 3.13142 D50 2.04389 0.00010 0.01634 0.00194 0.01828 2.06216 D51 -1.09048 0.00035 0.02021 0.00028 0.02050 -1.06998 D52 -2.13500 0.00049 0.01732 0.00153 0.01884 -2.11616 D53 1.01382 0.00074 0.02119 -0.00013 0.02106 1.03488 D54 1.03132 -0.00015 -0.00432 0.00800 0.00368 1.03500 D55 3.12505 -0.00011 -0.00386 0.00747 0.00361 3.12866 D56 -1.07301 -0.00009 -0.00281 0.00578 0.00297 -1.07004 D57 -1.12953 0.00014 -0.00164 0.00363 0.00199 -1.12754 D58 0.96419 0.00017 -0.00118 0.00310 0.00192 0.96611 D59 3.04932 0.00019 -0.00013 0.00141 0.00128 3.05060 D60 3.10443 -0.00006 -0.00327 0.00586 0.00259 3.10702 D61 -1.08503 -0.00002 -0.00281 0.00533 0.00252 -1.08251 D62 1.00010 -0.00000 -0.00177 0.00364 0.00188 1.00197 D63 2.33758 -0.00001 -0.00582 0.00380 -0.00202 2.33557 D64 -0.82859 -0.00005 -0.00215 -0.00595 -0.00810 -0.83669 D65 -1.77204 -0.00014 -0.00832 0.00737 -0.00094 -1.77298 D66 1.34497 -0.00017 -0.00464 -0.00238 -0.00702 1.33795 D67 0.28537 -0.00017 -0.00668 0.00418 -0.00250 0.28287 D68 -2.88081 -0.00020 -0.00301 -0.00557 -0.00858 -2.88939 D69 -0.01147 -0.00004 -0.00063 0.00041 -0.00022 -0.01169 D70 -3.13597 -0.00003 -0.00026 0.00024 -0.00002 -3.13599 D71 3.10422 0.00000 -0.00099 0.00147 0.00048 3.10470 D72 -0.02028 0.00001 -0.00062 0.00130 0.00068 -0.01960 D73 2.85179 0.00003 -0.00329 0.00702 0.00373 2.85552 D74 -0.29333 0.00003 -0.00344 0.00727 0.00383 -0.28949 D75 -0.30779 0.00002 -0.00367 0.00719 0.00351 -0.30428 D76 2.83028 0.00002 -0.00383 0.00744 0.00361 2.83389 D77 3.12606 0.00000 -0.00057 0.00110 0.00053 3.12659 D78 -0.03341 -0.00001 -0.00184 0.00294 0.00110 -0.03231 D79 -0.01206 0.00000 -0.00042 0.00085 0.00043 -0.01163 D80 3.11166 -0.00001 -0.00169 0.00268 0.00100 3.11266 D81 -3.12820 0.00000 0.00071 -0.00121 -0.00050 -3.12870 D82 0.00626 0.00001 0.00094 -0.00154 -0.00060 0.00566 D83 0.00996 0.00000 0.00056 -0.00096 -0.00040 0.00956 D84 -3.13876 0.00001 0.00079 -0.00130 -0.00050 -3.13927 D85 0.00601 -0.00001 -0.00011 -0.00000 -0.00011 0.00590 D86 3.13801 -0.00001 -0.00046 0.00055 0.00009 3.13810 D87 -3.11796 0.00001 0.00116 -0.00183 -0.00068 -3.11863 D88 0.01405 0.00001 0.00080 -0.00128 -0.00048 0.01357 D89 3.14137 0.00000 0.00038 -0.00064 -0.00026 3.14111 D90 0.00233 0.00001 0.00050 -0.00074 -0.00024 0.00209 D91 0.00933 0.00001 0.00072 -0.00118 -0.00046 0.00887 D92 -3.12971 0.00001 0.00084 -0.00127 -0.00043 -3.13014 D93 3.13975 0.00000 -0.00024 0.00053 0.00029 3.14004 D94 0.00032 -0.00001 -0.00064 0.00099 0.00035 0.00067 D95 -0.00439 -0.00000 -0.00036 0.00062 0.00026 -0.00413 D96 3.13936 -0.00001 -0.00076 0.00108 0.00032 3.13968 D97 -0.00185 -0.00000 -0.00017 0.00023 0.00006 -0.00179 D98 -3.13629 -0.00001 -0.00040 0.00055 0.00016 -3.13613 D99 3.13758 0.00001 0.00023 -0.00022 0.00000 3.13758 D100 0.00313 0.00000 0.00000 0.00010 0.00010 0.00323 D101 -3.13366 0.00006 0.00145 -0.00082 0.00063 -3.13304 D102 0.00574 0.00014 0.00092 0.00123 0.00215 0.00789 D103 0.00116 -0.00017 -0.00218 0.00074 -0.00145 -0.00028 D104 3.14057 -0.00009 -0.00271 0.00278 0.00008 3.14065 D105 -0.00961 0.00024 -0.00014 0.00243 0.00229 -0.00732 D106 3.13399 -0.00010 -0.00205 0.00141 -0.00064 3.13335 D107 3.13895 0.00049 0.00360 0.00083 0.00443 -3.13980 D108 -0.00063 0.00015 0.00170 -0.00019 0.00150 0.00087 D109 3.14095 0.00008 0.00117 -0.00071 0.00045 3.14141 D110 -0.00059 0.00008 0.00131 -0.00100 0.00031 -0.00029 D111 0.00156 -0.00001 0.00169 -0.00277 -0.00108 0.00048 D112 -3.13999 -0.00001 0.00184 -0.00306 -0.00122 -3.14121 D113 3.14106 0.00006 0.00036 0.00036 0.00073 -3.14140 D114 -0.00021 -0.00004 -0.00054 0.00043 -0.00011 -0.00032 D115 -0.00058 0.00006 0.00022 0.00066 0.00087 0.00029 D116 3.14134 -0.00003 -0.00069 0.00072 0.00004 3.14137 D117 0.00111 -0.00009 -0.00076 -0.00009 -0.00084 0.00027 D118 -3.13914 -0.00015 -0.00104 -0.00054 -0.00158 -3.14072 D119 -3.14081 0.00000 0.00016 -0.00015 0.00001 -3.14080 D120 0.00212 -0.00006 -0.00012 -0.00061 -0.00073 0.00139 D121 -3.14015 -0.00035 -0.00209 -0.00113 -0.00323 3.13981 D122 -0.00052 -0.00001 -0.00023 -0.00013 -0.00036 -0.00088 D123 0.00013 -0.00029 -0.00181 -0.00069 -0.00251 -0.00237 D124 3.13976 0.00005 0.00005 0.00031 0.00036 3.14012 Item Value Threshold Converged? Maximum Force 0.001032 0.000450 NO RMS Force 0.000241 0.000300 YES Maximum Displacement 0.195146 0.001800 NO RMS Displacement 0.047811 0.001200 NO Predicted change in Energy=-7.489216D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.941805 8.033886 6.745771 2 9 0 -2.012965 10.790569 2.720511 3 9 0 2.421672 9.303466 -0.057715 4 8 0 1.114403 8.470048 4.483260 5 7 0 1.101688 11.301342 5.068104 6 7 0 2.080881 11.129391 5.996434 7 7 0 2.651742 12.765910 4.544505 8 7 0 -0.475946 7.370845 6.517285 9 7 0 3.724582 4.040214 11.967926 10 6 0 2.984057 12.024999 5.638171 11 6 0 1.465252 12.283125 4.215580 12 6 0 -0.106002 10.490159 5.095074 13 6 0 -0.040801 9.227547 4.176339 14 6 0 -1.339526 8.362424 4.401628 15 6 0 -1.393137 7.136661 3.467104 16 6 0 -1.447778 7.911264 5.839712 17 6 0 -2.156531 7.307662 8.100122 18 6 0 -0.847465 7.027409 7.805839 19 6 0 2.958121 4.549354 11.267596 20 6 0 0.135014 6.400445 8.707624 21 6 0 -0.080383 6.348461 10.094597 22 6 0 0.838744 5.741867 10.936313 23 6 0 2.007319 5.175309 10.403560 24 6 0 2.238581 5.229114 9.021430 25 6 0 1.310768 5.836573 8.187779 26 6 0 0.081051 9.646122 2.706756 27 6 0 1.207054 9.282994 1.960749 28 6 0 1.314655 9.673406 0.636815 29 6 0 0.344902 10.422583 -0.007879 30 6 0 -0.782189 10.792222 0.720745 31 6 0 -0.888251 10.401714 2.044826 32 1 0 3.905886 12.152717 6.184881 33 1 0 0.846134 12.612077 3.395999 34 1 0 0.956692 8.030631 5.339019 35 1 0 -2.200508 8.997018 4.186796 36 1 0 -2.702001 7.114186 9.009667 37 1 0 -0.965432 6.798884 10.526433 38 1 0 0.662432 5.711328 12.004130 39 1 0 3.139953 4.794512 8.607789 40 1 0 1.490975 5.871210 7.121800 41 1 0 1.989873 8.698673 2.422182 42 1 0 0.467124 10.707798 -1.044656 43 1 0 -1.575362 11.377111 0.272821 44 1 0 -0.952894 11.117189 4.819118 45 1 0 -0.234311 10.176014 6.129031 46 1 0 -0.528702 6.490380 3.624501 47 1 0 -2.298015 6.557717 3.662296 48 1 0 -1.408911 7.448477 2.421593 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.966364 0.000000 3 F 8.755920 5.440222 0.000000 4 O 4.664978 4.274639 4.798332 0.000000 5 N 5.462662 3.933592 5.657551 2.891095 0.000000 6 N 5.947356 5.254146 6.332682 3.208719 1.360214 7 N 7.650190 5.384090 5.763842 4.563068 2.195856 8 N 2.563648 5.335956 7.440553 2.806192 4.476367 9 N 9.362748 12.806305 13.191491 9.080567 10.354280 10 C 7.229911 5.916654 6.337676 4.179366 2.095703 11 C 6.624202 4.069514 5.296618 3.838529 1.350138 12 C 4.098763 3.060278 5.860768 2.438145 1.455081 13 C 4.054952 2.907216 4.898647 1.415097 2.530050 14 C 2.858364 3.029119 5.909137 2.457644 3.878267 15 C 3.735377 3.780560 5.627802 3.016331 5.111939 16 C 1.751598 4.282435 7.189611 2.952452 4.311356 17 C 1.725782 6.410263 9.565222 5.013167 5.979851 18 C 2.554017 6.432755 8.814940 4.119425 5.436994 19 C 8.209628 11.692610 12.294390 8.049742 9.352507 20 C 3.997976 7.728682 9.512491 4.804967 6.180563 21 C 4.716252 8.822945 10.865624 6.116842 7.154996 22 C 6.091514 10.055896 11.664445 7.011480 8.087817 23 C 6.785626 10.330686 11.253961 6.833927 8.174078 24 C 6.315202 9.418440 9.953127 5.688797 7.334389 25 C 4.999195 8.091991 9.013414 4.549419 6.296014 26 C 5.296283 2.386389 3.638436 2.367897 3.058990 27 C 6.455211 3.635732 2.355825 2.651892 3.706816 28 C 7.623964 4.082022 1.358202 4.035259 4.725659 29 C 7.881632 3.624785 2.359635 4.957304 5.206779 30 C 6.969455 2.348165 3.617612 4.811037 4.765263 31 C 5.650007 1.368482 4.072151 3.699718 3.729531 32 H 8.010633 6.992146 7.020764 4.924423 3.136169 33 H 6.821238 3.456678 5.035610 4.290747 2.139922 34 H 4.144544 4.826252 5.735069 0.974825 3.285114 35 H 2.832931 2.324218 6.282859 3.369603 4.122028 36 H 2.455316 7.317380 10.642480 6.073851 6.894654 37 H 4.441248 8.829683 11.391645 6.605940 7.371464 38 H 6.784920 10.915220 12.707733 8.023609 8.919062 39 H 7.137817 9.857246 9.794771 5.884229 7.682625 40 H 4.946524 7.473221 8.011991 3.722587 5.818552 41 H 6.592179 4.526339 2.588843 2.250947 3.816237 42 H 8.914110 4.509343 2.601242 5.998696 6.174205 43 H 7.412382 2.554743 4.515035 5.780454 5.492456 44 H 4.144215 2.373727 6.201676 3.375481 2.077791 45 H 3.507079 3.893494 6.789065 2.727253 2.043728 46 H 4.236484 4.638088 5.493348 2.712259 5.280863 47 H 3.478701 4.345716 6.607046 3.996947 6.003021 48 H 4.625039 3.409372 4.925577 3.414848 5.305817 6 7 8 9 10 6 N 0.000000 7 N 2.261012 0.000000 8 N 4.575513 6.540720 0.000000 9 N 9.413656 11.506344 7.645067 0.000000 10 C 1.321436 1.362163 5.865630 10.216212 0.000000 11 C 2.209422 1.322510 5.761648 11.539023 2.096942 12 C 2.450209 3.617640 3.448139 10.174049 3.492729 13 C 3.381019 4.461540 3.019391 10.089369 4.371780 14 C 4.679604 5.944857 2.490984 10.078471 5.799730 15 C 5.865851 7.015004 3.193695 10.394375 6.911528 16 C 4.778320 6.484691 1.302158 8.904682 6.050174 17 C 6.081676 8.096566 2.309488 7.760388 7.398657 18 C 5.354943 7.470686 1.384322 6.866580 6.659974 19 C 8.476531 10.620999 6.505312 1.156352 9.358225 20 C 5.787908 8.011531 2.472354 5.393076 7.012432 21 C 6.657575 8.913568 3.741511 4.828574 7.840512 22 C 7.414224 9.668472 4.889764 3.505412 8.494141 23 C 7.408054 9.610465 5.107849 2.585474 8.401262 24 C 6.632401 8.775924 4.269241 3.507638 7.627990 25 C 5.780052 7.942756 2.887368 4.831451 6.899060 26 C 4.125699 4.440591 4.472948 11.422382 4.762321 27 C 4.523219 4.570954 5.220232 11.574468 4.919326 28 C 5.606471 5.159595 6.564142 12.881564 5.773254 29 C 6.290070 5.615772 7.250149 13.984878 6.435120 30 C 6.011967 5.505313 6.737913 13.870822 6.315491 31 C 4.996045 4.936534 5.418399 12.657600 5.526478 32 H 2.100798 2.154000 6.494401 9.964397 1.079339 33 H 3.238089 2.145449 6.241861 12.459544 3.153207 34 H 3.361296 5.091887 1.968776 8.217485 4.489396 35 H 5.113913 6.154416 3.324113 10.964607 6.176964 36 H 6.933787 8.974532 3.351591 7.713727 8.234946 37 H 6.968085 9.190909 4.079217 5.628889 8.173485 38 H 8.213393 10.458035 5.844260 3.488653 9.261632 39 H 6.933361 8.960569 4.907385 3.493033 7.818112 40 H 5.409520 7.451625 2.546197 5.641498 6.503812 41 H 4.323419 4.635164 4.961175 10.762514 4.732382 42 H 7.235946 6.344061 8.319109 14.979821 7.261553 43 H 6.796265 6.168019 7.500147 14.788339 7.070717 44 H 3.254231 3.973298 4.140814 11.093594 4.122446 45 H 2.507315 4.188984 2.842200 9.349523 3.744007 46 H 5.827213 7.095344 3.024268 9.680211 6.857576 47 H 6.747084 7.988745 3.483113 10.563759 7.854651 48 H 6.205422 7.019313 4.201326 11.362283 7.112601 11 12 13 14 15 11 C 0.000000 12 C 2.541077 0.000000 13 C 3.406801 1.562855 0.000000 14 C 4.824239 2.555329 1.576667 0.000000 15 C 5.934366 3.943723 2.589137 1.542305 0.000000 16 C 5.498792 3.000925 2.545387 1.511075 2.496450 17 C 7.277514 4.833557 4.853695 3.931778 4.698603 18 C 6.772088 4.459670 4.320253 3.689586 4.374280 19 C 10.572171 9.098464 9.009159 8.952697 9.299209 20 C 7.520234 5.462085 5.343778 4.956332 5.508204 21 C 8.495415 6.492269 6.581527 6.168581 6.802078 22 C 9.399405 7.586758 7.656423 7.369822 7.919332 23 C 9.439597 7.803447 7.706732 7.575108 7.970222 24 C 8.570490 6.970792 6.682661 6.630464 6.904973 25 C 7.573657 5.764368 5.423753 5.266776 5.593399 26 C 3.338615 2.539971 1.532882 2.557051 3.008115 27 C 3.761877 3.606294 2.543434 3.645602 3.692810 28 C 4.431802 4.749887 3.816318 4.789277 4.666664 29 C 4.749149 5.123282 4.368588 5.150273 5.088572 30 C 4.414482 4.436578 3.865099 4.445609 4.612902 31 C 3.713604 3.150198 2.576856 3.149106 3.596992 32 H 3.138765 4.477390 5.307277 6.712723 7.786320 33 H 1.078531 2.880269 3.584777 4.883436 5.916043 34 H 4.427692 2.690373 1.944075 2.502280 3.134477 35 H 4.923121 2.727892 2.172001 1.090941 2.151913 36 H 8.189456 5.784501 5.908413 4.964722 5.695054 37 H 8.707008 6.622975 6.861271 6.332286 7.080336 38 H 10.222258 8.435804 8.610032 8.296637 8.895941 39 H 8.841688 7.437458 7.028993 7.105457 7.243011 40 H 7.039846 5.290807 4.720919 4.649432 4.824549 41 H 4.042252 3.840113 2.735034 3.887952 3.869949 42 H 5.581040 6.170261 5.450497 6.198933 6.047277 43 H 5.060784 5.118576 4.713062 5.117715 5.312068 44 H 2.751563 1.089286 2.194499 2.812918 4.226861 45 H 3.315076 1.088218 2.179459 2.737613 4.203142 46 H 6.154764 4.282463 2.834547 2.183096 1.090734 47 H 6.873762 4.724603 3.533730 2.173081 1.091824 48 H 5.903645 4.254045 2.848850 2.181892 1.091132 16 17 18 19 20 16 C 0.000000 17 C 2.444611 0.000000 18 C 2.237685 1.370693 0.000000 19 C 7.757340 6.618218 5.710254 0.000000 20 C 3.607316 2.538361 1.473623 4.236736 0.000000 21 C 4.734573 3.034533 2.507548 3.720916 1.404562 22 C 5.992479 4.412183 3.780976 2.454301 2.428171 23 C 6.344436 5.214442 4.281147 1.429126 2.807612 24 C 5.559362 4.948351 3.772957 2.454602 2.428062 25 C 4.174607 3.767486 2.494381 3.722361 1.403776 26 C 3.893901 6.289958 5.806932 10.370273 6.822591 27 C 4.896543 7.273758 6.593466 10.587303 7.414761 28 C 6.148684 8.564277 7.941724 11.915133 8.788731 29 C 6.611713 9.038783 8.602508 12.979217 9.601127 30 C 5.911577 8.275638 8.023506 12.814031 9.160742 31 C 4.573463 6.917247 6.676592 11.580336 7.839011 32 H 6.838917 7.993473 7.175698 9.194748 7.326141 33 H 5.773335 7.699454 7.314608 11.464294 8.203866 34 H 2.458947 4.223569 3.216619 7.160519 3.831469 35 H 2.116032 4.262626 4.336769 9.825014 5.712682 36 H 3.501004 1.078073 2.212699 6.611625 2.940971 37 H 4.841013 2.750374 2.732722 4.583009 2.162823 38 H 6.876974 5.073077 4.651613 2.676351 3.408813 39 H 6.198683 5.884419 4.639876 2.677264 3.408614 40 H 3.800242 4.040397 2.696851 4.592107 2.152570 41 H 4.910903 7.167049 6.310894 9.818132 6.944720 42 H 7.673459 10.103042 9.674951 13.990106 10.666328 43 H 6.558860 8.841087 8.729038 13.713344 9.941755 44 H 3.400658 5.169741 5.065365 10.000768 6.209001 45 H 2.585594 3.975874 3.619580 8.261705 4.586988 46 H 2.787610 4.832076 4.227718 8.622205 5.127060 47 H 2.701135 4.502970 4.415162 9.460501 5.603543 48 H 3.449524 5.729263 5.429790 10.282395 6.557153 21 22 23 24 25 21 C 0.000000 22 C 1.386086 0.000000 23 C 2.414590 1.403703 0.000000 24 C 2.789663 2.426775 1.402377 0.000000 25 C 2.415219 2.790378 2.414982 1.387378 0.000000 26 C 8.092023 9.140181 9.107112 8.002500 6.787230 27 C 8.742338 9.655878 9.423087 8.206778 7.117899 28 C 10.121811 11.034634 10.775063 9.534524 8.469851 29 C 10.901348 11.913367 11.776909 10.587094 9.441039 30 C 10.397531 11.510488 11.536376 10.439090 9.203018 31 C 9.048775 10.186031 10.274633 9.230703 7.963170 32 H 8.053920 8.548829 8.371740 7.665650 7.116173 33 H 9.217513 10.200793 10.283958 9.385762 8.311709 34 H 5.149830 6.048309 5.908152 4.801238 3.613128 35 H 6.812629 8.086349 8.423742 7.568111 6.190747 36 H 2.938757 4.258180 5.280140 5.288004 4.290700 37 H 1.082901 2.130806 3.389446 3.872326 3.402415 38 H 2.145700 1.082706 2.158208 3.407826 3.873056 39 H 3.872457 3.408089 2.157003 1.082797 2.146676 40 H 3.396242 3.872034 3.394237 2.140047 1.081659 41 H 8.287064 9.086156 8.724494 7.459878 6.472629 42 H 11.974413 12.974675 12.807900 11.596557 10.472747 43 H 11.135061 12.300160 12.406846 11.352629 10.083347 44 H 7.164686 8.338113 8.674952 7.906603 6.660102 45 H 5.513581 6.627448 6.950076 6.241233 5.045440 46 H 6.487162 7.476146 7.356389 6.194796 4.963328 47 H 6.807069 7.963428 8.117364 7.146063 5.832955 48 H 7.864478 8.970223 8.974949 7.860510 6.576001 26 27 28 29 30 26 C 0.000000 27 C 1.398668 0.000000 28 C 2.409809 1.384486 0.000000 29 C 2.835798 2.432584 1.384672 0.000000 30 C 2.450095 2.787914 2.378139 1.392070 0.000000 31 C 1.395928 2.376742 2.713986 2.394723 1.384535 32 H 5.745410 5.776010 6.606247 7.350119 7.327058 33 H 3.139633 3.643213 4.058127 4.078175 3.622195 34 H 3.210198 3.611621 4.993754 5.889401 5.654958 35 H 2.795955 4.080263 5.041452 5.109466 4.153059 36 H 7.340488 8.346957 9.632642 10.076967 9.269297 37 H 8.387446 9.179403 10.548281 11.216948 10.589233 38 H 10.112457 10.673468 12.055676 12.906786 12.458620 39 H 8.229046 8.250195 9.522171 10.663828 10.656509 40 H 5.977496 6.193329 7.519495 8.535854 8.387916 41 H 2.149941 1.080351 2.143259 3.403380 3.868095 42 H 3.917818 3.407348 2.148399 1.082216 2.164382 43 H 3.415269 3.869918 3.374507 2.162714 1.082523 44 H 2.774014 4.024912 4.971715 5.046450 4.114779 45 H 3.477385 4.499955 5.728556 6.169113 5.470781 46 H 3.342568 3.685053 4.738765 5.423983 5.196335 47 H 4.013883 4.754777 5.649110 5.949150 5.374149 48 H 2.670383 3.228174 3.943800 4.221789 3.803458 31 32 33 34 35 31 C 0.000000 32 H 6.571896 0.000000 33 H 3.117606 4.165448 0.000000 34 H 4.458426 5.138562 4.977670 0.000000 35 H 2.878059 7.158130 4.793333 3.497061 0.000000 36 H 7.912430 8.776696 8.621446 5.263037 5.201600 37 H 9.215422 8.440518 9.376464 5.667541 6.822625 38 H 11.117198 9.266885 11.034220 7.063247 8.950023 39 H 9.525735 7.784620 9.671540 5.091556 8.107204 40 H 7.208456 6.794626 7.728952 2.850765 5.657912 41 H 3.365463 5.455220 4.191801 3.165704 4.556552 42 H 3.387569 8.135053 4.846581 6.939612 6.116463 43 H 2.136240 8.099265 4.140413 6.578495 4.623294 44 H 2.865795 5.152220 2.737966 3.666559 2.539979 45 H 4.142380 4.588214 3.817228 2.577843 3.004703 46 H 4.233578 7.634342 6.278340 2.741959 3.065019 47 H 4.402267 8.726732 6.827288 3.946390 2.496957 48 H 3.022358 8.033634 5.718169 3.800836 2.478012 36 37 38 39 40 36 H 0.000000 37 H 2.327159 0.000000 38 H 4.717439 2.452816 0.000000 39 H 6.298478 4.955087 4.302766 0.000000 40 H 4.763410 4.299540 4.954715 2.467098 0.000000 41 H 8.241313 8.833002 10.124232 7.404518 5.507255 42 H 11.137631 12.297233 13.974036 11.631021 9.546300 43 H 9.786436 11.245832 13.218640 11.620520 9.307302 44 H 6.053438 7.156910 9.135481 8.430994 6.228574 45 H 4.874664 5.592557 7.433328 6.818391 4.742735 46 H 5.840580 6.922613 8.499641 6.416242 4.085776 47 H 5.391405 6.996450 8.891952 7.558987 5.176476 48 H 6.722094 8.142915 9.956564 8.124328 5.743609 41 42 43 44 45 41 H 0.000000 42 H 4.286527 0.000000 43 H 4.950221 2.521007 0.000000 44 H 4.500489 6.047140 4.596068 0.000000 45 H 4.568399 7.227489 6.126683 1.765798 0.000000 46 H 3.558841 6.370189 6.017424 4.797333 4.465784 47 H 4.950511 6.857445 5.936104 4.892481 4.841046 48 H 3.621425 5.114447 4.480970 4.406305 4.750183 46 47 48 46 H 0.000000 47 H 1.770997 0.000000 48 H 1.771921 1.767287 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): 0.2255001 0.0705537 0.0647961 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 3099.7643079185 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 : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.04D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.38D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-104892.chk" B after Tr= -0.022250 -0.001754 0.002107 Rot= 1.000000 -0.000018 -0.000332 0.000583 Ang= -0.08 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 3.77D-15 for 1633. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 3147 2925. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1633. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 1970 170. Error on total polarization charges = 0.01063 SCF Done: E(RB3LYP) = -1795.81338806 A.U. after 13 cycles NFock= 13 Conv=0.52D-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 -0.000111837 0.000369007 -0.000100433 2 9 -0.000116190 0.000059913 0.000162591 3 9 -0.000765750 0.000252827 0.000401129 4 8 -0.000877720 0.000254967 0.000149515 5 7 -0.000305839 -0.000764445 0.000589070 6 7 -0.000175614 -0.000478208 0.000199539 7 7 -0.000514090 -0.000160137 -0.000256524 8 7 -0.000114521 0.000320661 0.000331662 9 7 -0.000285186 0.000261906 -0.000304185 10 6 -0.000667302 0.000140624 -0.000483368 11 6 0.000982995 0.000741674 0.000161320 12 6 0.000629173 0.000088985 -0.000135010 13 6 0.000319851 -0.000101751 0.000069880 14 6 0.000317818 0.000060498 0.000105419 15 6 -0.000053688 -0.000107560 0.000136033 16 6 0.000019107 -0.000338794 -0.000232043 17 6 -0.000029280 -0.000064166 -0.000068250 18 6 0.000208155 -0.000065614 -0.000063357 19 6 0.000475364 -0.000468685 0.000567857 20 6 0.000143048 -0.000013651 -0.000002985 21 6 0.000216429 -0.000189471 -0.000361333 22 6 0.000111477 0.000010493 -0.000517698 23 6 0.000114296 -0.000001689 0.000043892 24 6 -0.000516892 0.000208302 0.000325165 25 6 -0.000268666 0.000149367 0.000128803 26 6 -0.000026414 -0.000024019 -0.000194699 27 6 0.000001107 -0.000012479 0.000082047 28 6 0.000826309 -0.000240467 -0.000555423 29 6 0.000062311 -0.000040258 -0.000024020 30 6 -0.000010436 -0.000006848 0.000056869 31 6 0.000097119 0.000163483 0.000024313 32 1 -0.000030702 -0.000013081 -0.000017378 33 1 0.000049069 0.000042624 -0.000199543 34 1 0.000490951 -0.000162076 -0.000379895 35 1 -0.000130372 0.000206685 -0.000091084 36 1 0.000035665 -0.000019535 -0.000039048 37 1 -0.000068333 0.000099583 -0.000032013 38 1 0.000163762 -0.000076325 0.000040486 39 1 0.000049017 -0.000018612 0.000142622 40 1 -0.000126022 0.000101599 -0.000076234 41 1 0.000000419 0.000052266 0.000090547 42 1 0.000100896 -0.000049888 0.000036529 43 1 -0.000085816 0.000004568 0.000080749 44 1 -0.000193512 0.000153382 -0.000255187 45 1 0.000022967 -0.000176168 0.000363634 46 1 0.000075286 0.000074714 0.000009703 47 1 -0.000050644 -0.000154386 0.000010072 48 1 0.000012235 -0.000069814 0.000080264 ------------------------------------------------------------------- Cartesian Forces: Max 0.000982995 RMS 0.000278350 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000991486 RMS 0.000200237 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= -4.18D-05 DEPred=-7.49D-05 R= 5.58D-01 TightC=F SS= 1.41D+00 RLast= 1.18D-01 DXNew= 3.0553D-01 3.5269D-01 Trust test= 5.58D-01 RLast= 1.18D-01 DXMaxT set to 3.06D-01 ITU= 1 -1 1 0 Eigenvalues --- 0.00230 0.00245 0.00397 0.00576 0.00714 Eigenvalues --- 0.01003 0.01072 0.01188 0.01415 0.01529 Eigenvalues --- 0.01617 0.01648 0.01707 0.01738 0.01761 Eigenvalues --- 0.01957 0.02051 0.02058 0.02117 0.02123 Eigenvalues --- 0.02144 0.02155 0.02158 0.02160 0.02188 Eigenvalues --- 0.02193 0.02197 0.02204 0.02228 0.02236 Eigenvalues --- 0.02252 0.02269 0.02286 0.02320 0.02430 Eigenvalues --- 0.02484 0.02513 0.02583 0.03999 0.04377 Eigenvalues --- 0.04788 0.05248 0.05358 0.05453 0.05580 Eigenvalues --- 0.05935 0.06335 0.07189 0.09711 0.12743 Eigenvalues --- 0.15390 0.15996 0.15998 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16062 0.16314 0.16769 Eigenvalues --- 0.17709 0.18590 0.19610 0.21812 0.22012 Eigenvalues --- 0.22311 0.22599 0.23126 0.23552 0.23712 Eigenvalues --- 0.23805 0.24292 0.24667 0.24949 0.24996 Eigenvalues --- 0.24998 0.25000 0.25000 0.25000 0.25161 Eigenvalues --- 0.25740 0.26417 0.27121 0.28290 0.28466 Eigenvalues --- 0.29381 0.30597 0.32246 0.32851 0.34575 Eigenvalues --- 0.34660 0.34749 0.34782 0.34956 0.35149 Eigenvalues --- 0.35365 0.35600 0.35638 0.35646 0.35677 Eigenvalues --- 0.35724 0.35780 0.35950 0.36132 0.36163 Eigenvalues --- 0.36254 0.38048 0.41130 0.41461 0.42010 Eigenvalues --- 0.42165 0.42747 0.43264 0.45167 0.45834 Eigenvalues --- 0.46012 0.46404 0.46472 0.46832 0.46964 Eigenvalues --- 0.47896 0.47989 0.48192 0.48911 0.50614 Eigenvalues --- 0.50935 0.51256 0.53146 0.53521 0.58958 Eigenvalues --- 0.62198 0.64238 1.30637 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 1 RFO step: Lambda=-6.69415098D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.35699 0.23581 0.45715 -0.04995 Iteration 1 RMS(Cart)= 0.02692122 RMS(Int)= 0.00006998 Iteration 2 RMS(Cart)= 0.00020284 RMS(Int)= 0.00000135 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000135 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31004 -0.00001 0.00124 -0.00079 0.00045 3.31049 R2 3.26126 0.00015 0.00031 0.00011 0.00042 3.26168 R3 2.58606 0.00019 0.00014 0.00007 0.00022 2.58627 R4 2.56663 -0.00090 -0.00239 0.00065 -0.00174 2.56489 R5 2.67415 -0.00042 -0.00159 0.00045 -0.00114 2.67301 R6 1.84215 -0.00034 -0.00136 0.00057 -0.00080 1.84135 R7 2.57043 -0.00045 0.00012 -0.00057 -0.00045 2.56998 R8 2.55139 0.00068 0.00107 0.00007 0.00114 2.55254 R9 2.74970 -0.00082 -0.00164 0.00011 -0.00153 2.74817 R10 2.49715 0.00005 -0.00002 0.00001 -0.00001 2.49714 R11 2.57411 -0.00013 -0.00011 -0.00005 -0.00016 2.57395 R12 2.49918 -0.00099 -0.00093 -0.00036 -0.00129 2.49789 R13 2.46072 -0.00013 -0.00063 0.00031 -0.00031 2.46041 R14 2.61599 -0.00028 -0.00029 -0.00003 -0.00032 2.61567 R15 2.18519 -0.00049 -0.00022 -0.00003 -0.00024 2.18495 R16 2.03965 -0.00004 0.00008 -0.00015 -0.00007 2.03958 R17 2.03813 0.00014 0.00024 -0.00002 0.00022 2.03835 R18 2.95337 -0.00036 0.00021 -0.00052 -0.00030 2.95306 R19 2.05845 0.00030 0.00018 0.00031 0.00049 2.05894 R20 2.05643 0.00039 0.00039 0.00006 0.00045 2.05688 R21 2.97947 -0.00030 -0.00082 0.00048 -0.00034 2.97913 R22 2.89673 -0.00010 0.00068 -0.00080 -0.00012 2.89661 R23 2.91453 0.00006 -0.00015 0.00016 0.00001 2.91455 R24 2.85552 -0.00028 -0.00075 0.00027 -0.00047 2.85505 R25 2.06158 0.00024 0.00032 0.00002 0.00034 2.06192 R26 2.06119 0.00002 -0.00005 0.00001 -0.00005 2.06114 R27 2.06325 0.00013 0.00005 0.00013 0.00018 2.06343 R28 2.06194 -0.00010 0.00005 -0.00009 -0.00005 2.06189 R29 2.59023 0.00008 0.00010 -0.00002 0.00007 2.59031 R30 2.03726 -0.00005 0.00002 -0.00008 -0.00006 2.03720 R31 2.78474 -0.00005 -0.00017 0.00011 -0.00005 2.78469 R32 2.70066 0.00038 0.00027 0.00023 0.00050 2.70115 R33 2.65424 -0.00037 -0.00030 -0.00017 -0.00048 2.65376 R34 2.65275 -0.00051 -0.00026 -0.00032 -0.00057 2.65218 R35 2.61932 0.00011 -0.00010 0.00018 0.00007 2.61940 R36 2.04639 0.00008 0.00018 -0.00000 0.00017 2.04656 R37 2.65261 -0.00036 -0.00010 -0.00030 -0.00040 2.65221 R38 2.04602 0.00002 0.00012 -0.00006 0.00006 2.04608 R39 2.65011 -0.00029 -0.00013 -0.00020 -0.00034 2.64977 R40 2.62176 0.00018 -0.00012 0.00024 0.00011 2.62188 R41 2.04619 -0.00001 0.00012 -0.00008 0.00003 2.04622 R42 2.04404 0.00006 0.00010 -0.00002 0.00008 2.04412 R43 2.64310 -0.00005 0.00007 -0.00014 -0.00007 2.64303 R44 2.63792 -0.00010 -0.00002 -0.00005 -0.00008 2.63785 R45 2.61630 0.00006 0.00039 -0.00020 0.00019 2.61649 R46 2.04157 0.00001 -0.00003 0.00008 0.00004 2.04161 R47 2.61665 -0.00002 0.00036 -0.00021 0.00015 2.61680 R48 2.63063 0.00022 -0.00015 0.00029 0.00014 2.63077 R49 2.04509 -0.00004 0.00006 -0.00007 -0.00002 2.04507 R50 2.61639 -0.00007 0.00000 -0.00005 -0.00005 2.61635 R51 2.04567 0.00003 0.00006 0.00000 0.00006 2.04573 A1 1.55917 -0.00017 -0.00044 0.00004 -0.00040 1.55877 A2 1.87509 0.00098 0.00227 0.00029 0.00255 1.87765 A3 1.90607 0.00014 -0.00093 0.00115 0.00022 1.90628 A4 2.11106 -0.00025 -0.00090 -0.00029 -0.00119 2.10987 A5 2.26606 0.00011 0.00182 -0.00085 0.00097 2.26703 A6 1.79396 -0.00054 0.00126 -0.00222 -0.00096 1.79299 A7 1.79261 -0.00020 0.00132 -0.00181 -0.00049 1.79212 A8 1.96819 0.00010 -0.00033 0.00050 0.00017 1.96835 A9 2.00378 0.00054 -0.00140 0.00251 0.00112 2.00489 A10 2.12541 -0.00028 0.00079 -0.00135 -0.00056 2.12485 A11 2.15397 -0.00026 0.00061 -0.00116 -0.00056 2.15342 A12 1.92836 0.00006 -0.00025 0.00037 0.00012 1.92848 A13 2.14962 0.00009 -0.00044 0.00057 0.00014 2.14976 A14 2.20515 -0.00014 0.00070 -0.00095 -0.00025 2.20490 A15 1.98762 0.00008 -0.00114 0.00101 -0.00013 1.98749 A16 1.89620 0.00004 0.00125 -0.00039 0.00086 1.89706 A17 1.85085 -0.00007 0.00012 -0.00082 -0.00070 1.85014 A18 1.92683 -0.00011 -0.00106 0.00040 -0.00066 1.92617 A19 1.90736 -0.00004 0.00081 -0.00079 0.00001 1.90737 A20 1.89147 0.00010 0.00013 0.00055 0.00068 1.89215 A21 1.91667 0.00027 0.00129 -0.00052 0.00077 1.91744 A22 1.92594 0.00006 -0.00239 0.00222 -0.00017 1.92577 A23 1.86420 -0.00026 0.00067 -0.00134 -0.00067 1.86353 A24 1.90173 -0.00049 -0.00018 -0.00014 -0.00032 1.90142 A25 1.92441 0.00002 -0.00050 0.00006 -0.00043 1.92398 A26 1.93082 0.00041 0.00112 -0.00029 0.00083 1.93165 A27 1.95858 0.00025 -0.00085 0.00081 -0.00004 1.95854 A28 1.93780 -0.00031 -0.00277 0.00179 -0.00098 1.93682 A29 1.87839 -0.00001 0.00132 -0.00105 0.00027 1.87866 A30 1.91439 0.00004 0.00036 -0.00052 -0.00016 1.91424 A31 1.89183 0.00005 0.00146 -0.00042 0.00104 1.89287 A32 1.88026 -0.00002 0.00066 -0.00073 -0.00007 1.88019 A33 1.93470 -0.00016 -0.00093 0.00014 -0.00079 1.93391 A34 1.91974 0.00014 0.00065 0.00014 0.00079 1.92053 A35 1.93261 0.00007 0.00010 -0.00006 0.00004 1.93265 A36 1.89319 0.00000 0.00025 -0.00011 0.00013 1.89333 A37 1.89553 0.00000 -0.00024 -0.00012 -0.00036 1.89517 A38 1.88689 -0.00005 0.00019 0.00001 0.00020 1.88709 A39 1.97846 0.00010 0.00036 -0.00019 0.00018 1.97864 A40 2.13234 -0.00017 -0.00077 0.00024 -0.00052 2.13182 A41 2.17203 0.00008 0.00054 -0.00010 0.00046 2.17248 A42 1.93063 0.00008 -0.00014 0.00032 0.00018 1.93081 A43 2.10295 -0.00002 0.00061 -0.00035 0.00026 2.10321 A44 2.24934 -0.00006 -0.00048 0.00005 -0.00043 2.24891 A45 1.98824 -0.00010 0.00056 -0.00068 -0.00012 1.98812 A46 2.09006 -0.00012 -0.00056 0.00034 -0.00021 2.08984 A47 2.20476 0.00022 0.00000 0.00033 0.00033 2.20509 A48 2.11506 0.00021 0.00039 0.00009 0.00048 2.11554 A49 2.09751 -0.00004 -0.00032 0.00024 -0.00008 2.09743 A50 2.07061 -0.00017 -0.00007 -0.00033 -0.00039 2.07021 A51 2.11083 0.00010 0.00000 0.00020 0.00020 2.11102 A52 2.09870 -0.00013 -0.00031 -0.00015 -0.00046 2.09824 A53 2.07353 0.00003 0.00030 -0.00004 0.00025 2.07378 A54 2.09231 0.00021 0.00038 0.00017 0.00055 2.09286 A55 2.09818 0.00008 0.00037 0.00011 0.00047 2.09865 A56 2.09266 -0.00030 -0.00075 -0.00027 -0.00102 2.09164 A57 2.09576 0.00017 0.00023 0.00017 0.00040 2.09616 A58 2.09781 0.00028 0.00048 0.00021 0.00068 2.09849 A59 2.08961 -0.00045 -0.00070 -0.00038 -0.00108 2.08853 A60 2.09292 0.00030 0.00054 0.00024 0.00078 2.09370 A61 2.09252 -0.00030 -0.00073 -0.00027 -0.00100 2.09152 A62 2.09774 0.00000 0.00019 0.00002 0.00022 2.09796 A63 2.11003 0.00000 -0.00015 0.00010 -0.00005 2.10998 A64 2.08475 -0.00017 -0.00064 -0.00004 -0.00069 2.08407 A65 2.08837 0.00017 0.00080 -0.00006 0.00074 2.08911 A66 2.09954 -0.00003 0.00036 -0.00063 -0.00027 2.09927 A67 2.14983 -0.00016 -0.00049 0.00032 -0.00017 2.14966 A68 2.03379 0.00019 0.00012 0.00030 0.00041 2.03420 A69 2.09370 -0.00005 0.00036 -0.00029 0.00007 2.09378 A70 2.08973 -0.00006 -0.00059 0.00015 -0.00044 2.08928 A71 2.09976 0.00010 0.00023 0.00014 0.00037 2.10013 A72 2.06637 0.00012 0.00079 -0.00024 0.00054 2.06691 A73 2.07158 -0.00004 0.00012 -0.00010 0.00002 2.07159 A74 2.14524 -0.00009 -0.00091 0.00035 -0.00056 2.14468 A75 2.05670 0.00006 0.00064 -0.00020 0.00044 2.05714 A76 2.10545 -0.00014 -0.00109 0.00024 -0.00085 2.10460 A77 2.12104 0.00008 0.00045 -0.00004 0.00041 2.12145 A78 2.08023 -0.00002 -0.00006 0.00003 -0.00003 2.08020 A79 2.11780 0.00012 0.00060 -0.00004 0.00056 2.11836 A80 2.08515 -0.00011 -0.00054 0.00001 -0.00053 2.08462 A81 2.08331 -0.00004 0.00017 0.00001 0.00018 2.08348 A82 2.04317 0.00014 -0.00001 0.00017 0.00016 2.04333 A83 2.15671 -0.00010 -0.00016 -0.00018 -0.00034 2.15637 A84 3.13984 0.00004 0.00026 0.00078 0.00104 3.14088 A85 3.14541 -0.00010 -0.00140 -0.00033 -0.00173 3.14368 D1 0.00200 -0.00015 -0.00229 -0.00071 -0.00299 -0.00099 D2 3.11605 0.00004 0.00425 -0.00250 0.00175 3.11780 D3 0.00550 0.00012 0.00134 0.00090 0.00225 0.00775 D4 -3.11332 0.00005 0.00160 0.00000 0.00160 -3.11172 D5 1.27666 -0.00007 -0.01270 0.00497 -0.00772 1.26894 D6 -0.82006 0.00032 -0.01179 0.00407 -0.00772 -0.82778 D7 -2.91974 -0.00005 -0.01219 0.00398 -0.00821 -2.92795 D8 -0.00343 0.00004 0.00077 -0.00000 0.00076 -0.00267 D9 3.13832 0.00004 -0.00191 0.00179 -0.00013 3.13819 D10 0.00220 -0.00002 -0.00044 -0.00007 -0.00051 0.00168 D11 -3.12882 -0.00007 -0.00207 0.00036 -0.00172 -3.13053 D12 -3.13957 -0.00002 0.00256 -0.00207 0.00048 -3.13909 D13 0.01260 -0.00007 0.00093 -0.00164 -0.00072 0.01188 D14 -1.64841 -0.00000 -0.00345 0.00234 -0.00111 -1.64952 D15 2.47958 0.00005 -0.00222 0.00141 -0.00081 2.47877 D16 0.44964 -0.00005 -0.00304 0.00139 -0.00165 0.44798 D17 1.49338 -0.00000 -0.00675 0.00454 -0.00221 1.49117 D18 -0.66181 0.00005 -0.00552 0.00361 -0.00191 -0.66372 D19 -2.69176 -0.00005 -0.00635 0.00360 -0.00275 -2.69451 D20 0.00369 -0.00005 -0.00087 0.00008 -0.00079 0.00290 D21 3.13749 0.00000 -0.00032 0.00024 -0.00008 3.13741 D22 -0.00244 0.00004 0.00062 -0.00013 0.00050 -0.00194 D23 -3.13610 -0.00001 0.00006 -0.00028 -0.00023 -3.13632 D24 0.00005 -0.00002 -0.00008 0.00011 0.00003 0.00008 D25 3.13065 0.00005 0.00160 -0.00032 0.00128 3.13193 D26 -0.00897 0.00014 0.00258 0.00030 0.00288 -0.00609 D27 -3.12229 -0.00005 -0.00412 0.00214 -0.00197 -3.12426 D28 0.01352 -0.00005 -0.00153 0.00042 -0.00111 0.01241 D29 3.13906 -0.00005 -0.00141 0.00005 -0.00136 3.13771 D30 0.93277 -0.00011 0.00218 -0.01109 -0.00891 0.92385 D31 3.04413 -0.00017 -0.00008 -0.00877 -0.00885 3.03529 D32 -1.11683 0.00003 0.00088 -0.00918 -0.00830 -1.12513 D33 3.07124 -0.00008 0.00219 -0.01057 -0.00839 3.06285 D34 -1.10058 -0.00014 -0.00007 -0.00825 -0.00832 -1.10890 D35 1.02164 0.00007 0.00088 -0.00865 -0.00777 1.01387 D36 -1.13319 -0.00005 0.00220 -0.01015 -0.00795 -1.14114 D37 0.97818 -0.00011 -0.00006 -0.00782 -0.00788 0.97030 D38 3.10040 0.00010 0.00090 -0.00823 -0.00733 3.09307 D39 -1.09558 0.00032 0.01626 0.00375 0.02001 -1.07558 D40 1.05385 0.00033 0.01408 0.00497 0.01905 1.07290 D41 3.10768 0.00012 0.01411 0.00447 0.01858 3.12626 D42 3.08192 0.00025 0.01626 0.00310 0.01936 3.10128 D43 -1.05183 0.00026 0.01408 0.00433 0.01840 -1.03343 D44 1.00200 0.00005 0.01411 0.00382 0.01794 1.01993 D45 0.96360 0.00029 0.01629 0.00329 0.01958 0.98318 D46 3.11303 0.00030 0.01411 0.00452 0.01862 3.13166 D47 -1.11632 0.00009 0.01414 0.00401 0.01816 -1.09817 D48 -0.01962 0.00001 -0.00004 0.00798 0.00794 -0.01167 D49 3.13142 0.00009 0.00070 0.00993 0.01063 -3.14113 D50 2.06216 0.00019 0.00164 0.00659 0.00823 2.07040 D51 -1.06998 0.00027 0.00238 0.00854 0.01092 -1.05906 D52 -2.11616 -0.00014 0.00181 0.00628 0.00809 -2.10807 D53 1.03488 -0.00006 0.00255 0.00823 0.01078 1.04566 D54 1.03500 -0.00016 -0.00436 -0.00027 -0.00463 1.03037 D55 3.12866 -0.00017 -0.00422 -0.00023 -0.00446 3.12420 D56 -1.07004 -0.00010 -0.00351 -0.00017 -0.00368 -1.07372 D57 -1.12754 0.00003 -0.00046 -0.00276 -0.00322 -1.13077 D58 0.96611 0.00002 -0.00032 -0.00273 -0.00305 0.96306 D59 3.05060 0.00009 0.00039 -0.00266 -0.00227 3.04833 D60 3.10702 0.00000 -0.00230 -0.00135 -0.00365 3.10337 D61 -1.08251 -0.00001 -0.00216 -0.00132 -0.00348 -1.08599 D62 1.00197 0.00007 -0.00145 -0.00125 -0.00270 0.99927 D63 2.33557 -0.00018 0.00085 -0.00430 -0.00345 2.33212 D64 -0.83669 0.00003 0.00813 -0.00630 0.00183 -0.83486 D65 -1.77298 -0.00005 -0.00191 -0.00239 -0.00430 -1.77728 D66 1.33795 0.00016 0.00537 -0.00439 0.00098 1.33893 D67 0.28287 0.00002 0.00042 -0.00360 -0.00318 0.27969 D68 -2.88939 0.00023 0.00769 -0.00560 0.00209 -2.88729 D69 -0.01169 -0.00007 -0.00024 -0.00094 -0.00118 -0.01287 D70 -3.13599 -0.00006 -0.00036 -0.00054 -0.00090 -3.13689 D71 3.10470 0.00001 -0.00050 0.00006 -0.00044 3.10425 D72 -0.01960 0.00001 -0.00062 0.00045 -0.00017 -0.01977 D73 2.85552 0.00003 -0.00364 0.00266 -0.00098 2.85454 D74 -0.28949 0.00003 -0.00373 0.00272 -0.00102 -0.29051 D75 -0.30428 0.00002 -0.00350 0.00223 -0.00127 -0.30554 D76 2.83389 0.00002 -0.00359 0.00229 -0.00130 2.83259 D77 3.12659 0.00000 -0.00056 0.00031 -0.00025 3.12634 D78 -0.03231 -0.00003 -0.00124 0.00013 -0.00111 -0.03342 D79 -0.01163 -0.00000 -0.00047 0.00026 -0.00021 -0.01185 D80 3.11266 -0.00003 -0.00115 0.00007 -0.00108 3.11158 D81 -3.12870 0.00000 0.00055 -0.00018 0.00038 -3.12832 D82 0.00566 0.00001 0.00072 -0.00018 0.00054 0.00620 D83 0.00956 0.00001 0.00047 -0.00012 0.00034 0.00990 D84 -3.13927 0.00002 0.00063 -0.00012 0.00051 -3.13876 D85 0.00590 -0.00001 0.00008 -0.00021 -0.00013 0.00577 D86 3.13810 -0.00001 -0.00012 -0.00023 -0.00035 3.13775 D87 -3.11863 0.00002 0.00076 -0.00003 0.00073 -3.11790 D88 0.01357 0.00001 0.00055 -0.00004 0.00051 0.01408 D89 3.14111 0.00001 0.00034 -0.00010 0.00024 3.14135 D90 0.00209 0.00001 0.00032 0.00003 0.00035 0.00244 D91 0.00887 0.00001 0.00054 -0.00009 0.00046 0.00933 D92 -3.13014 0.00002 0.00052 0.00004 0.00056 -3.12958 D93 3.14004 -0.00000 -0.00035 0.00023 -0.00011 3.13993 D94 0.00067 -0.00001 -0.00045 0.00002 -0.00042 0.00024 D95 -0.00413 -0.00001 -0.00032 0.00010 -0.00022 -0.00435 D96 3.13968 -0.00002 -0.00042 -0.00011 -0.00053 3.13915 D97 -0.00179 -0.00000 -0.00007 -0.00006 -0.00013 -0.00192 D98 -3.13613 -0.00001 -0.00023 -0.00006 -0.00029 -3.13642 D99 3.13758 0.00001 0.00003 0.00015 0.00018 3.13776 D100 0.00323 0.00000 -0.00013 0.00015 0.00002 0.00325 D101 -3.13304 0.00002 0.00034 0.00064 0.00098 -3.13206 D102 0.00789 0.00001 -0.00042 0.00099 0.00057 0.00847 D103 -0.00028 -0.00005 -0.00035 -0.00118 -0.00154 -0.00182 D104 3.14065 -0.00006 -0.00111 -0.00083 -0.00194 3.13870 D105 -0.00732 -0.00001 -0.00123 0.00062 -0.00061 -0.00793 D106 3.13335 -0.00002 -0.00065 -0.00062 -0.00127 3.13208 D107 -3.13980 0.00006 -0.00052 0.00251 0.00199 -3.13781 D108 0.00087 0.00005 0.00006 0.00127 0.00133 0.00220 D109 3.14141 0.00003 0.00028 0.00048 0.00077 -3.14101 D110 -0.00029 0.00002 0.00052 0.00030 0.00082 0.00054 D111 0.00048 0.00004 0.00105 0.00013 0.00118 0.00166 D112 -3.14121 0.00003 0.00129 -0.00005 0.00123 -3.13998 D113 -3.14140 0.00001 -0.00012 0.00040 0.00028 -3.14112 D114 -0.00032 -0.00001 -0.00010 -0.00022 -0.00031 -0.00063 D115 0.00029 0.00001 -0.00036 0.00058 0.00022 0.00052 D116 3.14137 -0.00001 -0.00033 -0.00004 -0.00037 3.14100 D117 0.00027 -0.00002 0.00006 -0.00053 -0.00047 -0.00020 D118 -3.14072 -0.00002 0.00029 -0.00088 -0.00059 -3.14131 D119 -3.14080 0.00000 0.00003 0.00010 0.00013 -3.14067 D120 0.00139 0.00000 0.00026 -0.00026 0.00001 0.00140 D121 3.13981 -0.00003 0.00065 -0.00163 -0.00097 3.13884 D122 -0.00088 -0.00002 0.00009 -0.00041 -0.00033 -0.00121 D123 -0.00237 -0.00002 0.00043 -0.00128 -0.00085 -0.00323 D124 3.14012 -0.00002 -0.00014 -0.00006 -0.00021 3.13992 Item Value Threshold Converged? Maximum Force 0.000991 0.000450 NO RMS Force 0.000200 0.000300 YES Maximum Displacement 0.104282 0.001800 NO RMS Displacement 0.026946 0.001200 NO Predicted change in Energy=-3.361198D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.943013 8.025212 6.727945 2 9 0 -2.009447 10.812009 2.743927 3 9 0 2.390225 9.324544 -0.088758 4 8 0 1.118070 8.453403 4.453354 5 7 0 1.109797 11.271223 5.079530 6 7 0 2.085721 11.084392 6.008079 7 7 0 2.667821 12.733792 4.574166 8 7 0 -0.474501 7.367584 6.510208 9 7 0 3.724411 4.082229 11.989728 10 6 0 2.993297 11.979907 5.660892 11 6 0 1.480468 12.260326 4.237637 12 6 0 -0.100491 10.465099 5.095966 13 6 0 -0.039221 9.213068 4.162867 14 6 0 -1.335455 8.344141 4.386593 15 6 0 -1.380134 7.113649 3.457818 16 6 0 -1.446404 7.899245 5.826159 17 6 0 -2.159361 7.308064 8.088341 18 6 0 -0.848429 7.030606 7.799589 19 6 0 2.956844 4.583932 11.285465 20 6 0 0.133787 6.412261 8.707544 21 6 0 -0.083856 6.368418 10.094193 22 6 0 0.835215 5.769509 10.941517 23 6 0 2.006208 5.202296 10.415369 24 6 0 2.239426 5.248497 9.033473 25 6 0 1.311905 5.848374 8.193926 26 6 0 0.073976 9.648842 2.697663 27 6 0 1.191674 9.287106 1.938674 28 6 0 1.292553 9.693835 0.619025 29 6 0 0.323757 10.459318 -0.007881 30 6 0 -0.794577 10.828857 0.734303 31 6 0 -0.893866 10.421697 2.053861 32 1 0 3.914449 12.097533 6.210920 33 1 0 0.865556 12.600057 3.419133 34 1 0 0.971431 8.008737 5.307889 35 1 0 -2.198272 8.974663 4.166281 36 1 0 -2.706546 7.117653 8.997463 37 1 0 -0.970631 6.820143 10.521333 38 1 0 0.657527 5.745344 12.009302 39 1 0 3.143022 4.813759 8.624813 40 1 0 1.493840 5.877376 7.128029 41 1 0 1.973416 8.691366 2.387207 42 1 0 0.440973 10.757112 -1.041685 43 1 0 -1.586339 11.426481 0.300851 44 1 0 -0.945311 11.098011 4.826135 45 1 0 -0.230210 10.139443 6.126430 46 1 0 -0.511262 6.474465 3.619527 47 1 0 -2.281218 6.529080 3.654335 48 1 0 -1.396184 7.420352 2.410827 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.950776 0.000000 3 F 8.752092 5.440015 0.000000 4 O 4.674346 4.273936 4.796670 0.000000 5 N 5.447855 3.923723 5.669238 2.886567 0.000000 6 N 5.930004 5.243975 6.353047 3.205560 1.359977 7 N 7.634851 5.377719 5.782983 4.553905 2.195892 8 N 2.563871 5.329633 7.455380 2.818853 4.449183 9 N 9.364188 12.792650 13.234490 9.093795 10.308669 10 C 7.212350 5.907632 6.361848 4.172631 2.094705 11 C 6.610977 4.063040 5.306992 3.830213 1.350744 12 C 4.086115 3.049024 5.863948 2.438188 1.454270 13 C 4.052485 2.907197 4.898055 1.414495 2.529133 14 C 2.857952 3.040228 5.905137 2.456865 3.876497 15 C 3.737280 3.818840 5.628664 3.004507 5.110296 16 C 1.751834 4.278009 7.192873 2.961117 4.296725 17 C 1.726004 6.392407 9.572349 5.026579 5.953736 18 C 2.554398 6.419244 8.830461 4.133856 5.405201 19 C 8.211072 11.679506 12.335615 8.064219 9.308333 20 C 3.998390 7.714658 9.536656 4.820083 6.142034 21 C 4.717136 8.802262 10.888170 6.132769 7.114010 22 C 6.092404 10.035905 11.692873 7.027058 8.044074 23 C 6.786806 10.317237 11.290574 6.848657 8.130596 24 C 6.315320 9.410843 9.992596 5.701434 7.292664 25 C 4.999206 8.085267 9.047065 4.562415 6.256805 26 C 5.289760 2.386576 3.637901 2.366782 3.062406 27 C 6.451754 3.636060 2.355505 2.650301 3.715966 28 C 7.618610 4.082735 1.357283 4.033757 4.734729 29 C 7.871976 3.625007 2.358929 4.955527 5.211411 30 C 6.957007 2.348357 3.617091 4.809609 4.764800 31 C 5.638192 1.368597 4.071831 3.698599 3.727068 32 H 7.992241 6.983205 7.049728 4.918176 3.135109 33 H 6.810480 3.452342 5.035762 4.281135 2.140648 34 H 4.164097 4.828858 5.733072 0.974403 3.273394 35 H 2.831646 2.331220 6.267541 3.369310 4.129350 36 H 2.455665 7.296638 10.649265 6.087762 6.867809 37 H 4.442103 8.803532 11.407953 6.621977 7.331678 38 H 6.786341 10.891787 12.734832 8.039778 8.874774 39 H 7.138022 9.854530 9.840741 5.894786 7.642112 40 H 4.945598 7.472883 8.047887 3.732426 5.782510 41 H 6.592196 4.526320 2.589410 2.248824 3.827546 42 H 8.904031 4.509814 2.599982 5.996748 6.179070 43 H 7.397076 2.554450 4.514753 5.778953 5.488992 44 H 4.129139 2.355796 6.198964 3.374976 2.077903 45 H 3.491575 3.880638 6.794063 2.731258 2.042680 46 H 4.240341 4.671779 5.503903 2.695587 5.269566 47 H 3.481876 4.387047 6.606644 3.987056 6.001507 48 H 4.625585 3.462713 4.920443 3.400086 5.313297 6 7 8 9 10 6 N 0.000000 7 N 2.261740 0.000000 8 N 4.541093 6.512959 0.000000 9 N 9.353914 11.443622 7.645231 0.000000 10 C 1.321431 1.362076 5.832708 10.147020 0.000000 11 C 2.209891 1.321828 5.738067 11.489625 2.095934 12 C 2.448468 3.617014 3.425575 10.143710 3.490746 13 C 3.379651 4.460128 3.017497 10.087130 4.369856 14 C 4.673611 5.943941 2.490913 10.078383 5.794888 15 C 5.855150 7.015567 3.194016 10.394199 6.903687 16 C 4.759638 6.470485 1.301992 8.904860 6.032417 17 C 6.050526 8.067815 2.309286 7.761804 7.366717 18 C 5.315254 7.435973 1.384154 6.867390 6.620307 19 C 8.418173 10.561500 6.505838 1.156223 9.291802 20 C 5.738114 7.966673 2.472032 5.393919 6.961146 21 C 6.606345 8.863431 3.741108 4.829349 7.785360 22 C 7.358706 9.612639 4.889345 3.506154 8.432755 23 C 7.350481 9.554099 5.108099 2.585610 8.337590 24 C 6.575279 8.723450 4.268816 3.507821 7.566670 25 C 5.726483 7.896212 2.886894 4.831931 6.843906 26 C 4.131195 4.445921 4.476657 11.430456 4.768335 27 C 4.537578 4.583064 5.230643 11.598672 4.934767 28 C 5.621803 5.174538 6.575710 12.911117 5.791293 29 C 6.299763 5.626991 7.258203 14.006225 6.447761 30 C 6.014493 5.510129 6.741212 13.878863 6.320140 31 C 4.995292 4.937949 5.418718 12.658546 5.527090 32 H 2.100440 2.153572 6.459480 9.883109 1.079300 33 H 3.238624 2.144795 6.223284 12.416986 3.152356 34 H 3.345379 5.073680 1.986798 8.224557 4.470206 35 H 5.118181 6.162490 3.323866 10.964507 6.182050 36 H 6.901975 8.943735 3.351258 7.715222 8.201368 37 H 6.920590 9.142120 4.078598 5.629901 8.121562 38 H 8.158422 10.400045 5.844073 3.488856 9.199343 39 H 6.876483 8.908450 4.907143 3.492249 7.756347 40 H 5.358883 7.410188 2.544954 5.642173 6.453042 41 H 4.341647 4.648247 4.974317 10.794376 4.750965 42 H 7.246480 6.356406 8.328149 15.005091 7.275583 43 H 6.795108 6.169940 7.501129 14.790941 7.071731 44 H 3.253357 3.974166 4.119933 11.060948 4.121552 45 H 2.504091 4.187930 2.808944 9.311667 3.740993 46 H 5.805250 7.084990 3.025731 9.681115 6.838055 47 H 6.735067 7.989839 3.481857 10.560939 7.845909 48 H 6.203956 7.030563 4.202048 11.363050 7.114773 11 12 13 14 15 11 C 0.000000 12 C 2.541456 0.000000 13 C 3.405999 1.562693 0.000000 14 C 4.825776 2.554762 1.576487 0.000000 15 C 5.939650 3.943758 2.588957 1.542312 0.000000 16 C 5.487168 2.988021 2.544176 1.510825 2.496115 17 C 7.252668 4.812498 4.851122 3.931313 4.699653 18 C 6.742496 4.434494 4.317836 3.689325 4.374996 19 C 10.525141 9.068920 9.007591 8.953069 9.299511 20 C 7.482879 5.433588 5.341211 4.955951 5.508496 21 C 8.453458 6.462611 6.578347 6.168199 6.802733 22 C 9.353559 7.556095 7.653289 7.369367 7.919610 23 C 9.394497 7.773759 7.704794 7.575226 7.970451 24 C 8.528881 6.942053 6.680782 6.629953 6.904197 25 C 7.536165 5.736408 5.421822 5.266229 5.592738 26 C 3.342093 2.539403 1.532819 2.557581 3.019847 27 C 3.769439 3.609134 2.543151 3.642509 3.694037 28 C 4.440331 4.751675 3.816225 4.787762 4.675400 29 C 4.754580 5.121452 4.368069 5.151539 5.109581 30 C 4.415685 4.431498 3.864762 4.450346 4.643617 31 C 3.713071 3.144158 2.576647 3.154818 3.626393 32 H 3.137613 4.475233 5.305297 6.706536 7.775042 33 H 1.078648 2.881503 3.583777 4.888072 5.928347 34 H 4.413680 2.688427 1.944969 2.506593 3.123108 35 H 4.932931 2.736129 2.172176 1.091122 2.152821 36 H 8.162973 5.763558 5.905820 4.964301 5.696231 37 H 8.665351 6.593744 6.857383 6.331722 7.081460 38 H 10.174527 8.405052 8.606806 8.296470 8.896752 39 H 8.801293 7.410181 7.027770 7.105130 7.241980 40 H 7.006897 5.264824 4.719036 4.648152 4.822712 41 H 4.050255 3.845074 2.734200 3.881590 3.857681 42 H 5.586720 6.168404 5.449955 6.200348 6.069331 43 H 5.059534 5.111274 4.712530 5.124163 5.348783 44 H 2.753491 1.089545 2.194069 2.815885 4.235150 45 H 3.315435 1.088456 2.179502 2.733443 4.195145 46 H 6.150223 4.274783 2.831605 2.182515 1.090709 47 H 6.880240 4.725052 3.533970 2.173733 1.091922 48 H 5.919266 4.261370 2.850407 2.181908 1.091107 16 17 18 19 20 16 C 0.000000 17 C 2.444438 0.000000 18 C 2.237530 1.370732 0.000000 19 C 7.757830 6.619520 5.711185 0.000000 20 C 3.607008 2.538583 1.473594 4.237701 0.000000 21 C 4.734563 3.035473 2.507642 3.721475 1.404310 22 C 5.992366 4.413077 3.781101 2.454629 2.428120 23 C 6.344676 5.215485 4.281818 1.429388 2.808316 24 C 5.558657 4.948173 3.772694 2.455159 2.427815 25 C 4.173808 3.767165 2.494036 3.723204 1.403472 26 C 3.893601 6.287006 5.808239 10.378563 6.826250 27 C 4.898790 7.277668 6.603343 10.611228 7.429768 28 C 6.151153 8.567281 7.952176 11.943781 8.805430 29 C 6.612372 9.035768 8.607362 12.999730 9.611107 30 C 5.910541 8.266831 8.021713 12.821827 9.161918 31 C 4.571465 6.907326 6.671954 11.581450 7.836016 32 H 6.820001 7.959580 7.133206 9.117139 7.269722 33 H 5.765116 7.678335 7.290057 11.424137 8.172612 34 H 2.475181 4.245435 3.236851 7.169558 3.848121 35 H 2.115897 4.261646 4.336170 9.825300 5.712046 36 H 3.500859 1.078039 2.212482 6.612766 2.940939 37 H 4.841021 2.751471 2.732602 4.583623 2.162392 38 H 6.877287 5.074533 4.652040 2.675758 3.408913 39 H 6.198026 5.884269 4.639728 2.677042 3.408452 40 H 3.798402 4.039177 2.695766 4.593218 2.151909 41 H 4.914165 7.176093 6.325727 9.849728 6.966004 42 H 7.674429 10.100250 9.680782 14.014149 10.677993 43 H 6.556676 8.828065 8.723492 13.715784 9.938497 44 H 3.388693 5.145834 5.039306 9.969101 6.179485 45 H 2.566666 3.948092 3.584205 8.224151 4.548244 46 H 2.788138 4.835434 4.230354 8.623716 5.129120 47 H 2.700201 4.503563 4.414470 9.458067 5.601858 48 H 3.449108 5.729678 5.430534 10.283643 6.557873 21 22 23 24 25 21 C 0.000000 22 C 1.386125 0.000000 23 C 2.414822 1.403491 0.000000 24 C 2.788725 2.425673 1.402199 0.000000 25 C 2.414459 2.789750 2.415425 1.387438 0.000000 26 C 8.092882 9.142747 9.114179 8.012159 6.795950 27 C 8.755467 9.672214 9.444760 8.230693 7.139154 28 C 10.135665 11.052752 10.800536 9.563500 8.495121 29 C 10.906581 11.922467 11.794535 10.609831 9.460808 30 C 10.392698 11.508277 11.542340 10.450923 9.213494 31 C 9.040582 10.179538 10.274599 9.235502 7.967504 32 H 7.993061 8.479630 8.298378 7.594854 7.053903 33 H 9.181020 10.160884 10.245744 9.351671 8.281492 34 H 5.168461 6.063865 5.918887 4.806944 3.621092 35 H 6.812005 8.085720 8.423746 7.567498 6.190069 36 H 2.939842 4.259214 5.281013 5.287501 4.290069 37 H 1.082993 2.131072 3.389724 3.871468 3.401636 38 H 2.146046 1.082739 2.157421 3.406585 3.872456 39 H 3.871536 3.406839 2.156246 1.082815 2.146877 40 H 3.395347 3.871448 3.394828 2.140584 1.081702 41 H 8.308195 9.110926 8.753632 7.489790 6.499092 42 H 11.980979 12.985712 12.828484 11.622739 10.495273 43 H 11.124343 12.291827 12.407673 11.360574 10.090379 44 H 7.131871 8.304282 8.643521 7.877883 6.632928 45 H 5.475874 6.589121 6.911728 6.202528 5.006590 46 H 6.489624 7.478067 7.357957 6.195166 4.963976 47 H 6.806319 7.961917 8.115045 7.142215 5.829390 48 H 7.865296 8.970902 8.976008 7.860919 6.576405 26 27 28 29 30 26 C 0.000000 27 C 1.398630 0.000000 28 C 2.409915 1.384586 0.000000 29 C 2.835354 2.432373 1.384753 0.000000 30 C 2.449817 2.787956 2.378587 1.392145 0.000000 31 C 1.395888 2.376981 2.714583 2.394744 1.384510 32 H 5.752242 5.793452 6.627322 7.365481 7.333334 33 H 3.139552 3.643317 4.058209 4.076854 3.619600 34 H 3.210708 3.610310 4.992807 5.889163 5.655930 35 H 2.788273 4.068364 5.028528 5.097888 4.145705 36 H 7.336599 8.350398 9.634715 10.072025 9.257887 37 H 8.384661 9.188226 10.556316 11.215319 10.577652 38 H 10.113577 10.688636 12.071961 12.913003 12.452964 39 H 8.241855 8.277865 9.556779 10.693175 10.674560 40 H 5.988999 6.216669 7.548047 8.560637 8.404389 41 H 2.149655 1.080374 2.143592 3.403451 3.868171 42 H 3.917355 3.406906 2.147953 1.082206 2.164685 43 H 3.414873 3.869980 3.375102 2.163142 1.082553 44 H 2.769373 4.022874 4.967849 5.038470 4.103444 45 H 3.477018 4.503946 5.731395 6.167574 5.465238 46 H 3.356935 3.692724 4.756165 5.452926 5.231206 47 H 4.024311 4.755122 5.656909 5.970301 5.405994 48 H 2.685110 3.225633 3.950770 4.247783 3.845851 31 32 33 34 35 31 C 0.000000 32 H 6.573390 0.000000 33 H 3.115251 4.164415 0.000000 34 H 4.459866 5.118112 4.965766 0.000000 35 H 2.873622 7.162278 4.805076 3.504754 0.000000 36 H 7.900388 8.740801 8.598513 5.285310 5.200687 37 H 9.201911 8.384183 9.339177 5.688968 6.821711 38 H 11.107921 9.196689 10.991877 7.080284 8.949697 39 H 9.535347 7.712026 9.639107 5.091726 8.106852 40 H 7.217976 6.737269 7.703577 2.851056 5.656574 41 H 3.365482 5.476346 4.191669 3.162331 4.544045 42 H 3.387727 8.152425 4.845164 6.939167 6.104559 43 H 2.135920 8.101722 4.136756 6.579786 4.618162 44 H 2.854042 5.151111 2.741357 3.667370 2.552239 45 H 4.135931 4.584699 3.819003 2.579508 3.012003 46 H 4.263606 7.610594 6.281614 2.720834 3.065279 47 H 4.431561 8.713788 6.842096 3.937430 2.499969 48 H 3.063955 8.032406 5.741210 3.787448 2.478072 36 37 38 39 40 36 H 0.000000 37 H 2.328968 0.000000 38 H 4.719257 2.453598 0.000000 39 H 6.297955 4.954242 4.301198 0.000000 40 H 4.761965 4.298481 4.954158 2.468085 0.000000 41 H 8.250703 8.850587 10.148661 7.437173 5.533889 42 H 11.132700 12.296167 13.981880 11.664720 9.574162 43 H 9.769950 11.227453 13.205986 11.635432 9.321504 44 H 6.028696 7.122926 9.100440 8.404537 6.205095 45 H 4.848328 5.557081 7.396240 6.781115 4.705398 46 H 5.844241 6.925708 8.502118 6.415966 4.084916 47 H 5.392248 6.997000 8.891341 7.554492 5.171299 48 H 6.722532 8.143810 9.957615 8.124797 5.743257 41 42 43 44 45 41 H 0.000000 42 H 4.286372 0.000000 43 H 4.950312 2.521993 0.000000 44 H 4.501031 6.038982 4.582249 0.000000 45 H 4.575444 7.225916 6.118245 1.766632 0.000000 46 H 3.550619 6.401150 6.057381 4.798071 4.449227 47 H 4.937916 6.880347 5.976056 4.902336 4.832454 48 H 3.601422 5.140910 4.531802 4.422915 4.749595 46 47 48 46 H 0.000000 47 H 1.771141 0.000000 48 H 1.771650 1.767474 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): 0.2265554 0.0706645 0.0648000 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 3100.8249739360 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 : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.04D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.36D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-104892.chk" B after Tr= -0.004871 0.000664 0.001509 Rot= 1.000000 0.000074 -0.000094 0.000021 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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 989. Iteration 1 A*A^-1 deviation from orthogonality is 2.49D-15 for 3562 3418. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 989. Iteration 1 A^-1*A deviation from orthogonality is 1.93D-15 for 3301 1993. Error on total polarization charges = 0.01062 SCF Done: E(RB3LYP) = -1795.81341791 A.U. after 13 cycles NFock= 13 Conv=0.26D-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 -0.000033769 0.000066177 -0.000056307 2 9 -0.000124830 -0.000091188 0.000024324 3 9 -0.000265583 0.000093030 0.000140194 4 8 -0.000413730 -0.000187597 0.000397972 5 7 -0.000231750 -0.000403256 0.000112570 6 7 -0.000058422 -0.000029887 -0.000065087 7 7 -0.000183162 -0.000141049 0.000020166 8 7 0.000044734 0.000009998 -0.000149550 9 7 -0.000157615 0.000092409 -0.000109340 10 6 0.000008095 0.000103388 -0.000088967 11 6 0.000215219 0.000240671 0.000079587 12 6 0.000219443 0.000106892 0.000056259 13 6 0.000016873 0.000070856 0.000062339 14 6 0.000221574 0.000056462 0.000028482 15 6 0.000002160 0.000007892 0.000045849 16 6 -0.000003521 -0.000124560 0.000041117 17 6 -0.000017684 0.000051235 0.000019847 18 6 0.000104792 -0.000049329 -0.000099656 19 6 0.000266369 -0.000158535 0.000188038 20 6 0.000056328 -0.000009239 -0.000016742 21 6 0.000089193 -0.000085753 -0.000135857 22 6 0.000024149 0.000014308 -0.000222561 23 6 0.000018288 -0.000014740 0.000040146 24 6 -0.000210458 0.000083799 0.000123842 25 6 -0.000097655 0.000065295 0.000061772 26 6 -0.000003505 -0.000051443 -0.000059180 27 6 0.000004505 -0.000074028 -0.000035540 28 6 0.000249836 -0.000076330 -0.000198366 29 6 0.000058219 -0.000013754 -0.000016525 30 6 -0.000015916 -0.000013753 0.000030677 31 6 0.000026773 0.000060695 -0.000022314 32 1 0.000011853 0.000003176 0.000008590 33 1 0.000016997 0.000007841 -0.000091814 34 1 0.000153352 0.000174606 -0.000168854 35 1 -0.000074223 0.000162562 -0.000099131 36 1 0.000005421 0.000009250 -0.000011059 37 1 -0.000029948 0.000036915 -0.000007410 38 1 0.000060920 -0.000031017 0.000020401 39 1 0.000023959 -0.000008025 0.000052370 40 1 -0.000044048 0.000037930 -0.000019070 41 1 -0.000001169 0.000052969 0.000032756 42 1 0.000035963 -0.000019777 0.000016528 43 1 -0.000034017 0.000002086 0.000031229 44 1 -0.000005809 0.000018393 -0.000056370 45 1 0.000041454 -0.000025595 0.000099792 46 1 0.000009592 0.000021087 -0.000006717 47 1 -0.000014780 -0.000048870 0.000002760 48 1 0.000035532 0.000007806 -0.000001189 ------------------------------------------------------------------- Cartesian Forces: Max 0.000413730 RMS 0.000110895 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000398566 RMS 0.000083352 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= -2.99D-05 DEPred=-3.36D-05 R= 8.88D-01 TightC=F SS= 1.41D+00 RLast= 6.96D-02 DXNew= 5.1384D-01 2.0890D-01 Trust test= 8.88D-01 RLast= 6.96D-02 DXMaxT set to 3.06D-01 ITU= 1 1 -1 1 0 Eigenvalues --- 0.00230 0.00242 0.00592 0.00716 0.00830 Eigenvalues --- 0.01002 0.01086 0.01231 0.01494 0.01566 Eigenvalues --- 0.01638 0.01688 0.01741 0.01761 0.01903 Eigenvalues --- 0.02016 0.02054 0.02061 0.02117 0.02123 Eigenvalues --- 0.02144 0.02155 0.02158 0.02158 0.02184 Eigenvalues --- 0.02188 0.02195 0.02202 0.02228 0.02236 Eigenvalues --- 0.02252 0.02269 0.02285 0.02318 0.02427 Eigenvalues --- 0.02478 0.02514 0.02855 0.04007 0.04373 Eigenvalues --- 0.04925 0.05293 0.05348 0.05464 0.05573 Eigenvalues --- 0.05925 0.06410 0.07466 0.09709 0.12830 Eigenvalues --- 0.15621 0.15962 0.15997 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16006 0.16190 0.17012 Eigenvalues --- 0.17441 0.18806 0.20463 0.21953 0.22002 Eigenvalues --- 0.22362 0.22636 0.22963 0.23533 0.23675 Eigenvalues --- 0.23896 0.23937 0.24603 0.24776 0.24988 Eigenvalues --- 0.24999 0.24999 0.25000 0.25000 0.25202 Eigenvalues --- 0.25386 0.26116 0.26730 0.28317 0.28809 Eigenvalues --- 0.29409 0.30515 0.32190 0.34464 0.34607 Eigenvalues --- 0.34679 0.34718 0.34754 0.35009 0.35176 Eigenvalues --- 0.35533 0.35600 0.35645 0.35670 0.35677 Eigenvalues --- 0.35723 0.35781 0.35971 0.36112 0.36233 Eigenvalues --- 0.36510 0.37870 0.40961 0.41468 0.42160 Eigenvalues --- 0.42607 0.42779 0.43278 0.45083 0.45173 Eigenvalues --- 0.46147 0.46388 0.46429 0.46744 0.46960 Eigenvalues --- 0.47811 0.47912 0.48204 0.48920 0.50764 Eigenvalues --- 0.51172 0.51502 0.53185 0.53562 0.58466 Eigenvalues --- 0.61979 0.64324 1.30523 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 1 RFO step: Lambda=-1.31825759D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.69356 0.25116 0.02571 -0.16250 0.19206 Iteration 1 RMS(Cart)= 0.00875995 RMS(Int)= 0.00001437 Iteration 2 RMS(Cart)= 0.00002568 RMS(Int)= 0.00000055 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000055 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31049 -0.00005 0.00010 -0.00031 -0.00020 3.31028 R2 3.26168 0.00006 0.00013 0.00008 0.00021 3.26188 R3 2.58627 0.00009 0.00005 0.00011 0.00016 2.58643 R4 2.56489 -0.00031 -0.00041 -0.00010 -0.00051 2.56438 R5 2.67301 -0.00016 -0.00031 0.00001 -0.00030 2.67271 R6 1.84135 -0.00025 -0.00012 -0.00021 -0.00033 1.84102 R7 2.56998 -0.00007 -0.00017 -0.00007 -0.00025 2.56974 R8 2.55254 0.00018 0.00034 0.00006 0.00040 2.55293 R9 2.74817 -0.00030 -0.00026 -0.00052 -0.00078 2.74739 R10 2.49714 0.00005 -0.00002 0.00008 0.00006 2.49720 R11 2.57395 -0.00009 -0.00002 -0.00014 -0.00017 2.57378 R12 2.49789 -0.00021 -0.00038 -0.00011 -0.00049 2.49740 R13 2.46041 -0.00013 -0.00003 -0.00010 -0.00013 2.46028 R14 2.61567 -0.00014 -0.00001 -0.00025 -0.00027 2.61540 R15 2.18495 -0.00021 -0.00005 -0.00011 -0.00015 2.18479 R16 2.03958 0.00002 -0.00005 0.00004 -0.00001 2.03957 R17 2.03835 0.00006 0.00001 0.00015 0.00016 2.03851 R18 2.95306 -0.00006 0.00011 -0.00053 -0.00042 2.95265 R19 2.05894 0.00003 0.00007 0.00016 0.00024 2.05918 R20 2.05688 0.00010 -0.00001 0.00033 0.00032 2.05721 R21 2.97913 -0.00038 0.00031 -0.00133 -0.00102 2.97811 R22 2.89661 0.00001 -0.00019 0.00009 -0.00010 2.89651 R23 2.91455 -0.00002 -0.00001 0.00002 0.00001 2.91456 R24 2.85505 -0.00027 0.00014 -0.00080 -0.00065 2.85439 R25 2.06192 0.00017 0.00009 0.00027 0.00036 2.06228 R26 2.06114 -0.00001 -0.00003 0.00003 -0.00001 2.06114 R27 2.06343 0.00004 0.00004 0.00009 0.00013 2.06357 R28 2.06189 0.00000 0.00002 -0.00006 -0.00004 2.06185 R29 2.59031 0.00010 -0.00004 0.00020 0.00016 2.59047 R30 2.03720 -0.00001 -0.00002 -0.00003 -0.00005 2.03715 R31 2.78469 -0.00003 0.00003 -0.00008 -0.00005 2.78464 R32 2.70115 0.00015 0.00009 0.00029 0.00037 2.70152 R33 2.65376 -0.00014 -0.00009 -0.00024 -0.00033 2.65344 R34 2.65218 -0.00020 -0.00009 -0.00038 -0.00047 2.65171 R35 2.61940 0.00003 0.00002 0.00007 0.00009 2.61948 R36 2.04656 0.00004 0.00003 0.00006 0.00010 2.04666 R37 2.65221 -0.00013 -0.00008 -0.00024 -0.00032 2.65189 R38 2.04608 0.00001 0.00001 0.00001 0.00002 2.04610 R39 2.64977 -0.00012 -0.00007 -0.00020 -0.00027 2.64950 R40 2.62188 0.00006 0.00002 0.00013 0.00015 2.62203 R41 2.04622 0.00000 0.00001 -0.00001 -0.00001 2.04622 R42 2.04412 0.00001 0.00000 0.00004 0.00004 2.04416 R43 2.64303 0.00002 -0.00005 0.00005 -0.00000 2.64303 R44 2.63785 -0.00000 -0.00003 0.00000 -0.00003 2.63782 R45 2.61649 0.00003 0.00004 -0.00001 0.00003 2.61652 R46 2.04161 -0.00002 0.00003 -0.00005 -0.00001 2.04160 R47 2.61680 -0.00003 0.00006 -0.00013 -0.00007 2.61673 R48 2.63077 0.00009 0.00002 0.00019 0.00021 2.63098 R49 2.04507 -0.00002 0.00000 -0.00005 -0.00005 2.04502 R50 2.61635 -0.00004 0.00000 -0.00007 -0.00007 2.61628 R51 2.04573 0.00001 0.00001 0.00003 0.00004 2.04577 A1 1.55877 -0.00014 0.00001 -0.00043 -0.00042 1.55835 A2 1.87765 0.00014 0.00006 0.00133 0.00138 1.87903 A3 1.90628 -0.00006 0.00015 0.00001 0.00016 1.90644 A4 2.10987 0.00001 -0.00048 0.00031 -0.00017 2.10970 A5 2.26703 0.00004 0.00033 -0.00032 0.00001 2.26704 A6 1.79299 -0.00001 -0.00048 -0.00004 -0.00053 1.79247 A7 1.79212 0.00005 -0.00036 0.00004 -0.00031 1.79181 A8 1.96835 -0.00006 0.00022 -0.00035 -0.00014 1.96822 A9 2.00489 0.00000 0.00058 0.00002 0.00060 2.00549 A10 2.12485 0.00000 -0.00030 -0.00001 -0.00031 2.12454 A11 2.15342 -0.00000 -0.00028 0.00000 -0.00028 2.15314 A12 1.92848 0.00001 0.00010 -0.00002 0.00008 1.92857 A13 2.14976 0.00004 0.00005 0.00024 0.00029 2.15005 A14 2.20490 -0.00004 -0.00015 -0.00021 -0.00037 2.20454 A15 1.98749 -0.00008 0.00016 -0.00035 -0.00020 1.98729 A16 1.89706 0.00003 0.00035 -0.00028 0.00007 1.89713 A17 1.85014 -0.00001 -0.00050 0.00016 -0.00034 1.84981 A18 1.92617 0.00001 0.00001 -0.00009 -0.00008 1.92609 A19 1.90737 0.00003 -0.00017 0.00015 -0.00002 1.90735 A20 1.89215 0.00002 0.00013 0.00047 0.00060 1.89275 A21 1.91744 -0.00014 0.00007 -0.00045 -0.00038 1.91706 A22 1.92577 -0.00003 0.00063 -0.00099 -0.00036 1.92541 A23 1.86353 0.00014 -0.00053 0.00101 0.00048 1.86401 A24 1.90142 0.00011 0.00039 -0.00058 -0.00019 1.90123 A25 1.92398 0.00012 0.00009 0.00049 0.00057 1.92455 A26 1.93165 -0.00020 -0.00066 0.00053 -0.00013 1.93152 A27 1.95854 0.00010 -0.00014 0.00021 0.00007 1.95861 A28 1.93682 -0.00018 0.00090 -0.00240 -0.00150 1.93532 A29 1.87866 -0.00002 -0.00038 0.00046 0.00008 1.87874 A30 1.91424 -0.00002 0.00001 -0.00062 -0.00061 1.91362 A31 1.89287 -0.00002 -0.00026 0.00111 0.00085 1.89372 A32 1.88019 0.00015 -0.00016 0.00140 0.00124 1.88143 A33 1.93391 -0.00003 -0.00013 -0.00020 -0.00033 1.93358 A34 1.92053 0.00005 0.00020 0.00023 0.00043 1.92096 A35 1.93265 -0.00002 -0.00009 0.00008 -0.00001 1.93264 A36 1.89333 -0.00001 0.00007 -0.00010 -0.00003 1.89330 A37 1.89517 -0.00000 -0.00009 -0.00016 -0.00025 1.89492 A38 1.88709 0.00001 0.00004 0.00015 0.00019 1.88728 A39 1.97864 0.00018 -0.00015 0.00063 0.00048 1.97912 A40 2.13182 0.00022 -0.00026 0.00081 0.00054 2.13236 A41 2.17248 -0.00040 0.00038 -0.00133 -0.00095 2.17153 A42 1.93081 0.00003 0.00003 0.00021 0.00024 1.93105 A43 2.10321 -0.00002 0.00010 -0.00023 -0.00013 2.10308 A44 2.24891 -0.00001 -0.00015 0.00005 -0.00010 2.24881 A45 1.98812 -0.00002 -0.00011 -0.00006 -0.00017 1.98795 A46 2.08984 -0.00004 0.00008 -0.00021 -0.00013 2.08972 A47 2.20509 0.00006 0.00003 0.00027 0.00030 2.20539 A48 2.11554 0.00007 0.00005 0.00025 0.00031 2.11585 A49 2.09743 0.00000 0.00004 -0.00002 0.00002 2.09745 A50 2.07021 -0.00007 -0.00009 -0.00023 -0.00033 2.06989 A51 2.11102 0.00004 0.00004 0.00013 0.00017 2.11119 A52 2.09824 -0.00005 -0.00011 -0.00016 -0.00027 2.09798 A53 2.07378 0.00001 0.00006 0.00003 0.00009 2.07387 A54 2.09286 0.00009 0.00011 0.00026 0.00037 2.09323 A55 2.09865 0.00003 0.00010 0.00018 0.00027 2.09892 A56 2.09164 -0.00012 -0.00021 -0.00044 -0.00064 2.09100 A57 2.09616 0.00008 0.00008 0.00023 0.00032 2.09648 A58 2.09849 0.00010 0.00012 0.00031 0.00043 2.09892 A59 2.08853 -0.00018 -0.00021 -0.00054 -0.00075 2.08778 A60 2.09370 0.00012 0.00015 0.00038 0.00052 2.09423 A61 2.09152 -0.00012 -0.00020 -0.00044 -0.00063 2.09089 A62 2.09796 -0.00000 0.00005 0.00006 0.00011 2.09807 A63 2.10998 0.00001 0.00000 0.00001 0.00001 2.10999 A64 2.08407 -0.00006 -0.00012 -0.00027 -0.00039 2.08368 A65 2.08911 0.00006 0.00011 0.00027 0.00038 2.08949 A66 2.09927 0.00007 -0.00015 0.00018 0.00003 2.09930 A67 2.14966 -0.00011 0.00001 -0.00027 -0.00025 2.14940 A68 2.03420 0.00004 0.00014 0.00008 0.00022 2.03442 A69 2.09378 -0.00002 0.00001 -0.00011 -0.00010 2.09368 A70 2.08928 -0.00002 -0.00012 -0.00000 -0.00012 2.08916 A71 2.10013 0.00004 0.00011 0.00011 0.00022 2.10035 A72 2.06691 0.00004 0.00013 0.00001 0.00014 2.06705 A73 2.07159 -0.00003 0.00003 -0.00013 -0.00010 2.07149 A74 2.14468 -0.00001 -0.00016 0.00012 -0.00004 2.14464 A75 2.05714 0.00002 0.00013 -0.00005 0.00007 2.05721 A76 2.10460 -0.00005 -0.00020 -0.00007 -0.00028 2.10432 A77 2.12145 0.00003 0.00008 0.00013 0.00021 2.12165 A78 2.08020 -0.00000 -0.00001 0.00000 -0.00001 2.08019 A79 2.11836 0.00005 0.00012 0.00015 0.00027 2.11864 A80 2.08462 -0.00004 -0.00011 -0.00015 -0.00026 2.08436 A81 2.08348 -0.00002 0.00007 -0.00008 -0.00002 2.08347 A82 2.04333 0.00004 0.00004 0.00012 0.00016 2.04350 A83 2.15637 -0.00002 -0.00011 -0.00004 -0.00015 2.15622 A84 3.14088 -0.00006 -0.00061 -0.00042 -0.00103 3.13984 A85 3.14368 0.00001 0.00087 -0.00163 -0.00076 3.14292 D1 -0.00099 0.00000 0.00095 -0.00267 -0.00172 -0.00271 D2 3.11780 0.00002 -0.00075 0.00245 0.00170 3.11950 D3 0.00775 -0.00001 -0.00069 0.00175 0.00107 0.00882 D4 -3.11172 -0.00001 -0.00014 0.00065 0.00051 -3.11122 D5 1.26894 -0.00011 -0.00343 0.00098 -0.00245 1.26649 D6 -0.82778 -0.00014 -0.00436 0.00261 -0.00175 -0.82952 D7 -2.92795 0.00004 -0.00360 0.00192 -0.00169 -2.92963 D8 -0.00267 0.00000 -0.00016 0.00060 0.00044 -0.00223 D9 3.13819 0.00001 -0.00025 0.00109 0.00084 3.13903 D10 0.00168 0.00000 -0.00002 -0.00012 -0.00014 0.00154 D11 -3.13053 -0.00003 -0.00003 -0.00116 -0.00119 -3.13172 D12 -3.13909 -0.00001 0.00008 -0.00066 -0.00058 -3.13967 D13 0.01188 -0.00004 0.00008 -0.00171 -0.00163 0.01025 D14 -1.64952 0.00000 -0.00004 0.00062 0.00058 -1.64894 D15 2.47877 0.00002 -0.00043 0.00120 0.00076 2.47954 D16 0.44798 -0.00001 -0.00050 0.00071 0.00021 0.44819 D17 1.49117 0.00001 -0.00016 0.00123 0.00107 1.49224 D18 -0.66372 0.00003 -0.00055 0.00180 0.00125 -0.66247 D19 -2.69451 -0.00000 -0.00061 0.00131 0.00070 -2.69381 D20 0.00290 -0.00001 0.00030 -0.00092 -0.00062 0.00228 D21 3.13741 0.00000 0.00000 0.00005 0.00005 3.13746 D22 -0.00194 0.00001 -0.00032 0.00086 0.00054 -0.00140 D23 -3.13632 -0.00000 -0.00001 -0.00013 -0.00014 -3.13647 D24 0.00008 -0.00001 0.00019 -0.00041 -0.00022 -0.00014 D25 3.13193 0.00003 0.00020 0.00068 0.00088 3.13281 D26 -0.00609 0.00000 -0.00094 0.00283 0.00189 -0.00420 D27 -3.12426 -0.00003 0.00081 -0.00246 -0.00165 -3.12591 D28 0.01241 -0.00001 0.00040 -0.00146 -0.00106 0.01135 D29 3.13771 -0.00000 0.00031 -0.00112 -0.00081 3.13690 D30 0.92385 0.00006 -0.00447 0.00088 -0.00358 0.92027 D31 3.03529 0.00000 -0.00340 -0.00097 -0.00437 3.03091 D32 -1.12513 -0.00010 -0.00391 -0.00038 -0.00429 -1.12942 D33 3.06285 0.00005 -0.00388 0.00019 -0.00369 3.05916 D34 -1.10890 -0.00000 -0.00282 -0.00166 -0.00448 -1.11338 D35 1.01387 -0.00011 -0.00333 -0.00107 -0.00440 1.00948 D36 -1.14114 0.00010 -0.00382 0.00080 -0.00302 -1.14415 D37 0.97030 0.00004 -0.00275 -0.00105 -0.00381 0.96649 D38 3.09307 -0.00006 -0.00326 -0.00046 -0.00372 3.08935 D39 -1.07558 -0.00006 -0.00278 0.00006 -0.00272 -1.07829 D40 1.07290 -0.00016 -0.00221 -0.00236 -0.00457 1.06833 D41 3.12626 -0.00009 -0.00213 -0.00173 -0.00386 3.12240 D42 3.10128 0.00006 -0.00350 0.00159 -0.00191 3.09937 D43 -1.03343 -0.00004 -0.00293 -0.00083 -0.00376 -1.03719 D44 1.01993 0.00003 -0.00285 -0.00020 -0.00305 1.01688 D45 0.98318 -0.00003 -0.00344 0.00103 -0.00242 0.98076 D46 3.13166 -0.00013 -0.00288 -0.00140 -0.00427 3.12738 D47 -1.09817 -0.00006 -0.00280 -0.00077 -0.00356 -1.10173 D48 -0.01167 -0.00008 -0.00489 -0.00155 -0.00644 -0.01812 D49 -3.14113 -0.00011 -0.00543 -0.00084 -0.00627 3.13579 D50 2.07040 -0.00010 -0.00508 -0.00122 -0.00630 2.06410 D51 -1.05906 -0.00013 -0.00562 -0.00050 -0.00612 -1.06518 D52 -2.10807 -0.00001 -0.00496 -0.00128 -0.00624 -2.11430 D53 1.04566 -0.00005 -0.00550 -0.00056 -0.00606 1.03960 D54 1.03037 -0.00008 0.00044 -0.00351 -0.00307 1.02730 D55 3.12420 -0.00008 0.00057 -0.00360 -0.00304 3.12116 D56 -1.07372 -0.00005 0.00069 -0.00322 -0.00253 -1.07626 D57 -1.13077 0.00010 -0.00063 -0.00011 -0.00074 -1.13151 D58 0.96306 0.00010 -0.00050 -0.00021 -0.00071 0.96236 D59 3.04833 0.00013 -0.00037 0.00017 -0.00020 3.04812 D60 3.10337 -0.00006 -0.00028 -0.00209 -0.00238 3.10099 D61 -1.08599 -0.00005 -0.00016 -0.00219 -0.00234 -1.08833 D62 0.99927 -0.00002 -0.00003 -0.00181 -0.00184 0.99743 D63 2.33212 -0.00005 -0.00159 -0.00271 -0.00430 2.32782 D64 -0.83486 -0.00002 -0.00349 0.00303 -0.00047 -0.83533 D65 -1.77728 -0.00007 -0.00114 -0.00455 -0.00569 -1.78297 D66 1.33893 -0.00004 -0.00304 0.00118 -0.00186 1.33707 D67 0.27969 -0.00002 -0.00154 -0.00276 -0.00430 0.27539 D68 -2.88729 0.00001 -0.00344 0.00297 -0.00047 -2.88776 D69 -0.01287 0.00002 0.00033 -0.00060 -0.00027 -0.01314 D70 -3.13689 0.00001 0.00043 -0.00096 -0.00053 -3.13743 D71 3.10425 0.00001 -0.00027 0.00062 0.00034 3.10460 D72 -0.01977 -0.00000 -0.00018 0.00026 0.00009 -0.01969 D73 2.85454 0.00002 -0.00071 0.00235 0.00165 2.85619 D74 -0.29051 0.00002 -0.00076 0.00250 0.00173 -0.28878 D75 -0.30554 0.00003 -0.00081 0.00273 0.00192 -0.30363 D76 2.83259 0.00003 -0.00087 0.00287 0.00200 2.83459 D77 3.12634 0.00000 -0.00009 0.00013 0.00005 3.12639 D78 -0.03342 -0.00001 -0.00029 -0.00013 -0.00042 -0.03384 D79 -0.01185 -0.00000 -0.00003 -0.00001 -0.00004 -0.01188 D80 3.11158 -0.00001 -0.00024 -0.00027 -0.00050 3.11107 D81 -3.12832 0.00000 0.00011 -0.00004 0.00007 -3.12825 D82 0.00620 0.00001 0.00011 0.00010 0.00022 0.00642 D83 0.00990 0.00000 0.00006 0.00010 0.00015 0.01005 D84 -3.13876 0.00001 0.00006 0.00024 0.00030 -3.13846 D85 0.00577 -0.00000 -0.00002 -0.00011 -0.00013 0.00564 D86 3.13775 -0.00000 -0.00009 -0.00014 -0.00023 3.13752 D87 -3.11790 0.00001 0.00018 0.00015 0.00033 -3.11757 D88 0.01408 0.00001 0.00011 0.00012 0.00023 0.01431 D89 3.14135 0.00000 0.00001 0.00008 0.00009 3.14144 D90 0.00244 0.00000 0.00005 0.00014 0.00019 0.00263 D91 0.00933 0.00000 0.00008 0.00011 0.00019 0.00952 D92 -3.12958 0.00001 0.00012 0.00017 0.00028 -3.12930 D93 3.13993 0.00000 0.00001 0.00001 0.00002 3.13995 D94 0.00024 -0.00001 -0.00006 -0.00018 -0.00024 0.00001 D95 -0.00435 -0.00000 -0.00002 -0.00005 -0.00008 -0.00442 D96 3.13915 -0.00001 -0.00010 -0.00024 -0.00034 3.13882 D97 -0.00192 -0.00000 -0.00003 -0.00007 -0.00010 -0.00202 D98 -3.13642 -0.00001 -0.00003 -0.00021 -0.00024 -3.13667 D99 3.13776 0.00000 0.00004 0.00012 0.00016 3.13792 D100 0.00325 0.00000 0.00004 -0.00002 0.00002 0.00327 D101 -3.13206 -0.00001 -0.00014 0.00021 0.00007 -3.13198 D102 0.00847 -0.00004 -0.00054 -0.00011 -0.00065 0.00782 D103 -0.00182 0.00002 0.00037 -0.00046 -0.00010 -0.00191 D104 3.13870 -0.00001 -0.00003 -0.00078 -0.00082 3.13789 D105 -0.00793 -0.00006 -0.00020 -0.00108 -0.00128 -0.00921 D106 3.13208 0.00002 0.00015 -0.00007 0.00008 3.13216 D107 -3.13781 -0.00010 -0.00072 -0.00039 -0.00111 -3.13892 D108 0.00220 -0.00002 -0.00037 0.00062 0.00025 0.00245 D109 -3.14101 -0.00001 -0.00008 0.00013 0.00005 -3.14096 D110 0.00054 -0.00001 -0.00012 0.00012 0.00000 0.00054 D111 0.00166 0.00002 0.00033 0.00045 0.00078 0.00244 D112 -3.13998 0.00002 0.00029 0.00044 0.00073 -3.13925 D113 -3.14112 -0.00001 -0.00020 0.00009 -0.00010 -3.14122 D114 -0.00063 0.00000 -0.00006 0.00006 -0.00000 -0.00063 D115 0.00052 -0.00001 -0.00015 0.00010 -0.00005 0.00047 D116 3.14100 0.00001 -0.00002 0.00007 0.00005 3.14105 D117 -0.00020 0.00002 0.00016 0.00003 0.00019 -0.00001 D118 -3.14131 0.00003 0.00027 0.00014 0.00041 -3.14090 D119 -3.14067 0.00000 0.00002 0.00007 0.00009 -3.14058 D120 0.00140 0.00002 0.00013 0.00018 0.00031 0.00171 D121 3.13884 0.00007 0.00045 0.00058 0.00103 3.13986 D122 -0.00121 -0.00001 0.00011 -0.00041 -0.00030 -0.00151 D123 -0.00323 0.00006 0.00034 0.00047 0.00081 -0.00241 D124 3.13992 -0.00002 0.00000 -0.00052 -0.00052 3.13940 Item Value Threshold Converged? Maximum Force 0.000399 0.000450 YES RMS Force 0.000083 0.000300 YES Maximum Displacement 0.035663 0.001800 NO RMS Displacement 0.008763 0.001200 NO Predicted change in Energy=-6.570198D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.943108 8.035463 6.732665 2 9 0 -2.017294 10.797632 2.732630 3 9 0 2.402281 9.326957 -0.077697 4 8 0 1.112307 8.455641 4.460202 5 7 0 1.106204 11.271186 5.083291 6 7 0 2.076339 11.082596 6.017343 7 7 0 2.670915 12.728837 4.584313 8 7 0 -0.476981 7.370234 6.508242 9 7 0 3.730360 4.078292 11.977960 10 6 0 2.987862 11.975582 5.673882 11 6 0 1.484343 12.258277 4.242020 12 6 0 -0.106352 10.469138 5.094518 13 6 0 -0.043481 9.215246 4.164397 14 6 0 -1.340218 8.347809 4.387189 15 6 0 -1.384942 7.116691 3.459239 16 6 0 -1.449823 7.902996 5.826521 17 6 0 -2.157401 7.316498 8.091055 18 6 0 -0.847995 7.035112 7.798796 19 6 0 2.962289 4.580622 11.274826 20 6 0 0.135374 6.414881 8.704167 21 6 0 -0.078714 6.370525 10.091179 22 6 0 0.841583 5.769829 10.935977 23 6 0 2.010396 5.200983 10.407206 24 6 0 2.239861 5.247876 9.024849 25 6 0 1.311294 5.849640 8.187684 26 6 0 0.073336 9.646948 2.698328 27 6 0 1.196114 9.289005 1.945061 28 6 0 1.300063 9.692234 0.624561 29 6 0 0.329588 10.450399 -0.008528 30 6 0 -0.793884 10.816026 0.728023 31 6 0 -0.896185 10.412549 2.048443 32 1 0 3.906332 12.091369 6.228757 33 1 0 0.875488 12.598238 3.418986 34 1 0 0.964895 8.014354 5.316154 35 1 0 -2.202522 8.979264 4.166604 36 1 0 -2.702395 7.128453 9.001951 37 1 0 -0.963646 6.823740 10.520686 38 1 0 0.666825 5.745413 12.004250 39 1 0 3.141995 4.812136 8.614038 40 1 0 1.490587 5.879301 7.121335 41 1 0 1.979505 8.699546 2.398966 42 1 0 0.449523 10.745490 -1.042766 43 1 0 -1.587500 11.407609 0.289657 44 1 0 -0.947745 11.104117 4.818402 45 1 0 -0.242435 10.145835 6.125084 46 1 0 -0.515094 6.478701 3.620402 47 1 0 -2.285120 6.531018 3.657013 48 1 0 -1.402185 7.422722 2.412095 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.948433 0.000000 3 F 8.753409 5.439988 0.000000 4 O 4.667658 4.273620 4.797473 0.000000 5 N 5.439418 3.937779 5.665302 2.883674 0.000000 6 N 5.915366 5.256270 6.351222 3.202333 1.359846 7 N 7.626298 5.397924 5.777482 4.550260 2.195916 8 N 2.564113 5.326807 7.449396 2.810412 4.444591 9 N 9.365228 12.793013 13.215564 9.084717 10.303416 10 C 7.198747 5.923690 6.359149 4.169018 2.094184 11 C 6.605891 4.083283 5.300491 3.827017 1.350953 12 C 4.080868 3.055834 5.860856 2.437552 1.453857 13 C 4.049163 2.906861 4.897918 1.414336 2.528445 14 C 2.857984 3.032760 5.907642 2.455980 3.875006 15 C 3.739965 3.804887 5.633671 3.005156 5.109128 16 C 1.751726 4.274705 7.192090 2.955800 4.293060 17 C 1.726114 6.391451 9.568759 5.017144 5.944520 18 C 2.554767 6.417932 8.823604 4.123942 5.397887 19 C 8.212239 11.679751 12.317512 8.054646 9.302892 20 C 3.998769 7.713737 9.525765 4.809402 6.134896 21 C 4.717667 8.803727 10.876666 6.121613 7.106296 22 C 6.093013 10.037275 11.678611 7.015878 8.036721 23 C 6.787763 10.317164 11.274326 6.838583 8.124592 24 C 6.315688 9.408251 9.976053 5.691849 7.287066 25 C 4.999483 8.082062 9.033189 4.552468 6.250798 26 C 5.288827 2.386626 3.637677 2.367039 3.064803 27 C 6.451797 3.636236 2.355383 2.650934 3.712899 28 C 7.619601 4.082979 1.357011 4.034421 4.734020 29 C 7.873127 3.625241 2.358594 4.955931 5.215692 30 C 6.957472 2.348515 3.616902 4.809796 4.773454 31 C 5.637586 1.368681 4.071714 3.698663 3.735924 32 H 7.976160 6.999000 7.048085 4.914558 3.134567 33 H 6.810364 3.475838 5.025850 4.278004 2.141076 34 H 4.156854 4.828528 5.734339 0.974228 3.268203 35 H 2.832648 2.323156 6.272097 3.368750 4.128061 36 H 2.455660 7.296343 10.645711 6.077900 6.857373 37 H 4.442482 8.806578 11.398302 6.610761 7.323204 38 H 6.787160 10.894602 12.720563 8.028478 8.867181 39 H 7.138478 9.850654 9.822273 5.886350 7.637404 40 H 4.945477 7.466990 8.033902 3.723205 5.777006 41 H 6.591971 4.526334 2.589641 2.249492 3.818586 42 H 8.905701 4.510157 2.599395 5.997111 6.183540 43 H 7.397391 2.554391 4.514689 5.778972 5.500326 44 H 4.130680 2.363962 6.192961 3.374396 2.077687 45 H 3.480870 3.883775 6.792612 2.732017 2.042199 46 H 4.243223 4.658102 5.504505 2.694808 5.266552 47 H 3.486536 4.373810 6.613400 3.986451 6.000378 48 H 4.627874 3.445449 4.929416 3.403576 5.313942 6 7 8 9 10 6 N 0.000000 7 N 2.262124 0.000000 8 N 4.532334 6.505796 0.000000 9 N 9.344786 11.428927 7.645680 0.000000 10 C 1.321462 1.361987 5.823274 10.132122 0.000000 11 C 2.210081 1.321569 5.733717 11.480484 2.095403 12 C 2.447872 3.616595 3.426249 10.146184 3.489870 13 C 3.378467 4.459776 3.014232 10.083746 4.368871 14 C 4.670045 5.943185 2.489919 10.077665 5.792114 15 C 5.852586 7.015123 3.191409 10.390706 6.901802 16 C 4.751850 6.466243 1.301922 8.905215 6.025138 17 C 6.033931 8.056257 2.309111 7.762715 7.350068 18 C 5.301644 7.425236 1.384011 6.868008 6.605853 19 C 8.408430 10.547098 6.506216 1.156142 9.276673 20 C 5.724852 7.954131 2.471794 5.394561 6.945553 21 C 6.591207 8.849529 3.741052 4.829423 7.767436 22 C 7.344595 9.597806 4.889248 3.506003 8.414721 23 C 7.339524 9.539966 5.108289 2.585726 8.321958 24 C 6.566262 8.710279 4.268366 3.508615 7.553179 25 C 5.716598 7.883920 2.886288 4.832779 6.830610 26 C 4.133880 4.449988 4.472328 11.423455 4.771888 27 C 4.535995 4.579644 5.225280 11.585897 4.932764 28 C 5.622971 5.174924 6.570180 12.896602 5.792925 29 C 6.305706 5.636247 7.253017 13.994459 6.456190 30 C 6.023798 5.525817 6.736827 13.871803 6.333063 31 C 5.003701 4.951770 5.414907 12.653973 5.538294 32 H 2.100284 2.153327 6.448307 9.863757 1.079296 33 H 3.238931 2.144435 6.221310 12.409505 3.151885 34 H 3.337826 5.066799 1.978628 8.217057 4.462252 35 H 5.114479 6.163130 3.324114 10.965213 6.179797 36 H 6.883272 8.930414 3.351047 7.716246 8.182281 37 H 6.903584 9.128019 4.078628 5.629816 8.102308 38 H 8.143421 10.384606 5.844180 3.487870 9.180184 39 H 6.870016 8.895772 4.906651 3.492946 7.744884 40 H 5.351278 7.399040 2.543637 5.643316 6.442173 41 H 4.333701 4.635621 4.968656 10.778618 4.740704 42 H 7.252952 6.366496 8.322769 14.991821 7.284892 43 H 6.807036 6.190623 7.496963 14.785633 7.088470 44 H 3.253153 3.973564 4.125416 11.068250 4.120715 45 H 2.503167 4.187300 2.811722 9.319568 3.739836 46 H 5.801440 7.081242 3.022566 9.676498 6.833972 47 H 6.731296 7.989689 3.478959 10.556515 7.843173 48 H 6.204242 7.033031 4.199664 11.359313 7.116199 11 12 13 14 15 11 C 0.000000 12 C 2.541276 0.000000 13 C 3.405923 1.562473 0.000000 14 C 4.826073 2.553973 1.575947 0.000000 15 C 5.939819 3.943074 2.588571 1.542317 0.000000 16 C 5.485293 2.987612 2.542135 1.510479 2.495297 17 C 7.245588 4.808864 4.846910 3.930650 4.700035 18 C 6.735867 4.433473 4.313824 3.688430 4.373410 19 C 10.516229 9.071239 9.004032 8.952252 9.295884 20 C 7.475008 5.433691 5.336997 4.954784 5.505739 21 C 8.445201 6.462663 6.574224 6.167377 6.800413 22 C 9.344633 7.556767 7.649087 7.368369 7.916632 23 C 9.385715 7.775521 7.700998 7.574281 7.966962 24 C 8.520093 6.943616 6.676651 6.628306 6.899832 25 C 7.527870 5.737347 5.417522 5.264515 5.588675 26 C 3.345589 2.539687 1.532766 2.556981 3.017907 27 C 3.765060 3.606690 2.543127 3.644560 3.697774 28 C 4.438981 4.749958 3.816159 4.789147 4.677400 29 C 4.761202 5.121667 4.367847 5.150870 5.106724 30 C 4.429287 4.433882 3.864488 4.447479 4.636159 31 C 3.726313 3.147318 2.576412 3.151198 3.618275 32 H 3.137039 4.474345 5.304214 6.703126 7.772724 33 H 1.078732 2.881750 3.583961 4.890084 5.929462 34 H 4.408455 2.687500 1.945638 2.507531 3.126606 35 H 4.934631 2.733986 2.171900 1.091312 2.153598 36 H 8.154803 5.759136 5.901394 4.963707 5.697146 37 H 8.657280 6.592965 6.853351 6.331223 7.080067 38 H 10.165527 8.405699 8.602765 8.295800 8.894232 39 H 8.792461 7.412182 7.023812 7.103342 7.237131 40 H 6.998702 5.265435 4.714380 4.645701 4.817753 41 H 4.038144 3.840347 2.734076 3.885526 3.866408 42 H 5.593598 6.168600 5.449702 6.199714 6.066423 43 H 5.077503 5.114804 4.712119 5.119892 5.338470 44 H 2.753062 1.089670 2.193912 2.817307 4.235332 45 H 3.315133 1.088627 2.179420 2.730990 4.193777 46 H 6.147167 4.273603 2.829669 2.182282 1.090706 47 H 6.881321 4.724642 3.533760 2.174103 1.091993 48 H 5.921424 4.260895 2.851277 2.181884 1.091084 16 17 18 19 20 16 C 0.000000 17 C 2.443923 0.000000 18 C 2.237250 1.370816 0.000000 19 C 7.758153 6.620623 5.711880 0.000000 20 C 3.606686 2.538826 1.473567 4.238425 0.000000 21 C 4.734524 3.035836 2.507686 3.721892 1.404138 22 C 5.992286 4.413578 3.781207 2.454878 2.428127 23 C 6.344814 5.216367 4.282316 1.429585 2.808843 24 C 5.558123 4.948442 3.772569 2.455510 2.427675 25 C 4.173143 3.767340 2.493813 3.723794 1.403224 26 C 3.891911 6.284003 5.803905 10.371597 6.820573 27 C 4.897728 7.273932 6.597320 10.598716 7.421003 28 C 6.150092 8.564269 7.946326 11.929783 8.796452 29 C 6.610851 9.033808 8.602627 12.988436 9.603863 30 C 5.908526 8.265598 8.018358 12.814997 9.157099 31 C 4.569272 6.905748 6.669030 11.576931 7.832249 32 H 6.811215 7.939546 7.115784 9.097546 7.250538 33 H 5.766159 7.676159 7.287077 11.417142 8.167913 34 H 2.470574 4.235069 3.226297 7.161415 3.837323 35 H 2.116656 4.262410 4.336737 9.825993 5.712381 36 H 3.500316 1.078013 2.212486 6.614080 2.941223 37 H 4.841111 2.751540 2.732534 4.584024 2.162118 38 H 6.877478 5.075200 4.652295 2.675435 3.408985 39 H 6.197455 5.884635 4.639640 2.676880 3.408325 40 H 3.797090 4.039023 2.695147 4.593905 2.151466 41 H 4.913544 7.171241 6.318486 9.834241 6.955292 42 H 7.672964 10.098550 9.675932 14.001523 10.670312 43 H 6.554245 8.827445 8.720823 13.710663 9.934768 44 H 3.393459 5.149716 5.044749 9.976460 6.185568 45 H 2.564615 3.941736 3.583938 8.231749 4.551310 46 H 2.787346 4.835888 4.228403 8.618881 5.125607 47 H 2.699409 4.504888 4.412913 9.453593 5.598753 48 H 3.448367 5.729940 5.428988 10.279794 6.555151 21 22 23 24 25 21 C 0.000000 22 C 1.386170 0.000000 23 C 2.414971 1.403320 0.000000 24 C 2.788045 2.424877 1.402057 0.000000 25 C 2.413863 2.789285 2.415735 1.387517 0.000000 26 C 8.087788 9.136800 9.107448 8.004408 6.788602 27 C 8.746540 9.661619 9.433074 8.218488 7.128313 28 C 10.126778 11.041774 10.787773 9.549889 8.483306 29 C 10.900282 11.914364 11.784269 10.597985 9.450323 30 C 10.389544 11.503964 11.535999 10.442472 9.205612 31 C 9.038353 10.176588 10.270226 9.229240 7.961368 32 H 7.970380 8.456505 8.278371 7.578170 7.037812 33 H 9.176768 10.155465 10.239268 9.344252 8.274900 34 H 5.156758 6.052727 5.909901 4.799308 3.612708 35 H 6.812978 8.086499 8.424322 7.567071 6.189550 36 H 2.940166 4.259824 5.282072 5.288005 4.290465 37 H 1.083044 2.131208 3.389859 3.870831 3.401047 38 H 2.146261 1.082748 2.156882 3.405704 3.871999 39 H 3.870851 3.405946 2.155729 1.082811 2.147012 40 H 3.394699 3.871005 3.395182 2.140905 1.081723 41 H 8.296430 9.097179 8.739154 7.475570 6.486735 42 H 11.974309 12.976949 12.817165 11.609735 10.483949 43 H 11.122881 12.289392 12.402897 11.353175 10.083296 44 H 7.138927 8.311501 8.650567 7.883565 6.638135 45 H 5.478109 6.593119 6.918336 6.209705 5.012552 46 H 6.486377 7.474003 7.353324 6.189730 4.958979 47 H 6.803857 7.958580 8.110829 7.136915 5.824555 48 H 7.863016 8.967894 8.972381 7.856397 6.572289 26 27 28 29 30 26 C 0.000000 27 C 1.398630 0.000000 28 C 2.409859 1.384600 0.000000 29 C 2.835184 2.432326 1.384716 0.000000 30 C 2.449676 2.788021 2.378702 1.392256 0.000000 31 C 1.395874 2.377131 2.714737 2.394802 1.384474 32 H 5.755952 5.792114 6.629895 7.374931 7.346877 33 H 3.142118 3.636795 4.053879 4.081553 3.633781 34 H 3.211426 3.611436 4.993863 5.889836 5.656290 35 H 2.789475 4.072091 5.032147 5.099759 4.145093 36 H 7.333701 8.346620 9.631890 10.070600 9.257348 37 H 8.380640 9.180602 10.549215 11.211131 10.576551 38 H 10.108135 10.678225 12.061331 12.905714 12.449823 39 H 8.233329 8.264627 9.541478 10.679339 10.664289 40 H 5.980532 6.205370 7.535438 8.548556 8.394314 41 H 2.149575 1.080367 2.143731 3.403489 3.868233 42 H 3.917154 3.406736 2.147730 1.082179 2.164885 43 H 3.414674 3.870058 3.375306 2.163421 1.082572 44 H 2.767790 4.018315 4.963301 5.035691 4.103398 45 H 3.477248 4.502908 5.730690 6.167752 5.466399 46 H 3.351755 3.692264 4.753593 5.445824 5.220725 47 H 4.023731 4.759860 5.660617 5.969458 5.400376 48 H 2.684450 3.233000 3.955769 4.245619 3.836748 31 32 33 34 35 31 C 0.000000 32 H 6.584651 0.000000 33 H 3.129609 4.163861 0.000000 34 H 4.460145 5.109496 4.961777 0.000000 35 H 2.871834 7.159314 4.809371 3.505003 0.000000 36 H 7.899301 8.717592 8.595888 5.274366 5.201534 37 H 9.201251 8.359741 9.336026 5.676618 6.823156 38 H 11.106001 9.171798 10.986879 7.068774 8.950957 39 H 9.527778 7.698118 9.630628 5.086256 8.106077 40 H 7.209802 6.724754 7.696093 2.844904 5.655021 41 H 3.365537 5.466666 4.178409 3.163686 4.548862 42 H 3.387824 8.163086 4.849882 6.939782 6.106589 43 H 2.135741 8.119275 4.156514 6.579861 4.615824 44 H 2.855451 5.150323 2.741339 3.667777 2.552314 45 H 4.137333 4.583462 3.819293 2.579772 3.006405 46 H 4.253404 7.606219 6.278775 2.724734 3.065709 47 H 4.425260 8.710077 6.845236 3.938988 2.502082 48 H 3.054070 8.033898 5.743482 3.792974 2.478238 36 37 38 39 40 36 H 0.000000 37 H 2.328660 0.000000 38 H 4.719983 2.454014 0.000000 39 H 6.298626 4.953599 4.300117 0.000000 40 H 4.762163 4.297768 4.953723 2.468633 0.000000 41 H 8.245480 8.839861 10.134669 7.422295 5.522101 42 H 11.131661 12.291891 13.973998 11.649375 9.561179 43 H 9.770273 11.228313 13.205080 11.625993 9.311747 44 H 6.032146 7.130072 9.108180 8.409628 6.208677 45 H 4.840698 5.556778 7.399666 6.789522 4.711602 46 H 5.845301 6.923451 8.498444 6.410003 4.079041 47 H 5.394387 6.995855 8.888617 7.548524 5.165484 48 H 6.723343 8.142502 9.955079 8.119657 5.738225 41 42 43 44 45 41 H 0.000000 42 H 4.286286 0.000000 43 H 4.950386 2.522542 0.000000 44 H 4.494934 6.036080 4.583768 0.000000 45 H 4.573044 7.226096 6.119925 1.767253 0.000000 46 H 3.556274 6.393833 6.044671 4.797590 4.449230 47 H 4.946941 6.879533 5.967152 4.904144 4.830200 48 H 3.614731 5.138645 4.518673 4.421481 4.748331 46 47 48 46 H 0.000000 47 H 1.771177 0.000000 48 H 1.771472 1.767634 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): 0.2262826 0.0707753 0.0648936 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 3101.5705488992 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 : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.04D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.36D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-104892.chk" B after Tr= 0.001272 0.001123 -0.001543 Rot= 1.000000 -0.000061 0.000013 -0.000023 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 4.00D-15 for 2401. Iteration 1 A*A^-1 deviation from orthogonality is 2.32D-15 for 2419 2239. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2401. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2088 708. Error on total polarization charges = 0.01062 SCF Done: E(RB3LYP) = -1795.81342154 A.U. after 12 cycles NFock= 12 Conv=0.29D-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 0.000056596 -0.000145471 -0.000039811 2 9 -0.000002797 0.000018204 0.000010625 3 9 -0.000100958 0.000039776 0.000055994 4 8 -0.000043902 0.000084295 -0.000159621 5 7 -0.000229577 -0.000199092 -0.000100162 6 7 -0.000022790 0.000227983 -0.000154964 7 7 -0.000101611 -0.000141292 0.000151089 8 7 -0.000086847 -0.000181325 0.000037979 9 7 -0.000036084 -0.000013340 -0.000041132 10 6 0.000372517 0.000024130 0.000116866 11 6 -0.000066836 0.000066988 -0.000043375 12 6 0.000037398 0.000127668 0.000028611 13 6 0.000136890 -0.000114575 0.000078262 14 6 0.000057957 -0.000065478 0.000024222 15 6 -0.000024357 0.000014876 -0.000014209 16 6 -0.000074784 0.000189594 0.000020318 17 6 0.000027268 0.000066414 0.000110946 18 6 -0.000045601 -0.000006251 0.000017391 19 6 0.000030371 0.000048178 0.000050495 20 6 -0.000018248 0.000006859 -0.000006016 21 6 0.000018637 -0.000028286 0.000043350 22 6 -0.000073400 0.000039254 -0.000024979 23 6 0.000037818 -0.000045399 -0.000027497 24 6 -0.000039497 0.000025287 -0.000025184 25 6 0.000061119 -0.000013368 -0.000000970 26 6 0.000079657 0.000022075 0.000018109 27 6 -0.000005072 -0.000005805 0.000016780 28 6 0.000126488 -0.000047567 -0.000112241 29 6 -0.000027921 0.000021795 0.000031511 30 6 0.000004816 0.000004602 -0.000002068 31 6 0.000010219 0.000011447 -0.000034389 32 1 0.000023295 0.000008708 0.000019197 33 1 -0.000029771 -0.000038170 -0.000020991 34 1 -0.000036906 0.000020838 -0.000041388 35 1 -0.000001249 -0.000037703 -0.000006659 36 1 -0.000004087 0.000004077 0.000008455 37 1 -0.000001549 -0.000007062 0.000014257 38 1 -0.000008370 -0.000001107 0.000013023 39 1 0.000014533 -0.000006092 -0.000011665 40 1 0.000007302 -0.000008933 0.000002943 41 1 -0.000013939 0.000003475 0.000016968 42 1 0.000011181 -0.000004951 -0.000002915 43 1 -0.000007677 -0.000000533 0.000005332 44 1 -0.000006791 -0.000010325 -0.000001583 45 1 -0.000024293 0.000029380 -0.000002808 46 1 0.000007536 0.000017858 0.000011172 47 1 0.000009263 0.000002975 -0.000005798 48 1 0.000004052 -0.000004607 -0.000023468 ------------------------------------------------------------------- Cartesian Forces: Max 0.000372517 RMS 0.000071083 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000267084 RMS 0.000053364 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= -3.63D-06 DEPred=-6.57D-06 R= 5.53D-01 TightC=F SS= 1.41D+00 RLast= 2.60D-02 DXNew= 5.1384D-01 7.8075D-02 Trust test= 5.53D-01 RLast= 2.60D-02 DXMaxT set to 3.06D-01 ITU= 1 1 1 -1 1 0 Eigenvalues --- 0.00228 0.00266 0.00531 0.00709 0.00852 Eigenvalues --- 0.00996 0.01073 0.01261 0.01490 0.01560 Eigenvalues --- 0.01660 0.01708 0.01744 0.01761 0.01904 Eigenvalues --- 0.02035 0.02056 0.02077 0.02117 0.02123 Eigenvalues --- 0.02143 0.02156 0.02158 0.02158 0.02188 Eigenvalues --- 0.02195 0.02200 0.02228 0.02233 0.02236 Eigenvalues --- 0.02252 0.02269 0.02285 0.02328 0.02427 Eigenvalues --- 0.02465 0.02515 0.02873 0.04178 0.04379 Eigenvalues --- 0.04910 0.05304 0.05344 0.05453 0.05568 Eigenvalues --- 0.05917 0.06813 0.07590 0.09706 0.12838 Eigenvalues --- 0.15436 0.15827 0.15997 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16005 0.16045 0.16142 0.17210 Eigenvalues --- 0.18438 0.18939 0.20457 0.21974 0.22040 Eigenvalues --- 0.22358 0.22783 0.22960 0.23563 0.23586 Eigenvalues --- 0.23770 0.24004 0.24572 0.24934 0.24989 Eigenvalues --- 0.24998 0.25000 0.25000 0.25158 0.25334 Eigenvalues --- 0.25920 0.26708 0.28312 0.28662 0.29218 Eigenvalues --- 0.29416 0.32037 0.32867 0.34369 0.34577 Eigenvalues --- 0.34705 0.34748 0.34830 0.35007 0.35289 Eigenvalues --- 0.35564 0.35645 0.35665 0.35672 0.35703 Eigenvalues --- 0.35724 0.35810 0.35976 0.36113 0.36237 Eigenvalues --- 0.36443 0.37401 0.40879 0.41458 0.42157 Eigenvalues --- 0.42637 0.42750 0.43247 0.45152 0.45205 Eigenvalues --- 0.46141 0.46369 0.46422 0.46807 0.46965 Eigenvalues --- 0.47793 0.48036 0.48204 0.49221 0.50811 Eigenvalues --- 0.51131 0.51432 0.53124 0.53557 0.58617 Eigenvalues --- 0.62778 0.64283 1.30282 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 1 RFO step: Lambda=-4.02777449D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.61223 0.35722 0.02364 -0.00207 -0.03798 RFO-DIIS coefs: 0.04697 Iteration 1 RMS(Cart)= 0.00497035 RMS(Int)= 0.00000391 Iteration 2 RMS(Cart)= 0.00000730 RMS(Int)= 0.00000015 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31028 -0.00001 0.00012 -0.00018 -0.00007 3.31022 R2 3.26188 0.00001 -0.00003 0.00009 0.00006 3.26194 R3 2.58643 0.00001 -0.00004 0.00009 0.00005 2.58648 R4 2.56438 -0.00012 0.00003 -0.00027 -0.00024 2.56414 R5 2.67271 -0.00016 -0.00000 -0.00027 -0.00027 2.67244 R6 1.84102 -0.00004 0.00007 -0.00019 -0.00012 1.84090 R7 2.56974 0.00010 0.00003 0.00002 0.00005 2.56979 R8 2.55293 -0.00004 -0.00002 0.00007 0.00005 2.55298 R9 2.74739 -0.00007 0.00018 -0.00044 -0.00027 2.74712 R10 2.49720 0.00004 -0.00003 0.00008 0.00005 2.49725 R11 2.57378 -0.00003 0.00005 -0.00012 -0.00007 2.57371 R12 2.49740 0.00012 0.00004 -0.00005 -0.00000 2.49740 R13 2.46028 0.00006 0.00003 -0.00001 0.00002 2.46030 R14 2.61540 0.00006 0.00009 -0.00008 0.00001 2.61541 R15 2.18479 -0.00004 0.00004 -0.00009 -0.00005 2.18474 R16 2.03957 0.00003 -0.00001 0.00006 0.00005 2.03962 R17 2.03851 0.00002 -0.00005 0.00012 0.00007 2.03857 R18 2.95265 0.00006 0.00017 -0.00013 0.00005 2.95269 R19 2.05918 -0.00000 -0.00005 0.00010 0.00004 2.05922 R20 2.05721 -0.00001 -0.00011 0.00016 0.00005 2.05726 R21 2.97811 0.00017 0.00046 -0.00035 0.00011 2.97822 R22 2.89651 0.00002 -0.00002 0.00003 0.00002 2.89653 R23 2.91456 -0.00001 -0.00000 -0.00001 -0.00002 2.91454 R24 2.85439 0.00017 0.00027 -0.00013 0.00014 2.85453 R25 2.06228 -0.00002 -0.00011 0.00016 0.00005 2.06234 R26 2.06114 -0.00000 -0.00001 -0.00000 -0.00001 2.06113 R27 2.06357 -0.00001 -0.00003 0.00005 0.00001 2.06358 R28 2.06185 0.00002 0.00002 0.00001 0.00003 2.06187 R29 2.59047 -0.00004 -0.00007 0.00006 -0.00001 2.59046 R30 2.03715 0.00001 0.00001 -0.00001 0.00000 2.03715 R31 2.78464 -0.00001 0.00003 -0.00006 -0.00003 2.78461 R32 2.70152 -0.00001 -0.00010 0.00017 0.00006 2.70159 R33 2.65344 0.00002 0.00008 -0.00013 -0.00004 2.65339 R34 2.65171 0.00004 0.00013 -0.00019 -0.00006 2.65165 R35 2.61948 -0.00006 -0.00003 -0.00003 -0.00005 2.61943 R36 2.04666 0.00000 -0.00002 0.00005 0.00003 2.04668 R37 2.65189 0.00005 0.00009 -0.00010 -0.00002 2.65188 R38 2.04610 0.00001 -0.00000 0.00003 0.00003 2.04612 R39 2.64950 0.00001 0.00007 -0.00012 -0.00005 2.64946 R40 2.62203 -0.00005 -0.00005 0.00003 -0.00002 2.62201 R41 2.04622 0.00002 0.00001 0.00002 0.00003 2.04624 R42 2.04416 -0.00000 -0.00001 0.00002 0.00001 2.04417 R43 2.64303 -0.00000 -0.00002 0.00001 -0.00000 2.64302 R44 2.63782 0.00002 0.00000 0.00002 0.00002 2.63784 R45 2.61652 0.00004 0.00001 0.00005 0.00006 2.61657 R46 2.04160 -0.00000 0.00002 -0.00003 -0.00001 2.04159 R47 2.61673 0.00001 0.00005 -0.00005 -0.00000 2.61673 R48 2.63098 -0.00001 -0.00007 0.00010 0.00003 2.63102 R49 2.04502 0.00000 0.00002 -0.00003 -0.00001 2.04501 R50 2.61628 -0.00002 0.00003 -0.00006 -0.00004 2.61624 R51 2.04577 0.00000 -0.00001 0.00002 0.00001 2.04578 A1 1.55835 0.00011 0.00015 0.00001 0.00016 1.55851 A2 1.87903 -0.00007 -0.00042 0.00045 0.00003 1.87906 A3 1.90644 -0.00013 -0.00001 -0.00024 -0.00025 1.90619 A4 2.10970 0.00014 -0.00010 0.00037 0.00027 2.10997 A5 2.26704 -0.00001 0.00011 -0.00013 -0.00002 2.26702 A6 1.79247 0.00024 0.00004 0.00041 0.00045 1.79291 A7 1.79181 0.00020 0.00000 0.00039 0.00039 1.79220 A8 1.96822 0.00006 0.00011 0.00001 0.00012 1.96834 A9 2.00549 -0.00027 -0.00003 -0.00048 -0.00051 2.00498 A10 2.12454 0.00013 0.00002 0.00024 0.00026 2.12479 A11 2.15314 0.00013 0.00001 0.00024 0.00025 2.15339 A12 1.92857 -0.00004 -0.00000 -0.00008 -0.00008 1.92849 A13 2.15005 -0.00002 -0.00009 0.00006 -0.00003 2.15002 A14 2.20454 0.00006 0.00009 0.00002 0.00011 2.20464 A15 1.98729 -0.00009 0.00011 -0.00038 -0.00027 1.98702 A16 1.89713 0.00002 0.00009 -0.00026 -0.00017 1.89695 A17 1.84981 0.00004 -0.00002 0.00028 0.00026 1.85006 A18 1.92609 0.00000 0.00000 -0.00021 -0.00021 1.92588 A19 1.90735 0.00005 -0.00003 0.00038 0.00035 1.90770 A20 1.89275 -0.00002 -0.00017 0.00025 0.00008 1.89282 A21 1.91706 0.00007 0.00019 0.00013 0.00032 1.91738 A22 1.92541 0.00001 0.00029 -0.00008 0.00021 1.92561 A23 1.86401 -0.00006 -0.00035 0.00003 -0.00032 1.86370 A24 1.90123 0.00003 0.00016 0.00011 0.00027 1.90150 A25 1.92455 -0.00009 -0.00023 -0.00015 -0.00038 1.92418 A26 1.93152 0.00004 -0.00007 -0.00004 -0.00011 1.93142 A27 1.95861 -0.00011 -0.00006 -0.00006 -0.00012 1.95849 A28 1.93532 0.00023 0.00076 -0.00005 0.00071 1.93603 A29 1.87874 -0.00004 -0.00011 -0.00021 -0.00032 1.87842 A30 1.91362 -0.00005 0.00023 -0.00027 -0.00004 1.91358 A31 1.89372 0.00004 -0.00035 0.00022 -0.00013 1.89359 A32 1.88143 -0.00008 -0.00052 0.00039 -0.00012 1.88131 A33 1.93358 -0.00004 0.00006 -0.00027 -0.00021 1.93337 A34 1.92096 0.00001 -0.00009 0.00022 0.00014 1.92110 A35 1.93264 0.00002 -0.00002 0.00008 0.00006 1.93270 A36 1.89330 0.00001 0.00003 -0.00001 0.00002 1.89332 A37 1.89492 0.00000 0.00006 -0.00012 -0.00007 1.89485 A38 1.88728 -0.00001 -0.00005 0.00011 0.00006 1.88734 A39 1.97912 -0.00013 -0.00021 0.00005 -0.00017 1.97895 A40 2.13236 -0.00004 -0.00029 0.00033 0.00004 2.13240 A41 2.17153 0.00017 0.00047 -0.00038 0.00009 2.17162 A42 1.93105 -0.00007 -0.00008 -0.00005 -0.00013 1.93093 A43 2.10308 0.00003 0.00008 -0.00004 0.00004 2.10312 A44 2.24881 0.00004 -0.00002 0.00007 0.00006 2.24887 A45 1.98795 0.00002 0.00003 -0.00000 0.00003 1.98798 A46 2.08972 -0.00001 0.00006 -0.00011 -0.00005 2.08966 A47 2.20539 -0.00001 -0.00009 0.00012 0.00003 2.20542 A48 2.11585 -0.00001 -0.00009 0.00013 0.00004 2.11589 A49 2.09745 -0.00000 0.00000 0.00000 0.00000 2.09745 A50 2.06989 0.00001 0.00009 -0.00013 -0.00005 2.06984 A51 2.11119 -0.00001 -0.00005 0.00007 0.00002 2.11122 A52 2.09798 0.00002 0.00006 -0.00006 0.00000 2.09798 A53 2.07387 -0.00001 -0.00001 -0.00001 -0.00002 2.07384 A54 2.09323 -0.00000 -0.00009 0.00017 0.00008 2.09331 A55 2.09892 -0.00000 -0.00006 0.00011 0.00005 2.09897 A56 2.09100 0.00001 0.00016 -0.00028 -0.00012 2.09087 A57 2.09648 -0.00001 -0.00009 0.00013 0.00004 2.09652 A58 2.09892 0.00000 -0.00011 0.00021 0.00010 2.09902 A59 2.08778 0.00001 0.00019 -0.00034 -0.00015 2.08763 A60 2.09423 -0.00000 -0.00013 0.00024 0.00011 2.09434 A61 2.09089 0.00001 0.00015 -0.00027 -0.00012 2.09077 A62 2.09807 -0.00000 -0.00002 0.00003 0.00001 2.09808 A63 2.10999 -0.00001 -0.00000 -0.00001 -0.00001 2.10998 A64 2.08368 0.00001 0.00009 -0.00013 -0.00004 2.08364 A65 2.08949 -0.00001 -0.00009 0.00015 0.00006 2.08955 A66 2.09930 0.00001 -0.00007 0.00010 0.00003 2.09933 A67 2.14940 -0.00001 0.00010 -0.00017 -0.00007 2.14933 A68 2.03442 -0.00000 -0.00003 0.00007 0.00004 2.03446 A69 2.09368 0.00000 0.00004 -0.00006 -0.00001 2.09366 A70 2.08916 -0.00002 0.00000 -0.00011 -0.00011 2.08905 A71 2.10035 0.00002 -0.00004 0.00016 0.00012 2.10047 A72 2.06705 0.00002 -0.00000 0.00008 0.00008 2.06713 A73 2.07149 -0.00000 0.00005 -0.00008 -0.00003 2.07146 A74 2.14464 -0.00002 -0.00004 -0.00000 -0.00005 2.14460 A75 2.05721 0.00002 0.00002 0.00003 0.00005 2.05726 A76 2.10432 -0.00002 0.00002 -0.00015 -0.00012 2.10420 A77 2.12165 0.00000 -0.00004 0.00011 0.00007 2.12172 A78 2.08019 -0.00001 -0.00000 -0.00002 -0.00002 2.08017 A79 2.11864 0.00001 -0.00005 0.00015 0.00010 2.11874 A80 2.08436 -0.00001 0.00005 -0.00013 -0.00008 2.08428 A81 2.08347 -0.00001 0.00003 -0.00004 -0.00001 2.08346 A82 2.04350 -0.00001 -0.00005 0.00007 0.00002 2.04352 A83 2.15622 0.00001 0.00001 -0.00002 -0.00001 2.15621 A84 3.13984 0.00003 0.00032 0.00038 0.00069 3.14054 A85 3.14292 0.00006 0.00043 0.00136 0.00179 3.14470 D1 -0.00271 0.00008 0.00077 0.00160 0.00237 -0.00035 D2 3.11950 0.00002 -0.00079 0.00127 0.00048 3.11998 D3 0.00882 -0.00007 -0.00048 -0.00161 -0.00209 0.00673 D4 -3.11122 -0.00002 -0.00016 -0.00067 -0.00084 -3.11205 D5 1.26649 0.00007 -0.00020 0.00037 0.00016 1.26665 D6 -0.82952 -0.00001 -0.00070 0.00020 -0.00050 -0.83003 D7 -2.92963 -0.00003 -0.00057 0.00027 -0.00030 -2.92993 D8 -0.00223 -0.00003 -0.00018 -0.00039 -0.00057 -0.00280 D9 3.13903 -0.00002 -0.00038 0.00018 -0.00020 3.13882 D10 0.00154 0.00001 0.00002 0.00027 0.00030 0.00184 D11 -3.13172 -0.00001 0.00038 -0.00069 -0.00031 -3.13203 D12 -3.13967 0.00000 0.00026 -0.00037 -0.00011 -3.13978 D13 0.01025 -0.00001 0.00061 -0.00133 -0.00072 0.00953 D14 -1.64894 -0.00004 -0.00027 -0.00032 -0.00060 -1.64954 D15 2.47954 0.00001 -0.00043 0.00042 -0.00001 2.47953 D16 0.44819 0.00000 -0.00026 0.00012 -0.00015 0.44805 D17 1.49224 -0.00003 -0.00053 0.00038 -0.00015 1.49209 D18 -0.66247 0.00002 -0.00068 0.00112 0.00044 -0.66203 D19 -2.69381 0.00001 -0.00052 0.00082 0.00030 -2.69351 D20 0.00228 0.00003 0.00028 0.00040 0.00068 0.00296 D21 3.13746 -0.00000 -0.00002 0.00004 0.00002 3.13748 D22 -0.00140 -0.00003 -0.00026 -0.00024 -0.00051 -0.00191 D23 -3.13647 0.00001 0.00004 0.00012 0.00016 -3.13630 D24 -0.00014 0.00001 0.00013 -0.00003 0.00011 -0.00003 D25 3.13281 0.00003 -0.00024 0.00098 0.00074 3.13354 D26 -0.00420 -0.00007 -0.00084 -0.00113 -0.00196 -0.00616 D27 -3.12591 -0.00001 0.00077 -0.00080 -0.00003 -3.12594 D28 0.01135 0.00001 0.00046 -0.00016 0.00031 0.01166 D29 3.13690 0.00002 0.00033 0.00025 0.00059 3.13748 D30 0.92027 -0.00001 -0.00008 0.00284 0.00276 0.92303 D31 3.03091 0.00006 0.00049 0.00288 0.00337 3.03429 D32 -1.12942 0.00007 0.00037 0.00281 0.00318 -1.12624 D33 3.05916 -0.00005 0.00012 0.00205 0.00218 3.06134 D34 -1.11338 0.00002 0.00069 0.00210 0.00279 -1.11059 D35 1.00948 0.00003 0.00057 0.00203 0.00260 1.01207 D36 -1.14415 -0.00004 -0.00010 0.00246 0.00236 -1.14179 D37 0.96649 0.00003 0.00047 0.00251 0.00298 0.96947 D38 3.08935 0.00003 0.00034 0.00244 0.00278 3.09213 D39 -1.07829 0.00005 0.00101 0.00068 0.00169 -1.07660 D40 1.06833 0.00007 0.00182 0.00026 0.00207 1.07041 D41 3.12240 0.00008 0.00155 0.00058 0.00213 3.12453 D42 3.09937 -0.00006 0.00049 0.00051 0.00100 3.10037 D43 -1.03719 -0.00004 0.00130 0.00008 0.00139 -1.03580 D44 1.01688 -0.00003 0.00103 0.00041 0.00144 1.01832 D45 0.98076 0.00001 0.00071 0.00065 0.00136 0.98212 D46 3.12738 0.00003 0.00152 0.00022 0.00175 3.12913 D47 -1.10173 0.00004 0.00126 0.00055 0.00180 -1.09993 D48 -0.01812 0.00002 0.00184 -0.00044 0.00140 -0.01671 D49 3.13579 0.00002 0.00178 -0.00023 0.00155 3.13734 D50 2.06410 0.00002 0.00174 -0.00035 0.00139 2.06549 D51 -1.06518 0.00002 0.00168 -0.00015 0.00154 -1.06364 D52 -2.11430 0.00002 0.00175 -0.00034 0.00141 -2.11289 D53 1.03960 0.00003 0.00169 -0.00013 0.00156 1.04116 D54 1.02730 0.00009 0.00111 -0.00101 0.00010 1.02740 D55 3.12116 0.00008 0.00113 -0.00106 0.00008 3.12124 D56 -1.07626 0.00009 0.00100 -0.00072 0.00028 -1.07598 D57 -1.13151 -0.00009 0.00001 -0.00071 -0.00070 -1.13221 D58 0.96236 -0.00009 0.00003 -0.00075 -0.00072 0.96164 D59 3.04812 -0.00008 -0.00010 -0.00042 -0.00052 3.04760 D60 3.10099 0.00000 0.00070 -0.00116 -0.00045 3.10054 D61 -1.08833 -0.00000 0.00073 -0.00120 -0.00048 -1.08881 D62 0.99743 0.00001 0.00060 -0.00087 -0.00028 0.99716 D63 2.32782 0.00003 0.00111 -0.00268 -0.00157 2.32625 D64 -0.83533 -0.00003 -0.00064 -0.00304 -0.00368 -0.83901 D65 -1.78297 0.00001 0.00172 -0.00298 -0.00126 -1.78423 D66 1.33707 -0.00005 -0.00002 -0.00334 -0.00336 1.33371 D67 0.27539 -0.00001 0.00112 -0.00263 -0.00151 0.27388 D68 -2.88776 -0.00007 -0.00062 -0.00299 -0.00361 -2.89137 D69 -0.01314 0.00004 0.00013 0.00136 0.00149 -0.01165 D70 -3.13743 0.00004 0.00027 0.00092 0.00119 -3.13624 D71 3.10460 -0.00000 -0.00022 0.00032 0.00010 3.10470 D72 -0.01969 -0.00001 -0.00008 -0.00012 -0.00020 -0.01988 D73 2.85619 0.00002 -0.00084 0.00198 0.00114 2.85733 D74 -0.28878 0.00002 -0.00088 0.00199 0.00111 -0.28767 D75 -0.30363 0.00002 -0.00098 0.00244 0.00146 -0.30217 D76 2.83459 0.00002 -0.00103 0.00245 0.00142 2.83601 D77 3.12639 -0.00000 -0.00005 0.00002 -0.00002 3.12636 D78 -0.03384 0.00000 0.00005 -0.00011 -0.00006 -0.03390 D79 -0.01188 0.00000 -0.00000 0.00001 0.00001 -0.01187 D80 3.11107 0.00000 0.00009 -0.00012 -0.00002 3.11105 D81 -3.12825 -0.00000 0.00001 0.00000 0.00002 -3.12823 D82 0.00642 -0.00000 -0.00003 0.00005 0.00002 0.00644 D83 0.01005 -0.00000 -0.00003 0.00001 -0.00002 0.01004 D84 -3.13846 -0.00000 -0.00008 0.00006 -0.00002 -3.13848 D85 0.00564 0.00000 0.00004 -0.00003 0.00001 0.00565 D86 3.13752 0.00000 0.00005 -0.00006 -0.00001 3.13752 D87 -3.11757 -0.00000 -0.00005 0.00010 0.00004 -3.11753 D88 0.01431 -0.00000 -0.00004 0.00007 0.00003 0.01434 D89 3.14144 -0.00000 -0.00002 0.00003 0.00000 3.14145 D90 0.00263 -0.00000 -0.00005 0.00003 -0.00002 0.00261 D91 0.00952 -0.00000 -0.00003 0.00005 0.00002 0.00953 D92 -3.12930 -0.00000 -0.00006 0.00005 -0.00001 -3.12931 D93 3.13995 -0.00000 -0.00001 -0.00000 -0.00001 3.13994 D94 0.00001 0.00000 0.00006 -0.00010 -0.00004 -0.00004 D95 -0.00442 0.00000 0.00001 0.00000 0.00002 -0.00441 D96 3.13882 0.00000 0.00008 -0.00010 -0.00001 3.13880 D97 -0.00202 0.00000 0.00003 -0.00002 0.00000 -0.00201 D98 -3.13667 0.00000 0.00007 -0.00007 0.00001 -3.13666 D99 3.13792 -0.00000 -0.00004 0.00008 0.00003 3.13795 D100 0.00327 0.00000 0.00000 0.00003 0.00004 0.00331 D101 -3.13198 0.00000 -0.00001 0.00005 0.00004 -3.13194 D102 0.00782 0.00000 0.00016 -0.00023 -0.00007 0.00775 D103 -0.00191 -0.00000 0.00004 -0.00015 -0.00010 -0.00202 D104 3.13789 -0.00000 0.00022 -0.00043 -0.00021 3.13768 D105 -0.00921 0.00001 0.00044 -0.00062 -0.00018 -0.00939 D106 3.13216 -0.00001 -0.00006 -0.00004 -0.00010 3.13205 D107 -3.13892 0.00001 0.00038 -0.00042 -0.00004 -3.13895 D108 0.00245 0.00000 -0.00011 0.00016 0.00004 0.00249 D109 -3.14096 0.00000 -0.00000 0.00005 0.00005 -3.14091 D110 0.00054 0.00001 0.00001 0.00014 0.00015 0.00069 D111 0.00244 -0.00000 -0.00017 0.00033 0.00016 0.00259 D112 -3.13925 0.00000 -0.00016 0.00042 0.00025 -3.13899 D113 -3.14122 0.00000 0.00001 -0.00003 -0.00002 -3.14124 D114 -0.00063 0.00000 -0.00003 0.00008 0.00005 -0.00059 D115 0.00047 -0.00000 -0.00000 -0.00012 -0.00012 0.00035 D116 3.14105 -0.00000 -0.00004 -0.00001 -0.00005 3.14100 D117 -0.00001 -0.00000 -0.00006 0.00011 0.00005 0.00004 D118 -3.14090 -0.00000 -0.00013 0.00024 0.00010 -3.14080 D119 -3.14058 -0.00000 -0.00002 0.00001 -0.00002 -3.14060 D120 0.00171 -0.00000 -0.00009 0.00013 0.00004 0.00174 D121 3.13986 -0.00001 -0.00036 0.00042 0.00006 3.13992 D122 -0.00151 0.00000 0.00013 -0.00014 -0.00002 -0.00153 D123 -0.00241 -0.00001 -0.00029 0.00030 0.00001 -0.00241 D124 3.13940 0.00000 0.00020 -0.00026 -0.00007 3.13933 Item Value Threshold Converged? Maximum Force 0.000267 0.000450 YES RMS Force 0.000053 0.000300 YES Maximum Displacement 0.025042 0.001800 NO RMS Displacement 0.004971 0.001200 NO Predicted change in Energy=-2.001535D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.941234 8.036595 6.732971 2 9 0 -2.015621 10.799288 2.735949 3 9 0 2.400111 9.327793 -0.079887 4 8 0 1.115611 8.456846 4.459240 5 7 0 1.105956 11.274348 5.079366 6 7 0 2.079595 11.089252 6.010509 7 7 0 2.665257 12.735792 4.574754 8 7 0 -0.476116 7.367881 6.509664 9 7 0 3.724530 4.069322 11.980464 10 6 0 2.988076 11.984037 5.663588 11 6 0 1.478832 12.262029 4.236402 12 6 0 -0.104402 10.469314 5.094898 13 6 0 -0.041069 9.215369 4.164838 14 6 0 -1.336974 8.346693 4.388055 15 6 0 -1.380037 7.114859 3.460992 16 6 0 -1.447595 7.902806 5.827673 17 6 0 -2.156569 7.318802 8.092620 18 6 0 -0.847823 7.034316 7.800425 19 6 0 2.957789 4.574366 11.277868 20 6 0 0.134333 6.412712 8.706145 21 6 0 -0.080383 6.368404 10.093039 22 6 0 0.838750 5.766397 10.938124 23 6 0 2.007083 5.196102 10.409874 24 6 0 2.237111 5.242945 9.027635 25 6 0 1.309722 5.846019 8.190125 26 6 0 0.074428 9.647592 2.698807 27 6 0 1.196245 9.289458 1.944203 28 6 0 1.298975 9.693230 0.623743 29 6 0 0.328219 10.452263 -0.007874 30 6 0 -0.794301 10.818119 0.730046 31 6 0 -0.895397 10.414038 2.050354 32 1 0 3.907999 12.102621 6.215505 33 1 0 0.866662 12.599614 3.414804 34 1 0 0.969546 8.015281 5.315209 35 1 0 -2.199700 8.977207 4.166285 36 1 0 -2.701947 7.132587 9.003664 37 1 0 -0.964902 6.822725 10.522266 38 1 0 0.663540 5.742021 12.006338 39 1 0 3.138895 4.806100 8.617193 40 1 0 1.489493 5.875607 7.123852 41 1 0 1.979825 8.699523 2.397151 42 1 0 0.447279 10.747750 -1.042096 43 1 0 -1.588151 11.410291 0.292881 44 1 0 -0.948136 11.102091 4.820784 45 1 0 -0.236713 10.146242 6.126058 46 1 0 -0.509480 6.478081 3.623081 47 1 0 -2.279602 6.528240 3.658794 48 1 0 -1.397070 7.420042 2.413583 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.946253 0.000000 3 F 8.752839 5.439938 0.000000 4 O 4.669524 4.273335 4.797100 0.000000 5 N 5.440331 3.932116 5.664081 2.884955 0.000000 6 N 5.920252 5.251439 6.348101 3.203944 1.359875 7 N 7.627129 5.389051 5.774984 4.552376 2.195877 8 N 2.563952 5.327810 7.452256 2.814902 4.450751 9 N 9.365247 12.794641 13.223375 9.089864 10.314769 10 C 7.202957 5.917067 6.355222 4.171050 2.094600 11 C 6.604857 4.074576 5.299891 3.828969 1.350978 12 C 4.080321 3.053897 5.861234 2.437728 1.453715 13 C 4.049169 2.906782 4.897927 1.414192 2.528126 14 C 2.858049 3.034014 5.906849 2.456089 3.875174 15 C 3.740692 3.808500 5.632444 3.004278 5.108878 16 C 1.751691 4.274462 7.192684 2.957971 4.295100 17 C 1.726143 6.389646 9.570227 5.020333 5.947277 18 C 2.554680 6.417764 8.826575 4.128217 5.403636 19 C 8.212283 11.681133 12.324961 8.059836 9.313456 20 C 3.998691 7.714117 9.530257 4.814311 6.142725 21 C 4.717773 8.803673 10.881142 6.126310 7.114253 22 C 6.093061 10.037585 11.684090 7.020762 8.045742 23 C 6.787773 10.318284 11.280976 6.843772 8.134581 24 C 6.315475 9.409782 9.982961 5.697118 7.296996 25 C 4.999254 8.083367 9.039070 4.557805 6.259799 26 C 5.288101 2.386648 3.637611 2.366657 3.062262 27 C 6.451411 3.636281 2.355356 2.650502 3.711764 28 C 7.618824 4.083054 1.356886 4.034020 4.731783 29 C 7.871707 3.625269 2.358465 4.955481 5.211594 30 C 6.955667 2.348536 3.616813 4.809394 4.768198 31 C 5.636008 1.368707 4.071638 3.698309 3.731013 32 H 7.982000 6.992515 7.043107 4.916663 3.135011 33 H 6.806721 3.465483 5.026843 4.279644 2.141112 34 H 4.159893 4.828510 5.733783 0.974164 3.270435 35 H 2.832402 2.323732 6.269861 3.368663 4.127704 36 H 2.455715 7.293833 10.647104 6.081052 6.859622 37 H 4.442761 8.805896 11.401944 6.615071 7.330112 38 H 6.787331 10.894676 12.725969 8.033264 8.876109 39 H 7.138232 9.852734 9.830091 5.891535 7.647698 40 H 4.945098 7.468745 8.039941 3.728637 5.785622 41 H 6.592088 4.526299 2.589803 2.248994 3.819378 42 H 8.904159 4.510228 2.599169 5.996633 6.179277 43 H 7.395094 2.554336 4.514642 5.778557 5.494282 44 H 4.126277 2.361727 6.194794 3.374476 2.077458 45 H 3.483301 3.883790 6.792382 2.731505 2.042289 46 H 4.244268 4.661363 5.504412 2.693621 5.266363 47 H 3.487615 4.377578 6.611728 3.985938 6.000464 48 H 4.628357 3.450483 4.927017 3.401947 5.312928 6 7 8 9 10 6 N 0.000000 7 N 2.261744 0.000000 8 N 4.541961 6.513568 0.000000 9 N 9.360854 11.448769 7.645624 0.000000 10 C 1.321489 1.361950 5.833126 10.153226 0.000000 11 C 2.209927 1.321567 5.739532 11.494960 2.095700 12 C 2.447960 3.616419 3.429084 10.150450 3.490159 13 C 3.378632 4.459329 3.016735 10.086900 4.368924 14 C 4.671929 5.942802 2.490055 10.077668 5.793385 15 C 5.853621 7.014254 3.189905 10.388132 6.902227 16 C 4.756883 6.468626 1.301932 8.905240 6.029805 17 C 6.041238 8.060345 2.309129 7.762846 7.357444 18 C 5.311880 7.433271 1.384014 6.868065 6.616640 19 C 8.423778 10.565330 6.506243 1.156115 9.296466 20 C 5.737641 7.965884 2.471745 5.394641 6.959933 21 C 6.604465 8.861921 3.741141 4.829650 7.782725 22 C 7.358932 9.612548 4.889262 3.506317 8.432045 23 C 7.354515 9.556608 5.108281 2.585732 8.340602 24 C 6.580818 8.726639 4.268153 3.508419 7.571201 25 C 5.730176 7.897933 2.886040 4.832662 6.846570 26 C 4.131155 4.446184 4.474686 11.427576 4.768464 27 C 4.533697 4.577665 5.228067 11.591746 4.930035 28 C 5.619207 5.170532 6.572843 12.902975 5.787996 29 C 6.300317 5.628208 7.255251 13.999897 6.448772 30 C 6.017980 5.516139 6.738648 13.875806 6.324997 31 C 4.998931 4.943824 5.416670 12.657260 5.531882 32 H 2.100477 2.153458 6.459470 9.889504 1.079321 33 H 3.238840 2.144521 6.225130 12.421909 3.152199 34 H 3.341399 5.070201 1.983882 8.221080 4.466190 35 H 5.116079 6.161300 3.324469 10.965638 6.180288 36 H 6.890378 8.934094 3.351078 7.716510 8.189568 37 H 6.915791 9.138671 4.078858 5.630128 8.116152 38 H 8.157699 10.399430 5.844285 3.488303 9.197647 39 H 6.884396 8.913230 4.906394 3.492478 7.763331 40 H 5.363752 7.412318 2.543173 5.643114 6.456860 41 H 4.333256 4.637159 4.971688 10.785298 4.740698 42 H 7.247090 6.357731 8.324977 14.997627 7.276693 43 H 6.800492 6.179228 7.498406 14.788982 7.079232 44 H 3.253116 3.973175 4.125462 11.070440 4.120911 45 H 2.503578 4.187332 2.814916 9.321721 3.740405 46 H 5.802243 7.081214 3.020798 9.673407 6.834627 47 H 6.733200 7.989012 3.476351 10.552064 7.844320 48 H 6.203883 7.030673 4.198661 11.357082 7.114920 11 12 13 14 15 11 C 0.000000 12 C 2.541156 0.000000 13 C 3.405489 1.562498 0.000000 14 C 4.825102 2.554286 1.576005 0.000000 15 C 5.938665 3.943255 2.588508 1.542308 0.000000 16 C 5.486251 2.987991 2.542864 1.510554 2.495316 17 C 7.247210 4.808685 4.847657 3.930916 4.700698 18 C 6.741258 4.435286 4.315708 3.688614 4.372689 19 C 10.529470 9.075051 9.007068 8.952372 9.293782 20 C 7.483368 5.436370 5.339394 4.954890 5.504358 21 C 8.453767 6.465249 6.576498 6.167616 6.799289 22 C 9.355000 7.559779 7.651595 7.368522 7.915104 23 C 9.397773 7.779081 7.703890 7.574381 7.964996 24 C 8.532201 6.947232 6.679600 6.628201 6.897488 25 C 7.538283 5.740647 5.420340 5.264419 5.586542 26 C 3.342429 2.539382 1.532776 2.556942 3.018465 27 C 3.764334 3.607024 2.543159 3.643956 3.696858 28 C 4.436483 4.750053 3.816206 4.788678 4.677082 29 C 4.755317 5.121107 4.367814 5.150775 5.107782 30 C 4.421147 4.432783 3.864448 4.447861 4.638458 31 C 3.718983 3.146105 2.576378 3.151785 3.620685 32 H 3.137374 4.474686 5.304395 6.704946 7.773573 33 H 1.078767 2.881642 3.583245 4.887797 5.927253 34 H 4.411130 2.687783 1.945484 2.507884 3.125607 35 H 4.932197 2.734772 2.171730 1.091341 2.153514 36 H 8.155788 5.758423 5.901906 4.963976 5.698155 37 H 8.664292 6.595028 6.855298 6.331624 7.079496 38 H 10.175810 8.408628 8.605216 8.296060 8.892909 39 H 8.805568 7.416031 7.026898 7.103155 7.234467 40 H 7.008842 5.268709 4.717244 4.645403 4.815235 41 H 4.040456 3.841094 2.734013 3.884500 3.864142 42 H 5.587457 6.168029 5.449664 6.199610 6.067519 43 H 5.067859 5.113347 4.712026 5.120466 5.341439 44 H 2.752659 1.089693 2.193799 2.816144 4.234807 45 H 3.315185 1.088656 2.179721 2.733057 4.195121 46 H 6.146837 4.273205 2.829427 2.182119 1.090702 47 H 6.880101 4.725035 3.533804 2.174199 1.092000 48 H 5.919317 4.261279 2.851110 2.181933 1.091097 16 17 18 19 20 16 C 0.000000 17 C 2.444113 0.000000 18 C 2.237353 1.370812 0.000000 19 C 7.758257 6.620754 5.711974 0.000000 20 C 3.606727 2.538827 1.473550 4.238535 0.000000 21 C 4.734659 3.035701 2.507684 3.721946 1.404115 22 C 5.992356 4.413478 3.781177 2.454931 2.428097 23 C 6.344888 5.216466 4.282376 1.429619 2.808919 24 C 5.558028 4.948521 3.772515 2.455590 2.427629 25 C 4.173050 3.767461 2.493775 3.723894 1.403195 26 C 3.892382 6.284411 5.805710 10.375533 6.823207 27 C 4.898371 7.275155 6.599940 10.604359 7.424768 28 C 6.150623 8.565210 7.948795 11.935863 8.800194 29 C 6.611116 9.033867 8.604357 12.993548 9.606753 30 C 5.908608 8.264895 8.019370 12.818705 9.159047 31 C 4.569392 6.905071 6.669940 11.579975 7.833933 32 H 6.816982 7.949054 7.128641 9.121679 7.267661 33 H 5.765218 7.675211 7.290108 11.428263 8.173883 34 H 2.473427 4.239303 3.231319 7.165634 3.842429 35 H 2.116651 4.262426 4.336977 9.826460 5.712677 36 H 3.500508 1.078015 2.212514 6.614311 2.941296 37 H 4.841360 2.751244 2.732562 4.584054 2.162111 38 H 6.877629 5.075080 4.652306 2.675382 3.408982 39 H 6.197330 5.884792 4.639609 2.676882 3.408299 40 H 3.796854 4.039194 2.695070 4.594015 2.151416 41 H 4.914311 7.173180 6.321699 9.840756 6.959796 42 H 7.673199 10.098551 9.677657 14.006957 10.673270 43 H 6.554093 8.826058 8.721265 13.713693 9.936084 44 H 3.390975 5.145726 5.043324 9.978045 6.185309 45 H 2.566763 3.943048 3.586229 8.233577 4.553435 46 H 2.787495 4.836992 4.227775 8.616371 5.124092 47 H 2.699204 4.505434 4.411260 9.449771 5.596086 48 H 3.448423 5.730492 5.428491 10.278045 6.554101 21 22 23 24 25 21 C 0.000000 22 C 1.386142 0.000000 23 C 2.414993 1.403312 0.000000 24 C 2.787924 2.424744 1.402031 0.000000 25 C 2.413785 2.789203 2.415780 1.387506 0.000000 26 C 8.090223 9.139706 9.111064 8.008257 6.792089 27 C 8.750192 9.665939 9.438252 8.223909 7.133140 28 C 10.130383 11.046189 10.793236 9.555655 8.488303 29 C 10.902903 11.917754 11.788778 10.602891 9.454523 30 C 10.391115 11.506156 11.539233 10.446148 9.208771 31 C 9.039700 10.178423 10.272917 9.232294 7.964052 32 H 7.988974 8.477686 8.300976 7.599677 7.056573 33 H 9.182793 10.163365 10.249076 9.354282 8.283178 34 H 5.161610 6.057373 5.914378 4.803611 3.617534 35 H 6.813499 8.086983 8.424736 7.567214 6.189642 36 H 2.939950 4.259712 5.282268 5.288252 4.290756 37 H 1.083059 2.131180 3.389871 3.870725 3.400992 38 H 2.146274 1.082762 2.156811 3.405566 3.871931 39 H 3.870745 3.405812 2.155645 1.082825 2.147020 40 H 3.394618 3.870926 3.395228 2.140931 1.081726 41 H 8.300920 9.102390 8.745195 7.481808 6.492309 42 H 11.976991 12.980478 12.821911 11.614898 10.488311 43 H 11.123717 12.290834 12.405458 11.356263 10.085893 44 H 7.138449 8.311705 8.651702 7.884985 6.639026 45 H 5.480277 6.595123 6.920230 6.211383 5.014354 46 H 6.485099 7.472221 7.350995 6.186965 4.956500 47 H 6.801589 7.955700 8.107240 7.132820 5.820792 48 H 7.862165 8.966673 8.970776 7.854470 6.570593 26 27 28 29 30 26 C 0.000000 27 C 1.398629 0.000000 28 C 2.409874 1.384630 0.000000 29 C 2.835141 2.432322 1.384716 0.000000 30 C 2.449662 2.788057 2.378757 1.392274 0.000000 31 C 1.395884 2.377166 2.714785 2.394786 1.384455 32 H 5.752443 5.788914 6.624197 7.366747 7.338381 33 H 3.139223 3.637091 4.052652 4.076244 3.624976 34 H 3.211112 3.610900 4.993385 5.889431 5.656039 35 H 2.788291 4.070331 5.030211 5.098016 4.143892 36 H 7.333808 8.347693 9.632619 10.070252 9.256080 37 H 8.382517 9.183599 10.552047 11.212919 10.577327 38 H 10.110919 10.682446 12.065625 12.908916 12.451781 39 H 8.237615 8.270621 9.548015 10.685075 10.668716 40 H 5.984254 6.210405 7.540687 8.553119 8.397910 41 H 2.149504 1.080361 2.143825 3.403534 3.868264 42 H 3.917106 3.406691 2.147653 1.082175 2.164939 43 H 3.414638 3.870098 3.375391 2.163503 1.082579 44 H 2.768391 4.019792 4.964832 5.036596 4.103467 45 H 3.477285 4.502817 5.730535 6.167488 5.466193 46 H 3.352765 3.692150 4.754338 5.447908 5.223668 47 H 4.024101 4.758746 5.659940 5.970188 5.402476 48 H 2.684891 3.231148 3.954690 4.246698 3.839864 31 32 33 34 35 31 C 0.000000 32 H 6.578177 0.000000 33 H 3.121429 4.164212 0.000000 34 H 4.459969 5.113842 4.963692 0.000000 35 H 2.871037 7.160413 4.805116 3.505631 0.000000 36 H 7.898105 8.727339 8.594109 5.278609 5.201453 37 H 9.201937 8.376792 9.340401 5.681348 6.823856 38 H 11.107639 9.193339 10.994648 7.073370 8.951592 39 H 9.531414 7.720028 9.641927 5.089991 8.106128 40 H 7.212866 6.741659 7.704364 2.849515 5.654845 41 H 3.365521 5.466147 4.181562 3.162896 4.547018 42 H 3.387830 8.153836 4.844507 6.939342 6.104798 43 H 2.135682 8.109529 4.145720 6.579642 4.614883 44 H 2.855079 5.150568 2.740957 3.667473 2.551454 45 H 4.137262 4.584110 3.819341 2.579444 3.010095 46 H 4.256074 7.607249 6.277764 2.722830 3.065542 47 H 4.427474 8.711883 6.842521 3.938523 2.502273 48 H 3.057388 8.032740 5.740635 3.791387 2.478092 36 37 38 39 40 36 H 0.000000 37 H 2.327980 0.000000 38 H 4.719769 2.454020 0.000000 39 H 6.298994 4.953506 4.299958 0.000000 40 H 4.762548 4.297709 4.953657 2.468692 0.000000 41 H 8.247442 8.843714 10.139818 7.429072 5.527805 42 H 11.131232 12.293679 13.977329 11.655464 9.565912 43 H 9.768164 11.228291 13.206228 11.629895 9.314868 44 H 6.027379 7.128825 9.108240 8.411661 6.209854 45 H 4.841499 5.559017 7.401710 6.790994 4.713141 46 H 5.846877 6.922785 8.496868 6.406818 4.076060 47 H 5.395484 6.994455 8.886040 7.543977 5.161262 48 H 6.724173 8.142130 9.954035 8.117416 5.736214 41 42 43 44 45 41 H 0.000000 42 H 4.286297 0.000000 43 H 4.950420 2.522717 0.000000 44 H 4.496586 6.037061 4.583286 0.000000 45 H 4.572831 7.225793 6.119653 1.767345 0.000000 46 H 3.554483 6.396041 6.048178 4.796705 4.449124 47 H 4.944586 6.880299 5.970084 4.903380 4.832259 48 H 3.611199 5.139745 4.522829 4.421950 4.749848 46 47 48 46 H 0.000000 47 H 1.771192 0.000000 48 H 1.771437 1.767689 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): 0.2264469 0.0706885 0.0648495 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 3101.2771182167 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 : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.04D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.36D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-104892.chk" B after Tr= -0.004208 0.000939 -0.001045 Rot= 1.000000 -0.000026 -0.000030 0.000100 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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 3301. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 1661 166. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3301. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2468 100. Error on total polarization charges = 0.01062 SCF Done: E(RB3LYP) = -1795.81342327 A.U. after 11 cycles NFock= 11 Conv=0.42D-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 0.000048009 0.000050346 0.000044714 2 9 -0.000003102 0.000011687 -0.000010311 3 9 -0.000036598 0.000015026 0.000024490 4 8 -0.000033490 -0.000017629 0.000055600 5 7 -0.000017963 -0.000042374 -0.000002561 6 7 0.000006976 0.000040768 -0.000068793 7 7 -0.000025967 -0.000053090 0.000024431 8 7 0.000057993 0.000004247 -0.000016656 9 7 0.000020214 0.000021890 0.000025895 10 6 0.000092818 0.000034596 0.000068830 11 6 -0.000014426 0.000052938 -0.000034600 12 6 -0.000008715 0.000069012 0.000025704 13 6 0.000037324 -0.000047052 0.000038869 14 6 -0.000028030 -0.000043063 -0.000002227 15 6 0.000013334 0.000009000 -0.000020491 16 6 -0.000049254 -0.000020827 -0.000013033 17 6 -0.000024751 -0.000048549 0.000015194 18 6 -0.000021784 0.000047010 -0.000012368 19 6 -0.000054365 -0.000031805 -0.000068286 20 6 -0.000023201 0.000020528 -0.000004648 21 6 -0.000008007 -0.000013656 0.000060325 22 6 -0.000058601 0.000036444 0.000025142 23 6 0.000034009 0.000010343 0.000007091 24 6 0.000021407 0.000000264 -0.000037839 25 6 0.000066910 -0.000024203 -0.000014253 26 6 0.000036308 0.000017610 -0.000010326 27 6 -0.000019780 0.000003048 0.000007655 28 6 0.000067562 -0.000022824 -0.000051901 29 6 -0.000044038 0.000020729 0.000034124 30 6 0.000008000 0.000006374 -0.000015210 31 6 -0.000004766 -0.000031676 -0.000035080 32 1 -0.000000893 -0.000000151 0.000005655 33 1 -0.000003339 -0.000014224 0.000014566 34 1 -0.000021581 0.000018344 -0.000058632 35 1 0.000008574 -0.000039596 0.000010539 36 1 -0.000012647 -0.000005701 -0.000001543 37 1 0.000005144 -0.000018139 0.000012335 38 1 -0.000017555 0.000005721 0.000004782 39 1 0.000006834 -0.000000663 -0.000017768 40 1 0.000008784 -0.000008885 0.000006143 41 1 -0.000005695 0.000001296 0.000000755 42 1 0.000003120 0.000001686 -0.000005808 43 1 0.000002552 -0.000000320 -0.000002046 44 1 0.000001905 -0.000035283 0.000023767 45 1 -0.000022319 0.000004930 -0.000020195 46 1 -0.000001837 -0.000000853 0.000004860 47 1 0.000013603 0.000015941 -0.000001811 48 1 0.000001322 0.000000789 -0.000015080 ------------------------------------------------------------------- Cartesian Forces: Max 0.000092818 RMS 0.000029872 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000075139 RMS 0.000020674 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= -1.73D-06 DEPred=-2.00D-06 R= 8.65D-01 TightC=F SS= 1.41D+00 RLast= 1.38D-02 DXNew= 5.1384D-01 4.1409D-02 Trust test= 8.65D-01 RLast= 1.38D-02 DXMaxT set to 3.06D-01 ITU= 1 1 1 1 -1 1 0 Eigenvalues --- 0.00231 0.00262 0.00439 0.00690 0.00851 Eigenvalues --- 0.00993 0.01045 0.01262 0.01512 0.01556 Eigenvalues --- 0.01666 0.01725 0.01761 0.01802 0.01899 Eigenvalues --- 0.02051 0.02056 0.02116 0.02123 0.02141 Eigenvalues --- 0.02155 0.02157 0.02158 0.02179 0.02188 Eigenvalues --- 0.02195 0.02199 0.02228 0.02235 0.02250 Eigenvalues --- 0.02268 0.02284 0.02315 0.02405 0.02420 Eigenvalues --- 0.02488 0.02789 0.02916 0.04289 0.04403 Eigenvalues --- 0.04995 0.05327 0.05413 0.05495 0.05567 Eigenvalues --- 0.05924 0.06789 0.07882 0.09714 0.12825 Eigenvalues --- 0.15627 0.15870 0.15997 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16004 0.16013 0.16077 0.16297 0.17837 Eigenvalues --- 0.18427 0.19136 0.20510 0.21998 0.22139 Eigenvalues --- 0.22317 0.22744 0.23089 0.23562 0.23663 Eigenvalues --- 0.23978 0.24096 0.24617 0.24895 0.24989 Eigenvalues --- 0.24999 0.25000 0.25026 0.25154 0.25337 Eigenvalues --- 0.25966 0.26887 0.28305 0.28569 0.29230 Eigenvalues --- 0.29341 0.31223 0.32363 0.34565 0.34665 Eigenvalues --- 0.34747 0.34766 0.34962 0.35079 0.35288 Eigenvalues --- 0.35582 0.35627 0.35646 0.35675 0.35719 Eigenvalues --- 0.35776 0.35839 0.36063 0.36136 0.36231 Eigenvalues --- 0.36528 0.37518 0.41053 0.41462 0.42102 Eigenvalues --- 0.42158 0.42800 0.43227 0.45166 0.45848 Eigenvalues --- 0.46161 0.46400 0.46505 0.46842 0.46961 Eigenvalues --- 0.47839 0.48187 0.48235 0.49136 0.50840 Eigenvalues --- 0.51040 0.51337 0.53097 0.53672 0.58701 Eigenvalues --- 0.62557 0.64282 1.30438 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 1 RFO step: Lambda=-8.83628880D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.32947 -0.21351 -0.03393 -0.01358 -0.01304 RFO-DIIS coefs: -0.04482 -0.01059 Iteration 1 RMS(Cart)= 0.00216672 RMS(Int)= 0.00000079 Iteration 2 RMS(Cart)= 0.00000202 RMS(Int)= 0.00000012 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31022 0.00000 -0.00017 0.00007 -0.00010 3.31012 R2 3.26194 -0.00002 0.00002 -0.00003 -0.00001 3.26193 R3 2.58648 0.00000 0.00003 0.00001 0.00003 2.58652 R4 2.56414 -0.00005 0.00007 -0.00020 -0.00013 2.56401 R5 2.67244 -0.00005 0.00002 -0.00019 -0.00017 2.67226 R6 1.84090 -0.00006 0.00004 -0.00016 -0.00011 1.84079 R7 2.56979 0.00003 -0.00003 0.00004 0.00001 2.56980 R8 2.55298 0.00001 -0.00003 0.00008 0.00005 2.55303 R9 2.74712 0.00005 -0.00005 0.00003 -0.00003 2.74710 R10 2.49725 0.00001 0.00003 0.00001 0.00004 2.49729 R11 2.57371 -0.00000 -0.00004 -0.00001 -0.00004 2.57367 R12 2.49740 0.00003 0.00001 -0.00001 0.00000 2.49740 R13 2.46030 0.00001 0.00005 -0.00000 0.00005 2.46034 R14 2.61541 0.00002 -0.00001 0.00004 0.00003 2.61543 R15 2.18474 0.00002 -0.00002 0.00000 -0.00002 2.18472 R16 2.03962 0.00000 0.00001 0.00001 0.00002 2.03964 R17 2.03857 -0.00001 0.00002 -0.00002 -0.00000 2.03857 R18 2.95269 0.00006 -0.00008 0.00022 0.00014 2.95284 R19 2.05922 -0.00003 0.00004 -0.00006 -0.00002 2.05920 R20 2.05726 -0.00002 0.00004 -0.00004 -0.00000 2.05726 R21 2.97822 0.00001 -0.00003 0.00008 0.00005 2.97827 R22 2.89653 0.00007 -0.00007 0.00022 0.00015 2.89668 R23 2.91454 -0.00000 0.00001 -0.00002 -0.00001 2.91453 R24 2.85453 0.00001 0.00002 0.00004 0.00007 2.85460 R25 2.06234 -0.00003 0.00004 -0.00007 -0.00004 2.06230 R26 2.06113 -0.00000 0.00000 -0.00001 -0.00001 2.06112 R27 2.06358 -0.00002 0.00002 -0.00005 -0.00003 2.06355 R28 2.06187 0.00001 -0.00001 0.00004 0.00004 2.06191 R29 2.59046 0.00001 0.00001 0.00001 0.00002 2.59048 R30 2.03715 0.00001 -0.00001 0.00002 0.00001 2.03716 R31 2.78461 0.00000 -0.00000 -0.00000 -0.00001 2.78460 R32 2.70159 -0.00004 0.00005 -0.00009 -0.00003 2.70156 R33 2.65339 0.00005 -0.00004 0.00009 0.00005 2.65345 R34 2.65165 0.00007 -0.00007 0.00013 0.00006 2.65172 R35 2.61943 -0.00005 0.00001 -0.00010 -0.00009 2.61934 R36 2.04668 -0.00001 0.00001 -0.00001 -0.00000 2.04668 R37 2.65188 0.00007 -0.00004 0.00013 0.00008 2.65196 R38 2.04612 0.00001 0.00000 0.00003 0.00003 2.04615 R39 2.64946 0.00003 -0.00004 0.00005 0.00001 2.64946 R40 2.62201 -0.00004 0.00003 -0.00008 -0.00005 2.62195 R41 2.04624 0.00001 -0.00000 0.00004 0.00003 2.04628 R42 2.04417 -0.00001 -0.00000 -0.00001 -0.00001 2.04416 R43 2.64302 -0.00000 -0.00001 -0.00001 -0.00001 2.64301 R44 2.63784 0.00003 0.00000 0.00006 0.00006 2.63790 R45 2.61657 0.00002 -0.00001 0.00007 0.00005 2.61662 R46 2.04159 -0.00000 -0.00000 -0.00001 -0.00001 2.04158 R47 2.61673 0.00002 -0.00004 0.00005 0.00001 2.61674 R48 2.63102 -0.00003 0.00006 -0.00008 -0.00002 2.63100 R49 2.04501 0.00001 -0.00002 0.00002 0.00000 2.04502 R50 2.61624 -0.00000 -0.00002 -0.00001 -0.00003 2.61621 R51 2.04578 -0.00000 0.00000 -0.00000 0.00000 2.04578 A1 1.55851 0.00003 0.00003 0.00008 0.00012 1.55862 A2 1.87906 -0.00004 0.00005 -0.00020 -0.00015 1.87891 A3 1.90619 -0.00004 0.00004 -0.00018 -0.00015 1.90604 A4 2.10997 0.00002 0.00015 0.00004 0.00018 2.11015 A5 2.26702 0.00002 -0.00018 0.00015 -0.00003 2.26699 A6 1.79291 0.00007 -0.00006 0.00032 0.00026 1.79317 A7 1.79220 0.00006 -0.00005 0.00027 0.00022 1.79242 A8 1.96834 -0.00002 0.00005 -0.00006 -0.00000 1.96834 A9 2.00498 -0.00008 0.00006 -0.00035 -0.00029 2.00469 A10 2.12479 0.00003 -0.00004 0.00016 0.00012 2.12491 A11 2.15339 0.00004 -0.00002 0.00019 0.00017 2.15356 A12 1.92849 -0.00001 0.00001 -0.00005 -0.00004 1.92845 A13 2.15002 -0.00001 0.00008 -0.00009 -0.00001 2.15001 A14 2.20464 0.00002 -0.00008 0.00014 0.00006 2.20470 A15 1.98702 0.00001 -0.00000 0.00006 0.00006 1.98708 A16 1.89695 0.00001 -0.00017 0.00024 0.00008 1.89703 A17 1.85006 0.00001 0.00003 0.00007 0.00010 1.85016 A18 1.92588 -0.00001 0.00001 -0.00008 -0.00007 1.92581 A19 1.90770 -0.00001 0.00003 -0.00008 -0.00005 1.90765 A20 1.89282 -0.00001 0.00010 -0.00022 -0.00012 1.89271 A21 1.91738 0.00000 -0.00004 0.00009 0.00004 1.91742 A22 1.92561 -0.00003 0.00025 -0.00039 -0.00014 1.92547 A23 1.86370 0.00002 -0.00012 0.00002 -0.00010 1.86360 A24 1.90150 0.00002 0.00003 0.00017 0.00020 1.90170 A25 1.92418 0.00000 -0.00002 0.00008 0.00006 1.92423 A26 1.93142 -0.00000 -0.00009 0.00003 -0.00007 1.93135 A27 1.95849 -0.00003 0.00008 -0.00023 -0.00015 1.95834 A28 1.93603 -0.00003 0.00025 -0.00012 0.00013 1.93617 A29 1.87842 0.00003 -0.00021 0.00020 -0.00001 1.87841 A30 1.91358 0.00005 -0.00012 0.00027 0.00014 1.91373 A31 1.89359 -0.00001 -0.00003 -0.00005 -0.00008 1.89351 A32 1.88131 -0.00001 0.00002 -0.00006 -0.00004 1.88127 A33 1.93337 -0.00000 -0.00004 -0.00005 -0.00009 1.93328 A34 1.92110 -0.00001 0.00005 -0.00005 0.00000 1.92110 A35 1.93270 0.00001 0.00002 0.00005 0.00007 1.93278 A36 1.89332 0.00000 -0.00002 0.00002 -0.00000 1.89332 A37 1.89485 0.00000 -0.00003 0.00002 -0.00001 1.89484 A38 1.88734 0.00000 0.00003 0.00001 0.00003 1.88737 A39 1.97895 -0.00001 -0.00002 -0.00004 -0.00006 1.97889 A40 2.13240 0.00003 0.00015 0.00006 0.00021 2.13261 A41 2.17162 -0.00003 -0.00014 0.00000 -0.00014 2.17149 A42 1.93093 -0.00003 0.00001 -0.00013 -0.00012 1.93080 A43 2.10312 0.00001 -0.00006 0.00006 -0.00001 2.10311 A44 2.24887 0.00002 0.00005 0.00010 0.00015 2.24902 A45 1.98798 0.00003 -0.00007 0.00013 0.00006 1.98804 A46 2.08966 -0.00002 0.00001 -0.00009 -0.00007 2.08959 A47 2.20542 -0.00001 0.00006 -0.00006 0.00000 2.20542 A48 2.11589 -0.00000 0.00003 -0.00001 0.00002 2.11591 A49 2.09745 -0.00001 0.00003 -0.00006 -0.00003 2.09742 A50 2.06984 0.00002 -0.00006 0.00006 0.00001 2.06985 A51 2.11122 -0.00001 0.00003 -0.00004 -0.00001 2.11121 A52 2.09798 0.00002 -0.00001 0.00011 0.00010 2.09808 A53 2.07384 -0.00001 -0.00002 -0.00007 -0.00009 2.07375 A54 2.09331 -0.00002 0.00005 -0.00005 0.00000 2.09331 A55 2.09897 -0.00001 0.00002 -0.00005 -0.00003 2.09894 A56 2.09087 0.00003 -0.00007 0.00010 0.00003 2.09090 A57 2.09652 -0.00001 0.00004 -0.00004 0.00000 2.09652 A58 2.09902 -0.00003 0.00006 -0.00007 -0.00001 2.09901 A59 2.08763 0.00004 -0.00010 0.00011 0.00001 2.08765 A60 2.09434 -0.00003 0.00007 -0.00008 -0.00001 2.09433 A61 2.09077 0.00003 -0.00007 0.00010 0.00003 2.09080 A62 2.09808 -0.00000 0.00000 -0.00002 -0.00002 2.09806 A63 2.10998 -0.00000 0.00001 -0.00001 -0.00000 2.10998 A64 2.08364 0.00001 -0.00001 0.00005 0.00003 2.08367 A65 2.08955 -0.00001 0.00000 -0.00003 -0.00003 2.08952 A66 2.09933 0.00001 -0.00002 0.00001 -0.00001 2.09932 A67 2.14933 0.00002 -0.00002 0.00007 0.00005 2.14938 A68 2.03446 -0.00003 0.00004 -0.00007 -0.00004 2.03442 A69 2.09366 0.00001 -0.00005 0.00007 0.00002 2.09368 A70 2.08905 -0.00001 0.00000 -0.00008 -0.00008 2.08897 A71 2.10047 -0.00000 0.00005 0.00001 0.00006 2.10053 A72 2.06713 0.00001 -0.00003 0.00007 0.00004 2.06716 A73 2.07146 0.00001 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-0.82919 D7 -2.92993 0.00002 0.00099 0.00006 0.00105 -2.92888 D8 -0.00280 0.00000 -0.00017 0.00012 -0.00005 -0.00284 D9 3.13882 0.00001 0.00025 0.00029 0.00054 3.13937 D10 0.00184 0.00000 0.00011 0.00003 0.00014 0.00198 D11 -3.13203 -0.00000 -0.00009 -0.00006 -0.00015 -3.13219 D12 -3.13978 -0.00001 -0.00037 -0.00015 -0.00052 -3.14030 D13 0.00953 -0.00001 -0.00057 -0.00024 -0.00082 0.00871 D14 -1.64954 0.00001 0.00021 0.00011 0.00032 -1.64922 D15 2.47953 -0.00000 0.00032 -0.00001 0.00031 2.47984 D16 0.44805 0.00000 0.00027 0.00009 0.00036 0.44840 D17 1.49209 0.00001 0.00073 0.00032 0.00105 1.49313 D18 -0.66203 0.00000 0.00085 0.00019 0.00104 -0.66099 D19 -2.69351 0.00001 0.00079 0.00030 0.00109 -2.69243 D20 0.00296 -0.00001 0.00019 -0.00025 -0.00006 0.00290 D21 3.13748 -0.00000 0.00004 -0.00004 0.00001 3.13748 D22 -0.00191 0.00001 -0.00012 0.00027 0.00014 -0.00177 D23 -3.13630 0.00000 0.00002 0.00005 0.00008 -3.13623 D24 -0.00003 -0.00001 0.00000 -0.00017 -0.00017 -0.00020 D25 3.13354 -0.00000 0.00022 -0.00008 0.00014 3.13368 D26 -0.00616 0.00003 -0.00049 0.00132 0.00083 -0.00533 D27 -3.12594 0.00001 0.00008 0.00020 0.00028 -3.12566 D28 0.01166 0.00000 0.00006 0.00011 0.00017 0.01183 D29 3.13748 -0.00001 0.00016 -0.00049 -0.00033 3.13715 D30 0.92303 0.00001 0.00008 0.00055 0.00063 0.92365 D31 3.03429 -0.00002 0.00037 0.00023 0.00060 3.03489 D32 -1.12624 -0.00001 0.00026 0.00042 0.00069 -1.12555 D33 3.06134 0.00003 -0.00013 0.00085 0.00072 3.06205 D34 -1.11059 0.00000 0.00016 0.00053 0.00069 -1.10990 D35 1.01207 0.00001 0.00005 0.00072 0.00077 1.01285 D36 -1.14179 0.00001 0.00002 0.00048 0.00050 -1.14129 D37 0.96947 -0.00002 0.00031 0.00016 0.00047 0.96994 D38 3.09213 -0.00001 0.00020 0.00035 0.00056 3.09269 D39 -1.07660 -0.00001 0.00017 0.00007 0.00024 -1.07636 D40 1.07041 0.00001 0.00025 0.00016 0.00042 1.07082 D41 3.12453 -0.00000 0.00030 0.00015 0.00044 3.12498 D42 3.10037 -0.00001 0.00006 0.00010 0.00015 3.10053 D43 -1.03580 0.00002 0.00014 0.00019 0.00033 -1.03548 D44 1.01832 0.00001 0.00018 0.00017 0.00035 1.01868 D45 0.98212 -0.00002 0.00012 -0.00013 -0.00001 0.98211 D46 3.12913 0.00001 0.00021 -0.00004 0.00017 3.12930 D47 -1.09993 -0.00001 0.00025 -0.00005 0.00019 -1.09974 D48 -0.01671 -0.00001 0.00019 -0.00009 0.00010 -0.01661 D49 3.13734 -0.00002 0.00031 -0.00057 -0.00026 3.13708 D50 2.06549 -0.00000 0.00005 0.00007 0.00012 2.06561 D51 -1.06364 -0.00001 0.00018 -0.00042 -0.00024 -1.06388 D52 -2.11289 0.00002 0.00002 0.00035 0.00037 -2.11253 D53 1.04116 0.00001 0.00014 -0.00013 0.00001 1.04117 D54 1.02740 -0.00001 -0.00012 0.00071 0.00059 1.02799 D55 3.12124 -0.00001 -0.00014 0.00067 0.00053 3.12177 D56 -1.07598 -0.00001 -0.00007 0.00069 0.00062 -1.07536 D57 -1.13221 0.00002 -0.00042 0.00084 0.00042 -1.13179 D58 0.96164 0.00001 -0.00044 0.00080 0.00036 0.96199 D59 3.04760 0.00001 -0.00036 0.00081 0.00045 3.04805 D60 3.10054 0.00000 -0.00035 0.00079 0.00043 3.10097 D61 -1.08881 0.00000 -0.00037 0.00075 0.00037 -1.08843 D62 0.99716 0.00000 -0.00030 0.00076 0.00046 0.99762 D63 2.32625 -0.00000 -0.00113 -0.00116 -0.00229 2.32396 D64 -0.83901 0.00002 -0.00175 0.00006 -0.00169 -0.84070 D65 -1.78423 -0.00002 -0.00094 -0.00135 -0.00229 -1.78652 D66 1.33371 -0.00000 -0.00156 -0.00014 -0.00169 1.33201 D67 0.27388 -0.00001 -0.00104 -0.00130 -0.00234 0.27155 D68 -2.89137 0.00000 -0.00165 -0.00008 -0.00174 -2.89311 D69 -0.01165 -0.00003 0.00040 -0.00149 -0.00109 -0.01274 D70 -3.13624 -0.00002 0.00029 -0.00083 -0.00054 -3.13678 D71 3.10470 -0.00000 0.00013 -0.00037 -0.00024 3.10446 D72 -0.01988 0.00001 0.00002 0.00028 0.00030 -0.01958 D73 2.85733 0.00002 0.00097 0.00159 0.00257 2.85990 D74 -0.28767 0.00002 0.00098 0.00147 0.00245 -0.28522 D75 -0.30217 0.00001 0.00109 0.00090 0.00199 -0.30017 D76 2.83601 0.00001 0.00110 0.00078 0.00188 2.83789 D77 3.12636 -0.00000 0.00005 -0.00006 -0.00001 3.12635 D78 -0.03390 0.00000 0.00004 0.00010 0.00013 -0.03377 D79 -0.01187 0.00000 0.00004 0.00006 0.00010 -0.01177 D80 3.11105 0.00001 0.00002 0.00022 0.00025 3.11130 D81 -3.12823 0.00000 -0.00004 0.00004 0.00001 -3.12823 D82 0.00644 -0.00000 -0.00003 0.00001 -0.00002 0.00642 D83 0.01004 -0.00000 -0.00003 -0.00008 -0.00011 0.00993 D84 -3.13848 -0.00000 -0.00002 -0.00011 -0.00013 -3.13861 D85 0.00565 -0.00000 -0.00003 -0.00004 -0.00007 0.00558 D86 3.13752 0.00000 -0.00003 0.00011 0.00008 3.13760 D87 -3.11753 -0.00001 -0.00001 -0.00021 -0.00021 -3.11774 D88 0.01434 -0.00000 -0.00001 -0.00006 -0.00006 0.01428 D89 3.14145 0.00000 -0.00001 0.00020 0.00019 -3.14155 D90 0.00261 0.00000 -0.00001 0.00004 0.00004 0.00264 D91 0.00953 0.00000 -0.00002 0.00005 0.00004 0.00957 D92 -3.12931 -0.00000 -0.00001 -0.00010 -0.00011 -3.12942 D93 3.13994 -0.00000 0.00003 -0.00022 -0.00019 3.13975 D94 -0.00004 -0.00000 -0.00001 -0.00010 -0.00011 -0.00015 D95 -0.00441 -0.00000 0.00002 -0.00006 -0.00004 -0.00445 D96 3.13880 0.00000 -0.00002 0.00005 0.00004 3.13884 D97 -0.00201 0.00000 -0.00001 0.00008 0.00008 -0.00194 D98 -3.13666 0.00000 -0.00001 0.00011 0.00010 -3.13656 D99 3.13795 -0.00000 0.00003 -0.00003 -0.00000 3.13795 D100 0.00331 -0.00000 0.00003 -0.00000 0.00002 0.00333 D101 -3.13194 -0.00000 0.00003 -0.00017 -0.00014 -3.13208 D102 0.00775 -0.00000 -0.00001 -0.00020 -0.00021 0.00754 D103 -0.00202 0.00001 -0.00009 0.00028 0.00020 -0.00182 D104 3.13768 0.00001 -0.00012 0.00025 0.00013 3.13780 D105 -0.00939 0.00001 -0.00011 0.00044 0.00033 -0.00906 D106 3.13205 0.00000 -0.00001 0.00006 0.00005 3.13210 D107 -3.13895 -0.00000 0.00001 -0.00003 -0.00002 -3.13897 D108 0.00249 -0.00001 0.00011 -0.00041 -0.00030 0.00219 D109 -3.14091 -0.00000 0.00003 -0.00006 -0.00003 -3.14094 D110 0.00069 -0.00000 0.00003 -0.00000 0.00003 0.00072 D111 0.00259 -0.00000 0.00006 -0.00003 0.00004 0.00263 D112 -3.13899 -0.00000 0.00007 0.00003 0.00010 -3.13890 D113 -3.14124 -0.00000 0.00002 -0.00012 -0.00011 -3.14135 D114 -0.00059 0.00000 0.00002 -0.00001 0.00000 -0.00058 D115 0.00035 -0.00000 0.00001 -0.00018 -0.00017 0.00018 D116 3.14100 -0.00000 0.00001 -0.00007 -0.00006 3.14095 D117 0.00004 0.00000 0.00001 0.00006 0.00007 0.00011 D118 -3.14080 0.00000 0.00002 0.00008 0.00010 -3.14070 D119 -3.14060 -0.00000 0.00001 -0.00005 -0.00004 -3.14064 D120 0.00174 -0.00000 0.00002 -0.00003 -0.00001 0.00173 D121 3.13992 -0.00000 0.00003 -0.00014 -0.00011 3.13981 D122 -0.00153 0.00000 -0.00007 0.00024 0.00017 -0.00136 D123 -0.00241 -0.00000 0.00001 -0.00016 -0.00014 -0.00255 D124 3.13933 0.00000 -0.00008 0.00022 0.00013 3.13946 Item Value Threshold Converged? Maximum Force 0.000075 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.010950 0.001800 NO RMS Displacement 0.002167 0.001200 NO Predicted change in Energy=-4.411609D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.939708 8.040598 6.734873 2 9 0 -2.015575 10.798923 2.735428 3 9 0 2.399961 9.326356 -0.080045 4 8 0 1.116236 8.457886 4.459693 5 7 0 1.105897 11.276216 5.078072 6 7 0 2.080529 11.092061 6.008370 7 7 0 2.663417 12.739225 4.572539 8 7 0 -0.475815 7.368036 6.510515 9 7 0 3.722666 4.065898 11.980796 10 6 0 2.987966 11.987775 5.661041 11 6 0 1.477146 12.264480 4.235025 12 6 0 -0.103957 10.470473 5.094729 13 6 0 -0.040537 9.216056 4.165183 14 6 0 -1.336151 8.347006 4.388810 15 6 0 -1.378547 7.114772 3.462254 16 6 0 -1.446935 7.903876 5.828686 17 6 0 -2.155929 7.320832 8.093984 18 6 0 -0.847517 7.035114 7.801457 19 6 0 2.956243 4.570020 11.277207 20 6 0 0.134181 6.412253 8.706805 21 6 0 -0.081411 6.365626 10.093516 22 6 0 0.837289 5.762446 10.938156 23 6 0 2.006069 5.193175 10.409676 24 6 0 2.236953 5.242293 9.027655 25 6 0 1.309982 5.846531 8.190568 26 6 0 0.074749 9.647573 2.698846 27 6 0 1.196467 9.289086 1.944275 28 6 0 1.298957 9.692054 0.623522 29 6 0 0.328025 10.450635 -0.008375 30 6 0 -0.794489 10.816706 0.729428 31 6 0 -0.895370 10.413339 2.049956 32 1 0 3.908197 12.107170 6.212287 33 1 0 0.864073 12.601516 3.413876 34 1 0 0.969896 8.016013 5.315387 35 1 0 -2.199077 8.977032 4.166524 36 1 0 -2.701386 7.135186 9.005103 37 1 0 -0.966330 6.818910 10.523012 38 1 0 0.661352 5.736227 12.006221 39 1 0 3.139048 4.806223 8.617027 40 1 0 1.490388 5.877780 7.124455 41 1 0 1.980162 8.699563 2.397542 42 1 0 0.446957 10.745514 -1.042788 43 1 0 -1.588518 11.408466 0.292026 44 1 0 -0.948284 11.102549 4.820870 45 1 0 -0.235544 10.147776 6.126097 46 1 0 -0.507978 6.478228 3.625179 47 1 0 -2.278112 6.528106 3.659836 48 1 0 -1.394993 7.419432 2.414664 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.945497 0.000000 3 F 8.752619 5.439881 0.000000 4 O 4.669182 4.273381 4.797021 0.000000 5 N 5.438854 3.931841 5.664161 2.885391 0.000000 6 N 5.919630 5.251300 6.347326 3.204238 1.359881 7 N 7.625471 5.388202 5.776125 4.553721 2.195867 8 N 2.563873 5.328520 7.452556 2.815718 4.452817 9 