Entering Gaussian System, Link 0=g16 Input=Isavuconazole_GALJUC_2113413_B3LYP_6311Gdp_opt_acetone.com Output=Isavuconazole_GALJUC_2113413_B3LYP_6311Gdp_opt_acetone.log Initial command: /opt/g16/l1.exe "/tmp/Gau-74640.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= 74642. 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 14-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=acetone) ----------------------------------------------------------------- 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=19,74=-5/1,2,3; 4//1; 5/5=2,38=5,53=19/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/30=1/1,2,3,16; 1/18=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=19,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=19/2; 7/30=1/1,2,3,16; 1/18=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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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 = 0.02172 SCF Done: E(RB3LYP) = -1795.82590426 A.U. after 16 cycles NFock= 16 Conv=0.28D-08 -V/T= 2.0034 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.90332 -24.70897 -24.70369 -19.13649 -14.41367 Alpha occ. eigenvalues -- -14.35128 -14.33917 -14.32939 -14.32009 -10.27860 Alpha occ. eigenvalues -- -10.27476 -10.27362 -10.26286 -10.24972 -10.23532 Alpha occ. eigenvalues -- -10.