N 9.365104 12.796010 13.224442 9.091206 10.319097 10 C 7.202128 5.916756 6.355232 4.172137 2.094840 11 C 6.602955 4.073787 5.301320 3.830259 1.351006 12 C 4.078707 3.054253 5.861475 2.437755 1.453701 13 C 4.048481 2.906965 4.897975 1.414101 2.528228 14 C 2.858197 3.034335 5.906634 2.455916 3.875430 15 C 3.742246 3.808813 5.631706 3.003795 5.108908 16 C 1.751639 4.274680 7.192715 2.958194 4.295701 17 C 1.726139 6.389909 9.570424 5.020760 5.948134 18 C 2.554577 6.418354 8.826890 4.128922 5.405516 19 C 8.212183 11.682474 12.325557 8.060994 9.318054 20 C 3.998602 7.715028 9.530713 4.815289 6.145736 21 C 4.717614 8.805485 10.882301 6.127958 7.118867 22 C 6.092887 10.039406 11.685211 7.022371 8.050739 23 C 6.787688 10.319502 11.281515 6.844884 8.138778 24 C 6.315471 9.410221 9.982802 5.697572 7.299775 25 C 4.999284 8.083568 9.038821 4.558085 6.261850 26 C 5.287611 2.386713 3.637585 2.366566 3.062101 27 C 6.451085 3.636309 2.355347 2.650407 3.711815 28 C 7.618543 4.083066 1.356817 4.033952 4.731792 29 C 7.871325 3.625221 2.358401 4.955397 5.211392 30 C 6.955150 2.348490 3.616753 4.809343 4.767947 31 C 5.635394 1.368725 4.071565 3.698268 3.730832 32 H 7.981473 6.992219 7.042808 4.917713 3.135253 33 H 6.804392 3.464391 5.029225 4.281003 2.141132 34 H 4.159393 4.828438 5.733478 0.974105 3.271657 35 H 2.832288 2.324004 6.269492 3.368496 4.127956 36 H 2.455710 7.293979 10.647295 6.081491 6.860401 37 H 4.442605 8.808398 11.403684 6.617187 7.335467 38 H 6.787111 10.896992 12.727514 8.035200 8.881911 39 H 7.138275 9.852705 9.829390 5.891505 7.649753 40 H 4.945231 7.468131 8.038956 3.727988 5.786072 41 H 6.591798 4.526301 2.589892 2.248831 3.819518 42 H 8.903824 4.510192 2.599058 5.996538 6.179059 43 H 7.394493 2.554238 4.514597 5.778500 5.493960 44 H 4.123679 2.362280 6.195528 3.374454 2.077492 45 H 3.481855 3.884474 6.792408 2.731289 2.042351 46 H 4.245528 4.661857 5.504237 2.693238 5.266515 47 H 3.490157 4.377595 6.610695 3.985653 6.000622 48 H 4.629924 3.450938 4.925608 3.401001 5.312530 6 7 8 9 10 6 N 0.000000 7 N 2.261530 0.000000 8 N 4.544823 6.516150 0.000000 9 N 9.366614 11.455605 7.645609 0.000000 10 C 1.321508 1.361928 5.836213 10.160474 0.000000 11 C 2.209839 1.321567 5.741696 11.500264 2.095869 12 C 2.448079 3.616391 3.430429 10.152810 3.490402 13 C 3.378706 4.459824 3.017486 10.088093 4.369423 14 C 4.672474 5.943223 2.490019 10.077588 5.794115 15 C 5.853780 7.014605 3.189194 10.386701 6.902700 16 C 4.758131 6.469428 1.301956 8.905241 6.031143 17 C 6.043140 8.061369 2.309197 7.762718 7.359296 18 C 5.314832 7.435688 1.384027 6.868019 6.619756 19 C 8.429979 10.572334 6.506095 1.156106 9.304054 20 C 5.741989 7.969930 2.471701 5.394592 6.964713 21 C 6.610718 8.867809 3.741427 4.829241 7.789510 22 C 7.365680 9.619318 4.889393 3.505820 8.439673 23 C 7.360292 9.562801 5.108153 2.585706 8.347470 24 C 6.584857 8.731204 4.267773 3.508887 7.576255 25 C 5.733352 7.901339 2.885589 4.832963 6.850476 26 C 4.130696 4.446374 4.475291 11.428780 4.768436 27 C 4.533117 4.578556 5.228528 11.592891 4.930187 28 C 5.618493 5.171242 6.573246 12.904096 5.787892 29 C 6.299517 5.628186 7.255653 14.001024 6.448284 30 C 6.017373 5.515678 6.739128 13.877009 6.324491 31 C 4.998568 4.943494 5.417239 12.658509 5.531644 32 H 2.100570 2.153543 6.462808 9.898089 1.079329 33 H 3.238768 2.144552 6.226860 12.426602 3.152356 34 H 3.343023 5.072334 1.984511 8.222459 4.468443 35 H 5.116715 6.161396 3.324574 10.965816 6.180904 36 H 6.892314 8.934987 3.351172 7.716458 8.191404 37 H 6.922801 9.145126 4.079495 5.629466 8.123570 38 H 8.165369 10.407204 5.844547 3.487447 9.206318 39 H 6.887475 8.917210 4.905865 3.493370 7.767585 40 H 5.364946 7.414021 2.542388 5.643583 6.458821 41 H 4.332689 4.638568 4.972055 10.786377 4.741142 42 H 7.246204 6.357631 8.325337 14.998709 7.276074 43 H 6.799897 6.178403 7.498852 14.790177 7.078568 44 H 3.253303 3.973004 4.126102 11.072343 4.121114 45 H 2.503943 4.187258 2.816463 9.323849 3.740707 46 H 5.802364 7.082043 3.019595 9.671299 6.835311 47 H 6.733726 7.989352 3.475648 10.550365 7.845024 48 H 6.203402 7.030457 4.198038 11.355506 7.114708 11 12 13 14 15 11 C 0.000000 12 C 2.541148 0.000000 13 C 3.406043 1.562574 0.000000 14 C 4.825442 2.554552 1.576031 0.000000 15 C 5.938994 3.943385 2.588392 1.542304 0.000000 16 C 5.486789 2.988260 2.543031 1.510589 2.495468 17 C 7.247789 4.808987 4.847910 3.931080 4.701032 18 C 6.743127 4.436322 4.316273 3.688630 4.372301 19 C 10.534931 9.077622 9.008175 8.952111 9.291913 20 C 7.486583 5.438102 5.340240 4.954819 5.503379 21 C 8.458575 6.468242 6.578126 6.167975 6.798339 22 C 9.360439 7.562877 7.653180 7.368699 7.913774 23 C 9.402628 7.781436 7.704924 7.574161 7.963343 24 C 8.535673 6.948499 6.679924 6.627609 6.895774 25 C 7.540844 5.741453 5.420454 5.263816 5.585120 26 C 3.342868 2.539558 1.532855 2.556969 3.018268 27 C 3.765539 3.607233 2.543216 3.643819 3.696296 28 C 4.437576 4.750347 3.816305 4.788564 4.676518 29 C 4.755729 5.121393 4.367907 5.150726 5.107411 30 C 4.421039 4.433121 3.864575 4.447909 4.638295 31 C 3.718881 3.146465 2.576512 3.151866 3.620579 32 H 3.137566 4.474940 5.304873 6.705751 7.774084 33 H 1.078767 2.881613 3.583870 4.887979 5.927567 34 H 4.412930 2.688163 1.945263 2.507181 3.124343 35 H 4.932202 2.735225 2.171734 1.091323 2.153434 36 H 8.156189 5.758629 5.902115 4.964125 5.698551 37 H 8.669693 6.598777 6.857506 6.332478 7.078966 38 H 10.182096 8.412343 8.607191 8.296454 8.891622 39 H 8.808487 7.416697 7.026756 7.102280 7.232547 40 H 7.009915 5.268259 4.716472 4.644368 4.813798 41 H 4.042029 3.841157 2.733962 3.884248 3.863432 42 H 5.587831 6.168327 5.449757 6.199562 6.067137 43 H 5.067375 5.113678 4.712139 5.120534 5.341371 44 H 2.752454 1.089682 2.193806 2.816050 4.234776 45 H 3.315100 1.088655 2.179750 2.733547 4.195429 46 H 6.147628 4.273269 2.829454 2.182048 1.090698 47 H 6.880319 4.725265 3.533723 2.174188 1.091986 48 H 5.919239 4.261265 2.850742 2.181996 1.091116 16 17 18 19 20 16 C 0.000000 17 C 2.444216 0.000000 18 C 2.237382 1.370821 0.000000 19 C 7.758154 6.620739 5.711927 0.000000 20 C 3.606721 2.538832 1.473547 4.238493 0.000000 21 C 4.734939 3.035486 2.507721 3.721917 1.404144 22 C 5.992503 4.413303 3.781155 2.454954 2.428073 23 C 6.344810 5.216473 4.282347 1.429602 2.808895 24 C 5.557739 4.948685 3.772495 2.455568 2.427633 25 C 4.172739 3.767683 2.493780 3.723842 1.403228 26 C 3.892544 6.284677 5.806217 10.376553 6.823958 27 C 4.898471 7.275404 6.600367 10.605188 7.425391 28 C 6.150710 8.565439 7.949179 11.936618 8.800754 29 C 6.611183 9.034042 8.604718 12.994365 9.607313 30 C 5.908696 8.265067 8.019779 12.819701 9.159704 31 C 4.569510 6.905280 6.670417 11.581082 7.834686 32 H 6.818523 7.951316 7.132182 9.130622 7.273094 33 H 5.765404 7.675249 7.291450 11.433026 8.176479 34 H 2.473281 4.239653 3.231980 7.166850 3.843459 35 H 2.116639 4.262605 4.337107 9.826540 5.712821 36 H 3.500594 1.078019 2.212602 6.614476 2.941437 37 H 4.841987 2.750863 2.732713 4.583982 2.162198 38 H 6.877901 5.074805 4.652293 2.675448 3.408969 39 H 6.196898 5.885034 4.639592 2.676896 3.408317 40 H 3.796308 4.039557 2.695098 4.593944 2.151463 41 H 4.914352 7.173396 6.322061 9.841459 6.960333 42 H 7.673257 10.098716 9.677985 14.007695 10.673778 43 H 6.554143 8.826169 8.721631 13.714715 9.936717 44 H 3.390554 5.145199 5.043618 9.980159 6.186364 45 H 2.567295 3.943611 3.587479 8.236067 4.555314 46 H 2.787392 4.836936 4.226903 8.613688 5.122464 47 H 2.699539 4.506109 4.410974 9.447588 5.595040 48 H 3.448613 5.730918 5.428165 10.276044 6.553153 21 22 23 24 25 21 C 0.000000 22 C 1.386092 0.000000 23 C 2.414989 1.403356 0.000000 24 C 2.787964 2.424795 1.402035 0.000000 25 C 2.413844 2.789220 2.415751 1.387477 0.000000 26 C 8.091768 9.141221 9.112001 8.008461 6.792108 27 C 8.751555 9.667269 9.439013 8.223954 7.133039 28 C 10.131699 11.047472 10.793922 9.555610 8.488131 29 C 10.904272 11.919103 11.789509 10.602862 9.454347 30 C 10.392629 11.507666 11.540123 10.446257 9.208694 31 C 9.041314 10.180030 10.273918 9.232521 7.964071 32 H 7.996638 8.486449 8.309000 7.605648 7.061155 33 H 9.186830 10.168008 10.253238 9.357215 8.285255 34 H 5.163287 6.059016 5.915560 4.804153 3.617869 35 H 6.814190 8.087526 8.424831 7.566851 6.189221 36 H 2.939581 4.259499 5.282459 5.288737 4.291290 37 H 1.083059 2.131080 3.389840 3.870766 3.401090 38 H 2.146225 1.082776 2.156879 3.405634 3.871963 39 H 3.870802 3.405892 2.155682 1.082843 2.146996 40 H 3.394682 3.870938 3.395186 2.140882 1.081721 41 H 8.302130 9.103565 8.745840 7.481782 6.492156 42 H 11.978307 12.981769 12.822567 11.614790 10.488074 43 H 11.125233 12.292362 12.406359 11.356370 10.085801 44 H 7.140778 8.314215 8.653535 7.885771 6.639304 45 H 5.483505 6.598333 6.922568 6.212571 5.015117 46 H 6.483365 7.470055 7.348551 6.184572 4.954472 47 H 6.800304 7.953987 8.105344 7.131102 5.819493 48 H 7.861347 8.965412 8.969040 7.852555 6.569016 26 27 28 29 30 26 C 0.000000 27 C 1.398621 0.000000 28 C 2.409903 1.384658 0.000000 29 C 2.835155 2.432330 1.384719 0.000000 30 C 2.449705 2.788078 2.378776 1.392265 0.000000 31 C 1.395917 2.377160 2.714780 2.394747 1.384441 32 H 5.752322 5.788869 6.623837 7.366029 7.337731 33 H 3.140076 3.639011 4.054647 4.077430 3.625277 34 H 3.210851 3.610602 4.993095 5.889128 5.655790 35 H 2.788188 4.070072 5.029947 5.097798 4.143778 36 H 7.334023 8.347924 9.632820 10.070369 9.256168 37 H 8.384674 9.185542 10.553975 11.214941 10.579517 38 H 10.112861 10.684190 12.067351 12.910743 12.453787 39 H 8.237322 8.270145 9.547430 10.684512 10.668310 40 H 5.983426 6.209482 7.539726 8.552155 8.397025 41 H 2.149444 1.080355 2.143882 3.403564 3.868280 42 H 3.917120 3.406683 2.147618 1.082177 2.164949 43 H 3.414671 3.870121 3.375421 2.163520 1.082581 44 H 2.768851 4.020373 4.965614 5.037416 4.104297 45 H 3.477432 4.502847 5.730681 6.167745 5.466619 46 H 3.352971 3.692085 4.754329 5.448085 5.223969 47 H 4.023746 4.758031 5.659081 5.969419 5.401899 48 H 2.684309 3.229944 3.953526 4.245952 3.839544 31 32 33 34 35 31 C 0.000000 32 H 6.577866 0.000000 33 H 3.121544 4.164394 0.000000 34 H 4.459756 5.116210 4.965257 0.000000 35 H 2.870974 7.161124 4.804815 3.505115 0.000000 36 H 7.898231 8.729663 8.593898 5.279031 5.201591 37 H 9.204218 8.385049 9.344984 5.683430 6.825107 38 H 11.109724 9.203292 11.000076 7.075301 8.952414 39 H 9.531143 7.725165 9.644422 5.090069 8.105443 40 H 7.212051 6.744119 7.705147 2.848803 5.653925 41 H 3.365491 5.466386 4.183757 3.162546 4.546684 42 H 3.387808 8.152938 4.845676 6.939022 6.104585 43 H 2.135661 8.108733 4.145421 6.579390 4.614801 44 H 2.855832 5.150797 2.740651 3.667515 2.551563 45 H 4.137731 4.584456 3.819181 2.579680 3.010984 46 H 4.256348 7.607937 6.278680 2.721341 3.065435 47 H 4.427045 8.712714 6.842524 3.937547 2.502043 48 H 3.057142 8.032475 5.740714 3.789830 2.478243 36 37 38 39 40 36 H 0.000000 37 H 2.326907 0.000000 38 H 4.719301 2.453866 0.000000 39 H 6.299630 4.953566 4.300061 0.000000 40 H 4.763284 4.297834 4.953683 2.468620 0.000000 41 H 8.247668 8.845447 10.141367 7.428533 5.526848 42 H 11.131336 12.295663 13.979111 11.654808 9.564906 43 H 9.768168 11.230504 13.208277 11.629494 9.313981 44 H 6.026703 7.131923 9.111400 8.411945 6.209013 45 H 4.841978 5.563116 7.405542 6.791524 4.712582 46 H 5.846898 6.921434 8.494690 6.404291 4.074179 47 H 5.396257 6.993463 8.884237 7.542165 5.160243 48 H 6.724682 8.141848 9.952874 8.115153 5.734479 41 42 43 44 45 41 H 0.000000 42 H 4.286315 0.000000 43 H 4.950438 2.522775 0.000000 44 H 4.496961 6.037934 4.584093 0.000000 45 H 4.572613 7.226064 6.120152 1.767260 0.000000 46 H 3.554190 6.396213 6.048531 4.796655 4.449089 47 H 4.943836 6.879477 5.969556 4.903262 4.832861 48 H 3.609807 5.139025 4.522769 4.422073 4.750044 46 47 48 46 H 0.000000 47 H 1.771176 0.000000 48 H 1.771442 1.767714 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): 0.2264534 0.0706567 0.0648411 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 3101.1398973999 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 : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.04D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.36D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-104892.chk" B after Tr= -0.004729 0.000297 0.000421 Rot= 1.000000 0.000010 -0.000055 0.000111 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= 40959075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 367. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2845 2430. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2808. Iteration 1 A^-1*A deviation from orthogonality is 1.68D-15 for 2979 2771. Error on total polarization charges = 0.01062 SCF Done: E(RB3LYP) = -1795.81342355 A.U. after 11 cycles NFock= 11 Conv=0.25D-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 -0.000025879 -0.000039711 -0.000002854 2 9 0.000004330 -0.000002299 -0.000000771 3 9 0.000001893 0.000000896 0.000004738 4 8 -0.000000083 -0.000029316 0.000078262 5 7 0.000061111 0.000026840 0.000007694 6 7 -0.000003553 -0.000026813 0.000021227 7 7 -0.000006664 0.000026467 -0.000023917 8 7 0.000038822 -0.000007736 -0.000030369 9 7 0.000028232 -0.000068103 -0.000008036 10 6 -0.000044584 -0.000016838 -0.000001134 11 6 0.000022107 0.000023583 -0.000021989 12 6 -0.000018580 0.000002193 0.000014265 13 6 0.000016839 -0.000003303 -0.000011575 14 6 -0.000059104 0.000004303 -0.000007373 15 6 0.000023282 -0.000001669 -0.000003219 16 6 0.000015597 0.000040504 0.000014062 17 6 0.000007758 0.000050846 0.000004826 18 6 -0.000011933 -0.000023280 -0.000030918 19 6 -0.000053079 0.000133202 0.000025295 20 6 -0.000016451 0.000002170 -0.000011361 21 6 -0.000008001 0.000004589 0.000028733 22 6 -0.000020715 -0.000000295 0.000045410 23 6 0.000019265 -0.000053079 -0.000040909 24 6 0.000024070 -0.000015042 -0.000019028 25 6 0.000039293 -0.000000857 -0.000012971 26 6 -0.000012357 0.000020783 -0.000012062 27 6 -0.000016109 0.000016967 0.000001515 28 6 0.000030865 -0.000006332 -0.000009339 29 6 -0.000039400 0.000007451 0.000019749 30 6 0.000008377 0.000001669 -0.000017343 31 6 0.000007976 -0.000011896 0.000002523 32 1 -0.000010465 -0.000002883 -0.000001678 33 1 -0.000000834 -0.000005041 0.000017031 34 1 0.000007120 -0.000007613 -0.000013901 35 1 -0.000001378 -0.000024599 0.000010950 36 1 -0.000003239 0.000010479 -0.000001419 37 1 0.000007629 -0.000013870 0.000004436 38 1 -0.000010506 0.000001764 -0.000003962 39 1 -0.000002666 0.000001441 -0.000009635 40 1 0.000003006 -0.000002877 0.000007211 41 1 0.000001705 -0.000002507 -0.000006541 42 1 0.000000106 0.000004185 -0.000005237 43 1 0.000006003 -0.000000094 -0.000002956 44 1 0.000005924 -0.000017366 0.000012736 45 1 -0.000014951 -0.000002865 -0.000014002 46 1 -0.000004214 -0.000008081 -0.000002656 47 1 0.000005691 0.000011330 0.000001630 48 1 -0.000002257 0.000002702 0.000004865 ------------------------------------------------------------------- Cartesian Forces: Max 0.000133202 RMS 0.000023687 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000083240 RMS 0.000016453 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= -2.72D-07 DEPred=-4.41D-07 R= 6.15D-01 Trust test= 6.15D-01 RLast= 8.58D-03 DXMaxT set to 3.06D-01 ITU= 0 1 1 1 1 -1 1 0 Eigenvalues --- 0.00225 0.00238 0.00286 0.00690 0.00852 Eigenvalues --- 0.00971 0.01022 0.01262 0.01519 0.01552 Eigenvalues --- 0.01673 0.01735 0.01760 0.01903 0.02044 Eigenvalues --- 0.02050 0.02065 0.02117 0.02122 0.02143 Eigenvalues --- 0.02155 0.02157 0.02160 0.02188 0.02192 Eigenvalues --- 0.02195 0.02210 0.02228 0.02235 0.02256 Eigenvalues --- 0.02268 0.02284 0.02326 0.02413 0.02482 Eigenvalues --- 0.02534 0.02884 0.04163 0.04300 0.04671 Eigenvalues --- 0.05036 0.05396 0.05494 0.05562 0.05670 Eigenvalues --- 0.05964 0.06974 0.07852 0.09691 0.12842 Eigenvalues --- 0.15573 0.15854 0.15998 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16012 0.16033 0.16108 0.16305 0.17681 Eigenvalues --- 0.18410 0.19299 0.20837 0.21998 0.22132 Eigenvalues --- 0.22327 0.22853 0.23106 0.23582 0.23667 Eigenvalues --- 0.24073 0.24259 0.24672 0.24833 0.24991 Eigenvalues --- 0.24999 0.25009 0.25077 0.25220 0.25484 Eigenvalues --- 0.25962 0.26805 0.28304 0.28646 0.29290 Eigenvalues --- 0.29833 0.31964 0.32328 0.34566 0.34676 Eigenvalues --- 0.34750 0.34778 0.35010 0.35084 0.35425 Eigenvalues --- 0.35592 0.35614 0.35646 0.35676 0.35722 Eigenvalues --- 0.35786 0.35932 0.36122 0.36236 0.36380 Eigenvalues --- 0.36881 0.37897 0.41174 0.41540 0.41928 Eigenvalues --- 0.42158 0.42831 0.43395 0.45167 0.45975 Eigenvalues --- 0.46004 0.46399 0.46596 0.46838 0.46927 Eigenvalues --- 0.47824 0.48091 0.48235 0.49336 0.50825 Eigenvalues --- 0.51181 0.51347 0.53162 0.53692 0.58799 Eigenvalues --- 0.63233 0.64334 1.30813 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 1 RFO step: Lambda=-6.89361547D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.15343 0.21406 -0.21640 -0.07343 -0.01559 RFO-DIIS coefs: -0.00694 -0.03820 -0.01692 Iteration 1 RMS(Cart)= 0.00129326 RMS(Int)= 0.00000077 Iteration 2 RMS(Cart)= 0.00000112 RMS(Int)= 0.00000012 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31012 0.00000 -0.00019 0.00008 -0.00011 3.31000 R2 3.26193 -0.00001 0.00002 -0.00004 -0.00002 3.26191 R3 2.58652 -0.00000 0.00004 -0.00001 0.00003 2.58654 R4 2.56401 -0.00000 0.00004 -0.00010 -0.00006 2.56396 R5 2.67226 0.00004 -0.00002 -0.00003 -0.00004 2.67222 R6 1.84079 -0.00001 0.00001 -0.00008 -0.00006 1.84073 R7 2.56980 -0.00002 -0.00002 -0.00001 -0.00004 2.56977 R8 2.55303 0.00002 -0.00002 0.00007 0.00005 2.55308 R9 2.74710 0.00003 -0.00008 0.00008 0.00000 2.74710 R10 2.49729 -0.00001 0.00004 -0.00002 0.00002 2.49731 R11 2.57367 0.00002 -0.00005 0.00003 -0.00002 2.57365 R12 2.49740 -0.00003 0.00002 -0.00004 -0.00003 2.49737 R13 2.46034 0.00000 0.00005 -0.00001 0.00004 2.46038 R14 2.61543 -0.00000 -0.00002 0.00002 0.00000 2.61543 R15 2.18472 0.00004 -0.00003 0.00003 -0.00000 2.18472 R16 2.03964 -0.00001 0.00001 -0.00002 -0.00000 2.03963 R17 2.03857 -0.00001 0.00003 -0.00004 -0.00001 2.03856 R18 2.95284 0.00000 -0.00007 0.00011 0.00005 2.95289 R19 2.05920 -0.00002 0.00004 -0.00006 -0.00002 2.05918 R20 2.05726 -0.00001 0.00005 -0.00005 0.00000 2.05726 R21 2.97827 -0.00000 -0.00007 0.00007 -0.00000 2.97827 R22 2.89668 0.00003 -0.00004 0.00016 0.00012 2.89679 R23 2.91453 -0.00001 0.00001 -0.00002 -0.00001 2.91452 R24 2.85460 -0.00004 0.00001 -0.00006 -0.00004 2.85456 R25 2.06230 -0.00001 0.00004 -0.00007 -0.00003 2.06227 R26 2.06112 -0.00000 0.00000 -0.00001 -0.00000 2.06112 R27 2.06355 -0.00001 0.00002 -0.00004 -0.00002 2.06353 R28 2.06191 -0.00000 -0.00000 0.00001 0.00001 2.06192 R29 2.59048 0.00002 0.00002 0.00002 0.00004 2.59051 R30 2.03716 -0.00000 -0.00001 0.00001 -0.00000 2.03716 R31 2.78460 0.00001 -0.00001 0.00002 0.00002 2.78462 R32 2.70156 -0.00003 0.00006 -0.00010 -0.00004 2.70152 R33 2.65345 0.00004 -0.00003 0.00009 0.00006 2.65351 R34 2.65172 0.00004 -0.00007 0.00012 0.00005 2.65177 R35 2.61934 -0.00001 -0.00001 -0.00005 -0.00006 2.61927 R36 2.04668 -0.00001 0.00001 -0.00002 -0.00001 2.04667 R37 2.65196 0.00003 -0.00004 0.00010 0.00006 2.65202 R38 2.04615 -0.00000 0.00001 0.00001 0.00001 2.04616 R39 2.64946 0.00002 -0.00005 0.00006 0.00001 2.64947 R40 2.62195 -0.00001 0.00002 -0.00005 -0.00002 2.62193 R41 2.04628 0.00000 0.00000 0.00002 0.00002 2.04630 R42 2.04416 -0.00001 -0.00000 -0.00002 -0.00002 2.04414 R43 2.64301 0.00000 -0.00001 -0.00000 -0.00001 2.64300 R44 2.63790 -0.00001 0.00001 0.00001 0.00003 2.63793 R45 2.61662 0.00001 -0.00000 0.00004 0.00003 2.61666 R46 2.04158 -0.00000 -0.00001 -0.00000 -0.00001 2.04157 R47 2.61674 0.00002 -0.00005 0.00005 0.00001 2.61674 R48 2.63100 -0.00003 0.00006 -0.00008 -0.00002 2.63098 R49 2.04502 0.00001 -0.00002 0.00002 0.00001 2.04502 R50 2.61621 0.00001 -0.00003 0.00001 -0.00002 2.61620 R51 2.04578 -0.00000 0.00001 -0.00001 -0.00000 2.04578 A1 1.55862 -0.00002 0.00004 -0.00002 0.00003 1.55865 A2 1.87891 0.00002 0.00006 -0.00003 0.00003 1.87895 A3 1.90604 0.00002 -0.00001 -0.00000 -0.00001 1.90603 A4 2.11015 -0.00003 0.00020 -0.00011 0.00009 2.11025 A5 2.26699 0.00000 -0.00019 0.00011 -0.00008 2.26690 A6 1.79317 -0.00003 0.00002 0.00001 0.00003 1.79320 A7 1.79242 -0.00003 0.00002 0.00002 0.00004 1.79246 A8 1.96834 -0.00003 0.00004 -0.00009 -0.00005 1.96829 A9 2.00469 0.00004 -0.00003 -0.00001 -0.00004 2.00465 A10 2.12491 -0.00002 0.00000 -0.00001 -0.00001 2.12490 A11 2.15356 -0.00001 0.00003 0.00002 0.00005 2.15361 A12 1.92845 -0.00000 -0.00000 -0.00002 -0.00002 1.92842 A13 2.15001 -0.00001 0.00008 -0.00007 0.00000 2.15001 A14 2.20470 0.00001 -0.00007 0.00009 0.00002 2.20472 A15 1.98708 0.00001 -0.00002 0.00009 0.00006 1.98715 A16 1.89703 0.00000 -0.00017 0.00020 0.00003 1.89706 A17 1.85016 0.00001 0.00007 0.00003 0.00011 1.85027 A18 1.92581 0.00000 -0.00001 -0.00002 -0.00003 1.92578 A19 1.90765 -0.00001 0.00005 -0.00014 -0.00009 1.90756 A20 1.89271 -0.00000 0.00010 -0.00018 -0.00008 1.89262 A21 1.91742 -0.00001 -0.00004 -0.00002 -0.00006 1.91735 A22 1.92547 -0.00002 0.00019 -0.00031 -0.00013 1.92534 A23 1.86360 0.00003 -0.00010 0.00022 0.00012 1.86372 A24 1.90170 0.00000 0.00005 -0.00001 0.00004 1.90174 A25 1.92423 -0.00001 -0.00000 0.00004 0.00004 1.92428 A26 1.93135 0.00000 -0.00010 0.00008 -0.00001 1.93134 A27 1.95834 0.00001 0.00005 -0.00011 -0.00006 1.95828 A28 1.93617 -0.00007 0.00022 -0.00039 -0.00017 1.93599 A29 1.87841 0.00003 -0.00020 0.00034 0.00014 1.87855 A30 1.91373 0.00004 -0.00011 0.00018 0.00006 1.91379 A31 1.89351 -0.00002 -0.00001 0.00002 0.00000 1.89351 A32 1.88127 0.00001 0.00006 -0.00002 0.00004 1.88131 A33 1.93328 0.00002 -0.00006 0.00007 0.00000 1.93329 A34 1.92110 -0.00002 0.00006 -0.00010 -0.00004 1.92105 A35 1.93278 -0.00001 0.00004 -0.00001 0.00003 1.93280 A36 1.89332 -0.00000 -0.00003 0.00001 -0.00001 1.89330 A37 1.89484 -0.00000 -0.00004 0.00005 0.00001 1.89485 A38 1.88737 0.00001 0.00004 -0.00002 0.00002 1.88739 A39 1.97889 0.00003 -0.00002 0.00005 0.00004 1.97892 A40 2.13261 0.00001 0.00021 0.00000 0.00021 2.13282 A41 2.17149 -0.00005 -0.00020 -0.00005 -0.00024 2.17124 A42 1.93080 0.00001 -0.00001 -0.00002 -0.00003 1.93077 A43 2.10311 -0.00001 -0.00007 -0.00001 -0.00008 2.10303 A44 2.24902 0.00000 0.00008 0.00003 0.00011 2.24912 A45 1.98804 0.00001 -0.00005 0.00008 0.00002 1.98807 A46 2.08959 0.00000 -0.00001 -0.00003 -0.00004 2.08955 A47 2.20542 -0.00001 0.00007 -0.00005 0.00002 2.20544 A48 2.11591 -0.00001 0.00004 -0.00002 0.00001 2.11593 A49 2.09742 0.00000 0.00002 -0.00002 0.00000 2.09742 A50 2.06985 0.00000 -0.00006 0.00005 -0.00002 2.06983 A51 2.11121 0.00000 0.00003 -0.00002 0.00001 2.11122 A52 2.09808 0.00001 0.00000 0.00008 0.00009 2.09817 A53 2.07375 -0.00001 -0.00004 -0.00006 -0.00010 2.07366 A54 2.09331 -0.00002 0.00005 -0.00007 -0.00002 2.09329 A55 2.09894 -0.00000 0.00002 -0.00004 -0.00002 2.09892 A56 2.09090 0.00002 -0.00008 0.00011 0.00004 2.09094 A57 2.09652 -0.00003 0.00005 -0.00009 -0.00005 2.09648 A58 2.09901 0.00000 0.00006 -0.00004 0.00003 2.09903 A59 2.08765 0.00003 -0.00011 0.00013 0.00002 2.08767 A60 2.09433 -0.00002 0.00007 -0.00009 -0.00001 2.09431 A61 2.09080 0.00002 -0.00007 0.00011 0.00004 2.09084 A62 2.09806 -0.00000 -0.00000 -0.00003 -0.00003 2.09803 A63 2.10998 0.00000 0.00001 -0.00000 0.00001 2.10998 A64 2.08367 0.00000 -0.00001 0.00004 0.00002 2.08369 A65 2.08952 -0.00000 0.00001 -0.00003 -0.00003 2.08949 A66 2.09932 0.00002 -0.00001 0.00004 0.00004 2.09936 A67 2.14938 -0.00001 -0.00002 0.00002 -0.00001 2.14938 A68 2.03442 -0.00001 0.00003 -0.00006 -0.00003 2.03439 A69 2.09368 0.00001 -0.00005 0.00007 0.00001 2.09369 A70 2.08897 0.00000 -0.00001 -0.00002 -0.00003 2.08894 A71 2.10053 -0.00001 0.00007 -0.00004 0.00002 2.10055 A72 2.06716 0.00000 -0.00002 0.00003 0.00001 2.06718 A73 2.07145 0.00001 -0.00004 0.00005 0.00000 2.07145 A74 2.14457 -0.00001 0.00006 -0.00008 -0.00002 2.14455 A75 2.05730 0.00000 -0.00003 0.00005 0.00002 2.05732 A76 2.10413 -0.00000 0.00001 -0.00004 -0.00003 2.10410 A77 2.12175 -0.00000 0.00002 -0.00001 0.00001 2.12177 A78 2.08014 -0.00000 -0.00001 -0.00001 -0.00002 2.08012 A79 2.11878 -0.00001 0.00003 -0.00001 0.00002 2.11879 A80 2.08426 0.00001 -0.00002 0.00003 0.00000 2.08427 A81 2.08348 -0.00001 -0.00002 0.00002 -0.00001 2.08348 A82 2.04345 -0.00000 0.00003 -0.00006 -0.00003 2.04342 A83 2.15625 0.00001 -0.00000 0.00004 0.00004 2.15629 A84 3.13927 0.00008 -0.00006 0.00217 0.00210 3.14137 A85 3.14255 0.00008 0.00021 0.00153 0.00174 3.14429 D1 -0.00157 0.00002 0.00044 -0.00025 0.00019 -0.00137 D2 3.11930 0.00002 0.00006 0.00031 0.00037 3.11967 D3 0.00798 -0.00002 -0.00040 0.00012 -0.00027 0.00771 D4 -3.11156 -0.00001 -0.00024 0.00004 -0.00020 -3.11177 D5 1.26767 -0.00000 0.00131 -0.00023 0.00108 1.26875 D6 -0.82919 0.00002 0.00115 0.00000 0.00115 -0.82804 D7 -2.92888 0.00000 0.00122 -0.00006 0.00117 -2.92772 D8 -0.00284 0.00000 -0.00019 0.00016 -0.00003 -0.00287 D9 3.13937 0.00000 0.00035 0.00018 0.00053 3.13990 D10 0.00198 -0.00000 0.00014 -0.00009 0.00005 0.00203 D11 -3.13219 0.00000 -0.00016 0.00010 -0.00006 -3.13224 D12 -3.14030 -0.00000 -0.00046 -0.00012 -0.00057 -3.14088 D13 0.00871 0.00000 -0.00076 0.00008 -0.00068 0.00803 D14 -1.64922 0.00001 0.00024 0.00020 0.00044 -1.64878 D15 2.47984 -0.00000 0.00040 0.00000 0.00040 2.48024 D16 0.44840 -0.00000 0.00034 0.00009 0.00043 0.44883 D17 1.49313 0.00001 0.00090 0.00022 0.00112 1.49426 D18 -0.66099 0.00000 0.00106 0.00003 0.00109 -0.65990 D19 -2.69243 0.00000 0.00100 0.00012 0.00112 -2.69131 D20 0.00290 -0.00000 0.00018 -0.00018 -0.00000 0.00290 D21 3.13748 0.00000 0.00004 -0.00002 0.00003 3.13751 D22 -0.00177 -0.00000 -0.00010 0.00013 0.00003 -0.00174 D23 -3.13623 -0.00000 0.00004 -0.00004 0.00000 -3.13623 D24 -0.00020 0.00000 -0.00003 -0.00001 -0.00005 -0.00024 D25 3.13368 -0.00000 0.00029 -0.00022 0.00007 3.13375 D26 -0.00533 -0.00001 -0.00036 0.00030 -0.00006 -0.00539 D27 -3.12566 -0.00001 0.00002 -0.00027 -0.00025 -3.12591 D28 0.01183 -0.00001 0.00005 -0.00021 -0.00016 0.01167 D29 3.13715 0.00000 0.00010 -0.00012 -0.00002 3.13713 D30 0.92365 0.00002 0.00042 -0.00013 0.00029 0.92395 D31 3.03489 -0.00001 0.00066 -0.00054 0.00012 3.03501 D32 -1.12555 -0.00001 0.00057 -0.00041 0.00016 -1.12540 D33 3.06205 0.00003 0.00018 0.00019 0.00036 3.06242 D34 -1.10990 -0.00000 0.00041 -0.00022 0.00019 -1.10970 D35 1.01285 -0.00000 0.00032 -0.00009 0.00023 1.01307 D36 -1.14129 0.00001 0.00032 -0.00013 0.00019 -1.14111 D37 0.96994 -0.00002 0.00055 -0.00054 0.00001 0.96996 D38 3.09269 -0.00002 0.00046 -0.00041 0.00005 3.09274 D39 -1.07636 -0.00002 0.00025 -0.00005 0.00019 -1.07617 D40 1.07082 -0.00001 0.00029 -0.00020 0.00010 1.07092 D41 3.12498 -0.00002 0.00037 -0.00023 0.00014 3.12511 D42 3.10053 0.00000 0.00015 0.00018 0.00033 3.10085 D43 -1.03548 0.00001 0.00020 0.00003 0.00023 -1.03524 D44 1.01868 -0.00000 0.00027 0.00000 0.00027 1.01894 D45 0.98211 0.00001 0.00018 0.00007 0.00026 0.98237 D46 3.12930 0.00002 0.00023 -0.00007 0.00016 3.12946 D47 -1.09974 0.00000 0.00030 -0.00010 0.00020 -1.09954 D48 -0.01661 -0.00001 -0.00005 -0.00002 -0.00007 -0.01669 D49 3.13708 -0.00001 0.00000 -0.00025 -0.00025 3.13684 D50 2.06561 0.00000 -0.00016 0.00011 -0.00005 2.06556 D51 -1.06388 -0.00000 -0.00011 -0.00012 -0.00023 -1.06411 D52 -2.11253 0.00000 -0.00016 0.00018 0.00002 -2.11251 D53 1.04117 -0.00000 -0.00011 -0.00005 -0.00016 1.04101 D54 1.02799 -0.00003 -0.00012 0.00037 0.00024 1.02823 D55 3.12177 -0.00003 -0.00016 0.00036 0.00020 3.12197 D56 -1.07536 -0.00003 -0.00005 0.00027 0.00022 -1.07515 D57 -1.13179 0.00003 -0.00035 0.00082 0.00047 -1.13132 D58 0.96199 0.00003 -0.00039 0.00081 0.00042 0.96242 D59 3.04805 0.00002 -0.00028 0.00072 0.00044 3.04849 D60 3.10097 0.00001 -0.00035 0.00073 0.00038 3.10135 D61 -1.08843 0.00001 -0.00039 0.00072 0.00034 -1.08810 D62 0.99762 0.00000 -0.00028 0.00063 0.00035 0.99797 D63 2.32396 0.00001 -0.00158 0.00020 -0.00138 2.32257 D64 -0.84070 0.00001 -0.00200 0.00082 -0.00118 -0.84188 D65 -1.78652 0.00000 -0.00144 -0.00009 -0.00154 -1.78806 D66 1.33201 0.00000 -0.00187 0.00053 -0.00134 1.33068 D67 0.27155 0.00000 -0.00149 0.00002 -0.00148 0.27007 D68 -2.89311 0.00000 -0.00191 0.00064 -0.00127 -2.89438 D69 -0.01274 0.00002 0.00029 0.00001 0.00030 -0.01244 D70 -3.13678 0.00001 0.00023 -0.00008 0.00015 -3.13663 D71 3.10446 0.00001 0.00012 0.00010 0.00022 3.10468 D72 -0.01958 -0.00000 0.00006 0.00001 0.00007 -0.01951 D73 2.85990 0.00001 0.00147 0.00080 0.00227 2.86217 D74 -0.28522 0.00001 0.00147 0.00079 0.00225 -0.28297 D75 -0.30017 0.00002 0.00153 0.00090 0.00243 -0.29774 D76 2.83789 0.00002 0.00153 0.00089 0.00241 2.84031 D77 3.12635 0.00000 0.00005 -0.00001 0.00005 3.12640 D78 -0.03377 0.00000 0.00005 0.00015 0.00020 -0.03356 D79 -0.01177 -0.00000 0.00006 0.00001 0.00006 -0.01171 D80 3.11130 0.00000 0.00006 0.00016 0.00022 3.11152 D81 -3.12823 -0.00000 -0.00004 -0.00002 -0.00006 -3.12828 D82 0.00642 -0.00000 -0.00003 -0.00004 -0.00007 0.00635 D83 0.00993 -0.00000 -0.00004 -0.00003 -0.00007 0.00986 D84 -3.13861 -0.00000 -0.00003 -0.00005 -0.00008 -3.13869 D85 0.00558 0.00000 -0.00004 0.00004 0.00000 0.00558 D86 3.13760 0.00000 -0.00001 0.00007 0.00006 3.13766 D87 -3.11774 -0.00000 -0.00004 -0.00011 -0.00015 -3.11789 D88 0.01428 -0.00000 -0.00001 -0.00008 -0.00010 0.01418 D89 -3.14155 -0.00001 0.00002 -0.00006 -0.00005 3.14159 D90 0.00264 -0.00000 0.00000 -0.00007 -0.00007 0.00257 D91 0.00957 -0.00000 -0.00001 -0.00009 -0.00010 0.00947 D92 -3.12942 -0.00000 -0.00002 -0.00010 -0.00012 -3.12954 D93 3.13975 0.00001 0.00000 0.00004 0.00004 3.13979 D94 -0.00015 0.00000 -0.00003 0.00006 0.00003 -0.00012 D95 -0.00445 0.00000 0.00002 0.00005 0.00006 -0.00439 D96 3.13884 0.00000 -0.00002 0.00006 0.00004 3.13889 D97 -0.00194 -0.00000 0.00000 0.00000 0.00001 -0.00193 D98 -3.13656 -0.00000 -0.00000 0.00002 0.00002 -3.13654 D99 3.13795 0.00000 0.00004 -0.00001 0.00002 3.13798 D100 0.00333 0.00000 0.00003 0.00001 0.00004 0.00337 D101 -3.13208 -0.00000 0.00000 -0.00010 -0.00010 -3.13218 D102 0.00754 0.00000 -0.00007 -0.00003 -0.00010 0.00744 D103 -0.00182 0.00000 -0.00005 0.00011 0.00007 -0.00175 D104 3.13780 0.00000 -0.00012 0.00018 0.00006 3.13787 D105 -0.00906 0.00000 -0.00011 0.00031 0.00019 -0.00887 D106 3.13210 0.00000 0.00001 0.00005 0.00006 3.13216 D107 -3.13897 0.00000 -0.00007 0.00009 0.00003 -3.13894 D108 0.00219 0.00000 0.00006 -0.00017 -0.00011 0.00209 D109 -3.14094 0.00000 0.00001 -0.00001 -0.00000 -3.14094 D110 0.00072 -0.00000 0.00003 -0.00003 0.00000 0.00072 D111 0.00263 -0.00000 0.00008 -0.00008 0.00000 0.00263 D112 -3.13890 -0.00000 0.00010 -0.00010 0.00000 -3.13889 D113 -3.14135 0.00000 -0.00001 -0.00003 -0.00004 -3.14138 D114 -0.00058 -0.00000 0.00003 -0.00005 -0.00002 -0.00060 D115 0.00018 0.00000 -0.00003 -0.00001 -0.00004 0.00014 D116 3.14095 0.00000 0.00001 -0.00003 -0.00002 3.14092 D117 0.00011 -0.00000 0.00003 -0.00003 0.00000 0.00011 D118 -3.14070 -0.00000 0.00006 -0.00005 0.00001 -3.14068 D119 -3.14064 0.00000 -0.00000 -0.00001 -0.00001 -3.14066 D120 0.00173 -0.00000 0.00003 -0.00003 -0.00000 0.00173 D121 3.13981 0.00000 0.00007 -0.00012 -0.00006 3.13976 D122 -0.00136 0.00000 -0.00005 0.00013 0.00007 -0.00129 D123 -0.00255 0.00000 0.00004 -0.00011 -0.00007 -0.00262 D124 3.13946 0.00000 -0.00008 0.00014 0.00006 3.13952 Item Value Threshold Converged? Maximum Force 0.000083 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.007490 0.001800 NO RMS Displacement 0.001293 0.001200 NO Predicted change in Energy=-3.355764D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.939081 8.043181 6.735839 2 9 0 -2.015542 10.798386 2.734830 3 9 0 2.400397 9.325524 -0.079800 4 8 0 1.116135 8.457943 4.460269 5 7 0 1.105690 11.276602 5.077861 6 7 0 2.080603 11.092492 6.007847 7 7 0 2.662301 12.740734 4.572808 8 7 0 -0.476009 7.367960 6.510512 9 7 0 3.722831 4.062347 11.977869 10 6 0 2.987499 11.988892 5.660836 11 6 0 1.476218 12.265568 4.235280 12 6 0 -0.104049 10.470688 5.094621 13 6 0 -0.040515 9.216080 4.165300 14 6 0 -1.336108 8.347000 4.388930 15 6 0 -1.378030 7.114388 3.462866 16 6 0 -1.446971 7.904511 5.828972 17 6 0 -2.155297 7.323515 8.094987 18 6 0 -0.847387 7.036073 7.801815 19 6 0 2.955871 4.568808 11.276549 20 6 0 0.134156 6.412582 8.706910 21 6 0 -0.081954 6.364443 10.093519 22 6 0 0.836609 5.760744 10.937884 23 6 0 2.005827 5.192438 10.409252 24 6 0 2.237212 5.242985 9.027361 25 6 0 1.310354 5.847735 8.190540 26 6 0 0.074949 9.647281 2.698819 27 6 0 1.196760 9.288702 1.944441 28 6 0 1.299322 9.691295 0.623561 29 6 0 0.328351 10.449586 -0.008626 30 6 0 -0.794283 10.815718 0.728950 31 6 0 -0.895231 10.412687 2.049565 32 1 0 3.907773 12.108453 6.211969 33 1 0 0.862820 12.602679 3.414412 34 1 0 0.969191 8.015470 5.315512 35 1 0 -2.199114 8.976740 4.166212 36 1 0 -2.700486 7.139149 9.006525 37 1 0 -0.967242 6.816807 10.523211 38 1 0 0.660212 5.733330 12.005850 39 1 0 3.139608 4.807635 8.616604 40 1 0 1.491153 5.880061 7.124535 41 1 0 1.980466 8.699402 2.397971 42 1 0 0.447366 10.744181 -1.043113 43 1 0 -1.588352 11.407250 0.291312 44 1 0 -0.948479 11.102570 4.820674 45 1 0 -0.235708 10.148082 6.126009 46 1 0 -0.507552 6.477904 3.626501 47 1 0 -2.277684 6.527823 3.660286 48 1 0 -1.393962 7.418588 2.415128 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.944912 0.000000 3 F 8.752563 5.439851 0.000000 4 O 4.668514 4.273431 4.797317 0.000000 5 N 5.437285 3.931994 5.664314 2.885545 0.000000 6 N 5.918235 5.251433 6.346960 3.204068 1.359862 7 N 7.623725 5.388236 5.777458 4.554733 2.195860 8 N 2.563868 5.328579 7.452381 2.815401 4.453285 9 N 9.365201 12.795973 13.222604 9.090129 10.320126 10 C 7.200599 5.916860 6.355558 4.172645 2.094856 11 C 6.601228 4.073863 5.302630 3.831225 1.351033 12 C 4.077229 3.054473 5.861594 2.437703 1.453701 13 C 4.047845 2.907003 4.898051 1.414078 2.528301 14 C 2.858288 3.034299 5.906651 2.455788 3.875510 15 C 3.743245 3.808976 5.631706 3.003466 5.108923 16 C 1.751579 4.274518 7.192712 2.957896 4.295491 17 C 1.726129 6.389487 9.570242 5.019997 5.946762 18 C 2.554556 6.418249 8.826638 4.128324 5.405230 19 C 8.212173 11.682618 12.324836 8.060502 9.318873 20 C 3.998595 7.715064 9.530338 4.814742 6.145939 21 C 4.717558 8.806187 10.882394 6.127942 7.120156 22 C 6.092827 10.040054 11.685138 7.022287 8.052140 23 C 6.787696 10.319633 11.280882 6.844376 8.139473 24 C 6.315551 9.409801 9.981690 5.696587 7.299550 25 C 4.999384 8.083026 9.037795 4.556955 6.261250 26 C 5.287253 2.386732 3.637576 2.366706 3.062182 27 C 6.450891 3.636309 2.355345 2.650669 3.711922 28 C 7.618417 4.083066 1.356787 4.034233 4.731964 29 C 7.871131 3.625196 2.358380 4.955630 5.211580 30 C 6.954842 2.348473 3.616730 4.809526 4.768160 31 C 5.634984 1.368739 4.071521 3.698393 3.731033 32 H 7.979993 6.992312 7.042957 4.918122 3.135258 33 H 6.802599 3.464430 5.031243 4.282152 2.141152 34 H 4.158448 4.828372 5.733584 0.974072 3.272628 35 H 2.832326 2.323994 6.269431 3.368456 4.128220 36 H 2.455650 7.293375 10.647091 6.080646 6.858563 37 H 4.442559 8.809698 11.404319 6.617632 7.337482 38 H 6.786998 10.897993 12.727727 8.035370 8.883880 39 H 7.138382 9.851900 9.827776 5.890188 7.648990 40 H 4.945416 7.467016 8.037436 3.726181 5.784471 41 H 6.591637 4.526289 2.589926 2.249099 3.819556 42 H 8.903680 4.510178 2.599017 5.996778 6.179255 43 H 7.394143 2.554209 4.514579 5.778655 5.494177 44 H 4.121919 2.362604 6.195766 3.374400 2.077509 45 H 3.480047 3.884687 6.792475 2.731069 2.042430 46 H 4.246222 4.662153 5.504704 2.692969 5.266545 47 H 3.491816 4.377545 6.610583 3.985390 6.000637 48 H 4.630988 3.451319 4.925265 3.400506 5.312502 6 7 8 9 10 6 N 0.000000 7 N 2.261506 0.000000 8 N 4.545447 6.516931 0.000000 9 N 9.368085 11.457489 7.645216 0.000000 10 C 1.321518 1.361920 5.837025 10.162467 0.000000 11 C 2.209838 1.321552 5.742337 11.501643 2.095884 12 C 2.448128 3.616364 3.430747 10.153372 3.490446 13 C 3.378616 4.460321 3.017486 10.087615 4.369667 14 C 4.672531 5.943567 2.489860 10.076861 5.794369 15 C 5.853579 7.015127 3.188430 10.384557 6.902877 16 C 4.758046 6.469399 1.301979 8.904943 6.031166 17 C 6.041870 8.059855 2.309230 7.763014 7.357934 18 C 5.314695 7.435560 1.384028 6.867996 6.619710 19 C 8.431120 10.573869 6.506010 1.156105 9.305638 20 C 5.742400 7.970435 2.471682 5.394569 6.965298 21 C 6.612399 8.869401 3.741693 4.829784 7.791319 22 C 7.367518 9.621206 4.889553 3.506622 8.441765 23 C 7.361291 9.564090 5.108090 2.585685 8.348828 24 C 6.584735 8.731551 4.267507 3.508057 7.576522 25 C 5.732793 7.901215 2.885251 4.832341 6.850258 26 C 4.130491 4.446985 4.475250 11.428006 4.768609 27 C 4.532781 4.579590 5.228423 11.591613 4.930452 28 C 5.618210 5.172363 6.573117 12.902664 5.788180 29 C 6.299339 5.629052 7.255521 13.999836 6.448514 30 C 6.017336 5.516240 6.739050 13.876258 6.324691 31 C 4.998571 4.943944 5.417209 12.657983 5.531843 32 H 2.100569 2.153562 6.463664 9.900486 1.079327 33 H 3.238760 2.144544 6.227407 12.427781 3.152367 34 H 3.344044 5.074086 1.983910 8.221722 4.470000 35 H 5.117031 6.161682 3.324606 10.965523 6.181255 36 H 6.890560 8.932810 3.351229 7.717163 8.189434 37 H 6.925269 9.147338 4.080053 5.630263 8.126077 38 H 8.167874 10.409716 5.844805 3.488926 9.209100 39 H 6.886692 8.917071 4.905464 3.491949 7.767249 40 H 5.363197 7.412944 2.541770 5.642635 6.457499 41 H 4.332219 4.639739 4.971922 10.784830 4.741429 42 H 7.246021 6.358516 8.325187 14.997385 7.276298 43 H 6.799932 6.178789 7.498774 14.789586 7.078736 44 H 3.253432 3.972751 4.126269 11.073000 4.121087 45 H 2.504231 4.187211 2.816854 9.324724 3.740860 46 H 5.802050 7.082831 3.018396 9.668320 6.835561 47 H 6.733641 7.989769 3.475003 10.548314 7.845229 48 H 6.203048 7.030938 4.197305 11.353059 7.114738 11 12 13 14 15 11 C 0.000000 12 C 2.541123 0.000000 13 C 3.406575 1.562600 0.000000 14 C 4.825760 2.554608 1.576031 0.000000 15 C 5.939529 3.943400 2.588333 1.542298 0.000000 16 C 5.486685 2.987972 2.542860 1.510566 2.495497 17 C 7.246318 4.807756 4.847324 3.931088 4.701534 18 C 6.742917 4.435992 4.315983 3.688517 4.371978 19 C 10.536079 9.078080 9.008071 8.951822 9.290658 20 C 7.486925 5.438161 5.340068 4.954654 5.502657 21 C 8.459914 6.469214 6.578551 6.168126 6.797632 22 C 9.361983 7.563870 7.653534 7.368733 7.912830 23 C 9.403595 7.781826 7.704814 7.573908 7.962202 24 C 8.535797 6.948153 6.679309 6.627109 6.894617 25 C 7.540569 5.740815 5.419701 5.263300 5.584150 26 C 3.343605 2.539667 1.532916 2.557008 3.018354 27 C 3.766666 3.607330 2.543292 3.643864 3.696322 28 C 4.438770 4.750503 3.816399 4.788593 4.676571 29 C 4.756693 5.121577 4.367981 5.150708 5.107498 30 C 4.421718 4.433346 3.864649 4.447875 4.638415 31 C 3.719446 3.146696 2.576576 3.151835 3.620675 32 H 3.137586 4.474981 5.305059 6.705989 7.774186 33 H 1.078761 2.881549 3.584537 4.888331 5.928330 34 H 4.414443 2.688631 1.945240 2.506566 3.123091 35 H 4.932466 2.735529 2.171827 1.091309 2.153422 36 H 8.154129 5.757051 5.901403 4.964133 5.699268 37 H 8.671653 6.600419 6.858452 6.333005 7.078543 38 H 10.184191 8.413783 8.607833 8.296628 8.890687 39 H 8.808157 7.415918 7.025786 7.101575 7.231264 40 H 7.008760 5.266790 4.715092 4.643568 4.812857 41 H 4.043206 3.841170 2.734003 3.884298 3.863388 42 H 5.588791 6.168519 5.449833 6.199544 6.067232 43 H 5.067857 5.113910 4.712197 5.120471 5.341502 44 H 2.752164 1.089671 2.193801 2.815995 4.234826 45 H 3.315010 1.088655 2.179704 2.733536 4.195298 46 H 6.148415 4.273232 2.829493 2.182045 1.090697 47 H 6.880706 4.725271 3.533651 2.174141 1.091975 48 H 5.919805 4.261323 2.850595 2.182014 1.091121 16 17 18 19 20 16 C 0.000000 17 C 2.444198 0.000000 18 C 2.237363 1.370840 0.000000 19 C 7.758095 6.620785 5.711913 0.000000 20 C 3.606707 2.538867 1.473555 4.238470 0.000000 21 C 4.735129 3.035244 2.507765 3.721861 1.404175 22 C 5.992616 4.413142 3.781169 2.454929 2.428081 23 C 6.344771 5.216538 4.282354 1.429581 2.808892 24 C 5.557573 4.948946 3.772517 2.455572 2.427651 25 C 4.172550 3.767996 2.493813 3.723820 1.403257 26 C 3.892473 6.284307 5.806003 10.376322 6.823778 27 C 4.898457 7.275126 6.600128 10.604721 7.425104 28 C 6.150693 8.565219 7.948955 11.936087 8.800460 29 C 6.611107 9.033791 8.604500 12.993945 9.607064 30 C 5.908583 8.264765 8.019598 12.819493 9.159555 31 C 4.569385 6.904917 6.670246 11.580982 7.834585 32 H 6.818585 7.949982 7.132194 9.132488 7.273779 33 H 5.765243 7.673747 7.291174 11.434035 8.176723 34 H 2.472609 4.238715 3.231234 7.166613 3.842930 35 H 2.116641 4.262669 4.337161 9.826527 5.712880 36 H 3.500560 1.078018 2.212675 6.614684 2.941576 37 H 4.842428 2.750363 2.732845 4.583867 2.162273 38 H 6.878086 5.074508 4.652301 2.675451 3.408977 39 H 6.196631 5.885385 4.639606 2.676959 3.408336 40 H 3.795978 4.040041 2.695151 4.593910 2.151495 41 H 4.914362 7.173117 6.321783 9.840853 6.959965 42 H 7.673186 10.098499 9.677768 14.007209 10.673509 43 H 6.553994 8.825851 8.721459 13.714579 9.936600 44 H 3.390095 5.143811 5.043195 9.980597 6.186349 45 H 2.566905 3.942065 3.587070 8.236659 4.555416 46 H 2.787220 4.837095 4.226143 8.611806 5.121192 47 H 2.699732 4.507180 4.410933 9.446444 5.594520 48 H 3.448661 5.731445 5.427841 10.274585 6.552382 21 22 23 24 25 21 C 0.000000 22 C 1.386060 0.000000 23 C 2.414977 1.403387 0.000000 24 C 2.787991 2.424842 1.402040 0.000000 25 C 2.413884 2.789247 2.415736 1.387465 0.000000 26 C 8.092171 9.141526 9.111789 8.007725 6.791302 27 C 8.751792 9.667378 9.438590 8.223024 7.132104 28 C 10.131928 11.047560 10.793452 9.554630 8.487181 29 C 10.904590 11.919297 11.789136 10.601958 9.453449 30 C 10.393095 11.508036 11.539937 10.445523 9.207914 31 C 9.041841 10.180474 10.273826 9.231883 7.963352 32 H 7.998625 8.488800 8.310587 7.606041 7.061014 33 H 9.187963 10.169336 10.254070 9.357310 8.284985 34 H 5.163346 6.059078 5.915261 4.803371 3.616802 35 H 6.814649 8.087879 8.424846 7.566551 6.188882 36 H 2.939122 4.259248 5.282681 5.289304 4.291902 37 H 1.083052 2.130986 3.389794 3.870789 3.401160 38 H 2.146188 1.082782 2.156935 3.405695 3.871996 39 H 3.870839 3.405960 2.155718 1.082853 2.146977 40 H 3.394725 3.870956 3.395156 2.140846 1.081712 41 H 8.302233 9.103529 8.745289 7.480746 6.491142 42 H 11.978600 12.981927 12.822142 11.613835 10.487148 43 H 11.125754 12.292800 12.406237 11.355688 10.085063 44 H 7.141681 8.315161 8.653889 7.885403 6.638646 45 H 5.484588 6.599450 6.923082 6.212339 5.014537 46 H 6.482001 7.468428 7.346783 6.182884 4.953014 47 H 6.799589 7.953028 8.104336 7.130259 5.818912 48 H 7.860679 8.964444 8.967739 7.851134 6.567823 26 27 28 29 30 26 C 0.000000 27 C 1.398616 0.000000 28 C 2.409921 1.384675 0.000000 29 C 2.835166 2.432337 1.384721 0.000000 30 C 2.449733 2.788091 2.378785 1.392256 0.000000 31 C 1.395932 2.377146 2.714767 2.394716 1.384431 32 H 5.752402 5.788988 6.623969 7.366132 7.337847 33 H 3.141209 3.640711 4.056543 4.079051 3.626421 34 H 3.210851 3.610682 4.993173 5.889147 5.655774 35 H 2.788230 4.070079 5.029912 5.097708 4.143689 36 H 7.333548 8.347583 9.632549 10.070045 9.255756 37 H 8.385634 9.186319 10.554764 11.215847 10.580584 38 H 10.113475 10.684591 12.067743 12.911268 12.454505 39 H 8.236170 8.268758 9.545968 10.683135 10.667129 40 H 5.982018 6.207968 7.538233 8.550711 8.395679 41 H 2.149415 1.080351 2.143907 3.403578 3.868289 42 H 3.917134 3.406683 2.147604 1.082180 2.164952 43 H 3.414695 3.870133 3.375434 2.163523 1.082581 44 H 2.769032 4.020558 4.965890 5.037740 4.104664 45 H 3.477490 4.502888 5.730785 6.167886 5.466808 46 H 3.353334 3.692504 4.754820 5.448590 5.224427 47 H 4.023719 4.757976 5.658995 5.969301 5.401782 48 H 2.684260 3.229661 3.953313 4.245927 3.839700 31 32 33 34 35 31 C 0.000000 32 H 6.577999 0.000000 33 H 3.122437 4.164411 0.000000 34 H 4.459723 5.117754 4.966688 0.000000 35 H 2.870931 7.161481 4.805006 3.504724 0.000000 36 H 7.897740 8.727692 8.591801 5.278072 5.201610 37 H 9.205336 8.387734 9.346682 5.683897 6.825999 38 H 11.110508 9.206405 11.001901 7.075609 8.952954 39 H 9.530085 7.724913 9.644132 5.089019 8.104898 40 H 7.210745 6.742825 7.704117 2.846924 5.653244 41 H 3.365467 5.466509 4.185434 3.162671 4.546700 42 H 3.387789 8.153028 4.847282 6.939040 6.104487 43 H 2.135655 8.108837 4.146208 6.579345 4.614678 44 H 2.856189 5.150794 2.740202 3.667766 2.551776 45 H 4.137919 4.584635 3.818975 2.580062 3.011280 46 H 4.256705 7.608076 6.279791 2.719860 3.065428 47 H 4.426937 8.712886 6.843033 3.936377 2.501865 48 H 3.057286 8.032386 5.741640 3.788534 2.478386 36 37 38 39 40 36 H 0.000000 37 H 2.325592 0.000000 38 H 4.718747 2.453721 0.000000 39 H 6.300373 4.953598 4.300151 0.000000 40 H 4.764140 4.297929 4.953709 2.468557 0.000000 41 H 8.247345 8.846054 10.141597 7.427035 5.525262 42 H 11.131058 12.296553 13.979605 11.653363 9.563452 43 H 9.767725 11.231638 13.209080 11.628370 9.312684 44 H 6.024914 7.133515 9.112814 8.411168 6.207590 45 H 4.840060 5.564883 7.407107 6.790890 4.711168 46 H 5.847296 6.920316 8.493029 6.402555 4.072895 47 H 5.397662 6.992889 8.883180 7.541298 5.159917 48 H 6.725444 8.141574 9.951968 8.113485 5.733190 41 42 43 44 45 41 H 0.000000 42 H 4.286324 0.000000 43 H 4.950446 2.522796 0.000000 44 H 4.497047 6.038280 4.584472 0.000000 45 H 4.572567 7.226218 6.120362 1.767198 0.000000 46 H 3.554514 6.396739 6.048971 4.796665 4.448780 47 H 4.943788 6.879355 5.969419 4.903223 4.832776 48 H 3.609369 5.139016 4.523030 4.422310 4.749981 46 47 48 46 H 0.000000 47 H 1.771157 0.000000 48 H 1.771449 1.767723 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): 0.2264357 0.0706528 0.0648486 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 3101.1509796577 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 : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.04D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.36D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-104892.chk" B after Tr= -0.002748 0.000337 -0.000156 Rot= 1.000000 -0.000005 -0.000035 0.000064 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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 377. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2244 1138. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 755. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3269 494. Error on total polarization charges = 0.01062 SCF Done: E(RB3LYP) = -1795.81342373 A.U. after 10 cycles NFock= 10 Conv=0.52D-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 -0.000033184 -0.000021884 -0.000001246 2 9 0.000008675 -0.000006915 -0.000000032 3 9 0.000018137 -0.000004247 -0.000004020 4 8 0.000026510 -0.000011776 0.000012555 5 7 0.000049122 0.000050107 -0.000005497 6 7 -0.000000871 -0.000026670 0.000037636 7 7 0.000007124 0.000041691 -0.000033726 8 7 0.000002153 -0.000001653 -0.000007858 9 7 0.000011782 0.000003970 0.000067718 10 6 -0.000063345 -0.000034514 -0.000004644 11 6 0.000021867 0.000000287 -0.000010197 12 6 -0.000023045 -0.000027864 0.000005976 13 6 0.000015881 0.000016825 -0.000025248 14 6 -0.000069672 0.000004827 -0.000013429 15 6 0.000022677 -0.000002812 -0.000001047 16 6 0.000037547 0.000016879 0.000003598 17 6 0.000008736 0.000033025 -0.000017692 18 6 0.000002564 -0.000020631 -0.000006542 19 6 -0.000000731 -0.000016811 -0.000123827 20 6 -0.000011243 0.000000948 -0.000004721 21 6 -0.000017834 0.000005930 0.000005187 22 6 0.000005917 -0.000003487 0.000026116 23 6 -0.000026778 0.000020610 0.000047229 24 6 0.000044028 -0.000020509 -0.000003952 25 6 0.000008829 0.000003567 -0.000000793 26 6 -0.000024944 0.000013210 0.000001336 27 6 -0.000013749 0.000020572 0.000001864 28 6 0.000012835 -0.000001812 0.000012001 29 6 -0.000030699 0.000002810 0.000010453 30 6 0.000008620 -0.000001568 -0.000016948 31 6 0.000008351 0.000000013 0.000027951 32 1 -0.000008684 -0.000000883 -0.000003465 33 1 -0.000005712 -0.000002033 0.000014968 34 1 0.000009562 -0.000013516 0.000023954 35 1 -0.000000920 -0.000013853 0.000008908 36 1 0.000000839 0.000006892 -0.000003536 37 1 0.000004770 -0.000010721 -0.000001912 38 1 -0.000004736 0.000001993 -0.000007948 39 1 -0.000005907 0.000004596 -0.000001548 40 1 0.000001464 -0.000002159 0.000005794 41 1 0.000006675 -0.000006477 -0.000006369 42 1 -0.000001508 0.000004492 -0.000004064 43 1 0.000006445 -0.000000057 -0.000003033 44 1 0.000006581 -0.000003443 0.000005307 45 1 -0.000004307 0.000001194 -0.000010764 46 1 -0.000005465 -0.000007386 -0.000005569 47 1 -0.000000919 0.000005785 0.000001184 48 1 -0.000003436 0.000003460 0.000009893 ------------------------------------------------------------------- Cartesian Forces: Max 0.000123827 RMS 0.000021203 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000103685 RMS 0.000013416 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= -1.82D-07 DEPred=-3.36D-07 R= 5.43D-01 Trust test= 5.43D-01 RLast= 7.29D-03 DXMaxT set to 3.06D-01 ITU= 0 0 1 1 1 1 -1 1 0 Eigenvalues --- 0.00146 0.00233 0.00278 0.00677 0.00859 Eigenvalues --- 0.00955 0.01019 0.01262 0.01541 0.01558 Eigenvalues --- 0.01696 0.01760 0.01859 0.01910 0.02049 Eigenvalues --- 0.02057 0.02116 0.02122 0.02142 0.02155 Eigenvalues --- 0.02155 0.02158 0.02176 0.02188 0.02195 Eigenvalues --- 0.02203 0.02228 0.02235 0.02254 0.02267 Eigenvalues --- 0.02284 0.02323 0.02403 0.02479 0.02511 Eigenvalues --- 0.02778 0.03299 0.04266 0.04457 0.05001 Eigenvalues --- 0.05378 0.05478 0.05524 0.05611 0.05925 Eigenvalues --- 0.06898 0.07012 0.07921 0.09715 0.12853 Eigenvalues --- 0.15592 0.15849 0.15998 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16001 Eigenvalues --- 0.16016 0.16043 0.16116 0.16318 0.17527 Eigenvalues --- 0.18420 0.19221 0.20781 0.22024 0.22174 Eigenvalues --- 0.22394 0.22913 0.23077 0.23612 0.23790 Eigenvalues --- 0.24097 0.24154 0.24639 0.24931 0.24991 Eigenvalues --- 0.24999 0.25008 0.25211 0.25337 0.25384 Eigenvalues --- 0.26058 0.26974 0.28309 0.28703 0.29341 Eigenvalues --- 0.29698 0.32221 0.33357 0.34572 0.34718 Eigenvalues --- 0.34754 0.34772 0.35012 0.35032 0.35449 Eigenvalues --- 0.35607 0.35645 0.35668 0.35684 0.35733 Eigenvalues --- 0.35803 0.35942 0.36122 0.36234 0.36519 Eigenvalues --- 0.36752 0.37714 0.41082 0.41515 0.42153 Eigenvalues --- 0.42484 0.42835 0.43831 0.45163 0.45538 Eigenvalues --- 0.46096 0.46396 0.46465 0.46817 0.47035 Eigenvalues --- 0.47821 0.48058 0.48256 0.49405 0.50774 Eigenvalues --- 0.51242 0.51326 0.53318 0.53711 0.58859 Eigenvalues --- 0.63808 0.64569 1.30978 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-4.08677143D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.96631 0.23901 -0.04314 -0.07798 -0.04652 RFO-DIIS coefs: -0.01233 -0.00265 -0.00477 -0.01792 Iteration 1 RMS(Cart)= 0.00066498 RMS(Int)= 0.00000026 Iteration 2 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31000 0.00001 -0.00010 0.00005 -0.00005 3.30995 R2 3.26191 -0.00001 0.00000 -0.00003 -0.00002 3.26189 R3 2.58654 -0.00001 0.00002 -0.00001 0.00001 2.58655 R4 2.56396 0.00002 0.00002 -0.00002 -0.00000 2.56395 R5 2.67222 0.00005 -0.00002 0.00004 0.00003 2.67225 R6 1.84073 0.00003 -0.00001 0.00000 -0.00000 1.84073 R7 2.56977 -0.00002 0.00000 -0.00003 -0.00003 2.56974 R8 2.55308 0.00001 -0.00002 0.00004 0.00002 2.55310 R9 2.74710 0.00002 -0.00003 0.00006 0.00003 2.74712 R10 2.49731 -0.00002 0.00002 -0.00002 -0.00000 2.49730 R11 2.57365 0.00003 -0.00003 0.00004 0.00002 2.57367 R12 2.49737 -0.00002 0.00003 -0.00005 -0.00002 2.49735 R13 2.46038 0.00000 0.00003 0.00000 0.00003 2.46041 R14 2.61543 -0.00000 -0.00001 0.00001 0.00000 2.61543 R15 2.18472 0.00005 -0.00001 0.00003 0.00001 2.18474 R16 2.03963 -0.00001 0.00001 -0.00002 -0.00001 2.03962 R17 2.03856 -0.00001 0.00001 -0.00003 -0.00002 2.03855 R18 2.95289 -0.00001 -0.00002 0.00002 0.00000 2.95289 R19 2.05918 -0.00001 0.00001 -0.00003 -0.00002 2.05916 R20 2.05726 -0.00001 0.00002 -0.00004 -0.00001 2.05725 R21 2.97827 0.00003 -0.00006 0.00011 0.00005 2.97832 R22 2.89679 -0.00001 0.00001 0.00002 0.00003 2.89683 R23 2.91452 -0.00001 0.00000 -0.00002 -0.00001 2.91451 R24 2.85456 -0.00002 -0.00000 -0.00004 -0.00004 2.85452 R25 2.06227 -0.00001 0.00002 -0.00004 -0.00002 2.06225 R26 2.06112 -0.00000 0.00000 -0.00001 -0.00000 2.06112 R27 2.06353 -0.00000 0.00000 -0.00001 -0.00001 2.06352 R28 2.06192 -0.00001 0.00000 -0.00001 -0.00001 2.06192 R29 2.59051 0.00001 0.00001 0.00001 0.00002 2.59053 R30 2.03716 -0.00000 -0.00000 -0.00000 -0.00000 2.03715 R31 2.78462 0.00001 -0.00001 0.00003 0.00002 2.78464 R32 2.70152 -0.00002 0.00002 -0.00006 -0.00004 2.70148 R33 2.65351 0.00001 -0.00001 0.00005 0.00004 2.65355 R34 2.65177 0.00002 -0.00002 0.00007 0.00005 2.65182 R35 2.61927 0.00001 -0.00002 -0.00000 -0.00002 2.61925 R36 2.04667 -0.00001 0.00000 -0.00002 -0.00002 2.04666 R37 2.65202 0.00001 -0.00000 0.00004 0.00004 2.65206 R38 2.04616 -0.00001 0.00001 -0.00001 -0.00000 2.04616 R39 2.64947 0.00000 -0.00002 0.00003 0.00001 2.64948 R40 2.62193 0.00001 0.00000 -0.00001 -0.00000 2.62192 R41 2.04630 -0.00001 0.00001 -0.00000 0.00000 2.04630 R42 2.04414 -0.00001 -0.00000 -0.00001 -0.00001 2.04413 R43 2.64300 -0.00000 -0.00000 -0.00001 -0.00001 2.64299 R44 2.63793 -0.00002 0.00002 -0.00002 -0.00001 2.63792 R45 2.61666 -0.00001 0.00000 0.00001 0.00001 2.61667 R46 2.04157 0.00001 -0.00001 0.00001 0.00000 2.04157 R47 2.61674 0.00002 -0.00002 0.00004 0.00001 2.61676 R48 2.63098 -0.00002 0.00002 -0.00004 -0.00002 2.63096 R49 2.04502 0.00000 -0.00001 0.00001 0.00001 2.04503 R50 2.61620 0.00001 -0.00002 0.00002 0.00000 2.61620 R51 2.04578 -0.00000 0.00000 -0.00001 -0.00000 2.04578 A1 1.55865 -0.00002 0.00003 -0.00004 -0.00001 1.55864 A2 1.87895 0.00002 0.00001 0.00005 0.00006 1.87901 A3 1.90603 0.00003 -0.00004 0.00008 0.00004 1.90608 A4 2.11025 -0.00003 0.00014 -0.00013 0.00001 2.11025 A5 2.26690 0.00000 -0.00010 0.00005 -0.00005 2.26685 A6 1.79320 -0.00004 0.00008 -0.00014 -0.00006 1.79315 A7 1.79246 -0.00004 0.00007 -0.00010 -0.00004 1.79242 A8 1.96829 -0.00001 0.00000 -0.00003 -0.00003 1.96825 A9 2.00465 0.00005 -0.00010 0.00015 0.00006 2.00471 A10 2.12490 -0.00002 0.00004 -0.00009 -0.00005 2.12485 A11 2.15361 -0.00002 0.00006 -0.00007 -0.00001 2.15360 A12 1.92842 0.00000 -0.00001 0.00001 -0.00001 1.92842 A13 2.15001 -0.00001 0.00003 -0.00005 -0.00002 2.14999 A14 2.20472 0.00001 -0.00001 0.00004 0.00003 2.20475 A15 1.98715 -0.00001 -0.00002 0.00004 0.00002 1.98716 A16 1.89706 -0.00000 -0.00008 0.00008 -0.00001 1.89706 A17 1.85027 0.00001 0.00007 0.00001 0.00008 1.85035 A18 1.92578 0.00001 -0.00002 0.00001 -0.00000 1.92578 A19 1.90756 -0.00000 0.00003 -0.00007 -0.00004 1.90752 A20 1.89262 -0.00000 0.00002 -0.00007 -0.00005 1.89257 A21 1.91735 -0.00000 -0.00002 -0.00002 -0.00004 1.91732 A22 1.92534 -0.00000 0.00001 -0.00003 -0.00002 1.92532 A23 1.86372 0.00001 -0.00001 0.00012 0.00011 1.86383 A24 1.90174 -0.00000 0.00003 -0.00004 -0.00001 1.90172 A25 1.92428 -0.00001 0.00001 -0.00006 -0.00004 1.92423 A26 1.93134 0.00001 -0.00002 0.00003 0.00001 1.93134 A27 1.95828 0.00001 0.00001 -0.00002 -0.00001 1.95827 A28 1.93599 -0.00003 0.00004 -0.00018 -0.00015 1.93585 A29 1.87855 0.00001 -0.00007 0.00019 0.00013 1.87868 A30 1.91379 0.00002 -0.00004 0.00008 0.00004 1.91383 A31 1.89351 -0.00001 0.00001 -0.00001 -0.00001 1.89351 A32 1.88131 0.00000 0.00006 -0.00006 -0.00000 1.88131 A33 1.93329 0.00002 -0.00004 0.00010 0.00007 1.93335 A34 1.92105 -0.00001 0.00002 -0.00008 -0.00006 1.92099 A35 1.93280 -0.00001 0.00003 -0.00004 -0.00001 1.93279 A36 1.89330 -0.00000 -0.00002 0.00001 -0.00001 1.89329 A37 1.89485 -0.00000 -0.00002 0.00004 0.00002 1.89487 A38 1.88739 0.00000 0.00002 -0.00002 -0.00000 1.88739 A39 1.97892 0.00002 -0.00000 0.00004 0.00004 1.97896 A40 2.13282 -0.00002 0.00014 -0.00006 0.00007 2.13289 A41 2.17124 -0.00000 -0.00014 0.00002 -0.00011 2.17113 A42 1.93077 0.00002 -0.00002 0.00004 0.00002 1.93079 A43 2.10303 -0.00001 -0.00003 -0.00003 -0.00007 2.10297 A44 2.24912 -0.00001 0.00006 -0.00001 0.00005 2.24917 A45 1.98807 -0.00001 -0.00001 -0.00000 -0.00001 1.98806 A46 2.08955 0.00001 -0.00002 0.00002 0.00000 2.08955 A47 2.20544 0.00000 0.00003 -0.00002 0.00001 2.20545 A48 2.11593 0.00000 0.00002 -0.00001 0.00001 2.11593 A49 2.09742 0.00001 0.00000 0.00001 0.00001 2.09743 A50 2.06983 -0.00001 -0.00002 0.00001 -0.00002 2.06982 A51 2.11122 -0.00000 0.00001 -0.00000 0.00001 2.11123 A52 2.09817 0.00000 0.00002 0.00003 0.00005 2.09822 A53 2.07366 -0.00000 -0.00003 -0.00003 -0.00006 2.07360 A54 2.09329 -0.00001 0.00002 -0.00004 -0.00002 2.09327 A55 2.09892 -0.00000 0.00000 -0.00003 -0.00002 2.09889 A56 2.09094 0.00001 -0.00002 0.00006 0.00004 2.09098 A57 2.09648 0.00001 0.00002 -0.00002 0.00000 2.09648 A58 2.09903 -0.00003 0.00002 -0.00006 -0.00004 2.09900 A59 2.08767 0.00001 -0.00004 0.00008 0.00004 2.08771 A60 2.09431 -0.00001 0.00003 -0.00006 -0.00003 2.09428 A61 2.09084 0.00001 -0.00002 0.00007 0.00004 2.09088 A62 2.09803 0.00000 -0.00000 -0.00001 -0.00001 2.09802 A63 2.10998 0.00001 0.00000 0.00002 0.00002 2.11001 A64 2.08369 -0.00000 0.00000 0.00001 0.00001 2.08370 A65 2.08949 -0.00001 -0.00000 -0.00003 -0.00003 2.08945 A66 2.09936 0.00001 0.00001 0.00002 0.00003 2.09939 A67 2.14938 -0.00001 -0.00001 -0.00001 -0.00002 2.14936 A68 2.03439 0.00000 0.00000 -0.00001 -0.00001 2.03438 A69 2.09369 0.00001 -0.00002 0.00004 0.00001 2.09371 A70 2.08894 0.00001 -0.00001 0.00001 0.00000 2.08894 A71 2.10055 -0.00001 0.00003 -0.00005 -0.00002 2.10053 A72 2.06718 -0.00000 -0.00001 0.00001 0.00000 2.06718 A73 2.07145 0.00001 -0.00002 0.00004 0.00002 2.07147 A74 2.14455 -0.00001 0.00003 -0.00005 -0.00002 2.14453 A75 2.05732 0.00000 -0.00001 0.00003 0.00001 2.05733 A76 2.10410 0.00000 0.00000 -0.00001 -0.00001 2.10409 A77 2.12177 -0.00000 0.00001 -0.00002 -0.00001 2.12176 A78 2.08012 0.00000 -0.00001 -0.00000 -0.00001 2.08011 A79 2.11879 -0.00001 0.00001 -0.00002 -0.00001 2.11879 A80 2.08427 0.00001 -0.00001 0.00003 0.00002 2.08429 A81 2.08348 -0.00001 -0.00001 -0.00000 -0.00002 2.08346 A82 2.04342 0.00001 0.00000 -0.00000 0.00000 2.04342 A83 2.15629 -0.00000 0.00001 0.00001 0.00002 2.15630 A84 3.14137 -0.00010 -0.00027 -0.00147 -0.00173 3.13964 A85 3.14429 -0.00003 -0.00031 0.00031 0.00000 3.14429 D1 -0.00137 0.00001 -0.00004 0.00045 0.00041 -0.00096 D2 3.11967 0.00001 0.00000 0.00038 0.00038 3.12005 D3 0.00771 -0.00001 0.00004 -0.00052 -0.00047 0.00724 D4 -3.11177 -0.00001 -0.00003 -0.00026 -0.00029 -3.11205 D5 1.26875 -0.00000 0.00082 -0.00026 0.00056 1.26931 D6 -0.82804 0.00000 0.00079 -0.00018 0.00061 -0.82743 D7 -2.92772 -0.00001 0.00081 -0.00027 0.00055 -2.92717 D8 -0.00287 -0.00000 -0.00008 0.00004 -0.00004 -0.00291 D9 3.13990 -0.00000 0.00023 -0.00001 0.00022 3.14011 D10 0.00203 -0.00000 0.00008 -0.00006 0.00002 0.00205 D11 -3.13224 0.00000 -0.00010 0.00015 0.00005 -3.13220 D12 -3.14088 0.00000 -0.00026 -0.00001 -0.00026 -3.14114 D13 0.00803 0.00001 -0.00044 0.00020 -0.00024 0.00779 D14 -1.64878 0.00000 0.00014 0.00010 0.00024 -1.64855 D15 2.48024 0.00000 0.00023 -0.00000 0.00023 2.48047 D16 0.44883 0.00000 0.00021 0.00004 0.00025 0.44908 D17 1.49426 -0.00000 0.00051 0.00004 0.00055 1.49481 D18 -0.65990 -0.00000 0.00061 -0.00006 0.00054 -0.65936 D19 -2.69131 -0.00000 0.00058 -0.00002 0.00056 -2.69075 D20 0.00290 0.00000 0.00005 -0.00000 0.00004 0.00294 D21 3.13751 0.00000 0.00002 0.00001 0.00003 3.13754 D22 -0.00174 -0.00000 0.00000 -0.00003 -0.00003 -0.00177 D23 -3.13623 -0.00000 0.00003 -0.00005 -0.00002 -3.13625 D24 -0.00024 0.00000 -0.00005 0.00005 0.00000 -0.00024 D25 3.13375 -0.00000 0.00014 -0.00016 -0.00002 3.13373 D26 -0.00539 -0.00001 0.00002 -0.00026 -0.00024 -0.00563 D27 -3.12591 -0.00001 -0.00002 -0.00019 -0.00021 -3.12612 D28 0.01167 -0.00000 0.00001 -0.00015 -0.00014 0.01153 D29 3.13713 0.00000 -0.00003 0.00011 0.00008 3.13721 D30 0.92395 0.00001 0.00056 -0.00025 0.00031 0.92426 D31 3.03501 0.00000 0.00058 -0.00033 0.00025 3.03526 D32 -1.12540 -0.00000 0.00058 -0.00036 0.00022 -1.12517 D33 3.06242 0.00000 0.00043 -0.00011 0.00031 3.06273 D34 -1.10970 -0.00000 0.00044 -0.00019 0.00025 -1.10945 D35 1.01307 -0.00000 0.00044 -0.00022 0.00023 1.01330 D36 -1.14111 0.00000 0.00047 -0.00024 0.00022 -1.14088 D37 0.96996 -0.00000 0.00048 -0.00032 0.00017 0.97012 D38 3.09274 -0.00000 0.00048 -0.00035 0.00014 3.09287 D39 -1.07617 -0.00001 0.00010 -0.00005 0.00006 -1.07611 D40 1.07092 -0.00000 0.00009 -0.00009 -0.00000 1.07092 D41 3.12511 -0.00001 0.00013 -0.00014 -0.00001 3.12510 D42 3.10085 -0.00000 0.00011 0.00002 0.00013 3.10098 D43 -1.03524 -0.00000 0.00009 -0.00002 0.00007 -1.03518 D44 1.01894 -0.00001 0.00013 -0.00008 0.00006 1.01900 D45 0.98237 0.00001 0.00009 0.00010 0.00019 0.98256 D46 3.12946 0.00001 0.00007 0.00006 0.00013 3.12959 D47 -1.09954 0.00001 0.00011 0.00000 0.00012 -1.09942 D48 -0.01669 0.00000 0.00004 0.00007 0.00010 -0.01658 D49 3.13684 0.00001 0.00002 0.00009 0.00011 3.13694 D50 2.06556 0.00000 0.00002 0.00008 0.00010 2.06566 D51 -1.06411 0.00000 -0.00000 0.00010 0.00010 -1.06400 D52 -2.11251 -0.00001 0.00004 0.00001 0.00006 -2.11245 D53 1.04101 -0.00000 0.00003 0.00003 0.00006 1.04107 D54 1.02823 -0.00001 -0.00003 0.00019 0.00015 1.02839 D55 3.12197 -0.00001 -0.00006 0.00021 0.00015 3.12212 D56 -1.07515 -0.00002 -0.00001 0.00010 0.00009 -1.07505 D57 -1.13132 0.00001 -0.00006 0.00038 0.00032 -1.13100 D58 0.96242 0.00001 -0.00009 0.00040 0.00031 0.96273 D59 3.04849 0.00001 -0.00003 0.00029 0.00026 3.04875 D60 3.10135 0.00001 -0.00011 0.00041 0.00030 3.10165 D61 -1.08810 0.00001 -0.00014 0.00043 0.00029 -1.08781 D62 0.99797 -0.00000 -0.00008 0.00032 0.00024 0.99821 D63 2.32257 0.00000 -0.00091 0.00050 -0.00041 2.32216 D64 -0.84188 0.00000 -0.00086 0.00042 -0.00044 -0.84232 D65 -1.78806 0.00001 -0.00090 0.00041 -0.00050 -1.78855 D66 1.33068 0.00000 -0.00086 0.00033 -0.00053 1.33015 D67 0.27007 0.00000 -0.00088 0.00040 -0.00048 0.26959 D68 -2.89438 0.00000 -0.00084 0.00032 -0.00051 -2.89489 D69 -0.01244 0.00001 -0.00004 0.00049 0.00045 -0.01199 D70 -3.13663 0.00001 -0.00000 0.00021 0.00021 -3.13642 D71 3.10468 0.00001 0.00003 0.00021 0.00025 3.10493 D72 -0.01951 -0.00000 0.00007 -0.00007 0.00000 -0.01951 D73 2.86217 0.00000 0.00098 0.00039 0.00136 2.86353 D74 -0.28297 0.00001 0.00096 0.00043 0.00139 -0.28158 D75 -0.29774 0.00001 0.00093 0.00069 0.00162 -0.29612 D76 2.84031 0.00001 0.00092 0.00073 0.00165 2.84195 D77 3.12640 0.00000 0.00003 0.00005 0.00007 3.12647 D78 -0.03356 0.00000 0.00005 0.00013 0.00018 -0.03338 D79 -0.01171 0.00000 0.00004 0.00001 0.00005 -0.01166 D80 3.11152 0.00000 0.00006 0.00010 0.00016 3.11167 D81 -3.12828 -0.00000 -0.00002 -0.00005 -0.00007 -3.12836 D82 0.00635 -0.00000 -0.00002 -0.00006 -0.00008 0.00628 D83 0.00986 -0.00000 -0.00003 -0.00002 -0.00005 0.00981 D84 -3.13869 -0.00000 -0.00003 -0.00002 -0.00005 -3.13874 D85 0.00558 -0.00000 -0.00003 0.00001 -0.00001 0.00557 D86 3.13766 0.00000 0.00001 0.00003 0.00004 3.13769 D87 -3.11789 -0.00000 -0.00005 -0.00007 -0.00012 -3.11802 D88 0.01418 -0.00000 -0.00002 -0.00006 -0.00007 0.01411 D89 3.14159 0.00000 0.00004 -0.00004 -0.00001 3.14158 D90 0.00257 0.00000 0.00001 -0.00003 -0.00002 0.00255 D91 0.00947 -0.00000 0.00000 -0.00006 -0.00006 0.00941 D92 -3.12954 -0.00000 -0.00003 -0.00004 -0.00007 -3.12961 D93 3.13979 -0.00000 -0.00003 0.00004 0.00001 3.13980 D94 -0.00012 0.00000 -0.00003 0.00004 0.00001 -0.00011 D95 -0.00439 -0.00000 -0.00000 0.00002 0.00002 -0.00437 D96 3.13889 -0.00000 -0.00000 0.00002 0.00002 3.13891 D97 -0.00193 0.00000 0.00001 0.00000 0.00001 -0.00191 D98 -3.13654 0.00000 0.00001 0.00001 0.00002 -3.13652 D99 3.13798 0.00000 0.00001 0.00000 0.00001 3.13799 D100 0.00337 -0.00000 0.00001 0.00000 0.00002 0.00338 D101 -3.13218 0.00000 -0.00002 -0.00001 -0.00003 -3.13221 D102 0.00744 0.00000 -0.00005 0.00008 0.00003 0.00747 D103 -0.00175 -0.00000 -0.00000 -0.00003 -0.00003 -0.00178 D104 3.13787 0.00000 -0.00003 0.00006 0.00003 3.13790 D105 -0.00887 -0.00000 -0.00002 0.00008 0.00006 -0.00881 D106 3.13216 0.00000 0.00001 0.00002 0.00004 3.13220 D107 -3.13894 0.00000 -0.00004 0.00010 0.00006 -3.13889 D108 0.00209 0.00000 -0.00000 0.00004 0.00004 0.00213 D109 -3.14094 0.00000 -0.00000 0.00001 0.00001 -3.14093 D110 0.00072 -0.00000 0.00002 -0.00003 -0.00002 0.00070 D111 0.00263 -0.00000 0.00003 -0.00008 -0.00005 0.00259 D112 -3.13889 -0.00000 0.00005 -0.00012 -0.00007 -3.13896 D113 -3.14138 0.00000 -0.00001 0.00004 0.00002 -3.14136 D114 -0.00060 -0.00000 0.00002 -0.00004 -0.00002 -0.00063 D115 0.00014 0.00000 -0.00003 0.00008 0.00005 0.00020 D116 3.14092 0.00000 0.00000 0.00000 0.00000 3.14093 D117 0.00011 -0.00000 0.00003 -0.00007 -0.00004 0.00007 D118 -3.14068 -0.00000 0.00004 -0.00010 -0.00005 -3.14073 D119 -3.14066 0.00000 -0.00001 0.00001 0.00001 -3.14065 D120 0.00173 -0.00000 0.00001 -0.00002 -0.00000 0.00173 D121 3.13976 0.00000 0.00003 -0.00005 -0.00002 3.13973 D122 -0.00129 -0.00000 -0.00001 0.00000 -0.00001 -0.00129 D123 -0.00262 0.00000 0.00001 -0.00002 -0.00001 -0.00263 D124 3.13952 -0.00000 -0.00003 0.00003 0.00001 3.13953 Item Value Threshold Converged? Maximum Force 0.000104 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.003851 0.001800 NO RMS Displacement 0.000665 0.001200 YES Predicted change in Energy=-1.849102D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.938889 8.044032 6.736161 2 9 0 -2.015225 10.798590 2.734957 3 9 0 2.400420 9.325112 -0.079811 4 8 0 1.116054 8.457646 4.460481 5 7 0 1.105685 11.276533 5.077707 6 7 0 2.080847 11.092345 6.007392 7 7 0 2.661757 12.741259 4.572733 8 7 0 -0.476142 7.367723 6.510343 9 7 0 3.721834 4.062332 11.978870 10 6 0 2.987410 11.989091 5.660410 11 6 0 1.475720 12.265899 4.235359 12 6 0 -0.103996 10.470510 5.094634 13 6 0 -0.040502 9.215882 4.165333 14 6 0 -1.336209 8.346909 4.388909 15 6 0 -1.378089 7.114193 3.462993 16 6 0 -1.447056 7.904648 5.829002 17 6 0 -2.154920 7.324776 8.095403 18 6 0 -0.847298 7.036364 7.801845 19 6 0 2.955995 4.568468 11.276079 20 6 0 0.134220 6.412641 8.706829 21 6 0 -0.082262 6.363536 10.093369 22 6 0 0.836310 5.759708 10.937613 23 6 0 2.005927 5.192218 10.408930 24 6 0 2.237692 5.243681 9.027133 25 6 0 1.310805 5.848559 8.190440 26 6 0 0.075051 9.647124 2.698852 27 6 0 1.196800 9.288418 1.944446 28 6 0 1.299409 9.691028 0.623570 29 6 0 0.328507 10.449454 -0.008581 30 6 0 -0.794040 10.815751 0.729026 31 6 0 -0.895009 10.412705 2.049635 32 1 0 3.907796 12.108670 6.211339 33 1 0 0.861986 12.603124 3.414799 34 1 0 0.968809 8.014783 5.315469 35 1 0 -2.199217 8.976593 4.166101 36 1 0 -2.699909 7.141187 9.007215 37 1 0 -0.967893 6.815140 10.523132 38 1 0 0.659580 5.731532 12.005502 39 1 0 3.140371 4.808956 8.616333 40 1 0 1.491891 5.881578 7.124512 41 1 0 1.980413 8.698957 2.397928 42 1 0 0.447541 10.744061 -1.043066 43 1 0 -1.588012 11.407429 0.291417 44 1 0 -0.948501 11.102317 4.820790 45 1 0 -0.235577 10.147882 6.126018 46 1 0 -0.507779 6.477548 3.626881 47 1 0 -2.277895 6.527839 3.660308 48 1 0 -1.393766 7.418280 2.415221 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.944732 0.000000 3 F 8.752534 5.439851 0.000000 4 O 4.668229 4.273449 4.797536 0.000000 5 N 5.436737 3.931537 5.664307 2.885689 0.000000 6 N 5.917860 5.250993 6.346596 3.203966 1.359846 7 N 7.623096 5.387536 5.777934 4.555342 2.195856 8 N 2.563886 5.328523 7.452255 2.815129 4.453472 9 N 9.365104 12.796130 13.223267 9.090382 10.320610 10 C 7.200121 5.916242 6.355429 4.172877 2.094796 11 C 6.600525 4.073192 5.303205 3.831818 1.351044 12 C 4.076644 3.054261 5.861648 2.437683 1.453715 13 C 4.047596 2.906969 4.898089 1.414092 2.528329 14 C 2.858305 3.034363 5.906669 2.455806 3.875563 15 C 3.743571 3.809298 5.631762 3.003431 5.108963 16 C 1.751552 4.274439 7.192694 2.957734 4.295409 17 C 1.726116 6.389153 9.570088 5.019494 5.945958 18 C 2.554571 6.418080 8.826468 4.127893 5.405007 19 C 8.212191 11.682389 12.324389 8.059991 9.318885 20 C 3.998621 7.714915 9.530120 4.814303 6.145870 21 C 4.717545 8.806376 10.882473 6.127861 7.120788 22 C 6.092821 10.040177 11.685126 7.022133 8.052728 23 C 6.787731 10.319445 11.280520 6.843898 8.139488 24 C 6.315656 9.409346 9.981031 5.695783 7.298952 25 C 4.999493 8.082548 9.037186 4.556079 6.260518 26 C 5.287116 2.386720 3.637582 2.366830 3.062046 27 C 6.450810 3.636293 2.355348 2.650874 3.711903 28 C 7.618368 4.083068 1.356785 4.034444 4.731880 29 C 7.871052 3.625186 2.358398 4.955809 5.211370 30 C 6.954744 2.348477 3.616739 4.809665 4.767840 31 C 5.634853 1.368742 4.071517 3.698488 3.730709 32 H 7.979588 6.991690 7.042652 4.918262 3.135188 33 H 6.801721 3.463650 5.032340 4.282872 2.141143 34 H 4.158044 4.828362 5.733718 0.974070 3.273267 35 H 2.832312 2.324155 6.269441 3.368529 4.128332 36 H 2.455591 7.292914 10.646921 6.080084 6.857453 37 H 4.442539 8.810246 11.404731 6.617884 7.338692 38 H 6.786944 10.898287 12.727888 8.035385 8.884841 39 H 7.138499 9.851216 9.826806 5.889134 7.647966 40 H 4.945588 7.466262 8.036518 3.724841 5.783088 41 H 6.591564 4.526276 2.589917 2.249327 3.819720 42 H 8.903618 4.510171 2.599040 5.996969 6.179040 43 H 7.394054 2.554229 4.514581 5.778780 5.493788 44 H 4.121091 2.362382 6.195935 3.374388 2.077507 45 H 3.479419 3.884567 6.792477 2.730901 2.042497 46 H 4.246386 4.662545 5.505071 2.693049 5.266728 47 H 3.492366 4.377737 6.610587 3.985389 6.000644 48 H 4.631359 3.451801 4.925144 3.400378 5.312456 6 7 8 9 10 6 N 0.000000 7 N 2.261553 0.000000 8 N 4.545763 6.517333 0.000000 9 N 9.368696 11.458551 7.645482 0.000000 10 C 1.321517 1.361928 5.837432 10.163455 0.000000 11 C 2.209866 1.321542 5.742598 11.502413 2.095853 12 C 2.448130 3.616361 3.430745 10.153542 3.490412 13 C 3.378522 4.460544 3.017374 10.087894 4.369690 14 C 4.672599 5.943723 2.489779 10.077148 5.794471 15 C 5.853537 7.015393 3.188123 10.384760 6.902959 16 C 4.758081 6.469417 1.301994 8.905150 6.031217 17 C 6.041199 8.059024 2.309233 7.762802 7.357213 18 C 5.314609 7.435486 1.384028 6.867996 6.619685 19 C 8.431247 10.574306 6.505970 1.156113 9.306040 20 C 5.742469 7.970608 2.471694 5.394551 6.965498 21 C 6.613311 8.870311 3.741872 4.829265 7.792360 22 C 7.368376 9.622162 4.889679 3.505930 8.442826 23 C 7.361430 9.564483 5.108079 2.585670 8.349206 24 C 6.584095 8.731276 4.267397 3.508706 7.576111 25 C 5.732012 7.900772 2.885094 4.832791 6.849686 26 C 4.130171 4.447038 4.475147 11.428371 4.768382 27 C 4.532463 4.579967 5.228309 11.592128 4.930345 28 C 5.617818 5.172600 6.573007 12.903225 5.787936 29 C 6.298883 5.628930 7.255404 14.000320 6.448077 30 C 6.016862 5.515813 6.738960 13.876627 6.324131 31 C 4.998147 4.943559 5.417128 12.658285 5.531353 32 H 2.100537 2.153558 6.464124 9.901644 1.079321 33 H 3.238767 2.144544 6.227551 12.428482 3.152337 34 H 3.344663 5.075165 1.983506 8.222039 4.470890 35 H 5.117197 6.161747 3.324593 10.965773 6.181359 36 H 6.889572 8.931568 3.351243 7.716791 8.188337 37 H 6.926846 9.148797 4.080397 5.629446 8.127746 38 H 8.169189 10.411102 5.844978 3.487741 9.210648 39 H 6.885503 8.916345 4.905267 3.493165 7.766288 40 H 5.361616 7.411841 2.541454 5.643323 6.456151 41 H 4.332046 4.640497 4.971800 10.785420 4.741604 42 H 7.245547 6.358360 8.325072 14.997910 7.275824 43 H 6.799425 6.178132 7.498702 14.789912 7.078058 44 H 3.253471 3.972610 4.126124 11.073009 4.121010 45 H 2.504376 4.187224 2.816888 9.324746 3.740920 46 H 5.802083 7.083408 3.017908 9.668434 6.835839 47 H 6.733658 7.989948 3.474827 10.548647 7.845324 48 H 6.202852 7.031090 4.196976 11.353199 7.114651 11 12 13 14 15 11 C 0.000000 12 C 2.541117 0.000000 13 C 3.406821 1.562602 0.000000 14 C 4.825868 2.554620 1.576058 0.000000 15 C 5.939767 3.943403 2.588342 1.542291 0.000000 16 C 5.486604 2.987768 2.542739 1.510546 2.495510 17 C 7.245425 4.806927 4.846906 3.931048 4.701812 18 C 6.742719 4.435634 4.315720 3.688454 4.371891 19 C 10.536290 9.077880 9.007783 8.951690 9.290281 20 C 7.486941 5.437922 5.339838 4.954592 5.502460 21 C 8.460583 6.469548 6.578695 6.168226 6.797392 22 C 9.362669 7.564141 7.653608 7.368784 7.912530 23 C 9.403779 7.781638 7.704560 7.573811 7.961884 24 C 8.535411 6.947502 6.678746 6.626908 6.894370 25 C 7.540034 5.740044 5.419076 5.263086 5.583971 26 C 3.343756 2.539645 1.532935 2.557051 3.018487 27 C 3.767156 3.607367 2.543327 3.643895 3.696389 28 C 4.439151 4.750532 3.816440 4.788624 4.676686 29 C 4.756741 5.121553 4.368000 5.150718 5.107666 30 C 4.421437 4.433271 3.864661 4.447907 4.638666 31 C 3.719149 3.146595 2.576576 3.151884 3.620928 32 H 3.137550 4.474938 5.305037 6.706094 7.774238 33 H 1.078753 2.881494 3.584856 4.888386 5.928627 34 H 4.415380 2.688917 1.945292 2.506378 3.122605 35 H 4.932493 2.735675 2.171937 1.091296 2.153403 36 H 8.152861 5.755992 5.900900 4.964090 5.699678 37 H 8.672837 6.601260 6.858952 6.333298 7.078365 38 H 10.185243 8.414337 8.608081 8.296738 8.890350 39 H 8.807383 7.414950 7.024980 7.101267 7.231010 40 H 7.007640 5.265507 4.714080 4.643224 4.812780 41 H 4.044001 3.841274 2.734050 3.884318 3.863337 42 H 5.588820 6.168499 5.449856 6.199552 6.067407 43 H 5.067356 5.113807 4.712208 5.120511 5.341801 44 H 2.751999 1.089660 2.193792 2.815868 4.234771 45 H 3.314985 1.088648 2.179670 2.733577 4.195271 46 H 6.148944 4.273300 2.829621 2.182085 1.090696 47 H 6.880816 4.725229 3.533632 2.174085 1.091969 48 H 5.919987 4.261322 2.850542 2.181996 1.091119 16 17 18 19 20 16 C 0.000000 17 C 2.444156 0.000000 18 C 2.237350 1.370852 0.000000 19 C 7.758067 6.620830 5.711905 0.000000 20 C 3.606717 2.538896 1.473568 4.238448 0.000000 21 C 4.735241 3.035088 2.507799 3.721839 1.404197 22 C 5.992698 4.413055 3.781194 2.454929 2.428096 23 C 6.344771 5.216595 4.282367 1.429560 2.808892 24 C 5.557531 4.949153 3.772559 2.455531 2.427686 25 C 4.172492 3.768222 2.493851 3.723769 1.403281 26 C 3.892412 6.284014 5.805801 10.376001 6.823574 27 C 4.898424 7.274901 6.599939 10.604342 7.424890 28 C 6.150670 8.565035 7.948788 11.935697 8.800259 29 C 6.611053 9.033580 8.604327 12.993585 9.606871 30 C 5.908528 8.264527 8.019437 12.819191 9.159387 31 C 4.569323 6.904635 6.670072 11.580700 7.834414 32 H 6.818682 7.949331 7.132245 9.133026 7.274070 33 H 5.765043 7.672726 7.290860 11.434172 8.176631 34 H 2.472296 4.238140 3.230730 7.166231 3.842489 35 H 2.116613 4.262614 4.337143 9.826473 5.712879 36 H 3.500507 1.078016 2.212707 6.614823 2.941649 37 H 4.842673 2.750024 2.732926 4.583816 2.162317 38 H 6.878191 5.074319 4.652312 2.675500 3.408983 39 H 6.196532 5.885646 4.639638 2.676953 3.408363 40 H 3.795862 4.040382 2.695202 4.593840 2.151517 41 H 4.914339 7.172905 6.321588 9.840440 6.959734 42 H 7.673139 10.098313 9.677606 14.006842 10.673322 43 H 6.553945 8.825625 8.721319 13.714307 9.936456 44 H 3.389710 5.142796 5.042708 9.980332 6.186004 45 H 2.566710 3.941102 3.586662 8.236451 4.555146 46 H 2.787148 4.837206 4.225858 8.611188 5.120766 47 H 2.699839 4.507804 4.411070 9.446307 5.594546 48 H 3.448665 5.731716 5.427725 10.274077 6.552127 21 22 23 24 25 21 C 0.000000 22 C 1.386049 0.000000 23 C 2.414974 1.403408 0.000000 24 C 2.788032 2.424889 1.402044 0.000000 25 C 2.413913 2.789265 2.415715 1.387462 0.000000 26 C 8.092315 9.141591 9.111519 8.007150 6.790708 27 C 8.751907 9.667409 9.438275 8.222397 7.131484 28 C 10.132044 11.047589 10.793134 9.554012 8.486591 29 C 10.904716 11.919343 11.788842 10.601376 9.452888 30 C 10.393255 11.508122 11.539692 10.444996 9.207392 31 C 9.042011 10.180569 10.273594 9.231365 7.962822 32 H 7.999830 8.490054 8.311088 7.605657 7.060467 33 H 9.188436 10.169844 10.254170 9.356936 8.284464 34 H 5.163303 6.058995 5.914883 4.802657 3.615930 35 H 6.814842 8.088025 8.424824 7.566401 6.188712 36 H 2.938800 4.259080 5.282819 5.289691 4.292299 37 H 1.083044 2.130934 3.389768 3.870823 3.401205 38 H 2.146163 1.082781 2.156978 3.405748 3.872013 39 H 3.870881 3.406019 2.155750 1.082853 2.146968 40 H 3.394753 3.870966 3.395122 2.140817 1.081705 41 H 8.302326 9.103536 8.744943 7.480072 6.490480 42 H 11.978725 12.981971 12.821846 11.613256 10.486601 43 H 11.125934 12.292908 12.406020 11.355199 10.084580 44 H 7.141883 8.315320 8.653625 7.884717 6.637844 45 H 5.484948 6.599732 6.922881 6.211659 5.013713 46 H 6.481476 7.467843 7.346223 6.182456 4.952671 47 H 6.799417 7.952828 8.104253 7.130386 5.819131 48 H 7.860437 8.964109 8.967310 7.850716 6.567487 26 27 28 29 30 26 C 0.000000 27 C 1.398613 0.000000 28 C 2.409933 1.384680 0.000000 29 C 2.835166 2.432334 1.384729 0.000000 30 C 2.449740 2.788088 2.378792 1.392246 0.000000 31 C 1.395928 2.377130 2.714765 2.394701 1.384431 32 H 5.752105 5.788756 6.623583 7.365576 7.337211 33 H 3.141621 3.641608 4.057413 4.079513 3.626362 34 H 3.210922 3.610806 4.993297 5.889237 5.655839 35 H 2.788319 4.070124 5.029943 5.097712 4.143731 36 H 7.333182 8.347313 9.632328 10.069781 9.255440 37 H 8.386132 9.186775 10.555222 11.216321 10.581097 38 H 10.113717 10.684798 12.067949 12.911491 12.454767 39 H 8.235328 8.267837 9.545053 10.682272 10.666339 40 H 5.981073 6.206990 7.537321 8.549852 8.394867 41 H 2.149414 1.080352 2.143903 3.403575 3.868287 42 H 3.917138 3.406686 2.147610 1.082184 2.164942 43 H 3.414704 3.870128 3.375435 2.163506 1.082579 44 H 2.769091 4.020683 4.966034 5.037837 4.104693 45 H 3.477458 4.502879 5.730779 6.167855 5.466759 46 H 3.353676 3.692853 4.755235 5.449036 5.224894 47 H 4.023766 4.757991 5.659032 5.969350 5.401891 48 H 2.684327 3.229563 3.953301 4.246063 3.840017 31 32 33 34 35 31 C 0.000000 32 H 6.577463 0.000000 33 H 3.122282 4.164383 0.000000 34 H 4.459766 5.118607 4.967578 0.000000 35 H 2.871028 7.161600 4.804908 3.504642 0.000000 36 H 7.897367 8.726659 8.590399 5.277466 5.201518 37 H 9.205864 8.389598 9.347599 5.684163 6.826411 38 H 11.110779 9.208210 11.002724 7.075691 8.953176 39 H 9.529313 7.723909 9.643446 5.088095 8.104626 40 H 7.209908 6.741451 7.703112 2.845491 5.652928 41 H 3.365456 5.466539 4.186577 3.162828 4.546737 42 H 3.387778 8.152418 4.847725 6.939138 6.104480 43 H 2.135665 8.108091 4.145805 6.579399 4.614728 44 H 2.856173 5.150728 2.739908 3.667922 2.551786 45 H 4.137859 4.584704 3.818843 2.580241 3.011491 46 H 4.257125 7.608303 6.280439 2.719326 3.065444 47 H 4.427055 8.712991 6.843114 3.935944 2.501682 48 H 3.057611 8.032237 5.741966 3.788009 2.478440 36 37 38 39 40 36 H 0.000000 37 H 2.324692 0.000000 38 H 4.718371 2.453630 0.000000 39 H 6.300870 4.953634 4.300225 0.000000 40 H 4.764701 4.297987 4.953718 2.468508 0.000000 41 H 8.247104 8.846480 10.141779 7.426046 5.524208 42 H 11.130825 12.297024 13.979826 11.652501 9.562622 43 H 9.767409 11.232171 13.209364 11.627626 9.311930 44 H 6.023631 7.134211 9.113251 8.410197 6.206349 45 H 4.838847 5.565794 7.407685 6.789906 4.709829 46 H 5.847551 6.919823 8.492383 6.402174 4.072749 47 H 5.398491 6.992639 8.882856 7.541508 5.160393 48 H 6.725858 8.141459 9.951625 8.112999 5.732878 41 42 43 44 45 41 H 0.000000 42 H 4.286326 0.000000 43 H 4.950442 2.522772 0.000000 44 H 4.497214 6.038384 4.584462 0.000000 45 H 4.572598 7.226191 6.120304 1.767152 0.000000 46 H 3.554726 6.397200 6.049459 4.796681 4.448723 47 H 4.943738 6.879407 5.969570 4.903045 4.832753 48 H 3.609088 5.139161 4.523449 4.422346 4.749962 46 47 48 46 H 0.000000 47 H 1.771146 0.000000 48 H 1.771460 1.767713 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): 0.2264481 0.0706519 0.0648508 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 3101.1754706439 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 : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.04D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.36D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-104892.chk" B after Tr= -0.000785 -0.000051 0.000262 Rot= 1.000000 0.000007 -0.000006 0.000021 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 198. Iteration 1 A*A^-1 deviation from orthogonality is 2.85D-15 for 3542 3363. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 725. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3645 149. Error on total polarization charges = 0.01062 SCF Done: E(RB3LYP) = -1795.81342383 A.U. after 9 cycles NFock= 9 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 -0.000020016 0.000011166 0.000009701 2 9 0.000005983 -0.000008328 -0.000003193 3 9 0.000017061 -0.000003211 -0.000004902 4 8 0.000024887 -0.000001080 -0.000029361 5 7 0.000011962 0.000042420 -0.000009494 6 7 0.000006314 -0.000010508 0.000021019 7 7 0.000011417 0.000027941 -0.000024989 8 7 -0.000018720 0.000009896 0.000006870 9 7 0.000042211 -0.000004332 0.000003686 10 6 -0.000039741 -0.000027448 0.000009170 11 6 0.000013251 -0.000010900 -0.000000209 12 6 -0.000019589 -0.000033505 0.000001182 13 6 0.000011405 0.000026257 -0.000020834 14 6 -0.000051545 -0.000004320 -0.000013151 15 6 0.000016424 -0.000000723 -0.000001175 16 6 0.000042139 -0.000017939 -0.000008949 17 6 0.000000495 -0.000001891 -0.000028138 18 6 0.000011240 -0.000005101 0.000013210 19 6 -0.000067032 0.000001359 0.000011257 20 6 -0.000001578 0.000000617 -0.000005216 21 6 -0.000007935 -0.000000052 -0.000010722 22 6 0.000018472 -0.000010033 0.000024190 23 6 0.000016108 0.000006587 -0.000018047 24 6 0.000018560 -0.000009391 0.000006080 25 6 -0.000009409 0.000010245 -0.000001002 26 6 -0.000019256 0.000003394 0.000009180 27 6 -0.000009359 0.000014043 0.000000588 28 6 0.000003714 -0.000001635 0.000017108 29 6 -0.000016166 0.000002308 0.000003386 30 6 0.000006846 -0.000002767 -0.000012329 31 6 0.000002343 0.000002043 0.000031848 32 1 -0.000003797 0.000002189 -0.000002309 33 1 -0.000007633 0.000000463 0.000009795 34 1 0.000003451 -0.000006741 0.000032104 35 1 0.000001472 -0.000001696 0.000002915 36 1 0.000001328 0.000000581 -0.000004198 37 1 0.000002557 -0.000007523 -0.000002233 38 1 0.000000707 -0.000000309 -0.000007415 39 1 -0.000005842 0.000004603 0.000001777 40 1 -0.000000985 0.000000055 0.000002104 41 1 0.000007450 -0.000005501 -0.000003673 42 1 -0.000001716 0.000003337 -0.000001969 43 1 0.000004338 0.000000005 -0.000002324 44 1 0.000004653 0.000002736 0.000001173 45 1 0.000003890 0.000003475 -0.000004841 46 1 -0.000004054 -0.000003889 -0.000004976 47 1 -0.000004042 0.000000067 -0.000000054 48 1 -0.000002265 0.000003033 0.000007359 ------------------------------------------------------------------- Cartesian Forces: Max 0.000067032 RMS 0.000015018 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000048872 RMS 0.000008684 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= -1.00D-07 DEPred=-1.85D-07 R= 5.42D-01 Trust test= 5.42D-01 RLast= 4.28D-03 DXMaxT set to 3.06D-01 ITU= 0 0 0 1 1 1 1 -1 1 0 Eigenvalues --- 0.00148 0.00233 0.00288 0.00656 0.00868 Eigenvalues --- 0.00933 0.01017 0.01259 0.01547 0.01563 Eigenvalues --- 0.01751 0.01772 0.01906 0.02031 0.02049 Eigenvalues --- 0.02057 0.02117 0.02121 0.02143 0.02155 Eigenvalues --- 0.02158 0.02161 0.02188 0.02195 0.02202 Eigenvalues --- 0.02227 0.02232 0.02249 0.02256 0.02282 Eigenvalues --- 0.02297 0.02324 0.02428 0.02476 0.02508 Eigenvalues --- 0.02844 0.04232 0.04379 0.04738 0.05060 Eigenvalues --- 0.05428 0.05470 0.05583 0.05686 0.05985 Eigenvalues --- 0.06924 0.07891 0.08240 0.09747 0.12856 Eigenvalues --- 0.15636 0.15831 0.15962 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16006 0.16025 0.16101 0.16339 0.17385 Eigenvalues --- 0.18450 0.19146 0.20606 0.22035 0.22203 Eigenvalues --- 0.22397 0.22897 0.22997 0.23614 0.23794 Eigenvalues --- 0.24084 0.24288 0.24647 0.24956 0.24995 Eigenvalues --- 0.25001 0.25019 0.25185 0.25284 0.25748 Eigenvalues --- 0.26060 0.27101 0.28306 0.28685 0.29406 Eigenvalues --- 0.29912 0.32156 0.33038 0.34579 0.34687 Eigenvalues --- 0.34744 0.34811 0.35006 0.35011 0.35399 Eigenvalues --- 0.35596 0.35645 0.35675 0.35705 0.35728 Eigenvalues --- 0.35774 0.35917 0.36123 0.36228 0.36350 Eigenvalues --- 0.37552 0.37629 0.40979 0.41470 0.42157 Eigenvalues --- 0.42596 0.42891 0.43573 0.45196 0.45580 Eigenvalues --- 0.46222 0.46390 0.46429 0.46810 0.47106 Eigenvalues --- 0.47778 0.48184 0.48567 0.49350 0.50902 Eigenvalues --- 0.51158 0.51279 0.53278 0.53990 0.58826 Eigenvalues --- 0.63376 0.64339 1.30588 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-1.41331638D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.01400 0.13836 -0.07684 -0.12391 0.04764 RFO-DIIS coefs: -0.02211 0.00372 0.00622 0.01808 -0.00517 Iteration 1 RMS(Cart)= 0.00054662 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30995 0.00001 0.00000 0.00002 0.00002 3.30997 R2 3.26189 -0.00001 -0.00001 -0.00001 -0.00002 3.26186 R3 2.58655 -0.00001 0.00000 -0.00001 -0.00001 2.58654 R4 2.56395 0.00002 -0.00003 0.00004 0.00001 2.56396 R5 2.67225 0.00003 -0.00002 0.00006 0.00004 2.67229 R6 1.84073 0.00003 -0.00003 0.00006 0.00003 1.84075 R7 2.56974 -0.00000 0.00001 -0.00002 -0.00001 2.56973 R8 2.55310 -0.00000 0.00001 -0.00000 0.00000 2.55311 R9 2.74712 0.00001 0.00001 0.00002 0.00003 2.74715 R10 2.49730 -0.00002 0.00000 -0.00002 -0.00002 2.49729 R11 2.57367 0.00002 -0.00000 0.00003 0.00003 2.57370 R12 2.49735 -0.00000 0.00001 -0.00002 -0.00001 2.49735 R13 2.46041 -0.00000 -0.00000 0.00001 0.00001 2.46042 R14 2.61543 0.00000 0.00000 0.00000 0.00000 2.61544 R15 2.18474 0.00003 0.00000 0.00002 0.00002 2.18476 R16 2.03962 -0.00000 0.00000 -0.00001 -0.00001 2.03961 R17 2.03855 -0.00000 -0.00000 -0.00001 -0.00001 2.03854 R18 2.95289 -0.00001 0.00003 -0.00004 -0.00001 2.95288 R19 2.05916 -0.00000 -0.00002 0.00000 -0.00002 2.05914 R20 2.05725 -0.00001 -0.00000 -0.00002 -0.00002 2.05723 R21 2.97832 0.00003 -0.00002 0.00011 0.00009 2.97841 R22 2.89683 -0.00003 0.00006 -0.00010 -0.00004 2.89679 R23 2.91451 -0.00000 -0.00001 -0.00000 -0.00001 2.91450 R24 2.85452 -0.00000 -0.00002 0.00001 -0.00001 2.85451 R25 2.06225 -0.00000 -0.00001 -0.00000 -0.00002 2.06224 R26 2.06112 -0.00000 -0.00000 -0.00001 -0.00001 2.06111 R27 2.06352 0.00000 -0.00001 0.00001 0.00000 2.06352 R28 2.06192 -0.00001 0.00001 -0.00002 -0.00001 2.06190 R29 2.59053 0.00000 0.00001 -0.00000 0.00001 2.59054 R30 2.03715 -0.00000 0.00000 -0.00001 -0.00001 2.03715 R31 2.78464 0.00001 -0.00000 0.00002 0.00002 2.78466 R32 2.70148 -0.00001 -0.00002 -0.00001 -0.00003 2.70145 R33 2.65355 0.00000 0.00002 0.00000 0.00002 2.65357 R34 2.65182 -0.00000 0.00003 -0.00001 0.00002 2.65184 R35 2.61925 0.00002 -0.00002 0.00003 0.00001 2.61926 R36 2.04666 -0.00001 -0.00000 -0.00001 -0.00002 2.04664 R37 2.65206 -0.00001 0.00003 -0.00002 0.00001 2.65206 R38 2.04616 -0.00001 0.00000 -0.00002 -0.00001 2.04615 R39 2.64948 -0.00000 0.00001 -0.00000 0.00001 2.64949 R40 2.62192 0.00002 -0.00001 0.00003 0.00001 2.62194 R41 2.04630 -0.00001 0.00001 -0.00002 -0.00001 2.04629 R42 2.04413 -0.00000 -0.00000 -0.00001 -0.00001 2.04412 R43 2.64299 -0.00000 0.00000 -0.00001 -0.00000 2.64299 R44 2.63792 -0.00002 0.00001 -0.00004 -0.00003 2.63789 R45 2.61667 -0.00001 0.00001 -0.00002 -0.00001 2.61666 R46 2.04157 0.00001 -0.00000 0.00002 0.00001 2.04158 R47 2.61676 0.00001 0.00001 0.00002 0.00002 2.61678 R48 2.63096 -0.00001 -0.00002 -0.00000 -0.00002 2.63094 R49 2.04503 0.00000 0.00000 0.00000 0.00001 2.04504 R50 2.61620 0.00001 -0.00000 0.00002 0.00002 2.61621 R51 2.04578 -0.00000 -0.00000 -0.00000 -0.00001 2.04577 A1 1.55864 -0.00001 0.00000 -0.00003 -0.00003 1.55861 A2 1.87901 0.00001 -0.00001 0.00004 0.00004 1.87904 A3 1.90608 0.00002 -0.00004 0.00007 0.00004 1.90611 A4 2.11025 -0.00002 0.00003 -0.00008 -0.00005 2.11020 A5 2.26685 0.00001 0.00001 0.00001 0.00002 2.26687 A6 1.79315 -0.00002 0.00008 -0.00013 -0.00005 1.79309 A7 1.79242 -0.00002 0.00007 -0.00011 -0.00005 1.79238 A8 1.96825 0.00001 -0.00003 0.00004 0.00000 1.96826 A9 2.00471 0.00002 -0.00009 0.00015 0.00006 2.00477 A10 2.12485 -0.00001 0.00004 -0.00007 -0.00003 2.12483 A11 2.15360 -0.00001 0.00005 -0.00008 -0.00003 2.15357 A12 1.92842 0.00000 -0.00002 0.00002 0.00000 1.92842 A13 2.14999 -0.00001 -0.00002 -0.00003 -0.00005 2.14994 A14 2.20475 0.00000 0.00004 0.00001 0.00004 2.20479 A15 1.98716 -0.00001 -0.00001 -0.00001 -0.00002 1.98714 A16 1.89706 -0.00000 0.00003 -0.00005 -0.00002 1.89704 A17 1.85035 -0.00000 0.00005 -0.00002 0.00002 1.85037 A18 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0.00000 -0.00001 0.00003 0.00003 3.14095 D117 0.00007 -0.00000 0.00001 -0.00005 -0.00003 0.00004 D118 -3.14073 -0.00000 0.00002 -0.00007 -0.00005 -3.14078 D119 -3.14065 0.00000 -0.00001 0.00003 0.00002 -3.14063 D120 0.00173 0.00000 0.00000 -0.00000 0.00000 0.00173 D121 3.13973 0.00000 0.00002 0.00003 0.00005 3.13978 D122 -0.00129 -0.00000 0.00003 -0.00008 -0.00005 -0.00134 D123 -0.00263 0.00000 0.00001 0.00006 0.00007 -0.00256 D124 3.13953 -0.00000 0.00002 -0.00006 -0.00003 3.13950 Item Value Threshold Converged? Maximum Force 0.000049 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.002937 0.001800 NO RMS Displacement 0.000547 0.001200 YES Predicted change in Energy=-6.919362D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.939005 8.044056 6.736176 2 9 0 -2.015240 10.798370 2.735097 3 9 0 2.400628 9.325412 -0.079631 4 8 0 1.116032 8.457360 4.460505 5 7 0 1.105908 11.276382 5.077513 6 7 0 2.081230 11.092101 6.007003 7 7 0 2.661958 12.741015 4.572191 8 7 0 -0.476245 7.367703 6.510375 9 7 0 3.722675 4.063184 11.978523 10 6 0 2.987762 11.988779 5.659797 11 6 0 1.475817 12.265731 4.235087 12 6 0 -0.103795 10.470370 5.094683 13 6 0 -0.040465 9.215740 4.165385 14 6 0 -1.336353 8.346948 4.388955 15 6 0 -1.378510 7.114321 3.462944 16 6 0 -1.447152 7.904648 5.829034 17 6 0 -2.155031 7.324796 8.095398 18 6 0 -0.847412 7.036321 7.801870 19 6 0 2.955930 4.568676 11.276240 20 6 0 0.134091 6.412605 8.706894 21 6 0 -0.082832 6.362718 10.093349 22 6 0 0.835772 5.758976 10.937631 23 6 0 2.005854 5.192334 10.409058 24 6 0 2.238072 5.244545 9.027361 25 6 0 1.311143 5.849343 8.190645 26 6 0 0.075099 9.647065 2.698952 27 6 0 1.196902 9.288503 1.944562 28 6 0 1.299547 9.691198 0.623718 29 6 0 0.328566 10.449555 -0.008420 30 6 0 -0.794007 10.815747 0.729180 31 6 0 -0.894972 10.412645 2.049782 32 1 0 3.908283 12.108273 6.210512 33 1 0 0.861857 12.603013 3.414729 34 1 0 0.968817 8.014548 5.315541 35 1 0 -2.199293 8.976755 4.166273 36 1 0 -2.700024 7.141303 9.007223 37 1 0 -0.968863 6.813586 10.523039 38 1 0 0.658673 5.730198 12.005437 39 1 0 3.141098 4.810476 8.616647 40 1 0 1.492572 5.882940 7.124799 41 1 0 1.980537 8.699024 2.398000 42 1 0 0.447587 10.744232 -1.042891 43 1 0 -1.587990 11.407400 0.291566 44 1 0 -0.948321 11.102193 4.820977 45 1 0 -0.235220 10.147770 6.126085 46 1 0 -0.508399 6.477385 3.626743 47 1 0 -2.278499 6.528228 3.660208 48 1 0 -1.394140 7.418539 2.415217 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.944514 0.000000 3 F 8.752644 5.439870 0.000000 4 O 4.668278 4.273432 4.797555 0.000000 5 N 5.436949 3.931535 5.663808 2.885773 0.000000 6 N 5.918195 5.250972 6.345890 3.203923 1.359840 7 N 7.623322 5.387482 5.777031 4.555443 2.195858 8 N 2.563908 5.328292 7.452328 2.815078 4.453547 9 N 9.365230 12.795598 13.222630 9.089773 10.319964 10 C 7.200416 5.916162 6.354471 4.172840 2.094741 11 C 6.600654 4.073155 5.302598 3.831964 1.351046 12 C 4.076752 3.054316 5.861450 2.437698 1.453731 13 C 4.047634 2.906919 4.898073 1.414114 2.528318 14 C 2.858265 3.034074 5.906833 2.455912 3.875608 15 C 3.743473 3.808859 5.632109 3.003602 5.109004 16 C 1.751561 4.274201 7.192795 2.957748 4.295520 17 C 1.726104 6.388903 9.570141 5.019463 5.946124 18 C 2.554602 6.417867 8.826538 4.127855 5.405155 19 C 8.212229 11.682155 12.324395 8.059860 9.318805 20 C 3.998660 7.714721 9.530197 4.814255 6.145988 21 C 4.717545 8.806423 10.882769 6.128110 7.121504 22 C 6.092844 10.040185 11.685388 7.022321 8.053305 23 C 6.787784 10.319231 11.280549 6.843791 8.139468 24 C 6.315767 9.408944 9.980842 5.695379 7.298367 25 C 4.999600 8.082122 9.037008 4.555631 6.259910 26 C 5.287120 2.386698 3.637591 2.366856 3.061829 27 C 6.450886 3.636276 2.355351 2.650906 3.711512 28 C 7.618434 4.083083 1.356790 4.034472 4.731447 29 C 7.871023 3.625187 2.358433 4.955828 5.211009 30 C 6.954659 2.348492 3.616762 4.809679 4.767584 31 C 5.634765 1.368737 4.071542 3.698494 3.730512 32 H 7.979946 6.991600 7.041537 4.918166 3.135129 33 H 6.801665 3.463570 5.032002 4.283070 2.141112 34 H 4.158142 4.828349 5.733788 0.974085 3.273380 35 H 2.832225 2.323881 6.269652 3.368638 4.128317 36 H 2.455551 7.292642 10.646966 6.080044 6.857595 37 H 4.442505 8.810530 11.405234 6.618391 7.339958 38 H 6.786924 10.898412 12.728270 8.035708 8.885737 39 H 7.138617 9.850651 9.826403 5.888478 7.646922 40 H 4.945738 7.465633 8.036106 3.723961 5.781878 41 H 6.591710 4.526270 2.589883 2.249377 3.819364 42 H 8.903585 4.510171 2.599094 5.996996 6.178666 43 H 7.393938 2.554272 4.514592 5.778800 5.493591 44 H 4.121045 2.362523 6.195835 3.374409 2.077501 45 H 3.479695 3.884655 6.792266 2.730847 2.042521 46 H 4.246277 4.662243 5.505534 2.693369 5.266981 47 H 3.492217 4.377128 6.610965 3.985582 6.000661 48 H 4.631259 3.451282 4.925514 3.400487 5.312345 6 7 8 9 10 6 N 0.000000 7 N 2.261603 0.000000 8 N 4.545900 6.517466 0.000000 9 N 9.367981 11.457907 7.645354 0.000000 10 C 1.321508 1.361945 5.837566 10.162748 0.000000 11 C 2.209891 1.321539 5.742661 11.501780 2.095825 12 C 2.448104 3.616382 3.430662 10.152890 3.490365 13 C 3.378443 4.460509 3.017304 10.087378 4.369573 14 C 4.672668 5.943727 2.489805 10.077001 5.794476 15 C 5.853612 7.015376 3.188278 10.384922 6.902959 16 C 4.758257 6.469535 1.301996 8.905065 6.031354 17 C 6.041514 8.059268 2.309212 7.763002 7.357527 18 C 5.314870 7.435727 1.384030 6.868018 6.619961 19 C 8.431194 10.574395 6.505986 1.156124 9.306094 20 C 5.742686 7.970863 2.471724 5.394560 6.965770 21 C 6.614262 8.871287 3.741988 4.829454 7.793426 22 C 7.369157 9.623027 4.889784 3.506192 8.443757 23 C 7.361456 9.564627 5.108110 2.585667 8.349329 24 C 6.583394 8.730709 4.267381 3.508421 7.575435 25 C 5.731304 7.900194 2.885045 4.832584 6.849009 26 C 4.129878 4.446728 4.475088 11.427816 4.768002 27 C 4.531934 4.579373 5.228340 11.591543 4.929670 28 C 5.617234 5.171846 6.573035 12.902623 5.787145 29 C 6.298413 5.628277 7.255357 13.999733 6.447420 30 C 6.016542 5.515350 6.738857 13.876067 6.323667 31 C 4.997904 4.943238 5.417000 12.657734 5.531007 32 H 2.100510 2.153551 6.464287 9.900902 1.079316 33 H 3.238767 2.144558 6.227521 12.427853 3.152315 34 H 3.344685 5.075311 1.983492 8.221457 4.470924 35 H 5.117212 6.161671 3.324568 10.965589 6.181298 36 H 6.889885 8.931804 3.351223 7.717157 8.188662 37 H 6.928444 9.150402 4.080588 5.629714 8.129491 38 H 8.170366 10.412389 5.845098 3.488233 9.212038 39 H 6.884212 8.915192 4.905198 3.492691 7.764953 40 H 5.360163 7.410565 2.541315 5.643006 6.454696 41 H 4.331496 4.639949 4.971903 10.784827 4.740919 42 H 7.245054 6.357651 8.325037 14.997328 7.275123 43 H 6.799178 6.177730 7.498581 14.789377 7.077671 44 H 3.253451 3.972625 4.125935 11.072323 4.120972 45 H 2.504373 4.187260 2.816833 9.324064 3.740903 46 H 5.802363 7.083650 3.018117 9.668639 6.836074 47 H 6.733767 7.989903 3.475095 10.549166 7.845348 48 H 6.202756 7.030876 4.197074 11.353283 7.114455 11 12 13 14 15 11 C 0.000000 12 C 2.541142 0.000000 13 C 3.406818 1.562595 0.000000 14 C 4.825851 2.554638 1.576106 0.000000 15 C 5.939732 3.943417 2.588388 1.542285 0.000000 16 C 5.486661 2.987776 2.542727 1.510541 2.495538 17 C 7.245543 4.806922 4.846862 3.930999 4.701799 18 C 6.742853 4.435597 4.315676 3.688468 4.372005 19 C 10.536282 9.077641 9.007655 8.951745 9.290601 20 C 7.487080 5.437841 5.339789 4.954643 5.502670 21 C 8.461335 6.469923 6.578928 6.168355 6.797496 22 C 9.363312 7.564394 7.653778 7.368913 7.912708 23 C 9.403819 7.781444 7.704459 7.573875 7.962189 24 C 8.534868 6.946909 6.678393 6.626932 6.894814 25 C 7.539469 5.739419 5.418690 5.263090 5.584403 26 C 3.343521 2.539560 1.532913 2.557071 3.018519 27 C 3.766720 3.607199 2.543310 3.644031 3.696661 28 C 4.438612 4.750369 3.816424 4.788735 4.676911 29 C 4.756262 5.121428 4.367966 5.150710 5.107667 30 C 4.421079 4.433204 3.864628 4.447815 4.638498 31 C 3.718888 3.146541 2.576537 3.151770 3.620744 32 H 3.137513 4.474883 5.304894 6.706105 7.774244 33 H 1.078747 2.881475 3.584869 4.888285 5.928517 34 H 4.415539 2.688929 1.945346 2.506564 3.122894 35 H 4.932396 2.735680 2.172016 1.091288 2.153373 36 H 8.152955 5.755958 5.900842 4.964028 5.699662 37 H 8.674139 6.602080 6.859449 6.333501 7.078361 38 H 10.186229 8.414815 8.608381 8.296886 8.890450 39 H 8.806364 7.414038 7.024416 7.101238 7.231543 40 H 7.006478 5.264435 4.713374 4.643167 4.813376 41 H 4.043640 3.841121 2.734062 3.884536 3.863754 42 H 5.588315 6.168374 5.449827 6.199545 6.067408 43 H 5.067051 5.113785 4.712185 5.120380 5.341541 44 H 2.752005 1.089651 2.193789 2.815775 4.234672 45 H 3.315008 1.088638 2.179668 2.733693 4.195384 46 H 6.149157 4.273462 2.829785 2.182140 1.090692 47 H 6.880720 4.725202 3.533655 2.174040 1.091969 48 H 5.919784 4.261244 2.850519 2.181954 1.091112 16 17 18 19 20 16 C 0.000000 17 C 2.444122 0.000000 18 C 2.237356 1.370855 0.000000 19 C 7.758086 6.620866 5.711911 0.000000 20 C 3.606744 2.538917 1.473580 4.238442 0.000000 21 C 4.735325 3.035030 2.507827 3.721813 1.404209 22 C 5.992780 4.413046 3.781231 2.454901 2.428121 23 C 6.344803 5.216645 4.282388 1.429544 2.808901 24 C 5.557546 4.949277 3.772599 2.455519 2.427714 25 C 4.172491 3.768341 2.493877 3.723752 1.403291 26 C 3.892387 6.283952 5.805755 10.375890 6.823531 27 C 4.898489 7.274915 6.599970 10.604299 7.424923 28 C 6.150725 8.565044 7.948816 11.935664 8.800295 29 C 6.611020 9.033507 8.604285 12.993511 9.606845 30 C 5.908435 8.264399 8.019343 12.819064 9.159309 31 C 4.569212 6.904494 6.669959 11.580542 7.834311 32 H 6.818847 7.949731 7.132584 9.133132 7.274413 33 H 5.764982 7.672669 7.290862 11.434119 8.176662 34 H 2.472379 4.238135 3.230704 7.166072 3.842429 35 H 2.116578 4.262506 4.337100 9.826450 5.712861 36 H 3.500467 1.078012 2.212705 6.614882 2.941667 37 H 4.842816 2.749867 2.732969 4.583768 2.162332 38 H 6.878277 5.074256 4.652335 2.675490 3.408996 39 H 6.196509 5.885787 4.639662 2.676974 3.408379 40 H 3.795825 4.040547 2.695225 4.593819 2.151520 41 H 4.914476 7.172989 6.321684 9.840443 6.959829 42 H 7.673110 10.098242 9.677573 14.006794 10.673311 43 H 6.553828 8.825474 8.721208 13.714169 9.936362 44 H 3.389588 5.142637 5.042542 9.980003 6.185807 45 H 2.566829 3.941199 3.586663 8.236130 4.555044 46 H 2.787188 4.837187 4.225994 8.611594 5.121027 47 H 2.699903 4.507846 4.411296 9.446853 5.594908 48 H 3.448660 5.731684 5.427803 10.274364 6.552297 21 22 23 24 25 21 C 0.000000 22 C 1.386055 0.000000 23 C 2.414970 1.403412 0.000000 24 C 2.788052 2.424915 1.402048 0.000000 25 C 2.413918 2.789278 2.415707 1.387469 0.000000 26 C 8.092527 9.141755 9.111432 8.006835 6.790376 27 C 8.752181 9.667640 9.438257 8.222145 7.131229 28 C 10.132308 11.047817 10.793124 9.553783 8.486364 29 C 10.904917 11.919514 11.788788 10.601117 9.452623 30 C 10.393406 11.508239 11.539586 10.444692 9.207078 31 C 9.042149 10.180667 10.273459 9.231026 7.962467 32 H 8.001052 8.491145 8.311272 7.604933 7.059764 33 H 9.188998 10.170328 10.254148 9.356424 8.283918 34 H 5.163522 6.059142 5.914750 4.802243 3.615457 35 H 6.814898 8.088078 8.424813 7.566358 6.188654 36 H 2.938632 4.259008 5.282889 5.289885 4.292484 37 H 1.083036 2.130914 3.389748 3.870836 3.401213 38 H 2.146158 1.082775 2.156993 3.405773 3.872021 39 H 3.870895 3.406046 2.155767 1.082848 2.146965 40 H 3.394757 3.870974 3.395108 2.140809 1.081700 41 H 8.302663 9.103827 8.744974 7.479852 6.490263 42 H 11.978934 12.982156 12.821814 11.613026 10.486366 43 H 11.126063 12.293007 12.405903 11.354896 10.084267 44 H 7.142101 8.315432 8.653338 7.884086 6.637190 45 H 5.485347 6.599963 6.922617 6.210974 5.012996 46 H 6.481608 7.468064 7.346607 6.183015 4.953219 47 H 6.799533 7.953069 8.104768 7.131170 5.819903 48 H 7.860535 8.964273 8.967578 7.851094 6.567839 26 27 28 29 30 26 C 0.000000 27 C 1.398611 0.000000 28 C 2.409941 1.384676 0.000000 29 C 2.835154 2.432321 1.384741 0.000000 30 C 2.449727 2.788072 2.378802 1.392236 0.000000 31 C 1.395913 2.377121 2.714785 2.394703 1.384440 32 H 5.751687 5.788006 6.622690 7.364837 7.336699 33 H 3.141489 3.641376 4.057090 4.079182 3.626069 34 H 3.210978 3.610884 4.993369 5.889290 5.655879 35 H 2.788406 4.070298 5.030110 5.097771 4.143709 36 H 7.333105 8.347315 9.632325 10.069692 9.255292 37 H 8.386585 9.187275 10.555704 11.216738 10.581472 38 H 10.114004 10.685150 12.068296 12.911780 12.455001 39 H 8.234808 8.267366 9.544614 10.681822 10.665855 40 H 5.980468 6.206459 7.536852 8.549368 8.394341 41 H 2.149430 1.080359 2.143882 3.403560 3.868277 42 H 3.917130 3.406684 2.147627 1.082188 2.164926 43 H 3.414697 3.870110 3.375433 2.163481 1.082576 44 H 2.769075 4.020599 4.965964 5.037802 4.104712 45 H 3.477391 4.502715 5.730620 6.167745 5.466719 46 H 3.353824 3.693260 4.755567 5.449133 5.224828 47 H 4.023752 4.758253 5.659246 5.969290 5.401616 48 H 2.684305 3.229827 3.953529 4.246032 3.839778 31 32 33 34 35 31 C 0.000000 32 H 6.577088 0.000000 33 H 3.122057 4.164359 0.000000 34 H 4.459794 5.118595 4.967750 0.000000 35 H 2.870988 7.161551 4.804706 3.504794 0.000000 36 H 7.897207 8.727090 8.590300 5.277449 5.201385 37 H 9.206236 8.391552 9.348640 5.684624 6.826546 38 H 11.110995 9.209830 11.003506 7.075956 8.953245 39 H 9.528792 7.722428 9.642537 5.087453 8.104535 40 H 7.209327 6.739908 7.702065 2.844554 5.652825 41 H 3.365458 5.465750 4.186444 3.162931 4.546966 42 H 3.387778 8.151618 4.847376 6.939201 6.104534 43 H 2.135682 8.107661 4.145526 6.579441 4.614660 44 H 2.856194 5.150691 2.739842 3.667911 2.551677 45 H 4.137835 4.584683 3.818802 2.580179 3.011598 46 H 4.257055 7.608537 6.280594 2.719756 3.065463 47 H 4.426773 8.713049 6.842887 3.936284 2.501531 48 H 3.057349 8.032033 5.741717 3.788228 2.478408 36 37 38 39 40 36 H 0.000000 37 H 2.324224 0.000000 38 H 4.718194 2.453591 0.000000 39 H 6.301112 4.953641 4.300258 0.000000 40 H 4.764961 4.298000 4.953720 2.468487 0.000000 41 H 8.247179 8.847039 10.142194 7.425583 5.523683 42 H 11.130738 12.297441 13.980127 11.652087 9.562181 43 H 9.767235 11.232520 13.209576 11.627152 9.311423 44 H 6.023435 7.134851 9.113575 8.409291 6.205334 45 H 4.838911 5.566706 7.408156 6.788898 4.708660 46 H 5.847526 6.919823 8.492518 6.402855 4.073530 47 H 5.398528 6.992498 8.882943 7.542479 5.161469 48 H 6.725826 8.141475 9.951727 8.113453 5.733353 41 42 43 44 45 41 H 0.000000 42 H 4.286320 0.000000 43 H 4.950430 2.522725 0.000000 44 H 4.497138 6.038347 4.584527 0.000000 45 H 4.572424 7.226078 6.120316 1.767129 0.000000 46 H 3.555319 6.397294 6.049295 4.796725 4.448939 47 H 4.944180 6.879344 5.969160 4.902848 4.832869 48 H 3.609485 5.139134 4.523106 4.422188 4.749983 46 47 48 46 H 0.000000 47 H 1.771146 0.000000 48 H 1.771469 1.767696 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): 0.2264488 0.0706559 0.0648497 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 3101.1914710673 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 : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.04D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.36D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-104892.chk" B after Tr= 0.000016 -0.000135 0.000204 Rot= 1.000000 0.000007 -0.000002 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 917. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3609 1046. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 917. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 2796 375. Error on total polarization charges = 0.01062 SCF Done: E(RB3LYP) = -1795.81342388 A.U. after 9 cycles NFock= 9 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 -0.000009561 0.000009988 0.000009737 2 9 0.000004534 -0.000000988 -0.000004549 3 9 0.000009867 -0.000000378 -0.000003538 4 8 0.000008302 -0.000001200 -0.000028754 5 7 -0.000013922 0.000025371 -0.000003424 6 7 0.000010380 0.000001919 0.000002071 7 7 0.000007616 0.000010704 -0.000008773 8 7 -0.000022212 0.000010477 0.000005014 9 7 -0.000006348 -0.000016822 0.000007752 10 6 -0.000011612 -0.000012625 0.000014850 11 6 0.000004035 -0.000014960 0.000004825 12 6 -0.000010331 -0.000026279 -0.000003536 13 6 -0.000001161 0.000021630 -0.000012564 14 6 -0.000017746 -0.000006969 -0.000002816 15 6 0.000006870 0.000000894 0.000001029 16 6 0.000041809 -0.000021436 -0.000009505 17 6 -0.000002973 -0.000006892 -0.000018059 18 6 0.000008281 -0.000003002 0.000015673 19 6 0.000021977 0.000028660 -0.000007966 20 6 0.000001604 0.000000250 -0.000003485 21 6 -0.000001700 -0.000001147 -0.000013540 22 6 0.000011617 -0.000008678 -0.000000516 23 6 -0.000016346 -0.000008819 0.000004449 24 6 0.000004940 -0.000006774 0.000008275 25 6 -0.000011711 0.000012624 0.000005175 26 6 -0.000007897 -0.000003015 0.000007806 27 6 -0.000000432 0.000005057 -0.000001506 28 6 -0.000005135 -0.000000155 0.000014417 29 6 0.000000552 0.000002619 -0.000002419 30 6 0.000003528 -0.000001461 -0.000004267 31 6 -0.000004418 -0.000000963 0.000018160 32 1 -0.000000248 0.000004190 -0.000000104 33 1 -0.000005827 0.000002667 0.000003459 34 1 -0.000003520 0.000002313 0.000017342 35 1 0.000004614 0.000004109 -0.000000848 36 1 0.000000473 -0.000001174 -0.000002125 37 1 -0.000000539 -0.000003387 -0.000001406 38 1 0.000001558 -0.000002026 -0.000003817 39 1 -0.000002813 0.000001903 0.000002931 40 1 -0.000000218 0.000000385 -0.000000158 41 1 0.000003963 -0.000001796 -0.000001627 42 1 -0.000001366 0.000001766 0.000000404 43 1 0.000001168 0.000000038 -0.000001469 44 1 -0.000001306 0.000004587 -0.000002783 45 1 0.000005443 0.000001981 0.000001747 46 1 -0.000000307 -0.000000376 -0.000002378 47 1 -0.000003258 -0.000003852 -0.000001132 48 1 -0.000000221 0.000001045 0.000001949 ------------------------------------------------------------------- Cartesian Forces: Max 0.000041809 RMS 0.000009583 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000030425 RMS 0.000005294 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= -5.17D-08 DEPred=-6.92D-08 R= 7.47D-01 Trust test= 7.47D-01 RLast= 2.26D-03 DXMaxT set to 3.06D-01 ITU= 0 0 0 0 1 1 1 1 -1 1 0 Eigenvalues --- 0.00153 0.00235 0.00284 0.00578 0.00820 Eigenvalues --- 0.00874 0.01014 0.01252 0.01541 0.01582 Eigenvalues --- 0.01760 0.01831 0.01925 0.02034 0.02054 Eigenvalues --- 0.02114 0.02120 0.02140 0.02154 0.02158 Eigenvalues --- 0.02160 0.02182 0.02188 0.02193 0.02202 Eigenvalues --- 0.02228 0.02235 0.02251 0.02268 0.02284 Eigenvalues --- 0.02318 0.02404 0.02463 0.02495 0.02814 Eigenvalues --- 0.03316 0.04258 0.04532 0.05026 0.05433 Eigenvalues --- 0.05455 0.05556 0.05685 0.05993 0.05999 Eigenvalues --- 0.06917 0.08145 0.08478 0.09739 0.12866 Eigenvalues --- 0.15539 0.15688 0.15887 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16004 Eigenvalues --- 0.16006 0.16031 0.16116 0.16592 0.17375 Eigenvalues --- 0.18449 0.19027 0.20345 0.22031 0.22260 Eigenvalues --- 0.22349 0.22799 0.22972 0.23605 0.23645 Eigenvalues --- 0.24203 0.24430 0.24714 0.24941 0.24989 Eigenvalues --- 0.25003 0.25023 0.25163 0.25749 0.25956 Eigenvalues --- 0.26451 0.27076 0.28300 0.28711 0.29338 Eigenvalues --- 0.30219 0.31893 0.32724 0.34568 0.34655 Eigenvalues --- 0.34746 0.34802 0.35020 0.35083 0.35419 Eigenvalues --- 0.35563 0.35642 0.35646 0.35676 0.35719 Eigenvalues --- 0.35776 0.35922 0.36124 0.36238 0.36353 Eigenvalues --- 0.37420 0.37875 0.41131 0.41463 0.42157 Eigenvalues --- 0.42475 0.42862 0.43660 0.45194 0.45872 Eigenvalues --- 0.46268 0.46383 0.46596 0.46882 0.47084 Eigenvalues --- 0.47731 0.48200 0.48804 0.49337 0.51022 Eigenvalues --- 0.51258 0.51578 0.53054 0.53844 0.59090 Eigenvalues --- 0.63315 0.64656 1.30219 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-8.35092902D-08. DIIS inversion failure, remove point 10. RFO-DIIS uses 9 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.46008 -0.13894 -0.22057 -0.15952 -0.01451 RFO-DIIS coefs: 0.06822 0.01003 -0.00443 -0.00037 0.00000 Iteration 1 RMS(Cart)= 0.00074480 RMS(Int)= 0.00000025 Iteration 2 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30997 0.00001 -0.00001 0.00004 0.00003 3.31000 R2 3.26186 -0.00001 -0.00002 -0.00000 -0.00003 3.26184 R3 2.58654 -0.00001 -0.00001 -0.00001 -0.00001 2.58653 R4 2.56396 0.00001 0.00002 -0.00002 -0.00000 2.56396 R5 2.67229 0.00000 0.00005 -0.00003 0.00002 2.67230 R6 1.84075 0.00001 0.00002 0.00000 0.00002 1.84078 R7 2.56973 0.00001 -0.00002 0.00003 0.00000 2.56973 R8 2.55311 -0.00001 0.00001 -0.00001 0.00000 2.55311 R9 2.74715 0.00001 0.00004 -0.00002 0.00002 2.74718 R10 2.49729 -0.00001 -0.00001 -0.00001 -0.00002 2.49727 R11 2.57370 0.00001 0.00003 0.00001 0.00003 2.57374 R12 2.49735 0.00001 -0.00001 0.00001 -0.00000 2.49734 R13 2.46042 -0.00001 0.00001 -0.00001 -0.00000 2.46041 R14 2.61544 0.00000 0.00000 0.00001 0.00001 2.61545 R15 2.18476 0.00001 0.00002 -0.00000 0.00002 2.18478 R16 2.03961 0.00000 -0.00001 0.00001 -0.00000 2.03961 R17 2.03854 0.00000 -0.00002 0.00001 -0.00001 2.03853 R18 2.95288 -0.00001 -0.00001 -0.00000 -0.00001 2.95286 R19 2.05914 0.00000 -0.00002 0.00001 -0.00001 2.05913 R20 2.05723 0.00000 -0.00002 0.00000 -0.00001 2.05721 R21 2.97841 0.00000 0.00005 0.00003 0.00008 2.97849 R22 2.89679 -0.00002 -0.00001 -0.00005 -0.00005 2.89673 R23 2.91450 -0.00000 -0.00001 -0.00000 -0.00001 2.91448 R24 2.85451 0.00001 -0.00003 0.00003 -0.00000 2.85451 R25 2.06224 -0.00000 -0.00002 0.00001 -0.00001 2.06222 R26 2.06111 -0.00000 -0.00000 -0.00000 -0.00001 2.06110 R27 2.06352 0.00001 -0.00000 0.00001 0.00001 2.06353 R28 2.06190 -0.00000 -0.00001 0.00000 -0.00001 2.06189 R29 2.59054 -0.00000 0.00001 -0.00001 0.00001 2.59055 R30 2.03715 -0.00000 -0.00001 -0.00000 -0.00001 2.03714 R31 2.78466 0.00000 0.00002 -0.00001 0.00002 2.78468 R32 2.70145 0.00000 -0.00003 0.00001 -0.00002 2.70143 R33 2.65357 -0.00001 0.00003 -0.00002 0.00001 2.65358 R34 2.65184 -0.00001 0.00003 -0.00002 0.00001 2.65184 R35 2.61926 0.00001 0.00000 0.00001 0.00001 2.61928 R36 2.04664 -0.00000 -0.00002 0.00000 -0.00001 2.04663 R37 2.65206 -0.00001 0.00002 -0.00002 -0.00000 2.65206 R38 2.04615 -0.00000 -0.00001 -0.00000 -0.00001 2.04614 R39 2.64949 -0.00001 0.00001 -0.00001 -0.00000 2.64948 R40 2.62194 0.00001 0.00001 0.00001 0.00002 2.62195 R41 2.04629 -0.00000 -0.00001 -0.00001 -0.00001 2.04627 R42 2.04412 -0.00000 -0.00001 0.00000 -0.00001 2.04411 R43 2.64299 0.00000 -0.00000 0.00000 -0.00000 2.64299 R44 2.63789 -0.00001 -0.00002 -0.00001 -0.00003 2.63787 R45 2.61666 -0.00001 -0.00000 -0.00001 -0.00001 2.61665 R46 2.04158 0.00000 0.00001 0.00001 0.00001 2.04159 R47 2.61678 0.00000 0.00002 0.00001 0.00002 2.61680 R48 2.63094 -0.00000 -0.00002 -0.00000 -0.00002 2.63093 R49 2.04504 -0.00000 0.00001 0.00000 0.00001 2.04505 R50 2.61621 0.00001 0.00001 0.00001 0.00002 2.61623 R51 2.04577 -0.00000 -0.00001 0.00000 -0.00000 2.04577 A1 1.55861 -0.00000 -0.00003 0.00001 -0.00002 1.55859 A2 1.87904 -0.00001 0.00005 -0.00006 -0.00001 1.87903 A3 1.90611 -0.00000 0.00006 -0.00005 0.00001 1.90612 A4 2.11020 -0.00001 -0.00005 0.00000 -0.00005 2.11016 A5 2.26687 0.00001 -0.00001 0.00005 0.00004 2.26691 A6 1.79309 0.00000 -0.00009 0.00008 -0.00001 1.79308 A7 1.79238 -0.00001 -0.00007 0.00005 -0.00002 1.79235 A8 1.96826 0.00001 -0.00002 0.00004 0.00002 1.96827 A9 2.00477 0.00000 0.00010 -0.00008 0.00002 2.00479 A10 2.12483 0.00000 -0.00006 0.00006 0.00000 2.12483 A11 2.15357 -0.00000 -0.00004 0.00002 -0.00002 2.15354 A12 1.92842 0.00000 0.00001 0.00000 0.00001 1.92843 A13 2.14994 -0.00000 -0.00003 -0.00003 -0.00006 2.14989 A14 2.20479 0.00000 0.00002 0.00003 0.00005 2.20484 A15 1.98714 0.00000 0.00002 -0.00003 -0.00001 1.98713 A16 1.89704 -0.00000 0.00000 -0.00001 -0.00001 1.89703 A17 1.85037 -0.00001 0.00002 -0.00003 -0.00001 1.85036 A18 1.92579 -0.00000 0.00002 -0.00001 0.00001 1.92581 A19 1.90753 0.00000 -0.00004 0.00006 0.00002 1.90756 A20 1.89256 0.00000 -0.00003 0.00003 0.00000 1.89256 A21 1.91732 0.00000 -0.00004 0.00005 0.00002 1.91733 A22 1.92538 0.00000 0.00000 0.00001 0.00001 1.92539 A23 1.86386 -0.00001 0.00008 -0.00009 -0.00001 1.86386 A24 1.90171 -0.00001 -0.00004 0.00003 -0.00001 1.90170 A25 1.92416 0.00000 -0.00002 -0.00001 -0.00003 1.92413 A26 1.93134 0.00000 0.00002 0.00001 0.00002 1.93136 A27 1.95828 0.00000 0.00001 -0.00001 0.00001 1.95828 A28 1.93579 0.00000 -0.00015 0.00010 -0.00004 1.93575 A29 1.87873 -0.00000 0.00010 -0.00008 0.00003 1.87876 A30 1.91387 -0.00000 0.00003 0.00001 0.00005 1.91392 A31 1.89348 0.00000 0.00000 -0.00002 -0.00002 1.89347 A32 1.88128 0.00000 -0.00001 -0.00001 -0.00002 1.88126 A33 1.93344 0.00000 0.00008 -0.00000 0.00008 1.93352 A34 1.92094 0.00000 -0.00006 0.00002 -0.00004 1.92090 A35 1.93275 -0.00000 -0.00003 -0.00002 -0.00005 1.93270 A36 1.89330 -0.00000 -0.00000 0.00001 0.00000 1.89330 A37 1.89490 0.00000 0.00003 -0.00000 0.00002 1.89492 A38 1.88737 0.00000 -0.00001 -0.00000 -0.00002 1.88735 A39 1.97898 -0.00001 0.00004 -0.00004 -0.00000 1.97897 A40 2.13284 -0.00002 -0.00000 -0.00008 -0.00008 2.13276 A41 2.17117 0.00003 -0.00003 0.00012 0.00009 2.17126 A42 1.93084 0.00001 0.00004 0.00000 0.00004 1.93088 A43 2.10292 -0.00000 -0.00005 0.00001 -0.00004 2.10288 A44 2.24917 -0.00000 0.00001 -0.00001 0.00000 2.24917 A45 1.98802 -0.00001 -0.00002 -0.00002 -0.00004 1.98798 A46 2.08958 0.00000 0.00002 0.00000 0.00002 2.08960 A47 2.20546 0.00001 0.00001 0.00001 0.00002 2.20548 A48 2.11594 0.00001 0.00000 0.00002 0.00002 2.11597 A49 2.09744 0.00000 0.00001 0.00000 0.00001 2.09745 A50 2.06980 -0.00001 -0.00001 -0.00002 -0.00003 2.06976 A51 2.11124 0.00000 0.00001 0.00001 0.00002 2.11126 A52 2.09823 -0.00000 0.00003 -0.00001 0.00002 2.09825 A53 2.07357 -0.00000 -0.00003 0.00000 -0.00003 2.07354 A54 2.09326 0.00000 -0.00002 0.00002 -0.00001 2.09325 A55 2.09889 0.00000 -0.00001 0.00001 -0.00001 2.09888 A56 2.09101 -0.00000 0.00004 -0.00002 0.00001 2.09102 A57 2.09645 0.00000 -0.00002 0.00001 -0.00001 2.09644 A58 2.09900 0.00000 -0.00002 0.00002 0.00000 2.09900 A59 2.08774 -0.00001 0.00004 -0.00003 0.00001 2.08774 A60 2.09426 0.00000 -0.00003 0.00002 -0.00001 2.09424 A61 2.09091 -0.00000 0.00004 -0.00002 0.00002 2.09093 A62 2.09801 0.00000 -0.00001 0.00000 -0.00000 2.09801 A63 2.11003 0.00000 0.00002 0.00001 0.00003 2.11005 A64 2.08370 -0.00000 0.00000 -0.00002 -0.00001 2.08369 A65 2.08944 -0.00000 -0.00002 0.00001 -0.00001 2.08942 A66 2.09939 -0.00001 0.00001 -0.00003 -0.00002 2.09938 A67 2.14935 0.00001 -0.00001 0.00002 0.00001 2.14936 A68 2.03439 0.00000 -0.00000 0.00001 0.00001 2.03439 A69 2.09372 0.00000 0.00001 0.00001 0.00002 2.09375 A70 2.08896 0.00000 0.00002 0.00000 0.00002 2.08898 A71 2.10050 -0.00000 -0.00003 -0.00001 -0.00004 2.10046 A72 2.06718 -0.00000 -0.00000 0.00001 0.00001 2.06719 A73 2.07150 0.00000 0.00002 0.00000 0.00003 2.07153 A74 2.14450 -0.00000 -0.00002 -0.00001 -0.00003 2.14447 A75 2.05734 -0.00000 0.00001 0.00001 0.00001 2.05736 A76 2.10410 0.00000 0.00001 -0.00001 0.00000 2.10410 A77 2.12174 -0.00000 -0.00001 -0.00000 -0.00002 2.12173 A78 2.08012 0.00000 -0.00000 0.00001 0.00001 2.08013 A79 2.11876 -0.00000 -0.00002 -0.00000 -0.00002 2.11874 A80 2.08431 0.00000 0.00002 -0.00001 0.00001 2.08432 A81 2.08345 0.00001 -0.00001 0.00002 0.00001 2.08346 A82 2.04344 0.00000 0.00001 0.00000 0.00001 2.04345 A83 2.15629 -0.00001 0.00000 -0.00002 -0.00002 2.15627 A84 3.14034 -0.00001 0.00001 -0.00018 -0.00017 3.14017 A85 3.14336 0.00003 -0.00026 0.00076 0.00050 3.14386 D1 -0.00095 -0.00001 0.00005 -0.00027 -0.00022 -0.00117 D2 3.12007 -0.00001 0.00017 -0.00031 -0.00014 3.11994 D3 0.00721 0.00001 -0.00011 0.00031 0.00021 0.00741 D4 -3.11215 0.00000 -0.00012 0.00010 -0.00002 -3.11217 D5 1.26923 -0.00001 0.00016 -0.00039 -0.00023 1.26900 D6 -0.82752 -0.00000 0.00023 -0.00047 -0.00024 -0.82776 D7 -2.92731 -0.00000 0.00016 -0.00043 -0.00027 -2.92758 D8 -0.00293 0.00000 0.00002 0.00000 0.00002 -0.00291 D9 3.14004 -0.00000 0.00007 -0.00016 -0.00009 3.13996 D10 0.00206 -0.00000 -0.00001 0.00001 -0.00001 0.00206 D11 -3.13211 0.00000 0.00008 -0.00001 0.00007 -3.13204 D12 -3.14107 0.00000 -0.00007 0.00018 0.00011 -3.14096 D13 0.00794 0.00000 0.00003 0.00016 0.00019 0.00813 D14 -1.64849 0.00000 0.00016 -0.00007 0.00010 -1.64839 D15 2.48054 0.00000 0.00012 -0.00002 0.00010 2.48064 D16 0.44916 0.00000 0.00014 -0.00003 0.00011 0.44927 D17 1.49480 -0.00000 0.00022 -0.00026 -0.00003 1.49477 D18 -0.65935 -0.00000 0.00018 -0.00021 -0.00003 -0.65938 D19 -2.69073 -0.00000 0.00020 -0.00022 -0.00002 -2.69075 D20 0.00296 -0.00000 -0.00002 -0.00001 -0.00003 0.00293 D21 3.13757 -0.00000 0.00002 -0.00001 0.00001 3.13759 D22 -0.00179 0.00000 0.00001 0.00001 0.00002 -0.00176 D23 -3.13627 -0.00000 -0.00003 0.00002 -0.00002 -3.13629 D24 -0.00024 -0.00000 0.00000 -0.00001 -0.00001 -0.00025 D25 3.13365 -0.00000 -0.00010 0.00001 -0.00009 3.13356 D26 -0.00561 0.00001 0.00002 0.00015 0.00018 -0.00544 D27 -3.12611 0.00000 -0.00010 0.00019 0.00009 -3.12602 D28 0.01149 0.00000 -0.00011 0.00010 -0.00001 0.01148 D29 3.13724 -0.00000 0.00001 -0.00004 -0.00002 3.13722 D30 0.92445 -0.00000 -0.00005 0.00002 -0.00003 0.92442 D31 3.03551 -0.00000 -0.00009 0.00008 -0.00001 3.03550 D32 -1.12498 0.00000 -0.00011 0.00011 -0.00001 -1.12499 D33 3.06289 -0.00000 -0.00001 -0.00003 -0.00004 3.06284 D34 -1.10923 -0.00000 -0.00006 0.00004 -0.00003 -1.10926 D35 1.01346 0.00000 -0.00008 0.00006 -0.00002 1.01344 D36 -1.14072 0.00000 -0.00006 0.00004 -0.00002 -1.14074 D37 0.97034 0.00000 -0.00011 0.00010 -0.00000 0.97034 D38 3.09304 0.00000 -0.00013 0.00013 -0.00000 3.09304 D39 -1.07619 0.00000 -0.00004 -0.00001 -0.00005 -1.07624 D40 1.07086 0.00000 -0.00009 0.00008 -0.00002 1.07084 D41 3.12500 0.00000 -0.00012 0.00007 -0.00005 3.12495 D42 3.10087 0.00000 0.00003 -0.00010 -0.00007 3.10080 D43 -1.03527 0.00000 -0.00002 -0.00001 -0.00004 -1.03530 D44 1.01888 0.00000 -0.00005 -0.00002 -0.00007 1.01880 D45 0.98254 -0.00000 0.00007 -0.00011 -0.00004 0.98250 D46 3.12960 -0.00000 0.00002 -0.00003 -0.00001 3.12959 D47 -1.09945 -0.00000 -0.00001 -0.00003 -0.00004 -1.09949 D48 -0.01677 -0.00000 -0.00009 -0.00000 -0.00009 -0.01686 D49 3.13682 0.00000 -0.00006 0.00004 -0.00002 3.13680 D50 2.06545 0.00000 -0.00010 0.00000 -0.00010 2.06536 D51 -1.06415 0.00000 -0.00006 0.00004 -0.00002 -1.06417 D52 -2.11273 -0.00000 -0.00015 0.00004 -0.00011 -2.11284 D53 1.04086 0.00000 -0.00012 0.00008 -0.00004 1.04082 D54 1.02850 0.00000 0.00008 -0.00001 0.00007 1.02857 D55 3.12225 0.00000 0.00009 0.00001 0.00010 3.12235 D56 -1.07501 0.00000 0.00001 0.00001 0.00002 -1.07498 D57 -1.13086 -0.00000 0.00023 -0.00015 0.00009 -1.13077 D58 0.96290 -0.00000 0.00024 -0.00013 0.00011 0.96301 D59 3.04882 -0.00000 0.00017 -0.00013 0.00004 3.04886 D60 3.10182 -0.00000 0.00022 -0.00012 0.00009 3.10192 D61 -1.08761 -0.00000 0.00023 -0.00011 0.00012 -1.08749 D62 0.99832 -0.00000 0.00015 -0.00011 0.00004 0.99836 D63 2.32232 -0.00000 0.00006 0.00007 0.00013 2.32245 D64 -0.84215 0.00000 0.00020 0.00002 0.00022 -0.84193 D65 -1.78839 0.00000 -0.00000 0.00014 0.00014 -1.78825 D66 1.33033 0.00000 0.00014 0.00009 0.00023 1.33056 D67 0.26973 0.00000 0.00002 0.00011 0.00013 0.26987 D68 -2.89474 0.00000 0.00016 0.00007 0.00023 -2.89451 D69 -0.01194 -0.00001 0.00015 -0.00030 -0.00016 -0.01210 D70 -3.13645 -0.00000 0.00001 -0.00016 -0.00014 -3.13660 D71 3.10504 0.00000 0.00016 -0.00007 0.00009 3.10513 D72 -0.01947 0.00000 0.00002 0.00008 0.00010 -0.01937 D73 2.86425 0.00001 0.00075 0.00030 0.00105 2.86531 D74 -0.28082 0.00001 0.00078 0.00029 0.00107 -0.27975 D75 -0.29532 0.00000 0.00089 0.00015 0.00104 -0.29428 D76 2.84279 0.00000 0.00092 0.00014 0.00106 2.84385 D77 3.12654 0.00000 0.00006 0.00001 0.00008 3.12662 D78 -0.03325 0.00000 0.00013 0.00001 0.00014 -0.03311 D79 -0.01162 0.00000 0.00003 0.00003 0.00006 -0.01156 D80 3.11178 0.00000 0.00010 0.00002 0.00012 3.11190 D81 -3.12842 -0.00000 -0.00006 -0.00000 -0.00006 -3.12848 D82 0.00622 -0.00000 -0.00006 -0.00000 -0.00006 0.00616 D83 0.00978 -0.00000 -0.00003 -0.00001 -0.00004 0.00974 D84 -3.13877 -0.00000 -0.00003 -0.00001 -0.00004 -3.13881 D85 0.00554 0.00000 -0.00001 -0.00001 -0.00002 0.00552 D86 3.13770 -0.00000 0.00002 -0.00002 -0.00000 3.13770 D87 -3.11810 -0.00000 -0.00008 0.00000 -0.00008 -3.11819 D88 0.01406 -0.00000 -0.00005 -0.00001 -0.00007 0.01399 D89 3.14159 -0.00000 -0.00001 -0.00004 -0.00005 3.14154 D90 0.00256 -0.00000 -0.00001 -0.00002 -0.00003 0.00253 D91 0.00938 -0.00000 -0.00004 -0.00002 -0.00007 0.00932 D92 -3.12964 -0.00000 -0.00004 -0.00001 -0.00005 -3.12969 D93 3.13980 0.00000 0.00002 0.00005 0.00007 3.13986 D94 -0.00011 0.00000 0.00001 0.00002 0.00003 -0.00008 D95 -0.00437 0.00000 0.00001 0.00003 0.00005 -0.00432 D96 3.13891 0.00000 0.00001 0.00001 0.00002 3.13893 D97 -0.00190 -0.00000 0.00001 -0.00002 -0.00001 -0.00191 D98 -3.13652 -0.00000 0.00000 -0.00002 -0.00001 -3.13653 D99 3.13800 0.00000 0.00001 0.00001 0.00002 3.13802 D100 0.00339 0.00000 0.00001 0.00001 0.00002 0.00340 D101 -3.13219 0.00000 -0.00000 0.00004 0.00003 -3.13216 D102 0.00755 0.00000 0.00006 0.00003 0.00009 0.00764 D103 -0.00182 -0.00000 -0.00003 -0.00000 -0.00003 -0.00186 D104 3.13792 0.00000 0.00003 -0.00001 0.00002 3.13793 D105 -0.00889 -0.00000 0.00000 -0.00006 -0.00006 -0.00895 D106 3.13223 -0.00000 0.00003 -0.00003 0.00000 3.13224 D107 -3.13890 0.00000 0.00004 -0.00002 0.00001 -3.13889 D108 0.00222 0.00000 0.00006 0.00001 0.00008 0.00229 D109 -3.14093 -0.00000 0.00000 -0.00002 -0.00001 -3.14095 D110 0.00066 -0.00000 -0.00003 -0.00000 -0.00003 0.00063 D111 0.00252 -0.00000 -0.00006 -0.00001 -0.00006 0.00246 D112 -3.13907 -0.00000 -0.00009 0.00001 -0.00008 -3.13915 D113 -3.14132 0.00000 0.00003 0.00001 0.00004 -3.14128 D114 -0.00063 0.00000 -0.00002 0.00002 0.00000 -0.00063 D115 0.00027 0.00000 0.00007 -0.00001 0.00006 0.00033 D116 3.14095 0.00000 0.00002 0.00001 0.00002 3.14098 D117 0.00004 0.00000 -0.00004 0.00002 -0.00002 0.00002 D118 -3.14078 -0.00000 -0.00006 0.00002 -0.00004 -3.14082 D119 -3.14063 0.00000 0.00001 0.00000 0.00002 -3.14061 D120 0.00173 -0.00000 -0.00000 -0.00000 -0.00001 0.00173 D121 3.13978 -0.00000 0.00000 0.00001 0.00001 3.13980 D122 -0.00134 -0.00000 -0.00003 -0.00002 -0.00005 -0.00139 D123 -0.00256 -0.00000 0.00002 0.00002 0.00004 -0.00253 D124 3.13950 -0.00000 -0.00001 -0.00002 -0.00003 3.13947 Item Value Threshold Converged? Maximum Force 0.000030 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.004725 0.001800 NO RMS Displacement 0.000745 0.001200 YES Predicted change in Energy=-4.013685D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.939061 8.044150 6.736236 2 9 0 -2.015254 10.798453 2.735186 3 9 0 2.400529 9.325402 -0.079664 4 8 0 1.115924 8.457146 4.460341 5 7 0 1.106161 11.276153 5.077389 6 7 0 2.081534 11.091622 6.006779 7 7 0 2.662484 12.740459 4.571935 8 7 0 -0.476276 7.367840 6.510453 9 7 0 3.722666 4.063503 11.978793 10 6 0 2.988209 11.988117 5.659513 11 6 0 1.476206 12.265437 4.234946 12 6 0 -0.103655 10.470288 5.094633 13 6 0 -0.040521 9.215662 4.165328 14 6 0 -1.336530 8.346998 4.388987 15 6 0 -1.378949 7.114435 3.462914 16 6 0 -1.447203 7.904695 5.829075 17 6 0 -2.155132 7.324692 8.095362 18 6 0 -0.847460 7.036356 7.801923 19 6 0 2.956160 4.569207 11.276385 20 6 0 0.134060 6.412690 8.706979 21 6 0 -0.083493 6.361591 10.093298 22 6 0 0.835189 5.757979 10.937599 23 6 0 2.005985 5.192665 10.409186 24 6 0 2.238818 5.246026 9.027638 25 6 0 1.311805 5.850703 8.190914 26 6 0 0.075000 9.647023 2.698931 27 6 0 1.196782 9.288452 1.944514 28 6 0 1.299458 9.691195 0.623692 29 6 0 0.328468 10.449601 -0.008400 30 6 0 -0.794060 10.815828 0.729233 31 6 0 -0.895022 10.412705 2.049839 32 1 0 3.908817 12.107394 6.210125 33 1 0 0.862170 12.602877 3.414713 34 1 0 0.968811 8.014505 5.315497 35 1 0 -2.199424 8.976902 4.166442 36 1 0 -2.700155 7.141183 9.007160 37 1 0 -0.970119 6.811353 10.522902 38 1 0 0.657578 5.728276 12.005288 39 1 0 3.142378 4.812977 8.617038 40 1 0 1.493723 5.885199 7.125184 41 1 0 1.980388 8.698873 2.397887 42 1 0 0.447469 10.744318 -1.042866 43 1 0 -1.588001 11.407547 0.291637 44 1 0 -0.948107 11.102225 4.820975 45 1 0 -0.235053 10.147724 6.126042 46 1 0 -0.508969 6.477290 3.626572 47 1 0 -2.279057 6.528529 3.660203 48 1 0 -1.394630 7.418763 2.415225 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.944492 0.000000 3 F 8.752676 5.439891 0.000000 4 O 4.668315 4.273424 4.797471 0.000000 5 N 5.437043 3.931583 5.663569 2.885765 0.000000 6 N 5.918240 5.250994 6.345556 3.203800 1.359841 7 N 7.623439 5.387603 5.776557 4.555335 2.195864 8 N 2.563920 5.328246 7.452362 2.815075 4.453391 9 N 9.365285 12.795607 13.222784 9.089902 10.319777 10 C 7.200468 5.916218 6.354020 4.172675 2.094724 11 C 6.600780 4.073281 5.302268 3.831930 1.351047 12 C 4.076829 3.054324 5.861319 2.437712 1.453743 13 C 4.047659 2.906907 4.898033 1.414123 2.528311 14 C 2.858216 3.034034 5.906922 2.455963 3.875640 15 C 3.743388 3.808735 5.632290 3.003685 5.109030 16 C 1.751579 4.274186 7.192820 2.957745 4.295512 17 C 1.726090 6.388902 9.570159 5.019525 5.946279 18 C 2.554630 6.417862 8.826584 4.127916 5.405145 19 C 8.212297 11.682061 12.324365 8.059839 9.318432 20 C 3.998696 7.714712 9.530261 4.814332 6.145907 21 C 4.717536 8.806773 10.883184 6.128634 7.122326 22 C 6.092864 10.040467 11.685756 7.022762 8.053926 23 C 6.787857 10.319181 11.280565 6.843815 8.139199 24 C 6.315890 9.408589 9.980502 5.694944 7.297247 25 C 4.999716 8.081740 9.036665 4.555116 6.258740 26 C 5.287116 2.386686 3.637598 2.366832 3.061767 27 C 6.450898 3.636268 2.355349 2.650848 3.711343 28 C 7.618464 4.083105 1.356788 4.034407 4.731265 29 C 7.871026 3.625189 2.358461 4.955765 5.210877 30 C 6.954662 2.348503 3.616778 4.809635 4.767515 31 C 5.634756 1.368731 4.071568 3.698464 3.730460 32 H 7.979986 6.991648 7.041013 4.917958 3.135113 33 H 6.801754 3.463708 5.031805 4.283084 2.141079 34 H 4.158226 4.828355 5.733763 0.974097 3.273210 35 H 2.832125 2.323889 6.269804 3.368687 4.128349 36 H 2.455509 7.292625 10.646980 6.080113 6.857778 37 H 4.442450 8.811231 11.405969 6.619279 7.341593 38 H 6.786899 10.898877 12.728836 8.036357 8.886841 39 H 7.138754 9.850040 9.825729 5.887666 7.645125 40 H 4.945900 7.464922 8.035367 3.722772 5.779796 41 H 6.591731 4.526275 2.589849 2.249322 3.819211 42 H 8.903590 4.510168 2.599139 5.996939 6.178531 43 H 7.393961 2.554305 4.514595 5.778769 5.493560 44 H 4.121158 2.362541 6.195703 3.374421 2.077502 45 H 3.479801 3.884645 6.792150 2.730888 2.042518 46 H 4.246223 4.662179 5.505734 2.693562 5.267124 47 H 3.492090 4.376929 6.611175 3.985684 6.000671 48 H 4.631146 3.451066 4.925746 3.400532 5.312300 6 7 8 9 10 6 N 0.000000 7 N 2.261624 0.000000 8 N 4.545617 6.517262 0.000000 9 N 9.367643 11.457535 7.645423 0.000000 10 C 1.321498 1.361963 5.837270 10.162295 0.000000 11 C 2.209899 1.321538 5.742524 11.501542 2.095817 12 C 2.448084 3.616409 3.430536 10.152797 3.490346 13 C 3.378355 4.460466 3.017274 10.087446 4.369474 14 C 4.672619 5.943743 2.489860 10.077149 5.794424 15 C 5.853563 7.015358 3.188499 10.385319 6.902890 16 C 4.758158 6.469509 1.301995 8.905130 6.031249 17 C 6.041628 8.059435 2.309189 7.763047 7.357638 18 C 5.314765 7.435679 1.384036 6.868052 6.619835 19 C 8.430636 10.573801 6.506003 1.156133 9.305402 20 C 5.742486 7.970708 2.471750 5.394584 6.965530 21 C 6.615147 8.872192 3.742137 4.829404 7.794331 22 C 7.369811 9.623706 4.889909 3.506117 8.444425 23 C 7.361019 9.564188 5.108142 2.585666 8.348792 24 C 6.581894 8.729222 4.267324 3.508487 7.573747 25 C 5.729761 7.898739 2.884941 4.832635 6.847347 26 C 4.129757 4.446635 4.475073 11.427904 4.767867 27 C 4.531688 4.579080 5.228353 11.591676 4.929363 28 C 5.616979 5.171506 6.573063 12.902758 5.786815 29 C 6.298238 5.628066 7.255364 13.999844 6.447208 30 C 6.016443 5.515275 6.738851 13.876142 6.323566 31 C 4.997818 4.943203 5.416976 12.657786 5.530927 32 H 2.100501 2.153552 6.463947 9.900321 1.079314 33 H 3.238756 2.144579 6.227411 12.427663 3.152316 34 H 3.344349 5.075043 1.983525 8.221536 4.470560 35 H 5.117175 6.161731 3.324562 10.965650 6.181279 36 H 6.890051 8.932022 3.351203 7.717211 8.188834 37 H 6.930271 9.152274 4.080846 5.629612 8.131408 38 H 8.171612 10.413698 5.845255 3.488113 9.213377 39 H 6.881877 8.912807 4.905067 3.492827 7.762303 40 H 5.357536 7.408082 2.541065 5.643074 6.451921 41 H 4.331233 4.639629 4.971926 10.784988 4.740573 42 H 7.244879 6.357425 8.325055 14.997460 7.274907 43 H 6.799128 6.177720 7.498590 14.789449 7.077631 44 H 3.253454 3.972682 4.125844 11.072221 4.120987 45 H 2.504345 4.187272 2.816685 9.323947 3.740871 46 H 5.802426 7.083722 3.018429 9.669162 6.836104 47 H 6.733720 7.989879 3.475398 10.549691 7.845281 48 H 6.202650 7.030791 4.197245 11.353692 7.114329 11 12 13 14 15 11 C 0.000000 12 C 2.541178 0.000000 13 C 3.406822 1.562588 0.000000 14 C 4.825907 2.554658 1.576147 0.000000 15 C 5.939761 3.943429 2.588422 1.542278 0.000000 16 C 5.486679 2.987774 2.542724 1.510541 2.495573 17 C 7.245715 4.807047 4.846908 3.930958 4.701727 18 C 6.742851 4.435601 4.315710 3.688510 4.372136 19 C 10.535848 9.077405 9.007596 8.951823 9.290946 20 C 7.486995 5.437799 5.339825 4.954718 5.502895 21 C 8.462171 6.470583 6.579392 6.168557 6.797571 22 C 9.363945 7.564888 7.654155 7.369104 7.912856 23 C 9.403511 7.781283 7.704444 7.573969 7.962516 24 C 8.533675 6.946123 6.677983 6.626932 6.895313 25 C 7.538270 5.738558 5.418217 5.263061 5.584904 26 C 3.343473 2.539502 1.532885 2.557102 3.018549 27 C 3.766510 3.607094 2.543271 3.644099 3.696793 28 C 4.438369 4.750266 3.816393 4.788814 4.677043 29 C 4.756106 5.121338 4.367924 5.150745 5.107703 30 C 4.421029 4.433145 3.864596 4.447831 4.638471 31 C 3.718875 3.146482 2.576505 3.151776 3.620712 32 H 3.137500 4.474860 5.304769 6.706026 7.774141 33 H 1.078743 2.881472 3.584898 4.888353 5.928569 34 H 4.415367 2.688835 1.945358 2.506704 3.123165 35 H 4.932485 2.735688 2.172066 1.091280 2.153349 36 H 8.153159 5.756095 5.900886 4.963969 5.699558 37 H 8.675825 6.603383 6.860292 6.333828 7.078307 38 H 10.187387 8.415658 8.608959 8.297120 8.890502 39 H 8.804432 7.412775 7.023689 7.101150 7.232157 40 H 7.004371 5.262869 4.712391 4.643011 4.814092 41 H 4.043435 3.841040 2.734043 3.884616 3.863919 42 H 5.588148 6.168284 5.449789 6.199583 6.067446 43 H 5.067053 5.113757 4.712169 5.120399 5.341490 44 H 2.752052 1.089647 2.193788 2.815806 4.234669 45 H 3.315021 1.088631 2.179675 2.733720 4.195424 46 H 6.149283 4.273583 2.829908 2.182187 1.090688 47 H 6.880730 4.725191 3.533678 2.174009 1.091973 48 H 5.919741 4.261180 2.850494 2.181911 1.091107 16 17 18 19 20 16 C 0.000000 17 C 2.444099 0.000000 18 C 2.237373 1.370858 0.000000 19 C 7.758111 6.620946 5.711938 0.000000 20 C 3.606772 2.538942 1.473589 4.238458 0.000000 21 C 4.735449 3.034963 2.507858 3.721804 1.404215 22 C 5.992889 4.413040 3.781272 2.454888 2.428146 23 C 6.344843 5.216725 4.282424 1.429534 2.808927 24 C 5.557525 4.949424 3.772635 2.455509 2.427743 25 C 4.172444 3.768478 2.493895 3.723744 1.403294 26 C 3.892379 6.283961 5.805777 10.375838 6.823565 27 C 4.898495 7.274930 6.600008 10.604268 7.424979 28 C 6.150751 8.565067 7.948863 11.935631 8.800356 29 C 6.611026 9.033508 8.604313 12.993466 9.606887 30 C 5.908442 8.264406 8.019365 12.819003 9.159338 31 C 4.569206 6.904495 6.669968 11.580468 7.834325 32 H 6.818712 7.949832 7.132420 9.132295 7.274113 33 H 5.765003 7.672797 7.290857 11.433745 8.176591 34 H 2.472437 4.238220 3.230779 7.166019 3.842495 35 H 2.116557 4.262414 4.337079 9.826450 5.712864 36 H 3.500438 1.078009 2.212705 6.615009 2.941698 37 H 4.843038 2.749677 2.733020 4.583735 2.162342 38 H 6.878409 5.074190 4.652364 2.675485 3.409008 39 H 6.196428 5.885956 4.639680 2.676981 3.408394 40 H 3.795696 4.040733 2.695231 4.593804 2.151512 41 H 4.914484 7.173013 6.321732 9.840427 6.959900 42 H 7.673123 10.098246 9.677609 14.006765 10.673364 43 H 6.553855 8.825501 8.721245 13.714117 9.936402 44 H 3.389625 5.142788 5.042566 9.979776 6.185778 45 H 2.566841 3.941374 3.586674 8.235881 4.554993 46 H 2.787254 4.837150 4.226191 8.612058 5.121347 47 H 2.699967 4.507756 4.411486 9.447363 5.595221 48 H 3.448662 5.731594 5.427905 10.274702 6.552499 21 22 23 24 25 21 C 0.000000 22 C 1.386062 0.000000 23 C 2.414972 1.403412 0.000000 24 C 2.788054 2.424917 1.402046 0.000000 25 C 2.413903 2.789272 2.415705 1.387479 0.000000 26 C 8.092950 9.142111 9.111423 8.006461 6.789963 27 C 8.752617 9.668018 9.438271 8.221782 7.130838 28 C 10.132731 11.048186 10.793138 9.553441 8.486010 29 C 10.905312 11.919856 11.788788 10.600784 9.452278 30 C 10.393789 11.508563 11.539571 10.444356 9.206726 31 C 9.042529 10.180982 10.273429 9.230667 7.962082 32 H 8.001988 8.491835 8.310617 7.603003 7.057916 33 H 9.189745 10.170898 10.253887 9.355391 8.282880 34 H 5.163995 6.059521 5.914742 4.801811 3.614928 35 H 6.815030 8.088196 8.424830 7.566285 6.188556 36 H 2.938431 4.258932 5.283006 5.290132 4.292717 37 H 1.083029 2.130893 3.389731 3.870832 3.401205 38 H 2.146155 1.082769 2.156994 3.405772 3.872009 39 H 3.870891 3.406047 2.155770 1.082841 2.146964 40 H 3.394740 3.870964 3.395097 2.140804 1.081695 41 H 8.303123 9.104231 8.745002 7.479475 6.489856 42 H 11.979330 12.982505 12.821829 11.612717 10.486049 43 H 11.126445 12.293331 12.405898 11.354586 10.083946 44 H 7.142727 8.315900 8.653187 7.883373 6.636427 45 H 5.486063 6.600482 6.922441 6.210149 5.012071 46 H 6.481740 7.468285 7.347047 6.183677 4.953892 47 H 6.799491 7.953161 8.105238 7.131996 5.820745 48 H 7.860630 8.964438 8.967893 7.851544 6.568271 26 27 28 29 30 26 C 0.000000 27 C 1.398611 0.000000 28 C 2.409951 1.384671 0.000000 29 C 2.835140 2.432305 1.384753 0.000000 30 C 2.449711 2.788052 2.378813 1.392226 0.000000 31 C 1.395898 2.377116 2.714813 2.394710 1.384450 32 H 5.751527 5.787660 6.622311 7.364593 7.336578 33 H 3.141505 3.641272 4.056958 4.079110 3.626079 34 H 3.210986 3.610878 4.993360 5.889279 5.655877 35 H 2.788486 4.070410 5.030254 5.097880 4.143803 36 H 7.333108 8.347326 9.632341 10.069683 9.255285 37 H 8.387361 9.188048 10.556459 11.217464 10.582192 38 H 10.114557 10.685727 12.068863 12.912317 12.455515 39 H 8.234124 8.266668 9.543948 10.681189 10.665235 40 H 5.979616 6.205614 7.536095 8.548660 8.393643 41 H 2.149446 1.080365 2.143860 3.403542 3.868264 42 H 3.917121 3.406678 2.147642 1.082192 2.164911 43 H 3.414687 3.870088 3.375433 2.163455 1.082574 44 H 2.769013 4.020491 4.965857 5.037700 4.104645 45 H 3.477344 4.502630 5.730532 6.167662 5.466663 46 H 3.353915 3.693445 4.755721 5.449181 5.224821 47 H 4.023759 4.758384 5.659384 5.969308 5.401550 48 H 2.684296 3.229972 3.953687 4.246057 3.839701 31 32 33 34 35 31 C 0.000000 32 H 6.576991 0.000000 33 H 3.122092 4.164359 0.000000 34 H 4.459794 5.118177 4.967646 0.000000 35 H 2.871063 7.161510 4.804804 3.504889 0.000000 36 H 7.897195 8.727266 8.590444 5.277535 5.201265 37 H 9.206964 8.393575 9.350154 5.685428 6.826813 38 H 11.111499 9.211276 11.004543 7.076511 8.953410 39 H 9.528151 7.719403 9.640854 5.086684 8.104377 40 H 7.208574 6.736892 7.700236 2.843315 5.652620 41 H 3.365462 5.465347 4.186358 3.162926 4.547077 42 H 3.387783 8.151367 4.847291 6.939197 6.104645 43 H 2.135698 8.107608 4.145571 6.579452 4.614757 44 H 2.856126 5.150710 2.739824 3.667852 2.551706 45 H 4.137778 4.584652 3.818766 2.580096 3.011579 46 H 4.257066 7.608525 6.280742 2.720171 3.065478 47 H 4.426698 8.712957 6.842900 3.936594 2.501430 48 H 3.057255 8.031879 5.741704 3.788448 2.478357 36 37 38 39 40 36 H 0.000000 37 H 2.323636 0.000000 38 H 4.717992 2.453553 0.000000 39 H 6.301423 4.953631 4.300261 0.000000 40 H 4.765285 4.297995 4.953704 2.468472 0.000000 41 H 8.247204 8.847830 10.142802 7.424840 5.522766 42 H 11.130730 12.298161 13.980670 11.651484 9.561523 43 H 9.767246 11.233235 13.210086 11.626571 9.310785 44 H 6.023593 7.136108 9.114379 8.408139 6.203971 45 H 4.839097 5.568130 7.409038 6.787609 4.707023 46 H 5.847459 6.919799 8.492628 6.403673 4.074510 47 H 5.398391 6.992135 8.882830 7.543560 5.162735 48 H 6.725701 8.141473 9.951815 8.114003 5.733944 41 42 43 44 45 41 H 0.000000 42 H 4.286311 0.000000 43 H 4.950415 2.522680 0.000000 44 H 4.497059 6.038242 4.584495 0.000000 45 H 4.572361 7.225995 6.120286 1.767121 0.000000 46 H 3.555559 6.397339 6.049259 4.796817 4.449097 47 H 4.944361 6.879366 5.969055 4.902807 4.832896 48 H 3.609671 5.139167 4.522988 4.422093 4.749948 46 47 48 46 H 0.000000 47 H 1.771148 0.000000 48 H 1.771476 1.767682 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): 0.2264569 0.0706587 0.0648477 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 3101.2024211359 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 : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.04D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.36D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-104892.chk" B after Tr= -0.000533 -0.000201 0.000347 Rot= 1.000000 0.000010 -0.000008 0.000012 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1523. Iteration 1 A*A^-1 deviation from orthogonality is 2.53D-15 for 2846 2431. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1523. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2909 1492. Error on total polarization charges = 0.01062 SCF Done: E(RB3LYP) = -1795.81342391 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 -0.000006559 -0.000009230 0.000001780 2 9 0.000002910 0.000001215 -0.000003549 3 9 0.000006802 0.000000613 -0.000004327 4 8 -0.000000863 -0.000004795 -0.000015725 5 7 -0.000019347 0.000014088 0.000000933 6 7 0.000008159 0.000006362 -0.000001575 7 7 0.000003369 0.000002565 0.000004060 8 7 -0.000022799 0.000003902 -0.000003117 9 7 -0.000007487 0.000006920 -0.000008089 10 6 0.000001908 -0.000003662 0.000005887 11 6 -0.000004312 -0.000018232 0.000008078 12 6 -0.000002319 -0.000016883 -0.000005317 13 6 -0.000012097 0.000013525 -0.000006203 14 6 0.000014772 -0.000001885 0.000005229 15 6 -0.000004432 0.000001346 0.000003350 16 6 0.000036884 -0.000008725 -0.000001195 17 6 -0.000000888 0.000004644 -0.000003152 18 6 0.000002167 -0.000008668 0.000011641 19 6 0.000014558 -0.000012500 0.000015693 20 6 0.000004436 -0.000001039 -0.000003940 21 6 0.000003112 -0.000005768 -0.000011413 22 6 0.000005575 -0.000001674 -0.000012634 23 6 -0.000003438 0.000003438 -0.000001839 24 6 -0.000008097 0.000004415 0.000006905 25 6 -0.000009865 0.000007376 0.000005528 26 6 0.000000759 -0.000003916 0.000005359 27 6 0.000009008 -0.000003917 -0.000004743 28 6 -0.000017583 0.000004118 0.000013280 29 6 0.000014702 0.000001500 -0.000007890 30 6 -0.000000017 0.000000074 0.000003660 31 6 -0.000008132 -0.000001650 0.000002601 32 1 0.000000841 0.000004649 0.000001562 33 1 -0.000002373 0.000004896 -0.000001866 34 1 -0.000005322 0.000007134 0.000004269 35 1 0.000003323 0.000008812 -0.000003420 36 1 0.000000124 -0.000000489 0.000000537 37 1 -0.000002787 -0.000000812 0.000000326 38 1 0.000001753 -0.000002154 0.000000196 39 1 0.000001139 0.000000354 0.000002008 40 1 0.000000736 -0.000000384 -0.000001462 41 1 -0.000000118 0.000002831 -0.000000295 42 1 -0.000001109 0.000000680 0.000002431 43 1 -0.000001490 0.000000148 -0.000000540 44 1 -0.000004209 0.000004871 -0.000004137 45 1 0.000004412 0.000000136 0.000005570 46 1 0.000003343 0.000002212 0.000000332 47 1 -0.000000737 -0.000005669 -0.000002051 48 1 0.000001588 -0.000000773 -0.000002737 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036884 RMS 0.000007412 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000022041 RMS 0.000004377 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= -3.29D-08 DEPred=-4.01D-08 R= 8.18D-01 Trust test= 8.18D-01 RLast= 2.41D-03 DXMaxT set to 3.06D-01 ITU= 0 0 0 0 0 1 1 1 1 -1 1 0 Eigenvalues --- 0.00152 0.00235 0.00276 0.00464 0.00737 Eigenvalues --- 0.00881 0.01015 0.01262 0.01512 0.01568 Eigenvalues --- 0.01762 0.01832 0.01910 0.02034 0.02055 Eigenvalues --- 0.02114 0.02121 0.02140 0.02156 0.02158 Eigenvalues --- 0.02160 0.02187 0.02193 0.02198 0.02208 Eigenvalues --- 0.02228 0.02236 0.02261 0.02279 0.02284 Eigenvalues --- 0.02322 0.02410 0.02462 0.02495 0.02886 Eigenvalues --- 0.03977 0.04395 0.04528 0.05032 0.05421 Eigenvalues --- 0.05507 0.05573 0.05718 0.05981 0.06174 Eigenvalues --- 0.06911 0.08252 0.08520 0.09720 0.12851 Eigenvalues --- 0.15517 0.15827 0.15878 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16005 Eigenvalues --- 0.16017 0.16067 0.16115 0.16682 0.17707 Eigenvalues --- 0.18458 0.19219 0.20519 0.22037 0.22299 Eigenvalues --- 0.22375 0.22786 0.22991 0.23539 0.23631 Eigenvalues --- 0.24241 0.24370 0.24769 0.24915 0.24992 Eigenvalues --- 0.25011 0.25085 0.25165 0.25768 0.26096 Eigenvalues --- 0.26681 0.27158 0.28299 0.28776 0.29239 Eigenvalues --- 0.30044 0.32021 0.33288 0.34567 0.34713 Eigenvalues --- 0.34760 0.34799 0.35019 0.35124 0.35523 Eigenvalues --- 0.35627 0.35640 0.35650 0.35684 0.35744 Eigenvalues --- 0.35796 0.36004 0.36125 0.36241 0.36541 Eigenvalues --- 0.37322 0.37695 0.41288 0.41571 0.42159 Eigenvalues --- 0.42518 0.42869 0.44210 0.45197 0.46034 Eigenvalues --- 0.46191 0.46385 0.46703 0.46954 0.47175 Eigenvalues --- 0.48040 0.48243 0.48569 0.49384 0.50947 Eigenvalues --- 0.51285 0.52309 0.53271 0.53950 0.59292 Eigenvalues --- 0.63573 0.67283 1.31732 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-4.68741486D-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: 1.75993 -0.40012 -0.38071 0.02090 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00093401 RMS(Int)= 0.00000029 Iteration 2 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31000 0.00001 0.00003 0.00002 0.00006 3.31006 R2 3.26184 -0.00000 -0.00003 -0.00000 -0.00003 3.26181 R3 2.58653 -0.00000 -0.00001 -0.00000 -0.00002 2.58651 R4 2.56396 0.00001 0.00000 -0.00000 -0.00000 2.56395 R5 2.67230 -0.00001 0.00003 -0.00003 -0.00001 2.67230 R6 1.84078 0.00000 0.00003 -0.00002 0.00001 1.84079 R7 2.56973 0.00001 -0.00000 0.00002 0.00002 2.56974 R8 2.55311 -0.00001 0.00000 -0.00001 -0.00000 2.55310 R9 2.74718 0.00000 0.00003 -0.00001 0.00002 2.74720 R10 2.49727 -0.00000 -0.00002 0.00000 -0.00002 2.49725 R11 2.57374 -0.00000 0.00004 -0.00001 0.00003 2.57376 R12 2.49734 0.00001 -0.00000 0.00001 0.00000 2.49735 R13 2.46041 -0.00001 -0.00000 -0.00002 -0.00002 2.46039 R14 2.61545 0.00001 0.00001 0.00001 0.00002 2.61547 R15 2.18478 -0.00001 0.00002 -0.00001 0.00001 2.18478 R16 2.03961 0.00000 -0.00001 0.00001 0.00000 2.03961 R17 2.03853 0.00000 -0.00001 0.00001 0.00000 2.03853 R18 2.95286 -0.00000 -0.00001 0.00001 -0.00001 2.95286 R19 2.05913 0.00001 -0.00001 0.00002 0.00000 2.05914 R20 2.05721 0.00000 -0.00002 0.00001 -0.00000 2.05721 R21 2.97849 -0.00001 0.00009 -0.00007 0.00002 2.97851 R22 2.89673 -0.00000 -0.00006 0.00002 -0.00004 2.89669 R23 2.91448 0.00000 -0.00001 0.00000 -0.00001 2.91447 R24 2.85451 0.00001 -0.00000 0.00001 0.00001 2.85452 R25 2.06222 0.00000 -0.00002 0.00001 -0.00001 2.06221 R26 2.06110 0.00000 -0.00001 0.00000 -0.00001 2.06110 R27 2.06353 0.00000 0.00001 0.00001 0.00001 2.06354 R28 2.06189 0.00000 -0.00001 0.00001 -0.00000 2.06189 R29 2.59055 -0.00000 0.00001 -0.00000 0.00000 2.59055 R30 2.03714 0.00000 -0.00001 0.00000 -0.00000 2.03714 R31 2.78468 -0.00001 0.00002 -0.00002 0.00000 2.78468 R32 2.70143 0.00001 -0.00002 0.00003 0.00000 2.70143 R33 2.65358 -0.00001 0.00002 -0.00002 -0.00000 2.65358 R34 2.65184 -0.00001 0.00001 -0.00002 -0.00001 2.65183 R35 2.61928 0.00000 0.00001 -0.00001 0.00001 2.61929 R36 2.04663 0.00000 -0.00002 0.00001 -0.00001 2.04662 R37 2.65206 -0.00001 0.00000 -0.00001 -0.00001 2.65205 R38 2.04614 0.00000 -0.00001 0.00001 -0.00001 2.04613 R39 2.64948 -0.00001 -0.00000 -0.00001 -0.00001 2.64947 R40 2.62195 0.00000 0.00002 -0.00000 0.00001 2.62197 R41 2.04627 -0.00000 -0.00001 0.00000 -0.00001 2.04626 R42 2.04411 0.00000 -0.00001 0.00000 -0.00001 2.04410 R43 2.64299 0.00000 -0.00000 0.00001 0.00001 2.64300 R44 2.63787 0.00000 -0.00003 0.00002 -0.00001 2.63785 R45 2.61665 -0.00001 -0.00001 -0.00000 -0.00001 2.61664 R46 2.04159 -0.00000 0.00001 -0.00001 0.00001 2.04160 R47 2.61680 -0.00001 0.00002 -0.00001 0.00001 2.61682 R48 2.63093 0.00000 -0.00002 0.00001 -0.00001 2.63091 R49 2.04505 -0.00000 0.00001 -0.00001 0.00000 2.04505 R50 2.61623 0.00000 0.00002 -0.00000 0.00002 2.61625 R51 2.04577 0.00000 -0.00001 0.00000 -0.00000 2.04577 A1 1.55859 0.00000 -0.00002 0.00002 -0.00001 1.55859 A2 1.87903 -0.00002 0.00001 -0.00008 -0.00007 1.87896 A3 1.90612 -0.00001 0.00002 -0.00003 -0.00001 1.90611 A4 2.11016 0.00000 -0.00005 0.00001 -0.00004 2.11011 A5 2.26691 0.00000 0.00004 0.00002 0.00006 2.26696 A6 1.79308 0.00001 -0.00003 0.00004 0.00001 1.79309 A7 1.79235 0.00000 -0.00003 0.00002 -0.00001 1.79234 A8 1.96827 0.00001 0.00001 0.00001 0.00003 1.96830 A9 2.00479 -0.00001 0.00004 -0.00004 -0.00000 2.00479 A10 2.12483 0.00001 -0.00001 0.00003 0.00002 2.12486 A11 2.15354 0.00000 -0.00003 0.00001 -0.00002 2.15352 A12 1.92843 0.00000 0.00001 0.00001 0.00001 1.92844 A13 2.14989 0.00000 -0.00006 0.00002 -0.00004 2.14985 A14 2.20484 -0.00000 0.00005 -0.00003 0.00002 2.20486 A15 1.98713 0.00001 -0.00002 0.00003 0.00001 1.98714 A16 1.89703 -0.00000 -0.00001 0.00002 0.00001 1.89704 A17 1.85036 -0.00001 -0.00000 -0.00006 -0.00006 1.85030 A18 1.92581 -0.00000 0.00001 -0.00001 0.00001 1.92581 A19 1.90756 0.00000 0.00002 -0.00001 0.00002 1.90757 A20 1.89256 0.00000 -0.00000 0.00002 0.00001 1.89258 A21 1.91733 0.00000 0.00001 0.00001 0.00002 1.91736 A22 1.92539 -0.00000 0.00003 -0.00010 -0.00007 1.92532 A23 1.86386 -0.00001 0.00000 -0.00002 -0.00001 1.86384 A24 1.90170 -0.00001 -0.00001 -0.00001 -0.00002 1.90168 A25 1.92413 0.00001 -0.00005 0.00009 0.00004 1.92417 A26 1.93136 0.00000 0.00002 0.00003 0.00004 1.93141 A27 1.95828 0.00000 0.00001 -0.00001 0.00000 1.95828 A28 1.93575 0.00001 -0.00005 0.00004 -0.00001 1.93574 A29 1.87876 -0.00001 0.00004 -0.00006 -0.00002 1.87874 A30 1.91392 -0.00001 0.00005 -0.00002 0.00003 1.91394 A31 1.89347 0.00000 -0.00002 0.00002 0.00000 1.89347 A32 1.88126 0.00000 -0.00003 0.00003 -0.00000 1.88126 A33 1.93352 -0.00001 0.00009 -0.00006 0.00003 1.93355 A34 1.92090 0.00001 -0.00005 0.00005 -0.00000 1.92090 A35 1.93270 0.00000 -0.00005 0.00002 -0.00003 1.93267 A36 1.89330 -0.00000 0.00000 0.00000 0.00000 1.89331 A37 1.89492 0.00000 0.00003 -0.00002 0.00001 1.89493 A38 1.88735 -0.00000 -0.00002 0.00001 -0.00001 1.88733 A39 1.97897 -0.00001 0.00000 -0.00002 -0.00002 1.97895 A40 2.13276 -0.00001 -0.00008 -0.00003 -0.00011 2.13264 A41 2.17126 0.00002 0.00008 0.00005 0.00013 2.17139 A42 1.93088 -0.00000 0.00005 -0.00002 0.00003 1.93091 A43 2.10288 0.00000 -0.00004 0.00002 -0.00003 2.10286 A44 2.24917 0.00000 -0.00000 0.00000 0.00000 2.24917 A45 1.98798 -0.00000 -0.00004 0.00001 -0.00003 1.98795 A46 2.08960 -0.00000 0.00002 -0.00002 0.00001 2.08960 A47 2.20548 0.00000 0.00002 0.00000 0.00002 2.20551 A48 2.11597 0.00000 0.00002 -0.00000 0.00002 2.11599 A49 2.09745 0.00000 0.00001 0.00000 0.00001 2.09746 A50 2.06976 -0.00000 -0.00003 -0.00000 -0.00003 2.06973 A51 2.11126 0.00000 0.00002 -0.00000 0.00002 2.11128 A52 2.09825 -0.00000 0.00002 -0.00000 0.00002 2.09827 A53 2.07354 -0.00000 -0.00004 0.00000 -0.00003 2.07350 A54 2.09325 0.00000 -0.00001 0.00002 0.00001 2.09326 A55 2.09888 0.00000 -0.00001 0.00000 -0.00000 2.09888 A56 2.09102 -0.00000 0.00002 -0.00002 -0.00000 2.09101 A57 2.09644 0.00000 -0.00001 0.00002 0.00000 2.09645 A58 2.09900 0.00001 0.00000 0.00001 0.00001 2.09901 A59 2.08774 -0.00001 0.00001 -0.00003 -0.00002 2.08772 A60 2.09424 0.00001 -0.00002 0.00002 0.00000 2.09425 A61 2.09093 -0.00000 0.00002 -0.00002 0.00000 2.09093 A62 2.09801 -0.00000 -0.00001 0.00000 -0.00000 2.09801 A63 2.11005 0.00000 0.00003 -0.00000 0.00002 2.11007 A64 2.08369 -0.00000 -0.00001 0.00000 -0.00001 2.08368 A65 2.08942 -0.00000 -0.00002 0.00000 -0.00001 2.08941 A66 2.09938 -0.00001 -0.00001 -0.00001 -0.00002 2.09936 A67 2.14936 0.00001 0.00000 0.00002 0.00002 2.14937 A68 2.03439 -0.00000 0.00001 -0.00001 0.00000 2.03440 A69 2.09375 -0.00000 0.00002 -0.00001 0.00001 2.09376 A70 2.08898 0.00000 0.00002 -0.00000 0.00002 2.08900 A71 2.10046 0.00000 -0.00004 0.00001 -0.00003 2.10043 A72 2.06719 -0.00000 0.00001 -0.00000 0.00001 2.06719 A73 2.07153 -0.00000 0.00003 -0.00002 0.00001 2.07154 A74 2.14447 0.00001 -0.00004 0.00002 -0.00001 2.14445 A75 2.05736 -0.00000 0.00001 -0.00001 0.00000 2.05736 A76 2.10410 0.00000 0.00000 0.00001 0.00001 2.10411 A77 2.12173 0.00000 -0.00002 0.00001 -0.00001 2.12172 A78 2.08013 0.00000 0.00001 0.00000 0.00001 2.08014 A79 2.11874 -0.00000 -0.00003 0.00001 -0.00002 2.11872 A80 2.08432 -0.00000 0.00002 -0.00001 0.00001 2.08433 A81 2.08346 0.00000 0.00000 0.00001 0.00002 2.08348 A82 2.04345 -0.00000 0.00001 -0.00002 -0.00000 2.04345 A83 2.15627 -0.00000 -0.00002 0.00000 -0.00002 2.15626 A84 3.14017 0.00000 0.00016 -0.00014 0.00002 3.14019 A85 3.14386 -0.00000 0.00004 -0.00016 -0.00011 3.14375 D1 -0.00117 0.00000 -0.00017 0.00027 0.00010 -0.00108 D2 3.11994 0.00000 -0.00011 0.00006 -0.00004 3.11990 D3 0.00741 -0.00000 0.00016 -0.00027 -0.00011 0.00730 D4 -3.11217 -0.00000 -0.00004 -0.00011 -0.00015 -3.11232 D5 1.26900 -0.00001 -0.00022 -0.00022 -0.00044 1.26856 D6 -0.82776 -0.00000 -0.00023 -0.00015 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0.00004 -0.00021 D25 3.13356 -0.00000 -0.00010 0.00002 -0.00008 3.13348 D26 -0.00544 -0.00000 0.00014 -0.00020 -0.00005 -0.00549 D27 -3.12602 0.00000 0.00008 0.00002 0.00009 -3.12593 D28 0.01148 -0.00000 -0.00002 -0.00002 -0.00004 0.01144 D29 3.13722 0.00000 -0.00001 0.00005 0.00004 3.13726 D30 0.92442 -0.00000 0.00004 -0.00042 -0.00038 0.92404 D31 3.03550 -0.00001 0.00008 -0.00054 -0.00046 3.03504 D32 -1.12499 -0.00000 0.00006 -0.00045 -0.00040 -1.12538 D33 3.06284 -0.00000 0.00002 -0.00037 -0.00035 3.06250 D34 -1.10926 -0.00000 0.00005 -0.00049 -0.00043 -1.10969 D35 1.01344 0.00000 0.00004 -0.00040 -0.00037 1.01307 D36 -1.14074 0.00000 0.00004 -0.00035 -0.00032 -1.14106 D37 0.97034 -0.00000 0.00007 -0.00047 -0.00040 0.96994 D38 3.09304 0.00000 0.00006 -0.00039 -0.00034 3.09270 D39 -1.07624 0.00000 -0.00007 0.00004 -0.00003 -1.07628 D40 1.07084 0.00000 -0.00004 0.00003 -0.00000 1.07084 D41 3.12495 0.00000 -0.00007 0.00005 -0.00002 3.12493 D42 3.10080 0.00000 -0.00010 0.00010 -0.00000 3.10079 D43 -1.03530 0.00000 -0.00006 0.00009 0.00003 -1.03528 D44 1.01880 0.00000 -0.00010 0.00011 0.00001 1.01881 D45 0.98250 -0.00000 -0.00004 -0.00002 -0.00006 0.98244 D46 3.12959 -0.00001 -0.00000 -0.00003 -0.00003 3.12956 D47 -1.09949 -0.00000 -0.00004 -0.00001 -0.00005 -1.09954 D48 -0.01686 -0.00000 -0.00014 0.00010 -0.00004 -0.01690 D49 3.13680 -0.00000 -0.00006 0.00005 -0.00002 3.13678 D50 2.06536 0.00000 -0.00015 0.00014 -0.00001 2.06535 D51 -1.06417 0.00000 -0.00007 0.00009 0.00002 -1.06415 D52 -2.11284 0.00000 -0.00019 0.00021 0.00002 -2.11282 D53 1.04082 0.00000 -0.00011 0.00016 0.00005 1.04087 D54 1.02857 0.00000 0.00009 -0.00013 -0.00004 1.02853 D55 3.12235 0.00000 0.00012 -0.00013 -0.00001 3.12234 D56 -1.07498 0.00001 0.00003 -0.00008 -0.00005 -1.07504 D57 -1.13077 -0.00000 0.00011 -0.00016 -0.00005 -1.13082 D58 0.96301 -0.00000 0.00014 -0.00016 -0.00002 0.96299 D59 3.04886 -0.00000 0.00005 -0.00011 -0.00006 3.04880 D60 3.10192 -0.00000 0.00013 -0.00019 -0.00006 3.10186 D61 -1.08749 -0.00000 0.00016 -0.00020 -0.00004 -1.08752 D62 0.99836 -0.00000 0.00007 -0.00014 -0.00007 0.99829 D63 2.32245 0.00000 0.00016 0.00026 0.00042 2.32287 D64 -0.84193 -0.00000 0.00024 0.00003 0.00026 -0.84166 D65 -1.78825 0.00000 0.00018 0.00026 0.00043 -1.78782 D66 1.33056 0.00000 0.00025 0.00003 0.00028 1.33084 D67 0.26987 0.00000 0.00016 0.00029 0.00045 0.27031 D68 -2.89451 0.00000 0.00024 0.00006 0.00030 -2.89422 D69 -0.01210 0.00000 -0.00011 0.00022 0.00011 -0.01199 D70 -3.13660 0.00000 -0.00012 0.00015 0.00003 -3.13657 D71 3.10513 0.00000 0.00010 0.00005 0.00015 3.10528 D72 -0.01937 0.00000 0.00009 -0.00002 0.00007 -0.01930 D73 2.86531 0.00000 0.00103 0.00001 0.00105 2.86636 D74 -0.27975 0.00000 0.00106 -0.00000 0.00106 -0.27869 D75 -0.29428 0.00000 0.00105 0.00009 0.00113 -0.29315 D76 2.84385 0.00000 0.00107 0.00007 0.00114 2.84499 D77 3.12662 0.00000 0.00008 -0.00001 0.00007 3.12670 D78 -0.03311 0.00000 0.00015 -0.00002 0.00013 -0.03298 D79 -0.01156 0.00000 0.00006 0.00000 0.00006 -0.01150 D80 3.11190 0.00000 0.00013 -0.00001 0.00012 3.11201 D81 -3.12848 -0.00000 -0.00007 0.00001 -0.00006 -3.12854 D82 0.00616 -0.00000 -0.00006 0.00000 -0.00006 0.00610 D83 0.00974 -0.00000 -0.00004 -0.00001 -0.00005 0.00969 D84 -3.13881 -0.00000 -0.00004 -0.00001 -0.00005 -3.13886 D85 0.00552 -0.00000 -0.00003 -0.00000 -0.00003 0.00549 D86 3.13770 -0.00000 -0.00000 0.00000 0.00000 3.13770 D87 -3.11819 -0.00000 -0.00009 0.00001 -0.00008 -3.11827 D88 0.01399 -0.00000 -0.00007 0.00001 -0.00005 0.01394 D89 3.14154 0.00000 -0.00003 0.00003 -0.00001 3.14153 D90 0.00253 0.00000 -0.00002 0.00001 -0.00002 0.00251 D91 0.00932 0.00000 -0.00006 0.00002 -0.00004 0.00928 D92 -3.12969 -0.00000 -0.00005 0.00000 -0.00005 -3.12974 D93 3.13986 -0.00000 0.00005 -0.00003 0.00002 3.13988 D94 -0.00008 -0.00000 0.00003 -0.00001 0.00001 -0.00007 D95 -0.00432 0.00000 0.00004 -0.00001 0.00003 -0.00429 D96 3.13893 0.00000 0.00001 0.00001 0.00002 3.13894 D97 -0.00191 0.00000 -0.00000 0.00001 0.00001 -0.00191 D98 -3.13653 0.00000 -0.00001 0.00002 0.00001 -3.13652 D99 3.13802 0.00000 0.00002 -0.00000 0.00002 3.13804 D100 0.00340 0.00000 0.00001 0.00000 0.00002 0.00342 D101 -3.13216 0.00000 0.00003 0.00001 0.00004 -3.13212 D102 0.00764 -0.00000 0.00009 -0.00003 0.00006 0.00769 D103 -0.00186 0.00000 -0.00004 0.00005 0.00001 -0.00185 D104 3.13793 0.00000 0.00002 0.00001 0.00003 3.13797 D105 -0.00895 0.00000 -0.00007 0.00007 -0.00000 -0.00895 D106 3.13224 -0.00000 0.00001 -0.00004 -0.00003 3.13221 D107 -3.13889 0.00000 0.00000 0.00002 0.00003 -3.13886 D108 0.00229 -0.00000 0.00009 -0.00009 0.00000 0.00229 D109 -3.14095 -0.00000 -0.00001 -0.00001 -0.00002 -3.14097 D110 0.00063 0.00000 -0.00004 0.00002 -0.00001 0.00062 D111 0.00246 0.00000 -0.00007 0.00003 -0.00004 0.00242 D112 -3.13915 0.00000 -0.00010 0.00007 -0.00003 -3.13918 D113 -3.14128 -0.00000 0.00004 -0.00004 0.00001 -3.14127 D114 -0.00063 0.00000 -0.00000 0.00002 0.00002 -0.00061 D115 0.00033 -0.00000 0.00007 -0.00007 -0.00000 0.00033 D116 3.14098 -0.00000 0.00003 -0.00001 0.00001 3.14099 D117 0.00002 0.00000 -0.00002 0.00004 0.00001 0.00004 D118 -3.14082 0.00000 -0.00005 0.00005 -0.00000 -3.14083 D119 -3.14061 -0.00000 0.00002 -0.00002 0.00000 -3.14061 D120 0.00173 -0.00000 -0.00000 -0.00001 -0.00002 0.00171 D121 3.13980 -0.00000 0.00003 -0.00007 -0.00004 3.13976 D122 -0.00139 0.00000 -0.00006 0.00004 -0.00001 -0.00141 D123 -0.00253 -0.00000 0.00005 -0.00007 -0.00002 -0.00255 D124 3.13947 0.00000 -0.00003 0.00004 0.00000 3.13947 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.005617 0.001800 NO RMS Displacement 0.000934 0.001200 YES Predicted change in Energy=-2.298835D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.939266 8.043770 6.736050 2 9 0 -2.015350 10.798740 2.735160 3 9 0 2.400102 9.325243 -0.079992 4 8 0 1.115665 8.456933 4.459961 5 7 0 1.106482 11.275659 5.077621 6 7 0 2.081608 11.090579 6.007173 7 7 0 2.663603 12.739275 4.572586 8 7 0 -0.476314 7.368007 6.510443 9 7 0 3.723213 4.064754 11.979013 10 6 0 2.988760 11.986682 5.660178 11 6 0 1.477180 12.264813 4.235317 12 6 0 -0.103617 10.470190 5.094504 13 6 0 -0.040700 9.215626 4.165106 14 6 0 -1.336759 8.347054 4.388911 15 6 0 -1.379425 7.114557 3.462774 16 6 0 -1.447265 7.904712 5.829004 17 6 0 -2.155266 7.324516 8.095223 18 6 0 -0.847525 7.036384 7.801880 19 6 0 2.956540 4.570159 11.276567 20 6 0 0.134060 6.412899 8.706991 21 6 0 -0.084152 6.360577 10.093160 22 6 0 0.834653 5.757210 10.937509 23 6 0 2.006237 5.193346 10.409311 24 6 0 2.239711 5.247888 9.027924 25 6 0 1.312569 5.852321 8.191153 26 6 0 0.074740 9.647018 2.698734 27 6 0 1.196433 9.288338 1.944229 28 6 0 1.299103 9.691128 0.623429 29 6 0 0.328167 10.449688 -0.008573 30 6 0 -0.794272 10.816009 0.729135 31 6 0 -0.895222 10.412847 2.049740 32 1 0 3.909315 12.105509 6.210977 33 1 0 0.863416 12.602622 3.415032 34 1 0 0.968659 8.014587 5.315294 35 1 0 -2.199616 8.977059 4.166520 36 1 0 -2.700305 7.140992 9.007007 37 1 0 -0.971437 6.809139 10.522651 38 1 0 0.656506 5.726566 12.005078 39 1 0 3.143864 4.815950 8.617472 40 1 0 1.495000 5.887714 7.125543 41 1 0 1.979990 8.698614 2.397505 42 1 0 0.447132 10.744441 -1.043034 43 1 0 -1.588153 11.407850 0.291595 44 1 0 -0.947805 11.102433 4.820730 45 1 0 -0.235302 10.147597 6.125865 46 1 0 -0.509470 6.477328 3.626212 47 1 0 -2.279553 6.528706 3.660175 48 1 0 -1.395290 7.418981 2.415116 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.944755 0.000000 3 F 8.752683 5.439898 0.000000 4 O 4.668378 4.273436 4.797386 0.000000 5 N 5.437239 3.931973 5.663793 2.885620 0.000000 6 N 5.918064 5.251315 6.345977 3.203592 1.359850 7 N 7.623679 5.388359 5.776810 4.554915 2.195873 8 N 2.563920 5.328351 7.452408 2.815073 4.452860 9 N 9.365354 12.795566 13.222820 9.089923 10.318606 10 C 7.200385 5.916760 6.354473 4.172306 2.094730 11 C 6.601202 4.074016 5.302334 3.831594 1.351044 12 C 4.077143 3.054369 5.861307 2.437724 1.453755 13 C 4.047800 2.906929 4.897998 1.414119 2.528328 14 C 2.858159 3.034163 5.906951 2.455912 3.875625 15 C 3.743111 3.808809 5.632330 3.003636 5.109035 16 C 1.751610 4.274341 7.192800 2.957674 4.295286 17 C 1.726074 6.389060 9.570184 5.019610 5.946129 18 C 2.554643 6.418005 8.826656 4.128013 5.404736 19 C 8.212356 11.682061 12.324442 8.059898 9.317369 20 C 3.998710 7.714812 9.530360 4.814446 6.145271 21 C 4.717521 8.807212 10.883648 6.129209 7.122589 22 C 6.092871 10.040820 11.686181 7.023254 8.053909 23 C 6.787913 10.319215 11.280655 6.843894 8.138243 24 C 6.315968 9.408314 9.980214 5.694536 7.295418 25 C 4.999787 8.081458 9.036357 4.554621 6.256927 26 C 5.287207 2.386685 3.637604 2.366801 3.062037 27 C 6.450930 3.636267 2.355346 2.650785 3.711560 28 C 7.618510 4.083114 1.356786 4.034336 4.731561 29 C 7.871118 3.625187 2.358472 4.955706 5.211274 30 C 6.954807 2.348503 3.616779 4.809590 4.767964 31 C 5.634904 1.368723 4.071584 3.698436 3.730861 32 H 7.979754 6.992181 7.041583 4.917585 3.135126 33 H 6.802403 3.464608 5.031681 4.282785 2.141055 34 H 4.158278 4.828344 5.733757 0.974103 3.272624 35 H 2.832065 2.324063 6.269888 3.368638 4.128432 36 H 2.455475 7.292760 10.647002 6.080210 6.857636 37 H 4.442410 8.812019 11.406756 6.620229 7.342744 38 H 6.786875 10.899410 12.729474 8.037072 8.887326 39 H 7.138841 9.849511 9.825110 5.886871 7.642598 40 H 4.946008 7.464328 8.034647 3.721573 5.777099 41 H 6.591727 4.526288 2.589817 2.249265 3.819319 42 H 8.903677 4.510157 2.599166 5.996881 6.178945 43 H 7.394156 2.554315 4.514588 5.778738 5.494050 44 H 4.121866 2.362517 6.195479 3.374423 2.077521 45 H 3.479918 3.884513 6.792222 2.731061 2.042480 46 H 4.246027 4.662216 5.505649 2.693518 5.267055 47 H 3.491655 4.377059 6.611250 3.985626 6.000662 48 H 4.630842 3.451040 4.925890 3.400533 5.312416 6 7 8 9 10 6 N 0.000000 7 N 2.261627 0.000000 8 N 4.544644 6.516509 0.000000 9 N 9.365893 11.455359 7.645441 0.000000 10 C 1.321488 1.361976 5.836253 10.159923 0.000000 11 C 2.209895 1.321539 5.742042 11.500020 2.095820 12 C 2.448072 3.616442 3.430354 10.152374 3.490348 13 C 3.378291 4.460425 3.017294 10.087402 4.369395 14 C 4.672359 5.943756 2.489939 10.077255 5.794232 15 C 5.853330 7.015355 3.188751 10.385786 6.902697 16 C 4.757567 6.469221 1.301982 8.905152 6.030696 17 C 6.041050 8.059162 2.309177 7.763144 7.357054 18 C 5.313877 7.435006 1.384045 6.868091 6.618868 19 C 8.428991 10.571831 6.506026 1.156137 9.303208 20 C 5.741311 7.969625 2.471763 5.394621 6.964153 21 C 6.615038 8.872130 3.742268 4.829418 7.794047 22 C 7.369391 9.623228 4.890012 3.506126 8.443738 23 C 7.359474 9.562454 5.108168 2.585670 8.346797 24 C 6.579283 8.726431 4.267248 3.508492 7.570610 25 C 5.727175 7.896167 2.884821 4.832648 6.844401 26 C 4.130032 4.446975 4.475118 11.427888 4.768196 27 C 4.532011 4.579281 5.228390 11.591693 4.929683 28 C 5.617426 5.171934 6.573122 12.902778 5.787344 29 C 6.298770 5.628809 7.255447 13.999855 6.447933 30 C 6.016956 5.516155 6.738942 13.876126 6.324318 31 C 4.998211 4.943910 5.417048 12.657752 5.531503 32 H 2.100507 2.153550 6.462766 9.897405 1.079315 33 H 3.238744 2.144593 6.227170 12.426400 3.152325 34 H 3.343513 5.074162 1.983531 8.221551 4.469596 35 H 5.117016 6.161985 3.324574 10.965660 6.181269 36 H 6.889480 8.931761 3.351194 7.717360 8.188249 37 H 6.931187 9.153322 4.081089 5.629599 8.132266 38 H 8.171806 10.413859 5.845393 3.488121 9.213371 39 H 6.878446 8.909031 4.904922 3.492836 7.758160 40 H 5.353939 7.404532 2.540806 5.643075 6.447947 41 H 4.331458 4.639531 4.971941 10.785026 4.740680 42 H 7.245464 6.358246 8.325147 14.997488 7.275719 43 H 6.799680 6.178754 7.498706 14.789436 7.078479 44 H 3.253480 3.972794 4.125938 11.071962 4.121057 45 H 2.504272 4.187257 2.816399 9.323635 3.740812 46 H 5.802133 7.083502 3.018808 9.669820 6.835760 47 H 6.733410 7.989896 3.475647 10.550229 7.845038 48 H 6.202606 7.030989 4.197477 11.354208 7.114366 11 12 13 14 15 11 C 0.000000 12 C 2.541219 0.000000 13 C 3.406821 1.562584 0.000000 14 C 4.826042 2.554644 1.576159 0.000000 15 C 5.939878 3.943413 2.588426 1.542271 0.000000 16 C 5.486593 2.987735 2.542731 1.510545 2.495595 17 C 7.245694 4.807166 4.847010 3.930940 4.701659 18 C 6.742484 4.435573 4.315807 3.688572 4.372285 19 C 10.534487 9.077049 9.007591 8.951936 9.291389 20 C 7.486303 5.437661 5.339901 4.954804 5.503161 21 C 8.462393 6.471156 6.579895 6.168758 6.797665 22 C 9.363819 7.565265 7.654562 7.369292 7.913040 23 C 9.402327 7.780986 7.704465 7.574082 7.962923 24 C 8.531575 6.945172 6.677591 6.626946 6.895904 25 C 7.536298 5.737554 5.417768 5.263048 5.585485 26 C 3.343767 2.539516 1.532864 2.557134 3.018561 27 C 3.766604 3.607095 2.543242 3.644111 3.696802 28 C 4.438615 4.750271 3.816366 4.788858 4.677083 29 C 4.756628 5.121353 4.367902 5.150817 5.107760 30 C 4.421746 4.433175 3.864582 4.447919 4.638527 31 C 3.719517 3.146508 2.576493 3.151853 3.620751 32 H 3.137497 4.474863 5.304679 6.705758 7.773866 33 H 1.078744 2.881501 3.584938 4.888667 5.928868 34 H 4.414676 2.688588 1.945310 2.506725 3.123361 35 H 4.932838 2.735655 2.172058 1.091277 2.153343 36 H 8.153156 5.756216 5.900984 4.963936 5.699469 37 H 8.677020 6.604634 6.861183 6.334146 7.078248 38 H 10.187805 8.416400 8.609576 8.297353 8.890585 39 H 8.801516 7.411334 7.022974 7.101085 7.232887 40 H 7.001508 5.261158 4.711429 4.642884 4.814908 41 H 4.043284 3.841055 2.734027 3.884599 3.863897 42 H 5.588695 6.168299 5.449769 6.199658 6.067510 43 H 5.067898 5.113804 4.712170 5.120515 5.341564 44 H 2.752161 1.089650 2.193791 2.816001 4.234796 45 H 3.315022 1.088629 2.179682 2.733527 4.195284 46 H 6.149209 4.273587 2.829918 2.182199 1.090686 47 H 6.880897 4.725176 3.533689 2.174007 1.091979 48 H 5.919992 4.261152 2.850494 2.181883 1.091106 16 17 18 19 20 16 C 0.000000 17 C 2.444103 0.000000 18 C 2.237391 1.370860 0.000000 19 C 7.758136 6.621027 5.711972 0.000000 20 C 3.606786 2.538961 1.473590 4.238491 0.000000 21 C 4.735552 3.034872 2.507871 3.721808 1.404215 22 C 5.992974 4.413010 3.781293 2.454884 2.428162 23 C 6.344871 5.216800 4.282458 1.429535 2.808959 24 C 5.557481 4.949560 3.772655 2.455515 2.427759 25 C 4.172378 3.768613 2.493901 3.723756 1.403289 26 C 3.892393 6.284030 5.805866 10.375861 6.823650 27 C 4.898473 7.274971 6.600086 10.604325 7.425075 28 C 6.150759 8.565117 7.948952 11.935693 8.800459 29 C 6.611079 9.033584 8.604421 12.993521 9.606997 30 C 5.908529 8.264507 8.019484 12.819031 9.159441 31 C 4.569281 6.904590 6.670074 11.580475 7.834411 32 H 6.818031 7.949052 7.131236 9.129594 7.272444 33 H 5.765143 7.673007 7.290731 11.432645 8.176152 34 H 2.472379 4.238291 3.230869 7.166068 3.842599 35 H 2.116557 4.262343 4.337074 9.826468 5.712866 36 H 3.500440 1.078007 2.212706 6.615133 2.941726 37 H 4.843244 2.749450 2.733055 4.583713 2.162348 38 H 6.878522 5.074099 4.652376 2.675474 3.409014 39 H 6.196327 5.886122 4.639688 2.676992 3.408399 40 H 3.795552 4.040931 2.695236 4.593805 2.151501 41 H 4.914422 7.173038 6.321797 9.840504 6.959997 42 H 7.673182 10.098322 9.677723 14.006836 10.673484 43 H 6.553986 8.825636 8.721389 13.714148 9.936521 44 H 3.389911 5.143240 5.042823 9.979596 6.185885 45 H 2.566615 3.941373 3.586570 8.235618 4.554844 46 H 2.787325 4.837193 4.226468 8.612691 5.121777 47 H 2.699984 4.507595 4.411594 9.447857 5.595471 48 H 3.448662 5.731500 5.428043 10.275189 6.552771 21 22 23 24 25 21 C 0.000000 22 C 1.386066 0.000000 23 C 2.414975 1.403405 0.000000 24 C 2.788036 2.424895 1.402040 0.000000 25 C 2.413873 2.789251 2.415709 1.387486 0.000000 26 C 8.093423 9.142510 9.111470 8.006129 6.789596 27 C 8.753100 9.668445 9.438345 8.221459 7.130481 28 C 10.133202 11.048605 10.793218 9.553149 8.485698 29 C 10.905771 11.920259 11.788866 10.600519 9.452002 30 C 10.394235 11.508942 11.539627 10.444085 9.206448 31 C 9.042972 10.181348 10.273465 9.230366 7.961764 32 H 8.001461 8.490851 8.308171 7.599325 7.054541 33 H 9.190126 10.170946 10.252968 9.353655 8.281282 34 H 5.164510 6.059951 5.914810 4.801439 3.614448 35 H 6.815147 8.088294 8.424851 7.566213 6.188465 36 H 2.938202 4.258828 5.283117 5.290372 4.292953 37 H 1.083026 2.130874 3.389716 3.870812 3.401186 38 H 2.146153 1.082764 2.156982 3.405748 3.871984 39 H 3.870868 3.406024 2.155762 1.082836 2.146964 40 H 3.394712 3.870940 3.395091 2.140800 1.081692 41 H 8.303626 9.104686 8.745091 7.479132 6.489467 42 H 11.979789 12.982914 12.821922 11.612477 10.485801 43 H 11.126890 12.293706 12.405962 11.354344 10.083705 44 H 7.143501 8.316462 8.653086 7.882666 6.635715 45 H 5.486693 6.600925 6.922211 6.209250 5.011059 46 H 6.481971 7.468621 7.347641 6.184498 4.954710 47 H 6.799364 7.953181 8.105679 7.132809 5.821563 48 H 7.860767 8.964670 8.968332 7.852140 6.568830 26 27 28 29 30 26 C 0.000000 27 C 1.398615 0.000000 28 C 2.409959 1.384664 0.000000 29 C 2.835139 2.432294 1.384759 0.000000 30 C 2.449702 2.788035 2.378813 1.392219 0.000000 31 C 1.395891 2.377114 2.714831 2.394722 1.384460 32 H 5.751869 5.788032 6.622925 7.365403 7.337379 33 H 3.141766 3.641242 4.057053 4.079546 3.626839 34 H 3.210967 3.610873 4.993354 5.889270 5.655859 35 H 2.788537 4.070457 5.030351 5.098012 4.143953 36 H 7.333168 8.347364 9.632385 10.069746 9.255370 37 H 8.388190 9.188874 10.557263 11.218255 10.582974 38 H 10.115159 10.686366 12.069491 12.912920 12.456086 39 H 8.233481 8.266009 9.543334 10.680627 10.664684 40 H 5.978808 6.204788 7.535371 8.548024 8.393026 41 H 2.149462 1.080368 2.143837 3.403526 3.868249 42 H 3.917121 3.406674 2.147655 1.082193 2.164899 43 H 3.414683 3.870071 3.375426 2.163437 1.082573 44 H 2.768881 4.020318 4.965654 5.037495 4.104481 45 H 3.477346 4.502696 5.730582 6.167665 5.466619 46 H 3.353871 3.693365 4.755644 5.449123 5.224779 47 H 4.023795 4.758415 5.659462 5.969423 5.401668 48 H 2.684320 3.230055 3.953802 4.246146 3.839733 31 32 33 34 35 31 C 0.000000 32 H 6.577580 0.000000 33 H 3.122810 4.164364 0.000000 34 H 4.459769 5.117162 4.967106 0.000000 35 H 2.871182 7.161427 4.805373 3.504853 0.000000 36 H 7.897273 8.726470 8.590675 5.277614 5.201168 37 H 9.207754 8.394272 9.351437 5.686267 6.827056 38 H 11.112058 9.211041 11.005083 7.077124 8.953554 39 H 9.527569 7.714584 9.638366 5.085978 8.104232 40 H 7.207896 6.732482 7.697843 2.842116 5.652438 41 H 3.365468 5.465510 4.186094 3.162938 4.547092 42 H 3.387790 8.152293 4.847730 6.939195 6.104783 43 H 2.135711 8.108511 4.146508 6.579443 4.614941 44 H 2.855990 5.150782 2.739904 3.667726 2.551908 45 H 4.137710 4.584595 3.818763 2.579976 3.011265 46 H 4.257039 7.608094 6.280816 2.720484 3.065483 47 H 4.426785 8.712600 6.843303 3.936768 2.501441 48 H 3.057254 8.031870 5.742101 3.788672 2.478299 36 37 38 39 40 36 H 0.000000 37 H 2.322991 0.000000 38 H 4.717755 2.453519 0.000000 39 H 6.301736 4.953606 4.300238 0.000000 40 H 4.765627 4.297985 4.953675 2.468458 0.000000 41 H 8.247233 8.848674 10.143477 7.424127 5.521840 42 H 11.130792 12.298943 13.981278 11.650955 9.560935 43 H 9.767363 11.234010 13.210646 11.626064 9.310241 44 H 6.024050 7.137564 9.115295 8.406954 6.202640 45 H 4.839100 5.569463 7.409857 6.786260 4.705306 46 H 5.847493 6.919854 8.492853 6.404663 4.075643 47 H 5.398198 6.991666 8.882639 7.544652 5.164000 48 H 6.725576 8.141479 9.951960 8.114734 5.734690 41 42 43 44 45 41 H 0.000000 42 H 4.286301 0.000000 43 H 4.950400 2.522644 0.000000 44 H 4.496926 6.038024 4.584364 0.000000 45 H 4.572498 7.225999 6.120225 1.767130 0.000000 46 H 3.555452 6.397281 6.049238 4.796937 4.449080 47 H 4.944344 6.879492 5.969205 4.903001 4.832697 48 H 3.609748 5.139261 4.523010 4.422108 4.749797 46 47 48 46 H 0.000000 47 H 1.771154 0.000000 48 H 1.771479 1.767677 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): 0.2264566 0.0706649 0.0648466 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 3101.2100353393 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 : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.04D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.36D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-104892.chk" B after Tr= -0.000277 -0.000282 0.000372 Rot= 1.000000 0.000011 -0.000008 0.000004 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 3486. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2431 625. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 3486. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3656 733. Error on total polarization charges = 0.01062 SCF Done: E(RB3LYP) = -1795.81342393 A.U. after 9 cycles NFock= 9 Conv=0.69D-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 0.000000976 0.000000243 0.000000943 2 9 0.000000375 -0.000001507 0.000000140 3 9 0.000006322 0.000000130 -0.000005059 4 8 0.000000503 -0.000004059 -0.000001413 5 7 -0.000011019 0.000002757 -0.000001570 6 7 0.000000802 0.000003851 0.000001942 7 7 0.000001529 -0.000004338 0.000009073 8 7 -0.000012873 0.000006479 -0.000005728 9 7 -0.000015332 0.000007443 -0.000012792 10 6 0.000004540 0.000005966 -0.000005147 11 6 -0.000014095 -0.000013589 0.000009113 12 6 0.000004371 -0.000002434 -0.000004016 13 6 -0.000015896 0.000000154 0.000000792 14 6 0.000029329 0.000004947 0.000004850 15 6 -0.000012093 -0.000000030 0.000001823 16 6 0.000009206 -0.000016264 0.000001351 17 6 -0.000002505 -0.000004491 -0.000000774 18 6 0.000000786 -0.000002278 0.000008353 19 6 0.000023632 -0.000010041 0.000018705 20 6 0.000004991 -0.000000492 -0.000003511 21 6 0.000005203 -0.000006242 -0.000003178 22 6 -0.000003468 0.000002852 -0.000016191 23 6 -0.000001700 -0.000000604 -0.000001902 24 6 -0.000013160 0.000006893 0.000002714 25 6 -0.000002973 0.000002301 0.000003135 26 6 0.000005440 -0.000001798 0.000003504 27 6 0.000013098 -0.000008376 -0.000004224 28 6 -0.000023210 0.000008918 0.000009897 29 6 0.000019118 -0.000002073 -0.000009708 30 6 -0.000003302 0.000001051 0.000008879 31 6 -0.000004795 0.000004381 -0.000008015 32 1 0.000000088 0.000002801 0.000002518 33 1 0.000000433 0.000004611 -0.000004969 34 1 0.000001027 0.000003827 -0.000002978 35 1 -0.000001597 0.000008963 -0.000002719 36 1 -0.000000765 -0.000002156 0.000000230 37 1 -0.000002678 0.000000299 0.000001432 38 1 0.000000510 -0.000001981 0.000002813 39 1 0.000003753 -0.000000763 0.000000251 40 1 0.000002226 -0.000000411 -0.000001297 41 1 -0.000002216 0.000005404 0.000001383 42 1 -0.000000066 0.000000355 0.000003193 43 1 -0.000002634 0.000000267 0.000000896 44 1 -0.000002985 0.000003456 -0.000002613 45 1 0.000000550 -0.000000871 0.000005320 46 1 0.000005188 0.000002841 0.000001865 47 1 0.000002751 -0.000004167 -0.000002513 48 1 0.000002618 -0.000002227 -0.000004799 ------------------------------------------------------------------- Cartesian Forces: Max 0.000029329 RMS 0.000007060 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000021298 RMS 0.000003790 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= -1.46D-08 DEPred=-2.30D-08 R= 6.36D-01 Trust test= 6.36D-01 RLast= 2.82D-03 DXMaxT set to 3.06D-01 ITU= 0 0 0 0 0 0 1 1 1 1 -1 1 0 Eigenvalues --- 0.00144 0.00232 0.00303 0.00397 0.00732 Eigenvalues --- 0.00882 0.01027 0.01263 0.01498 0.01569 Eigenvalues --- 0.01763 0.01836 0.01920 0.02040 0.02056 Eigenvalues --- 0.02114 0.02121 0.02140 0.02156 0.02158 Eigenvalues --- 0.02160 0.02187 0.02194 0.02202 0.02209 Eigenvalues --- 0.02228 0.02240 0.02261 0.02284 0.02293 Eigenvalues --- 0.02322 0.02414 0.02479 0.02505 0.02889 Eigenvalues --- 0.04239 0.04490 0.04529 0.05033 0.05413 Eigenvalues --- 0.05493 0.05632 0.05752 0.05982 0.06286 Eigenvalues --- 0.06938 0.08446 0.08526 0.09711 0.12864 Eigenvalues --- 0.15609 0.15869 0.15925 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16002 0.16005 Eigenvalues --- 0.16020 0.16081 0.16468 0.16702 0.17770 Eigenvalues --- 0.18424 0.19403 0.21119 0.22040 0.22283 Eigenvalues --- 0.22453 0.22974 0.23377 0.23451 0.23764 Eigenvalues --- 0.24230 0.24366 0.24777 0.24886 0.24992 Eigenvalues --- 0.25012 0.25135 0.25187 0.25771 0.25966 Eigenvalues --- 0.26672 0.27218 0.28319 0.28711 0.29248 Eigenvalues --- 0.30142 0.32042 0.33309 0.34588 0.34727 Eigenvalues --- 0.34777 0.34822 0.35041 0.35093 0.35505 Eigenvalues --- 0.35619 0.35645 0.35672 0.35695 0.35767 Eigenvalues --- 0.35812 0.36043 0.36126 0.36240 0.36653 Eigenvalues --- 0.37182 0.37841 0.41258 0.41537 0.42158 Eigenvalues --- 0.42594 0.43007 0.44164 0.45204 0.45914 Eigenvalues --- 0.46079 0.46383 0.46609 0.46785 0.47093 Eigenvalues --- 0.48006 0.48197 0.48868 0.49364 0.50913 Eigenvalues --- 0.51291 0.51737 0.53401 0.54676 0.59113 Eigenvalues --- 0.63513 0.66968 1.32511 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-8.86886953D-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. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.10933 0.04818 -0.08713 -0.07039 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00032905 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31006 0.00000 0.00001 0.00001 0.00003 3.31009 R2 3.26181 -0.00000 -0.00001 0.00000 -0.00001 3.26180 R3 2.58651 -0.00000 -0.00000 -0.00000 -0.00001 2.58651 R4 2.56395 0.00001 -0.00000 0.00001 0.00001 2.56396 R5 2.67230 0.00000 0.00000 0.00000 0.00001 2.67231 R6 1.84079 -0.00000 0.00001 -0.00001 -0.00000 1.84078 R7 2.56974 0.00001 0.00000 0.00001 0.00001 2.56975 R8 2.55310 -0.00001 0.00000 -0.00001 -0.00001 2.55309 R9 2.74720 -0.00001 0.00001 -0.00002 -0.00001 2.74719 R10 2.49725 0.00000 -0.00001 0.00000 -0.00000 2.49725 R11 2.57376 -0.00001 0.00001 -0.00001 -0.00000 2.57376 R12 2.49735 0.00001 -0.00000 0.00000 0.00000 2.49735 R13 2.46039 -0.00001 -0.00000 -0.00002 -0.00002 2.46036 R14 2.61547 0.00000 0.00000 0.00000 0.00001 2.61547 R15 2.18478 -0.00002 0.00001 -0.00001 -0.00001 2.18477 R16 2.03961 0.00000 -0.00000 0.00000 0.00000 2.03961 R17 2.03853 0.00000 -0.00000 0.00001 0.00001 2.03854 R18 2.95286 -0.00000 -0.00000 -0.00000 -0.00001 2.95285 R19 2.05914 0.00000 -0.00000 0.00001 0.00001 2.05915 R20 2.05721 0.00000 -0.00000 0.00001 0.00001 2.05722 R21 2.97851 -0.00001 0.00002 -0.00005 -0.00003 2.97848 R22 2.89669 0.00000 -0.00002 0.00001 -0.00001 2.89669 R23 2.91447 0.00000 -0.00000 0.00001 0.00000 2.91447 R24 2.85452 0.00000 0.00000 0.00001 0.00001 2.85452 R25 2.06221 0.00001 -0.00000 0.00002 0.00001 2.06223 R26 2.06110 0.00000 -0.00000 0.00000 0.00000 2.06110 R27 2.06354 0.00000 0.00000 0.00000 0.00000 2.06354 R28 2.06189 0.00000 -0.00000 0.00001 0.00001 2.06190 R29 2.59055 -0.00000 0.00000 0.00000 0.00000 2.59055 R30 2.03714 0.00000 -0.00000 0.00000 0.00000 2.03714 R31 2.78468 -0.00001 0.00000 -0.00002 -0.00001 2.78467 R32 2.70143 0.00001 -0.00000 0.00002 0.00002 2.70145 R33 2.65358 -0.00001 0.00000 -0.00001 -0.00001 2.65357 R34 2.65183 -0.00001 0.00000 -0.00001 -0.00001 2.65182 R35 2.61929 -0.00001 0.00000 -0.00001 -0.00001 2.61928 R36 2.04662 0.00000 -0.00000 0.00001 0.00000 2.04663 R37 2.65205 -0.00000 -0.00000 -0.00001 -0.00001 2.65204 R38 2.04613 0.00000 -0.00000 0.00001 0.00000 2.04613 R39 2.64947 -0.00000 -0.00000 -0.00001 -0.00001 2.64946 R40 2.62197 -0.00000 0.00001 -0.00001 -0.00000 2.62197 R41 2.04626 0.00000 -0.00000 0.00001 0.00000 2.04627 R42 2.04410 0.00000 -0.00000 0.00000 0.00000 2.04410 R43 2.64300 0.00000 0.00000 0.00001 0.00001 2.64301 R44 2.63785 0.00001 -0.00001 0.00001 0.00000 2.63786 R45 2.61664 -0.00000 -0.00000 -0.00000 -0.00000 2.61663 R46 2.04160 -0.00000 0.00000 -0.00001 -0.00001 2.04159 R47 2.61682 -0.00001 0.00001 -0.00001 -0.00001 2.61681 R48 2.63091 0.00001 -0.00001 0.00001 0.00001 2.63092 R49 2.04505 -0.00000 0.00000 -0.00001 -0.00000 2.04504 R50 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3.10172 D61 -1.08752 -0.00000 0.00003 -0.00017 -0.00014 -1.08766 D62 0.99829 0.00000 0.00001 -0.00011 -0.00011 0.99818 D63 2.32287 -0.00000 0.00008 0.00013 0.00020 2.32307 D64 -0.84166 -0.00000 0.00008 0.00012 0.00020 -0.84147 D65 -1.78782 0.00000 0.00008 0.00015 0.00023 -1.78758 D66 1.33084 0.00000 0.00008 0.00015 0.00023 1.33107 D67 0.27031 0.00000 0.00008 0.00015 0.00023 0.27055 D68 -2.89422 0.00000 0.00008 0.00015 0.00022 -2.89399 D69 -0.01199 -0.00000 -0.00001 -0.00002 -0.00003 -0.01202 D70 -3.13657 -0.00000 -0.00002 -0.00000 -0.00002 -3.13659 D71 3.10528 -0.00000 0.00004 -0.00000 0.00004 3.10532 D72 -0.01930 0.00000 0.00003 0.00001 0.00004 -0.01926 D73 2.86636 0.00000 0.00033 -0.00002 0.00031 2.86667 D74 -0.27869 0.00000 0.00034 -0.00004 0.00030 -0.27839 D75 -0.29315 0.00000 0.00034 -0.00004 0.00031 -0.29284 D76 2.84499 0.00000 0.00035 -0.00005 0.00030 2.84529 D77 3.12670 -0.00000 0.00003 -0.00002 0.00000 3.12670 D78 -0.03298 -0.00000 0.00005 -0.00004 0.00001 -0.03297 D79 -0.01150 -0.00000 0.00002 -0.00001 0.00001 -0.01148 D80 3.11201 -0.00000 0.00004 -0.00002 0.00002 3.11203 D81 -3.12854 0.00000 -0.00002 0.00002 0.00000 -3.12854 D82 0.00610 0.00000 -0.00002 0.00002 -0.00000 0.00610 D83 0.00969 0.00000 -0.00001 0.00000 -0.00001 0.00968 D84 -3.13886 -0.00000 -0.00001 0.00000 -0.00001 -3.13887 D85 0.00549 0.00000 -0.00001 0.00000 -0.00001 0.00548 D86 3.13770 0.00000 0.00000 0.00000 0.00000 3.13770 D87 -3.11827 0.00000 -0.00003 0.00001 -0.00001 -3.11829 D88 0.01394 0.00000 -0.00002 0.00001 -0.00000 0.01393 D89 3.14153 0.00000 -0.00001 0.00002 0.00001 3.14154 D90 0.00251 0.00000 -0.00001 0.00001 -0.00000 0.00251 D91 0.00928 0.00000 -0.00002 0.00002 -0.00000 0.00928 D92 -3.12974 -0.00000 -0.00001 0.00001 -0.00001 -3.12975 D93 3.13988 -0.00000 0.00001 -0.00002 -0.00001 3.13988 D94 -0.00007 -0.00000 0.00001 -0.00001 -0.00001 -0.00007 D95 -0.00429 -0.00000 0.00001 -0.00001 0.00000 -0.00429 D96 3.13894 0.00000 0.00000 -0.00000 0.00000 3.13895 D97 -0.00191 0.00000 -0.00000 0.00000 0.00000 -0.00190 D98 -3.13652 0.00000 -0.00000 0.00001 0.00001 -3.13652 D99 3.13804 -0.00000 0.00001 -0.00000 0.00000 3.13804 D100 0.00342 0.00000 0.00000 -0.00000 0.00000 0.00342 D101 -3.13212 0.00000 0.00001 -0.00000 0.00001 -3.13211 D102 0.00769 -0.00000 0.00003 -0.00004 -0.00002 0.00768 D103 -0.00185 0.00000 -0.00001 0.00002 0.00001 -0.00183 D104 3.13797 -0.00000 0.00001 -0.00002 -0.00001 3.13796 D105 -0.00895 -0.00000 -0.00001 0.00000 -0.00001 -0.00896 D106 3.13221 -0.00000 -0.00000 -0.00002 -0.00002 3.13219 D107 -3.13886 -0.00000 0.00000 -0.00002 -0.00002 -3.13888 D108 0.00229 -0.00000 0.00002 -0.00005 -0.00003 0.00226 D109 -3.14097 0.00000 -0.00000 0.00001 0.00000 -3.14097 D110 0.00062 0.00000 -0.00001 0.00002 0.00001 0.00063 D111 0.00242 0.00000 -0.00002 0.00004 0.00003 0.00244 D112 -3.13918 0.00000 -0.00002 0.00006 0.00004 -3.13914 D113 -3.14127 -0.00000 0.00001 -0.00003 -0.00002 -3.14128 D114 -0.00061 0.00000 0.00000 0.00001 0.00001 -0.00060 D115 0.00033 -0.00000 0.00001 -0.00004 -0.00003 0.00030 D116 3.14099 -0.00000 0.00001 -0.00001 -0.00000 3.14099 D117 0.00004 0.00000 -0.00000 0.00002 0.00001 0.00005 D118 -3.14083 0.00000 -0.00001 0.00004 0.00003 -3.14080 D119 -3.14061 -0.00000 0.00000 -0.00002 -0.00001 -3.14063 D120 0.00171 0.00000 -0.00000 0.00000 0.00000 0.00171 D121 3.13976 0.00000 0.00000 0.00001 0.00001 3.13976 D122 -0.00141 0.00000 -0.00001 0.00003 0.00001 -0.00139 D123 -0.00255 -0.00000 0.00001 -0.00002 -0.00001 -0.00256 D124 3.13947 0.00000 -0.00001 0.00001 -0.00000 3.13947 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001799 0.001800 YES RMS Displacement 0.000329 0.001200 YES Predicted change in Energy=-7.739532D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,16) 1.7516 -DE/DX = 0.0 ! ! R2 R(1,17) 1.7261 -DE/DX = 0.0 ! ! R3 R(2,31) 1.3687 -DE/DX = 0.0 ! ! R4 R(3,28) 1.3568 -DE/DX = 0.0 ! ! R5 R(4,13) 1.4141 -DE/DX = 0.0 ! ! R6 R(4,34) 0.9741 -DE/DX = 0.0 ! ! R7 R(5,6) 1.3599 -DE/DX = 0.0 ! ! R8 R(5,11) 1.351 -DE/DX = 0.0 ! ! R9 R(5,12) 1.4538 -DE/DX = 0.0 ! ! R10 R(6,10) 1.3215 -DE/DX = 0.0 ! ! R11 R(7,10) 1.362 -DE/DX = 0.0 ! ! R12 R(7,11) 1.3215 -DE/DX = 0.0 ! ! R13 R(8,16) 1.302 -DE/DX = 0.0 ! ! R14 R(8,18) 1.384 -DE/DX = 0.0 ! ! R15 R(9,19) 1.1561 -DE/DX = 0.0 ! ! R16 R(10,32) 1.0793 -DE/DX = 0.0 ! ! R17 R(11,33) 1.0787 -DE/DX = 0.0 ! ! R18 R(12,13) 1.5626 -DE/DX = 0.0 ! ! R19 R(12,44) 1.0896 -DE/DX = 0.0 ! ! R20 R(12,45) 1.0886 -DE/DX = 0.0 ! ! R21 R(13,14) 1.5762 -DE/DX = 0.0 ! ! R22 R(13,26) 1.5329 -DE/DX = 0.0 ! ! R23 R(14,15) 1.5423 -DE/DX = 0.0 ! ! R24 R(14,16) 1.5105 -DE/DX = 0.0 ! ! R25 R(14,35) 1.0913 -DE/DX = 0.0 ! ! R26 R(15,46) 1.0907 -DE/DX = 0.0 ! ! R27 R(15,47) 1.092 -DE/DX = 0.0 ! ! R28 R(15,48) 1.0911 -DE/DX = 0.0 ! ! R29 R(17,18) 1.3709 -DE/DX = 0.0 ! ! R30 R(17,36) 1.078 -DE/DX = 0.0 ! ! R31 R(18,20) 1.4736 -DE/DX = 0.0 ! ! R32 R(19,23) 1.4295 -DE/DX = 0.0 ! ! R33 R(20,21) 1.4042 -DE/DX = 0.0 ! ! R34 R(20,25) 1.4033 -DE/DX = 0.0 ! ! R35 R(21,22) 1.3861 -DE/DX = 0.0 ! ! R36 R(21,37) 1.083 -DE/DX = 0.0 ! ! R37 R(22,23) 1.4034 -DE/DX = 0.0 ! ! R38 R(22,38) 1.0828 -DE/DX = 0.0 ! ! R39 R(23,24) 1.402 -DE/DX = 0.0 ! ! R40 R(24,25) 1.3875 -DE/DX = 0.0 ! ! R41 R(24,39) 1.0828 -DE/DX = 0.0 ! ! R42 R(25,40) 1.0817 -DE/DX = 0.0 ! ! R43 R(26,27) 1.3986 -DE/DX = 0.0 ! ! R44 R(26,31) 1.3959 -DE/DX = 0.0 ! ! R45 R(27,28) 1.3847 -DE/DX = 0.0 ! ! R46 R(27,41) 1.0804 -DE/DX = 0.0 ! ! R47 R(28,29) 1.3848 -DE/DX = 0.0 ! ! R48 R(29,30) 1.3922 -DE/DX = 0.0 ! ! R49 R(29,42) 1.0822 -DE/DX = 0.0 ! ! R50 R(30,31) 1.3845 -DE/DX = 0.0 ! ! R51 R(30,43) 1.0826 -DE/DX = 0.0 ! ! A1 A(16,1,17) 89.3004 -DE/DX = 0.0 ! ! A2 A(13,4,34) 107.6566 -DE/DX = 0.0 ! ! A3 A(6,5,11) 109.2119 -DE/DX = 0.0 ! ! A4 A(6,5,12) 120.9005 -DE/DX = 0.0 ! ! A5 A(11,5,12) 129.8875 -DE/DX = 0.0 ! ! A6 A(5,6,10) 102.7365 -DE/DX = 0.0 ! ! A7 A(10,7,11) 102.6937 -DE/DX = 0.0 ! ! A8 A(16,8,18) 112.7754 -DE/DX = 0.0 ! ! A9 A(6,10,7) 114.8659 -DE/DX = 0.0 ! ! A10 A(6,10,32) 121.7453 -DE/DX = 0.0 ! ! A11 A(7,10,32) 123.3875 -DE/DX = 0.0 ! ! A12 A(5,11,7) 110.4917 -DE/DX = 0.0 ! ! A13 A(5,11,33) 123.1774 -DE/DX = 0.0 ! ! A14 A(7,11,33) 126.3294 -DE/DX = 0.0 ! ! A15 A(5,12,13) 113.8547 -DE/DX = 0.0 ! ! A16 A(5,12,44) 108.6923 -DE/DX = 0.0 ! ! A17 A(5,12,45) 106.0143 -DE/DX = 0.0 ! ! A18 A(13,12,44) 110.3409 -DE/DX = 0.0 ! ! A19 A(13,12,45) 109.296 -DE/DX = 0.0 ! ! A20 A(44,12,45) 108.4366 -DE/DX = 0.0 ! ! A21 A(4,13,12) 109.8564 -DE/DX = 0.0 ! ! A22 A(4,13,14) 110.3129 -DE/DX = 0.0 ! ! A23 A(4,13,26) 106.7903 -DE/DX = 0.0 ! ! A24 A(12,13,14) 108.9581 -DE/DX = 0.0 ! ! A25 A(12,13,26) 110.2467 -DE/DX = 0.0 ! ! A26 A(14,13,26) 110.6616 -DE/DX = 0.0 ! ! A27 A(13,14,15) 112.2015 -DE/DX = 0.0 ! ! A28 A(13,14,16) 110.9099 -DE/DX = 0.0 ! ! A29 A(13,14,35) 107.6438 -DE/DX = 0.0 ! ! A30 A(15,14,16) 109.6609 -DE/DX = 0.0 ! ! A31 A(15,14,35) 108.4879 -DE/DX = 0.0 ! ! A32 A(16,14,35) 107.7881 -DE/DX = 0.0 ! ! A33 A(14,15,46) 110.7841 -DE/DX = 0.0 ! ! A34 A(14,15,47) 110.0593 -DE/DX = 0.0 ! ! A35 A(14,15,48) 110.7338 -DE/DX = 0.0 ! ! A36 A(46,15,47) 108.4784 -DE/DX = 0.0 ! ! A37 A(46,15,48) 108.5714 -DE/DX = 0.0 ! ! A38 A(47,15,48) 108.1362 -DE/DX = 0.0 ! ! A39 A(1,16,8) 113.3856 -DE/DX = 0.0 ! ! A40 A(1,16,14) 122.1914 -DE/DX = 0.0 ! ! A41 A(8,16,14) 124.4115 -DE/DX = 0.0 ! ! A42 A(1,17,18) 110.633 -DE/DX = 0.0 ! ! A43 A(1,17,36) 120.4848 -DE/DX = 0.0 ! ! A44 A(18,17,36) 128.8678 -DE/DX = 0.0 ! ! A45 A(8,18,17) 113.9014 -DE/DX = 0.0 ! ! A46 A(8,18,20) 119.7254 -DE/DX = 0.0 ! ! A47 A(17,18,20) 126.3662 -DE/DX = 0.0 ! ! A48 A(18,20,21) 121.2371 -DE/DX = 0.0 ! ! A49 A(18,20,25) 120.1758 -DE/DX = 0.0 ! ! A50 A(21,20,25) 118.5868 -DE/DX = 0.0 ! ! A51 A(20,21,22) 120.9674 -DE/DX = 0.0 ! ! A52 A(20,21,37) 120.2218 -DE/DX = 0.0 ! ! A53 A(22,21,37) 118.8029 -DE/DX = 0.0 ! ! A54 A(21,22,23) 119.9349 -DE/DX = 0.0 ! ! A55 A(21,22,38) 120.2567 -DE/DX = 0.0 ! ! A56 A(23,22,38) 119.8062 -DE/DX = 0.0 ! ! A57 A(19,23,22) 120.1175 -DE/DX = 0.0 ! ! A58 A(19,23,24) 120.2645 -DE/DX = 0.0 ! ! A59 A(22,23,24) 119.6178 -DE/DX = 0.0 ! ! A60 A(23,24,25) 119.9916 -DE/DX = 0.0 ! ! A61 A(23,24,39) 119.8015 -DE/DX = 0.0 ! ! A62 A(25,24,39) 120.2068 -DE/DX = 0.0 ! ! A63 A(20,25,24) 120.8983 -DE/DX = 0.0 ! ! A64 A(20,25,40) 119.3862 -DE/DX = 0.0 ! ! A65 A(24,25,40) 119.7142 -DE/DX = 0.0 ! ! A66 A(13,26,27) 120.2842 -DE/DX = 0.0 ! ! A67 A(13,26,31) 123.15 -DE/DX = 0.0 ! ! A68 A(27,26,31) 116.5623 -DE/DX = 0.0 ! ! A69 A(26,27,28) 119.9637 -DE/DX = 0.0 ! ! A70 A(26,27,41) 119.6907 -DE/DX = 0.0 ! ! A71 A(28,27,41) 120.3456 -DE/DX = 0.0 ! ! A72 A(3,28,27) 118.4413 -DE/DX = 0.0 ! ! A73 A(3,28,29) 118.6905 -DE/DX = 0.0 ! ! A74 A(27,28,29) 122.8682 -DE/DX = 0.0 ! ! A75 A(28,29,30) 117.878 -DE/DX = 0.0 ! ! A76 A(28,29,42) 120.5567 -DE/DX = 0.0 ! ! A77 A(30,29,42) 121.5653 -DE/DX = 0.0 ! ! A78 A(29,30,31) 119.1833 -DE/DX = 0.0 ! ! A79 A(29,30,43) 121.3936 -DE/DX = 0.0 ! ! A80 A(31,30,43) 119.4231 -DE/DX = 0.0 ! ! A81 A(2,31,26) 119.3746 -DE/DX = 0.0 ! ! A82 A(2,31,30) 117.0809 -DE/DX = 0.0 ! ! A83 A(26,31,30) 123.5445 -DE/DX = 0.0 ! ! A84 L(9,19,23,38,-1) 179.9198 -DE/DX = 0.0 ! ! A85 L(9,19,23,38,-2) 180.1233 -DE/DX = 0.0 ! ! D1 D(17,1,16,8) -0.0619 -DE/DX = 0.0 ! ! D2 D(17,1,16,14) 178.7569 -DE/DX = 0.0 ! ! D3 D(16,1,17,18) 0.4185 -DE/DX = 0.0 ! ! D4 D(16,1,17,36) -178.3226 -DE/DX = 0.0 ! ! D5 D(34,4,13,12) 72.683 -DE/DX = 0.0 ! ! D6 D(34,4,13,14) -47.4491 -DE/DX = 0.0 ! ! D7 D(34,4,13,26) -167.76 -DE/DX = 0.0 ! ! D8 D(11,5,6,10) -0.1635 -DE/DX = 0.0 ! ! D9 D(12,5,6,10) 179.8979 -DE/DX = 0.0 ! ! D10 D(6,5,11,7) 0.1142 -DE/DX = 0.0 ! ! D11 D(6,5,11,33) -179.45 -DE/DX = 0.0 ! ! D12 D(12,5,11,7) -179.9545 -DE/DX = 0.0 ! ! D13 D(12,5,11,33) 0.4813 -DE/DX = 0.0 ! ! D14 D(6,5,12,13) -94.439 -DE/DX = 0.0 ! ! D15 D(6,5,12,44) 142.1359 -DE/DX = 0.0 ! ! D16 D(6,5,12,45) 25.7476 -DE/DX = 0.0 ! ! D17 D(11,5,12,13) 85.6366 -DE/DX = 0.0 ! ! D18 D(11,5,12,44) -37.7885 -DE/DX = 0.0 ! ! D19 D(11,5,12,45) -154.1768 -DE/DX = 0.0 ! ! D20 D(5,6,10,7) 0.1662 -DE/DX = 0.0 ! ! D21 D(5,6,10,32) 179.7685 -DE/DX = 0.0 ! ! D22 D(11,7,10,6) -0.1013 -DE/DX = 0.0 ! ! D23 D(11,7,10,32) -179.6962 -DE/DX = 0.0 ! ! D24 D(10,7,11,5) -0.0118 -DE/DX = 0.0 ! ! D25 D(10,7,11,33) 179.5354 -DE/DX = 0.0 ! ! D26 D(18,8,16,1) -0.3144 -DE/DX = 0.0 ! ! D27 D(18,8,16,14) -179.1027 -DE/DX = 0.0 ! ! D28 D(16,8,18,17) 0.6555 -DE/DX = 0.0 ! ! D29 D(16,8,18,20) 179.7516 -DE/DX = 0.0 ! ! D30 D(5,12,13,4) 52.9436 -DE/DX = 0.0 ! ! D31 D(5,12,13,14) 173.8951 -DE/DX = 0.0 ! ! D32 D(5,12,13,26) -64.4798 -DE/DX = 0.0 ! ! D33 D(44,12,13,4) 175.4681 -DE/DX = 0.0 ! ! D34 D(44,12,13,14) -63.5805 -DE/DX = 0.0 ! ! D35 D(44,12,13,26) 58.0447 -DE/DX = 0.0 ! ! D36 D(45,12,13,4) -65.3779 -DE/DX = 0.0 ! ! D37 D(45,12,13,14) 55.5736 -DE/DX = 0.0 ! ! D38 D(45,12,13,26) 177.1987 -DE/DX = 0.0 ! ! D39 D(4,13,14,15) -61.6661 -DE/DX = 0.0 ! ! D40 D(4,13,14,16) 61.3545 -DE/DX = 0.0 ! ! D41 D(4,13,14,35) 179.0452 -DE/DX = 0.0 ! ! D42 D(12,13,14,15) 177.6623 -DE/DX = 0.0 ! ! D43 D(12,13,14,16) -59.317 -DE/DX = 0.0 ! ! D44 D(12,13,14,35) 58.3736 -DE/DX = 0.0 ! ! D45 D(26,13,14,15) 56.2897 -DE/DX = 0.0 ! ! D46 D(26,13,14,16) 179.3104 -DE/DX = 0.0 ! ! D47 D(26,13,14,35) -62.999 -DE/DX = 0.0 ! ! D48 D(4,13,26,27) -0.9685 -DE/DX = 0.0 ! ! D49 D(4,13,26,31) 179.7244 -DE/DX = 0.0 ! ! D50 D(12,13,26,27) 118.3359 -DE/DX = 0.0 ! ! D51 D(12,13,26,31) -60.9712 -DE/DX = 0.0 ! ! D52 D(14,13,26,27) -121.0556 -DE/DX = 0.0 ! ! D53 D(14,13,26,31) 59.6374 -DE/DX = 0.0 ! ! D54 D(13,14,15,46) 58.9304 -DE/DX = 0.0 ! ! D55 D(13,14,15,47) 178.8967 -DE/DX = 0.0 ! ! D56 D(13,14,15,48) -61.595 -DE/DX = 0.0 ! ! D57 D(16,14,15,46) -64.7912 -DE/DX = 0.0 ! ! D58 D(16,14,15,47) 55.1751 -DE/DX = 0.0 ! ! D59 D(16,14,15,48) 174.6834 -DE/DX = 0.0 ! ! D60 D(35,14,15,46) 177.7232 -DE/DX = 0.0 ! ! D61 D(35,14,15,47) -62.3105 -DE/DX = 0.0 ! ! D62 D(35,14,15,48) 57.1978 -DE/DX = 0.0 ! ! D63 D(13,14,16,1) 133.0905 -DE/DX = 0.0 ! ! D64 D(13,14,16,8) -48.2238 -DE/DX = 0.0 ! ! D65 D(15,14,16,1) -102.4343 -DE/DX = 0.0 ! ! D66 D(15,14,16,8) 76.2515 -DE/DX = 0.0 ! ! D67 D(35,14,16,1) 15.4879 -DE/DX = 0.0 ! ! D68 D(35,14,16,8) -165.8264 -DE/DX = 0.0 ! ! D69 D(1,17,18,8) -0.6869 -DE/DX = 0.0 ! ! D70 D(1,17,18,20) -179.7121 -DE/DX = 0.0 ! ! D71 D(36,17,18,8) 177.9197 -DE/DX = 0.0 ! ! D72 D(36,17,18,20) -1.1056 -DE/DX = 0.0 ! ! D73 D(8,18,20,21) 164.2301 -DE/DX = 0.0 ! ! D74 D(8,18,20,25) -15.9679 -DE/DX = 0.0 ! ! D75 D(17,18,20,21) -16.7961 -DE/DX = 0.0 ! ! D76 D(17,18,20,25) 163.0059 -DE/DX = 0.0 ! ! D77 D(18,20,21,22) 179.1464 -DE/DX = 0.0 ! ! D78 D(18,20,21,37) -1.8897 -DE/DX = 0.0 ! ! D79 D(25,20,21,22) -0.6586 -DE/DX = 0.0 ! ! D80 D(25,20,21,37) 178.3053 -DE/DX = 0.0 ! ! D81 D(18,20,25,24) -179.2522 -DE/DX = 0.0 ! ! D82 D(18,20,25,40) 0.3495 -DE/DX = 0.0 ! ! D83 D(21,20,25,24) 0.555 -DE/DX = 0.0 ! ! D84 D(21,20,25,40) -179.8433 -DE/DX = 0.0 ! ! D85 D(20,21,22,23) 0.3145 -DE/DX = 0.0 ! ! D86 D(20,21,22,38) 179.7768 -DE/DX = 0.0 ! ! D87 D(37,21,22,23) -178.6638 -DE/DX = 0.0 ! ! D88 D(37,21,22,38) 0.7985 -DE/DX = 0.0 ! ! D89 D(21,22,23,19) 179.9964 -DE/DX = 0.0 ! ! D90 D(21,22,23,24) 0.144 -DE/DX = 0.0 ! ! D91 D(38,22,23,19) 0.5316 -DE/DX = 0.0 ! ! D92 D(38,22,23,24) -179.3208 -DE/DX = 0.0 ! ! D93 D(19,23,24,25) 179.902 -DE/DX = 0.0 ! ! D94 D(19,23,24,39) -0.0039 -DE/DX = 0.0 ! ! D95 D(22,23,24,25) -0.2458 -DE/DX = 0.0 ! ! D96 D(22,23,24,39) 179.8483 -DE/DX = 0.0 ! ! D97 D(23,24,25,20) -0.1092 -DE/DX = 0.0 ! ! D98 D(23,24,25,40) -179.7096 -DE/DX = 0.0 ! ! D99 D(39,24,25,20) 179.7963 -DE/DX = 0.0 ! ! D100 D(39,24,25,40) 0.1959 -DE/DX = 0.0 ! ! D101 D(13,26,27,28) -179.4571 -DE/DX = 0.0 ! ! D102 D(13,26,27,41) 0.4408 -DE/DX = 0.0 ! ! D103 D(31,26,27,28) -0.1057 -DE/DX = 0.0 ! ! D104 D(31,26,27,41) 179.7922 -DE/DX = 0.0 ! ! D105 D(13,26,31,2) -0.5126 -DE/DX = 0.0 ! ! D106 D(13,26,31,30) 179.4623 -DE/DX = 0.0 ! ! D107 D(27,26,31,2) -179.8437 -DE/DX = 0.0 ! ! D108 D(27,26,31,30) 0.1313 -DE/DX = 0.0 ! ! D109 D(26,27,28,3) -179.9643 -DE/DX = 0.0 ! ! D110 D(26,27,28,29) 0.0353 -DE/DX = 0.0 ! ! D111 D(41,27,28,3) 0.1385 -DE/DX = 0.0 ! ! D112 D(41,27,28,29) -179.8619 -DE/DX = 0.0 ! ! D113 D(3,28,29,30) -179.9814 -DE/DX = 0.0 ! ! D114 D(3,28,29,42) -0.0349 -DE/DX = 0.0 ! ! D115 D(27,28,29,30) 0.019 -DE/DX = 0.0 ! ! D116 D(27,28,29,42) 179.9655 -DE/DX = 0.0 ! ! D117 D(28,29,30,31) 0.0022 -DE/DX = 0.0 ! ! D118 D(28,29,30,43) -179.9562 -DE/DX = 0.0 ! ! D119 D(42,29,30,31) -179.9438 -DE/DX = 0.0 ! ! D120 D(42,29,30,43) 0.0979 -DE/DX = 0.0 ! ! D121 D(29,30,31,2) 179.8948 -DE/DX = 0.0 ! ! D122 D(29,30,31,26) -0.0807 -DE/DX = 0.0 ! ! D123 D(43,30,31,2) -0.146 -DE/DX = 0.0 ! ! D124 D(43,30,31,26) 179.8785 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.939266 8.043770 6.736050 2 9 0 -2.015350 10.798740 2.735160 3 9 0 2.400102 9.325243 -0.079992 4 8 0 1.115665 8.456933 4.459961 5 7 0 1.106482 11.275659 5.077621 6 7 0 2.081608 11.090579 6.007173 7 7 0 2.663603 12.739275 4.572586 8 7 0 -0.476314 7.368007 6.510443 9 7 0 3.723213 4.064754 11.979013 10 6 0 2.988760 11.986682 5.660178 11 6 0 1.477180 12.264813 4.235317 12 6 0 -0.103617 10.470190 5.094504 13 6 0 -0.040700 9.215626 4.165106 14 6 0 -1.336759 8.347054 4.388911 15 6 0 -1.379425 7.114557 3.462774 16 6 0 -1.447265 7.904712 5.829004 17 6 0 -2.155266 7.324516 8.095223 18 6 0 -0.847525 7.036384 7.801880 19 6 0 2.956540 4.570159 11.276567 20 6 0 0.134060 6.412899 8.706991 21 6 0 -0.084152 6.360577 10.093160 22 6 0 0.834653 5.757210 10.937509 23 6 0 2.006237 5.193346 10.409311 24 6 0 2.239711 5.247888 9.027924 25 6 0 1.312569 5.852321 8.191153 26 6 0 0.074740 9.647018 2.698734 27 6 0 1.196433 9.288338 1.944229 28 6 0 1.299103 9.691128 0.623429 29 6 0 0.328167 10.449688 -0.008573 30 6 0 -0.794272 10.816009 0.729135 31 6 0 -0.895222 10.412847 2.049740 32 1 0 3.909315 12.105509 6.210977 33 1 0 0.863416 12.602622 3.415032 34 1 0 0.968659 8.014587 5.315294 35 1 0 -2.199616 8.977059 4.166520 36 1 0 -2.700305 7.140992 9.007007 37 1 0 -0.971437 6.809139 10.522651 38 1 0 0.656506 5.726566 12.005078 39 1 0 3.143864 4.815950 8.617472 40 1 0 1.495000 5.887714 7.125543 41 1 0 1.979990 8.698614 2.397505 42 1 0 0.447132 10.744441 -1.043034 43 1 0 -1.588153 11.407850 0.291595 44 1 0 -0.947805 11.102433 4.820730 45 1 0 -0.235302 10.147597 6.125865 46 1 0 -0.509470 6.477328 3.626212 47 1 0 -2.279553 6.528706 3.660175 48 1 0 -1.395290 7.418981 2.415116 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.944755 0.000000 3 F 8.752683 5.439898 0.000000 4 O 4.668378 4.273436 4.797386 0.000000 5 N 5.437239 3.931973 5.663793 2.885620 0.000000 6 N 5.918064 5.251315 6.345977 3.203592 1.359850 7 N 7.623679 5.388359 5.776810 4.554915 2.195873 8 N 2.563920 5.328351 7.452408 2.815073 4.452860 9 N 9.365354 12.795566 13.222820 9.089923 10.318606 10 C 7.200385 5.916760 6.354473 4.172306 2.094730 11 C 6.601202 4.074016 5.302334 3.831594 1.351044 12 C 4.077143 3.054369 5.861307 2.437724 1.453755 13 C 4.047800 2.906929 4.897998 1.414119 2.528328 14 C 2.858159 3.034163 5.906951 2.455912 3.875625 15 C 3.743111 3.808809 5.632330 3.003636 5.109035 16 C 1.751610 4.274341 7.192800 2.957674 4.295286 17 C 1.726074 6.389060 9.570184 5.019610 5.946129 18 C 2.554643 6.418005 8.826656 4.128013 5.404736 19 C 8.212356 11.682061 12.324442 8.059898 9.317369 20 C 3.998710 7.714812 9.530360 4.814446 6.145271 21 C 4.717521 8.807212 10.883648 6.129209 7.122589 22 C 6.092871 10.040820 11.686181 7.023254 8.053909 23 C 6.787913 10.319215 11.280655 6.843894 8.138243 24 C 6.315968 9.408314 9.980214 5.694536 7.295418 25 C 4.999787 8.081458 9.036357 4.554621 6.256927 26 C 5.287207 2.386685 3.637604 2.366801 3.062037 27 C 6.450930 3.636267 2.355346 2.650785 3.711560 28 C 7.618510 4.083114 1.356786 4.034336 4.731561 29 C 7.871118 3.625187 2.358472 4.955706 5.211274 30 C 6.954807 2.348503 3.616779 4.809590 4.767964 31 C 5.634904 1.368723 4.071584 3.698436 3.730861 32 H 7.979754 6.992181 7.041583 4.917585 3.135126 33 H 6.802403 3.464608 5.031681 4.282785 2.141055 34 H 4.158278 4.828344 5.733757 0.974103 3.272624 35 H 2.832065 2.324063 6.269888 3.368638 4.128432 36 H 2.455475 7.292760 10.647002 6.080210 6.857636 37 H 4.442410 8.812019 11.406756 6.620229 7.342744 38 H 6.786875 10.899410 12.729474 8.037072 8.887326 39 H 7.138841 9.849511 9.825110 5.886871 7.642598 40 H 4.946008 7.464328 8.034647 3.721573 5.777099 41 H 6.591727 4.526288 2.589817 2.249265 3.819319 42 H 8.903677 4.510157 2.599166 5.996881 6.178945 43 H 7.394156 2.554315 4.514588 5.778738 5.494050 44 H 4.121866 2.362517 6.195479 3.374423 2.077521 45 H 3.479918 3.884513 6.792222 2.731061 2.042480 46 H 4.246027 4.662216 5.505649 2.693518 5.267055 47 H 3.491655 4.377059 6.611250 3.985626 6.000662 48 H 4.630842 3.451040 4.925890 3.400533 5.312416 6 7 8 9 10 6 N 0.000000 7 N 2.261627 0.000000 8 N 4.544644 6.516509 0.000000 9 N 9.365893 11.455359 7.645441 0.000000 10 C 1.321488 1.361976 5.836253 10.159923 0.000000 11 C 2.209895 1.321539 5.742042 11.500020 2.095820 12 C 2.448072 3.616442 3.430354 10.152374 3.490348 13 C 3.378291 4.460425 3.017294 10.087402 4.369395 14 C 4.672359 5.943756 2.489939 10.077255 5.794232 15 C 5.853330 7.015355 3.188751 10.385786 6.902697 16 C 4.757567 6.469221 1.301982 8.905152 6.030696 17 C 6.041050 8.059162 2.309177 7.763144 7.357054 18 C 5.313877 7.435006 1.384045 6.868091 6.618868 19 C 8.428991 10.571831 6.506026 1.156137 9.303208 20 C 5.741311 7.969625 2.471763 5.394621 6.964153 21 C 6.615038 8.872130 3.742268 4.829418 7.794047 22 C 7.369391 9.623228 4.890012 3.506126 8.443738 23 C 7.359474 9.562454 5.108168 2.585670 8.346797 24 C 6.579283 8.726431 4.267248 3.508492 7.570610 25 C 5.727175 7.896167 2.884821 4.832648 6.844401 26 C 4.130032 4.446975 4.475118 11.427888 4.768196 27 C 4.532011 4.579281 5.228390 11.591693 4.929683 28 C 5.617426 5.171934 6.573122 12.902778 5.787344 29 C 6.298770 5.628809 7.255447 13.999855 6.447933 30 C 6.016956 5.516155 6.738942 13.876126 6.324318 31 C 4.998211 4.943910 5.417048 12.657752 5.531503 32 H 2.100507 2.153550 6.462766 9.897405 1.079315 33 H 3.238744 2.144593 6.227170 12.426400 3.152325 34 H 3.343513 5.074162 1.983531 8.221551 4.469596 35 H 5.117016 6.161985 3.324574 10.965660 6.181269 36 H 6.889480 8.931761 3.351194 7.717360 8.188249 37 H 6.931187 9.153322 4.081089 5.629599 8.132266 38 H 8.171806 10.413859 5.845393 3.488121 9.213371 39 H 6.878446 8.909031 4.904922 3.492836 7.758160 40 H 5.353939 7.404532 2.540806 5.643075 6.447947 41 H 4.331458 4.639531 4.971941 10.785026 4.740680 42 H 7.245464 6.358246 8.325147 14.997488 7.275719 43 H 6.799680 6.178754 7.498706 14.789436 7.078479 44 H 3.253480 3.972794 4.125938 11.071962 4.121057 45 H 2.504272 4.187257 2.816399 9.323635 3.740812 46 H 5.802133 7.083502 3.018808 9.669820 6.835760 47 H 6.733410 7.989896 3.475647 10.550229 7.845038 48 H 6.202606 7.030989 4.197477 11.354208 7.114366 11 12 13 14 15 11 C 0.000000 12 C 2.541219 0.000000 13 C 3.406821 1.562584 0.000000 14 C 4.826042 2.554644 1.576159 0.000000 15 C 5.939878 3.943413 2.588426 1.542271 0.000000 16 C 5.486593 2.987735 2.542731 1.510545 2.495595 17 C 7.245694 4.807166 4.847010 3.930940 4.701659 18 C 6.742484 4.435573 4.315807 3.688572 4.372285 19 C 10.534487 9.077049 9.007591 8.951936 9.291389 20 C 7.486303 5.437661 5.339901 4.954804 5.503161 21 C 8.462393 6.471156 6.579895 6.168758 6.797665 22 C 9.363819 7.565265 7.654562 7.369292 7.913040 23 C 9.402327 7.780986 7.704465 7.574082 7.962923 24 C 8.531575 6.945172 6.677591 6.626946 6.895904 25 C 7.536298 5.737554 5.417768 5.263048 5.585485 26 C 3.343767 2.539516 1.532864 2.557134 3.018561 27 C 3.766604 3.607095 2.543242 3.644111 3.696802 28 C 4.438615 4.750271 3.816366 4.788858 4.677083 29 C 4.756628 5.121353 4.367902 5.150817 5.107760 30 C 4.421746 4.433175 3.864582 4.447919 4.638527 31 C 3.719517 3.146508 2.576493 3.151853 3.620751 32 H 3.137497 4.474863 5.304679 6.705758 7.773866 33 H 1.078744 2.881501 3.584938 4.888667 5.928868 34 H 4.414676 2.688588 1.945310 2.506725 3.123361 35 H 4.932838 2.735655 2.172058 1.091277 2.153343 36 H 8.153156 5.756216 5.900984 4.963936 5.699469 37 H 8.677020 6.604634 6.861183 6.334146 7.078248 38 H 10.187805 8.416400 8.609576 8.297353 8.890585 39 H 8.801516 7.411334 7.022974 7.101085 7.232887 40 H 7.001508 5.261158 4.711429 4.642884 4.814908 41 H 4.043284 3.841055 2.734027 3.884599 3.863897 42 H 5.588695 6.168299 5.449769 6.199658 6.067510 43 H 5.067898 5.113804 4.712170 5.120515 5.341564 44 H 2.752161 1.089650 2.193791 2.816001 4.234796 45 H 3.315022 1.088629 2.179682 2.733527 4.195284 46 H 6.149209 4.273587 2.829918 2.182199 1.090686 47 H 6.880897 4.725176 3.533689 2.174007 1.091979 48 H 5.919992 4.261152 2.850494 2.181883 1.091106 16 17 18 19 20 16 C 0.000000 17 C 2.444103 0.000000 18 C 2.237391 1.370860 0.000000 19 C 7.758136 6.621027 5.711972 0.000000 20 C 3.606786 2.538961 1.473590 4.238491 0.000000 21 C 4.735552 3.034872 2.507871 3.721808 1.404215 22 C 5.992974 4.413010 3.781293 2.454884 2.428162 23 C 6.344871 5.216800 4.282458 1.429535 2.808959 24 C 5.557481 4.949560 3.772655 2.455515 2.427759 25 C 4.172378 3.768613 2.493901 3.723756 1.403289 26 C 3.892393 6.284030 5.805866 10.375861 6.823650 27 C 4.898473 7.274971 6.600086 10.604325 7.425075 28 C 6.150759 8.565117 7.948952 11.935693 8.800459 29 C 6.611079 9.033584 8.604421 12.993521 9.606997 30 C 5.908529 8.264507 8.019484 12.819031 9.159441 31 C 4.569281 6.904590 6.670074 11.580475 7.834411 32 H 6.818031 7.949052 7.131236 9.129594 7.272444 33 H 5.765143 7.673007 7.290731 11.432645 8.176152 34 H 2.472379 4.238291 3.230869 7.166068 3.842599 35 H 2.116557 4.262343 4.337074 9.826468 5.712866 36 H 3.500440 1.078007 2.212706 6.615133 2.941726 37 H 4.843244 2.749450 2.733055 4.583713 2.162348 38 H 6.878522 5.074099 4.652376 2.675474 3.409014 39 H 6.196327 5.886122 4.639688 2.676992 3.408399 40 H 3.795552 4.040931 2.695236 4.593805 2.151501 41 H 4.914422 7.173038 6.321797 9.840504 6.959997 42 H 7.673182 10.098322 9.677723 14.006836 10.673484 43 H 6.553986 8.825636 8.721389 13.714148 9.936521 44 H 3.389911 5.143240 5.042823 9.979596 6.185885 45 H 2.566615 3.941373 3.586570 8.235618 4.554844 46 H 2.787325 4.837193 4.226468 8.612691 5.121777 47 H 2.699984 4.507595 4.411594 9.447857 5.595471 48 H 3.448662 5.731500 5.428043 10.275189 6.552771 21 22 23 24 25 21 C 0.000000 22 C 1.386066 0.000000 23 C 2.414975 1.403405 0.000000 24 C 2.788036 2.424895 1.402040 0.000000 25 C 2.413873 2.789251 2.415709 1.387486 0.000000 26 C 8.093423 9.142510 9.111470 8.006129 6.789596 27 C 8.753100 9.668445 9.438345 8.221459 7.130481 28 C 10.133202 11.048605 10.793218 9.553149 8.485698 29 C 10.905771 11.920259 11.788866 10.600519 9.452002 30 C 10.394235 11.508942 11.539627 10.444085 9.206448 31 C 9.042972 10.181348 10.273465 9.230366 7.961764 32 H 8.001461 8.490851 8.308171 7.599325 7.054541 33 H 9.190126 10.170946 10.252968 9.353655 8.281282 34 H 5.164510 6.059951 5.914810 4.801439 3.614448 35 H 6.815147 8.088294 8.424851 7.566213 6.188465 36 H 2.938202 4.258828 5.283117 5.290372 4.292953 37 H 1.083026 2.130874 3.389716 3.870812 3.401186 38 H 2.146153 1.082764 2.156982 3.405748 3.871984 39 H 3.870868 3.406024 2.155762 1.082836 2.146964 40 H 3.394712 3.870940 3.395091 2.140800 1.081692 41 H 8.303626 9.104686 8.745091 7.479132 6.489467 42 H 11.979789 12.982914 12.821922 11.612477 10.485801 43 H 11.126890 12.293706 12.405962 11.354344 10.083705 44 H 7.143501 8.316462 8.653086 7.882666 6.635715 45 H 5.486693 6.600925 6.922211 6.209250 5.011059 46 H 6.481971 7.468621 7.347641 6.184498 4.954710 47 H 6.799364 7.953181 8.105679 7.132809 5.821563 48 H 7.860767 8.964670 8.968332 7.852140 6.568830 26 27 28 29 30 26 C 0.000000 27 C 1.398615 0.000000 28 C 2.409959 1.384664 0.000000 29 C 2.835139 2.432294 1.384759 0.000000 30 C 2.449702 2.788035 2.378813 1.392219 0.000000 31 C 1.395891 2.377114 2.714831 2.394722 1.384460 32 H 5.751869 5.788032 6.622925 7.365403 7.337379 33 H 3.141766 3.641242 4.057053 4.079546 3.626839 34 H 3.210967 3.610873 4.993354 5.889270 5.655859 35 H 2.788537 4.070457 5.030351 5.098012 4.143953 36 H 7.333168 8.347364 9.632385 10.069746 9.255370 37 H 8.388190 9.188874 10.557263 11.218255 10.582974 38 H 10.115159 10.686366 12.069491 12.912920 12.456086 39 H 8.233481 8.266009 9.543334 10.680627 10.664684 40 H 5.978808 6.204788 7.535371 8.548024 8.393026 41 H 2.149462 1.080368 2.143837 3.403526 3.868249 42 H 3.917121 3.406674 2.147655 1.082193 2.164899 43 H 3.414683 3.870071 3.375426 2.163437 1.082573 44 H 2.768881 4.020318 4.965654 5.037495 4.104481 45 H 3.477346 4.502696 5.730582 6.167665 5.466619 46 H 3.353871 3.693365 4.755644 5.449123 5.224779 47 H 4.023795 4.758415 5.659462 5.969423 5.401668 48 H 2.684320 3.230055 3.953802 4.246146 3.839733 31 32 33 34 35 31 C 0.000000 32 H 6.577580 0.000000 33 H 3.122810 4.164364 0.000000 34 H 4.459769 5.117162 4.967106 0.000000 35 H 2.871182 7.161427 4.805373 3.504853 0.000000 36 H 7.897273 8.726470 8.590675 5.277614 5.201168 37 H 9.207754 8.394272 9.351437 5.686267 6.827056 38 H 11.112058 9.211041 11.005083 7.077124 8.953554 39 H 9.527569 7.714584 9.638366 5.085978 8.104232 40 H 7.207896 6.732482 7.697843 2.842116 5.652438 41 H 3.365468 5.465510 4.186094 3.162938 4.547092 42 H 3.387790 8.152293 4.847730 6.939195 6.104783 43 H 2.135711 8.108511 4.146508 6.579443 4.614941 44 H 2.855990 5.150782 2.739904 3.667726 2.551908 45 H 4.137710 4.584595 3.818763 2.579976 3.011265 46 H 4.257039 7.608094 6.280816 2.720484 3.065483 47 H 4.426785 8.712600 6.843303 3.936768 2.501441 48 H 3.057254 8.031870 5.742101 3.788672 2.478299 36 37 38 39 40 36 H 0.000000 37 H 2.322991 0.000000 38 H 4.717755 2.453519 0.000000 39 H 6.301736 4.953606 4.300238 0.000000 40 H 4.765627 4.297985 4.953675 2.468458 0.000000 41 H 8.247233 8.848674 10.143477 7.424127 5.521840 42 H 11.130792 12.298943 13.981278 11.650955 9.560935 43 H 9.767363 11.234010 13.210646 11.626064 9.310241 44 H 6.024050 7.137564 9.115295 8.406954 6.202640 45 H 4.839100 5.569463 7.409857 6.786260 4.705306 46 H 5.847493 6.919854 8.492853 6.404663 4.075643 47 H 5.398198 6.991666 8.882639 7.544652 5.164000 48 H 6.725576 8.141479 9.951960 8.114734 5.734690 41 42 43 44 45 41 H 0.000000 42 H 4.286301 0.000000 43 H 4.950400 2.522644 0.000000 44 H 4.496926 6.038024 4.584364 0.000000 45 H 4.572498 7.225999 6.120225 1.767130 0.000000 46 H 3.555452 6.397281 6.049238 4.796937 4.449080 47 H 4.944344 6.879492 5.969205 4.903001 4.832697 48 H 3.609748 5.139261 4.523010 4.422108 4.749797 46 47 48 46 H 0.000000 47 H 1.771154 0.000000 48 H 1.771479 1.767677 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): 0.2264566 0.0706649 0.0648466 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.91328 -24.71492 -24.70232 -19.13671 -14.41033 Alpha occ. eigenvalues -- -14.34788 -14.34495 -14.32480 -14.31285 -10.28361 Alpha occ. eigenvalues -- -10.27798 -10.27757 -10.27213 -10.24544 -10.24457 Alpha occ. eigenvalues -- -10.23700 -10.23359 -10.23142 -10.22333 -10.22306 Alpha occ. eigenvalues -- -10.22301 -10.22296 -10.22092 -10.21214 -10.21092 Alpha occ. eigenvalues -- -10.20996 -10.20747 -10.20677 -10.20298 -10.20263 Alpha occ. eigenvalues -- -10.18222 -7.99951 -5.96214 -5.95847 -5.95584 Alpha occ. eigenvalues -- -1.25131 -1.24060 -1.09023 -1.05367 -1.00203 Alpha occ. eigenvalues -- -0.92680 -0.91651 -0.89825 -0.89581 -0.85740 Alpha occ. eigenvalues -- -0.84222 -0.83227 -0.81732 -0.79587 -0.78292 Alpha occ. eigenvalues -- -0.77638 -0.75746 -0.74945 -0.69202 -0.67881 Alpha occ. eigenvalues -- -0.66402 -0.65320 -0.64550 -0.63642 -0.62467 Alpha occ. eigenvalues -- -0.61173 -0.60815 -0.57980 -0.57810 -0.56454 Alpha occ. eigenvalues -- -0.55544 -0.55315 -0.54019 -0.53406 -0.51545 Alpha occ. eigenvalues -- -0.50709 -0.50001 -0.49806 -0.48980 -0.48294 Alpha occ. eigenvalues -- -0.47804 -0.47739 -0.46807 -0.46089 -0.45984 Alpha occ. eigenvalues -- -0.45399 -0.45270 -0.44644 -0.44592 -0.44056 Alpha occ. eigenvalues -- -0.43192 -0.42595 -0.41922 -0.41802 -0.40661 Alpha occ. eigenvalues -- -0.40250 -0.39741 -0.39437 -0.38843 -0.38276 Alpha occ. eigenvalues -- -0.37852 -0.37744 -0.37058 -0.36743 -0.35951 Alpha occ. eigenvalues -- -0.34933 -0.34152 -0.31989 -0.31665 -0.30590 Alpha occ. eigenvalues -- -0.30407 -0.30033 -0.29032 -0.28883 -0.28494 Alpha occ. eigenvalues -- -0.27409 -0.26562 -0.25151 Alpha virt. eigenvalues -- -0.08498 -0.05850 -0.04738 -0.03963 -0.02930 Alpha virt. eigenvalues -- -0.02369 -0.01883 -0.01164 -0.00516 -0.00064 Alpha virt. eigenvalues -- 0.00159 0.00483 0.00780 0.01133 0.01558 Alpha virt. eigenvalues -- 0.01649 0.02069 0.02178 0.02337 0.02617 Alpha virt. eigenvalues -- 0.02838 0.03167 0.03878 0.03974 0.04229 Alpha virt. eigenvalues -- 0.04766 0.04988 0.05097 0.05414 0.05737 Alpha virt. eigenvalues -- 0.06147 0.06439 0.06849 0.07122 0.07317 Alpha virt. eigenvalues -- 0.07487 0.07829 0.07871 0.08168 0.08460 Alpha virt. eigenvalues -- 0.08586 0.08837 0.09379 0.09585 0.09665 Alpha virt. eigenvalues -- 0.09901 0.10104 0.10256 0.10375 0.10561 Alpha virt. eigenvalues -- 0.10853 0.11223 0.11430 0.11793 0.11929 Alpha virt. eigenvalues -- 0.12224 0.12247 0.12344 0.12483 0.12509 Alpha virt. eigenvalues -- 0.12882 0.12993 0.13042 0.13182 0.13421 Alpha virt. eigenvalues -- 0.13672 0.13850 0.13867 0.14220 0.14498 Alpha virt. eigenvalues -- 0.14641 0.14777 0.15042 0.15306 0.15474 Alpha virt. eigenvalues -- 0.15664 0.15762 0.16082 0.16126 0.16461 Alpha virt. eigenvalues -- 0.16733 0.16940 0.17086 0.17287 0.17616 Alpha virt. eigenvalues -- 0.18040 0.18255 0.18374 0.18474 0.18551 Alpha virt. eigenvalues -- 0.18860 0.19112 0.19491 0.19667 0.20019 Alpha virt. eigenvalues -- 0.20230 0.20380 0.20508 0.20662 0.20894 Alpha virt. eigenvalues -- 0.21494 0.21695 0.21868 0.22013 0.22353 Alpha virt. eigenvalues -- 0.22638 0.22912 0.22992 0.23263 0.23453 Alpha virt. eigenvalues -- 0.24127 0.24253 0.24409 0.24560 0.24578 Alpha virt. eigenvalues -- 0.24916 0.25015 0.25340 0.25505 0.25637 Alpha virt. eigenvalues -- 0.26055 0.26116 0.26304 0.26611 0.26849 Alpha virt. eigenvalues -- 0.26932 0.27016 0.27137 0.27506 0.27696 Alpha virt. eigenvalues -- 0.27708 0.27950 0.28244 0.28618 0.28738 Alpha virt. eigenvalues -- 0.29073 0.29372 0.29620 0.29865 0.30001 Alpha virt. eigenvalues -- 0.30297 0.30485 0.30664 0.30876 0.31148 Alpha virt. eigenvalues -- 0.31336 0.31570 0.31932 0.32044 0.32430 Alpha virt. eigenvalues -- 0.32591 0.32928 0.33342 0.33582 0.34239 Alpha virt. eigenvalues -- 0.34328 0.34565 0.34850 0.35039 0.35451 Alpha virt. eigenvalues -- 0.36014 0.36092 0.36321 0.36597 0.36807 Alpha virt. eigenvalues -- 0.37394 0.37534 0.38207 0.38324 0.38830 Alpha virt. eigenvalues -- 0.38909 0.39647 0.40143 0.40688 0.41041 Alpha virt. eigenvalues -- 0.41175 0.41464 0.42272 0.42517 0.42589 Alpha virt. eigenvalues -- 0.43160 0.44063 0.44276 0.44430 0.44952 Alpha virt. eigenvalues -- 0.45223 0.45686 0.45770 0.47008 0.47226 Alpha virt. eigenvalues -- 0.47982 0.48840 0.49004 0.49607 0.50565 Alpha virt. eigenvalues -- 0.50742 0.51910 0.52047 0.52629 0.53334 Alpha virt. eigenvalues -- 0.53729 0.54127 0.54412 0.54816 0.55260 Alpha virt. eigenvalues -- 0.56579 0.56647 0.57099 0.57547 0.57723 Alpha virt. eigenvalues -- 0.58283 0.58438 0.58823 0.59242 0.59685 Alpha virt. eigenvalues -- 0.59743 0.60606 0.60772 0.61269 0.61674 Alpha virt. eigenvalues -- 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virt. eigenvalues -- 1.50977 1.51371 1.51670 1.52968 1.53395 Alpha virt. eigenvalues -- 1.54030 1.54406 1.55027 1.55243 1.56577 Alpha virt. eigenvalues -- 1.56824 1.57121 1.57361 1.59007 1.59691 Alpha virt. eigenvalues -- 1.60110 1.60852 1.61043 1.61881 1.62156 Alpha virt. eigenvalues -- 1.62479 1.63158 1.64345 1.65096 1.66116 Alpha virt. eigenvalues -- 1.66813 1.67188 1.68002 1.68464 1.68809 Alpha virt. eigenvalues -- 1.69068 1.69529 1.70310 1.71044 1.71613 Alpha virt. eigenvalues -- 1.72420 1.72941 1.73412 1.73945 1.74331 Alpha virt. eigenvalues -- 1.75216 1.75370 1.75924 1.76594 1.76921 Alpha virt. eigenvalues -- 1.78120 1.78664 1.79524 1.80799 1.81177 Alpha virt. eigenvalues -- 1.81851 1.83064 1.84517 1.86306 1.86996 Alpha virt. eigenvalues -- 1.87897 1.88191 1.89998 1.90330 1.90699 Alpha virt. eigenvalues -- 1.91011 1.91590 1.92191 1.92574 1.94013 Alpha virt. eigenvalues -- 1.94316 1.95301 1.95510 1.96146 1.96220 Alpha virt. eigenvalues -- 1.97089 1.97734 1.98049 1.99194 1.99987 Alpha virt. eigenvalues -- 2.00982 2.01996 2.04078 2.04600 2.05156 Alpha virt. eigenvalues -- 2.05313 2.07142 2.07432 2.07758 2.08708 Alpha virt. eigenvalues -- 2.09121 2.09293 2.09544 2.10483 2.11444 Alpha virt. eigenvalues -- 2.12141 2.12922 2.13679 2.14005 2.14909 Alpha virt. eigenvalues -- 2.17174 2.17507 2.19859 2.20383 2.21516 Alpha virt. eigenvalues -- 2.22013 2.24659 2.25337 2.26352 2.26953 Alpha virt. eigenvalues -- 2.28297 2.29988 2.30551 2.31171 2.33221 Alpha virt. eigenvalues -- 2.33774 2.34616 2.35195 2.36262 2.37427 Alpha virt. eigenvalues -- 2.39873 2.40644 2.41193 2.42535 2.43681 Alpha virt. eigenvalues -- 2.44737 2.45057 2.45224 2.46116 2.47366 Alpha virt. eigenvalues -- 2.49963 2.52435 2.53454 2.55521 2.56607 Alpha virt. eigenvalues -- 2.58889 2.60155 2.60756 2.61215 2.61616 Alpha virt. eigenvalues -- 2.61946 2.62969 2.63234 2.63442 2.64349 Alpha virt. eigenvalues -- 2.64840 2.66148 2.67060 2.67270 2.68547 Alpha virt. eigenvalues -- 2.69536 2.69997 2.70437 2.70814 2.71873 Alpha virt. eigenvalues -- 2.73178 2.73470 2.74541 2.75308 2.75488 Alpha virt. eigenvalues -- 2.76132 2.76342 2.77174 2.77834 2.77966 Alpha virt. eigenvalues -- 2.79717 2.80041 2.80283 2.81495 2.81749 Alpha virt. eigenvalues -- 2.82391 2.83088 2.83707 2.84863 2.85175 Alpha virt. eigenvalues -- 2.86396 2.88082 2.88547 2.90114 2.90272 Alpha virt. eigenvalues -- 2.90732 2.91924 2.92716 2.93084 2.93841 Alpha virt. eigenvalues -- 2.94738 2.96137 2.96976 2.97417 2.98792 Alpha virt. eigenvalues -- 2.99700 3.00404 3.01209 3.01785 3.05083 Alpha virt. eigenvalues -- 3.06260 3.06450 3.07558 3.07823 3.08985 Alpha virt. eigenvalues -- 3.10190 3.12811 3.13481 3.13947 3.16715 Alpha virt. eigenvalues -- 3.17782 3.18625 3.19423 3.19806 3.20470 Alpha virt. eigenvalues -- 3.22620 3.23893 3.25346 3.26516 3.29609 Alpha virt. eigenvalues -- 3.34203 3.35749 3.37062 3.40351 3.41821 Alpha virt. eigenvalues -- 3.42956 3.46701 3.49140 3.51467 3.53534 Alpha virt. eigenvalues -- 3.54182 3.54804 3.56822 3.58523 3.60757 Alpha virt. eigenvalues -- 3.65676 3.68154 3.68354 3.69809 3.74151 Alpha virt. eigenvalues -- 3.77907 3.78557 3.79766 3.80365 3.82014 Alpha virt. eigenvalues -- 3.82266 3.84323 3.85486 3.88034 3.90557 Alpha virt. eigenvalues -- 3.91301 3.94564 3.95247 3.97175 3.97560 Alpha virt. eigenvalues -- 3.97878 3.98371 4.00445 4.01343 4.03115 Alpha virt. eigenvalues -- 4.05058 4.05881 4.07105 4.08606 4.12500 Alpha virt. eigenvalues -- 4.12830 4.14537 4.16720 4.19008 4.19654 Alpha virt. eigenvalues -- 4.23035 4.24775 4.35671 4.45949 4.48454 Alpha virt. eigenvalues -- 4.59260 4.61504 4.65375 4.81160 4.81921 Alpha virt. eigenvalues -- 4.84003 4.85899 4.88018 5.06435 5.09950 Alpha virt. eigenvalues -- 5.21417 5.44056 5.52434 5.72961 6.34115 Alpha virt. eigenvalues -- 6.38174 6.44793 6.51424 6.70776 6.80223 Alpha virt. eigenvalues -- 8.03292 17.29599 17.47910 17.52882 23.55457 Alpha virt. eigenvalues -- 23.58469 23.74763 23.76072 23.84545 23.85018 Alpha virt. eigenvalues -- 23.87818 23.90057 23.91910 23.93267 23.93974 Alpha virt. eigenvalues -- 23.95028 23.98971 24.00423 24.00573 24.04443 Alpha virt. eigenvalues -- 24.07689 24.07822 24.08823 24.15454 24.16593 Alpha virt. eigenvalues -- 24.45433 35.48788 35.54325 35.63623 35.68954 Alpha virt. eigenvalues -- 35.88638 50.01654 66.80090 66.82886 189.21545 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 19.159991 0.000874 0.000008 -0.029782 -0.025930 0.013576 2 F 0.000874 9.000513 0.000141 -0.001008 -0.003933 0.000409 3 F 0.000008 0.000141 9.135102 0.000567 0.000549 0.000095 4 O -0.029782 -0.001008 0.000567 7.868102 0.008705 0.014482 5 N -0.025930 -0.003933 0.000549 0.008705 7.358430 0.113387 6 N 0.013576 0.000409 0.000095 0.014482 0.113387 6.960050 7 N -0.001240 -0.000407 0.000335 -0.003963 0.059794 -0.038729 8 N -0.138364 -0.000385 -0.000025 0.072781 0.000663 -0.009892 9 N 0.000050 0.000000 0.000000 -0.000000 -0.000000 0.000000 10 C 0.004792 -0.001963 0.000509 0.000232 -0.096006 0.204161 11 C 0.014570 0.009557 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0.072292 -0.215194 0.199393 0.353935 0.088152 28 C -0.005362 -0.009034 0.622888 0.161218 0.082742 -0.026996 29 C 0.006502 0.059508 -0.254681 0.024198 0.054748 0.042374 30 C -0.030721 -0.066970 0.041892 -0.008408 -0.046802 -0.094039 31 C 0.084527 0.537072 -0.004109 -0.117054 0.027960 0.122609 32 H 0.000225 -0.000036 -0.000011 0.000086 0.007982 -0.074923 33 H 0.003547 -0.005774 -0.000720 0.000736 -0.109534 -0.009547 34 H 0.039469 -0.001222 0.000916 0.110697 -0.024296 0.049949 35 H -0.037883 -0.010146 0.000166 0.033954 0.000258 -0.005404 36 H -0.180992 0.000003 0.000000 -0.000350 -0.000325 0.000061 37 H 0.040940 -0.000002 0.000000 -0.000139 -0.000126 0.000119 38 H -0.001589 0.000000 -0.000000 0.000038 0.000024 0.000008 39 H -0.000168 -0.000000 -0.000000 0.000194 0.000160 0.000123 40 H 0.001849 0.000049 0.000006 0.002361 -0.000988 -0.002999 41 H -0.001486 0.000734 -0.027478 0.009301 0.003739 -0.011603 42 H -0.000018 0.001306 -0.024162 -0.000083 0.000249 0.000336 43 H 0.000163 -0.016224 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0.030591 0.001653 -0.001361 -0.005440 12 C -0.003965 0.412067 0.508060 0.015033 -0.015797 -0.034837 13 C 0.018573 -0.048780 -0.233643 -0.110307 0.024320 -0.080775 14 C -0.005508 -0.195352 0.191675 0.063325 -0.075781 -0.127953 15 C 0.003483 0.030017 -0.041039 0.388818 0.495952 0.467949 16 C -0.012161 0.089320 -0.002413 -0.037075 0.041409 -0.015501 17 C 0.000060 0.038447 0.122026 -0.025557 0.042051 0.009875 18 C -0.000879 -0.108915 -0.084720 0.049528 -0.112397 0.022382 19 C 0.000000 0.000079 0.001923 -0.000466 0.000126 -0.000028 20 C -0.000036 -0.007563 0.015733 0.010490 -0.003639 0.000914 21 C -0.000022 -0.004263 0.013702 0.005924 -0.003887 0.001315 22 C -0.000001 -0.001111 0.005073 0.001348 0.000372 -0.000064 23 C 0.000001 0.000450 0.001378 0.001515 -0.000468 -0.000304 24 C 0.000023 0.000485 0.003188 -0.009605 0.002360 -0.000733 25 C 0.000081 0.001729 -0.040027 0.006534 -0.003009 -0.004291 26 C 0.005888 0.037886 -0.149904 -0.064513 0.047396 0.035492 27 C 0.089167 0.003457 -0.018860 0.022407 0.000831 0.014772 28 C 0.099408 -0.014077 0.026650 0.000577 0.007713 -0.030830 29 C -0.215964 0.035401 -0.019564 0.004518 -0.001703 0.003606 30 C 0.792361 -0.063701 0.024426 -0.011267 -0.004429 0.055029 31 C -0.479164 0.279772 -0.150743 -0.021147 -0.025324 0.055496 32 H 0.000006 -0.000124 -0.000830 -0.000083 0.000022 0.000023 33 H 0.000363 -0.021632 0.003666 0.000406 -0.000429 -0.001515 34 H -0.001017 0.005140 -0.006296 0.028542 -0.013571 -0.008971 35 H -0.001593 -0.034277 0.031879 0.019837 -0.045470 -0.006370 36 H 0.000000 0.000746 0.001933 0.000122 0.000026 0.000449 37 H -0.000000 -0.000019 -0.002022 0.000181 -0.000263 -0.000049 38 H 0.000000 -0.000018 0.000152 -0.000044 0.000027 0.000003 39 H -0.000000 -0.000022 0.000081 0.000495 -0.000138 -0.000010 40 H 0.000013 -0.000063 -0.003614 -0.009507 0.004407 0.000689 41 H 0.003999 0.002850 -0.002314 -0.008327 0.002104 0.003794 42 H -0.021471 0.000069 -0.000221 -0.000038 0.000179 -0.000623 43 H 0.510872 -0.001667 0.000603 -0.000136 0.000288 -0.000456 44 H -0.001667 0.588963 -0.077348 -0.002673 0.004056 0.000963 45 H 0.000603 -0.077348 0.619081 0.002796 -0.004539 -0.000104 46 H -0.000136 -0.002673 0.002796 0.497937 -0.035780 -0.028375 47 H 0.000288 0.004056 -0.004539 -0.035780 0.567979 -0.025192 48 H -0.000456 0.000963 -0.000104 -0.028375 -0.025192 0.547413 Mulliken charges: 1 1 S -0.337865 2 F -0.119372 3 F -0.167832 4 O -0.010759 5 N 0.188266 6 N 0.007513 7 N -0.150082 8 N 0.442413 9 N -0.195192 10 C -0.043403 11 C -0.157845 12 C -1.248802 13 C 0.404778 14 C -0.060448 15 C -0.794888 16 C 0.308747 17 C -0.064504 18 C -0.569904 19 C -1.809999 20 C 0.878609 21 C -0.379404 22 C -0.651365 23 C 2.206770 24 C -0.740357 25 C 0.049834 26 C 0.939993 27 C -0.061779 28 C -0.538803 29 C 0.134481 30 C -0.251386 31 C -0.954912 32 H 0.189796 33 H 0.210796 34 H 0.347286 35 H 0.254214 36 H 0.306997 37 H 0.126724 38 H 0.214979 39 H 0.232021 40 H 0.117398 41 H 0.235386 42 H 0.231311 43 H 0.233903 44 H 0.214224 45 H 0.303720 46 H 0.208602 47 H 0.164126 48 H 0.156017 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.337865 2 F -0.119372 3 F -0.167832 4 O 0.336527 5 N 0.188266 6 N 0.007513 7 N -0.150082 8 N 0.442413 9 N -0.195192 10 C 0.146393 11 C 0.052951 12 C -0.730857 13 C 0.404778 14 C 0.193766 15 C -0.266144 16 C 0.308747 17 C 0.242493 18 C -0.569904 19 C -1.809999 20 C 0.878609 21 C -0.252681 22 C -0.436386 23 C 2.206770 24 C -0.508336 25 C 0.167232 26 C 0.939993 27 C 0.173607 28 C -0.538803 29 C 0.365792 30 C -0.017484 31 C -0.954912 Electronic spatial extent (au): = 100245.0946 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -9.9331 Y= 0.5158 Z= -2.8371 Tot= 10.3432 Quadrupole moment (field-independent basis, Debye-Ang): XX= -204.9023 YY= -203.8487 ZZ= -232.0350 XY= -80.3143 XZ= -74.5401 YZ= -4.6846 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.6930 YY= 9.7466 ZZ= -18.4397 XY= -80.3143 XZ= -74.5401 YZ= -4.6846 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -291.2441 YYY= -5280.2486 ZZZ= -3894.8820 XYY= -850.3514 XXY= -1710.8371 XXZ= -1216.5959 XZZ= -867.3007 YZZ= -1554.4726 YYZ= -1217.3781 XYZ= -446.6722 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4130.6041 YYYY= -97106.7320 ZZZZ= -59001.9748 XXXY= -2109.4642 XXXZ= -2700.2839 YYYX= -10207.8685 YYYZ= -27665.9808 ZZZX= -11094.1750 ZZZY= -23822.1896 XXYY= -16484.0273 XXZZ= -10865.5518 YYZZ= -21991.4523 XXYZ= -8459.7079 YYXZ= -4052.2076 ZZXY= -4507.2890 N-N= 3.101210035339D+03 E-N=-1.041036389210D+04 KE= 1.789710222381D+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=n-hexane)\\gaussian input\\0,1\S,-2.9392661378,8.0437704 741,6.736050277\F,-2.0153502174,10.798740384,2.735160294\F,2.400101510 7,9.3252429684,-0.0799921299\O,1.1156645243,8.4569328867,4.4599608464\ N,1.1064820818,11.2756585316,5.0776213991\N,2.0816084055,11.0905788206 ,6.0071731283\N,2.6636029778,12.7392746768,4.5725861949\N,-0.476314345 ,7.3680070483,6.5104431743\N,3.7232133635,4.0647543521,11.9790133605\C ,2.9887598413,11.9866817001,5.6601780637\C,1.4771799907,12.264812979,4 .2353166374\C,-0.1036169808,10.4701900066,5.0945040937\C,-0.0406998262 ,9.2156264798,4.1651061018\C,-1.3367590224,8.3470541623,4.3889109306\C ,-1.3794251284,7.114556917,3.4627736505\C,-1.4472652385,7.9047117539,5 .8290042495\C,-2.1552664832,7.3245157155,8.0952226228\C,-0.8475249399, 7.0363841843,7.8018799937\C,2.9565401298,4.5701588597,11.2765666692\C, 0.134059916,6.4128993443,8.7069912284\C,-0.0841521061,6.3605767673,10. 0931603171\C,0.8346530899,5.7572104321,10.9375091019\C,2.0062372996,5. 1933463179,10.4093110646\C,2.2397107949,5.2478876211,9.0279236369\C,1. 3125688189,5.852321061,8.1911529981\C,0.0747397064,9.6470179248,2.6987 335091\C,1.1964328129,9.2883377738,1.9442292902\C,1.2991034264,9.69112 75407,0.6234289069\C,0.3281669478,10.4496876745,-0.0085729687\C,-0.794 2721534,10.8160085119,0.7291349837\C,-0.895221768,10.4128473168,2.0497 404384\H,3.9093145342,12.1055091946,6.2109767372\H,0.8634156748,12.602 6223937,3.4150322608\H,0.9686586074,8.0145874423,5.3152944375\H,-2.199 6159184,8.9770590538,4.1665202696\H,-2.7003049989,7.1409924701,9.00700 72804\H,-0.9714370312,6.8091388039,10.5226507532\H,0.6565062051,5.7265 661904,12.0050779939\H,3.1438637482,4.815949582,8.6174718592\H,1.49500 00532,5.8877143562,7.1255431624\H,1.9799895856,8.6986135156,2.39750514 7\H,0.4471320587,10.7444413233,-1.0430339797\H,-1.5881530119,11.407850 3395,0.2915949361\H,-0.9478049312,11.102432646,4.8207303639\H,-0.23530 22642,10.1475967811,6.1258651905\H,-0.5094700669,6.4773275979,3.626211 6763\H,-2.279552872,6.528706319,3.6601746729\H,-1.3952896633,7.4189808 035,2.4151161746\\Version=ES64L-G16RevA.03\HF=-1795.8134239\RMSD=6.921 e-09\RMSF=7.060e-06\Dipole=-3.9079748,0.2029255,-1.1161862\Quadrupole= 6.4630533,7.2463862,-13.7094396,-59.711733,-55.41871,-3.4828483\PG=C01 [X(C22H17F2N5O1S1)]\\@ ... I FELL INTO A REVERIE ... THE ATOMS WERE GAMBOLING BEFORE MY EYES ... I SAW HOW TWO SMALL ONES UNITED TO FORM A PAIR; HOW THE LARGER ONES SEIZED TWO OF THE SMALLER ONES; HOW STILL LARGER ONES KEPT HOLD OF THREE OR FOUR SMALLER ONES ... I SAW HOW THE LARGER ONES FORMED A CHAIN ... THIS WAS THE ORIGIN OF THE STRUCTURE THEORY. -- C.F.KEKULE VON STRADONITZ Job cpu time: 0 days 19 hours 20 minutes 20.1 seconds. Elapsed time: 0 days 4 hours 50 minutes 31.6 seconds. File lengths (MBytes): RWF= 505 Int= 0 D2E= 0 Chk= 51 Scr= 1 Normal termination of Gaussian 16 at Fri Feb 16 16:05:40 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-104892.chk" -------------- gaussian input -------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). S,0,-2.9392661378,8.0437704741,6.736050277 F,0,-2.0153502174,10.798740384,2.735160294 F,0,2.4001015107,9.3252429684,-0.0799921299 O,0,1.1156645243,8.4569328867,4.4599608464 N,0,1.1064820818,11.2756585316,5.0776213991 N,0,2.0816084055,11.0905788206,6.0071731283 N,0,2.6636029778,12.7392746768,4.5725861949 N,0,-0.476314345,7.3680070483,6.5104431743 N,0,3.7232133635,4.0647543521,11.9790133605 C,0,2.9887598413,11.9866817001,5.6601780637 C,0,1.4771799907,12.264812979,4.2353166374 C,0,-0.1036169808,10.4701900066,5.0945040937 C,0,-0.0406998262,9.2156264798,4.1651061018 C,0,-1.3367590224,8.3470541623,4.3889109306 C,0,-1.3794251284,7.114556917,3.4627736505 C,0,-1.4472652385,7.9047117539,5.8290042495 C,0,-2.1552664832,7.3245157155,8.0952226228 C,0,-0.8475249399,7.0363841843,7.8018799937 C,0,2.9565401298,4.5701588597,11.2765666692 C,0,0.134059916,6.4128993443,8.7069912284 C,0,-0.0841521061,6.3605767673,10.0931603171 C,0,0.8346530899,5.7572104321,10.9375091019 C,0,2.0062372996,5.1933463179,10.4093110646 C,0,2.2397107949,5.2478876211,9.0279236369 C,0,1.3125688189,5.852321061,8.1911529981 C,0,0.0747397064,9.6470179248,2.6987335091 C,0,1.1964328129,9.2883377738,1.9442292902 C,0,1.2991034264,9.6911275407,0.6234289069 C,0,0.3281669478,10.4496876745,-0.0085729687 C,0,-0.7942721534,10.8160085119,0.7291349837 C,0,-0.895221768,10.4128473168,2.0497404384 H,0,3.9093145342,12.1055091946,6.2109767372 H,0,0.8634156748,12.6026223937,3.4150322608 H,0,0.9686586074,8.0145874423,5.3152944375 H,0,-2.1996159184,8.9770590538,4.1665202696 H,0,-2.7003049989,7.1409924701,9.0070072804 H,0,-0.9714370312,6.8091388039,10.5226507532 H,0,0.6565062051,5.7265661904,12.0050779939 H,0,3.1438637482,4.815949582,8.6174718592 H,0,1.4950000532,5.8877143562,7.1255431624 H,0,1.9799895856,8.6986135156,2.397505147 H,0,0.4471320587,10.7444413233,-1.0430339797 H,0,-1.5881530119,11.4078503395,0.2915949361 H,0,-0.9478049312,11.102432646,4.8207303639 H,0,-0.2353022642,10.1475967811,6.1258651905 H,0,-0.5094700669,6.4773275979,3.6262116763 H,0,-2.279552872,6.528706319,3.6601746729 H,0,-1.3952896633,7.4189808035,2.4151161746 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,16) 1.7516 calculate D2E/DX2 analytically ! ! R2 R(1,17) 1.7261 calculate D2E/DX2 analytically ! ! R3 R(2,31) 1.3687 calculate D2E/DX2 analytically ! ! R4 R(3,28) 1.3568 calculate D2E/DX2 analytically ! ! R5 R(4,13) 1.4141 calculate D2E/DX2 analytically ! ! R6 R(4,34) 0.9741 calculate D2E/DX2 analytically ! ! R7 R(5,6) 1.3599 calculate D2E/DX2 analytically ! ! R8 R(5,11) 1.351 calculate D2E/DX2 analytically ! ! R9 R(5,12) 1.4538 calculate D2E/DX2 analytically ! ! R10 R(6,10) 1.3215 calculate D2E/DX2 analytically ! ! R11 R(7,10) 1.362 calculate D2E/DX2 analytically ! ! R12 R(7,11) 1.3215 calculate D2E/DX2 analytically ! ! R13 R(8,16) 1.302 calculate D2E/DX2 analytically ! ! R14 R(8,18) 1.384 calculate D2E/DX2 analytically ! ! R15 R(9,19) 1.1561 calculate D2E/DX2 analytically ! ! R16 R(10,32) 1.0793 calculate D2E/DX2 analytically ! ! R17 R(11,33) 1.0787 calculate D2E/DX2 analytically ! ! R18 R(12,13) 1.5626 calculate D2E/DX2 analytically ! ! R19 R(12,44) 1.0896 calculate D2E/DX2 analytically ! ! R20 R(12,45) 1.0886 calculate D2E/DX2 analytically ! ! R21 R(13,14) 1.5762 calculate D2E/DX2 analytically ! ! R22 R(13,26) 1.5329 calculate D2E/DX2 analytically ! ! R23 R(14,15) 1.5423 calculate D2E/DX2 analytically ! ! R24 R(14,16) 1.5105 calculate D2E/DX2 analytically ! ! R25 R(14,35) 1.0913 calculate D2E/DX2 analytically ! ! R26 R(15,46) 1.0907 calculate D2E/DX2 analytically ! ! R27 R(15,47) 1.092 calculate D2E/DX2 analytically ! ! R28 R(15,48) 1.0911 calculate D2E/DX2 analytically ! ! R29 R(17,18) 1.3709 calculate D2E/DX2 analytically ! ! R30 R(17,36) 1.078 calculate D2E/DX2 analytically ! ! R31 R(18,20) 1.4736 calculate D2E/DX2 analytically ! ! R32 R(19,23) 1.4295 calculate D2E/DX2 analytically ! ! R33 R(20,21) 1.4042 calculate D2E/DX2 analytically ! ! R34 R(20,25) 1.4033 calculate D2E/DX2 analytically ! ! R35 R(21,22) 1.3861 calculate D2E/DX2 analytically ! ! R36 R(21,37) 1.083 calculate D2E/DX2 analytically ! ! R37 R(22,23) 1.4034 calculate D2E/DX2 analytically ! ! R38 R(22,38) 1.0828 calculate D2E/DX2 analytically ! ! R39 R(23,24) 1.402 calculate D2E/DX2 analytically ! ! R40 R(24,25) 1.3875 calculate D2E/DX2 analytically ! ! R41 R(24,39) 1.0828 calculate D2E/DX2 analytically ! ! R42 R(25,40) 1.0817 calculate D2E/DX2 analytically ! ! R43 R(26,27) 1.3986 calculate D2E/DX2 analytically ! ! R44 R(26,31) 1.3959 calculate D2E/DX2 analytically ! ! R45 R(27,28) 1.3847 calculate D2E/DX2 analytically ! ! R46 R(27,41) 1.0804 calculate D2E/DX2 analytically ! ! R47 R(28,29) 1.3848 calculate D2E/DX2 analytically ! ! R48 R(29,30) 1.3922 calculate D2E/DX2 analytically ! ! R49 R(29,42) 1.0822 calculate D2E/DX2 analytically ! ! R50 R(30,31) 1.3845 calculate D2E/DX2 analytically ! ! R51 R(30,43) 1.0826 calculate D2E/DX2 analytically ! ! A1 A(16,1,17) 89.3004 calculate D2E/DX2 analytically ! ! A2 A(13,4,34) 107.6566 calculate D2E/DX2 analytically ! ! A3 A(6,5,11) 109.2119 calculate D2E/DX2 analytically ! ! A4 A(6,5,12) 120.9005 calculate D2E/DX2 analytically ! ! A5 A(11,5,12) 129.8875 calculate D2E/DX2 analytically ! ! A6 A(5,6,10) 102.7365 calculate D2E/DX2 analytically ! ! A7 A(10,7,11) 102.6937 calculate D2E/DX2 analytically ! ! A8 A(16,8,18) 112.7754 calculate D2E/DX2 analytically ! ! A9 A(6,10,7) 114.8659 calculate D2E/DX2 analytically ! ! A10 A(6,10,32) 121.7453 calculate D2E/DX2 analytically ! ! A11 A(7,10,32) 123.3875 calculate D2E/DX2 analytically ! ! A12 A(5,11,7) 110.4917 calculate D2E/DX2 analytically ! ! A13 A(5,11,33) 123.1774 calculate D2E/DX2 analytically ! ! A14 A(7,11,33) 126.3294 calculate D2E/DX2 analytically ! ! A15 A(5,12,13) 113.8547 calculate D2E/DX2 analytically ! ! A16 A(5,12,44) 108.6923 calculate D2E/DX2 analytically ! ! A17 A(5,12,45) 106.0143 calculate D2E/DX2 analytically ! ! A18 A(13,12,44) 110.3409 calculate D2E/DX2 analytically ! ! A19 A(13,12,45) 109.296 calculate D2E/DX2 analytically ! ! A20 A(44,12,45) 108.4366 calculate D2E/DX2 analytically ! ! A21 A(4,13,12) 109.8564 calculate D2E/DX2 analytically ! ! A22 A(4,13,14) 110.3129 calculate D2E/DX2 analytically ! ! A23 A(4,13,26) 106.7903 calculate D2E/DX2 analytically ! ! A24 A(12,13,14) 108.9581 calculate D2E/DX2 analytically ! ! A25 A(12,13,26) 110.2467 calculate D2E/DX2 analytically ! ! A26 A(14,13,26) 110.6616 calculate D2E/DX2 analytically ! ! A27 A(13,14,15) 112.2015 calculate D2E/DX2 analytically ! ! A28 A(13,14,16) 110.9099 calculate D2E/DX2 analytically ! ! A29 A(13,14,35) 107.6438 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 109.6609 calculate D2E/DX2 analytically ! ! A31 A(15,14,35) 108.4879 calculate D2E/DX2 analytically ! ! A32 A(16,14,35) 107.7881 calculate D2E/DX2 analytically ! ! A33 A(14,15,46) 110.7841 calculate D2E/DX2 analytically ! ! A34 A(14,15,47) 110.0593 calculate D2E/DX2 analytically ! ! A35 A(14,15,48) 110.7338 calculate D2E/DX2 analytically ! ! A36 A(46,15,47) 108.4784 calculate D2E/DX2 analytically ! ! A37 A(46,15,48) 108.5714 calculate D2E/DX2 analytically ! ! A38 A(47,15,48) 108.1362 calculate D2E/DX2 analytically ! ! A39 A(1,16,8) 113.3856 calculate D2E/DX2 analytically ! ! A40 A(1,16,14) 122.1914 calculate D2E/DX2 analytically ! ! A41 A(8,16,14) 124.4115 calculate D2E/DX2 analytically ! ! A42 A(1,17,18) 110.633 calculate D2E/DX2 analytically ! ! A43 A(1,17,36) 120.4848 calculate D2E/DX2 analytically ! ! A44 A(18,17,36) 128.8678 calculate D2E/DX2 analytically ! ! A45 A(8,18,17) 113.9014 calculate D2E/DX2 analytically ! ! A46 A(8,18,20) 119.7254 calculate D2E/DX2 analytically ! ! A47 A(17,18,20) 126.3662 calculate D2E/DX2 analytically ! ! A48 A(18,20,21) 121.2371 calculate D2E/DX2 analytically ! ! A49 A(18,20,25) 120.1758 calculate D2E/DX2 analytically ! ! A50 A(21,20,25) 118.5868 calculate D2E/DX2 analytically ! ! A51 A(20,21,22) 120.9674 calculate D2E/DX2 analytically ! ! A52 A(20,21,37) 120.2218 calculate D2E/DX2 analytically ! ! A53 A(22,21,37) 118.8029 calculate D2E/DX2 analytically ! ! A54 A(21,22,23) 119.9349 calculate D2E/DX2 analytically ! ! A55 A(21,22,38) 120.2567 calculate D2E/DX2 analytically ! ! A56 A(23,22,38) 119.8062 calculate D2E/DX2 analytically ! ! A57 A(19,23,22) 120.1175 calculate D2E/DX2 analytically ! ! A58 A(19,23,24) 120.2645 calculate D2E/DX2 analytically ! ! A59 A(22,23,24) 119.6178 calculate D2E/DX2 analytically ! ! A60 A(23,24,25) 119.9916 calculate D2E/DX2 analytically ! ! A61 A(23,24,39) 119.8015 calculate D2E/DX2 analytically ! ! A62 A(25,24,39) 120.2068 calculate D2E/DX2 analytically ! ! A63 A(20,25,24) 120.8983 calculate D2E/DX2 analytically ! ! A64 A(20,25,40) 119.3862 calculate D2E/DX2 analytically ! ! A65 A(24,25,40) 119.7142 calculate D2E/DX2 analytically ! ! A66 A(13,26,27) 120.2842 calculate D2E/DX2 analytically ! ! A67 A(13,26,31) 123.15 calculate D2E/DX2 analytically ! ! A68 A(27,26,31) 116.5623 calculate D2E/DX2 analytically ! ! A69 A(26,27,28) 119.9637 calculate D2E/DX2 analytically ! ! A70 A(26,27,41) 119.6907 calculate D2E/DX2 analytically ! ! A71 A(28,27,41) 120.3456 calculate D2E/DX2 analytically ! ! A72 A(3,28,27) 118.4413 calculate D2E/DX2 analytically ! ! A73 A(3,28,29) 118.6905 calculate D2E/DX2 analytically ! ! A74 A(27,28,29) 122.8682 calculate D2E/DX2 analytically ! ! A75 A(28,29,30) 117.878 calculate D2E/DX2 analytically ! ! A76 A(28,29,42) 120.5567 calculate D2E/DX2 analytically ! ! A77 A(30,29,42) 121.5653 calculate D2E/DX2 analytically ! ! A78 A(29,30,31) 119.1833 calculate D2E/DX2 analytically ! ! A79 A(29,30,43) 121.3936 calculate D2E/DX2 analytically ! ! A80 A(31,30,43) 119.4231 calculate D2E/DX2 analytically ! ! A81 A(2,31,26) 119.3746 calculate D2E/DX2 analytically ! ! A82 A(2,31,30) 117.0809 calculate D2E/DX2 analytically ! ! A83 A(26,31,30) 123.5445 calculate D2E/DX2 analytically ! ! A84 L(9,19,23,38,-1) 179.9198 calculate D2E/DX2 analytically ! ! A85 L(9,19,23,38,-2) 180.1233 calculate D2E/DX2 analytically ! ! D1 D(17,1,16,8) -0.0619 calculate D2E/DX2 analytically ! ! D2 D(17,1,16,14) 178.7569 calculate D2E/DX2 analytically ! ! D3 D(16,1,17,18) 0.4185 calculate D2E/DX2 analytically ! ! D4 D(16,1,17,36) -178.3226 calculate D2E/DX2 analytically ! ! D5 D(34,4,13,12) 72.683 calculate D2E/DX2 analytically ! ! D6 D(34,4,13,14) -47.4491 calculate D2E/DX2 analytically ! ! D7 D(34,4,13,26) -167.76 calculate D2E/DX2 analytically ! ! D8 D(11,5,6,10) -0.1635 calculate D2E/DX2 analytically ! ! D9 D(12,5,6,10) 179.8979 calculate D2E/DX2 analytically ! ! D10 D(6,5,11,7) 0.1142 calculate D2E/DX2 analytically ! ! D11 D(6,5,11,33) -179.45 calculate D2E/DX2 analytically ! ! D12 D(12,5,11,7) -179.9545 calculate D2E/DX2 analytically ! ! D13 D(12,5,11,33) 0.4813 calculate D2E/DX2 analytically ! ! D14 D(6,5,12,13) -94.439 calculate D2E/DX2 analytically ! ! D15 D(6,5,12,44) 142.1359 calculate D2E/DX2 analytically ! ! D16 D(6,5,12,45) 25.7476 calculate D2E/DX2 analytically ! ! D17 D(11,5,12,13) 85.6366 calculate D2E/DX2 analytically ! ! D18 D(11,5,12,44) -37.7885 calculate D2E/DX2 analytically ! ! D19 D(11,5,12,45) -154.1768 calculate D2E/DX2 analytically ! ! D20 D(5,6,10,7) 0.1662 calculate D2E/DX2 analytically ! ! D21 D(5,6,10,32) 179.7685 calculate D2E/DX2 analytically ! ! D22 D(11,7,10,6) -0.1013 calculate D2E/DX2 analytically ! ! D23 D(11,7,10,32) -179.6962 calculate D2E/DX2 analytically ! ! D24 D(10,7,11,5) -0.0118 calculate D2E/DX2 analytically ! ! D25 D(10,7,11,33) 179.5354 calculate D2E/DX2 analytically ! ! D26 D(18,8,16,1) -0.3144 calculate D2E/DX2 analytically ! ! D27 D(18,8,16,14) -179.1027 calculate D2E/DX2 analytically ! ! D28 D(16,8,18,17) 0.6555 calculate D2E/DX2 analytically ! ! D29 D(16,8,18,20) 179.7516 calculate D2E/DX2 analytically ! ! D30 D(5,12,13,4) 52.9436 calculate D2E/DX2 analytically ! ! D31 D(5,12,13,14) 173.8951 calculate D2E/DX2 analytically ! ! D32 D(5,12,13,26) -64.4798 calculate D2E/DX2 analytically ! ! D33 D(44,12,13,4) 175.4681 calculate D2E/DX2 analytically ! ! D34 D(44,12,13,14) -63.5805 calculate D2E/DX2 analytically ! ! D35 D(44,12,13,26) 58.0447 calculate D2E/DX2 analytically ! ! D36 D(45,12,13,4) -65.3779 calculate D2E/DX2 analytically ! ! D37 D(45,12,13,14) 55.5736 calculate D2E/DX2 analytically ! ! D38 D(45,12,13,26) 177.1987 calculate D2E/DX2 analytically ! ! D39 D(4,13,14,15) -61.6661 calculate D2E/DX2 analytically ! ! D40 D(4,13,14,16) 61.3545 calculate D2E/DX2 analytically ! ! D41 D(4,13,14,35) 179.0452 calculate D2E/DX2 analytically ! ! D42 D(12,13,14,15) 177.6623 calculate D2E/DX2 analytically ! ! D43 D(12,13,14,16) -59.317 calculate D2E/DX2 analytically ! ! D44 D(12,13,14,35) 58.3736 calculate D2E/DX2 analytically ! ! D45 D(26,13,14,15) 56.2897 calculate D2E/DX2 analytically ! ! D46 D(26,13,14,16) 179.3104 calculate D2E/DX2 analytically ! ! D47 D(26,13,14,35) -62.999 calculate D2E/DX2 analytically ! ! D48 D(4,13,26,27) -0.9685 calculate D2E/DX2 analytically ! ! D49 D(4,13,26,31) 179.7244 calculate D2E/DX2 analytically ! ! D50 D(12,13,26,27) 118.3359 calculate D2E/DX2 analytically ! ! D51 D(12,13,26,31) -60.9712 calculate D2E/DX2 analytically ! ! D52 D(14,13,26,27) -121.0556 calculate D2E/DX2 analytically ! ! D53 D(14,13,26,31) 59.6374 calculate D2E/DX2 analytically ! ! D54 D(13,14,15,46) 58.9304 calculate D2E/DX2 analytically ! ! D55 D(13,14,15,47) 178.8967 calculate D2E/DX2 analytically ! ! D56 D(13,14,15,48) -61.595 calculate D2E/DX2 analytically ! ! D57 D(16,14,15,46) -64.7912 calculate D2E/DX2 analytically ! ! D58 D(16,14,15,47) 55.1751 calculate D2E/DX2 analytically ! ! D59 D(16,14,15,48) 174.6834 calculate D2E/DX2 analytically ! ! D60 D(35,14,15,46) 177.7232 calculate D2E/DX2 analytically ! ! D61 D(35,14,15,47) -62.3105 calculate D2E/DX2 analytically ! ! D62 D(35,14,15,48) 57.1978 calculate D2E/DX2 analytically ! ! D63 D(13,14,16,1) 133.0905 calculate D2E/DX2 analytically ! ! D64 D(13,14,16,8) -48.2238 calculate D2E/DX2 analytically ! ! D65 D(15,14,16,1) -102.4343 calculate D2E/DX2 analytically ! ! D66 D(15,14,16,8) 76.2515 calculate D2E/DX2 analytically ! ! D67 D(35,14,16,1) 15.4879 calculate D2E/DX2 analytically ! ! D68 D(35,14,16,8) -165.8264 calculate D2E/DX2 analytically ! ! D69 D(1,17,18,8) -0.6869 calculate D2E/DX2 analytically ! ! D70 D(1,17,18,20) -179.7121 calculate D2E/DX2 analytically ! ! D71 D(36,17,18,8) 177.9197 calculate D2E/DX2 analytically ! ! D72 D(36,17,18,20) -1.1056 calculate D2E/DX2 analytically ! ! D73 D(8,18,20,21) 164.2301 calculate D2E/DX2 analytically ! ! D74 D(8,18,20,25) -15.9679 calculate D2E/DX2 analytically ! ! D75 D(17,18,20,21) -16.7961 calculate D2E/DX2 analytically ! ! D76 D(17,18,20,25) 163.0059 calculate D2E/DX2 analytically ! ! D77 D(18,20,21,22) 179.1464 calculate D2E/DX2 analytically ! ! D78 D(18,20,21,37) -1.8897 calculate D2E/DX2 analytically ! ! D79 D(25,20,21,22) -0.6586 calculate D2E/DX2 analytically ! ! D80 D(25,20,21,37) 178.3053 calculate D2E/DX2 analytically ! ! D81 D(18,20,25,24) -179.2522 calculate D2E/DX2 analytically ! ! D82 D(18,20,25,40) 0.3495 calculate D2E/DX2 analytically ! ! D83 D(21,20,25,24) 0.555 calculate D2E/DX2 analytically ! ! D84 D(21,20,25,40) -179.8433 calculate D2E/DX2 analytically ! ! D85 D(20,21,22,23) 0.3145 calculate D2E/DX2 analytically ! ! D86 D(20,21,22,38) 179.7768 calculate D2E/DX2 analytically ! ! D87 D(37,21,22,23) -178.6638 calculate D2E/DX2 analytically ! ! D88 D(37,21,22,38) 0.7985 calculate D2E/DX2 analytically ! ! D89 D(21,22,23,19) 179.9964 calculate D2E/DX2 analytically ! ! D90 D(21,22,23,24) 0.144 calculate D2E/DX2 analytically ! ! D91 D(38,22,23,19) 0.5316 calculate D2E/DX2 analytically ! ! D92 D(38,22,23,24) -179.3208 calculate D2E/DX2 analytically ! ! D93 D(19,23,24,25) 179.902 calculate D2E/DX2 analytically ! ! D94 D(19,23,24,39) -0.0039 calculate D2E/DX2 analytically ! ! D95 D(22,23,24,25) -0.2458 calculate D2E/DX2 analytically ! ! D96 D(22,23,24,39) 179.8483 calculate D2E/DX2 analytically ! ! D97 D(23,24,25,20) -0.1092 calculate D2E/DX2 analytically ! ! D98 D(23,24,25,40) -179.7096 calculate D2E/DX2 analytically ! ! D99 D(39,24,25,20) 179.7963 calculate D2E/DX2 analytically ! ! D100 D(39,24,25,40) 0.1959 calculate D2E/DX2 analytically ! ! D101 D(13,26,27,28) -179.4571 calculate D2E/DX2 analytically ! ! D102 D(13,26,27,41) 0.4408 calculate D2E/DX2 analytically ! ! D103 D(31,26,27,28) -0.1057 calculate D2E/DX2 analytically ! ! D104 D(31,26,27,41) 179.7922 calculate D2E/DX2 analytically ! ! D105 D(13,26,31,2) -0.5126 calculate D2E/DX2 analytically ! ! D106 D(13,26,31,30) 179.4623 calculate D2E/DX2 analytically ! ! D107 D(27,26,31,2) -179.8437 calculate D2E/DX2 analytically ! ! D108 D(27,26,31,30) 0.1313 calculate D2E/DX2 analytically ! ! D109 D(26,27,28,3) -179.9643 calculate D2E/DX2 analytically ! ! D110 D(26,27,28,29) 0.0353 calculate D2E/DX2 analytically ! ! D111 D(41,27,28,3) 0.1385 calculate D2E/DX2 analytically ! ! D112 D(41,27,28,29) -179.8619 calculate D2E/DX2 analytically ! ! D113 D(3,28,29,30) -179.9814 calculate D2E/DX2 analytically ! ! D114 D(3,28,29,42) -0.0349 calculate D2E/DX2 analytically ! ! D115 D(27,28,29,30) 0.019 calculate D2E/DX2 analytically ! ! D116 D(27,28,29,42) 179.9655 calculate D2E/DX2 analytically ! ! D117 D(28,29,30,31) 0.0022 calculate D2E/DX2 analytically ! ! D118 D(28,29,30,43) -179.9562 calculate D2E/DX2 analytically ! ! D119 D(42,29,30,31) -179.9438 calculate D2E/DX2 analytically ! ! D120 D(42,29,30,43) 0.0979 calculate D2E/DX2 analytically ! ! D121 D(29,30,31,2) 179.8948 calculate D2E/DX2 analytically ! ! D122 D(29,30,31,26) -0.0807 calculate D2E/DX2 analytically ! ! D123 D(43,30,31,2) -0.146 calculate D2E/DX2 analytically ! ! D124 D(43,30,31,26) 179.8785 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 -2.939266 8.043770 6.736050 2 9 0 -2.015350 10.798740 2.735160 3 9 0 2.400102 9.325243 -0.079992 4 8 0 1.115665 8.456933 4.459961 5 7 0 1.106482 11.275659 5.077621 6 7 0 2.081608 11.090579 6.007173 7 7 0 2.663603 12.739275 4.572586 8 7 0 -0.476314 7.368007 6.510443 9 7 0 3.723213 4.064754 11.979013 10 6 0 2.988760 11.986682 5.660178 11 6 0 1.477180 12.264813 4.235317 12 6 0 -0.103617 10.470190 5.094504 13 6 0 -0.040700 9.215626 4.165106 14 6 0 -1.336759 8.347054 4.388911 15 6 0 -1.379425 7.114557 3.462774 16 6 0 -1.447265 7.904712 5.829004 17 6 0 -2.155266 7.324516 8.095223 18 6 0 -0.847525 7.036384 7.801880 19 6 0 2.956540 4.570159 11.276567 20 6 0 0.134060 6.412899 8.706991 21 6 0 -0.084152 6.360577 10.093160 22 6 0 0.834653 5.757210 10.937509 23 6 0 2.006237 5.193346 10.409311 24 6 0 2.239711 5.247888 9.027924 25 6 0 1.312569 5.852321 8.191153 26 6 0 0.074740 9.647018 2.698734 27 6 0 1.196433 9.288338 1.944229 28 6 0 1.299103 9.691128 0.623429 29 6 0 0.328167 10.449688 -0.008573 30 6 0 -0.794272 10.816009 0.729135 31 6 0 -0.895222 10.412847 2.049740 32 1 0 3.909315 12.105509 6.210977 33 1 0 0.863416 12.602622 3.415032 34 1 0 0.968659 8.014587 5.315294 35 1 0 -2.199616 8.977059 4.166520 36 1 0 -2.700305 7.140992 9.007007 37 1 0 -0.971437 6.809139 10.522651 38 1 0 0.656506 5.726566 12.005078 39 1 0 3.143864 4.815950 8.617472 40 1 0 1.495000 5.887714 7.125543 41 1 0 1.979990 8.698614 2.397505 42 1 0 0.447132 10.744441 -1.043034 43 1 0 -1.588153 11.407850 0.291595 44 1 0 -0.947805 11.102433 4.820730 45 1 0 -0.235302 10.147597 6.125865 46 1 0 -0.509470 6.477328 3.626212 47 1 0 -2.279553 6.528706 3.660175 48 1 0 -1.395290 7.418981 2.415116 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.944755 0.000000 3 F 8.752683 5.439898 0.000000 4 O 4.668378 4.273436 4.797386 0.000000 5 N 5.437239 3.931973 5.663793 2.885620 0.000000 6 N 5.918064 5.251315 6.345977 3.203592 1.359850 7 N 7.623679 5.388359 5.776810 4.554915 2.195873 8 N 2.563920 5.328351 7.452408 2.815073 4.452860 9 N 9.365354 12.795566 13.222820 9.089923 10.318606 10 C 7.200385 5.916760 6.354473 4.172306 2.094730 11 C 6.601202 4.074016 5.302334 3.831594 1.351044 12 C 4.077143 3.054369 5.861307 2.437724 1.453755 13 C 4.047800 2.906929 4.897998 1.414119 2.528328 14 C 2.858159 3.034163 5.906951 2.455912 3.875625 15 C 3.743111 3.808809 5.632330 3.003636 5.109035 16 C 1.751610 4.274341 7.192800 2.957674 4.295286 17 C 1.726074 6.389060 9.570184 5.019610 5.946129 18 C 2.554643 6.418005 8.826656 4.128013 5.404736 19 C 8.212356 11.682061 12.324442 8.059898 9.317369 20 C 3.998710 7.714812 9.530360 4.814446 6.145271 21 C 4.717521 8.807212 10.883648 6.129209 7.122589 22 C 6.092871 10.040820 11.686181 7.023254 8.053909 23 C 6.787913 10.319215 11.280655 6.843894 8.138243 24 C 6.315968 9.408314 9.980214 5.694536 7.295418 25 C 4.999787 8.081458 9.036357 4.554621 6.256927 26 C 5.287207 2.386685 3.637604 2.366801 3.062037 27 C 6.450930 3.636267 2.355346 2.650785 3.711560 28 C 7.618510 4.083114 1.356786 4.034336 4.731561 29 C 7.871118 3.625187 2.358472 4.955706 5.211274 30 C 6.954807 2.348503 3.616779 4.809590 4.767964 31 C 5.634904 1.368723 4.071584 3.698436 3.730861 32 H 7.979754 6.992181 7.041583 4.917585 3.135126 33 H 6.802403 3.464608 5.031681 4.282785 2.141055 34 H 4.158278 4.828344 5.733757 0.974103 3.272624 35 H 2.832065 2.324063 6.269888 3.368638 4.128432 36 H 2.455475 7.292760 10.647002 6.080210 6.857636 37 H 4.442410 8.812019 11.406756 6.620229 7.342744 38 H 6.786875 10.899410 12.729474 8.037072 8.887326 39 H 7.138841 9.849511 9.825110 5.886871 7.642598 40 H 4.946008 7.464328 8.034647 3.721573 5.777099 41 H 6.591727 4.526288 2.589817 2.249265 3.819319 42 H 8.903677 4.510157 2.599166 5.996881 6.178945 43 H 7.394156 2.554315 4.514588 5.778738 5.494050 44 H 4.121866 2.362517 6.195479 3.374423 2.077521 45 H 3.479918 3.884513 6.792222 2.731061 2.042480 46 H 4.246027 4.662216 5.505649 2.693518 5.267055 47 H 3.491655 4.377059 6.611250 3.985626 6.000662 48 H 4.630842 3.451040 4.925890 3.400533 5.312416 6 7 8 9 10 6 N 0.000000 7 N 2.261627 0.000000 8 N 4.544644 6.516509 0.000000 9 N 9.365893 11.455359 7.645441 0.000000 10 C 1.321488 1.361976 5.836253 10.159923 0.000000 11 C 2.209895 1.321539 5.742042 11.500020 2.095820 12 C 2.448072 3.616442 3.430354 10.152374 3.490348 13 C 3.378291 4.460425 3.017294 10.087402 4.369395 14 C 4.672359 5.943756 2.489939 10.077255 5.794232 15 C 5.853330 7.015355 3.188751 10.385786 6.902697 16 C 4.757567 6.469221 1.301982 8.905152 6.030696 17 C 6.041050 8.059162 2.309177 7.763144 7.357054 18 C 5.313877 7.435006 1.384045 6.868091 6.618868 19 C 8.428991 10.571831 6.506026 1.156137 9.303208 20 C 5.741311 7.969625 2.471763 5.394621 6.964153 21 C 6.615038 8.872130 3.742268 4.829418 7.794047 22 C 7.369391 9.623228 4.890012 3.506126 8.443738 23 C 7.359474 9.562454 5.108168 2.585670 8.346797 24 C 6.579283 8.726431 4.267248 3.508492 7.570610 25 C 5.727175 7.896167 2.884821 4.832648 6.844401 26 C 4.130032 4.446975 4.475118 11.427888 4.768196 27 C 4.532011 4.579281 5.228390 11.591693 4.929683 28 C 5.617426 5.171934 6.573122 12.902778 5.787344 29 C 6.298770 5.628809 7.255447 13.999855 6.447933 30 C 6.016956 5.516155 6.738942 13.876126 6.324318 31 C 4.998211 4.943910 5.417048 12.657752 5.531503 32 H 2.100507 2.153550 6.462766 9.897405 1.079315 33 H 3.238744 2.144593 6.227170 12.426400 3.152325 34 H 3.343513 5.074162 1.983531 8.221551 4.469596 35 H 5.117016 6.161985 3.324574 10.965660 6.181269 36 H 6.889480 8.931761 3.351194 7.717360 8.188249 37 H 6.931187 9.153322 4.081089 5.629599 8.132266 38 H 8.171806 10.413859 5.845393 3.488121 9.213371 39 H 6.878446 8.909031 4.904922 3.492836 7.758160 40 H 5.353939 7.404532 2.540806 5.643075 6.447947 41 H 4.331458 4.639531 4.971941 10.785026 4.740680 42 H 7.245464 6.358246 8.325147 14.997488 7.275719 43 H 6.799680 6.178754 7.498706 14.789436 7.078479 44 H 3.253480 3.972794 4.125938 11.071962 4.121057 45 H 2.504272 4.187257 2.816399 9.323635 3.740812 46 H 5.802133 7.083502 3.018808 9.669820 6.835760 47 H 6.733410 7.989896 3.475647 10.550229 7.845038 48 H 6.202606 7.030989 4.197477 11.354208 7.114366 11 12 13 14 15 11 C 0.000000 12 C 2.541219 0.000000 13 C 3.406821 1.562584 0.000000 14 C 4.826042 2.554644 1.576159 0.000000 15 C 5.939878 3.943413 2.588426 1.542271 0.000000 16 C 5.486593 2.987735 2.542731 1.510545 2.495595 17 C 7.245694 4.807166 4.847010 3.930940 4.701659 18 C 6.742484 4.435573 4.315807 3.688572 4.372285 19 C 10.534487 9.077049 9.007591 8.951936 9.291389 20 C 7.486303 5.437661 5.339901 4.954804 5.503161 21 C 8.462393 6.471156 6.579895 6.168758 6.797665 22 C 9.363819 7.565265 7.654562 7.369292 7.913040 23 C 9.402327 7.780986 7.704465 7.574082 7.962923 24 C 8.531575 6.945172 6.677591 6.626946 6.895904 25 C 7.536298 5.737554 5.417768 5.263048 5.585485 26 C 3.343767 2.539516 1.532864 2.557134 3.018561 27 C 3.766604 3.607095 2.543242 3.644111 3.696802 28 C 4.438615 4.750271 3.816366 4.788858 4.677083 29 C 4.756628 5.121353 4.367902 5.150817 5.107760 30 C 4.421746 4.433175 3.864582 4.447919 4.638527 31 C 3.719517 3.146508 2.576493 3.151853 3.620751 32 H 3.137497 4.474863 5.304679 6.705758 7.773866 33 H 1.078744 2.881501 3.584938 4.888667 5.928868 34 H 4.414676 2.688588 1.945310 2.506725 3.123361 35 H 4.932838 2.735655 2.172058 1.091277 2.153343 36 H 8.153156 5.756216 5.900984 4.963936 5.699469 37 H 8.677020 6.604634 6.861183 6.334146 7.078248 38 H 10.187805 8.416400 8.609576 8.297353 8.890585 39 H 8.801516 7.411334 7.022974 7.101085 7.232887 40 H 7.001508 5.261158 4.711429 4.642884 4.814908 41 H 4.043284 3.841055 2.734027 3.884599 3.863897 42 H 5.588695 6.168299 5.449769 6.199658 6.067510 43 H 5.067898 5.113804 4.712170 5.120515 5.341564 44 H 2.752161 1.089650 2.193791 2.816001 4.234796 45 H 3.315022 1.088629 2.179682 2.733527 4.195284 46 H 6.149209 4.273587 2.829918 2.182199 1.090686 47 H 6.880897 4.725176 3.533689 2.174007 1.091979 48 H 5.919992 4.261152 2.850494 2.181883 1.091106 16 17 18 19 20 16 C 0.000000 17 C 2.444103 0.000000 18 C 2.237391 1.370860 0.000000 19 C 7.758136 6.621027 5.711972 0.000000 20 C 3.606786 2.538961 1.473590 4.238491 0.000000 21 C 4.735552 3.034872 2.507871 3.721808 1.404215 22 C 5.992974 4.413010 3.781293 2.454884 2.428162 23 C 6.344871 5.216800 4.282458 1.429535 2.808959 24 C 5.557481 4.949560 3.772655 2.455515 2.427759 25 C 4.172378 3.768613 2.493901 3.723756 1.403289 26 C 3.892393 6.284030 5.805866 10.375861 6.823650 27 C 4.898473 7.274971 6.600086 10.604325 7.425075 28 C 6.150759 8.565117 7.948952 11.935693 8.800459 29 C 6.611079 9.033584 8.604421 12.993521 9.606997 30 C 5.908529 8.264507 8.019484 12.819031 9.159441 31 C 4.569281 6.904590 6.670074 11.580475 7.834411 32 H 6.818031 7.949052 7.131236 9.129594 7.272444 33 H 5.765143 7.673007 7.290731 11.432645 8.176152 34 H 2.472379 4.238291 3.230869 7.166068 3.842599 35 H 2.116557 4.262343 4.337074 9.826468 5.712866 36 H 3.500440 1.078007 2.212706 6.615133 2.941726 37 H 4.843244 2.749450 2.733055 4.583713 2.162348 38 H 6.878522 5.074099 4.652376 2.675474 3.409014 39 H 6.196327 5.886122 4.639688 2.676992 3.408399 40 H 3.795552 4.040931 2.695236 4.593805 2.151501 41 H 4.914422 7.173038 6.321797 9.840504 6.959997 42 H 7.673182 10.098322 9.677723 14.006836 10.673484 43 H 6.553986 8.825636 8.721389 13.714148 9.936521 44 H 3.389911 5.143240 5.042823 9.979596 6.185885 45 H 2.566615 3.941373 3.586570 8.235618 4.554844 46 H 2.787325 4.837193 4.226468 8.612691 5.121777 47 H 2.699984 4.507595 4.411594 9.447857 5.595471 48 H 3.448662 5.731500 5.428043 10.275189 6.552771 21 22 23 24 25 21 C 0.000000 22 C 1.386066 0.000000 23 C 2.414975 1.403405 0.000000 24 C 2.788036 2.424895 1.402040 0.000000 25 C 2.413873 2.789251 2.415709 1.387486 0.000000 26 C 8.093423 9.142510 9.111470 8.006129 6.789596 27 C 8.753100 9.668445 9.438345 8.221459 7.130481 28 C 10.133202 11.048605 10.793218 9.553149 8.485698 29 C 10.905771 11.920259 11.788866 10.600519 9.452002 30 C 10.394235 11.508942 11.539627 10.444085 9.206448 31 C 9.042972 10.181348 10.273465 9.230366 7.961764 32 H 8.001461 8.490851 8.308171 7.599325 7.054541 33 H 9.190126 10.170946 10.252968 9.353655 8.281282 34 H 5.164510 6.059951 5.914810 4.801439 3.614448 35 H 6.815147 8.088294 8.424851 7.566213 6.188465 36 H 2.938202 4.258828 5.283117 5.290372 4.292953 37 H 1.083026 2.130874 3.389716 3.870812 3.401186 38 H 2.146153 1.082764 2.156982 3.405748 3.871984 39 H 3.870868 3.406024 2.155762 1.082836 2.146964 40 H 3.394712 3.870940 3.395091 2.140800 1.081692 41 H 8.303626 9.104686 8.745091 7.479132 6.489467 42 H 11.979789 12.982914 12.821922 11.612477 10.485801 43 H 11.126890 12.293706 12.405962 11.354344 10.083705 44 H 7.143501 8.316462 8.653086 7.882666 6.635715 45 H 5.486693 6.600925 6.922211 6.209250 5.011059 46 H 6.481971 7.468621 7.347641 6.184498 4.954710 47 H 6.799364 7.953181 8.105679 7.132809 5.821563 48 H 7.860767 8.964670 8.968332 7.852140 6.568830 26 27 28 29 30 26 C 0.000000 27 C 1.398615 0.000000 28 C 2.409959 1.384664 0.000000 29 C 2.835139 2.432294 1.384759 0.000000 30 C 2.449702 2.788035 2.378813 1.392219 0.000000 31 C 1.395891 2.377114 2.714831 2.394722 1.384460 32 H 5.751869 5.788032 6.622925 7.365403 7.337379 33 H 3.141766 3.641242 4.057053 4.079546 3.626839 34 H 3.210967 3.610873 4.993354 5.889270 5.655859 35 H 2.788537 4.070457 5.030351 5.098012 4.143953 36 H 7.333168 8.347364 9.632385 10.069746 9.255370 37 H 8.388190 9.188874 10.557263 11.218255 10.582974 38 H 10.115159 10.686366 12.069491 12.912920 12.456086 39 H 8.233481 8.266009 9.543334 10.680627 10.664684 40 H 5.978808 6.204788 7.535371 8.548024 8.393026 41 H 2.149462 1.080368 2.143837 3.403526 3.868249 42 H 3.917121 3.406674 2.147655 1.082193 2.164899 43 H 3.414683 3.870071 3.375426 2.163437 1.082573 44 H 2.768881 4.020318 4.965654 5.037495 4.104481 45 H 3.477346 4.502696 5.730582 6.167665 5.466619 46 H 3.353871 3.693365 4.755644 5.449123 5.224779 47 H 4.023795 4.758415 5.659462 5.969423 5.401668 48 H 2.684320 3.230055 3.953802 4.246146 3.839733 31 32 33 34 35 31 C 0.000000 32 H 6.577580 0.000000 33 H 3.122810 4.164364 0.000000 34 H 4.459769 5.117162 4.967106 0.000000 35 H 2.871182 7.161427 4.805373 3.504853 0.000000 36 H 7.897273 8.726470 8.590675 5.277614 5.201168 37 H 9.207754 8.394272 9.351437 5.686267 6.827056 38 H 11.112058 9.211041 11.005083 7.077124 8.953554 39 H 9.527569 7.714584 9.638366 5.085978 8.104232 40 H 7.207896 6.732482 7.697843 2.842116 5.652438 41 H 3.365468 5.465510 4.186094 3.162938 4.547092 42 H 3.387790 8.152293 4.847730 6.939195 6.104783 43 H 2.135711 8.108511 4.146508 6.579443 4.614941 44 H 2.855990 5.150782 2.739904 3.667726 2.551908 45 H 4.137710 4.584595 3.818763 2.579976 3.011265 46 H 4.257039 7.608094 6.280816 2.720484 3.065483 47 H 4.426785 8.712600 6.843303 3.936768 2.501441 48 H 3.057254 8.031870 5.742101 3.788672 2.478299 36 37 38 39 40 36 H 0.000000 37 H 2.322991 0.000000 38 H 4.717755 2.453519 0.000000 39 H 6.301736 4.953606 4.300238 0.000000 40 H 4.765627 4.297985 4.953675 2.468458 0.000000 41 H 8.247233 8.848674 10.143477 7.424127 5.521840 42 H 11.130792 12.298943 13.981278 11.650955 9.560935 43 H 9.767363 11.234010 13.210646 11.626064 9.310241 44 H 6.024050 7.137564 9.115295 8.406954 6.202640 45 H 4.839100 5.569463 7.409857 6.786260 4.705306 46 H 5.847493 6.919854 8.492853 6.404663 4.075643 47 H 5.398198 6.991666 8.882639 7.544652 5.164000 48 H 6.725576 8.141479 9.951960 8.114734 5.734690 41 42 43 44 45 41 H 0.000000 42 H 4.286301 0.000000 43 H 4.950400 2.522644 0.000000 44 H 4.496926 6.038024 4.584364 0.000000 45 H 4.572498 7.225999 6.120225 1.767130 0.000000 46 H 3.555452 6.397281 6.049238 4.796937 4.449080 47 H 4.944344 6.879492 5.969205 4.903001 4.832697 48 H 3.609748 5.139261 4.523010 4.422108 4.749797 46 47 48 46 H 0.000000 47 H 1.771154 0.000000 48 H 1.771479 1.767677 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): 0.2264566 0.0706649 0.0648466 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 3101.2100353393 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 : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.04D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.36D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-104892.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 3486. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2431 625. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 3486. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3656 733. Error on total polarization charges = 0.01062 SCF Done: E(RB3LYP) = -1795.81342393 A.U. after 2 cycles NFock= 2 Conv=0.42D-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 0.11663247D+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= 1.8819, EpsInf= 1.8904) 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= 1.8819, EpsInf= 1.8904) 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= 4.41D+02 1.14D+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= 1.16D+02 1.59D+00. 144 vectors produced by pass 2 Test12= 7.80D-14 1.00D-09 XBig12= 1.97D+00 1.36D-01. 144 vectors produced by pass 3 Test12= 7.80D-14 1.00D-09 XBig12= 1.23D-02 8.39D-03. 144 vectors produced by pass 4 Test12= 7.80D-14 1.00D-09 XBig12= 3.86D-05 3.31D-04. 141 vectors produced by pass 5 Test12= 7.80D-14 1.00D-09 XBig12= 6.92D-08 2.19D-05. 78 vectors produced by pass 6 Test12= 7.80D-14 1.00D-09 XBig12= 1.01D-10 8.82D-07. 3 vectors produced by pass 7 Test12= 7.80D-14 1.00D-09 XBig12= 1.53D-13 4.63D-08. 3 vectors produced by pass 8 Test12= 7.80D-14 1.00D-09 XBig12= 6.19D-14 1.43D-08. 3 vectors produced by pass 9 Test12= 7.80D-14 1.00D-09 XBig12= 3.08D-13 2.67D-08. 3 vectors produced by pass 10 Test12= 7.80D-14 1.00D-09 XBig12= 2.01D-13 2.55D-08. 3 vectors produced by pass 11 Test12= 7.80D-14 1.00D-09 XBig12= 3.14D-13 2.50D-08. 3 vectors produced by pass 12 Test12= 7.80D-14 1.00D-09 XBig12= 2.26D-13 2.13D-08. 3 vectors produced by pass 13 Test12= 7.80D-14 1.00D-09 XBig12= 1.63D-13 1.96D-08. 3 vectors produced by pass 14 Test12= 7.80D-14 1.00D-09 XBig12= 7.59D-14 1.21D-08. 3 vectors produced by pass 15 Test12= 7.80D-14 1.00D-09 XBig12= 7.25D-14 1.25D-08. 3 vectors produced by pass 16 Test12= 7.80D-14 1.00D-09 XBig12= 6.86D-14 1.19D-08. 3 vectors produced by pass 17 Test12= 7.80D-14 1.00D-09 XBig12= 1.47D-14 5.86D-09. 3 vectors produced by pass 18 Test12= 7.80D-14 1.00D-09 XBig12= 3.95D-14 1.09D-08. 3 vectors produced by pass 19 Test12= 7.80D-14 1.00D-09 XBig12= 6.06D-14 1.16D-08. 3 vectors produced by pass 20 Test12= 7.80D-14 1.00D-09 XBig12= 5.89D-14 1.22D-08. 3 vectors produced by pass 21 Test12= 7.80D-14 1.00D-09 XBig12= 5.81D-14 1.24D-08. 3 vectors produced by pass 22 Test12= 7.80D-14 1.00D-09 XBig12= 2.53D-14 7.49D-09. 3 vectors produced by pass 23 Test12= 7.80D-14 1.00D-09 XBig12= 4.27D-14 9.69D-09. 3 vectors produced by pass 24 Test12= 7.80D-14 1.00D-09 XBig12= 1.50D-13 2.37D-08. 3 vectors produced by pass 25 Test12= 7.80D-14 1.00D-09 XBig12= 2.63D-14 1.04D-08. 3 vectors produced by pass 26 Test12= 7.80D-14 1.00D-09 XBig12= 8.52D-14 1.24D-08. 3 vectors produced by pass 27 Test12= 7.80D-14 1.00D-09 XBig12= 5.84D-14 1.22D-08. 2 vectors produced by pass 28 Test12= 7.80D-14 1.00D-09 XBig12= 2.79D-14 8.61D-09. 1 vectors produced by pass 29 Test12= 7.80D-14 1.00D-09 XBig12= 1.16D-15 1.44D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 1008 with 147 vectors. Isotropic polarizability for W= 0.000000 364.30 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 -- -88.91328 -24.71492 -24.70232 -19.13671 -14.41033 Alpha occ. eigenvalues -- -14.34788 -14.34495 -14.32480 -14.31285 -10.28361 Alpha occ. eigenvalues -- -10.27798 -10.27757 -10.27213 -10.24544 -10.24457 Alpha occ. eigenvalues -- -10.23700 -10.23359 -10.23142 -10.22333 -10.22306 Alpha occ. eigenvalues -- -10.22301 -10.22296 -10.22092 -10.21214 -10.21092 Alpha occ. eigenvalues -- -10.20996 -10.20747 -10.20677 -10.20298 -10.20263 Alpha occ. eigenvalues -- -10.18222 -7.99951 -5.96214 -5.95847 -5.95584 Alpha occ. eigenvalues -- -1.25131 -1.24060 -1.09023 -1.05367 -1.00203 Alpha occ. eigenvalues -- -0.92680 -0.91651 -0.89825 -0.89581 -0.85740 Alpha occ. eigenvalues -- -0.84222 -0.83227 -0.81732 -0.79587 -0.78292 Alpha occ. eigenvalues -- -0.77638 -0.75746 -0.74945 -0.69202 -0.67881 Alpha occ. eigenvalues -- -0.66402 -0.65320 -0.64550 -0.63642 -0.62467 Alpha occ. eigenvalues -- -0.61173 -0.60815 -0.57980 -0.57810 -0.56454 Alpha occ. eigenvalues -- -0.55544 -0.55315 -0.54019 -0.53406 -0.51545 Alpha occ. eigenvalues -- -0.50709 -0.50001 -0.49806 -0.48980 -0.48294 Alpha occ. eigenvalues -- -0.47804 -0.47739 -0.46807 -0.46089 -0.45984 Alpha occ. eigenvalues -- -0.45399 -0.45270 -0.44644 -0.44592 -0.44056 Alpha occ. eigenvalues -- -0.43192 -0.42595 -0.41922 -0.41802 -0.40661 Alpha occ. eigenvalues -- -0.40250 -0.39741 -0.39437 -0.38843 -0.38276 Alpha occ. eigenvalues -- -0.37852 -0.37744 -0.37058 -0.36743 -0.35951 Alpha occ. eigenvalues -- -0.34933 -0.34152 -0.31989 -0.31665 -0.30590 Alpha occ. eigenvalues -- -0.30407 -0.30033 -0.29032 -0.28883 -0.28494 Alpha occ. eigenvalues -- -0.27409 -0.26562 -0.25151 Alpha virt. eigenvalues -- -0.08498 -0.05850 -0.04738 -0.03963 -0.02930 Alpha virt. eigenvalues -- -0.02369 -0.01883 -0.01164 -0.00516 -0.00064 Alpha virt. eigenvalues -- 0.00159 0.00483 0.00780 0.01133 0.01558 Alpha virt. eigenvalues -- 0.01649 0.02069 0.02178 0.02337 0.02617 Alpha virt. eigenvalues -- 0.02838 0.03167 0.03878 0.03974 0.04229 Alpha virt. eigenvalues -- 0.04766 0.04988 0.05097 0.05414 0.05737 Alpha virt. eigenvalues -- 0.06147 0.06439 0.06849 0.07122 0.07317 Alpha virt. eigenvalues -- 0.07487 0.07829 0.07871 0.08168 0.08460 Alpha virt. eigenvalues -- 0.08586 0.08837 0.09379 0.09585 0.09665 Alpha virt. eigenvalues -- 0.09901 0.10104 0.10256 0.10375 0.10561 Alpha virt. eigenvalues -- 0.10853 0.11223 0.11430 0.11793 0.11929 Alpha virt. eigenvalues -- 0.12224 0.12247 0.12344 0.12483 0.12509 Alpha virt. eigenvalues -- 0.12882 0.12993 0.13042 0.13182 0.13421 Alpha virt. eigenvalues -- 0.13672 0.13850 0.13867 0.14220 0.14498 Alpha virt. eigenvalues -- 0.14641 0.14777 0.15042 0.15306 0.15474 Alpha virt. eigenvalues -- 0.15664 0.15762 0.16082 0.16126 0.16461 Alpha virt. 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-0.000013 -0.000413 -0.232782 0.602243 30 C 0.000003 0.000001 0.000018 0.000311 0.150605 -0.160482 31 C 0.000198 -0.000014 -0.000066 -0.008961 0.026089 0.104952 32 H -0.000005 0.000003 -0.000031 0.000297 0.000493 -0.000012 33 H 0.000012 0.000000 0.000004 -0.000096 -0.004103 -0.000314 34 H 0.000960 -0.000271 0.002056 -0.072666 -0.050573 0.000705 35 H -0.000049 0.000020 0.000156 -0.006706 -0.009962 -0.000778 36 H -0.012844 0.002135 -0.000444 0.001730 0.000050 0.000000 37 H 0.583352 -0.031464 0.004249 -0.008507 0.000007 -0.000000 38 H -0.031464 0.513172 -0.004840 0.005056 -0.000001 0.000000 39 H 0.004249 -0.004840 0.513458 -0.034749 -0.000095 0.000000 40 H -0.008507 0.005056 -0.034749 0.602784 0.003343 -0.000005 41 H 0.000007 -0.000001 -0.000095 0.003343 0.514233 -0.006672 42 H -0.000000 0.000000 0.000000 -0.000005 -0.006672 0.501025 43 H -0.000000 0.000000 -0.000000 0.000013 0.003999 -0.021471 44 H -0.000019 -0.000018 -0.000022 -0.000063 0.002850 0.000069 45 H -0.002022 0.000152 0.000081 -0.003614 -0.002314 -0.000221 46 H 0.000181 -0.000044 0.000495 -0.009507 -0.008327 -0.000038 47 H -0.000263 0.000027 -0.000138 0.004407 0.002104 0.000179 48 H -0.000049 0.000003 -0.000010 0.000689 0.003794 -0.000623 43 44 45 46 47 48 1 S 0.000163 -0.022391 -0.112216 0.012493 -0.025564 -0.018103 2 F -0.016224 -0.017402 -0.002157 -0.001994 0.002173 -0.002869 3 F 0.001663 0.000003 -0.000119 -0.000024 -0.000122 -0.000448 4 O -0.000322 0.007730 0.000254 0.006563 0.000248 0.000674 5 N -0.001911 -0.078688 0.041002 -0.003938 0.000664 0.002416 6 N -0.000725 0.000170 -0.012649 0.001758 -0.000362 -0.001087 7 N -0.000025 0.002631 0.009192 -0.000021 0.000060 0.000247 8 N -0.000095 -0.004468 0.017817 0.020127 -0.009910 0.015263 9 N -0.000000 -0.000000 -0.000005 0.000003 -0.000000 0.000000 10 C -0.000128 -0.023635 -0.011258 -0.000658 0.000247 0.000149 11 C 0.002553 -0.028468 0.030591 0.001653 -0.001361 -0.005440 12 C -0.003965 0.412067 0.508060 0.015033 -0.015797 -0.034837 13 C 0.018573 -0.048780 -0.233643 -0.110307 0.024320 -0.080775 14 C -0.005508 -0.195352 0.191675 0.063325 -0.075781 -0.127953 15 C 0.003483 0.030017 -0.041039 0.388818 0.495952 0.467949 16 C -0.012161 0.089320 -0.002413 -0.037075 0.041409 -0.015501 17 C 0.000060 0.038447 0.122026 -0.025557 0.042051 0.009875 18 C -0.000879 -0.108915 -0.084720 0.049528 -0.112397 0.022382 19 C 0.000000 0.000079 0.001923 -0.000466 0.000126 -0.000028 20 C -0.000036 -0.007563 0.015733 0.010490 -0.003639 0.000914 21 C -0.000022 -0.004263 0.013702 0.005924 -0.003887 0.001315 22 C -0.000001 -0.001111 0.005073 0.001348 0.000372 -0.000064 23 C 0.000001 0.000450 0.001378 0.001515 -0.000468 -0.000304 24 C 0.000023 0.000485 0.003188 -0.009605 0.002360 -0.000733 25 C 0.000081 0.001729 -0.040027 0.006534 -0.003009 -0.004291 26 C 0.005888 0.037886 -0.149904 -0.064513 0.047396 0.035492 27 C 0.089167 0.003457 -0.018860 0.022407 0.000831 0.014772 28 C 0.099407 -0.014077 0.026650 0.000577 0.007713 -0.030830 29 C -0.215964 0.035401 -0.019564 0.004518 -0.001703 0.003606 30 C 0.792361 -0.063701 0.024426 -0.011267 -0.004429 0.055029 31 C -0.479163 0.279772 -0.150743 -0.021147 -0.025324 0.055496 32 H 0.000006 -0.000124 -0.000830 -0.000083 0.000022 0.000023 33 H 0.000363 -0.021632 0.003666 0.000406 -0.000429 -0.001515 34 H -0.001017 0.005140 -0.006296 0.028542 -0.013571 -0.008971 35 H -0.001593 -0.034277 0.031879 0.019837 -0.045470 -0.006370 36 H 0.000000 0.000746 0.001933 0.000122 0.000026 0.000449 37 H -0.000000 -0.000019 -0.002022 0.000181 -0.000263 -0.000049 38 H 0.000000 -0.000018 0.000152 -0.000044 0.000027 0.000003 39 H -0.000000 -0.000022 0.000081 0.000495 -0.000138 -0.000010 40 H 0.000013 -0.000063 -0.003614 -0.009507 0.004407 0.000689 41 H 0.003999 0.002850 -0.002314 -0.008327 0.002104 0.003794 42 H -0.021471 0.000069 -0.000221 -0.000038 0.000179 -0.000623 43 H 0.510872 -0.001667 0.000603 -0.000136 0.000288 -0.000456 44 H -0.001667 0.588963 -0.077348 -0.002673 0.004056 0.000963 45 H 0.000603 -0.077348 0.619081 0.002796 -0.004539 -0.000104 46 H -0.000136 -0.002673 0.002796 0.497937 -0.035780 -0.028375 47 H 0.000288 0.004056 -0.004539 -0.035780 0.567979 -0.025192 48 H -0.000456 0.000963 -0.000104 -0.028375 -0.025192 0.547413 Mulliken charges: 1 1 S -0.337865 2 F -0.119372 3 F -0.167832 4 O -0.010759 5 N 0.188266 6 N 0.007513 7 N -0.150082 8 N 0.442413 9 N -0.195192 10 C -0.043403 11 C -0.157845 12 C -1.248802 13 C 0.404778 14 C -0.060448 15 C -0.794888 16 C 0.308747 17 C -0.064504 18 C -0.569904 19 C -1.809999 20 C 0.878609 21 C -0.379404 22 C -0.651365 23 C 2.206770 24 C -0.740357 25 C 0.049834 26 C 0.939993 27 C -0.061779 28 C -0.538803 29 C 0.134481 30 C -0.251386 31 C -0.954912 32 H 0.189796 33 H 0.210796 34 H 0.347286 35 H 0.254214 36 H 0.306997 37 H 0.126724 38 H 0.214979 39 H 0.232021 40 H 0.117398 41 H 0.235386 42 H 0.231311 43 H 0.233903 44 H 0.214224 45 H 0.303720 46 H 0.208602 47 H 0.164126 48 H 0.156017 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.337865 2 F -0.119372 3 F -0.167832 4 O 0.336527 5 N 0.188266 6 N 0.007513 7 N -0.150082 8 N 0.442413 9 N -0.195192 10 C 0.146393 11 C 0.052951 12 C -0.730858 13 C 0.404778 14 C 0.193766 15 C -0.266144 16 C 0.308747 17 C 0.242493 18 C -0.569904 19 C -1.809999 20 C 0.878609 21 C -0.252681 22 C -0.436386 23 C 2.206770 24 C -0.508336 25 C 0.167231 26 C 0.939993 27 C 0.173607 28 C -0.538803 29 C 0.365792 30 C -0.017484 31 C -0.954912 APT charges: 1 1 S -0.140722 2 F -0.597500 3 F -0.644111 4 O -0.785760 5 N -0.324394 6 N -0.282616 7 N -0.563350 8 N -0.648172 9 N -0.526998 10 C 0.263551 11 C 0.353251 12 C 0.279893 13 C 0.561817 14 C 0.008008 15 C -0.008613 16 C 0.416147 17 C -0.068071 18 C 0.165638 19 C 0.403074 20 C 0.275731 21 C -0.176032 22 C 0.042419 23 C -0.083316 24 C 0.065043 25 C -0.182745 26 C -0.031913 27 C -0.141284 28 C 0.662504 29 C -0.093820 30 C -0.050111 31 C 0.491148 32 H 0.074384 33 H 0.095086 34 H 0.463524 35 H 0.018969 36 H 0.108520 37 H 0.057280 38 H 0.062640 39 H 0.064739 40 H 0.083900 41 H 0.137095 42 H 0.085638 43 H 0.079965 44 H 0.019008 45 H 0.007036 46 H 0.022965 47 H -0.007430 48 H -0.012015 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S -0.140722 2 F -0.597500 3 F -0.644111 4 O -0.322236 5 N -0.324394 6 N -0.282616 7 N -0.563350 8 N -0.648172 9 N -0.526998 10 C 0.337935 11 C 0.448338 12 C 0.305937 13 C 0.561817 14 C 0.026977 15 C -0.005092 16 C 0.416147 17 C 0.040449 18 C 0.165638 19 C 0.403074 20 C 0.275731 21 C -0.118752 22 C 0.105059 23 C -0.083316 24 C 0.129782 25 C -0.098844 26 C -0.031913 27 C -0.004189 28 C 0.662504 29 C -0.008182 30 C 0.029854 31 C 0.491148 Electronic spatial extent (au): = 100245.0946 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -9.9331 Y= 0.5158 Z= -2.8371 Tot= 10.3432 Quadrupole moment (field-independent basis, Debye-Ang): XX= -204.9023 YY= -203.8487 ZZ= -232.0350 XY= -80.3143 XZ= -74.5401 YZ= -4.6846 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.6930 YY= 9.7466 ZZ= -18.4396 XY= -80.3143 XZ= -74.5401 YZ= -4.6846 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -291.2441 YYY= -5280.2487 ZZZ= -3894.8817 XYY= -850.3513 XXY= -1710.8372 XXZ= -1216.5959 XZZ= -867.3006 YZZ= -1554.4727 YYZ= -1217.3782 XYZ= -446.6721 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4130.6041 YYYY= -97106.7336 ZZZZ= -59001.9704 XXXY= -2109.4642 XXXZ= -2700.2838 YYYX= -10207.8684 YYYZ= -27665.9825 ZZZX= -11094.1737 ZZZY= -23822.1891 XXYY= -16484.0280 XXZZ= -10865.5519 YYZZ= -21991.4535 XXYZ= -8459.7083 YYXZ= -4052.2074 ZZXY= -4507.2885 N-N= 3.101210035339D+03 E-N=-1.041036389371D+04 KE= 1.789710223248D+03 Exact polarizability: 377.460 -50.608 287.751 42.789 -83.980 427.682 Approx polarizability: 561.226 -96.430 378.249 36.292 -88.189 541.913 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 --- -2.3074 -0.9563 -0.0018 -0.0015 -0.0008 3.2927 Low frequencies --- 14.4067 23.2424 24.4450 Diagonal vibrational polarizability: 71.8148809 75.2700155 75.6806539 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 -- 14.4003 23.1806 24.4442 Red. masses -- 8.8971 4.4187 5.8295 Frc consts -- 0.0011 0.0014 0.0021 IR Inten -- 0.2224 0.0431 0.2495 Atom AN X Y Z X Y Z X Y Z 1 16 -0.07 -0.12 -0.07 -0.00 0.03 0.01 -0.03 0.05 0.03 2 9 0.01 0.08 0.06 -0.02 -0.03 -0.05 -0.00 -0.00 -0.09 3 9 -0.06 0.05 -0.04 0.04 0.01 0.03 0.04 -0.13 0.05 4 8 -0.04 -0.07 -0.06 -0.02 0.01 0.01 -0.04 0.05 0.05 5 7 0.07 -0.12 0.06 -0.03 -0.01 0.04 -0.03 0.03 0.03 6 7 0.05 -0.20 0.06 -0.10 -0.00 0.11 -0.13 0.06 0.15 7 7 0.16 -0.19 0.12 0.02 -0.06 0.10 0.08 -0.07 0.09 8 7 -0.03 -0.01 -0.04 -0.02 -0.01 -0.02 -0.03 0.05 0.01 9 7 0.09 0.28 0.04 0.04 0.02 -0.06 0.10 -0.00 -0.14 10 6 0.11 -0.24 0.10 -0.06 -0.03 0.14 -0.06 -0.00 0.18 11 6 0.13 -0.12 0.09 0.04 -0.05 0.03 0.09 -0.05 -0.00 12 6 0.03 -0.06 0.02 -0.05 0.00 -0.02 -0.06 0.07 -0.03 13 6 -0.02 -0.03 -0.02 -0.02 -0.00 -0.01 -0.04 0.04 0.01 14 6 -0.04 -0.00 -0.03 -0.02 -0.01 -0.02 -0.04 0.05 0.02 15 6 -0.07 0.02 -0.07 -0.00 -0.01 -0.01 -0.06 0.05 0.02 16 6 -0.04 -0.04 -0.04 -0.02 -0.01 -0.01 -0.03 0.05 0.02 17 6 -0.06 -0.10 -0.06 0.01 0.04 0.01 -0.01 0.03 0.02 18 6 -0.04 -0.04 -0.05 0.00 0.02 -0.01 -0.02 0.03 0.01 19 6 0.06 0.22 0.03 0.03 0.02 -0.05 0.07 0.00 -0.11 20 6 -0.02 0.01 -0.03 0.01 0.02 -0.02 -0.00 0.02 -0.02 21 6 -0.04 0.01 -0.03 0.12 0.20 0.00 -0.04 -0.14 -0.03 22 6 -0.01 0.08 -0.01 0.13 0.20 -0.00 -0.02 -0.14 -0.06 23 6 0.03 0.15 0.01 0.02 0.02 -0.04 0.05 0.01 -0.08 24 6 0.05 0.14 0.01 -0.09 -0.17 -0.07 0.08 0.15 -0.06 25 6 0.02 0.08 -0.01 -0.09 -0.17 -0.06 0.06 0.16 -0.03 26 6 -0.02 0.02 -0.00 -0.01 -0.01 -0.01 -0.01 -0.01 -0.00 27 6 -0.04 0.01 -0.03 0.01 0.00 0.01 0.01 -0.04 0.03 28 6 -0.04 0.06 -0.02 0.03 -0.00 0.01 0.03 -0.10 0.02 29 6 -0.03 0.11 0.02 0.03 -0.02 -0.01 0.05 -0.12 -0.03 30 6 -0.01 0.12 0.05 0.01 -0.03 -0.03 0.04 -0.08 -0.07 31 6 -0.01 0.07 0.03 -0.00 -0.02 -0.03 0.01 -0.03 -0.05 32 1 0.11 -0.31 0.11 -0.10 -0.03 0.20 -0.12 0.00 0.26 33 1 0.16 -0.06 0.10 0.10 -0.06 -0.02 0.19 -0.09 -0.09 34 1 -0.03 -0.06 -0.05 -0.03 0.00 0.00 -0.07 0.05 0.05 35 1 -0.03 0.02 -0.01 -0.02 -0.02 -0.02 -0.04 0.06 0.02 36 1 -0.06 -0.14 -0.08 0.02 0.05 0.02 -0.01 0.03 0.02 37 1 -0.07 -0.03 -0.05 0.21 0.36 0.02 -0.09 -0.26 -0.01 38 1 -0.02 0.08 -0.02 0.22 0.35 0.01 -0.05 -0.26 -0.07 39 1 0.08 0.20 0.03 -0.17 -0.31 -0.09 0.13 0.27 -0.08 40 1 0.03 0.08 -0.01 -0.18 -0.31 -0.08 0.09 0.27 -0.03 41 1 -0.06 -0.03 -0.06 0.01 0.01 0.03 -0.01 -0.03 0.07 42 1 -0.03 0.15 0.03 0.04 -0.02 -0.01 0.07 -0.16 -0.04 43 1 0.00 0.16 0.08 0.01 -0.04 -0.04 0.05 -0.10 -0.10 44 1 0.06 -0.01 0.03 -0.03 0.01 -0.05 -0.02 0.09 -0.10 45 1 0.00 -0.08 0.01 -0.09 0.01 -0.02 -0.14 0.10 -0.03 46 1 -0.09 -0.00 -0.09 -0.00 -0.01 -0.01 -0.05 0.05 0.01 47 1 -0.09 0.04 -0.08 -0.00 -0.02 -0.02 -0.05 0.05 0.04 48 1 -0.07 0.05 -0.06 -0.00 -0.01 -0.02 -0.07 0.04 0.02 4 5 6 A A A Frequencies -- 33.0788 34.8585 47.0190 Red. masses -- 7.2927 10.7890 7.3689 Frc consts -- 0.0047 0.0077 0.0096 IR Inten -- 1.9018 0.6322 0.4481 Atom AN X Y Z X Y Z X Y Z 1 16 0.09 0.03 -0.03 -0.00 0.10 0.08 0.07 0.23 0.02 2 9 -0.08 -0.07 -0.00 -0.15 -0.24 -0.10 0.04 -0.01 0.03 3 9 -0.11 0.09 -0.14 0.21 0.37 0.15 -0.02 -0.02 -0.05 4 8 0.06 0.07 -0.07 -0.06 -0.06 -0.01 0.02 -0.09 -0.05 5 7 0.01 -0.01 0.02 -0.01 -0.07 -0.07 -0.03 -0.08 0.05 6 7 -0.10 0.03 0.14 0.00 -0.10 -0.08 0.03 -0.16 -0.03 7 7 0.11 -0.10 0.09 0.06 -0.17 -0.14 -0.16 0.10 0.20 8 7 0.08 0.01 -0.01 -0.04 -0.01 0.02 -0.04 -0.12 -0.06 9 7 -0.15 -0.13 0.13 0.03 -0.03 -0.04 0.05 0.08 -0.04 10 6 -0.04 -0.03 0.18 0.04 -0.16 -0.12 -0.05 -0.05 0.06 11 6 0.14 -0.09 -0.01 0.03 -0.11 -0.10 -0.15 0.08 0.19 12 6 -0.01 0.02 -0.06 -0.03 -0.03 -0.04 -0.00 -0.12 0.02 13 6 0.03 0.02 -0.05 -0.05 -0.05 -0.02 0.02 -0.09 -0.03 14 6 0.07 -0.04 -0.04 -0.06 -0.04 0.02 0.02 -0.10 -0.06 15 6 0.14 -0.07 -0.00 -0.07 -0.05 0.05 0.07 -0.13 -0.03 16 6 0.08 -0.01 -0.03 -0.04 0.00 0.03 -0.00 -0.04 -0.05 17 6 0.08 0.07 -0.01 0.01 0.11 0.08 0.04 0.23 0.04 18 6 0.08 0.05 -0.00 -0.01 0.04 0.04 -0.01 0.03 -0.01 19 6 -0.10 -0.08 0.10 0.02 -0.01 -0.03 0.02 0.05 -0.03 20 6 0.05 0.04 0.02 -0.01 0.03 0.03 -0.03 -0.00 -0.02 21 6 -0.01 0.01 0.01 -0.02 -0.04 0.03 -0.04 -0.06 -0.02 22 6 -0.05 -0.02 0.04 -0.01 -0.05 0.01 -0.03 -0.05 -0.03 23 6 -0.04 -0.02 0.07 0.01 0.00 -0.01 -0.00 0.02 -0.03 24 6 0.03 0.02 0.09 0.02 0.07 -0.00 0.01 0.05 -0.02 25 6 0.08 0.06 0.06 0.01 0.08 0.02 -0.00 0.04 -0.02 26 6 -0.03 0.02 -0.06 -0.04 -0.04 -0.01 0.02 -0.04 -0.02 27 6 -0.04 0.06 -0.09 0.05 0.11 0.05 0.00 -0.05 -0.04 28 6 -0.10 0.05 -0.10 0.11 0.20 0.08 -0.00 -0.02 -0.03 29 6 -0.15 0.01 -0.07 0.07 0.12 0.05 0.01 0.02 -0.00 30 6 -0.14 -0.03 -0.04 -0.02 -0.04 -0.02 0.02 0.03 0.02 31 6 -0.08 -0.02 -0.03 -0.07 -0.11 -0.04 0.03 -0.01 0.01 32 1 -0.10 -0.01 0.28 0.06 -0.19 -0.15 -0.03 -0.07 0.03 33 1 0.24 -0.13 -0.11 0.03 -0.10 -0.10 -0.21 0.16 0.27 34 1 0.10 0.07 -0.06 -0.06 -0.05 -0.01 0.02 -0.12 -0.07 35 1 0.04 -0.09 -0.06 -0.06 -0.04 0.02 0.02 -0.12 -0.10 36 1 0.08 0.10 -0.01 0.03 0.18 0.10 0.07 0.39 0.08 37 1 -0.02 0.00 -0.01 -0.03 -0.08 0.04 -0.07 -0.11 -0.01 38 1 -0.10 -0.06 0.03 -0.02 -0.10 0.00 -0.04 -0.09 -0.03 39 1 0.05 0.03 0.12 0.03 0.11 -0.01 0.03 0.10 -0.03 40 1 0.13 0.08 0.07 0.02 0.13 0.02 0.01 0.08 -0.01 41 1 0.00 0.09 -0.12 0.08 0.17 0.08 -0.00 -0.07 -0.06 42 1 -0.20 0.00 -0.08 0.12 0.19 0.07 0.00 0.04 0.00 43 1 -0.18 -0.07 -0.02 -0.05 -0.10 -0.05 0.03 0.05 0.04 44 1 0.01 0.03 -0.10 -0.01 -0.01 -0.07 -0.02 -0.14 0.05 45 1 -0.07 0.02 -0.06 -0.05 0.01 -0.04 0.01 -0.17 0.00 46 1 0.17 -0.02 0.02 -0.08 -0.06 0.06 0.06 -0.12 0.04 47 1 0.16 -0.10 -0.00 -0.08 -0.04 0.05 0.06 -0.12 -0.06 48 1 0.14 -0.10 -0.01 -0.07 -0.07 0.04 0.13 -0.15 -0.04 7 8 9 A A A Frequencies -- 58.5021 65.7011 76.8953 Red. masses -- 7.3920 5.9524 5.9257 Frc consts -- 0.0149 0.0151 0.0206 IR Inten -- 2.0815 0.4432 0.3475 Atom AN X Y Z X Y Z X Y Z 1 16 0.04 0.12 0.02 -0.01 -0.04 -0.00 0.07 0.03 0.09 2 9 0.03 0.03 0.07 0.08 0.10 0.05 -0.01 0.06 -0.11 3 9 -0.03 0.03 -0.02 -0.00 -0.04 -0.00 0.03 -0.03 0.02 4 8 0.03 -0.01 0.01 -0.03 -0.09 -0.02 -0.08 -0.02 -0.06 5 7 0.02 0.01 -0.03 -0.05 -0.06 -0.03 -0.03 -0.00 -0.04 6 7 -0.07 0.21 0.10 -0.11 0.08 0.06 -0.05 -0.03 -0.02 7 7 0.05 -0.07 -0.17 -0.07 -0.08 -0.10 -0.03 0.03 0.05 8 7 -0.03 -0.13 -0.03 -0.01 0.00 -0.00 0.03 -0.06 -0.06 9 7 0.12 0.26 0.06 -0.07 -0.17 -0.05 -0.08 0.04 0.24 10 6 -0.05 0.15 0.02 -0.11 0.07 0.01 -0.05 -0.01 0.03 11 6 0.08 -0.16 -0.19 -0.03 -0.15 -0.12 -0.02 0.03 0.01 12 6 0.03 -0.02 0.02 -0.03 -0.10 0.00 -0.04 0.02 -0.06 13 6 0.03 -0.01 0.01 -0.03 -0.08 -0.02 -0.07 0.01 -0.05 14 6 0.03 -0.02 0.00 -0.03 -0.08 -0.03 -0.09 0.06 0.01 15 6 0.05 -0.02 -0.00 -0.02 -0.09 -0.01 -0.25 0.11 -0.06 16 6 0.01 -0.02 -0.00 -0.03 -0.05 -0.02 0.01 -0.00 0.01 17 6 -0.01 0.02 -0.00 0.03 0.06 0.03 0.11 -0.04 0.03 18 6 -0.05 -0.11 -0.02 0.03 0.06 0.02 0.09 -0.07 -0.04 19 6 0.04 0.11 0.03 -0.02 -0.06 -0.02 -0.01 -0.00 0.13 20 6 -0.08 -0.16 -0.03 0.05 0.11 0.02 0.09 -0.07 -0.04 21 6 -0.08 -0.16 -0.03 0.05 0.09 0.02 0.05 -0.05 -0.05 22 6 -0.06 -0.10 -0.01 0.04 0.06 0.01 0.01 -0.04 -0.00 23 6 -0.03 -0.05 0.00 0.03 0.05 0.00 0.03 -0.04 0.05 24 6 -0.05 -0.11 -0.00 0.05 0.10 0.01 0.08 -0.07 0.06 25 6 -0.08 -0.17 -0.02 0.06 0.13 0.02 0.11 -0.08 0.01 26 6 0.01 -0.00 0.02 -0.01 -0.05 -0.01 -0.05 -0.00 -0.05 27 6 -0.00 -0.01 -0.01 -0.03 -0.09 -0.02 -0.04 -0.03 -0.03 28 6 -0.02 0.03 0.00 0.02 0.01 0.01 0.02 -0.00 -0.02 29 6 -0.01 0.06 0.03 0.10 0.16 0.07 0.08 0.06 -0.03 30 6 0.00 0.06 0.06 0.12 0.19 0.08 0.07 0.08 -0.06 31 6 0.01 0.02 0.05 0.06 0.07 0.04 0.00 0.04 -0.07 32 1 -0.11 0.28 0.08 -0.15 0.16 0.05 -0.06 -0.03 0.05 33 1 0.16 -0.33 -0.32 0.02 -0.27 -0.20 -0.01 0.06 0.01 34 1 0.01 -0.06 -0.02 -0.04 -0.09 -0.02 -0.09 -0.04 -0.07 35 1 0.03 -0.03 -0.01 -0.03 -0.09 -0.05 -0.07 0.12 0.12 36 1 -0.02 0.08 0.01 0.04 0.09 0.05 0.15 -0.03 0.05 37 1 -0.10 -0.18 -0.03 0.05 0.08 0.03 0.04 -0.04 -0.08 38 1 -0.05 -0.07 -0.01 0.03 0.03 0.01 -0.03 -0.01 -0.01 39 1 -0.04 -0.09 0.00 0.05 0.10 0.00 0.10 -0.07 0.10 40 1 -0.08 -0.19 -0.02 0.06 0.15 0.02 0.15 -0.10 0.02 41 1 -0.01 -0.03 -0.03 -0.08 -0.18 -0.05 -0.07 -0.06 -0.02 42 1 -0.02 0.09 0.04 0.15 0.25 0.10 0.13 0.09 -0.01 43 1 0.01 0.08 0.08 0.18 0.30 0.12 0.11 0.12 -0.07 44 1 -0.00 -0.04 0.06 -0.06 -0.12 0.05 -0.02 0.04 -0.09 45 1 0.09 -0.02 0.02 0.03 -0.12 0.00 -0.08 0.03 -0.06 46 1 0.04 -0.02 0.01 -0.03 -0.10 0.01 -0.26 0.06 -0.20 47 1 0.04 -0.02 -0.01 -0.03 -0.08 -0.03 -0.26 0.15 0.01 48 1 0.06 -0.02 -0.00 0.01 -0.10 -0.02 -0.36 0.18 -0.04 10 11 12 A A A Frequencies -- 85.3814 106.0235 141.9312 Red. masses -- 5.5366 5.8939 5.8872 Frc consts -- 0.0238 0.0390 0.0699 IR Inten -- 0.0042 0.1171 3.4388 Atom AN X Y Z X Y Z X Y Z 1 16 -0.03 -0.02 0.00 -0.03 -0.05 0.02 0.06 -0.01 -0.05 2 9 0.00 -0.11 0.03 -0.01 -0.00 -0.09 0.06 0.11 -0.01 3 9 0.01 0.08 -0.06 -0.01 -0.00 -0.09 0.03 0.05 -0.01 4 8 -0.00 -0.18 -0.08 0.01 0.02 -0.06 0.01 0.00 -0.04 5 7 0.15 -0.07 -0.04 0.01 0.01 -0.09 -0.06 0.00 0.05 6 7 0.09 0.09 0.06 -0.03 -0.05 -0.06 -0.04 -0.00 0.03 7 7 -0.02 0.17 0.10 0.02 0.06 0.09 -0.04 -0.06 -0.04 8 7 -0.02 0.03 0.02 0.03 0.11 0.12 0.05 -0.06 0.01 9 7 -0.00 -0.03 -0.04 0.17 0.06 -0.08 0.23 -0.07 -0.21 10 6 -0.01 0.23 0.14 -0.02 -0.01 0.05 -0.03 -0.04 -0.03 11 6 0.08 -0.01 -0.00 0.04 0.08 -0.00 -0.06 -0.04 0.01 12 6 0.16 -0.09 -0.00 -0.01 0.05 -0.14 -0.03 -0.03 0.03 13 6 0.05 -0.08 -0.03 -0.01 -0.01 -0.07 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 -0.21 0.07 -0.01 0.04 -0.10 0.16 -0.13 0.13 -0.17 16 6 -0.02 0.02 0.02 0.03 0.06 0.08 0.06 -0.08 -0.03 17 6 -0.03 -0.02 0.00 -0.05 -0.04 0.04 0.02 0.06 -0.01 18 6 -0.02 0.01 0.01 -0.02 0.04 0.10 0.02 0.01 0.03 19 6 -0.01 0.00 -0.02 0.04 -0.02 0.00 0.02 -0.02 0.05 20 6 -0.02 0.02 0.01 -0.05 -0.01 0.10 -0.03 0.01 0.10 21 6 -0.01 0.02 0.01 -0.04 -0.05 0.10 -0.05 0.01 0.10 22 6 -0.00 0.02 0.00 -0.03 -0.08 0.08 -0.07 0.00 0.13 23 6 -0.01 0.02 -0.00 -0.04 -0.08 0.05 -0.07 -0.01 0.15 24 6 -0.01 0.03 -0.01 -0.08 -0.08 0.05 -0.06 -0.02 0.16 25 6 -0.02 0.03 0.00 -0.08 -0.05 0.07 -0.03 -0.01 0.13 26 6 0.03 -0.07 -0.02 -0.03 -0.05 -0.09 0.02 0.04 -0.01 27 6 0.03 -0.02 -0.04 -0.04 -0.07 -0.11 0.03 0.05 -0.01 28 6 0.00 0.02 -0.04 0.01 0.02 -0.08 0.01 0.01 -0.03 29 6 -0.04 -0.02 -0.02 0.08 0.16 -0.03 -0.04 -0.08 -0.06 30 6 -0.04 -0.07 0.00 0.08 0.15 -0.03 -0.02 -0.06 -0.06 31 6 -0.00 -0.08 0.00 0.01 0.02 -0.07 0.02 0.03 -0.02 32 1 -0.08 0.37 0.22 -0.05 -0.05 0.10 -0.01 -0.05 -0.06 33 1 0.10 -0.11 -0.06 0.07 0.13 -0.01 -0.07 -0.05 0.01 34 1 -0.01 -0.15 -0.06 0.07 0.11 -0.01 0.03 -0.01 -0.04 35 1 0.03 0.13 0.07 -0.00 -0.06 0.01 0.02 0.07 0.10 36 1 -0.04 -0.05 -0.01 -0.08 -0.11 0.01 0.00 0.11 -0.00 37 1 -0.01 0.02 0.02 -0.02 -0.04 0.12 -0.06 0.02 0.09 38 1 0.00 0.02 0.01 -0.01 -0.09 0.08 -0.10 0.01 0.13 39 1 -0.01 0.03 -0.01 -0.09 -0.09 0.02 -0.05 -0.03 0.18 40 1 -0.02 0.03 0.00 -0.10 -0.04 0.07 -0.00 -0.02 0.14 41 1 0.05 -0.00 -0.07 -0.08 -0.13 -0.13 0.04 0.08 -0.00 42 1 -0.06 0.00 -0.01 0.14 0.25 0.00 -0.07 -0.14 -0.08 43 1 -0.07 -0.09 0.02 0.13 0.23 -0.00 -0.04 -0.10 -0.07 44 1 0.14 -0.08 0.06 0.02 0.06 -0.22 -0.06 -0.06 0.06 45 1 0.22 -0.11 -0.00 -0.09 0.10 -0.13 -0.01 -0.08 0.02 46 1 -0.28 -0.04 -0.07 0.04 -0.08 0.23 -0.10 0.10 -0.40 47 1 -0.27 0.17 0.02 0.04 -0.10 0.20 -0.10 0.10 -0.11 48 1 -0.23 0.09 0.00 0.05 -0.20 0.13 -0.30 0.27 -0.12 13 14 15 A A A Frequencies -- 149.2331 157.1663 170.1182 Red. masses -- 7.8923 8.2930 7.4159 Frc consts -- 0.1036 0.1207 0.1264 IR Inten -- 6.7844 2.2954 1.5155 Atom AN X Y Z X Y Z X Y Z 1 16 -0.04 -0.05 0.03 0.02 -0.08 -0.07 0.01 -0.03 -0.02 2 9 0.15 0.32 0.04 -0.04 -0.19 0.04 -0.21 0.07 -0.18 3 9 0.12 0.19 0.06 -0.06 -0.09 -0.04 -0.00 -0.14 0.21 4 8 -0.03 -0.06 -0.08 0.02 -0.02 0.03 -0.07 -0.04 -0.13 5 7 -0.01 -0.06 0.01 -0.06 0.00 0.07 0.14 -0.10 0.00 6 7 -0.02 -0.02 0.02 -0.02 0.00 0.04 0.15 0.02 0.02 7 7 -0.06 -0.03 -0.01 -0.04 -0.06 -0.04 -0.00 0.07 0.01 8 7 0.02 0.15 0.04 0.10 0.22 0.03 0.01 -0.02 -0.04 9 7 -0.02 0.13 0.12 0.04 0.24 0.09 0.07 0.03 -0.04 10 6 -0.04 -0.00 0.01 -0.01 -0.03 -0.03 0.06 0.12 0.03 11 6 -0.04 -0.07 -0.01 -0.07 -0.04 0.02 0.06 -0.06 0.00 12 6 0.00 -0.08 0.02 -0.02 -0.04 0.06 0.10 -0.06 0.10 13 6 -0.02 -0.03 -0.03 0.03 -0.01 0.02 -0.07 0.02 -0.00 14 6 -0.02 -0.02 -0.00 0.01 0.03 -0.02 -0.02 -0.04 -0.03 15 6 0.02 -0.12 0.12 -0.10 0.09 -0.10 0.16 -0.05 -0.04 16 6 -0.02 0.07 0.03 0.04 0.03 -0.03 -0.01 -0.05 -0.04 17 6 0.02 0.03 0.04 0.09 0.17 0.01 0.05 0.06 0.00 18 6 0.04 0.11 0.03 0.12 0.26 0.04 0.04 0.04 -0.01 19 6 -0.01 -0.03 -0.01 -0.05 -0.06 -0.04 -0.02 -0.02 0.02 20 6 0.04 0.05 -0.01 0.08 0.16 0.00 0.03 0.04 0.00 21 6 0.03 -0.01 -0.01 0.02 0.03 -0.01 -0.00 0.02 0.00 22 6 0.01 -0.10 -0.04 -0.07 -0.17 -0.06 -0.05 -0.03 0.02 23 6 -0.01 -0.11 -0.06 -0.10 -0.21 -0.08 -0.05 -0.05 0.03 24 6 -0.02 -0.08 -0.06 -0.08 -0.15 -0.08 -0.02 -0.04 0.04 25 6 0.01 0.01 -0.03 0.00 0.05 -0.04 0.02 0.01 0.02 26 6 -0.02 0.01 -0.03 0.05 0.00 0.04 -0.15 0.10 0.02 27 6 -0.01 0.01 -0.02 0.05 0.01 0.03 -0.12 0.08 0.09 28 6 0.00 -0.01 -0.03 0.01 0.00 0.03 -0.03 0.00 0.09 29 6 -0.09 -0.19 -0.11 0.03 0.06 0.07 0.03 0.01 0.00 30 6 -0.07 -0.15 -0.10 0.03 0.04 0.08 -0.01 0.05 -0.07 31 6 0.01 0.04 -0.04 0.02 -0.04 0.05 -0.12 0.08 -0.06 32 1 -0.05 0.04 0.01 0.01 -0.04 -0.07 0.04 0.23 0.04 33 1 -0.05 -0.10 -0.01 -0.09 -0.05 0.04 0.03 -0.13 -0.01 34 1 0.00 -0.01 -0.05 0.02 0.03 0.05 -0.02 -0.05 -0.13 35 1 -0.03 -0.04 -0.07 0.03 0.08 0.03 -0.07 -0.12 -0.07 36 1 0.03 -0.03 0.03 0.10 0.15 0.01 0.07 0.10 0.02 37 1 0.05 0.01 0.01 0.06 0.07 0.01 -0.00 0.03 -0.01 38 1 0.01 -0.13 -0.04 -0.08 -0.24 -0.06 -0.07 -0.03 0.01 39 1 -0.04 -0.10 -0.09 -0.12 -0.20 -0.10 -0.02 -0.06 0.05 40 1 0.00 0.04 -0.03 0.02 0.11 -0.03 0.05 0.01 0.03 41 1 0.02 0.07 0.00 0.05 -0.00 0.02 -0.16 0.08 0.15 42 1 -0.13 -0.29 -0.14 0.02 0.09 0.08 0.09 -0.02 0.00 43 1 -0.10 -0.20 -0.13 0.02 0.04 0.10 0.03 0.04 -0.14 44 1 -0.02 -0.08 0.09 -0.04 -0.06 0.06 0.09 0.00 0.25 45 1 0.06 -0.13 0.01 -0.01 -0.06 0.05 0.22 -0.12 0.09 46 1 -0.04 -0.15 0.31 -0.10 0.06 -0.23 0.22 0.05 0.01 47 1 -0.04 -0.04 0.08 -0.09 0.09 -0.06 0.21 -0.15 -0.10 48 1 0.17 -0.23 0.09 -0.19 0.17 -0.07 0.19 -0.05 -0.04 16 17 18 A A A Frequencies -- 185.3662 202.0475 216.2745 Red. masses -- 4.9236 2.8216 1.4831 Frc consts -- 0.0997 0.0679 0.0409 IR Inten -- 1.0688 5.0016 0.4903 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 0.03 0.03 -0.03 -0.01 -0.02 -0.03 -0.02 -0.00 2 9 -0.04 -0.05 -0.13 -0.00 0.02 -0.05 0.00 0.00 -0.01 3 9 -0.03 -0.07 -0.11 0.00 0.01 -0.03 -0.01 -0.01 -0.02 4 8 0.05 -0.02 -0.09 0.01 0.01 -0.01 -0.00 0.01 0.02 5 7 -0.06 -0.01 0.18 0.01 -0.01 0.01 0.01 0.01 -0.02 6 7 0.02 0.03 0.11 0.02 0.01 0.01 -0.00 0.00 -0.02 7 7 -0.07 -0.09 -0.08 -0.00 0.00 -0.00 0.02 0.01 0.01 8 7 -0.00 0.06 0.04 -0.04 -0.05 0.07 -0.04 -0.06 -0.00 9 7 -0.03 -0.04 0.02 -0.07 -0.01 0.13 0.01 -0.00 0.04 10 6 0.01 -0.01 -0.05 0.01 0.01 -0.00 0.01 0.00 0.00 11 6 -0.11 -0.09 0.07 0.00 -0.01 0.00 0.02 0.02 -0.01 12 6 0.02 -0.10 0.15 0.01 -0.01 0.01 -0.01 0.02 -0.02 13 6 0.05 0.02 -0.01 0.00 0.00 -0.00 -0.00 0.00 0.00 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 0.11 0.04 0.05 -0.10 -0.00 0.01 -0.06 16 6 0.01 0.09 0.05 -0.00 -0.07 0.01 -0.03 -0.06 -0.02 17 6 -0.05 -0.09 -0.01 -0.06 0.07 0.05 -0.01 0.06 0.03 18 6 -0.03 -0.04 0.01 -0.07 0.01 0.09 -0.02 0.01 0.02 19 6 0.02 0.02 0.00 0.08 -0.02 -0.04 0.03 -0.02 0.00 20 6 -0.02 -0.04 0.00 -0.06 -0.00 0.08 -0.01 0.01 0.03 21 6 -0.00 -0.02 0.01 0.03 -0.05 0.10 0.02 -0.01 0.04 22 6 0.03 0.02 0.01 0.11 -0.04 0.02 0.03 -0.02 0.02 23 6 0.04 0.04 -0.00 0.10 -0.01 -0.06 0.03 -0.03 0.00 24 6 0.02 0.02 -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 0.05 0.10 -0.02 0.00 0.01 -0.01 0.01 0.02 0.00 27 6 0.07 0.13 -0.03 0.00 0.02 -0.02 0.02 0.03 0.01 28 6 0.04 0.05 -0.06 0.00 0.01 -0.03 0.01 0.01 -0.00 29 6 0.04 0.04 -0.07 0.01 0.00 -0.03 -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 0.03 0.04 -0.06 0.01 0.01 -0.03 0.01 0.01 -0.00 32 1 0.07 0.01 -0.14 0.01 0.02 -0.01 -0.00 -0.01 0.02 33 1 -0.18 -0.14 0.10 -0.01 -0.02 0.01 0.04 0.03 -0.02 34 1 0.09 -0.02 -0.08 0.03 0.03 0.00 -0.02 -0.01 0.00 35 1 0.05 0.07 0.00 -0.00 -0.02 0.05 0.00 -0.01 -0.01 36 1 -0.07 -0.16 -0.04 -0.09 0.13 0.05 0.00 0.11 0.05 37 1 -0.00 -0.03 0.01 0.05 -0.09 0.17 0.03 -0.02 0.06 38 1 0.05 0.03 0.01 0.18 -0.07 0.03 0.05 -0.04 0.02 39 1 0.02 0.04 -0.01 -0.02 0.04 -0.15 -0.01 -0.00 -0.03 40 1 -0.03 -0.03 -0.00 -0.14 0.04 0.00 -0.02 0.02 0.02 41 1 0.08 0.15 -0.03 0.01 0.02 -0.02 0.02 0.04 0.01 42 1 0.01 -0.01 -0.09 0.00 -0.00 -0.04 -0.01 -0.02 -0.02 43 1 0.02 -0.00 -0.08 0.01 0.00 -0.03 -0.01 -0.01 -0.01 44 1 -0.05 -0.14 0.27 0.01 -0.01 0.03 0.01 0.03 -0.04 45 1 0.11 -0.25 0.11 0.02 -0.02 0.01 -0.02 0.05 -0.01 46 1 -0.19 -0.16 0.33 0.27 0.28 -0.45 -0.28 -0.28 0.30 47 1 -0.18 0.19 -0.02 0.27 -0.22 0.13 -0.28 0.31 -0.45 48 1 0.24 -0.08 0.09 -0.39 0.17 -0.06 0.54 0.03 -0.06 19 20 21 A A A Frequencies -- 224.2819 251.3410 272.4490 Red. masses -- 5.7246 6.2912 7.4680 Frc consts -- 0.1697 0.2342 0.3266 IR Inten -- 1.8373 0.1586 0.7786 Atom AN X Y Z X Y Z X Y Z 1 16 -0.11 -0.05 0.18 -0.00 0.04 -0.03 -0.10 0.11 -0.12 2 9 0.06 -0.04 -0.03 0.02 -0.01 0.07 0.01 -0.06 0.05 3 9 -0.03 0.02 -0.17 -0.07 -0.14 -0.01 0.03 0.05 0.02 4 8 -0.09 -0.03 0.06 -0.08 -0.10 -0.04 -0.14 -0.12 -0.00 5 7 0.02 0.01 0.03 0.01 -0.10 -0.19 -0.02 0.03 0.07 6 7 0.04 0.03 0.02 -0.09 -0.10 -0.12 0.01 0.03 0.04 7 7 0.02 0.01 -0.01 -0.04 0.02 0.06 -0.00 -0.02 -0.02 8 7 -0.12 -0.05 -0.07 0.01 0.09 0.02 -0.05 0.20 -0.04 9 7 0.07 0.04 -0.05 0.02 -0.05 0.03 0.15 -0.12 0.12 10 6 0.03 0.02 -0.01 -0.11 -0.03 0.05 0.02 -0.00 -0.02 11 6 0.01 0.00 0.01 0.03 -0.03 -0.11 -0.03 0.01 0.04 12 6 0.00 0.02 0.03 -0.03 -0.02 -0.08 -0.00 0.01 0.02 13 6 -0.03 0.02 0.02 -0.03 -0.01 -0.03 -0.04 0.02 -0.02 14 6 -0.09 -0.00 -0.03 -0.03 0.01 -0.03 -0.06 0.10 -0.08 15 6 0.15 0.01 -0.06 0.01 -0.03 0.02 0.15 0.08 -0.07 16 6 -0.17 -0.04 -0.01 0.01 0.08 -0.00 -0.08 0.16 -0.06 17 6 0.06 0.00 0.11 -0.03 -0.03 -0.04 -0.08 -0.00 -0.13 18 6 0.02 -0.00 -0.03 -0.01 0.01 -0.00 -0.04 0.06 -0.06 19 6 -0.06 -0.03 0.04 0.05 -0.00 0.04 0.14 -0.07 0.15 20 6 0.07 0.04 -0.05 -0.01 -0.03 0.00 0.01 -0.02 -0.03 21 6 0.02 0.06 -0.06 0.01 -0.04 0.01 0.07 -0.06 -0.01 22 6 -0.08 -0.00 -0.01 0.03 -0.01 0.02 0.08 -0.03 0.04 23 6 -0.08 -0.06 0.05 0.05 0.01 0.03 0.12 -0.05 0.13 24 6 0.00 -0.03 0.06 0.02 -0.01 0.02 0.07 -0.06 0.11 25 6 0.08 0.02 0.00 -0.00 -0.04 0.02 0.06 -0.07 0.07 26 6 0.08 0.03 -0.01 0.08 0.14 0.05 -0.02 -0.05 -0.02 27 6 0.10 0.07 -0.03 0.19 0.32 0.13 -0.07 -0.16 -0.04 28 6 0.04 0.04 -0.06 0.07 0.11 0.07 -0.03 -0.07 -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 0.01 31 6 0.07 0.00 -0.03 0.04 0.07 0.05 -0.01 -0.04 0.00 32 1 0.04 0.03 -0.02 -0.17 -0.01 0.15 0.04 -0.01 -0.05 33 1 0.00 -0.00 0.02 0.10 -0.02 -0.16 -0.05 0.00 0.05 34 1 -0.18 -0.08 0.03 -0.08 -0.05 -0.01 -0.21 -0.08 0.01 35 1 -0.10 -0.05 -0.10 -0.05 -0.02 -0.05 -0.07 0.05 -0.16 36 1 0.15 0.02 0.17 -0.06 -0.08 -0.07 -0.13 -0.08 -0.17 37 1 0.02 0.10 -0.10 0.00 -0.06 0.02 0.07 -0.09 0.01 38 1 -0.14 0.01 -0.02 0.03 0.01 0.02 0.02 0.01 0.03 39 1 0.01 -0.06 0.11 0.02 -0.00 0.01 0.06 -0.06 0.08 40 1 0.15 0.02 0.01 -0.00 -0.05 0.02 0.13 -0.12 0.07 41 1 0.12 0.09 -0.04 0.23 0.40 0.17 -0.10 -0.21 -0.05 42 1 -0.02 -0.04 -0.07 -0.13 -0.23 -0.05 0.05 0.09 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 -0.01 -0.02 -0.12 -0.01 0.01 0.05 45 1 0.01 0.00 0.02 -0.01 0.07 -0.05 -0.00 -0.04 0.00 46 1 0.37 0.28 -0.18 0.10 0.08 -0.04 0.18 0.16 0.06 47 1 0.36 -0.28 0.01 0.10 -0.13 0.14 0.17 0.01 -0.21 48 1 -0.05 0.05 -0.05 -0.13 -0.07 0.01 0.29 0.08 -0.07 22 23 24 A A A Frequencies -- 282.2982 285.1253 290.6645 Red. masses -- 5.0195 7.4104 4.9743 Frc consts -- 0.2357 0.3549 0.2476 IR Inten -- 0.2113 0.9189 4.4053 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.02 -0.08 0.00 -0.12 0.03 -0.04 -0.03 -0.10 2 9 0.00 0.00 0.01 0.01 -0.02 0.03 0.00 0.02 -0.05 3 9 -0.01 -0.03 0.01 0.01 -0.02 0.02 -0.03 0.03 -0.08 4 8 -0.06 -0.13 -0.08 -0.08 -0.17 -0.12 -0.01 0.16 0.20 5 7 -0.06 0.20 0.07 -0.07 0.17 0.05 0.08 -0.09 0.03 6 7 -0.04 0.12 0.04 -0.05 0.09 0.03 0.11 -0.01 0.02 7 7 0.13 0.00 -0.03 0.10 -0.01 -0.02 -0.04 0.02 -0.01 8 7 -0.04 -0.14 -0.06 0.06 0.10 0.02 -0.02 -0.00 -0.06 9 7 0.06 0.04 0.04 -0.10 -0.11 -0.07 0.03 -0.07 0.02 10 6 0.08 -0.02 -0.02 0.05 -0.03 -0.02 0.03 0.06 -0.00 11 6 0.04 0.16 0.04 0.03 0.13 0.03 -0.00 -0.08 0.02 12 6 0.01 0.03 0.01 0.01 0.01 0.00 -0.03 0.04 0.03 13 6 0.00 -0.02 -0.02 -0.00 -0.02 -0.02 -0.05 0.03 0.03 14 6 -0.02 -0.04 -0.02 -0.03 -0.02 -0.01 -0.04 -0.03 -0.03 15 6 -0.11 -0.17 0.13 0.02 -0.03 -0.01 -0.16 -0.15 0.12 16 6 -0.01 -0.06 -0.03 0.00 -0.03 -0.00 -0.03 -0.02 -0.05 17 6 -0.04 0.00 -0.05 0.13 0.23 0.11 0.04 0.18 -0.01 18 6 -0.04 -0.05 -0.02 0.09 0.13 0.03 0.02 0.06 -0.03 19 6 -0.01 -0.10 0.00 0.05 0.21 0.01 0.06 0.03 0.06 20 6 0.02 0.06 0.02 -0.04 -0.11 -0.03 0.00 -0.03 -0.04 21 6 0.06 0.08 0.03 -0.12 -0.18 -0.05 -0.01 -0.07 -0.04 22 6 0.03 -0.02 0.01 -0.04 0.03 -0.01 0.01 -0.00 -0.00 23 6 -0.02 -0.11 -0.00 0.06 0.22 0.01 0.06 0.04 0.05 24 6 0.00 -0.01 0.01 -0.01 0.00 -0.00 0.02 -0.03 0.04 25 6 0.04 0.09 0.03 -0.09 -0.19 -0.05 0.01 -0.08 0.00 26 6 0.01 0.02 0.00 0.00 0.00 -0.00 0.01 0.00 0.01 27 6 0.03 0.06 0.02 0.01 0.01 0.01 0.03 0.02 0.01 28 6 0.01 0.03 0.01 0.01 0.00 0.01 0.01 0.01 -0.01 29 6 -0.00 -0.01 -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 0.00 0.01 0.01 -0.00 -0.02 32 1 0.12 -0.14 -0.06 0.08 -0.13 -0.04 0.03 0.14 -0.02 33 1 0.06 0.24 0.06 0.05 0.20 0.04 -0.04 -0.13 0.03 34 1 -0.07 -0.15 -0.09 -0.03 -0.09 -0.07 -0.12 0.08 0.15 35 1 -0.04 -0.06 -0.02 -0.05 -0.05 -0.01 -0.04 -0.04 -0.04 36 1 -0.04 0.08 -0.04 0.18 0.28 0.15 0.05 0.27 0.01 37 1 0.09 0.11 0.06 -0.19 -0.29 -0.09 -0.03 -0.11 -0.05 38 1 0.03 -0.03 0.01 -0.05 0.03 -0.01 -0.03 0.02 -0.01 39 1 -0.00 -0.00 -0.02 -0.00 -0.01 0.03 0.02 -0.03 0.04 40 1 0.06 0.13 0.04 -0.14 -0.29 -0.06 0.03 -0.13 0.00 41 1 0.04 0.08 0.03 0.01 0.01 0.00 0.04 0.04 0.02 42 1 -0.03 -0.04 -0.01 -0.01 -0.02 -0.00 0.01 -0.01 -0.01 43 1 -0.01 -0.02 -0.01 -0.01 -0.01 -0.00 0.01 -0.00 -0.01 44 1 -0.05 -0.05 0.02 -0.05 -0.07 0.01 0.06 0.15 0.02 45 1 0.04 0.02 0.01 0.05 0.00 0.00 -0.09 0.05 0.03 46 1 -0.06 -0.10 0.07 0.04 -0.00 0.00 -0.14 -0.13 0.09 47 1 -0.05 -0.18 0.41 0.04 -0.05 -0.03 -0.13 -0.12 0.38 48 1 -0.35 -0.33 0.08 0.04 -0.03 -0.01 -0.35 -0.33 0.07 25 26 27 A A A Frequencies -- 312.2209 338.2766 376.9116 Red. masses -- 7.2199 8.7972 4.2934 Frc consts -- 0.4147 0.5931 0.3594 IR Inten -- 4.1415 5.1530 3.8577 Atom AN X Y Z X Y Z X Y Z 1 16 -0.17 -0.00 0.06 0.07 -0.02 0.00 -0.01 -0.06 -0.07 2 9 0.02 -0.06 0.13 0.19 -0.20 0.29 -0.01 -0.07 -0.01 3 9 0.05 -0.08 0.15 0.09 -0.07 0.08 0.03 0.05 -0.01 4 8 0.30 0.22 -0.23 -0.23 0.15 -0.17 -0.02 -0.00 -0.05 5 7 -0.02 0.02 -0.02 0.06 -0.07 0.08 -0.02 -0.02 -0.09 6 7 -0.03 -0.01 -0.02 0.11 0.01 0.06 -0.08 -0.06 -0.07 7 7 0.01 -0.00 0.01 -0.05 0.01 -0.03 -0.02 -0.01 0.03 8 7 -0.11 0.02 -0.05 0.04 -0.07 -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 0.01 0.04 0.06 -0.01 -0.07 -0.04 0.02 11 6 0.01 0.02 -0.02 -0.02 -0.09 0.05 0.00 -0.01 -0.06 12 6 0.04 -0.06 -0.02 -0.07 0.11 0.00 0.04 -0.04 0.09 13 6 0.10 -0.00 -0.07 -0.20 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 0.11 15 6 -0.09 -0.04 -0.03 0.01 -0.02 0.03 0.06 0.16 0.20 16 6 -0.11 0.02 -0.03 0.04 -0.03 -0.00 0.02 0.01 0.03 17 6 -0.02 0.08 0.04 0.03 -0.03 -0.00 0.02 0.16 0.03 18 6 -0.04 0.03 -0.03 0.02 -0.03 0.01 -0.02 -0.03 -0.01 19 6 0.03 -0.02 0.08 0.00 0.00 -0.05 -0.02 -0.03 0.01 20 6 0.02 -0.00 -0.06 -0.04 0.01 0.07 0.00 -0.02 -0.02 21 6 0.03 -0.02 -0.06 -0.02 0.00 0.08 0.01 0.01 -0.02 22 6 0.00 -0.00 -0.01 0.01 -0.01 0.03 0.00 0.02 -0.01 23 6 0.03 -0.02 0.06 -0.01 0.00 -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 0.05 -0.03 0.00 -0.06 0.03 0.02 0.03 0.01 -0.01 26 6 -0.01 0.02 -0.04 -0.02 0.05 -0.12 0.02 0.05 0.02 27 6 -0.02 0.03 -0.02 -0.01 0.02 -0.06 -0.03 -0.06 -0.02 28 6 -0.01 0.01 -0.01 0.02 0.01 -0.06 -0.03 -0.07 -0.03 29 6 -0.01 0.02 -0.01 0.02 0.02 -0.08 -0.02 -0.06 -0.02 30 6 -0.03 0.01 0.01 -0.03 0.05 -0.10 0.04 0.05 0.01 31 6 -0.03 0.00 0.01 0.01 0.02 -0.09 0.05 0.07 0.02 32 1 -0.02 -0.04 0.02 0.06 0.15 -0.06 -0.10 -0.06 0.08 33 1 0.03 0.03 -0.02 -0.09 -0.15 0.07 0.05 0.01 -0.09 34 1 0.49 0.20 -0.23 -0.10 0.20 -0.13 0.01 -0.04 -0.06 35 1 0.14 0.05 -0.11 -0.25 -0.12 0.06 0.01 0.17 0.14 36 1 0.03 0.10 0.08 0.03 -0.01 0.00 0.04 0.30 0.07 37 1 0.02 -0.02 -0.07 -0.01 -0.01 0.11 0.01 0.01 -0.03 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 0.02 0.01 0.02 40 1 0.10 -0.07 0.01 -0.11 0.06 0.02 0.05 0.03 -0.00 41 1 -0.01 0.05 -0.03 -0.01 0.02 -0.05 -0.04 -0.08 -0.02 42 1 -0.03 0.03 -0.00 0.03 0.02 -0.08 -0.02 -0.09 -0.03 43 1 -0.02 0.02 -0.01 -0.01 0.05 -0.14 0.05 0.07 0.00 44 1 -0.03 -0.11 0.07 0.05 0.29 0.06 -0.09 -0.10 0.33 45 1 0.13 -0.13 -0.03 -0.15 0.01 -0.04 0.31 -0.14 0.09 46 1 -0.08 -0.06 -0.16 0.01 0.02 0.18 0.10 0.23 0.29 47 1 -0.07 -0.03 0.13 0.00 -0.04 -0.04 0.10 0.11 0.22 48 1 -0.26 -0.06 -0.03 0.13 -0.09 0.01 0.09 0.06 0.17 28 29 30 A A A Frequencies -- 387.0482 395.2591 404.4516 Red. masses -- 4.4285 2.6679 6.7110 Frc consts -- 0.3909 0.2456 0.6468 IR Inten -- 3.4782 3.0777 8.2633 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 0.00 0.00 -0.01 2 9 -0.04 -0.10 -0.03 0.04 0.04 0.02 0.10 -0.05 0.01 3 9 0.04 0.09 -0.00 -0.03 -0.02 -0.07 0.04 -0.11 0.23 4 8 -0.02 0.07 0.04 -0.03 0.08 0.01 0.00 -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 -0.02 7 7 0.05 0.02 0.02 0.04 0.01 0.03 0.02 -0.00 0.01 8 7 0.02 0.08 0.01 0.01 0.02 -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 -0.03 0.02 -0.01 -0.03 0.01 11 6 0.05 0.05 -0.03 0.04 0.05 -0.04 0.01 0.03 -0.02 12 6 0.01 -0.05 0.11 0.03 -0.07 0.14 0.04 -0.07 0.04 13 6 -0.04 0.01 -0.00 -0.06 0.03 0.01 0.07 -0.05 0.04 14 6 -0.03 -0.09 -0.08 -0.04 -0.02 -0.01 0.04 -0.01 0.01 15 6 -0.06 -0.12 -0.09 -0.01 -0.02 -0.02 -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 -0.00 -0.10 -0.03 0.00 -0.03 -0.02 -0.01 0.01 0.01 18 6 0.02 0.02 -0.00 0.01 0.01 -0.01 -0.01 0.00 0.02 19 6 0.02 0.02 -0.01 0.01 0.01 -0.01 -0.02 0.00 0.01 20 6 -0.01 0.02 0.03 -0.00 0.01 0.01 0.02 -0.01 -0.01 21 6 -0.01 -0.01 0.03 -0.00 -0.00 0.01 0.01 0.01 -0.02 22 6 -0.00 -0.02 0.01 -0.00 -0.01 0.01 -0.01 -0.00 -0.01 23 6 0.01 0.01 -0.00 0.01 0.01 -0.00 -0.01 0.00 0.00 24 6 -0.02 0.00 -0.01 -0.01 0.00 -0.00 0.02 0.00 0.00 25 6 -0.03 -0.01 0.01 -0.01 -0.00 0.01 0.02 -0.02 -0.01 26 6 0.03 0.08 0.03 -0.03 -0.02 -0.01 0.03 -0.00 -0.03 27 6 -0.02 -0.04 -0.00 0.00 -0.03 0.02 -0.10 0.11 -0.17 28 6 -0.06 -0.14 -0.04 0.06 0.05 0.04 -0.12 0.14 -0.17 29 6 -0.08 -0.17 -0.06 0.09 0.09 0.06 -0.09 0.15 -0.24 30 6 0.10 0.16 0.04 -0.05 -0.12 -0.05 -0.07 0.05 -0.10 31 6 0.10 0.18 0.05 -0.06 -0.10 -0.05 0.03 -0.00 -0.08 32 1 -0.01 -0.05 0.04 -0.03 -0.07 0.06 -0.02 -0.06 0.02 33 1 0.09 0.09 -0.05 0.10 0.09 -0.06 0.04 0.06 -0.02 34 1 -0.04 0.05 0.03 -0.01 0.09 0.02 -0.28 -0.18 0.21 35 1 -0.06 -0.13 -0.09 -0.06 -0.04 -0.01 0.07 0.02 -0.00 36 1 -0.01 -0.19 -0.05 -0.00 -0.06 -0.03 -0.03 -0.00 -0.00 37 1 -0.01 -0.01 0.04 -0.00 -0.01 0.02 0.01 0.03 -0.04 38 1 0.00 -0.05 0.01 0.00 -0.02 0.01 -0.02 -0.00 -0.01 39 1 -0.03 -0.00 -0.02 -0.01 -0.00 -0.01 0.03 0.01 0.02 40 1 -0.06 -0.02 0.01 -0.03 -0.01 0.00 0.03 -0.03 -0.01 41 1 -0.02 -0.03 0.02 -0.03 -0.06 0.04 -0.00 0.10 -0.33 42 1 -0.13 -0.30 -0.10 0.16 0.18 0.09 -0.15 0.20 -0.23 43 1 0.13 0.21 0.05 -0.06 -0.16 -0.09 -0.15 0.03 0.02 44 1 -0.12 -0.09 0.40 -0.15 -0.14 0.57 -0.05 -0.14 0.18 45 1 0.33 -0.18 0.11 0.48 -0.28 0.13 0.22 -0.14 0.04 46 1 -0.08 -0.16 -0.13 -0.01 -0.01 -0.00 -0.01 -0.02 -0.04 47 1 -0.08 -0.09 -0.07 -0.01 -0.02 -0.05 -0.01 0.02 0.01 48 1 -0.09 -0.11 -0.09 0.02 -0.01 -0.02 -0.02 0.03 0.00 31 32 33 A A A Frequencies -- 407.9167 434.3247 463.8282 Red. masses -- 2.9209 5.4284 12.4991 Frc consts -- 0.2864 0.6033 1.5843 IR Inten -- 0.0361 2.2385 1.3741 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.01 -0.00 0.02 -0.07 0.00 -0.02 0.01 2 9 0.00 -0.00 -0.00 0.02 -0.01 0.02 -0.35 0.11 0.25 3 9 0.00 -0.00 0.00 -0.00 0.01 -0.03 0.40 -0.15 -0.20 4 8 0.00 0.00 0.01 -0.06 0.02 -0.04 -0.02 -0.02 0.14 5 7 -0.00 0.00 -0.00 0.00 0.01 0.00 -0.00 0.00 0.00 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 0.02 0.01 0.00 -0.00 -0.01 -0.00 8 7 0.00 0.01 0.00 0.01 0.06 0.24 -0.00 0.02 0.00 9 7 -0.00 0.00 -0.00 0.03 0.06 -0.05 0.01 0.03 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 -0.00 0.00 -0.02 0.01 0.03 0.02 -0.03 -0.02 13 6 -0.00 -0.00 -0.00 -0.08 -0.00 0.00 0.04 -0.01 -0.04 14 6 0.00 -0.01 -0.00 0.01 -0.12 0.07 0.02 0.02 -0.03 15 6 -0.00 -0.01 -0.01 -0.01 -0.03 -0.07 0.00 -0.00 -0.00 16 6 0.00 0.00 0.00 0.06 -0.06 0.10 0.01 0.03 -0.00 17 6 -0.00 -0.01 -0.00 -0.14 0.09 0.10 0.02 0.03 0.02 18 6 -0.00 -0.01 -0.00 -0.11 -0.02 0.15 -0.00 -0.02 -0.00 19 6 -0.01 -0.00 -0.00 -0.16 -0.08 0.06 -0.03 -0.06 -0.02 20 6 0.00 0.00 -0.00 0.04 -0.16 -0.11 -0.03 -0.06 0.00 21 6 -0.10 -0.18 -0.02 0.06 0.01 -0.14 -0.00 -0.01 0.01 22 6 0.10 0.18 0.02 0.00 0.09 -0.06 0.02 0.03 0.01 23 6 -0.00 0.00 -0.00 -0.06 -0.04 0.00 -0.01 -0.02 -0.00 24 6 -0.10 -0.18 -0.02 0.12 0.03 0.02 0.02 0.04 0.00 25 6 0.10 0.19 0.02 0.15 -0.05 -0.09 -0.01 -0.01 0.00 26 6 0.00 -0.00 -0.00 -0.04 -0.01 -0.01 -0.07 0.07 -0.08 27 6 -0.00 0.00 -0.00 0.01 0.02 0.02 -0.04 0.08 -0.19 28 6 -0.00 0.00 -0.00 0.01 -0.01 0.01 0.25 -0.05 -0.25 29 6 -0.00 0.00 -0.00 0.01 -0.03 -0.01 0.05 -0.03 0.01 30 6 -0.00 0.00 -0.00 0.02 0.03 -0.02 -0.00 -0.04 0.11 31 6 0.00 0.00 -0.00 -0.00 0.01 -0.03 -0.26 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 0.00 -0.00 0.02 0.02 0.00 -0.01 0.01 0.01 34 1 -0.01 -0.00 0.00 0.11 0.22 0.09 -0.24 -0.12 0.06 35 1 0.00 -0.01 -0.00 -0.05 -0.17 0.13 0.02 0.02 -0.03 36 1 0.00 0.02 0.01 -0.28 0.10 0.02 0.02 0.03 0.02 37 1 -0.22 -0.41 -0.05 0.08 0.13 -0.23 0.02 0.03 0.02 38 1 0.21 0.39 0.05 -0.00 0.23 -0.05 0.06 0.08 0.02 39 1 -0.22 -0.40 -0.05 0.21 0.10 0.14 0.05 0.09 0.01 40 1 0.21 0.39 0.05 0.26 0.00 -0.07 0.01 0.03 0.01 41 1 0.00 0.00 -0.00 0.02 0.05 0.06 -0.14 0.07 -0.01 42 1 -0.00 0.00 -0.00 0.02 -0.07 -0.02 -0.23 0.11 0.01 43 1 -0.00 0.00 0.00 0.06 0.06 -0.04 0.10 -0.04 -0.09 44 1 -0.00 -0.01 0.01 -0.03 0.03 0.09 -0.00 -0.04 0.04 45 1 0.01 -0.01 0.00 0.03 -0.01 0.03 0.06 -0.09 -0.04 46 1 -0.00 -0.01 -0.01 -0.05 -0.11 -0.17 -0.00 -0.01 -0.01 47 1 -0.00 -0.00 -0.01 -0.06 -0.01 -0.20 -0.00 0.01 0.02 48 1 -0.00 -0.00 -0.01 0.03 0.14 -0.02 -0.01 -0.02 -0.01 34 35 36 A A A Frequencies -- 470.1085 482.4675 534.9063 Red. masses -- 5.5791 3.2901 5.6232 Frc consts -- 0.7265 0.4512 0.9480 IR Inten -- 0.7344 5.1501 12.1099 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 0.05 -0.05 -0.00 0.01 0.00 0.11 -0.04 0.04 2 9 -0.02 0.01 0.04 -0.02 -0.04 -0.01 -0.00 0.02 -0.06 3 9 0.05 -0.01 -0.03 0.00 -0.01 -0.00 0.05 -0.03 0.01 4 8 -0.01 -0.00 -0.02 -0.01 -0.03 -0.03 -0.03 0.00 -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 -0.11 0.07 -0.01 -0.01 0.03 0.02 0.00 0.02 9 7 -0.05 -0.10 -0.04 -0.01 -0.01 -0.01 0.16 -0.10 0.14 10 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.00 0.01 0.00 11 6 0.00 0.00 0.00 0.00 -0.02 -0.01 0.01 -0.01 -0.01 12 6 -0.00 0.01 0.01 -0.03 0.05 0.02 -0.04 0.04 0.06 13 6 -0.02 -0.01 0.02 0.02 0.04 0.03 -0.04 -0.00 0.06 14 6 0.01 -0.02 0.09 0.03 -0.02 -0.02 -0.06 -0.02 0.04 15 6 0.01 0.04 0.03 -0.02 -0.04 -0.01 -0.00 0.00 0.01 16 6 0.00 -0.09 0.04 0.01 -0.02 0.00 -0.00 -0.07 -0.00 17 6 -0.11 -0.10 -0.01 -0.03 -0.01 0.02 -0.05 -0.01 0.04 18 6 -0.03 0.04 0.09 -0.02 0.00 0.03 -0.07 0.05 -0.04 19 6 0.09 0.29 0.08 -0.00 0.04 0.01 0.12 -0.09 0.15 20 6 0.19 0.24 -0.00 0.03 0.02 -0.00 -0.13 0.08 -0.12 21 6 0.05 0.03 -0.06 0.01 0.00 -0.01 -0.07 0.05 -0.16 22 6 -0.09 -0.15 -0.05 -0.01 -0.02 -0.01 -0.04 0.04 -0.16 23 6 0.03 0.07 0.01 -0.00 0.01 -0.00 0.05 -0.03 0.04 24 6 -0.04 -0.19 -0.02 0.01 -0.02 -0.00 -0.12 0.07 -0.03 25 6 0.09 0.01 -0.04 0.02 -0.00 -0.01 -0.13 0.08 -0.06 26 6 -0.05 -0.03 -0.02 0.11 0.19 0.07 0.04 -0.04 0.07 27 6 0.01 0.05 -0.01 -0.08 -0.14 -0.06 0.00 0.02 -0.07 28 6 0.02 -0.01 -0.03 0.04 0.07 0.02 -0.01 0.03 -0.08 29 6 0.00 -0.03 -0.02 0.05 0.09 0.03 -0.05 0.04 -0.04 30 6 0.03 0.03 0.01 -0.08 -0.15 -0.05 0.02 -0.05 0.11 31 6 -0.04 -0.02 -0.01 0.10 0.18 0.07 0.05 -0.06 0.09 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 0.03 -0.02 -0.03 34 1 0.06 0.05 0.02 -0.02 -0.08 -0.06 0.31 0.39 0.17 35 1 -0.01 -0.03 0.14 0.02 -0.04 -0.02 -0.08 -0.04 0.07 36 1 -0.18 -0.07 -0.04 -0.05 -0.01 0.01 -0.06 -0.05 0.02 37 1 -0.06 -0.12 -0.12 0.00 -0.01 -0.03 -0.05 0.04 -0.10 38 1 -0.25 -0.38 -0.08 -0.03 -0.04 -0.01 -0.17 0.12 -0.17 39 1 -0.15 -0.44 -0.01 -0.00 -0.05 0.01 -0.17 0.11 -0.16 40 1 0.03 -0.16 -0.05 0.02 -0.02 -0.01 -0.09 0.04 -0.05 41 1 0.03 0.11 0.03 -0.26 -0.46 -0.17 0.06 0.03 -0.16 42 1 -0.02 -0.02 -0.02 0.01 0.04 0.01 -0.17 0.13 -0.03 43 1 0.08 0.11 0.01 -0.29 -0.52 -0.17 -0.04 -0.05 0.22 44 1 -0.00 0.01 0.00 0.02 0.06 -0.10 -0.02 0.05 0.02 45 1 -0.01 0.02 0.01 -0.12 0.14 0.03 -0.05 0.11 0.08 46 1 0.01 0.03 0.01 -0.04 -0.08 -0.05 0.02 0.05 0.04 47 1 0.01 0.03 -0.02 -0.03 -0.01 0.04 0.01 -0.04 -0.04 48 1 0.03 0.11 0.05 -0.07 -0.06 -0.02 0.03 0.03 0.02 37 38 39 A A A Frequencies -- 540.0206 567.5243 570.6799 Red. masses -- 4.7788 4.4433 2.9704 Frc consts -- 0.8211 0.8432 0.5700 IR Inten -- 17.4272 16.4895 2.7151 Atom AN X Y Z X Y Z X Y Z 1 16 -0.06 0.05 -0.04 0.04 -0.04 0.00 0.02 0.00 -0.01 2 9 0.00 0.04 -0.10 -0.01 0.02 -0.05 -0.02 -0.00 -0.03 3 9 0.07 -0.04 0.03 -0.00 -0.02 0.04 -0.02 -0.03 0.01 4 8 -0.04 0.03 -0.12 -0.04 0.04 0.01 -0.01 0.05 0.04 5 7 0.00 -0.00 -0.01 0.00 -0.00 0.01 -0.00 -0.00 0.01 6 7 0.01 -0.01 -0.02 0.00 0.01 0.02 0.00 0.04 0.04 7 7 -0.00 0.01 0.01 0.00 -0.01 -0.01 0.02 -0.01 -0.02 8 7 0.02 0.02 -0.02 -0.04 0.01 0.02 -0.01 -0.01 -0.01 9 7 -0.09 0.07 -0.07 -0.07 -0.08 -0.01 0.02 0.03 -0.01 10 6 -0.00 0.01 0.01 0.01 -0.00 -0.00 0.03 -0.00 -0.01 11 6 0.02 -0.01 -0.02 -0.01 0.01 0.02 -0.01 0.03 0.04 12 6 -0.05 0.07 0.09 0.02 -0.05 -0.06 0.04 -0.11 -0.12 13 6 -0.05 0.01 0.07 -0.01 0.01 -0.10 -0.03 -0.06 -0.10 14 6 -0.09 -0.01 0.02 -0.03 0.04 -0.08 -0.09 0.02 0.01 15 6 -0.01 -0.00 0.01 -0.00 -0.02 -0.03 0.01 0.05 0.03 16 6 -0.04 -0.06 -0.01 0.02 0.12 0.00 -0.02 -0.02 -0.00 17 6 0.04 -0.01 -0.05 -0.01 0.06 0.06 -0.01 -0.01 -0.01 18 6 0.06 -0.00 0.00 -0.06 -0.10 0.00 0.00 0.01 0.00 19 6 -0.08 0.01 -0.10 0.15 0.26 -0.00 -0.08 -0.06 0.03 20 6 0.07 -0.05 0.07 -0.05 -0.13 -0.01 0.02 0.04 0.02 21 6 0.03 -0.04 0.09 0.06 0.07 0.02 -0.01 -0.02 0.01 22 6 0.03 -0.01 0.09 -0.03 -0.05 0.02 0.02 0.00 -0.01 23 6 -0.02 0.03 -0.02 -0.11 -0.18 -0.02 0.04 0.06 -0.00 24 6 0.08 -0.03 0.02 -0.03 -0.05 0.01 0.03 0.00 -0.01 25 6 0.07 -0.06 0.04 0.06 0.08 0.01 -0.01 -0.02 0.00 26 6 0.08 -0.06 0.10 0.05 -0.03 -0.03 -0.02 -0.10 -0.06 27 6 0.02 0.03 -0.10 0.06 -0.03 -0.02 0.02 -0.05 -0.02 28 6 -0.03 0.02 -0.12 0.00 0.02 0.00 0.09 0.16 0.07 29 6 -0.08 0.06 -0.04 -0.05 0.01 0.05 -0.05 -0.04 0.02 30 6 0.03 -0.08 0.18 -0.03 -0.01 0.08 -0.02 0.01 0.03 31 6 0.07 -0.12 0.13 0.03 -0.01 0.05 0.06 0.11 0.05 32 1 -0.01 0.02 0.02 0.02 -0.00 -0.02 0.04 -0.01 -0.03 33 1 0.04 -0.03 -0.04 -0.02 0.02 0.03 -0.04 0.06 0.07 34 1 0.30 0.34 0.10 -0.03 0.19 0.09 0.14 0.44 0.26 35 1 -0.11 -0.02 0.04 -0.03 0.02 -0.10 -0.09 0.04 0.04 36 1 0.04 -0.04 -0.06 -0.04 0.14 0.07 -0.01 0.01 -0.01 37 1 0.01 -0.05 0.06 0.22 0.38 0.03 -0.06 -0.13 0.01 38 1 0.10 -0.05 0.10 0.11 0.20 0.05 -0.01 -0.10 -0.02 39 1 0.10 -0.05 0.10 0.11 0.19 0.06 -0.02 -0.09 -0.03 40 1 0.03 -0.05 0.03 0.22 0.37 0.05 -0.08 -0.11 -0.01 41 1 0.13 0.07 -0.23 0.06 -0.05 -0.06 -0.06 -0.20 -0.08 42 1 -0.26 0.22 -0.01 -0.12 -0.00 0.04 -0.23 -0.34 -0.08 43 1 -0.05 -0.04 0.38 -0.07 -0.04 0.12 -0.14 -0.19 -0.03 44 1 -0.03 0.09 0.06 -0.02 -0.04 0.10 -0.01 -0.12 0.04 45 1 -0.05 0.12 0.11 0.11 -0.19 -0.09 0.12 -0.25 -0.15 46 1 0.03 0.06 0.07 0.01 0.01 0.02 0.07 0.15 0.12 47 1 0.02 -0.06 -0.04 0.01 -0.02 -0.02 0.06 -0.05 -0.06 48 1 0.04 -0.01 0.01 0.01 -0.08 -0.05 0.09 0.05 0.03 40 41 42 A A A Frequencies -- 573.1676 581.6350 591.2610 Red. masses -- 6.1878 4.4634 1.3699 Frc consts -- 1.1977 0.8896 0.2822 IR Inten -- 0.8831 4.4565 152.9817 Atom AN X Y Z X Y Z X Y Z 1 16 0.04 -0.03 0.02 -0.08 0.04 -0.01 -0.01 0.00 0.01 2 9 -0.00 0.02 -0.03 0.01 -0.03 0.04 -0.01 -0.00 0.03 3 9 0.01 0.00 0.03 -0.00 -0.00 -0.04 -0.01 0.02 0.00 4 8 -0.03 0.02 -0.01 0.05 -0.03 -0.00 -0.01 -0.07 0.02 5 7 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.01 0.00 6 7 -0.00 -0.01 -0.00 0.00 0.00 -0.01 -0.00 -0.01 -0.00 7 7 -0.01 -0.00 0.00 0.01 0.01 0.00 -0.01 -0.00 0.00 8 7 -0.04 -0.02 -0.00 0.11 0.04 -0.05 0.00 -0.00 -0.01 9 7 0.07 -0.01 -0.12 0.01 -0.06 -0.03 -0.01 0.00 -0.01 10 6 -0.01 -0.00 0.00 0.01 0.00 0.00 -0.00 -0.00 0.00 11 6 -0.00 -0.01 -0.00 0.01 0.01 -0.00 -0.00 -0.01 -0.01 12 6 0.01 0.01 -0.01 -0.03 0.01 0.04 0.02 -0.01 -0.01 13 6 0.03 0.06 -0.05 -0.03 -0.07 0.10 0.03 0.01 -0.00 14 6 0.02 0.05 -0.10 -0.03 -0.07 0.13 0.01 0.02 -0.03 15 6 -0.01 -0.03 -0.03 0.01 0.03 0.04 -0.01 -0.00 0.00 16 6 0.01 0.08 -0.03 -0.02 -0.12 0.01 0.00 -0.03 -0.03 17 6 -0.02 -0.00 0.03 0.09 0.00 -0.10 0.01 0.00 -0.00 18 6 -0.03 -0.01 0.02 0.08 0.03 -0.06 -0.00 -0.01 -0.01 19 6 -0.32 0.08 0.37 -0.02 0.16 0.15 -0.01 0.01 0.00 20 6 -0.04 0.04 0.10 -0.10 -0.09 0.03 0.00 -0.00 0.01 21 6 -0.04 0.01 0.07 -0.05 0.03 0.04 0.00 0.00 0.01 22 6 0.11 -0.03 -0.16 0.04 -0.00 -0.08 0.00 -0.00 0.00 23 6 0.09 0.00 -0.11 -0.03 -0.15 -0.07 -0.00 -0.00 -0.00 24 6 0.15 -0.06 -0.14 0.05 -0.02 -0.06 0.01 -0.01 -0.00 25 6 -0.03 -0.00 0.07 -0.03 0.04 0.06 0.00 0.00 0.01 26 6 0.07 0.04 -0.01 -0.10 -0.05 0.03 0.02 0.07 0.00 27 6 0.05 -0.01 -0.01 -0.08 0.02 0.01 -0.00 0.00 0.02 28 6 -0.05 -0.08 -0.03 0.06 0.09 0.02 -0.03 -0.07 -0.01 29 6 -0.02 0.03 0.05 0.04 -0.03 -0.08 0.03 0.01 0.01 30 6 -0.03 -0.01 0.05 0.05 0.01 -0.06 -0.02 0.00 -0.05 31 6 -0.02 -0.07 0.01 0.01 0.06 -0.01 -0.03 0.01 -0.03 32 1 -0.01 0.00 0.00 0.00 -0.00 0.00 -0.01 0.00 0.00 33 1 -0.01 -0.02 -0.00 0.02 0.01 -0.01 0.00 -0.02 -0.01 34 1 -0.18 -0.19 -0.14 0.16 0.02 0.04 0.33 0.75 0.49 35 1 0.02 0.04 -0.13 -0.02 -0.04 0.15 0.01 0.03 -0.02 36 1 -0.03 0.08 0.04 0.15 -0.17 -0.09 0.02 -0.00 0.00 37 1 -0.03 -0.11 0.22 0.11 0.26 0.15 0.00 -0.00 0.01 38 1 0.22 -0.17 -0.14 0.24 0.20 -0.04 0.01 -0.01 0.01 39 1 0.08 -0.07 -0.27 0.14 0.24 -0.12 0.01 -0.01 -0.00 40 1 -0.21 0.03 0.04 0.02 0.31 0.08 -0.01 0.00 0.00 41 1 0.11 0.07 0.00 -0.13 -0.06 -0.00 0.01 0.05 0.05 42 1 0.03 0.20 0.11 -0.03 -0.22 -0.14 0.13 0.10 0.04 43 1 0.01 0.09 0.12 0.01 -0.08 -0.12 0.03 0.05 -0.07 44 1 -0.01 0.02 0.06 0.01 -0.00 -0.09 0.02 -0.03 -0.05 45 1 0.05 -0.06 -0.02 -0.10 0.14 0.07 -0.02 0.02 -0.00 46 1 -0.02 -0.04 0.01 0.03 0.05 -0.00 -0.01 0.01 0.05 47 1 -0.01 0.02 0.07 0.02 -0.02 -0.07 -0.01 0.02 0.05 48 1 -0.04 -0.15 -0.06 0.05 0.17 0.08 -0.02 -0.07 -0.02 43 44 45 A A A Frequencies -- 622.7509 634.5182 648.6896 Red. masses -- 4.0902 5.7862 4.2033 Frc consts -- 0.9346 1.3726 1.0421 IR Inten -- 0.9465 2.5322 6.4995 Atom AN X Y Z X Y Z X Y Z 1 16 -0.09 -0.02 0.01 0.17 -0.06 -0.03 -0.02 0.01 0.03 2 9 0.01 -0.00 -0.00 0.00 -0.02 0.06 -0.01 0.01 -0.01 3 9 -0.00 -0.01 -0.01 -0.03 0.01 -0.04 -0.00 -0.03 0.01 4 8 -0.06 -0.03 -0.00 0.12 -0.05 -0.02 -0.05 -0.04 -0.00 5 7 -0.01 0.01 0.01 -0.03 0.04 0.03 -0.09 0.13 0.12 6 7 0.02 -0.01 -0.01 0.02 -0.03 -0.04 0.07 -0.11 -0.09 7 7 -0.00 0.01 0.01 -0.00 0.03 0.02 -0.06 0.07 0.07 8 7 0.07 -0.05 -0.01 -0.17 0.09 -0.03 -0.01 -0.03 0.00 9 7 0.02 -0.00 0.02 -0.04 0.03 -0.04 0.00 -0.00 -0.01 10 6 0.00 0.01 0.00 -0.00 0.01 0.01 -0.01 0.01 0.01 11 6 0.01 -0.02 -0.02 0.03 -0.03 -0.04 0.07 -0.12 -0.10 12 6 -0.04 0.04 0.06 -0.05 0.04 0.10 -0.03 0.09 0.07 13 6 -0.03 -0.00 0.02 0.01 -0.07 0.13 0.05 0.08 -0.03 14 6 0.11 -0.07 0.03 -0.12 0.04 -0.07 0.14 0.06 -0.07 15 6 0.01 -0.06 -0.08 -0.01 -0.02 -0.04 0.01 0.00 0.00 16 6 0.16 0.26 0.12 -0.16 0.15 -0.04 0.02 -0.08 -0.07 17 6 0.06 0.06 -0.03 -0.05 0.01 0.07 -0.01 -0.02 0.01 18 6 -0.02 -0.19 -0.09 -0.09 -0.08 -0.04 0.01 0.08 0.04 19 6 0.01 -0.04 -0.01 -0.05 0.03 -0.01 -0.02 0.01 0.03 20 6 0.01 0.06 0.01 0.02 0.00 0.01 0.01 -0.01 -0.02 21 6 -0.03 0.07 0.00 0.06 -0.01 0.05 0.04 -0.04 -0.01 22 6 -0.03 -0.02 -0.05 0.03 -0.04 0.06 0.02 0.00 0.04 23 6 0.04 0.06 -0.00 0.01 0.01 0.00 -0.02 -0.01 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 0.04 0.03 -0.00 0.03 -0.01 -0.00 -0.06 26 6 -0.04 -0.05 0.01 -0.11 -0.05 0.08 -0.01 -0.07 -0.07 27 6 -0.03 -0.01 -0.01 -0.13 0.03 0.01 0.03 -0.07 -0.02 28 6 0.04 0.07 0.01 0.05 0.11 0.02 0.09 0.14 0.06 29 6 -0.01 -0.02 -0.03 0.06 -0.05 -0.12 -0.07 -0.06 0.03 30 6 0.03 0.01 0.01 0.12 -0.00 -0.04 -0.02 0.09 0.02 31 6 0.01 -0.01 0.01 -0.01 -0.01 -0.01 -0.03 -0.04 -0.03 32 1 -0.00 0.01 0.01 -0.01 0.01 0.02 -0.01 0.01 0.01 33 1 0.04 -0.05 -0.05 0.10 -0.09 -0.12 0.23 -0.37 -0.33 34 1 0.11 0.25 0.16 0.30 0.08 0.07 -0.07 0.08 0.05 35 1 0.07 -0.13 -0.02 -0.01 0.13 -0.22 0.13 0.04 -0.06 36 1 0.23 0.42 0.15 -0.11 0.28 0.09 -0.05 -0.20 -0.05 37 1 -0.11 -0.09 0.01 0.03 -0.08 0.06 0.06 0.01 -0.02 38 1 -0.12 -0.20 -0.07 0.04 -0.12 0.05 0.03 0.07 0.05 39 1 -0.11 -0.18 -0.07 0.00 -0.09 0.03 0.00 0.08 0.02 40 1 -0.10 -0.09 0.02 0.00 -0.05 0.02 0.02 0.03 -0.05 41 1 -0.05 -0.05 -0.03 -0.17 -0.03 -0.01 -0.02 -0.17 -0.05 42 1 -0.09 -0.14 -0.07 0.00 -0.23 -0.18 -0.19 -0.30 -0.05 43 1 0.01 -0.02 0.02 0.12 -0.02 -0.07 -0.02 0.09 0.02 44 1 -0.04 0.05 0.09 -0.00 0.01 -0.13 -0.08 0.05 0.15 45 1 0.00 0.04 0.06 -0.18 0.24 0.14 0.01 -0.03 0.04 46 1 -0.07 -0.21 -0.26 0.05 0.10 0.07 -0.07 -0.11 0.00 47 1 -0.08 0.05 -0.12 0.05 -0.11 -0.05 -0.05 0.16 0.21 48 1 -0.05 0.13 -0.02 0.03 -0.09 -0.06 -0.09 -0.15 -0.04 46 47 48 A A A Frequencies -- 660.4360 667.0833 690.8114 Red. masses -- 6.7311 3.8845 3.5989 Frc consts -- 1.7298 1.0185 1.0119 IR Inten -- 5.0530 22.0140 26.6646 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 -0.00 3 9 0.01 -0.00 0.01 -0.01 -0.01 -0.01 0.01 -0.00 0.00 4 8 0.02 0.01 0.01 -0.04 -0.03 -0.02 0.01 -0.00 0.00 5 7 -0.06 0.08 0.08 0.11 -0.12 -0.12 -0.05 0.06 0.05 6 7 0.05 -0.05 -0.05 -0.08 0.04 0.06 0.11 -0.15 -0.14 7 7 -0.02 0.06 0.04 0.01 -0.11 -0.06 0.12 -0.16 -0.15 8 7 -0.03 0.04 0.04 -0.03 -0.00 0.01 0.00 0.01 0.00 9 7 -0.03 0.01 0.04 -0.01 0.01 0.00 0.00 -0.00 0.00 10 6 0.01 0.01 -0.00 -0.05 -0.02 0.01 -0.11 0.18 0.16 11 6 0.05 -0.06 -0.05 -0.10 0.09 0.07 -0.03 0.08 0.06 12 6 -0.03 -0.03 -0.02 0.07 0.12 0.07 -0.03 -0.02 0.01 13 6 0.01 -0.01 -0.03 0.03 0.09 0.04 0.00 -0.01 -0.01 14 6 -0.04 0.00 0.00 0.14 0.06 -0.08 -0.02 -0.01 0.01 15 6 -0.00 0.02 0.02 0.01 -0.02 -0.02 -0.00 0.00 0.00 16 6 -0.05 -0.06 -0.01 0.00 -0.05 -0.07 -0.01 0.00 0.01 17 6 -0.03 0.02 0.03 -0.03 -0.01 0.03 0.00 0.00 -0.00 18 6 -0.02 -0.01 0.01 -0.01 0.05 0.03 -0.00 -0.01 -0.01 19 6 0.14 -0.05 -0.20 0.03 -0.01 -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 0.15 -0.02 -0.06 0.02 -0.01 0.00 0.00 0.00 22 6 -0.10 0.08 -0.25 -0.02 0.02 -0.05 -0.00 -0.00 0.00 23 6 0.05 -0.01 -0.06 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 -0.08 0.30 0.02 -0.03 0.07 -0.00 0.00 -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 -0.04 -0.04 -0.02 0.02 -0.01 0.00 28 6 -0.01 -0.03 -0.00 0.07 0.13 0.04 -0.00 -0.01 0.00 29 6 -0.01 0.01 0.03 -0.03 -0.06 -0.03 -0.01 0.01 0.02 30 6 -0.04 0.01 -0.01 0.05 0.05 0.03 -0.03 0.02 -0.01 31 6 -0.00 0.02 -0.01 -0.03 -0.08 -0.02 0.00 0.01 -0.01 32 1 0.03 -0.01 -0.02 -0.09 0.04 0.06 -0.36 0.55 0.49 33 1 0.17 -0.22 -0.20 -0.29 0.31 0.31 -0.11 0.23 0.18 34 1 -0.04 -0.07 -0.04 0.02 0.11 0.06 0.00 -0.02 -0.01 35 1 -0.03 0.02 0.02 0.13 0.04 -0.10 -0.02 -0.00 0.01 36 1 -0.10 -0.03 -0.02 -0.09 -0.12 -0.03 0.01 0.02 0.01 37 1 -0.26 0.13 0.04 -0.05 0.04 0.01 -0.00 -0.00 0.00 38 1 -0.05 0.04 -0.25 0.01 0.05 -0.05 -0.00 -0.01 0.00 39 1 0.23 -0.14 0.00 0.08 -0.01 0.02 -0.01 -0.01 -0.00 40 1 0.03 -0.06 0.30 0.02 -0.01 0.07 -0.00 0.00 -0.00 41 1 0.04 0.00 0.01 -0.09 -0.13 -0.05 0.03 -0.00 0.01 42 1 0.02 0.04 0.04 -0.14 -0.23 -0.10 -0.00 0.01 0.02 43 1 -0.04 0.01 -0.02 0.07 0.08 0.05 -0.03 0.01 -0.02 44 1 -0.06 -0.07 -0.02 0.11 0.19 0.10 -0.03 -0.03 -0.01 45 1 -0.05 -0.07 -0.03 0.13 0.16 0.09 -0.07 -0.03 0.01 46 1 0.02 0.06 0.06 -0.08 -0.14 -0.03 0.01 0.03 0.01 47 1 0.02 -0.03 -0.01 -0.06 0.16 0.21 0.01 -0.02 -0.03 48 1 0.03 -0.00 0.01 -0.11 -0.18 -0.06 0.02 0.03 0.01 49 50 51 A A A Frequencies -- 701.1875 709.8423 733.6014 Red. masses -- 5.6469 5.8403 1.7919 Frc consts -- 1.6358 1.7338 0.5682 IR Inten -- 11.6532 22.1035 16.4795 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 -0.01 0.01 0.01 2 9 -0.02 -0.00 0.03 -0.04 0.00 0.05 -0.01 0.00 0.01 3 9 -0.07 0.04 0.02 -0.12 0.06 0.04 -0.01 0.00 0.01 4 8 -0.05 0.03 -0.00 -0.08 0.06 0.00 -0.01 0.01 0.00 5 7 -0.03 0.03 0.03 -0.03 0.05 0.05 -0.00 0.01 0.00 6 7 0.03 -0.02 -0.02 0.03 -0.03 -0.02 0.00 -0.00 -0.00 7 7 0.01 -0.00 -0.01 -0.00 -0.01 -0.01 -0.00 -0.00 -0.00 8 7 -0.08 -0.23 -0.06 0.09 0.11 0.06 0.02 0.04 0.02 9 7 -0.01 -0.01 0.00 0.01 0.00 0.01 -0.00 -0.01 -0.00 10 6 0.00 0.03 0.01 -0.01 0.02 0.01 -0.00 -0.00 0.00 11 6 0.01 -0.01 0.00 0.00 -0.02 -0.00 -0.00 -0.00 -0.00 12 6 -0.00 -0.05 -0.06 0.05 -0.05 -0.11 0.01 -0.00 -0.01 13 6 -0.02 -0.01 -0.05 0.02 0.04 -0.09 0.01 0.01 -0.01 14 6 0.05 0.00 -0.02 0.06 0.08 -0.08 -0.00 0.00 -0.01 15 6 0.01 -0.02 -0.03 0.01 0.03 0.02 -0.00 0.01 0.01 16 6 0.08 0.22 0.07 0.04 -0.20 -0.10 0.00 -0.05 -0.01 17 6 -0.03 -0.06 -0.00 0.01 0.06 0.02 -0.03 -0.10 -0.04 18 6 0.08 0.27 0.11 -0.05 -0.15 -0.02 -0.01 -0.03 -0.00 19 6 0.02 0.01 -0.02 -0.01 -0.02 0.00 0.02 0.03 0.00 20 6 0.03 0.06 0.01 -0.03 -0.06 -0.01 0.05 0.10 0.01 21 6 -0.07 -0.08 -0.03 0.03 0.07 0.01 -0.02 -0.05 -0.01 22 6 0.02 0.07 -0.02 -0.03 -0.05 -0.01 0.03 0.06 0.00 23 6 -0.05 -0.10 -0.01 0.05 0.09 0.01 -0.06 -0.11 -0.01 24 6 0.06 0.04 0.02 -0.04 -0.04 -0.02 0.03 0.06 0.01 25 6 -0.02 -0.10 0.00 0.03 0.07 -0.00 -0.03 -0.06 -0.01 26 6 -0.05 -0.02 0.05 -0.04 -0.02 0.05 0.01 0.02 0.00 27 6 -0.09 0.07 -0.00 -0.11 0.08 -0.02 -0.00 -0.00 -0.01 28 6 -0.04 -0.02 -0.03 -0.04 0.01 -0.02 0.00 0.01 0.00 29 6 0.11 0.00 -0.10 0.14 -0.02 -0.14 0.01 -0.01 -0.01 30 6 0.17 -0.13 0.04 0.26 -0.18 0.07 0.02 -0.01 0.01 31 6 0.03 0.01 0.08 0.03 -0.02 0.10 -0.01 -0.02 0.00 32 1 -0.02 0.06 0.04 -0.03 0.05 0.03 -0.00 0.00 0.00 33 1 0.03 -0.03 -0.02 0.02 -0.07 -0.04 -0.00 -0.01 -0.00 34 1 0.02 0.18 0.08 -0.23 -0.11 -0.11 -0.03 -0.03 -0.02 35 1 0.04 -0.02 -0.07 0.03 0.06 0.01 -0.01 0.01 0.02 36 1 -0.13 -0.38 -0.13 0.01 0.00 0.01 0.21 0.81 0.29 37 1 -0.01 0.03 -0.03 0.01 0.04 -0.01 -0.10 -0.19 -0.02 38 1 0.14 0.31 0.01 -0.12 -0.21 -0.03 0.06 0.14 0.01 39 1 0.18 0.27 0.06 -0.13 -0.21 -0.04 0.09 0.16 0.03 40 1 0.03 -0.00 0.01 0.01 0.04 -0.01 -0.07 -0.15 -0.02 41 1 -0.05 0.12 -0.01 -0.07 0.12 -0.05 -0.01 -0.03 -0.02 42 1 0.09 0.05 -0.09 0.10 0.02 -0.13 0.01 -0.01 -0.01 43 1 0.14 -0.17 0.04 0.23 -0.21 0.08 0.04 0.02 0.01 44 1 -0.04 -0.07 0.02 -0.01 -0.07 0.03 0.01 -0.00 -0.00 45 1 0.02 -0.13 -0.08 0.10 -0.24 -0.17 0.02 -0.02 -0.02 46 1 -0.02 -0.08 -0.10 -0.03 0.01 0.13 0.00 0.02 0.04 47 1 -0.03 0.04 -0.02 0.00 0.11 0.21 0.01 0.00 0.03 48 1 -0.03 0.04 -0.02 -0.04 -0.21 -0.05 0.00 -0.03 -0.00 52 53 54 A A A Frequencies -- 736.5256 757.9834 765.8763 Red. masses -- 3.8631 4.9218 6.1671 Frc consts -- 1.2347 1.6661 2.1313 IR Inten -- 8.8078 32.3591 39.9259 Atom AN X Y Z X Y Z X Y Z 1 16 -0.02 0.01 -0.01 -0.01 0.01 -0.03 0.00 0.00 -0.01 2 9 -0.02 0.03 0.03 -0.11 0.04 0.06 0.21 -0.07 -0.12 3 9 -0.03 0.01 0.02 -0.07 0.02 0.06 0.11 -0.03 -0.10 4 8 0.03 0.01 0.01 0.05 -0.02 0.00 -0.01 0.02 0.02 5 7 -0.02 -0.01 0.00 0.06 0.10 0.04 0.01 0.12 0.07 6 7 0.01 0.01 -0.01 -0.05 -0.07 0.01 -0.02 -0.07 -0.00 7 7 0.02 0.01 -0.00 -0.10 -0.06 0.01 -0.07 -0.05 0.00 8 7 0.04 -0.04 0.01 0.02 -0.03 0.01 -0.00 -0.00 0.00 9 7 0.01 -0.01 0.01 0.02 -0.01 0.02 0.01 -0.01 0.01 10 6 0.02 0.01 -0.00 -0.08 -0.06 0.02 -0.06 -0.04 0.02 11 6 0.02 0.01 0.01 -0.07 -0.02 -0.05 -0.05 -0.02 -0.04 12 6 -0.02 -0.09 -0.04 0.28 0.21 0.01 0.29 0.02 -0.14 13 6 0.01 -0.00 -0.02 0.06 0.07 0.00 0.03 0.05 -0.01 14 6 -0.13 -0.01 -0.00 -0.18 -0.03 0.06 -0.05 -0.01 0.03 15 6 -0.03 -0.01 -0.01 -0.04 -0.09 -0.06 -0.01 -0.05 -0.04 16 6 0.04 0.02 0.05 -0.01 0.03 0.07 -0.02 0.01 0.02 17 6 0.01 0.01 0.00 0.02 -0.01 0.00 0.02 -0.00 0.00 18 6 0.02 0.01 0.03 0.03 -0.00 0.02 0.01 -0.01 0.00 19 6 0.01 -0.01 0.01 0.01 -0.01 0.01 0.01 -0.00 0.01 20 6 0.00 -0.02 0.01 0.01 -0.02 0.01 0.01 -0.00 0.01 21 6 -0.01 0.01 -0.00 -0.03 0.01 0.01 -0.02 0.01 0.01 22 6 -0.02 -0.00 -0.01 -0.03 0.01 0.00 -0.01 0.01 0.01 23 6 0.00 0.02 -0.00 -0.00 0.02 -0.01 -0.01 0.00 -0.01 24 6 -0.01 -0.00 -0.02 -0.00 -0.00 -0.03 0.00 0.00 -0.02 25 6 0.01 0.01 -0.02 0.00 0.01 -0.03 0.00 -0.00 -0.02 26 6 0.16 0.25 0.08 0.07 -0.08 -0.06 -0.15 0.12 0.09 27 6 -0.02 -0.07 -0.03 0.13 -0.06 -0.03 -0.26 0.12 0.05 28 6 0.06 0.12 0.04 -0.02 -0.00 -0.01 0.03 -0.01 0.01 29 6 -0.03 -0.10 -0.06 0.05 0.01 -0.06 -0.07 -0.02 0.12 30 6 0.07 0.05 0.02 0.04 -0.01 -0.05 -0.04 -0.00 0.10 31 6 -0.12 -0.22 -0.07 0.01 0.03 0.00 -0.02 -0.03 0.01 32 1 0.02 -0.00 -0.00 -0.09 -0.01 0.00 -0.07 0.01 0.01 33 1 0.04 0.01 -0.01 -0.13 -0.14 -0.05 -0.04 -0.17 -0.10 34 1 -0.01 -0.05 -0.03 -0.00 -0.04 -0.01 -0.09 0.05 0.03 35 1 -0.15 0.00 0.07 -0.21 -0.04 0.10 -0.08 -0.04 0.03 36 1 -0.01 -0.13 -0.04 0.03 -0.02 0.00 0.01 -0.02 -0.00 37 1 -0.00 0.05 -0.02 -0.02 0.05 -0.02 -0.03 0.01 -0.01 38 1 -0.02 -0.00 -0.01 -0.01 0.00 0.01 -0.00 0.00 0.01 39 1 -0.01 -0.02 -0.01 0.00 -0.01 -0.02 0.01 0.00 -0.01 40 1 0.00 0.04 -0.02 -0.02 0.04 -0.03 -0.02 0.01 -0.03 41 1 -0.22 -0.46 -0.19 0.24 0.02 -0.11 -0.44 0.04 0.25 42 1 0.02 -0.05 -0.04 0.10 -0.07 -0.08 -0.18 0.07 0.14 43 1 0.27 0.40 0.12 0.02 -0.08 -0.12 -0.04 0.05 0.19 44 1 -0.01 -0.11 -0.13 0.26 0.23 0.11 0.25 -0.01 -0.11 45 1 -0.10 -0.04 -0.04 0.33 0.16 0.00 0.23 -0.01 -0.16 46 1 0.07 0.14 0.09 0.07 0.07 0.01 0.00 -0.04 -0.03 47 1 0.05 -0.18 -0.13 0.04 -0.29 -0.26 -0.00 -0.08 -0.07 48 1 0.09 0.00 -0.00 0.10 0.00 -0.03 0.00 -0.03 -0.03 55 56 57 A A A Frequencies -- 769.6152 778.6952 785.3076 Red. masses -- 2.4709 5.2666 3.6008 Frc consts -- 0.8623 1.8816 1.3084 IR Inten -- 37.0949 3.4723 9.1494 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 0.02 0.03 -0.02 0.04 -0.06 -0.00 0.05 2 9 0.01 -0.00 -0.00 -0.02 0.01 0.01 0.02 -0.01 -0.01 3 9 0.00 -0.00 -0.00 -0.02 0.00 0.01 0.02 -0.01 -0.02 4 8 0.00 -0.00 0.00 -0.05 0.02 -0.00 0.10 -0.03 0.03 5 7 0.00 0.00 0.00 0.00 0.04 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 0.00 0.00 8 7 0.01 -0.04 -0.02 0.03 0.03 -0.05 0.16 -0.07 0.02 9 7 -0.01 0.02 -0.02 -0.11 0.07 -0.10 -0.03 0.01 -0.02 10 6 -0.00 -0.00 0.00 -0.02 -0.01 0.00 0.00 0.00 -0.00 11 6 -0.00 0.00 -0.00 -0.01 -0.01 -0.01 0.00 0.00 -0.00 12 6 0.01 0.00 0.00 0.08 0.01 -0.05 -0.03 0.02 0.06 13 6 0.00 -0.00 0.00 0.00 0.02 -0.01 -0.00 -0.02 0.01 14 6 -0.01 0.00 -0.01 0.04 -0.09 0.12 -0.16 0.12 -0.14 15 6 -0.00 0.00 0.00 0.01 -0.01 0.04 -0.04 -0.02 -0.07 16 6 0.03 0.01 -0.00 -0.01 -0.02 0.02 0.21 -0.00 -0.04 17 6 -0.07 -0.13 -0.07 -0.06 0.09 -0.04 -0.08 0.05 0.01 18 6 0.02 0.16 0.04 -0.09 0.02 -0.13 -0.06 0.00 0.04 19 6 -0.03 -0.03 -0.02 -0.08 0.07 -0.07 -0.01 0.02 -0.02 20 6 -0.09 -0.13 -0.04 -0.10 0.11 -0.10 -0.01 0.05 -0.02 21 6 0.05 0.03 -0.02 0.20 -0.09 -0.11 0.05 -0.03 -0.05 22 6 -0.01 -0.08 -0.03 0.17 -0.05 -0.09 0.04 0.01 -0.04 23 6 0.08 0.12 0.03 0.05 -0.08 0.06 -0.00 -0.04 0.02 24 6 -0.04 -0.07 0.03 -0.05 0.03 0.19 -0.01 0.02 0.05 25 6 0.02 0.03 0.05 -0.07 -0.00 0.22 -0.01 -0.01 0.05 26 6 -0.01 -0.00 0.00 0.05 0.05 0.01 -0.06 -0.05 0.00 27 6 -0.01 0.00 0.00 0.02 -0.01 -0.01 -0.04 0.02 0.02 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 -0.02 -0.00 0.02 0.02 30 6 -0.00 0.00 0.00 0.01 -0.01 0.00 -0.02 0.02 -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 -0.02 -0.06 -0.03 0.00 0.03 0.01 34 1 0.01 0.01 0.01 -0.05 0.01 -0.01 0.09 -0.17 -0.04 35 1 -0.01 0.01 0.01 -0.01 -0.17 0.09 -0.14 0.23 0.08 36 1 0.18 0.71 0.25 -0.10 -0.24 -0.13 -0.12 -0.16 -0.05 37 1 0.21 0.27 0.05 0.21 -0.28 0.10 0.02 -0.12 -0.02 38 1 -0.03 -0.04 -0.04 0.04 -0.03 -0.12 -0.02 0.01 -0.05 39 1 -0.02 -0.02 0.02 -0.11 0.04 0.06 -0.03 -0.01 0.03 40 1 0.22 0.30 0.09 0.12 -0.23 0.25 0.02 -0.14 0.05 41 1 -0.01 0.01 0.01 -0.01 -0.11 -0.06 0.00 0.12 0.09 42 1 -0.01 -0.00 0.00 0.03 0.04 0.00 -0.04 -0.06 -0.00 43 1 -0.01 -0.00 0.00 0.07 0.08 0.03 -0.08 -0.09 -0.04 44 1 0.01 -0.00 -0.00 0.06 -0.00 0.00 -0.00 0.03 -0.01 45 1 0.00 0.01 0.00 0.11 -0.04 -0.06 -0.07 0.09 0.08 46 1 0.01 0.02 0.02 -0.03 -0.12 -0.19 0.11 0.29 0.36 47 1 0.01 -0.01 0.00 -0.05 0.04 -0.09 0.12 -0.24 -0.01 48 1 0.01 -0.02 -0.01 -0.04 0.27 0.12 0.15 -0.41 -0.18 58 59 60 A A A Frequencies -- 832.6377 845.1924 850.8512 Red. masses -- 1.5135 1.9762 2.0715 Frc consts -- 0.6182 0.8317 0.8836 IR Inten -- 46.3138 20.3887 6.1227 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.01 -0.02 0.03 -0.06 -0.02 0.03 -0.07 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 -0.00 0.00 0.00 4 8 0.01 -0.00 0.00 0.01 -0.01 0.00 0.01 -0.01 0.00 5 7 0.00 0.00 0.00 -0.00 -0.01 -0.00 -0.00 -0.01 -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 0.02 -0.02 -0.00 0.02 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 -0.01 12 6 0.00 0.02 0.01 -0.02 0.01 0.00 -0.02 0.01 0.01 13 6 -0.01 -0.01 -0.00 0.01 0.01 -0.01 0.01 0.01 -0.02 14 6 0.00 0.01 -0.01 -0.00 0.02 -0.02 -0.00 0.02 -0.02 15 6 0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 -0.01 16 6 0.01 0.00 -0.01 -0.02 -0.00 0.02 -0.03 -0.00 0.02 17 6 -0.01 0.00 -0.01 0.08 -0.07 0.14 0.09 -0.08 0.15 18 6 -0.00 0.00 0.00 0.03 -0.05 0.01 0.05 -0.02 0.03 19 6 0.00 -0.00 0.00 -0.02 -0.01 -0.01 -0.01 0.01 -0.00 20 6 0.00 -0.00 0.00 0.02 0.05 0.00 -0.00 -0.02 -0.00 21 6 -0.00 0.00 0.00 -0.02 -0.10 -0.05 0.06 0.05 -0.03 22 6 -0.00 0.00 0.00 -0.02 -0.08 -0.06 0.05 0.06 -0.06 23 6 -0.00 -0.00 -0.00 0.03 0.03 0.01 0.01 -0.01 0.01 24 6 0.00 -0.00 -0.00 -0.03 0.05 0.04 -0.09 -0.03 0.03 25 6 0.00 -0.00 -0.00 -0.02 0.04 0.05 -0.07 -0.03 0.04 26 6 -0.02 -0.04 -0.01 -0.01 -0.00 -0.01 -0.01 -0.00 -0.01 27 6 0.01 0.02 0.01 -0.01 0.00 -0.00 -0.01 0.01 -0.01 28 6 0.03 0.06 0.02 0.00 0.00 0.00 0.00 0.00 -0.00 29 6 -0.05 -0.09 -0.03 -0.00 -0.01 0.00 0.00 -0.01 0.01 30 6 -0.06 -0.10 -0.04 0.00 -0.01 0.00 0.00 -0.01 0.01 31 6 0.05 0.09 0.03 0.00 0.01 0.00 -0.00 0.01 0.00 32 1 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.01 0.00 33 1 -0.01 -0.00 0.00 -0.01 0.02 0.02 -0.03 0.06 0.06 34 1 0.01 -0.00 0.00 -0.00 0.01 0.01 -0.01 0.02 0.02 35 1 0.01 0.02 -0.01 0.01 0.03 -0.02 0.01 0.04 -0.03 36 1 -0.02 0.01 -0.01 0.20 -0.08 0.22 0.21 -0.14 0.20 37 1 -0.01 -0.00 -0.00 0.34 0.50 0.06 -0.18 -0.42 -0.04 38 1 -0.00 -0.01 0.00 0.25 0.52 -0.00 -0.25 -0.38 -0.12 39 1 0.01 -0.01 0.00 -0.18 -0.16 -0.05 0.12 0.40 0.02 40 1 -0.00 -0.00 -0.01 -0.12 -0.20 0.03 0.17 0.37 0.10 41 1 -0.06 -0.11 -0.04 -0.01 0.01 0.01 -0.01 0.02 0.01 42 1 0.32 0.57 0.20 0.01 0.02 0.02 0.00 0.02 0.02 43 1 0.31 0.57 0.20 0.02 0.02 0.01 0.02 0.01 0.01 44 1 -0.00 0.03 0.03 -0.02 0.01 0.02 -0.03 0.01 0.03 45 1 0.02 0.01 0.01 -0.00 -0.01 0.00 -0.00 -0.01 0.00 46 1 0.00 0.01 0.02 0.00 0.01 0.02 0.00 0.01 0.02 47 1 0.00 0.00 0.01 0.01 -0.01 0.01 0.01 -0.01 0.01 48 1 0.00 -0.02 -0.01 0.00 -0.05 -0.03 0.00 -0.05 -0.03 61 62 63 A A A Frequencies -- 858.0179 868.1267 874.8308 Red. masses -- 1.4661 1.7452 4.0410 Frc consts -- 0.6359 0.7749 1.8222 IR Inten -- 22.5809 38.8283 16.8279 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 0.01 0.00 -0.01 0.02 -0.01 0.01 -0.01 2 9 0.01 -0.00 -0.00 -0.00 0.00 0.00 -0.06 0.02 0.04 3 9 -0.01 0.00 0.00 0.00 -0.00 -0.00 0.07 -0.02 -0.04 4 8 0.01 -0.01 0.01 0.00 0.00 0.00 -0.13 0.12 -0.04 5 7 -0.02 0.02 0.02 0.00 0.00 0.00 -0.02 0.05 0.05 6 7 0.00 0.00 0.01 -0.00 -0.00 0.00 -0.02 0.01 -0.02 7 7 -0.02 0.03 0.03 -0.00 -0.00 0.00 -0.01 0.01 0.01 8 7 -0.00 0.00 -0.00 0.01 0.01 0.00 0.02 -0.01 -0.01 9 7 0.00 -0.00 0.00 0.01 0.01 0.00 0.00 -0.00 0.00 10 6 0.01 -0.01 -0.01 -0.00 -0.00 -0.00 -0.00 -0.03 -0.01 11 6 0.08 -0.12 -0.11 0.00 -0.00 -0.00 0.03 -0.03 -0.06 12 6 -0.02 0.02 -0.00 0.00 -0.00 -0.00 0.16 -0.17 -0.03 13 6 0.01 0.01 -0.03 -0.00 -0.00 0.00 -0.04 -0.06 0.18 14 6 -0.01 -0.01 0.01 -0.00 -0.00 0.01 0.04 0.05 -0.04 15 6 -0.00 -0.00 0.01 -0.00 0.00 0.00 0.02 -0.00 -0.04 16 6 -0.00 -0.00 0.00 0.02 -0.01 -0.01 0.03 0.01 -0.02 17 6 -0.01 0.01 -0.02 -0.03 0.05 -0.02 0.00 -0.02 0.06 18 6 -0.00 0.00 -0.00 -0.04 -0.06 -0.04 -0.00 -0.00 0.01 19 6 0.00 0.00 0.00 -0.02 -0.04 -0.00 0.00 -0.00 -0.00 20 6 -0.00 -0.00 -0.00 0.06 0.12 0.01 0.00 -0.00 0.00 21 6 -0.00 -0.00 0.00 -0.03 -0.05 0.00 0.00 0.00 -0.00 22 6 -0.00 -0.00 0.01 -0.02 -0.04 0.02 0.00 0.00 -0.01 23 6 -0.00 -0.00 -0.00 0.04 0.08 0.01 -0.00 0.00 0.00 24 6 0.01 0.00 -0.00 -0.03 -0.09 -0.02 -0.01 -0.00 0.00 25 6 0.01 0.00 -0.00 -0.04 -0.09 -0.02 -0.00 -0.00 0.00 26 6 -0.00 0.01 -0.01 0.00 0.00 0.00 0.02 -0.06 0.14 27 6 -0.01 0.01 -0.01 0.00 -0.00 0.00 0.06 -0.08 0.11 28 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.04 0.01 0.03 29 6 0.00 -0.01 0.02 -0.00 0.00 -0.00 -0.03 0.06 -0.13 30 6 0.01 -0.01 0.01 -0.00 0.00 -0.00 -0.07 0.07 -0.09 31 6 -0.01 0.00 0.00 0.00 -0.00 -0.00 0.06 -0.02 -0.01 32 1 -0.04 0.07 0.06 -0.00 0.00 0.00 -0.08 0.07 0.10 33 1 -0.42 0.64 0.58 -0.00 0.00 0.00 -0.13 0.22 0.15 34 1 -0.02 0.01 0.01 -0.00 -0.00 -0.00 0.11 -0.06 -0.11 35 1 -0.01 -0.02 0.01 -0.01 -0.01 0.02 0.07 0.09 -0.07 36 1 -0.02 0.02 -0.03 -0.08 -0.03 -0.07 0.03 -0.04 0.07 37 1 0.00 0.02 0.00 0.12 0.23 0.03 -0.01 -0.02 -0.00 38 1 0.01 0.01 0.01 0.15 0.24 0.05 -0.02 -0.02 -0.01 39 1 -0.01 -0.03 -0.00 0.33 0.57 0.08 0.01 0.02 0.00 40 1 -0.01 -0.02 -0.01 0.28 0.51 0.05 0.01 0.02 0.00 41 1 -0.02 0.01 0.00 -0.00 -0.01 -0.00 0.14 -0.05 0.02 42 1 -0.01 -0.00 0.02 0.00 -0.00 -0.00 0.08 0.02 -0.14 43 1 0.02 -0.01 -0.00 -0.00 -0.00 -0.00 -0.15 0.08 0.06 44 1 -0.05 0.01 0.06 0.00 -0.00 -0.00 0.24 -0.25 -0.46 45 1 0.03 -0.03 -0.01 0.00 0.00 0.00 -0.18 0.16 0.03 46 1 0.01 0.01 -0.01 0.00 0.00 0.00 -0.05 -0.08 0.03 47 1 0.00 -0.02 -0.03 0.00 -0.01 -0.01 -0.01 0.12 0.17 48 1 0.01 0.04 0.02 0.00 0.01 0.00 -0.06 -0.21 -0.10 64 65 66 A A A Frequencies -- 894.6883 915.6567 921.1782 Red. masses -- 1.4068 1.6229 4.4390 Frc consts -- 0.6635 0.8017 2.2194 IR Inten -- 8.8531 23.8150 6.8109 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 -0.02 -0.00 0.01 4 8 0.00 -0.00 0.00 -0.02 0.00 -0.00 -0.01 -0.00 0.01 5 7 -0.00 0.00 0.00 -0.00 -0.01 0.00 0.00 0.00 0.00 6 7 -0.01 0.02 0.02 -0.01 0.01 -0.02 -0.00 0.00 -0.00 7 7 -0.02 0.02 0.02 0.01 0.01 -0.00 -0.00 -0.00 0.00 8 7 -0.00 0.00 0.00 -0.02 -0.00 0.03 0.15 0.03 -0.20 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 0.01 0.01 0.01 0.00 0.00 -0.00 0.00 -0.00 12 6 -0.01 0.00 0.01 0.00 -0.05 0.01 0.01 -0.01 0.01 13 6 0.00 0.00 -0.01 0.04 0.05 0.02 0.01 0.00 -0.00 14 6 -0.00 -0.00 0.00 -0.01 0.01 0.02 -0.01 -0.06 0.02 15 6 -0.00 0.00 0.00 -0.01 -0.02 -0.02 0.01 0.01 0.07 16 6 -0.00 -0.00 0.00 -0.02 -0.00 0.02 0.07 0.00 -0.06 17 6 0.00 0.00 -0.00 0.02 0.01 -0.06 -0.14 -0.07 0.30 18 6 0.00 0.00 -0.00 0.02 -0.01 0.01 -0.14 0.09 -0.11 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 0.01 -0.00 0.01 -0.06 0.03 -0.06 21 6 0.00 -0.00 -0.00 0.01 -0.00 -0.01 -0.04 0.01 0.07 22 6 0.00 -0.00 -0.00 0.00 -0.00 -0.02 -0.02 0.01 0.12 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 -0.02 0.01 0.01 0.11 -0.05 -0.05 25 6 0.00 0.00 0.00 -0.01 0.00 0.01 0.05 -0.02 -0.05 26 6 -0.00 0.00 -0.01 0.01 0.03 -0.01 0.01 0.03 -0.01 27 6 -0.00 0.00 -0.01 -0.07 -0.12 -0.06 -0.04 -0.05 -0.05 28 6 0.00 -0.00 -0.00 0.05 0.07 0.02 0.03 0.03 0.00 29 6 0.00 -0.00 0.01 -0.02 -0.05 0.01 -0.01 -0.03 0.02 30 6 0.00 -0.00 0.00 0.02 0.01 0.01 0.01 0.00 0.01 31 6 -0.00 0.00 0.00 -0.00 0.02 0.00 -0.01 0.01 -0.00 32 1 -0.43 0.65 0.58 -0.00 -0.02 0.01 -0.00 -0.01 -0.00 33 1 0.06 -0.09 -0.08 0.01 0.01 0.00 -0.00 0.00 -0.00 34 1 -0.00 0.00 0.00 -0.04 0.01 -0.00 -0.01 -0.03 -0.00 35 1 -0.00 -0.00 0.00 -0.02 0.00 0.03 -0.07 -0.16 -0.03 36 1 -0.00 0.00 -0.00 -0.02 0.03 -0.08 0.10 -0.16 0.44 37 1 0.00 0.00 0.00 0.01 0.00 -0.02 -0.04 -0.01 0.10 38 1 0.00 0.00 -0.00 -0.00 0.02 -0.02 0.03 -0.11 0.14 39 1 -0.00 -0.00 -0.00 -0.02 0.02 -0.01 0.13 -0.10 0.04 40 1 -0.00 -0.00 -0.00 -0.01 0.01 0.01 0.06 -0.03 -0.06 41 1 -0.00 0.00 -0.00 0.42 0.78 0.24 0.19 0.36 0.10 42 1 -0.00 -0.00 0.01 0.09 0.18 0.08 0.04 0.09 0.06 43 1 0.01 -0.00 -0.01 -0.01 -0.08 -0.05 0.00 -0.06 -0.05 44 1 -0.00 0.01 0.01 0.03 -0.07 -0.12 0.02 -0.01 -0.03 45 1 -0.00 -0.00 0.00 -0.11 0.02 0.02 -0.02 0.03 0.02 46 1 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.01 -0.06 -0.15 47 1 0.00 -0.00 -0.01 0.00 -0.04 -0.03 -0.05 0.05 -0.09 48 1 0.00 0.01 0.00 0.01 -0.03 -0.02 -0.02 0.30 0.15 67 68 69 A A A Frequencies -- 936.8283 956.2631 972.1906 Red. masses -- 2.8023 1.3797 5.7301 Frc consts -- 1.4491 0.7433 3.1909 IR Inten -- 25.9240 3.2536 14.2902 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 -0.01 -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 -0.01 5 7 0.01 -0.01 0.03 -0.00 -0.01 -0.00 0.03 -0.10 0.10 6 7 -0.06 0.03 -0.07 0.00 -0.00 0.00 -0.13 -0.12 0.04 7 7 0.02 0.02 0.00 0.00 0.00 -0.00 0.18 0.30 -0.20 8 7 0.00 -0.00 0.00 0.00 0.00 -0.00 0.02 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 -0.21 -0.03 -0.13 11 6 0.01 0.01 -0.02 0.00 -0.00 0.01 0.15 -0.03 0.14 12 6 0.08 -0.10 0.14 -0.02 -0.01 -0.02 -0.02 -0.02 -0.01 13 6 0.04 -0.03 0.04 0.02 0.04 0.00 0.08 0.12 0.00 14 6 0.01 0.01 0.01 -0.01 0.01 0.02 0.01 0.07 0.10 15 6 -0.01 -0.01 -0.01 -0.00 -0.02 -0.01 -0.02 -0.09 -0.06 16 6 -0.00 0.00 0.00 -0.01 -0.00 0.01 -0.03 -0.02 0.04 17 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.02 -0.00 0.01 18 6 -0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.01 0.02 -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 -0.02 0.01 -0.02 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 -0.01 -0.01 -0.12 0.00 0.00 0.01 -0.02 -0.04 0.00 27 6 0.02 0.10 -0.13 -0.02 -0.04 0.01 0.02 0.02 0.05 28 6 0.04 -0.03 -0.06 -0.01 -0.01 0.00 -0.02 -0.00 0.01 29 6 0.04 -0.04 0.16 0.05 0.10 0.02 -0.02 0.00 -0.05 30 6 0.02 -0.05 0.02 -0.06 -0.09 -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 -0.30 -0.24 0.06 33 1 0.00 0.03 0.00 0.00 -0.00 0.01 -0.17 -0.35 0.26 34 1 -0.03 0.02 -0.02 -0.02 0.00 0.00 -0.07 0.05 0.02 35 1 0.04 0.06 0.03 -0.02 -0.01 0.02 0.02 0.11 0.16 36 1 -0.00 0.00 -0.01 0.00 0.00 0.01 0.03 -0.00 0.04 37 1 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.01 0.01 0.02 38 1 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.03 0.02 39 1 0.00 0.00 0.00 0.00 -0.00 0.00 0.02 -0.03 0.00 40 1 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.02 0.00 -0.00 41 1 -0.11 -0.18 -0.26 0.09 0.17 0.09 -0.11 -0.18 0.01 42 1 -0.12 -0.17 0.11 -0.31 -0.55 -0.21 0.06 0.11 -0.01 43 1 0.24 0.10 -0.16 0.30 0.57 0.22 -0.10 -0.10 0.04 44 1 0.28 -0.09 -0.43 -0.04 -0.02 0.02 -0.02 0.01 0.06 45 1 -0.39 0.29 0.20 0.01 -0.05 -0.03 -0.03 -0.19 -0.07 46 1 0.01 0.02 0.02 0.00 -0.01 -0.02 0.02 -0.02 -0.02 47 1 0.01 -0.05 -0.02 -0.00 -0.02 -0.02 0.02 -0.17 -0.11 48 1 0.02 -0.03 -0.02 0.00 0.01 0.00 0.04 -0.10 -0.07 70 71 72 A A A Frequencies -- 976.1173 980.1743 995.8251 Red. masses -- 3.5384 1.3409 1.3586 Frc consts -- 1.9864 0.7590 0.7938 IR Inten -- 2.8236 0.1088 0.4335 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 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 4 8 -0.05 -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 0.06 0.06 -0.03 0.00 0.00 -0.00 -0.00 0.00 -0.00 7 7 -0.04 -0.10 0.07 -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 0.10 0.03 0.03 0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.04 -0.01 -0.01 -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 0.14 0.14 0.06 0.01 0.01 0.00 0.00 0.00 -0.00 14 6 0.05 0.14 0.18 0.00 0.01 0.01 -0.00 -0.00 -0.00 15 6 -0.05 -0.15 -0.13 -0.00 -0.01 -0.01 -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 -0.01 0.01 0.00 0.00 0.00 18 6 -0.02 0.03 -0.06 0.00 0.02 0.00 -0.00 -0.01 -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 -0.02 -0.00 0.01 0.01 0.00 21 6 -0.01 -0.01 0.01 0.05 0.09 0.01 0.03 0.05 0.00 22 6 0.00 0.01 0.05 -0.05 -0.09 -0.01 -0.03 -0.05 -0.01 23 6 -0.00 -0.00 -0.00 0.01 0.02 0.00 -0.00 -0.01 -0.00 24 6 0.04 -0.01 -0.01 -0.02 -0.04 -0.01 0.05 0.10 0.01 25 6 0.00 -0.01 -0.01 0.02 0.04 0.00 -0.05 -0.10 -0.01 26 6 -0.02 -0.04 -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 -0.01 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 29 6 -0.01 -0.02 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 30 6 0.00 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 0.12 0.10 -0.01 0.00 0.00 0.00 -0.00 -0.00 0.00 33 1 0.10 0.12 -0.06 0.00 0.00 -0.00 0.00 0.00 -0.00 34 1 -0.08 0.04 -0.00 -0.00 -0.00 -0.00 -0.01 0.01 0.00 35 1 0.14 0.32 0.33 0.01 0.01 0.01 -0.01 -0.01 -0.00 36 1 0.05 -0.01 0.06 -0.00 -0.01 0.00 -0.01 -0.01 -0.00 37 1 0.03 0.06 0.04 -0.29 -0.52 -0.05 -0.14 -0.25 -0.03 38 1 -0.02 -0.09 0.04 0.30 0.57 0.07 0.13 0.27 0.03 39 1 0.02 -0.07 -0.00 0.14 0.26 0.04 -0.29 -0.54 -0.07 40 1 0.04 0.03 -0.00 -0.14 -0.27 -0.03 0.29 0.57 0.07 41 1 -0.12 -0.20 -0.06 -0.01 -0.01 -0.00 -0.00 -0.00 0.01 42 1 0.07 0.09 0.03 0.00 0.00 0.00 -0.00 0.00 -0.00 43 1 -0.06 -0.09 -0.03 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 44 1 -0.19 -0.17 -0.01 -0.01 -0.01 0.00 0.01 0.00 -0.01 45 1 0.00 -0.15 -0.07 0.00 -0.01 -0.00 -0.01 0.00 0.00 46 1 0.06 0.02 0.05 0.00 -0.00 -0.00 0.00 -0.00 -0.00 47 1 0.07 -0.35 -0.18 0.00 -0.01 -0.01 -0.00 0.00 -0.00 48 1 0.11 -0.27 -0.17 0.00 -0.01 -0.01 -0.00 0.01 0.01 73 74 75 A A A Frequencies -- 1005.3532 1017.6974 1032.1697 Red. masses -- 2.8355 2.1305 3.1273 Frc consts -- 1.6885 1.3000 1.9630 IR Inten -- 16.2768 3.7597 17.8775 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 -0.02 -0.02 0.01 0.02 -0.00 0.00 0.00 4 8 0.05 -0.04 0.01 0.05 -0.04 0.00 0.03 -0.01 0.01 5 7 -0.00 -0.04 0.02 -0.02 0.01 -0.03 -0.00 -0.01 0.03 6 7 -0.06 0.10 -0.15 0.04 -0.04 0.08 -0.05 0.07 -0.12 7 7 0.01 -0.03 0.05 -0.00 0.01 -0.02 0.02 -0.01 0.03 8 7 0.01 -0.00 0.00 0.05 -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 -0.00 0.01 10 6 0.05 0.03 0.00 -0.01 -0.01 -0.00 0.03 0.03 -0.00 11 6 -0.01 -0.04 0.04 0.00 0.02 -0.02 -0.00 -0.07 0.08 12 6 0.01 -0.06 0.06 -0.02 -0.05 -0.08 0.02 0.03 -0.03 13 6 0.08 0.21 -0.06 -0.05 0.12 0.13 -0.08 -0.04 0.00 14 6 -0.09 -0.02 -0.04 -0.09 0.05 -0.00 0.00 0.02 0.01 15 6 0.03 0.00 0.06 0.09 0.00 -0.04 0.03 0.02 -0.04 16 6 0.01 -0.00 -0.02 -0.03 -0.00 0.05 -0.02 -0.01 0.05 17 6 -0.00 0.00 -0.01 -0.01 0.01 -0.00 0.01 0.00 -0.01 18 6 0.01 -0.01 0.03 0.01 -0.00 0.00 -0.00 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 0.01 -0.01 0.02 0.01 -0.00 0.01 -0.03 0.02 -0.02 21 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.11 -0.04 -0.12 22 6 0.01 0.00 -0.02 0.00 0.00 -0.01 -0.08 0.02 0.17 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 0.13 -0.05 -0.12 25 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.08 0.03 0.14 26 6 -0.05 -0.05 -0.03 -0.00 -0.03 0.00 0.01 0.02 0.01 27 6 0.03 0.00 0.09 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 -0.01 29 6 -0.02 0.03 -0.09 0.01 -0.03 0.07 0.00 -0.00 0.01 30 6 0.01 -0.01 0.03 -0.00 0.01 -0.02 0.00 -0.00 -0.00 31 6 0.01 0.00 0.01 0.00 0.01 -0.01 -0.00 -0.00 -0.00 32 1 0.00 -0.12 0.12 0.02 0.08 -0.07 -0.02 -0.12 0.12 33 1 0.02 -0.01 0.04 0.02 0.05 -0.02 -0.08 -0.15 0.11 34 1 -0.17 0.07 0.04 0.17 -0.08 -0.00 0.08 -0.04 0.00 35 1 -0.31 -0.36 -0.16 -0.28 -0.28 -0.18 -0.01 0.00 0.02 36 1 -0.05 0.03 -0.03 -0.05 0.02 -0.02 0.09 -0.03 0.02 37 1 0.01 0.02 -0.01 0.00 0.00 -0.01 0.03 0.03 -0.37 38 1 -0.01 -0.01 -0.03 -0.00 0.00 -0.01 -0.31 0.15 0.14 39 1 -0.00 0.03 0.01 -0.01 -0.01 0.00 0.06 0.02 -0.36 40 1 -0.02 -0.03 -0.00 0.01 0.02 0.00 -0.33 0.15 0.11 41 1 -0.16 -0.20 0.15 0.05 -0.04 -0.22 0.05 0.05 -0.02 42 1 -0.01 0.11 -0.07 0.01 -0.01 0.08 -0.02 -0.01 0.01 43 1 -0.12 -0.07 0.18 0.08 -0.01 -0.17 0.03 0.01 -0.03 44 1 0.14 -0.01 -0.20 -0.13 -0.16 0.00 0.05 0.13 0.10 45 1 -0.29 -0.04 0.03 0.07 -0.07 -0.07 0.09 -0.03 -0.04 46 1 -0.06 -0.18 -0.22 -0.16 -0.35 -0.14 -0.05 -0.07 0.06 47 1 -0.09 0.16 -0.04 -0.11 0.40 0.29 -0.00 0.14 0.18 48 1 -0.11 0.26 0.14 -0.24 -0.14 -0.08 -0.06 -0.20 -0.10 76 77 78 A A A Frequencies -- 1034.2182 1056.9138 1072.2416 Red. masses -- 3.2166 2.6276 2.5555 Frc consts -- 2.0271 1.7294 1.7311 IR Inten -- 54.6873 28.0624 66.5343 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 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 -0.00 0.00 0.00 3 9 0.01 -0.00 -0.01 0.01 -0.00 -0.00 0.00 -0.00 -0.00 4 8 -0.02 0.01 -0.01 -0.07 0.03 -0.02 0.01 -0.01 0.00 5 7 0.01 0.01 -0.04 -0.02 -0.01 -0.02 -0.01 -0.00 -0.00 6 7 0.08 -0.11 0.18 -0.01 0.03 -0.04 -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 0.02 0.00 0.01 -0.03 -0.16 0.00 0.13 9 7 0.01 -0.00 0.01 0.00 -0.00 0.00 -0.01 0.00 -0.00 10 6 -0.05 -0.04 0.01 0.02 0.02 -0.01 0.01 0.00 -0.00 11 6 0.00 0.12 -0.13 0.00 -0.07 0.08 0.00 -0.01 0.02 12 6 -0.03 -0.06 0.07 -0.02 0.04 -0.07 0.01 -0.02 -0.04 13 6 0.10 0.08 -0.02 0.13 0.01 0.10 -0.01 0.09 0.05 14 6 -0.02 -0.03 -0.03 -0.02 -0.03 -0.05 -0.01 -0.07 -0.02 15 6 -0.03 -0.01 0.06 -0.04 -0.02 0.08 -0.03 0.03 0.01 16 6 0.04 0.00 -0.05 0.04 0.02 -0.10 0.14 0.01 -0.09 17 6 0.02 -0.00 -0.01 -0.01 -0.00 0.02 0.07 -0.00 -0.05 18 6 0.00 -0.01 0.02 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 0.00 -0.00 0.00 0.05 -0.03 0.05 -0.07 0.05 -0.07 21 6 0.08 -0.03 -0.09 0.03 -0.01 -0.03 -0.03 0.01 0.03 22 6 -0.06 0.02 0.09 -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 0.07 -0.03 -0.08 -0.02 0.01 -0.01 0.04 -0.02 0.00 25 6 -0.06 0.02 0.11 -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 0.03 27 6 0.01 0.00 0.03 -0.06 0.06 -0.06 -0.00 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 0.00 -0.01 0.03 30 6 0.00 -0.00 0.01 -0.05 0.05 -0.06 -0.01 0.01 -0.02 31 6 0.00 0.01 0.01 0.04 -0.02 -0.00 0.01 -0.00 0.00 32 1 0.03 0.17 -0.17 -0.00 -0.03 0.05 -0.00 -0.01 0.01 33 1 0.13 0.25 -0.19 -0.07 -0.15 0.11 -0.01 -0.03 0.02 34 1 -0.13 0.05 -0.00 0.05 -0.03 -0.03 0.07 -0.07 -0.03 35 1 -0.05 -0.07 -0.02 0.04 0.02 -0.16 -0.15 -0.17 0.26 36 1 0.02 -0.00 -0.01 -0.23 0.09 -0.09 0.66 -0.28 0.23 37 1 0.02 0.03 -0.29 0.00 0.03 -0.13 0.01 -0.05 0.18 38 1 -0.24 0.11 0.07 -0.08 0.04 -0.04 0.06 -0.03 0.05 39 1 0.03 0.04 -0.26 -0.04 0.03 -0.07 0.07 -0.05 0.08 40 1 -0.27 0.11 0.08 -0.10 0.06 0.02 0.10 -0.06 -0.03 41 1 -0.09 -0.09 0.08 0.07 0.03 -0.33 0.05 -0.01 -0.16 42 1 0.00 0.04 -0.03 0.25 -0.16 0.08 0.06 -0.04 0.03 43 1 -0.05 -0.02 0.08 0.02 0.04 -0.19 0.02 0.01 -0.08 44 1 -0.03 -0.17 -0.18 -0.17 -0.10 0.10 -0.03 -0.06 -0.01 45 1 -0.20 0.05 0.08 0.24 -0.07 -0.08 0.03 -0.04 -0.04 46 1 0.05 0.08 -0.05 0.07 0.08 -0.12 0.02 0.13 0.13 47 1 -0.00 -0.14 -0.19 -0.01 -0.18 -0.27 0.03 -0.05 0.02 48 1 0.06 0.24 0.13 0.07 0.36 0.19 0.06 -0.03 -0.01 79 80 81 A A A Frequencies -- 1097.0228 1110.8441 1124.2160 Red. masses -- 3.1665 2.1493 1.9147 Frc consts -- 2.2452 1.5626 1.4258 IR Inten -- 40.9837 10.5889 3.0504 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 0.01 -0.02 0.01 0.01 -0.01 0.01 0.00 3 9 0.02 -0.00 -0.02 0.01 -0.00 -0.01 0.01 -0.00 -0.01 4 8 -0.05 0.03 -0.02 0.02 0.00 0.01 0.05 -0.03 0.01 5 7 0.01 -0.01 -0.01 0.02 -0.01 0.02 0.02 -0.01 0.04 6 7 -0.00 -0.01 0.01 -0.01 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 0.01 -0.01 0.00 0.03 -0.04 0.00 0.04 -0.05 12 6 -0.02 0.03 0.05 -0.00 0.00 0.04 0.01 -0.03 0.01 13 6 0.19 -0.00 -0.07 -0.05 -0.07 -0.09 -0.09 0.07 -0.05 14 6 -0.04 -0.16 -0.08 -0.02 0.18 0.01 0.05 -0.05 0.08 15 6 0.00 0.14 -0.03 0.05 -0.10 0.03 -0.01 0.02 -0.04 16 6 -0.11 0.01 0.18 -0.01 -0.04 0.02 0.04 0.02 -0.07 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 0.01 20 6 -0.04 0.03 -0.03 -0.04 0.02 -0.02 0.05 -0.03 0.02 21 6 -0.01 0.01 0.00 -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 -0.00 23 6 0.00 -0.00 0.01 -0.00 -0.00 0.01 0.01 -0.00 -0.02 24 6 0.02 -0.01 -0.00 0.02 -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 0.03 -0.05 0.04 0.03 -0.01 0.05 0.01 -0.01 0.04 27 6 -0.07 0.05 -0.02 -0.06 0.04 -0.04 -0.03 0.03 -0.04 28 6 -0.02 0.00 0.02 -0.01 0.00 0.02 -0.02 0.01 0.01 29 6 0.04 -0.03 0.01 0.03 -0.03 0.02 0.03 -0.02 0.02 30 6 -0.06 0.04 -0.02 -0.05 0.03 -0.01 -0.04 0.02 -0.01 31 6 0.05 -0.03 0.01 0.05 -0.03 0.00 0.03 -0.02 0.01 32 1 -0.00 0.01 -0.01 -0.01 -0.01 0.00 -0.01 -0.03 0.02 33 1 0.00 0.01 -0.01 0.05 0.08 -0.06 0.06 0.11 -0.07 34 1 -0.22 0.11 -0.00 -0.04 0.03 0.01 -0.09 0.03 0.02 35 1 0.04 -0.09 -0.18 -0.01 0.13 -0.19 -0.08 -0.11 0.40 36 1 0.10 -0.06 0.03 0.26 -0.08 0.09 -0.31 0.12 -0.09 37 1 0.01 -0.02 0.07 0.03 -0.03 0.09 -0.05 0.04 -0.14 38 1 0.03 -0.02 0.03 -0.02 0.01 0.01 0.07 -0.04 0.01 39 1 0.03 -0.02 0.03 0.05 -0.03 0.06 -0.08 0.06 -0.12 40 1 0.08 -0.04 -0.01 0.02 -0.01 -0.02 0.01 -0.02 0.04 41 1 -0.04 0.03 -0.10 0.03 0.08 -0.15 0.10 0.04 -0.26 42 1 0.44 -0.23 -0.00 0.43 -0.24 0.00 0.41 -0.23 0.00 43 1 -0.16 0.03 0.15 -0.16 0.03 0.19 -0.14 0.02 0.17 44 1 -0.04 -0.02 -0.02 0.11 0.14 0.01 0.14 0.15 0.00 45 1 -0.04 -0.02 0.03 -0.14 -0.06 0.00 -0.19 -0.14 -0.05 46 1 -0.06 0.12 0.29 -0.00 -0.26 -0.35 -0.01 0.08 0.17 47 1 0.06 0.14 0.29 -0.09 0.04 -0.18 0.04 -0.01 0.12 48 1 -0.04 -0.35 -0.17 -0.08 0.28 0.13 0.03 -0.19 -0.10 82 83 84 A A A Frequencies -- 1140.4998 1145.6457 1163.3507 Red. masses -- 1.4149 1.5338 2.0209 Frc consts -- 1.0843 1.1861 1.6114 IR Inten -- 12.7549 63.6962 32.6474 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 -0.01 0.00 0.00 3 9 -0.00 0.00 0.00 -0.04 0.01 0.02 -0.01 0.00 0.00 4 8 -0.01 0.01 -0.00 -0.02 0.01 0.00 0.01 -0.01 0.00 5 7 -0.00 0.00 -0.01 -0.03 0.02 -0.04 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 0.07 -0.09 8 7 -0.00 -0.01 0.04 -0.02 0.01 -0.01 0.01 -0.01 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 0.01 -0.01 0.11 -0.08 0.17 11 6 -0.00 -0.01 0.01 -0.00 -0.04 0.04 -0.08 0.03 -0.10 12 6 -0.00 0.01 0.00 0.00 0.01 -0.01 -0.04 -0.03 -0.01 13 6 0.01 -0.01 0.00 0.01 -0.03 0.06 -0.02 0.03 0.02 14 6 -0.01 0.02 -0.02 -0.02 0.00 0.03 0.02 -0.00 -0.02 15 6 0.00 -0.01 0.01 0.02 -0.00 -0.01 -0.02 -0.00 0.01 16 6 0.00 -0.01 0.01 0.03 0.01 -0.04 -0.02 -0.00 0.02 17 6 0.00 -0.00 0.00 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 0.01 0.00 -0.06 0.01 -0.01 0.01 -0.00 0.00 -0.00 21 6 -0.07 0.04 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 22 6 0.02 -0.02 0.08 -0.00 0.00 -0.01 0.00 -0.00 0.00 23 6 0.03 -0.01 -0.04 -0.00 0.00 -0.00 0.00 -0.00 0.00 24 6 -0.06 0.03 -0.02 -0.00 0.00 0.00 0.00 -0.00 -0.00 25 6 0.03 -0.03 0.07 -0.00 0.00 0.00 0.00 -0.00 -0.00 26 6 0.00 -0.00 -0.01 0.02 0.03 -0.11 0.00 -0.00 -0.01 27 6 -0.00 -0.00 0.00 -0.00 0.01 -0.03 -0.00 0.00 -0.01 28 6 0.00 -0.00 -0.00 0.06 -0.02 -0.04 0.02 -0.00 -0.01 29 6 -0.00 0.00 -0.00 0.05 -0.01 -0.04 0.00 -0.00 0.00 30 6 0.00 -0.00 0.00 -0.04 0.01 0.05 -0.00 0.00 0.00 31 6 -0.00 0.00 -0.00 0.01 -0.00 -0.01 0.02 -0.00 -0.01 32 1 0.00 0.01 -0.01 0.01 0.04 -0.03 -0.03 -0.48 0.52 33 1 -0.01 -0.02 0.01 -0.06 -0.09 0.06 -0.50 -0.35 0.03 34 1 0.03 -0.01 -0.00 0.14 -0.06 -0.01 0.03 -0.01 0.00 35 1 -0.00 0.02 -0.07 -0.06 -0.03 0.08 0.04 0.02 -0.06 36 1 -0.01 0.02 0.00 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 37 1 -0.19 0.13 -0.34 0.00 -0.00 -0.00 0.00 -0.00 0.01 38 1 0.39 -0.22 0.15 -0.02 0.01 -0.01 0.00 -0.00 0.00 39 1 -0.19 0.16 -0.43 0.00 -0.00 0.01 0.00 -0.00 0.00 40 1 0.46 -0.26 0.14 -0.03 0.02 -0.00 0.01 -0.00 -0.00 41 1 -0.03 -0.00 0.05 -0.25 0.01 0.40 -0.04 -0.00 0.05 42 1 -0.03 0.02 -0.00 0.34 -0.17 -0.06 -0.00 -0.00 0.00 43 1 0.00 -0.00 -0.00 -0.34 -0.00 0.56 -0.03 0.00 0.05 44 1 -0.02 -0.02 -0.00 -0.10 -0.15 -0.04 -0.06 -0.04 0.00 45 1 0.03 0.03 0.01 0.15 0.18 0.06 -0.05 -0.06 -0.03 46 1 0.00 -0.03 -0.05 -0.02 -0.05 -0.00 0.02 0.05 0.01 47 1 -0.01 0.00 -0.04 -0.01 0.05 0.05 0.01 -0.05 -0.04 48 1 -0.01 0.06 0.03 -0.03 -0.03 -0.02 0.03 0.03 0.02 85 86 87 A A A Frequencies -- 1171.2980 1187.4428 1200.3463 Red. masses -- 2.7056 2.3732 1.4463 Frc consts -- 2.1870 1.9716 1.2277 IR Inten -- 18.7482 136.4454 7.7779 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 -0.00 -0.01 -0.07 0.03 0.04 0.00 -0.00 -0.00 3 9 0.03 -0.01 -0.02 -0.04 0.01 0.02 -0.00 -0.00 0.00 4 8 -0.04 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 0.04 0.00 -0.00 0.01 6 7 0.02 -0.01 0.02 -0.01 0.01 -0.01 -0.00 0.00 -0.00 7 7 0.01 0.02 -0.02 -0.01 -0.01 0.00 -0.00 -0.00 -0.00 8 7 -0.06 0.03 -0.02 -0.02 0.01 -0.01 0.01 -0.00 0.00 9 7 0.00 -0.00 0.00 0.00 -0.00 0.00 0.03 -0.02 0.03 10 6 0.03 -0.01 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 0.05 0.06 -0.01 0.01 0.01 -0.00 -0.00 -0.00 13 6 0.15 -0.14 -0.11 0.03 -0.02 -0.03 0.00 0.00 0.01 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 0.02 0.00 -0.01 -0.00 0.00 0.00 16 6 0.08 0.01 -0.09 0.02 0.01 -0.02 -0.01 0.00 0.00 17 6 0.00 -0.00 0.01 -0.00 -0.00 0.00 -0.03 0.02 -0.02 18 6 -0.01 -0.00 0.02 -0.00 -0.00 0.00 -0.03 0.01 -0.02 19 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.02 -0.01 0.01 20 6 0.03 -0.02 0.02 0.01 -0.01 0.01 0.03 -0.02 0.03 21 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.02 -0.01 -0.05 22 6 -0.00 0.00 -0.01 -0.00 0.00 -0.00 0.03 -0.02 -0.02 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 0.01 0.03 25 6 -0.00 0.00 0.01 -0.00 0.00 0.00 -0.02 0.01 0.04 26 6 0.01 0.00 0.03 0.07 -0.05 0.05 -0.00 0.00 -0.00 27 6 -0.01 -0.01 0.03 -0.07 0.04 -0.01 0.00 -0.00 0.00 28 6 -0.05 0.02 0.04 0.10 -0.03 -0.06 -0.00 0.00 -0.00 29 6 -0.01 0.01 -0.01 -0.03 -0.01 0.06 0.00 0.00 -0.00 30 6 0.01 -0.00 -0.01 -0.01 0.03 -0.07 -0.00 -0.00 0.00 31 6 -0.05 0.01 0.03 0.20 -0.08 -0.09 -0.01 0.00 0.00 32 1 0.01 -0.08 0.10 -0.02 -0.01 -0.00 -0.00 -0.01 0.01 33 1 -0.17 -0.16 0.04 0.08 0.10 -0.06 0.01 0.02 -0.01 34 1 -0.16 0.07 -0.01 0.01 0.00 -0.00 0.01 -0.01 -0.00 35 1 -0.25 -0.07 0.38 -0.02 0.02 0.10 0.02 0.01 -0.03 36 1 0.01 -0.01 0.01 -0.00 -0.00 0.00 0.21 -0.09 0.10 37 1 -0.01 0.01 -0.04 -0.00 0.00 -0.01 -0.08 0.08 -0.38 38 1 0.01 -0.00 -0.01 0.01 -0.00 -0.00 0.53 -0.29 0.05 39 1 -0.02 0.01 -0.01 -0.00 -0.00 0.01 0.12 -0.13 0.49 40 1 -0.04 0.02 0.00 -0.02 0.01 0.00 -0.29 0.15 0.01 41 1 0.08 0.01 -0.10 -0.39 0.04 0.53 0.01 -0.00 -0.01 42 1 -0.06 0.03 -0.01 -0.49 0.24 0.08 0.01 -0.01 -0.00 43 1 0.15 0.01 -0.25 0.03 0.03 -0.12 -0.00 -0.00 0.01 44 1 -0.11 -0.12 -0.06 0.05 0.11 0.05 0.01 0.02 0.01 45 1 0.07 0.16 0.11 -0.08 -0.21 -0.07 -0.01 -0.03 -0.01 46 1 -0.13 -0.33 -0.07 -0.03 -0.06 0.01 0.00 0.01 0.00 47 1 -0.04 0.30 0.23 -0.00 0.06 0.06 0.00 -0.01 -0.00 48 1 -0.20 -0.16 -0.09 -0.05 -0.05 -0.03 0.00 -0.00 -0.00 88 89 90 A A A Frequencies -- 1213.0247 1220.3121 1230.4623 Red. masses -- 2.1185 2.0753 2.1793 Frc consts -- 1.8366 1.8208 1.9440 IR Inten -- 36.0172 0.3711 1.3325 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 -0.00 0.02 -0.01 0.00 0.01 -0.00 0.00 2 9 -0.04 0.01 0.03 -0.01 0.00 0.01 -0.00 0.00 0.00 3 9 0.02 -0.00 -0.01 0.01 -0.00 -0.00 0.00 -0.00 -0.00 4 8 0.05 -0.01 0.00 0.02 -0.01 -0.00 0.01 -0.00 -0.00 5 7 -0.07 0.05 -0.10 -0.01 0.02 -0.03 -0.00 0.00 -0.00 6 7 0.02 -0.02 0.04 0.00 -0.01 0.01 0.00 -0.00 0.00 7 7 0.04 0.01 0.02 0.01 0.00 0.01 0.00 0.00 0.00 8 7 -0.00 -0.00 0.01 0.02 0.01 -0.05 0.02 0.01 -0.03 9 7 -0.00 0.00 -0.00 0.03 -0.02 0.03 -0.05 0.04 -0.05 10 6 0.02 0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 11 6 -0.01 -0.06 0.06 -0.00 -0.01 0.01 -0.00 -0.00 0.00 12 6 0.04 -0.02 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 -0.03 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 0.03 -0.04 18 6 0.02 -0.00 -0.02 -0.06 0.01 0.03 -0.05 0.01 0.02 19 6 -0.00 0.00 -0.00 0.01 -0.01 0.01 -0.02 0.01 -0.02 20 6 -0.03 0.02 -0.04 0.08 -0.05 0.10 0.08 -0.05 0.08 21 6 -0.01 0.01 -0.01 0.06 -0.03 0.02 -0.07 0.04 -0.02 22 6 0.01 -0.01 0.02 -0.04 0.03 -0.06 0.04 -0.02 -0.01 23 6 0.01 -0.01 0.00 -0.09 0.06 -0.06 0.16 -0.10 0.15 24 6 0.02 -0.01 0.02 -0.06 0.04 -0.05 -0.01 0.00 0.04 25 6 -0.02 0.01 -0.01 0.06 -0.04 0.06 -0.00 0.01 -0.06 26 6 -0.01 -0.00 0.02 -0.01 0.01 0.00 -0.01 0.00 -0.00 27 6 -0.03 0.02 -0.00 -0.01 0.00 -0.00 0.00 0.00 -0.00 28 6 -0.02 -0.00 0.03 -0.01 -0.00 0.01 -0.00 -0.00 0.00 29 6 -0.03 -0.00 0.05 -0.01 -0.00 0.02 -0.00 -0.00 0.00 30 6 0.03 -0.01 -0.03 0.01 -0.00 -0.01 0.01 -0.00 -0.00 31 6 0.11 -0.04 -0.06 0.04 -0.01 -0.02 0.01 -0.00 -0.01 32 1 0.07 0.15 -0.11 0.02 0.05 -0.04 0.00 0.01 -0.00 33 1 -0.22 -0.27 0.13 -0.07 -0.08 0.04 -0.01 -0.01 0.00 34 1 -0.29 0.12 0.03 -0.12 0.06 0.02 -0.05 0.02 0.00 35 1 -0.03 -0.07 0.04 0.04 0.01 -0.02 0.04 0.02 -0.03 36 1 -0.19 0.09 -0.09 0.53 -0.25 0.26 0.42 -0.19 0.21 37 1 -0.02 0.02 -0.04 0.12 -0.08 0.17 -0.24 0.18 -0.52 38 1 0.12 -0.07 0.04 -0.24 0.15 -0.10 -0.04 0.03 -0.01 39 1 0.06 -0.05 0.14 -0.15 0.12 -0.30 -0.07 0.06 -0.17 40 1 -0.10 0.05 -0.02 0.31 -0.18 0.10 -0.40 0.23 -0.13 41 1 0.05 0.02 -0.15 0.04 0.01 -0.08 0.02 0.00 -0.04 42 1 -0.13 0.05 0.06 -0.04 0.02 0.02 -0.02 0.01 0.01 43 1 -0.02 -0.01 0.07 -0.02 -0.01 0.06 -0.02 -0.00 0.04 44 1 -0.09 -0.32 -0.25 -0.01 -0.07 -0.07 0.00 -0.01 -0.01 45 1 0.14 0.45 0.21 0.03 0.11 0.05 0.00 0.02 0.01 46 1 0.03 0.06 0.01 0.01 0.03 0.03 -0.00 0.01 0.02 47 1 0.00 -0.05 -0.05 0.01 -0.02 0.01 0.01 -0.01 0.01 48 1 0.04 0.02 0.01 0.02 -0.02 -0.01 0.01 -0.02 -0.01 91 92 93 A A A Frequencies -- 1232.7832 1259.3062 1268.6724 Red. masses -- 1.7206 2.4611 2.3648 Frc consts -- 1.5406 2.2996 2.2426 IR Inten -- 19.5245 2.1705 47.7523 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 0.00 0.00 0.04 -0.01 -0.04 0.02 -0.01 -0.01 3 9 0.00 -0.00 -0.00 -0.04 0.01 0.03 -0.07 0.03 0.04 4 8 0.00 0.00 -0.00 0.02 -0.01 -0.01 0.01 0.00 -0.01 5 7 -0.12 -0.05 -0.03 -0.04 0.01 -0.04 0.00 -0.00 0.00 6 7 0.10 0.05 0.02 0.01 -0.00 0.01 0.00 0.00 -0.00 7 7 -0.06 0.03 -0.08 0.02 0.01 0.00 0.00 -0.00 0.00 8 7 0.00 -0.00 -0.00 0.01 -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 -0.02 -0.03 0.02 0.01 0.00 0.00 -0.00 0.00 -0.00 11 6 0.01 -0.05 0.07 -0.01 -0.02 0.02 -0.00 0.00 -0.00 12 6 0.07 0.04 0.00 0.03 -0.01 0.02 -0.00 0.01 0.00 13 6 -0.01 -0.00 -0.01 -0.06 0.03 -0.07 0.03 -0.01 -0.03 14 6 0.00 -0.00 -0.00 0.04 0.03 -0.01 -0.02 -0.00 0.00 15 6 -0.00 0.00 0.00 -0.02 -0.00 -0.00 0.01 -0.00 -0.00 16 6 -0.00 -0.00 0.00 -0.02 -0.01 0.02 0.00 0.00 -0.01 17 6 -0.00 0.00 -0.00 -0.01 0.00 -0.00 0.01 -0.00 -0.00 18 6 -0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.00 -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 0.00 -0.00 0.00 0.01 -0.01 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 0.05 -0.07 0.11 -0.11 0.02 0.13 27 6 -0.00 0.00 -0.00 0.02 -0.01 -0.02 0.04 -0.02 0.01 28 6 -0.00 0.00 0.01 0.10 -0.02 -0.11 0.21 -0.10 -0.05 29 6 -0.00 -0.00 0.01 0.02 0.01 -0.06 0.06 -0.02 -0.04 30 6 0.01 -0.00 -0.00 -0.10 0.06 -0.02 -0.05 0.04 -0.04 31 6 0.01 -0.01 -0.01 -0.07 -0.02 0.18 -0.06 0.03 -0.01 32 1 -0.18 -0.47 0.40 0.02 0.03 -0.02 -0.00 -0.00 0.00 33 1 0.53 0.44 -0.11 -0.04 -0.06 0.04 0.00 0.01 -0.00 34 1 -0.05 0.03 0.00 -0.15 0.06 0.00 -0.25 0.11 0.01 35 1 -0.01 -0.02 -0.00 -0.09 -0.15 0.02 0.04 0.07 0.00 36 1 0.01 -0.00 0.00 0.04 -0.01 0.02 -0.01 0.00 -0.01 37 1 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.00 -0.00 0.00 38 1 -0.00 0.00 -0.00 -0.01 0.01 -0.01 0.02 -0.01 0.01 39 1 -0.00 0.00 -0.00 -0.01 0.01 -0.02 0.01 -0.01 0.01 40 1 0.01 -0.01 0.00 -0.01 0.00 -0.00 0.02 -0.02 0.00 41 1 0.01 0.01 -0.02 -0.26 -0.01 0.46 0.32 -0.02 -0.45 42 1 -0.02 0.01 0.01 0.25 -0.11 -0.08 -0.39 0.23 -0.03 43 1 -0.01 -0.00 0.02 0.21 0.09 -0.59 -0.33 0.04 0.42 44 1 0.02 -0.04 -0.03 0.03 -0.04 -0.07 0.00 0.01 0.00 45 1 0.08 0.14 0.04 -0.02 0.13 0.06 -0.00 -0.02 -0.01 46 1 0.00 0.01 0.01 0.03 0.07 0.01 -0.01 -0.03 -0.01 47 1 0.00 -0.00 0.00 0.01 -0.05 -0.03 -0.01 0.03 0.02 48 1 0.00 -0.00 -0.00 0.05 0.01 0.00 -0.02 0.00 0.00 94 95 96 A A A Frequencies -- 1299.5653 1308.5956 1319.4405 Red. masses -- 4.9184 2.9856 1.5300 Frc consts -- 4.8941 3.0123 1.5693 IR Inten -- 19.3791 39.5465 4.3046 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 -0.01 -0.01 -0.00 -0.00 -0.00 0.02 -0.01 -0.01 5 7 0.00 0.00 0.00 -0.11 -0.05 -0.01 -0.01 0.01 -0.01 6 7 -0.00 -0.00 -0.00 -0.15 -0.08 -0.02 0.02 0.00 0.01 7 7 -0.00 0.00 -0.00 -0.07 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 0.21 -0.02 0.18 -0.01 0.00 -0.01 11 6 0.00 0.00 -0.00 0.04 -0.01 0.05 -0.01 -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 -0.02 0.01 0.01 0.01 0.01 0.01 -0.02 0.05 0.02 14 6 -0.00 -0.03 0.04 -0.02 -0.02 -0.01 -0.08 -0.09 -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 -0.00 18 6 -0.09 -0.08 0.29 0.00 0.00 -0.00 -0.00 -0.00 0.01 19 6 0.01 -0.00 -0.02 -0.00 0.00 0.00 -0.00 0.00 0.00 20 6 -0.27 0.13 0.15 0.00 -0.00 -0.00 0.01 -0.00 -0.03 21 6 -0.01 0.02 -0.16 0.00 -0.00 0.00 0.00 -0.00 0.02 22 6 0.11 -0.07 0.02 -0.00 0.00 0.00 -0.02 0.01 0.00 23 6 -0.08 0.03 0.13 0.00 -0.00 -0.00 0.02 -0.01 -0.03 24 6 0.04 -0.01 -0.13 -0.00 -0.00 0.00 0.00 -0.00 0.02 25 6 0.07 -0.03 -0.05 -0.00 0.00 0.00 -0.02 0.01 0.00 26 6 -0.00 0.01 -0.01 0.00 -0.00 -0.00 -0.05 0.02 -0.01 27 6 0.01 -0.00 -0.02 -0.00 0.00 0.00 0.03 -0.00 -0.05 28 6 -0.01 0.01 0.00 -0.00 0.00 -0.00 0.01 -0.01 0.02 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 -0.02 31 6 0.01 -0.01 0.01 -0.00 0.00 -0.01 0.02 -0.03 0.05 32 1 0.01 0.01 -0.00 0.47 0.59 -0.32 -0.03 -0.04 0.02 33 1 0.00 0.01 -0.00 0.22 0.15 -0.01 -0.03 -0.03 0.01 34 1 -0.13 0.07 0.02 0.01 -0.01 -0.00 -0.19 0.09 0.02 35 1 0.08 0.07 -0.02 0.07 0.11 0.02 0.42 0.71 0.25 36 1 0.12 -0.01 -0.07 -0.00 -0.00 -0.00 0.01 -0.01 0.00 37 1 -0.07 0.08 -0.36 0.00 -0.00 0.01 -0.00 0.00 0.00 38 1 0.07 -0.03 0.02 0.00 -0.00 0.00 -0.01 0.00 0.01 39 1 0.16 -0.11 0.21 -0.00 0.00 -0.00 0.01 -0.01 0.03 40 1 0.51 -0.27 0.01 -0.00 0.00 0.00 0.01 -0.01 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 0.00 0.00 0.12 -0.06 -0.01 43 1 0.04 -0.00 -0.05 -0.00 -0.00 0.01 0.04 0.00 -0.06 44 1 0.01 0.03 0.02 0.17 0.20 0.07 0.09 0.13 0.08 45 1 0.01 0.02 0.01 -0.01 0.00 -0.01 -0.00 0.08 0.02 46 1 -0.01 -0.01 0.05 -0.01 -0.03 -0.01 -0.03 -0.17 -0.08 47 1 0.01 0.02 0.04 -0.00 0.02 0.00 -0.04 0.14 0.00 48 1 -0.02 -0.02 -0.02 -0.02 0.01 0.01 -0.14 0.06 0.05 97 98 99 A A A Frequencies -- 1325.2617 1331.1808 1343.2840 Red. masses -- 2.5985 5.2263 2.5046 Frc consts -- 2.6889 5.4565 2.6628 IR Inten -- 9.2734 1.6612 2.7760 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 0.01 -0.01 -0.01 0.03 -0.00 -0.02 5 7 -0.01 0.00 -0.01 -0.10 0.01 -0.07 0.17 0.03 0.08 6 7 0.01 0.00 0.01 0.04 -0.00 0.04 -0.04 0.02 -0.06 7 7 0.01 0.00 0.01 0.08 0.02 0.04 -0.15 -0.04 -0.06 8 7 -0.01 -0.02 0.06 0.00 0.01 -0.01 0.00 0.00 -0.02 9 7 -0.00 0.00 0.01 0.00 -0.00 -0.00 -0.00 -0.00 0.00 10 6 -0.00 0.00 -0.00 -0.01 0.02 -0.02 -0.03 -0.04 0.03 11 6 -0.01 -0.00 -0.00 -0.06 -0.03 -0.02 0.12 0.04 0.05 12 6 0.00 -0.01 0.00 0.04 -0.03 0.01 -0.07 -0.01 -0.03 13 6 -0.00 0.01 -0.00 -0.04 0.06 -0.01 -0.04 0.02 -0.00 14 6 -0.02 -0.02 -0.03 -0.03 -0.05 -0.04 -0.00 -0.01 -0.02 15 6 0.02 -0.01 0.01 0.03 -0.01 0.02 0.01 -0.01 0.01 16 6 0.00 0.00 -0.00 -0.01 0.00 0.01 -0.00 -0.00 0.01 17 6 -0.02 -0.00 0.03 0.00 0.00 -0.00 0.00 0.00 -0.01 18 6 0.04 0.03 -0.12 -0.01 -0.00 0.01 -0.01 -0.01 0.03 19 6 0.02 -0.01 -0.02 -0.00 0.00 0.00 0.00 -0.00 -0.00 20 6 -0.01 -0.01 0.07 -0.01 0.00 0.01 0.01 -0.00 -0.03 21 6 -0.03 0.03 -0.10 0.00 -0.00 0.01 -0.00 0.00 -0.00 22 6 0.08 -0.04 -0.03 -0.00 0.00 0.00 -0.02 0.01 0.00 23 6 -0.15 0.05 0.20 0.02 -0.01 -0.03 -0.01 0.00 0.01 24 6 -0.01 0.02 -0.09 -0.00 0.00 0.00 0.01 -0.01 0.02 25 6 0.13 -0.07 0.01 -0.01 0.01 -0.00 -0.01 0.00 0.00 26 6 0.00 -0.01 0.00 0.21 -0.13 0.04 0.04 -0.03 0.01 27 6 -0.00 0.00 0.01 -0.11 -0.01 0.20 -0.02 -0.01 0.05 28 6 -0.00 0.00 -0.00 -0.07 0.11 -0.20 -0.02 0.03 -0.07 29 6 0.01 -0.00 -0.00 0.19 -0.11 0.01 0.04 -0.02 0.00 30 6 -0.00 0.00 0.00 -0.09 -0.01 0.18 -0.03 -0.00 0.05 31 6 -0.00 0.00 -0.00 -0.10 0.13 -0.21 -0.02 0.03 -0.04 32 1 -0.01 -0.01 0.00 -0.02 -0.03 0.02 -0.01 0.02 -0.02 33 1 -0.02 -0.02 0.00 -0.14 -0.09 0.01 0.18 0.08 0.04 34 1 0.02 -0.02 -0.01 0.02 -0.01 -0.01 -0.31 0.14 0.01 35 1 0.08 0.19 0.17 0.20 0.37 0.27 0.08 0.17 0.14 36 1 -0.14 0.05 -0.02 0.02 -0.01 0.00 0.03 -0.01 0.01 37 1 0.13 -0.12 0.37 -0.04 0.03 -0.11 0.03 -0.03 0.10 38 1 0.32 -0.17 0.01 -0.09 0.05 -0.01 0.11 -0.06 0.02 39 1 -0.12 0.13 -0.45 0.03 -0.03 0.11 -0.03 0.03 -0.10 40 1 -0.40 0.21 -0.07 0.10 -0.06 0.01 -0.07 0.03 -0.01 41 1 0.00 -0.00 -0.01 0.08 -0.01 -0.11 0.00 -0.01 0.02 42 1 -0.01 0.00 0.00 -0.18 0.09 0.03 0.03 -0.02 0.00 43 1 0.00 0.00 -0.00 0.03 -0.01 -0.02 0.04 -0.00 -0.07 44 1 0.04 0.05 0.02 0.26 0.30 0.08 -0.38 -0.47 -0.13 45 1 -0.02 0.00 -0.00 -0.16 -0.06 -0.02 0.29 0.34 0.13 46 1 -0.00 -0.05 -0.05 -0.00 -0.08 -0.07 0.01 -0.03 -0.04 47 1 -0.02 0.04 -0.01 -0.03 0.08 -0.02 -0.02 0.04 -0.01 48 1 -0.04 0.03 0.02 -0.06 0.03 0.03 -0.03 0.03 0.02 100 101 102 A A A Frequencies -- 1347.7022 1376.3888 1383.2353 Red. masses -- 2.0110 1.5464 1.3963 Frc consts -- 2.1521 1.7261 1.5740 IR Inten -- 5.0838 22.0302 11.2541 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 0.00 -0.00 -0.01 -0.01 0.00 0.01 -0.00 0.00 -0.01 5 7 -0.03 -0.01 -0.01 -0.01 -0.01 -0.01 0.02 0.02 0.02 6 7 0.01 -0.00 0.01 0.00 0.00 -0.00 -0.01 -0.02 0.01 7 7 0.03 0.01 0.01 0.00 0.00 0.00 0.00 0.00 -0.00 8 7 0.01 0.02 -0.07 0.01 0.02 -0.05 -0.00 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 0.01 0.01 -0.01 0.00 0.00 0.00 0.01 0.02 -0.01 11 6 -0.03 -0.01 -0.01 0.00 0.00 0.00 -0.03 -0.01 -0.01 12 6 0.01 -0.00 -0.00 0.03 0.06 0.03 -0.06 -0.11 -0.06 13 6 0.00 -0.00 0.01 -0.00 -0.01 -0.00 0.05 -0.00 0.01 14 6 0.00 -0.00 0.05 0.04 0.01 -0.14 0.03 0.03 -0.05 15 6 -0.01 0.01 -0.02 0.02 -0.01 0.05 -0.01 0.01 0.02 16 6 0.01 -0.00 -0.01 -0.05 -0.01 0.08 -0.02 -0.01 0.04 17 6 0.02 0.01 -0.04 0.00 0.01 -0.02 -0.00 0.00 -0.00 18 6 -0.04 -0.04 0.17 -0.02 -0.01 0.05 -0.00 -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 0.00 -0.15 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 -0.01 -0.00 0.00 -0.00 23 6 -0.02 0.01 0.02 -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 0.00 25 6 -0.03 0.02 -0.00 -0.01 0.01 -0.01 -0.00 0.00 -0.00 26 6 0.01 0.00 -0.00 -0.00 0.00 -0.01 0.01 -0.01 -0.01 27 6 0.00 -0.00 0.00 -0.01 0.01 -0.01 -0.02 0.01 0.00 28 6 -0.01 0.01 -0.01 0.01 -0.01 0.03 0.00 -0.01 0.03 29 6 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.01 -0.00 -0.01 30 6 0.00 -0.00 0.01 0.00 0.00 -0.02 -0.00 0.01 -0.02 31 6 -0.00 0.00 -0.01 -0.00 -0.00 0.02 0.01 -0.01 0.01 32 1 0.00 -0.01 0.01 0.01 0.02 -0.01 -0.02 -0.06 0.05 33 1 -0.03 -0.01 -0.01 -0.02 -0.02 0.01 0.06 0.08 -0.04 34 1 -0.07 0.04 0.01 0.26 -0.11 -0.01 -0.00 0.00 -0.00 35 1 0.04 -0.07 -0.28 -0.24 -0.03 0.76 -0.21 -0.18 0.26 36 1 0.14 -0.05 0.01 0.06 -0.02 0.01 0.01 -0.00 0.00 37 1 0.13 -0.12 0.40 0.01 -0.01 0.02 0.00 -0.00 -0.00 38 1 0.47 -0.27 0.09 0.09 -0.05 0.01 0.01 -0.01 0.00 39 1 -0.10 0.10 -0.39 -0.01 0.02 -0.07 -0.00 0.00 -0.01 40 1 -0.26 0.15 -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 -0.04 -0.01 0.01 -0.03 42 1 0.01 -0.01 0.00 -0.05 0.03 -0.00 -0.07 0.04 -0.00 43 1 0.01 -0.00 -0.00 -0.03 0.00 0.03 -0.03 0.01 0.02 44 1 0.09 0.12 0.05 -0.09 -0.20 -0.16 0.24 0.47 0.32 45 1 -0.05 -0.04 -0.02 -0.07 -0.26 -0.09 0.23 0.55 0.20 46 1 -0.01 0.03 0.07 0.04 -0.04 -0.17 0.00 -0.02 -0.09 47 1 0.02 -0.03 0.04 -0.05 0.03 -0.14 0.00 -0.05 -0.08 48 1 0.01 -0.03 -0.03 -0.01 -0.01 0.04 0.03 -0.06 -0.00 103 104 105 A A A Frequencies -- 1391.3083 1408.5411 1425.7761 Red. masses -- 3.2168 1.2127 2.1377 Frc consts -- 3.6688 1.4176 2.5603 IR Inten -- 15.9748 7.6744 8.2336 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 0.00 -0.02 4 8 -0.02 -0.00 0.01 -0.00 0.00 -0.00 -0.03 -0.01 0.04 5 7 -0.04 0.07 -0.11 -0.00 0.00 -0.00 0.05 0.04 -0.01 6 7 0.13 0.12 -0.04 0.01 0.00 -0.00 -0.03 -0.03 0.01 7 7 -0.12 -0.04 -0.05 -0.00 -0.00 -0.00 -0.01 -0.00 -0.01 8 7 -0.00 0.00 -0.01 0.01 -0.01 0.01 -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 -0.15 -0.17 0.08 -0.01 -0.01 0.00 0.02 0.03 -0.02 11 6 0.20 0.03 0.10 0.01 0.00 0.00 -0.02 -0.03 0.02 12 6 -0.01 -0.06 0.02 -0.01 -0.01 -0.00 -0.02 -0.02 0.03 13 6 0.03 0.01 -0.02 0.01 -0.01 0.01 -0.03 0.07 -0.09 14 6 -0.00 0.00 0.01 0.01 0.00 -0.02 -0.02 -0.03 0.05 15 6 -0.00 0.01 0.00 -0.00 -0.11 -0.07 0.01 -0.00 -0.02 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 -0.00 -0.00 18 6 -0.00 -0.00 0.01 0.00 -0.00 0.00 -0.01 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 -0.00 -0.00 0.00 0.01 21 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.01 -0.01 0.01 22 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.01 -0.01 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 0.01 -0.01 0.01 25 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.01 -0.01 26 6 0.01 -0.00 -0.01 0.00 -0.00 -0.01 0.09 -0.03 -0.07 27 6 -0.01 0.01 -0.00 -0.00 0.00 -0.00 -0.09 0.05 0.01 28 6 0.01 -0.01 0.03 -0.00 -0.00 0.01 0.03 -0.06 0.12 29 6 0.01 -0.00 -0.01 0.00 -0.00 -0.00 0.07 -0.02 -0.07 30 6 -0.00 0.01 -0.02 0.00 0.00 -0.00 -0.06 0.04 -0.01 31 6 -0.00 -0.00 0.02 -0.00 -0.00 0.00 -0.01 -0.03 0.09 32 1 -0.01 0.23 -0.28 -0.00 0.01 -0.01 -0.01 -0.07 0.07 33 1 -0.21 -0.37 0.27 -0.01 -0.01 0.01 0.10 0.08 -0.02 34 1 0.24 -0.11 -0.01 -0.03 0.00 -0.00 0.62 -0.29 -0.03 35 1 -0.01 -0.03 -0.04 -0.05 -0.03 0.12 0.22 0.21 -0.20 36 1 0.01 -0.00 -0.00 0.01 -0.00 0.01 -0.00 0.00 -0.01 37 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.01 -0.04 38 1 0.02 -0.01 0.00 0.01 -0.01 0.00 0.04 -0.02 -0.01 39 1 -0.00 0.00 -0.01 -0.00 0.00 -0.01 -0.01 0.01 -0.05 40 1 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.03 -0.01 -0.01 41 1 0.00 0.01 -0.04 -0.01 0.00 0.00 0.04 0.05 -0.22 42 1 -0.07 0.04 -0.01 -0.02 0.01 0.00 -0.28 0.18 -0.06 43 1 -0.03 0.01 0.03 -0.01 -0.00 0.01 -0.03 0.05 -0.09 44 1 0.25 0.37 0.18 0.03 0.06 0.03 -0.03 -0.12 -0.17 45 1 -0.28 -0.10 -0.03 -0.00 0.01 0.01 0.11 0.10 0.07 46 1 -0.04 -0.04 -0.02 0.24 0.36 0.37 -0.02 -0.01 0.10 47 1 0.03 -0.05 -0.03 -0.20 0.38 0.38 0.01 0.01 0.03 48 1 -0.01 -0.06 -0.02 0.01 0.53 0.13 -0.07 0.04 0.00 106 107 108 A A A Frequencies -- 1438.1318 1450.3237 1471.2648 Red. masses -- 2.9886 2.6678 2.1908 Frc consts -- 3.6418 3.3063 2.7941 IR Inten -- 17.8030 57.0957 90.6721 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 0.01 3 9 0.00 0.00 -0.00 -0.01 -0.00 0.02 -0.00 -0.00 0.01 4 8 -0.00 -0.00 0.00 -0.03 -0.00 0.03 -0.03 -0.00 0.04 5 7 0.00 -0.00 -0.00 0.08 0.13 -0.07 -0.08 -0.14 0.10 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 -0.04 -0.00 -0.03 0.04 0.00 0.02 8 7 -0.00 0.01 -0.04 0.00 0.01 -0.01 -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 -0.03 -0.04 0.02 11 6 -0.00 -0.00 0.00 -0.02 -0.08 0.07 0.01 0.08 -0.08 12 6 0.00 0.00 0.00 -0.08 -0.05 0.05 0.04 0.01 -0.04 13 6 -0.01 0.00 0.00 0.03 0.03 -0.10 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 0.00 -0.00 -0.01 0.01 -0.01 -0.01 16 6 -0.00 -0.00 0.01 -0.01 -0.00 0.01 -0.00 -0.01 0.02 17 6 -0.04 0.02 -0.02 0.00 0.00 -0.01 0.01 -0.00 -0.01 18 6 0.03 -0.03 0.10 -0.00 -0.00 0.02 -0.02 0.00 0.01 19 6 -0.02 0.01 0.02 -0.00 0.00 0.00 -0.00 0.00 0.00 20 6 0.05 -0.01 -0.11 0.00 -0.00 -0.01 0.00 -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 0.00 -0.00 0.01 0.00 -0.00 0.00 23 6 0.08 -0.03 -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 0.00 26 6 0.02 -0.01 -0.02 -0.10 0.01 0.11 -0.05 0.00 0.07 27 6 -0.02 0.01 -0.00 0.07 -0.04 0.01 0.03 -0.02 0.01 28 6 0.00 -0.01 0.03 0.00 0.04 -0.13 0.01 0.02 -0.07 29 6 0.02 -0.00 -0.02 -0.07 0.02 0.06 -0.04 0.01 0.03 30 6 -0.01 0.01 -0.00 0.05 -0.03 -0.00 0.03 -0.01 -0.01 31 6 -0.00 -0.01 0.02 0.00 0.02 -0.07 0.00 0.01 -0.03 32 1 0.00 -0.00 0.00 -0.03 -0.11 0.11 0.03 0.11 -0.11 33 1 0.00 0.00 -0.00 0.18 0.10 0.02 -0.16 -0.07 -0.04 34 1 0.02 -0.01 0.00 0.51 -0.23 -0.02 0.55 -0.26 -0.03 35 1 0.00 0.01 0.01 0.03 0.03 -0.01 0.08 0.08 -0.04 36 1 0.10 -0.05 0.06 0.01 -0.01 0.00 0.00 0.00 -0.02 37 1 0.05 -0.09 0.50 0.01 -0.01 0.04 -0.00 -0.00 0.01 38 1 -0.33 0.17 0.09 -0.02 0.01 0.01 -0.02 0.01 0.00 39 1 0.04 -0.08 0.48 0.00 -0.00 0.03 -0.01 0.00 0.00 40 1 -0.34 0.17 0.07 -0.03 0.02 0.01 -0.03 0.02 0.00 41 1 0.00 0.01 -0.04 0.03 -0.06 0.11 0.03 -0.03 0.02 42 1 -0.07 0.04 -0.01 0.25 -0.16 0.05 0.12 -0.07 0.03 43 1 -0.01 0.01 -0.02 0.03 -0.04 0.06 0.01 -0.02 0.03 44 1 -0.01 -0.02 -0.01 0.27 0.22 -0.36 -0.19 -0.18 0.17 45 1 -0.01 -0.01 -0.00 0.23 -0.22 0.03 0.12 0.52 0.14 46 1 0.01 0.01 0.01 0.00 0.00 0.04 -0.01 0.00 0.10 47 1 -0.01 0.01 -0.00 -0.00 0.01 0.02 -0.01 0.02 -0.03 48 1 -0.01 0.00 0.00 -0.02 0.03 0.01 -0.10 0.05 0.01 109 110 111 A A A Frequencies -- 1487.6868 1491.2478 1495.2040 Red. masses -- 1.2815 1.1240 1.1553 Frc consts -- 1.6710 1.4727 1.5218 IR Inten -- 6.8368 4.4212 13.3147 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 -0.00 -0.00 0.00 5 7 -0.04 -0.05 0.04 0.00 0.00 -0.00 -0.00 -0.00 0.00 6 7 0.03 0.04 -0.02 -0.00 -0.00 0.00 0.00 0.00 -0.00 7 7 0.02 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 0.02 -0.02 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 -0.03 -0.04 0.03 0.00 0.00 -0.00 -0.00 -0.00 0.00 11 6 -0.00 0.03 -0.04 0.00 -0.00 0.00 -0.00 0.00 -0.00 12 6 -0.06 0.01 0.02 0.01 -0.00 -0.00 -0.00 0.00 0.00 13 6 -0.01 0.00 0.02 -0.00 0.00 -0.01 0.00 0.01 -0.01 14 6 -0.00 0.00 0.00 -0.00 0.01 -0.02 -0.03 -0.01 0.01 15 6 -0.00 0.00 -0.00 -0.02 0.02 -0.04 -0.05 -0.01 0.01 16 6 -0.01 0.01 -0.02 -0.03 0.02 -0.03 0.03 -0.02 0.03 17 6 -0.01 0.00 0.00 -0.03 0.01 0.00 0.04 -0.01 -0.00 18 6 0.01 -0.00 -0.00 0.04 -0.02 0.01 -0.05 0.02 -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 0.01 22 6 -0.00 0.00 0.00 -0.01 0.00 0.00 0.01 -0.01 -0.00 23 6 0.00 -0.00 0.00 0.01 -0.01 0.01 -0.01 0.01 -0.02 24 6 0.00 -0.00 -0.00 0.01 -0.00 -0.01 -0.01 0.00 0.01 25 6 -0.01 0.00 -0.00 -0.02 0.01 -0.00 0.02 -0.01 0.00 26 6 0.00 0.01 -0.02 0.00 -0.01 0.01 -0.00 -0.00 0.00 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 -0.02 -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 0.08 -0.09 -0.00 -0.01 0.01 0.00 0.01 -0.01 33 1 -0.06 -0.02 -0.03 0.00 0.00 0.00 -0.00 -0.00 -0.00 34 1 -0.08 0.05 0.01 0.05 -0.01 0.00 0.03 -0.01 -0.00 35 1 -0.01 -0.00 0.01 -0.02 0.04 0.12 0.05 0.07 -0.07 36 1 0.01 -0.01 0.01 0.04 -0.02 0.04 -0.04 0.03 -0.05 37 1 0.00 -0.00 0.01 0.02 -0.01 0.04 -0.02 0.02 -0.04 38 1 0.01 -0.01 0.00 0.05 -0.03 0.01 -0.05 0.03 -0.01 39 1 0.01 -0.00 0.01 0.02 -0.02 0.04 -0.03 0.02 -0.04 40 1 0.02 -0.01 0.00 0.05 -0.03 0.01 -0.07 0.04 -0.01 41 1 0.01 0.01 -0.04 -0.01 0.00 0.01 -0.00 -0.00 0.00 42 1 -0.00 0.01 -0.02 -0.01 0.00 0.01 -0.00 0.00 0.00 43 1 0.02 0.01 -0.05 -0.01 -0.00 0.03 -0.00 0.00 0.00 44 1 0.27 0.17 -0.56 -0.04 -0.03 0.07 0.00 -0.00 -0.01 45 1 0.69 -0.18 0.05 -0.07 0.05 0.00 0.02 0.01 0.01 46 1 -0.04 -0.04 -0.01 -0.31 -0.38 0.02 0.18 0.13 -0.55 47 1 0.04 -0.04 0.05 0.34 -0.36 0.47 -0.08 0.19 0.36 48 1 0.04 0.03 0.01 0.33 0.34 0.07 0.63 -0.14 -0.04 112 113 114 A A A Frequencies -- 1500.3641 1509.8808 1535.0487 Red. masses -- 2.4671 3.0052 6.2056 Frc consts -- 3.2721 4.0365 8.6155 IR Inten -- 5.8726 220.6302 41.3772 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 -0.01 -0.00 0.01 -0.00 -0.00 -0.00 5 7 -0.00 -0.00 0.00 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 0.01 0.01 -0.01 7 7 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.02 0.01 -0.00 8 7 0.03 -0.02 0.04 0.00 0.00 -0.00 -0.24 0.14 -0.19 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 -0.02 -0.02 0.02 11 6 0.00 0.00 -0.00 -0.00 -0.01 0.01 -0.03 -0.02 0.00 12 6 0.01 -0.00 -0.00 0.01 0.00 -0.01 -0.01 0.00 0.00 13 6 0.00 0.01 -0.02 0.03 -0.02 0.02 0.01 -0.00 0.02 14 6 -0.00 -0.02 0.04 -0.00 0.00 -0.01 -0.03 0.04 -0.07 15 6 -0.01 -0.01 0.03 -0.00 -0.00 -0.00 -0.00 -0.01 -0.02 16 6 -0.06 0.06 -0.11 -0.00 0.00 0.00 0.28 -0.20 0.32 17 6 -0.16 0.04 0.01 -0.00 0.00 -0.00 -0.13 0.04 0.01 18 6 0.20 -0.07 0.02 0.00 -0.00 0.00 0.15 -0.03 -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 -0.04 0.01 21 6 0.00 0.01 -0.06 0.00 -0.00 0.00 0.01 -0.00 0.00 22 6 -0.05 0.03 0.01 -0.00 0.00 -0.00 -0.02 0.02 -0.03 23 6 0.03 -0.03 0.07 0.00 -0.00 -0.00 -0.01 -0.01 0.13 24 6 0.03 -0.01 -0.07 -0.00 0.00 -0.00 0.02 0.01 -0.14 25 6 -0.10 0.05 -0.01 0.00 -0.00 0.00 -0.11 0.05 0.03 26 6 -0.00 0.00 0.01 -0.10 0.10 -0.12 -0.00 -0.00 -0.00 27 6 0.00 -0.00 0.00 -0.06 -0.02 0.14 0.00 0.00 -0.00 28 6 0.00 0.00 -0.01 0.13 -0.05 -0.06 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 0.00 -0.00 -0.00 0.17 -0.08 -0.04 -0.00 0.00 -0.00 32 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.01 0.05 -0.04 33 1 -0.00 -0.00 -0.00 0.01 0.01 -0.00 0.04 0.04 -0.02 34 1 0.11 -0.05 0.00 0.07 -0.03 0.00 -0.07 0.05 -0.00 35 1 0.02 0.01 0.04 -0.05 -0.04 0.05 0.08 0.06 -0.37 36 1 0.14 -0.10 0.18 0.00 -0.00 -0.00 -0.02 -0.03 0.09 37 1 0.08 -0.07 0.17 0.00 -0.00 0.00 0.03 -0.03 0.05 38 1 0.24 -0.13 0.06 0.00 -0.00 0.00 0.17 -0.09 -0.00 39 1 0.13 -0.09 0.20 -0.00 0.00 0.00 0.15 -0.12 0.26 40 1 0.30 -0.16 0.06 -0.00 0.00 0.00 0.28 -0.16 0.09 41 1 0.00 -0.00 -0.00 0.27 -0.01 -0.40 -0.00 -0.00 0.00 42 1 0.01 -0.00 0.00 0.34 -0.14 -0.12 0.00 -0.00 -0.00 43 1 0.00 0.00 -0.00 0.32 0.01 -0.52 0.00 -0.00 0.00 44 1 -0.04 -0.03 0.06 -0.03 0.01 0.13 0.02 0.02 -0.05 45 1 -0.04 0.08 0.02 -0.13 0.01 -0.02 0.03 -0.08 -0.02 46 1 0.24 0.24 -0.34 -0.02 -0.03 0.00 -0.08 -0.07 0.17 47 1 -0.20 0.27 -0.06 0.03 -0.02 0.06 0.07 -0.09 0.09 48 1 0.18 -0.30 -0.07 0.05 0.04 0.01 -0.03 0.21 0.05 115 116 117 A A A Frequencies -- 1540.0819 1553.6162 1593.0410 Red. masses -- 3.8440 3.5360 6.8017 Frc consts -- 5.3718 5.0287 10.1701 IR Inten -- 86.5465 10.4235 0.4282 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 -0.06 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 6 7 -0.06 -0.10 0.07 0.00 0.00 -0.00 0.00 0.00 0.00 7 7 -0.15 -0.11 0.02 0.00 0.00 -0.00 -0.00 0.00 -0.00 8 7 -0.02 0.01 -0.01 -0.03 0.02 -0.02 -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 0.13 0.20 -0.13 -0.00 -0.00 0.00 -0.00 -0.00 0.00 11 6 0.25 0.18 -0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 12 6 0.02 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 -0.00 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 0.02 -0.01 0.02 0.01 -0.00 -0.00 0.07 -0.04 0.06 17 6 -0.01 0.00 0.00 -0.15 0.04 0.01 -0.08 0.02 0.02 18 6 0.01 -0.00 -0.00 0.23 -0.09 0.07 0.15 -0.04 -0.05 19 6 0.00 -0.00 -0.00 0.01 -0.00 -0.00 -0.01 0.01 0.02 20 6 0.00 -0.00 -0.00 -0.13 0.08 -0.14 -0.24 0.09 0.28 21 6 0.00 -0.00 0.00 0.00 -0.02 0.15 0.07 -0.01 -0.22 22 6 -0.00 0.00 -0.00 0.15 -0.08 -0.03 -0.20 0.10 0.10 23 6 -0.00 -0.00 0.01 -0.13 0.08 -0.05 0.19 -0.07 -0.25 24 6 0.00 0.00 -0.01 0.03 -0.03 0.11 -0.05 -0.00 0.23 25 6 -0.01 0.00 0.00 0.06 -0.03 -0.02 0.20 -0.09 -0.12 26 6 -0.00 0.00 -0.01 -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 0.01 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 -0.09 -0.41 0.40 0.00 0.00 -0.00 -0.00 -0.00 -0.00 33 1 -0.36 -0.42 0.21 0.00 0.00 -0.00 -0.00 -0.00 0.00 34 1 -0.00 0.00 -0.00 0.03 -0.01 0.00 -0.00 0.00 -0.00 35 1 0.00 -0.00 -0.03 0.01 0.01 -0.02 0.02 0.01 -0.08 36 1 -0.00 -0.00 0.01 0.12 -0.08 0.17 -0.03 -0.03 0.07 37 1 0.00 -0.00 -0.00 -0.21 0.15 -0.44 0.22 -0.14 0.17 38 1 0.01 -0.00 -0.00 -0.38 0.22 -0.12 0.25 -0.16 0.18 39 1 0.01 -0.01 0.01 -0.12 0.11 -0.35 -0.21 0.14 -0.23 40 1 0.01 -0.01 0.01 -0.27 0.16 -0.09 -0.24 0.15 -0.20 41 1 0.01 0.00 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 42 1 0.01 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 43 1 0.01 0.00 -0.02 -0.00 -0.00 0.00 0.00 -0.00 0.00 44 1 0.15 0.14 -0.10 -0.00 -0.00 0.00 0.00 0.00 -0.01 45 1 0.14 -0.04 0.02 -0.00 0.01 0.00 0.01 -0.01 -0.00 46 1 -0.00 0.00 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.02 47 1 0.00 0.00 0.01 -0.00 0.00 0.00 0.00 -0.01 0.01 48 1 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.02 0.00 118 119 120 A A A Frequencies -- 1624.9868 1645.9910 1659.6459 Red. masses -- 6.9181 5.6776 8.0904 Frc consts -- 10.7631 9.0629 13.1296 IR Inten -- 18.9530 70.1235 2.8060 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 0.02 -0.01 0.03 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 -0.13 0.09 -0.13 0.00 -0.00 0.00 21 6 0.00 -0.00 -0.00 0.15 -0.11 0.24 -0.00 0.00 -0.00 22 6 -0.00 0.00 0.00 -0.23 0.14 -0.12 0.00 -0.00 0.00 23 6 0.00 -0.00 -0.00 0.12 -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 -0.14 0.12 -0.00 0.00 -0.00 26 6 -0.28 0.14 0.04 0.00 0.00 -0.00 -0.02 0.09 -0.23 27 6 0.20 -0.06 -0.15 -0.00 -0.00 0.00 -0.09 -0.06 0.33 28 6 -0.25 0.14 -0.00 -0.00 0.00 -0.00 -0.07 0.16 -0.34 29 6 0.37 -0.20 -0.03 0.00 -0.00 0.00 0.05 -0.08 0.16 30 6 -0.21 0.08 0.12 0.00 0.00 -0.00 0.09 0.07 -0.32 31 6 0.18 -0.11 0.04 -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 0.09 -0.04 0.01 -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 -0.05 0.07 -0.39 0.00 -0.00 0.00 38 1 0.00 -0.00 0.00 0.33 -0.17 -0.04 -0.00 0.00 0.00 39 1 -0.00 0.00 -0.00 0.04 -0.07 0.37 -0.00 0.00 -0.00 40 1 -0.00 0.00 -0.00 -0.32 0.17 0.04 0.00 -0.00 -0.00 41 1 -0.07 -0.07 0.31 0.00 0.00 -0.00 0.28 -0.06 -0.26 42 1 -0.47 0.25 0.01 -0.00 0.00 0.00 -0.11 -0.01 0.19 43 1 -0.03 0.10 -0.23 -0.00 0.00 0.00 -0.28 0.06 0.27 44 1 0.00 0.02 0.04 -0.00 -0.00 0.00 -0.00 -0.01 -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 0.00 0.00 0.00 121 122 123 A A A Frequencies -- 2325.4276 3045.2087 3085.1138 Red. masses -- 12.6794 1.0345 1.0833 Frc consts -- 40.3975 5.6523 6.0749 IR Inten -- 144.5648 22.6130 0.5268 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 0.25 -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 -0.00 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 0.53 -0.35 0.49 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 0.00 -0.01 -0.00 0.00 0.00 0.00 0.00 -0.00 25 6 0.01 -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 0.00 0.00 -0.00 0.00 -0.00 0.00 0.75 -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 -0.15 0.11 -0.05 45 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.04 0.12 46 1 0.00 -0.00 -0.00 -0.42 0.30 -0.09 -0.13 0.09 -0.03 47 1 -0.00 -0.00 -0.00 0.53 0.34 -0.13 -0.08 -0.05 0.02 48 1 -0.00 0.00 -0.00 0.00 -0.17 0.53 0.00 0.02 -0.05 124 125 126 A A A Frequencies -- 3093.5549 3111.4711 3126.8010 Red. masses -- 1.0602 1.1020 1.1026 Frc consts -- 5.9780 6.2861 6.3514 IR Inten -- 11.7703 28.5467 14.1018 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 -0.03 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 -0.01 0.01 -0.00 15 6 -0.01 0.00 -0.00 0.06 0.04 -0.06 -0.07 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 0.01 -0.00 0.01 -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 -0.17 0.12 -0.05 -0.07 0.05 -0.02 0.15 -0.12 0.04 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 -0.57 0.43 -0.20 -0.01 0.01 -0.00 -0.00 0.00 -0.00 45 1 -0.07 -0.20 0.60 -0.00 -0.00 0.01 0.00 0.01 -0.03 46 1 0.04 -0.03 0.01 -0.17 0.14 -0.05 0.64 -0.46 0.12 47 1 0.03 0.02 -0.01 -0.60 -0.39 0.13 0.15 0.11 -0.05 48 1 -0.00 -0.00 0.01 0.02 -0.18 0.61 -0.01 -0.15 0.50 127 128 129 A A A Frequencies -- 3146.2097 3185.0398 3194.1041 Red. masses -- 1.1066 1.0884 1.0900 Frc consts -- 6.4540 6.5052 6.5517 IR Inten -- 3.1395 5.2182 1.6348 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 -0.03 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 0.03 0.03 0.00 -0.00 -0.00 22 6 0.00 -0.00 -0.00 0.01 0.00 -0.04 -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 -0.07 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 -0.01 -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 0.71 -0.36 -0.34 -0.04 0.02 0.02 38 1 -0.00 0.00 0.00 -0.09 -0.01 0.49 0.01 0.00 -0.04 39 1 0.00 -0.00 -0.00 0.04 -0.02 -0.02 0.76 -0.36 -0.35 40 1 0.00 -0.00 0.00 -0.00 -0.00 0.02 -0.07 -0.01 0.39 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 0.50 -0.37 0.16 0.00 -0.00 0.00 -0.00 0.00 -0.00 45 1 -0.10 -0.23 0.72 -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 0.01 -0.00 0.00 -0.00 0.00 0.00 -0.00 130 131 132 A A A Frequencies -- 3199.4155 3201.8270 3212.1766 Red. masses -- 1.0895 1.0952 1.0961 Frc consts -- 6.5706 6.6153 6.6637 IR Inten -- 1.4110 4.3648 0.0866 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 0.04 -0.02 -0.02 0.00 -0.00 -0.00 22 6 0.00 0.00 -0.00 0.01 0.00 -0.08 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 -0.01 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 0.01 0.00 -0.02 0.00 0.00 -0.00 37 1 -0.00 0.00 0.00 -0.41 0.21 0.19 -0.00 0.00 0.00 38 1 -0.00 -0.00 0.00 -0.14 -0.02 0.85 -0.00 -0.00 0.00 39 1 -0.00 0.00 0.00 -0.01 0.01 0.00 0.00 -0.00 -0.00 40 1 -0.00 -0.00 0.00 -0.01 -0.00 0.07 0.00 0.00 -0.00 41 1 0.02 -0.01 0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 42 1 0.06 0.16 -0.54 -0.00 -0.00 0.00 -0.09 -0.23 0.78 43 1 0.60 -0.45 0.34 -0.00 0.00 -0.00 0.41 -0.31 0.23 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 -- 3212.4416 3230.7417 3248.7171 Red. masses -- 1.0939 1.0911 1.0964 Frc consts -- 6.6513 6.7102 6.8176 IR Inten -- 0.8937 10.6648 3.2550 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 -0.07 -0.01 -0.04 11 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 0.01 -0.02 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 -0.02 -0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 25 6 0.01 0.00 -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 0.82 0.11 0.49 33 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.16 -0.09 0.21 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 0.03 -0.01 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 38 1 0.01 0.00 -0.06 -0.00 -0.00 0.00 -0.00 -0.00 0.00 39 1 -0.33 0.16 0.15 -0.00 0.00 -0.00 0.00 -0.00 -0.00 40 1 -0.15 -0.03 0.90 0.00 0.00 -0.00 0.00 0.00 -0.00 41 1 0.00 -0.00 0.00 0.72 -0.54 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 -0.01 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 -- 3256.2162 3257.5822 3608.3777 Red. masses -- 1.1003 1.0950 1.0673 Frc consts -- 6.8736 6.8460 8.1874 IR Inten -- 0.8675 5.0298 576.4876 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 -0.06 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 0.02 0.00 0.01 0.00 0.00 0.00 0.00 -0.00 0.00 11 6 -0.05 0.03 -0.07 -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 0.05 0.01 -0.07 -0.00 0.00 0.00 18 6 0.00 -0.00 0.00 -0.01 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 -0.24 -0.03 -0.14 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 33 1 0.54 -0.30 0.73 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 -0.11 -0.46 0.88 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 -0.50 -0.17 0.84 -0.00 0.00 0.00 37 1 0.00 -0.00 -0.00 -0.04 0.02 0.02 -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 0.01 -0.01 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 ------------------- - 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 -- 7969.48052******************** X 0.08044 0.96464 -0.25100 Y -0.51606 0.25574 0.81748 Z 0.85277 0.06377 0.51839 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.01087 0.00339 0.00311 Rotational constants (GHZ): 0.22646 0.07066 0.06485 Zero-point vibrational energy 933998.4 (Joules/Mol) 223.23097 (Kcal/Mol) Warning -- explicit consideration of 42 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 20.72 33.35 35.17 47.59 50.15 (Kelvin) 67.65 84.17 94.53 110.64 122.84 152.54 204.21 214.71 226.13 244.76 266.70 290.70 311.17 322.69 361.62 391.99 406.16 410.23 418.20 449.22 486.70 542.29 556.88 568.69 581.92 586.90 624.90 667.35 676.38 694.16 769.61 776.97 816.54 821.08 824.66 836.84 850.69 896.00 912.93 933.32 950.22 959.78 993.92 1008.85 1021.30 1055.49 1059.70 1090.57 1101.93 1107.30 1120.37 1129.88 1197.98 1216.04 1224.19 1234.50 1249.04 1258.69 1287.26 1317.43 1325.37 1347.89 1375.85 1398.77 1404.42 1410.25 1432.77 1446.48 1464.24 1485.06 1488.01 1520.66 1542.72 1578.37 1598.26 1617.50 1640.92 1648.33 1673.80 1685.24 1708.47 1727.03 1745.27 1755.76 1770.36 1773.70 1811.86 1825.34 1869.78 1882.78 1898.38 1906.76 1915.27 1932.69 1939.04 1980.32 1990.17 2001.78 2026.58 2051.37 2069.15 2086.69 2116.82 2140.45 2145.57 2151.27 2158.69 2172.38 2208.59 2215.83 2235.31 2292.03 2337.99 2368.21 2387.86 3345.77 4381.38 4438.79 4450.94 4476.71 4498.77 4526.69 4582.56 4595.60 4603.25 4606.71 4621.61 4621.99 4648.32 4674.18 4684.97 4686.93 5191.65 Zero-point correction= 0.355741 (Hartree/Particle) Thermal correction to Energy= 0.382443 Thermal correction to Enthalpy= 0.383387 Thermal correction to Gibbs Free Energy= 0.295130 Sum of electronic and zero-point Energies= -1795.457683 Sum of electronic and thermal Energies= -1795.430981 Sum of electronic and thermal Enthalpies= -1795.430037 Sum of electronic and thermal Free Energies= -1795.518294 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 239.987 102.225 185.752 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 44.115 Rotational 0.889 2.981 36.980 Vibrational 238.209 96.263 104.657 Vibration 1 0.593 1.986 7.287 Vibration 2 0.593 1.985 6.341 Vibration 3 0.593 1.985 6.236 Vibration 4 0.594 1.983 5.636 Vibration 5 0.594 1.983 5.532 Vibration 6 0.595 1.979 4.939 Vibration 7 0.596 1.974 4.507 Vibration 8 0.597 1.971 4.278 Vibration 9 0.599 1.965 3.969 Vibration 10 0.601 1.959 3.763 Vibration 11 0.605 1.944 3.340 Vibration 12 0.615 1.911 2.778 Vibration 13 0.618 1.904 2.682 Vibration 14 0.621 1.895 2.584 Vibration 15 0.625 1.879 2.434 Vibration 16 0.631 1.860 2.274 Vibration 17 0.639 1.837 2.114 Vibration 18 0.645 1.816 1.990 Vibration 19 0.649 1.804 1.924 Vibration 20 0.663 1.761 1.721 Vibration 21 0.675 1.724 1.581 Vibration 22 0.681 1.706 1.520 Vibration 23 0.683 1.701 1.503 Vibration 24 0.687 1.691 1.470 Vibration 25 0.701 1.650 1.351 Vibration 26 0.719 1.599 1.220 Vibration 27 0.747 1.519 1.052 Vibration 28 0.755 1.498 1.011 Vibration 29 0.762 1.480 0.980 Vibration 30 0.770 1.461 0.946 Vibration 31 0.772 1.453 0.934 Vibration 32 0.795 1.395 0.845 Vibration 33 0.821 1.330 0.755 Vibration 34 0.827 1.316 0.737 Vibration 35 0.839 1.289 0.703 Vibration 36 0.890 1.173 0.576 Vibration 37 0.895 1.162 0.565 Vibration 38 0.923 1.102 0.509 Vibration 39 0.927 1.095 0.503 Vibration 40 0.929 1.089 0.498 Vibration 41 0.938 1.071 0.482 Vibration 42 0.949 1.050 0.465 Q Log10(Q) Ln(Q) Total Bot 0.177654-135 -135.750424 -312.576902 Total V=0 0.756870D+28 27.879021 64.193818 Vib (Bot) 0.183571-151 -151.736197 -349.385506 Vib (Bot) 1 0.143874D+02 1.157983 2.666355 Vib (Bot) 2 0.893491D+01 0.951090 2.189966 Vib (Bot) 3 0.847255D+01 0.928014 2.136831 Vib (Bot) 4 0.625792D+01 0.796430 1.833849 Vib (Bot) 5 0.593774D+01 0.773621 1.781329 Vib (Bot) 6 0.439781D+01 0.643236 1.481106 Vib (Bot) 7 0.353044D+01 0.547829 1.261422 Vib (Bot) 8 0.314088D+01 0.497051 1.144502 Vib (Bot) 9 0.267949D+01 0.428053 0.985628 Vib (Bot) 10 0.240996D+01 0.382010 0.879612 Vib (Bot) 11 0.193336D+01 0.286313 0.659259 Vib (Bot) 12 0.143188D+01 0.155908 0.358990 Vib (Bot) 13 0.135904D+01 0.133232 0.306777 Vib (Bot) 14 0.128743D+01 0.109722 0.252645 Vib (Bot) 15 0.118458D+01 0.073563 0.169385 Vib (Bot) 16 0.108150D+01 0.034027 0.078350 Vib (Bot) 17 0.986096D+00 -0.006081 -0.014001 Vib (Bot) 18 0.916012D+00 -0.038099 -0.087726 Vib (Bot) 19 0.880345D+00 -0.055347 -0.127441 Vib (Bot) 20 0.776026D+00 -0.110124 -0.253569 Vib (Bot) 21 0.708460D+00 -0.149685 -0.344662 Vib (Bot) 22 0.680230D+00 -0.167344 -0.385324 Vib (Bot) 23 0.672469D+00 -0.172328 -0.396799 Vib (Bot) 24 0.657678D+00 -0.181986 -0.419039 Vib (Bot) 25 0.604855D+00 -0.218349 -0.502767 Vib (Bot) 26 0.549511D+00 -0.260024 -0.598727 Vib (Bot) 27 0.480735D+00 -0.318094 -0.732438 Vib (Bot) 28 0.464824D+00 -0.332712 -0.766097 Vib (Bot) 29 0.452494D+00 -0.344387 -0.792980 Vib (Bot) 30 0.439245D+00 -0.357293 -0.822698 Vib (Bot) 31 0.434396D+00 -0.362114 -0.833799 Vib (Bot) 32 0.399814D+00 -0.398142 -0.916756 Vib (Bot) 33 0.365541D+00 -0.437064 -1.006377 Vib (Bot) 34 0.358765D+00 -0.445190 -1.025087 Vib (Bot) 35 0.345914D+00 -0.461032 -1.061566 Vib (Bot) 36 0.297616D+00 -0.526343 -1.211951 Vib (Bot) 37 0.293381D+00 -0.532569 -1.226284 Vib (Bot) 38 0.271850D+00 -0.565671 -1.302506 Vib (Bot) 39 0.269506D+00 -0.569431 -1.311164 Vib (Bot) 40 0.267676D+00 -0.572390 -1.317978 Vib (Bot) 41 0.261560D+00 -0.582429 -1.341093 Vib (Bot) 42 0.254811D+00 -0.593781 -1.367232 Vib (V=0) 0.782074D+12 11.893248 27.385215 Vib (V=0) 1 0.148961D+02 1.173073 2.701100 Vib (V=0) 2 0.944889D+01 0.975381 2.245897 Vib (V=0) 3 0.898729D+01 0.953629 2.195811 Vib (V=0) 4 0.677787D+01 0.831093 1.913663 Vib (V=0) 5 0.645876D+01 0.810149 1.865437 Vib (V=0) 6 0.492614D+01 0.692507 1.594556 Vib (V=0) 7 0.406567D+01 0.609132 1.402578 Vib (V=0) 8 0.368043D+01 0.565898 1.303028 Vib (V=0) 9 0.322575D+01 0.508630 1.171164 Vib (V=0) 10 0.296129D+01 0.471480 1.085623 Vib (V=0) 11 0.249697D+01 0.397413 0.915077 Vib (V=0) 12 0.201667D+01 0.304635 0.701448 Vib (V=0) 13 0.194810D+01 0.289611 0.666853 Vib (V=0) 14 0.188111D+01 0.274414 0.631862 Vib (V=0) 15 0.178578D+01 0.251827 0.579853 Vib (V=0) 16 0.169149D+01 0.228269 0.525609 Vib (V=0) 17 0.160562D+01 0.205642 0.473507 Vib (V=0) 18 0.154359D+01 0.188532 0.434110 Vib (V=0) 19 0.151243D+01 0.179674 0.413715 Vib (V=0) 20 0.142316D+01 0.153252 0.352877 Vib (V=0) 21 0.136713D+01 0.135810 0.312714 Vib (V=0) 22 0.134422D+01 0.128471 0.295816 Vib (V=0) 23 0.133798D+01 0.126450 0.291163 Vib (V=0) 24 0.132616D+01 0.122596 0.282288 Vib (V=0) 25 0.128476D+01 0.108822 0.250572 Vib (V=0) 26 0.124294D+01 0.094451 0.217481 Vib (V=0) 27 0.119362D+01 0.076866 0.176989 Vib (V=0) 28 0.118269D+01 0.072870 0.167789 Vib (V=0) 29 0.117435D+01 0.069798 0.160717 Vib (V=0) 30 0.116553D+01 0.066525 0.153180 Vib (V=0) 31 0.116234D+01 0.065335 0.150439 Vib (V=0) 32 0.114020D+01 0.056980 0.131200 Vib (V=0) 33 0.111937D+01 0.048974 0.112767 Vib (V=0) 34 0.111540D+01 0.047429 0.109210 Vib (V=0) 35 0.110799D+01 0.044537 0.102551 Vib (V=0) 36 0.108187D+01 0.034176 0.078693 Vib (V=0) 37 0.107972D+01 0.033310 0.076699 Vib (V=0) 38 0.106912D+01 0.029028 0.066840 Vib (V=0) 39 0.106801D+01 0.028575 0.065796 Vib (V=0) 40 0.106714D+01 0.028222 0.064984 Vib (V=0) 41 0.106428D+01 0.027056 0.062300 Vib (V=0) 42 0.106119D+01 0.025791 0.059386 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.359206D+09 8.555343 19.699406 Rotational 0.269420D+08 7.430430 17.109197 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000952 0.000000258 0.000000930 2 9 0.000000371 -0.000001505 0.000000141 3 9 0.000006321 0.000000131 -0.000005059 4 8 0.000000505 -0.000004059 -0.000001414 5 7 -0.000011023 0.000002768 -0.000001586 6 7 0.000000801 0.000003849 0.000001947 7 7 0.000001518 -0.000004337 0.000009062 8 7 -0.000012889 0.000006480 -0.000005719 9 7 -0.000015330 0.000007440 -0.000012789 10 6 0.000004546 0.000005964 -0.000005140 11 6 -0.000014103 -0.000013596 0.000009117 12 6 0.000004383 -0.000002427 -0.000004030 13 6 -0.000015903 0.000000158 0.000000796 14 6 0.000029323 0.000004944 0.000004856 15 6 -0.000012090 -0.000000031 0.000001823 16 6 0.000009238 -0.000016272 0.000001334 17 6 -0.000002511 -0.000004491 -0.000000772 18 6 0.000000817 -0.000002291 0.000008371 19 6 0.000023619 -0.000010035 0.000018695 20 6 0.000004973 -0.000000480 -0.000003521 21 6 0.000005203 -0.000006242 -0.000003162 22 6 -0.000003453 0.000002845 -0.000016182 23 6 -0.000001708 -0.000000599 -0.000001897 24 6 -0.000013149 0.000006885 0.000002722 25 6 -0.000002969 0.000002297 0.000003124 26 6 0.000005442 -0.000001800 0.000003492 27 6 0.000013091 -0.000008370 -0.000004220 28 6 -0.000023206 0.000008914 0.000009907 29 6 0.000019120 -0.000002077 -0.000009705 30 6 -0.000003301 0.000001052 0.000008882 31 6 -0.000004786 0.000004373 -0.000008016 32 1 0.000000093 0.000002802 0.000002521 33 1 0.000000439 0.000004608 -0.000004961 34 1 0.000001028 0.000003825 -0.000002976 35 1 -0.000001599 0.000008965 -0.000002721 36 1 -0.000000769 -0.000002154 0.000000231 37 1 -0.000002678 0.000000299 0.000001431 38 1 0.000000510 -0.000001980 0.000002804 39 1 0.000003751 -0.000000762 0.000000250 40 1 0.000002226 -0.000000411 -0.000001300 41 1 -0.000002219 0.000005407 0.000001381 42 1 -0.000000066 0.000000356 0.000003191 43 1 -0.000002635 0.000000267 0.000000895 44 1 -0.000002985 0.000003454 -0.000002613 45 1 0.000000548 -0.000000874 0.000005324 46 1 0.000005186 0.000002843 0.000001865 47 1 0.000002751 -0.000004167 -0.000002514 48 1 0.000002618 -0.000002227 -0.000004797 ------------------------------------------------------------------- Cartesian Forces: Max 0.000029323 RMS 0.000007060 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000021294 RMS 0.000003790 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 --- 0.00171 0.00208 0.00234 0.00309 0.00374 Eigenvalues --- 0.00644 0.00790 0.00959 0.01422 0.01539 Eigenvalues --- 0.01548 0.01610 0.01734 0.01744 0.01811 Eigenvalues --- 0.01869 0.02017 0.02108 0.02284 0.02297 Eigenvalues --- 0.02317 0.02346 0.02371 0.02490 0.02586 Eigenvalues --- 0.02641 0.02751 0.02887 0.02938 0.03260 Eigenvalues --- 0.03571 0.03641 0.03774 0.04257 0.04319 Eigenvalues --- 0.04540 0.04551 0.04701 0.04853 0.05063 Eigenvalues --- 0.05267 0.05768 0.06102 0.06389 0.07217 Eigenvalues --- 0.07627 0.07786 0.08187 0.08394 0.09391 Eigenvalues --- 0.10321 0.10720 0.10937 0.11303 0.11505 Eigenvalues --- 0.11575 0.11719 0.11906 0.12013 0.12068 Eigenvalues --- 0.12687 0.13576 0.14625 0.15269 0.15939 Eigenvalues --- 0.16130 0.17380 0.17484 0.17642 0.17813 Eigenvalues --- 0.18028 0.18363 0.18627 0.19232 0.19271 Eigenvalues --- 0.19450 0.19523 0.19606 0.20765 0.21017 Eigenvalues --- 0.21612 0.22294 0.22332 0.23024 0.23331 Eigenvalues --- 0.24877 0.25725 0.25832 0.26334 0.27155 Eigenvalues --- 0.28692 0.28995 0.29457 0.30051 0.32797 Eigenvalues --- 0.33077 0.33090 0.33636 0.33643 0.33883 Eigenvalues --- 0.34194 0.34291 0.34638 0.35031 0.35652 Eigenvalues --- 0.35896 0.36073 0.36113 0.36280 0.36385 Eigenvalues --- 0.36752 0.36785 0.36822 0.37116 0.37494 Eigenvalues --- 0.37539 0.37748 0.38524 0.38828 0.41141 Eigenvalues --- 0.41549 0.42386 0.42727 0.44325 0.45284 Eigenvalues --- 0.45808 0.46043 0.46067 0.47103 0.47284 Eigenvalues --- 0.47727 0.48341 0.50674 0.50911 0.51857 Eigenvalues --- 0.56014 0.59763 1.21802 Angle between quadratic step and forces= 76.26 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00052894 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31006 0.00000 0.00000 0.00003 0.00003 3.31009 R2 3.26181 -0.00000 0.00000 -0.00000 -0.00000 3.26181 R3 2.58651 -0.00000 0.00000 -0.00000 -0.00000 2.58651 R4 2.56395 0.00001 0.00000 0.00003 0.00003 2.56399 R5 2.67230 0.00000 0.00000 0.00002 0.00002 2.67232 R6 1.84079 -0.00000 0.00000 -0.00001 -0.00001 1.84077 R7 2.56974 0.00001 0.00000 0.00002 0.00002 2.56976 R8 2.55310 -0.00001 0.00000 -0.00003 -0.00003 2.55308 R9 2.74720 -0.00001 0.00000 -0.00002 -0.00002 2.74718 R10 2.49725 0.00000 0.00000 0.00001 0.00001 2.49726 R11 2.57376 -0.00001 0.00000 -0.00003 -0.00003 2.57373 R12 2.49735 0.00001 0.00000 0.00002 0.00002 2.49736 R13 2.46039 -0.00001 0.00000 -0.00004 -0.00004 2.46035 R14 2.61547 0.00000 0.00000 0.00002 0.00002 2.61548 R15 2.18478 -0.00002 0.00000 -0.00002 -0.00002 2.18476 R16 2.03961 0.00000 0.00000 0.00001 0.00001 2.03962 R17 2.03853 0.00000 0.00000 0.00001 0.00001 2.03854 R18 2.95286 -0.00000 0.00000 -0.00000 -0.00000 2.95285 R19 2.05914 0.00000 0.00000 0.00001 0.00001 2.05915 R20 2.05721 0.00000 0.00000 0.00001 0.00001 2.05722 R21 2.97851 -0.00001 0.00000 -0.00010 -0.00010 2.97841 R22 2.89669 0.00000 0.00000 0.00001 0.00001 2.89671 R23 2.91447 0.00000 0.00000 0.00002 0.00002 2.91449 R24 2.85452 0.00000 0.00000 0.00002 0.00002 2.85453 R25 2.06221 0.00001 0.00000 0.00003 0.00003 2.06224 R26 2.06110 0.00000 0.00000 0.00001 0.00001 2.06111 R27 2.06354 0.00000 0.00000 -0.00000 -0.00000 2.06354 R28 2.06189 0.00000 0.00000 0.00001 0.00001 2.06190 R29 2.59055 -0.00000 0.00000 0.00000 0.00000 2.59055 R30 2.03714 0.00000 0.00000 0.00000 0.00000 2.03714 R31 2.78468 -0.00001 0.00000 -0.00002 -0.00002 2.78467 R32 2.70143 0.00001 0.00000 0.00002 0.00002 2.70145 R33 2.65358 -0.00001 0.00000 -0.00000 -0.00000 2.65358 R34 2.65183 -0.00001 0.00000 -0.00001 -0.00001 2.65182 R35 2.61929 -0.00001 0.00000 -0.00002 -0.00002 2.61926 R36 2.04662 0.00000 0.00000 0.00001 0.00001 2.04663 R37 2.65205 -0.00000 0.00000 -0.00000 -0.00000 2.65205 R38 2.04613 0.00000 0.00000 0.00001 0.00001 2.04614 R39 2.64947 -0.00000 0.00000 -0.00001 -0.00001 2.64946 R40 2.62197 -0.00000 0.00000 -0.00001 -0.00001 2.62196 R41 2.04626 0.00000 0.00000 0.00001 0.00001 2.04627 R42 2.04410 0.00000 0.00000 -0.00000 -0.00000 2.04410 R43 2.64300 0.00000 0.00000 0.00001 0.00001 2.64301 R44 2.63785 0.00001 0.00000 0.00002 0.00002 2.63787 R45 2.61664 -0.00000 0.00000 -0.00000 -0.00000 2.61663 R46 2.04160 -0.00000 0.00000 -0.00001 -0.00001 2.04159 R47 2.61682 -0.00001 0.00000 -0.00003 -0.00003 2.61679 R48 2.63091 0.00001 0.00000 0.00002 0.00002 2.63094 R49 2.04505 -0.00000 0.00000 -0.00001 -0.00001 2.04504 R50 2.61625 -0.00000 0.00000 -0.00001 -0.00001 2.61623 R51 2.04577 0.00000 0.00000 0.00000 0.00000 2.04577 A1 1.55859 0.00000 0.00000 -0.00000 -0.00000 1.55859 A2 1.87896 -0.00000 0.00000 -0.00002 -0.00002 1.87894 A3 1.90611 -0.00000 0.00000 -0.00000 -0.00000 1.90611 A4 2.11011 0.00001 0.00000 0.00002 0.00002 2.11014 A5 2.26696 -0.00001 0.00000 -0.00002 -0.00002 2.26694 A6 1.79309 0.00000 0.00000 0.00000 0.00000 1.79309 A7 1.79234 0.00001 0.00000 0.00001 0.00001 1.79235 A8 1.96830 0.00001 0.00000 0.00002 0.00002 1.96832 A9 2.00479 -0.00001 0.00000 -0.00001 -0.00001 2.00478 A10 2.12486 0.00000 0.00000 0.00000 0.00000 2.12486 A11 2.15352 0.00000 0.00000 0.00000 0.00000 2.15352 A12 1.92844 -0.00000 0.00000 -0.00000 -0.00000 1.92844 A13 2.14985 0.00001 0.00000 0.00006 0.00006 2.14991 A14 2.20486 -0.00001 0.00000 -0.00006 -0.00006 2.20480 A15 1.98714 -0.00000 0.00000 -0.00000 -0.00000 1.98714 A16 1.89704 -0.00000 0.00000 -0.00001 -0.00001 1.89703 A17 1.85030 0.00000 0.00000 -0.00001 -0.00001 1.85029 A18 1.92581 -0.00000 0.00000 -0.00001 -0.00001 1.92580 A19 1.90757 0.00000 0.00000 0.00001 0.00001 1.90758 A20 1.89258 0.00000 0.00000 0.00002 0.00002 1.89259 A21 1.91736 0.00000 0.00000 0.00001 0.00001 1.91736 A22 1.92532 0.00000 0.00000 0.00001 0.00001 1.92534 A23 1.86384 -0.00000 0.00000 -0.00003 -0.00003 1.86382 A24 1.90168 -0.00000 0.00000 -0.00002 -0.00002 1.90166 A25 1.92417 0.00000 0.00000 0.00002 0.00002 1.92419 A26 1.93141 -0.00000 0.00000 0.00000 0.00000 1.93141 A27 1.95828 -0.00000 0.00000 0.00002 0.00002 1.95831 A28 1.93574 0.00001 0.00000 0.00009 0.00009 1.93584 A29 1.87874 -0.00001 0.00000 -0.00007 -0.00007 1.87867 A30 1.91394 -0.00001 0.00000 -0.00006 -0.00006 1.91388 A31 1.89347 0.00001 0.00000 0.00003 0.00003 1.89350 A32 1.88126 -0.00000 0.00000 -0.00001 -0.00001 1.88125 A33 1.93355 -0.00001 0.00000 -0.00009 -0.00009 1.93346 A34 1.92090 0.00001 0.00000 0.00006 0.00006 1.92096 A35 1.93267 0.00000 0.00000 0.00004 0.00004 1.93271 A36 1.89331 0.00000 0.00000 -0.00000 -0.00000 1.89330 A37 1.89493 0.00000 0.00000 -0.00002 -0.00002 1.89491 A38 1.88733 -0.00000 0.00000 0.00001 0.00001 1.88735 A39 1.97895 -0.00000 0.00000 -0.00001 -0.00001 1.97894 A40 2.13264 -0.00000 0.00000 -0.00003 -0.00003 2.13261 A41 2.17139 0.00000 0.00000 0.00004 0.00004 2.17143 A42 1.93091 -0.00000 0.00000 0.00000 0.00000 1.93091 A43 2.10286 0.00000 0.00000 -0.00001 -0.00001 2.10285 A44 2.24917 0.00000 0.00000 0.00001 0.00001 2.24918 A45 1.98795 0.00000 0.00000 -0.00001 -0.00001 1.98794 A46 2.08960 -0.00000 0.00000 -0.00002 -0.00002 2.08958 A47 2.20551 0.00000 0.00000 0.00003 0.00003 2.20554 A48 2.11599 -0.00000 0.00000 -0.00000 -0.00000 2.11598 A49 2.09746 0.00000 0.00000 0.00002 0.00002 2.09748 A50 2.06973 -0.00000 0.00000 -0.00002 -0.00002 2.06971 A51 2.11128 -0.00000 0.00000 0.00001 0.00001 2.11129 A52 2.09827 0.00000 0.00000 0.00002 0.00002 2.09828 A53 2.07350 -0.00000 0.00000 -0.00002 -0.00002 2.07348 A54 2.09326 0.00000 0.00000 0.00002 0.00002 2.09328 A55 2.09888 -0.00000 0.00000 0.00000 0.00000 2.09888 A56 2.09101 -0.00000 0.00000 -0.00002 -0.00002 2.09099 A57 2.09645 0.00000 0.00000 0.00001 0.00001 2.09646 A58 2.09901 0.00000 0.00000 0.00002 0.00002 2.09903 A59 2.08772 -0.00001 0.00000 -0.00004 -0.00004 2.08769 A60 2.09425 0.00000 0.00000 0.00003 0.00003 2.09428 A61 2.09093 -0.00000 0.00000 -0.00002 -0.00002 2.09091 A62 2.09801 -0.00000 0.00000 -0.00001 -0.00001 2.09800 A63 2.11007 -0.00000 0.00000 -0.00000 -0.00000 2.11007 A64 2.08368 0.00000 0.00000 0.00002 0.00002 2.08371 A65 2.08941 -0.00000 0.00000 -0.00002 -0.00002 2.08939 A66 2.09936 0.00000 0.00000 0.00001 0.00001 2.09937 A67 2.14937 -0.00000 0.00000 -0.00001 -0.00001 2.14936 A68 2.03440 -0.00000 0.00000 -0.00000 -0.00000 2.03440 A69 2.09376 -0.00001 0.00000 -0.00003 -0.00003 2.09373 A70 2.08900 0.00000 0.00000 -0.00000 -0.00000 2.08900 A71 2.10043 0.00000 0.00000 0.00003 0.00003 2.10046 A72 2.06719 -0.00000 0.00000 -0.00002 -0.00002 2.06718 A73 2.07154 -0.00001 0.00000 -0.00003 -0.00003 2.07151 A74 2.14445 0.00001 0.00000 0.00005 0.00005 2.14450 A75 2.05736 -0.00000 0.00000 -0.00002 -0.00002 2.05733 A76 2.10411 0.00000 0.00000 0.00001 0.00001 2.10413 A77 2.12172 0.00000 0.00000 0.00001 0.00001 2.12173 A78 2.08014 -0.00000 0.00000 -0.00000 -0.00000 2.08014 A79 2.11872 0.00000 0.00000 0.00002 0.00002 2.11874 A80 2.08433 -0.00000 0.00000 -0.00002 -0.00002 2.08431 A81 2.08348 -0.00000 0.00000 -0.00001 -0.00001 2.08347 A82 2.04345 0.00000 0.00000 -0.00000 -0.00000 2.04345 A83 2.15626 0.00000 0.00000 0.00001 0.00001 2.15627 A84 3.14019 -0.00000 0.00000 -0.00002 -0.00002 3.14018 A85 3.14375 0.00000 0.00000 0.00007 0.00007 3.14382 D1 -0.00108 -0.00000 0.00000 -0.00005 -0.00005 -0.00113 D2 3.11990 -0.00000 0.00000 -0.00009 -0.00009 3.11980 D3 0.00730 0.00000 0.00000 0.00004 0.00004 0.00734 D4 -3.11232 0.00000 0.00000 -0.00004 -0.00004 -3.11235 D5 1.26856 -0.00000 0.00000 -0.00015 -0.00015 1.26841 D6 -0.82814 -0.00000 0.00000 -0.00014 -0.00014 -0.82829 D7 -2.92797 -0.00000 0.00000 -0.00014 -0.00014 -2.92810 D8 -0.00285 -0.00000 0.00000 0.00001 0.00001 -0.00285 D9 3.13981 -0.00000 0.00000 -0.00014 -0.00014 3.13967 D10 0.00199 0.00000 0.00000 -0.00001 -0.00001 0.00198 D11 -3.13199 -0.00000 0.00000 -0.00004 -0.00004 -3.13203 D12 -3.14080 0.00000 0.00000 0.00016 0.00016 -3.14064 D13 0.00840 0.00000 0.00000 0.00013 0.00013 0.00853 D14 -1.64827 -0.00000 0.00000 -0.00016 -0.00016 -1.64843 D15 2.48074 0.00000 0.00000 -0.00014 -0.00014 2.48060 D16 0.44938 0.00000 0.00000 -0.00015 -0.00015 0.44923 D17 1.49464 -0.00000 0.00000 -0.00034 -0.00034 1.49430 D18 -0.65953 -0.00000 0.00000 -0.00032 -0.00032 -0.65986 D19 -2.69089 -0.00000 0.00000 -0.00033 -0.00033 -2.69123 D20 0.00290 0.00000 0.00000 -0.00000 -0.00000 0.00290 D21 3.13755 -0.00000 0.00000 -0.00003 -0.00003 3.13752 D22 -0.00177 -0.00000 0.00000 -0.00001 -0.00001 -0.00177 D23 -3.13629 0.00000 0.00000 0.00002 0.00002 -3.13627 D24 -0.00021 -0.00000 0.00000 0.00001 0.00001 -0.00020 D25 3.13348 0.00000 0.00000 0.00004 0.00004 3.13353 D26 -0.00549 0.00000 0.00000 0.00005 0.00005 -0.00544 D27 -3.12593 0.00000 0.00000 0.00009 0.00009 -3.12584 D28 0.01144 0.00000 0.00000 -0.00002 -0.00002 0.01142 D29 3.13726 -0.00000 0.00000 -0.00002 -0.00002 3.13724 D30 0.92404 0.00000 0.00000 0.00005 0.00005 0.92409 D31 3.03504 0.00000 0.00000 0.00006 0.00006 3.03510 D32 -1.12538 0.00000 0.00000 0.00007 0.00007 -1.12532 D33 3.06250 -0.00000 0.00000 0.00003 0.00003 3.06253 D34 -1.10969 -0.00000 0.00000 0.00004 0.00004 -1.10965 D35 1.01307 -0.00000 0.00000 0.00005 0.00005 1.01312 D36 -1.14106 -0.00000 0.00000 0.00005 0.00005 -1.14101 D37 0.96994 0.00000 0.00000 0.00006 0.00006 0.97001 D38 3.09270 0.00000 0.00000 0.00007 0.00007 3.09277 D39 -1.07628 0.00000 0.00000 -0.00004 -0.00004 -1.07632 D40 1.07084 -0.00000 0.00000 -0.00005 -0.00005 1.07079 D41 3.12493 0.00000 0.00000 -0.00005 -0.00005 3.12488 D42 3.10079 0.00000 0.00000 -0.00005 -0.00005 3.10074 D43 -1.03528 -0.00000 0.00000 -0.00005 -0.00005 -1.03533 D44 1.01881 -0.00000 0.00000 -0.00005 -0.00005 1.01876 D45 0.98244 0.00000 0.00000 -0.00007 -0.00007 0.98237 D46 3.12956 -0.00000 0.00000 -0.00007 -0.00007 3.12948 D47 -1.09954 0.00000 0.00000 -0.00007 -0.00007 -1.09961 D48 -0.01690 -0.00000 0.00000 0.00004 0.00004 -0.01686 D49 3.13678 -0.00000 0.00000 0.00002 0.00002 3.13681 D50 2.06535 0.00000 0.00000 0.00005 0.00005 2.06540 D51 -1.06415 0.00000 0.00000 0.00003 0.00003 -1.06412 D52 -2.11282 -0.00000 0.00000 0.00005 0.00005 -2.11277 D53 1.04087 -0.00000 0.00000 0.00002 0.00002 1.04089 D54 1.02853 0.00000 0.00000 -0.00016 -0.00016 1.02837 D55 3.12234 0.00000 0.00000 -0.00018 -0.00018 3.12216 D56 -1.07504 0.00001 0.00000 -0.00010 -0.00010 -1.07514 D57 -1.13082 -0.00001 0.00000 -0.00025 -0.00025 -1.13107 D58 0.96299 -0.00001 0.00000 -0.00027 -0.00027 0.96272 D59 3.04880 -0.00000 0.00000 -0.00019 -0.00019 3.04861 D60 3.10186 -0.00000 0.00000 -0.00021 -0.00021 3.10164 D61 -1.08752 -0.00000 0.00000 -0.00024 -0.00024 -1.08776 D62 0.99829 0.00000 0.00000 -0.00015 -0.00015 0.99814 D63 2.32287 -0.00000 0.00000 0.00030 0.00030 2.32317 D64 -0.84166 -0.00000 0.00000 0.00025 0.00025 -0.84141 D65 -1.78782 0.00000 0.00000 0.00035 0.00035 -1.78747 D66 1.33084 0.00000 0.00000 0.00030 0.00030 1.33114 D67 0.27031 0.00000 0.00000 0.00034 0.00034 0.27065 D68 -2.89422 0.00000 0.00000 0.00029 0.00029 -2.89393 D69 -0.01199 -0.00000 0.00000 -0.00002 -0.00002 -0.01201 D70 -3.13657 -0.00000 0.00000 -0.00002 -0.00002 -3.13658 D71 3.10528 -0.00000 0.00000 0.00006 0.00006 3.10535 D72 -0.01930 0.00000 0.00000 0.00007 0.00007 -0.01923 D73 2.86636 0.00000 0.00000 0.00060 0.00060 2.86696 D74 -0.27869 0.00000 0.00000 0.00058 0.00058 -0.27812 D75 -0.29315 0.00000 0.00000 0.00059 0.00059 -0.29255 D76 2.84499 0.00000 0.00000 0.00057 0.00057 2.84556 D77 3.12670 -0.00000 0.00000 -0.00001 -0.00001 3.12669 D78 -0.03298 -0.00000 0.00000 0.00000 0.00000 -0.03298 D79 -0.01150 -0.00000 0.00000 0.00001 0.00001 -0.01148 D80 3.11201 -0.00000 0.00000 0.00003 0.00003 3.11204 D81 -3.12854 0.00000 0.00000 0.00001 0.00001 -3.12853 D82 0.00610 0.00000 0.00000 0.00000 0.00000 0.00610 D83 0.00969 0.00000 0.00000 -0.00001 -0.00001 0.00967 D84 -3.13886 -0.00000 0.00000 -0.00002 -0.00002 -3.13888 D85 0.00549 0.00000 0.00000 -0.00001 -0.00001 0.00548 D86 3.13770 0.00000 0.00000 0.00001 0.00001 3.13771 D87 -3.11827 0.00000 0.00000 -0.00002 -0.00002 -3.11830 D88 0.01394 0.00000 0.00000 -0.00000 -0.00000 0.01393 D89 3.14153 0.00000 0.00000 0.00003 0.00003 3.14156 D90 0.00251 0.00000 0.00000 0.00001 0.00001 0.00252 D91 0.00928 0.00000 0.00000 0.00001 0.00001 0.00929 D92 -3.12974 -0.00000 0.00000 -0.00001 -0.00001 -3.12975 D93 3.13988 -0.00000 0.00000 -0.00003 -0.00003 3.13986 D94 -0.00007 -0.00000 0.00000 -0.00002 -0.00002 -0.00009 D95 -0.00429 -0.00000 0.00000 -0.00000 -0.00000 -0.00430 D96 3.13894 0.00000 0.00000 -0.00000 -0.00000 3.13894 D97 -0.00191 0.00000 0.00000 0.00001 0.00001 -0.00190 D98 -3.13652 0.00000 0.00000 0.00001 0.00001 -3.13651 D99 3.13804 -0.00000 0.00000 0.00001 0.00001 3.13804 D100 0.00342 0.00000 0.00000 0.00001 0.00001 0.00343 D101 -3.13212 0.00000 0.00000 -0.00000 -0.00000 -3.13212 D102 0.00769 -0.00000 0.00000 -0.00006 -0.00006 0.00764 D103 -0.00185 0.00000 0.00000 0.00002 0.00002 -0.00183 D104 3.13797 -0.00000 0.00000 -0.00004 -0.00004 3.13793 D105 -0.00895 -0.00000 0.00000 -0.00001 -0.00001 -0.00896 D106 3.13221 -0.00000 0.00000 -0.00003 -0.00003 3.13218 D107 -3.13886 -0.00000 0.00000 -0.00003 -0.00003 -3.13890 D108 0.00229 -0.00000 0.00000 -0.00005 -0.00005 0.00224 D109 -3.14097 0.00000 0.00000 0.00001 0.00001 -3.14095 D110 0.00062 0.00000 0.00000 0.00003 0.00003 0.00065 D111 0.00242 0.00000 0.00000 0.00007 0.00007 0.00249 D112 -3.13918 0.00000 0.00000 0.00009 0.00009 -3.13909 D113 -3.14127 -0.00000 0.00000 -0.00003 -0.00003 -3.14130 D114 -0.00061 0.00000 0.00000 0.00000 0.00000 -0.00061 D115 0.00033 -0.00000 0.00000 -0.00005 -0.00005 0.00028 D116 3.14099 -0.00000 0.00000 -0.00002 -0.00002 3.14097 D117 0.00004 0.00000 0.00000 0.00002 0.00002 0.00005 D118 -3.14083 0.00000 0.00000 0.00004 0.00004 -3.14078 D119 -3.14061 -0.00000 0.00000 -0.00002 -0.00002 -3.14063 D120 0.00171 0.00000 0.00000 0.00001 0.00001 0.00172 D121 3.13976 0.00000 0.00000 0.00002 0.00002 3.13978 D122 -0.00141 0.00000 0.00000 0.00003 0.00003 -0.00137 D123 -0.00255 -0.00000 0.00000 -0.00001 -0.00001 -0.00256 D124 3.13947 0.00000 0.00000 0.00001 0.00001 3.13948 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.003041 0.001800 NO RMS Displacement 0.000529 0.001200 YES Predicted change in Energy=-1.266514D-08 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,16) 1.7516 -DE/DX = 0.0 ! ! R2 R(1,17) 1.7261 -DE/DX = 0.0 ! ! R3 R(2,31) 1.3687 -DE/DX = 0.0 ! ! R4 R(3,28) 1.3568 -DE/DX = 0.0 ! ! R5 R(4,13) 1.4141 -DE/DX = 0.0 ! ! R6 R(4,34) 0.9741 -DE/DX = 0.0 ! ! R7 R(5,6) 1.3599 -DE/DX = 0.0 ! ! R8 R(5,11) 1.351 -DE/DX = 0.0 ! ! R9 R(5,12) 1.4537 -DE/DX = 0.0 ! ! R10 R(6,10) 1.3215 -DE/DX = 0.0 ! ! R11 R(7,10) 1.362 -DE/DX = 0.0 ! ! R12 R(7,11) 1.3215 -DE/DX = 0.0 ! ! R13 R(8,16) 1.302 -DE/DX = 0.0 ! ! R14 R(8,18) 1.3841 -DE/DX = 0.0 ! ! R15 R(9,19) 1.1561 -DE/DX = 0.0 ! ! R16 R(10,32) 1.0793 -DE/DX = 0.0 ! ! R17 R(11,33) 1.0787 -DE/DX = 0.0 ! ! R18 R(12,13) 1.5626 -DE/DX = 0.0 ! ! R19 R(12,44) 1.0897 -DE/DX = 0.0 ! ! R20 R(12,45) 1.0886 -DE/DX = 0.0 ! ! R21 R(13,14) 1.5761 -DE/DX = 0.0 ! ! R22 R(13,26) 1.5329 -DE/DX = 0.0 ! ! R23 R(14,15) 1.5423 -DE/DX = 0.0 ! ! R24 R(14,16) 1.5106 -DE/DX = 0.0 ! ! R25 R(14,35) 1.0913 -DE/DX = 0.0 ! ! R26 R(15,46) 1.0907 -DE/DX = 0.0 ! ! R27 R(15,47) 1.092 -DE/DX = 0.0 ! ! R28 R(15,48) 1.0911 -DE/DX = 0.0 ! ! R29 R(17,18) 1.3709 -DE/DX = 0.0 ! ! R30 R(17,36) 1.078 -DE/DX = 0.0 ! ! R31 R(18,20) 1.4736 -DE/DX = 0.0 ! ! R32 R(19,23) 1.4295 -DE/DX = 0.0 ! ! R33 R(20,21) 1.4042 -DE/DX = 0.0 ! ! R34 R(20,25) 1.4033 -DE/DX = 0.0 ! ! R35 R(21,22) 1.3861 -DE/DX = 0.0 ! ! R36 R(21,37) 1.083 -DE/DX = 0.0 ! ! R37 R(22,23) 1.4034 -DE/DX = 0.0 ! ! R38 R(22,38) 1.0828 -DE/DX = 0.0 ! ! R39 R(23,24) 1.402 -DE/DX = 0.0 ! ! R40 R(24,25) 1.3875 -DE/DX = 0.0 ! ! R41 R(24,39) 1.0828 -DE/DX = 0.0 ! ! R42 R(25,40) 1.0817 -DE/DX = 0.0 ! ! R43 R(26,27) 1.3986 -DE/DX = 0.0 ! ! R44 R(26,31) 1.3959 -DE/DX = 0.0 ! ! R45 R(27,28) 1.3847 -DE/DX = 0.0 ! ! R46 R(27,41) 1.0804 -DE/DX = 0.0 ! ! R47 R(28,29) 1.3847 -DE/DX = 0.0 ! ! R48 R(29,30) 1.3922 -DE/DX = 0.0 ! ! R49 R(29,42) 1.0822 -DE/DX = 0.0 ! ! R50 R(30,31) 1.3845 -DE/DX = 0.0 ! ! R51 R(30,43) 1.0826 -DE/DX = 0.0 ! ! A1 A(16,1,17) 89.3004 -DE/DX = 0.0 ! ! A2 A(13,4,34) 107.6553 -DE/DX = 0.0 ! ! A3 A(6,5,11) 109.2118 -DE/DX = 0.0 ! ! A4 A(6,5,12) 120.9019 -DE/DX = 0.0 ! ! A5 A(11,5,12) 129.8863 -DE/DX = 0.0 ! ! A6 A(5,6,10) 102.7366 -DE/DX = 0.0 ! ! A7 A(10,7,11) 102.6944 -DE/DX = 0.0 ! ! A8 A(16,8,18) 112.7767 -DE/DX = 0.0 ! ! A9 A(6,10,7) 114.8654 -DE/DX = 0.0 ! ! A10 A(6,10,32) 121.7455 -DE/DX = 0.0 ! ! A11 A(7,10,32) 123.3878 -DE/DX = 0.0 ! ! A12 A(5,11,7) 110.4916 -DE/DX = 0.0 ! ! A13 A(5,11,33) 123.1809 -DE/DX = 0.0 ! ! A14 A(7,11,33) 126.326 -DE/DX = 0.0 ! ! A15 A(5,12,13) 113.8547 -DE/DX = 0.0 ! ! A16 A(5,12,44) 108.6918 -DE/DX = 0.0 ! ! A17 A(5,12,45) 106.014 -DE/DX = 0.0 ! ! A18 A(13,12,44) 110.3404 -DE/DX = 0.0 ! ! A19 A(13,12,45) 109.2966 -DE/DX = 0.0 ! ! A20 A(44,12,45) 108.4376 -DE/DX = 0.0 ! ! A21 A(4,13,12) 109.8569 -DE/DX = 0.0 ! ! A22 A(4,13,14) 110.3136 -DE/DX = 0.0 ! ! A23 A(4,13,26) 106.7887 -DE/DX = 0.0 ! ! A24 A(12,13,14) 108.9571 -DE/DX = 0.0 ! ! A25 A(12,13,26) 110.2479 -DE/DX = 0.0 ! ! A26 A(14,13,26) 110.6617 -DE/DX = 0.0 ! ! A27 A(13,14,15) 112.2026 -DE/DX = 0.0 ! ! A28 A(13,14,16) 110.9153 -DE/DX = 0.0 ! ! A29 A(13,14,35) 107.6399 -DE/DX = 0.0 ! ! A30 A(15,14,16) 109.6572 -DE/DX = 0.0 ! ! A31 A(15,14,35) 108.4894 -DE/DX = 0.0 ! ! A32 A(16,14,35) 107.7876 -DE/DX = 0.0 ! ! A33 A(14,15,46) 110.7789 -DE/DX = 0.0 ! ! A34 A(14,15,47) 110.0627 -DE/DX = 0.0 ! ! A35 A(14,15,48) 110.7364 -DE/DX = 0.0 ! ! A36 A(46,15,47) 108.4783 -DE/DX = 0.0 ! ! A37 A(46,15,48) 108.5701 -DE/DX = 0.0 ! ! A38 A(47,15,48) 108.1369 -DE/DX = 0.0 ! ! A39 A(1,16,8) 113.3851 -DE/DX = 0.0 ! ! A40 A(1,16,14) 122.1896 -DE/DX = 0.0 ! ! A41 A(8,16,14) 124.4138 -DE/DX = 0.0 ! ! A42 A(1,17,18) 110.6332 -DE/DX = 0.0 ! ! A43 A(1,17,36) 120.4842 -DE/DX = 0.0 ! ! A44 A(18,17,36) 128.8684 -DE/DX = 0.0 ! ! A45 A(8,18,17) 113.9006 -DE/DX = 0.0 ! ! A46 A(8,18,20) 119.7242 -DE/DX = 0.0 ! ! A47 A(17,18,20) 126.3681 -DE/DX = 0.0 ! ! A48 A(18,20,21) 121.2369 -DE/DX = 0.0 ! ! A49 A(18,20,25) 120.177 -DE/DX = 0.0 ! ! A50 A(21,20,25) 118.5858 -DE/DX = 0.0 ! ! A51 A(20,21,22) 120.9678 -DE/DX = 0.0 ! ! A52 A(20,21,37) 120.2227 -DE/DX = 0.0 ! ! A53 A(22,21,37) 118.8016 -DE/DX = 0.0 ! ! A54 A(21,22,23) 119.936 -DE/DX = 0.0 ! ! A55 A(21,22,38) 120.2569 -DE/DX = 0.0 ! ! A56 A(23,22,38) 119.805 -DE/DX = 0.0 ! ! A57 A(19,23,22) 120.1183 -DE/DX = 0.0 ! ! A58 A(19,23,24) 120.2658 -DE/DX = 0.0 ! ! A59 A(22,23,24) 119.6157 -DE/DX = 0.0 ! ! A60 A(23,24,25) 119.9931 -DE/DX = 0.0 ! ! A61 A(23,24,39) 119.8004 -DE/DX = 0.0 ! ! A62 A(25,24,39) 120.2064 -DE/DX = 0.0 ! ! A63 A(20,25,24) 120.8983 -DE/DX = 0.0 ! ! A64 A(20,25,40) 119.3875 -DE/DX = 0.0 ! ! A65 A(24,25,40) 119.713 -DE/DX = 0.0 ! ! A66 A(13,26,27) 120.285 -DE/DX = 0.0 ! ! A67 A(13,26,31) 123.1494 -DE/DX = 0.0 ! ! A68 A(27,26,31) 116.5623 -DE/DX = 0.0 ! ! A69 A(26,27,28) 119.9619 -DE/DX = 0.0 ! ! A70 A(26,27,41) 119.6906 -DE/DX = 0.0 ! ! A71 A(28,27,41) 120.3474 -DE/DX = 0.0 ! ! A72 A(3,28,27) 118.4404 -DE/DX = 0.0 ! ! A73 A(3,28,29) 118.6886 -DE/DX = 0.0 ! ! A74 A(27,28,29) 122.871 -DE/DX = 0.0 ! ! A75 A(28,29,30) 117.8766 -DE/DX = 0.0 ! ! A76 A(28,29,42) 120.5575 -DE/DX = 0.0 ! ! A77 A(30,29,42) 121.5659 -DE/DX = 0.0 ! ! A78 A(29,30,31) 119.1831 -DE/DX = 0.0 ! ! A79 A(29,30,43) 121.3947 -DE/DX = 0.0 ! ! A80 A(31,30,43) 119.4222 -DE/DX = 0.0 ! ! A81 A(2,31,26) 119.374 -DE/DX = 0.0 ! ! A82 A(2,31,30) 117.0809 -DE/DX = 0.0 ! ! A83 A(26,31,30) 123.5451 -DE/DX = 0.0 ! ! A84 L(9,19,23,38,-1) 179.9189 -DE/DX = 0.0 ! ! A85 L(9,19,23,38,-2) 180.1276 -DE/DX = 0.0 ! ! D1 D(17,1,16,8) -0.0648 -DE/DX = 0.0 ! ! D2 D(17,1,16,14) 178.7515 -DE/DX = 0.0 ! ! D3 D(16,1,17,18) 0.4207 -DE/DX = 0.0 ! ! D4 D(16,1,17,36) -178.3248 -DE/DX = 0.0 ! ! D5 D(34,4,13,12) 72.6744 -DE/DX = 0.0 ! ! D6 D(34,4,13,14) -47.4574 -DE/DX = 0.0 ! ! D7 D(34,4,13,26) -167.7679 -DE/DX = 0.0 ! ! D8 D(11,5,6,10) -0.1631 -DE/DX = 0.0 ! ! D9 D(12,5,6,10) 179.8897 -DE/DX = 0.0 ! ! D10 D(6,5,11,7) 0.1135 -DE/DX = 0.0 ! ! D11 D(6,5,11,33) -179.4524 -DE/DX = 0.0 ! ! D12 D(12,5,11,7) -179.9456 -DE/DX = 0.0 ! ! D13 D(12,5,11,33) 0.4885 -DE/DX = 0.0 ! ! D14 D(6,5,12,13) -94.448 -DE/DX = 0.0 ! ! D15 D(6,5,12,44) 142.1281 -DE/DX = 0.0 ! ! D16 D(6,5,12,45) 25.7391 -DE/DX = 0.0 ! ! D17 D(11,5,12,13) 85.617 -DE/DX = 0.0 ! ! D18 D(11,5,12,44) -37.8069 -DE/DX = 0.0 ! ! D19 D(11,5,12,45) -154.1959 -DE/DX = 0.0 ! ! D20 D(5,6,10,7) 0.1661 -DE/DX = 0.0 ! ! D21 D(5,6,10,32) 179.7668 -DE/DX = 0.0 ! ! D22 D(11,7,10,6) -0.1016 -DE/DX = 0.0 ! ! D23 D(11,7,10,32) -179.695 -DE/DX = 0.0 ! ! D24 D(10,7,11,5) -0.0112 -DE/DX = 0.0 ! ! D25 D(10,7,11,33) 179.5378 -DE/DX = 0.0 ! ! D26 D(18,8,16,1) -0.3116 -DE/DX = 0.0 ! ! D27 D(18,8,16,14) -179.0973 -DE/DX = 0.0 ! ! D28 D(16,8,18,17) 0.6545 -DE/DX = 0.0 ! ! D29 D(16,8,18,20) 179.7504 -DE/DX = 0.0 ! ! D30 D(5,12,13,4) 52.9466 -DE/DX = 0.0 ! ! D31 D(5,12,13,14) 173.8987 -DE/DX = 0.0 ! ! D32 D(5,12,13,26) -64.4759 -DE/DX = 0.0 ! ! D33 D(44,12,13,4) 175.4698 -DE/DX = 0.0 ! ! D34 D(44,12,13,14) -63.5781 -DE/DX = 0.0 ! ! D35 D(44,12,13,26) 58.0473 -DE/DX = 0.0 ! ! D36 D(45,12,13,4) -65.3749 -DE/DX = 0.0 ! ! D37 D(45,12,13,14) 55.5772 -DE/DX = 0.0 ! ! D38 D(45,12,13,26) 177.2026 -DE/DX = 0.0 ! ! D39 D(4,13,14,15) -61.6687 -DE/DX = 0.0 ! ! D40 D(4,13,14,16) 61.3519 -DE/DX = 0.0 ! ! D41 D(4,13,14,35) 179.0426 -DE/DX = 0.0 ! ! D42 D(12,13,14,15) 177.6592 -DE/DX = 0.0 ! ! D43 D(12,13,14,16) -59.3202 -DE/DX = 0.0 ! ! D44 D(12,13,14,35) 58.3705 -DE/DX = 0.0 ! ! D45 D(26,13,14,15) 56.2857 -DE/DX = 0.0 ! ! D46 D(26,13,14,16) 179.3063 -DE/DX = 0.0 ! ! D47 D(26,13,14,35) -63.0031 -DE/DX = 0.0 ! ! D48 D(4,13,26,27) -0.966 -DE/DX = 0.0 ! ! D49 D(4,13,26,31) 179.7257 -DE/DX = 0.0 ! ! D50 D(12,13,26,27) 118.3388 -DE/DX = 0.0 ! ! D51 D(12,13,26,31) -60.9695 -DE/DX = 0.0 ! ! D52 D(14,13,26,27) -121.053 -DE/DX = 0.0 ! ! D53 D(14,13,26,31) 59.6387 -DE/DX = 0.0 ! ! D54 D(13,14,15,46) 58.9213 -DE/DX = 0.0 ! ! D55 D(13,14,15,47) 178.8863 -DE/DX = 0.0 ! ! D56 D(13,14,15,48) -61.6007 -DE/DX = 0.0 ! ! D57 D(16,14,15,46) -64.8053 -DE/DX = 0.0 ! ! D58 D(16,14,15,47) 55.1597 -DE/DX = 0.0 ! ! D59 D(16,14,15,48) 174.6727 -DE/DX = 0.0 ! ! D60 D(35,14,15,46) 177.711 -DE/DX = 0.0 ! ! D61 D(35,14,15,47) -62.324 -DE/DX = 0.0 ! ! D62 D(35,14,15,48) 57.189 -DE/DX = 0.0 ! ! D63 D(13,14,16,1) 133.1078 -DE/DX = 0.0 ! ! D64 D(13,14,16,8) -48.2092 -DE/DX = 0.0 ! ! D65 D(15,14,16,1) -102.4144 -DE/DX = 0.0 ! ! D66 D(15,14,16,8) 76.2686 -DE/DX = 0.0 ! ! D67 D(35,14,16,1) 15.5072 -DE/DX = 0.0 ! ! D68 D(35,14,16,8) -165.8099 -DE/DX = 0.0 ! ! D69 D(1,17,18,8) -0.6882 -DE/DX = 0.0 ! ! D70 D(1,17,18,20) -179.7131 -DE/DX = 0.0 ! ! D71 D(36,17,18,8) 177.9233 -DE/DX = 0.0 ! ! D72 D(36,17,18,20) -1.1016 -DE/DX = 0.0 ! ! D73 D(8,18,20,21) 164.2644 -DE/DX = 0.0 ! ! D74 D(8,18,20,25) -15.9348 -DE/DX = 0.0 ! ! D75 D(17,18,20,21) -16.7621 -DE/DX = 0.0 ! ! D76 D(17,18,20,25) 163.0386 -DE/DX = 0.0 ! ! D77 D(18,20,21,22) 179.146 -DE/DX = 0.0 ! ! D78 D(18,20,21,37) -1.8894 -DE/DX = 0.0 ! ! D79 D(25,20,21,22) -0.6578 -DE/DX = 0.0 ! ! D80 D(25,20,21,37) 178.3068 -DE/DX = 0.0 ! ! D81 D(18,20,25,24) -179.2518 -DE/DX = 0.0 ! ! D82 D(18,20,25,40) 0.3496 -DE/DX = 0.0 ! ! D83 D(21,20,25,24) 0.5542 -DE/DX = 0.0 ! ! D84 D(21,20,25,40) -179.8444 -DE/DX = 0.0 ! ! D85 D(20,21,22,23) 0.3139 -DE/DX = 0.0 ! ! D86 D(20,21,22,38) 179.7773 -DE/DX = 0.0 ! ! D87 D(37,21,22,23) -178.6651 -DE/DX = 0.0 ! ! D88 D(37,21,22,38) 0.7983 -DE/DX = 0.0 ! ! D89 D(21,22,23,19) 179.9979 -DE/DX = 0.0 ! ! D90 D(21,22,23,24) 0.1443 -DE/DX = 0.0 ! ! D91 D(38,22,23,19) 0.532 -DE/DX = 0.0 ! ! D92 D(38,22,23,24) -179.3216 -DE/DX = 0.0 ! ! D93 D(19,23,24,25) 179.9005 -DE/DX = 0.0 ! ! D94 D(19,23,24,39) -0.0053 -DE/DX = 0.0 ! ! D95 D(22,23,24,25) -0.2461 -DE/DX = 0.0 ! ! D96 D(22,23,24,39) 179.8481 -DE/DX = 0.0 ! ! D97 D(23,24,25,20) -0.1087 -DE/DX = 0.0 ! ! D98 D(23,24,25,40) -179.7088 -DE/DX = 0.0 ! ! D99 D(39,24,25,20) 179.7967 -DE/DX = 0.0 ! ! D100 D(39,24,25,40) 0.1966 -DE/DX = 0.0 ! ! D101 D(13,26,27,28) -179.4573 -DE/DX = 0.0 ! ! D102 D(13,26,27,41) 0.4375 -DE/DX = 0.0 ! ! D103 D(31,26,27,28) -0.1047 -DE/DX = 0.0 ! ! D104 D(31,26,27,41) 179.79 -DE/DX = 0.0 ! ! D105 D(13,26,31,2) -0.5134 -DE/DX = 0.0 ! ! D106 D(13,26,31,30) 179.4606 -DE/DX = 0.0 ! ! D107 D(27,26,31,2) -179.8457 -DE/DX = 0.0 ! ! D108 D(27,26,31,30) 0.1284 -DE/DX = 0.0 ! ! D109 D(26,27,28,3) -179.9635 -DE/DX = 0.0 ! ! D110 D(26,27,28,29) 0.0372 -DE/DX = 0.0 ! ! D111 D(41,27,28,3) 0.1425 -DE/DX = 0.0 ! ! D112 D(41,27,28,29) -179.8569 -DE/DX = 0.0 ! ! D113 D(3,28,29,30) -179.9832 -DE/DX = 0.0 ! ! D114 D(3,28,29,42) -0.0348 -DE/DX = 0.0 ! ! D115 D(27,28,29,30) 0.0162 -DE/DX = 0.0 ! ! D116 D(27,28,29,42) 179.9646 -DE/DX = 0.0 ! ! D117 D(28,29,30,31) 0.0031 -DE/DX = 0.0 ! ! D118 D(28,29,30,43) -179.9536 -DE/DX = 0.0 ! ! D119 D(42,29,30,31) -179.9448 -DE/DX = 0.0 ! ! D120 D(42,29,30,43) 0.0985 -DE/DX = 0.0 ! ! D121 D(29,30,31,2) 179.8959 -DE/DX = 0.0 ! ! D122 D(29,30,31,26) -0.0787 -DE/DX = 0.0 ! ! D123 D(43,30,31,2) -0.1465 -DE/DX = 0.0 ! ! D124 D(43,30,31,26) 179.8789 -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 0.406931D+01 0.103432D+02 0.345011D+02 x -0.390797D+01 -0.993308D+01 -0.331332D+02 y 0.202925D+00 0.515784D+00 0.172047D+01 z -0.111619D+01 -0.283706D+01 -0.946342D+01 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 0.364298D+03 0.539834D+02 0.600646D+02 aniso 0.222282D+03 0.329388D+02 0.366494D+02 xx 0.377460D+03 0.559339D+02 0.622348D+02 yx -0.506084D+02 -0.749940D+01 -0.834421D+01 yy 0.287751D+03 0.426403D+02 0.474438D+02 zx 0.427886D+02 0.634061D+01 0.705488D+01 zy -0.839796D+02 -0.124445D+02 -0.138464D+02 zz 0.427682D+03 0.633760D+02 0.705153D+02 ---------------------------------------------------------------------- Dipole orientation: 16 -13.18771872 -15.59688954 2.60063347 9 -5.24892856 -20.48145941 3.25734292 9 2.06035733 -17.75068099 -3.43548126 8 -6.91093898 -16.44961890 -3.53954397 7 -7.83648151 -21.82339696 -3.57741430 7 -9.02753614 -21.63117848 -5.84634056 7 -6.00313827 -24.64682622 -6.00357757 7 -11.54055046 -14.47602991 -1.81587764 7 -19.50725196 -9.05954644 -12.58305041 6 -7.86061053 -23.35298872 -7.22833571 6 -6.04410146 -23.63593204 -3.72034484 6 -8.55602847 -20.21990335 -1.46597777 6 -6.92560785 -17.77063466 -1.21664035 6 -8.07003274 -16.06151943 0.93759434 6 -6.49907988 -13.64667744 1.37893381 6 -10.77261988 -15.35510413 0.34999983 6 -15.29615987 -14.42410818 0.40553696 6 -14.10158699 -13.94591228 -1.84285694 6 -18.59678084 -9.89211520 -10.77995701 6 -15.27605049 -12.92500042 -4.15214889 6 -17.90930236 -12.94144678 -4.47957396 6 -19.00483790 -11.94829468 -6.64154177 6 -17.47470888 -10.91825514 -8.54708586 6 -14.84201031 -10.90752784 -8.24962679 6 -13.76450385 -11.90281460 -6.07635687 6 -4.17353141 -18.45426995 -0.62540921 6 -2.24417389 -17.78634602 -2.30377180 6 0.23502073 -18.42884864 -1.76751871 6 0.92899629 -19.73101045 0.39361402 6 -0.96972612 -20.41170923 2.08275663 6 -3.44769495 -19.76860993 1.54344630 1 -8.37120781 -23.69438341 -9.17326379 1 -4.85185800 -24.15216499 -2.14946438 1 -8.57135666 -15.68550074 -3.75779495 1 -8.07213008 -17.16749662 2.67815185 1 -17.24842767 -14.12519044 0.90476594 1 -19.12007323 -13.76491108 -3.04967844 1 -21.03743862 -11.97844924 -6.87449123 1 -13.65580466 -10.11840910 -9.71843638 1 -11.73288462 -11.88210582 -5.85175058 1 -2.69962376 -16.77246536 -4.01629630 1 2.88937501 -20.19789328 0.74169400 1 -0.54807271 -21.43033337 3.80606036 1 -8.45497106 -21.32658478 0.26754403 1 -10.51939887 -19.69931853 -1.79198981 1 -6.38680278 -12.52202340 -0.34462878 1 -7.36882147 -12.49641671 2.85495953 1 -4.58445016 -14.12097968 1.97945452 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.406931D+01 0.103432D+02 0.345011D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.406931D+01 0.103432D+02 0.345011D+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 0.364298D+03 0.539834D+02 0.600646D+02 aniso 0.222282D+03 0.329388D+02 0.366494D+02 xx 0.405960D+03 0.601571D+02 0.669338D+02 yx -0.595859D+02 -0.882972D+01 -0.982439D+01 yy 0.276231D+03 0.409331D+02 0.455443D+02 zx 0.552988D+02 0.819444D+01 0.911755D+01 zy -0.635515D+02 -0.941737D+01 -0.104782D+02 zz 0.410703D+03 0.608599D+02 0.677158D+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,-2.9392661378,8. 0437704741,6.736050277\F,-2.0153502174,10.798740384,2.735160294\F,2.40 01015107,9.3252429684,-0.0799921299\O,1.1156645243,8.4569328867,4.4599 608464\N,1.1064820818,11.2756585316,5.0776213991\N,2.0816084055,11.090 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Elapsed time: 0 days 6 hours 13 minutes 14.3 seconds. File lengths (MBytes): RWF= 2765 Int= 0 D2E= 0 Chk= 67 Scr= 1 Normal termination of Gaussian 16 at Fri Feb 16 22:18:55 2024.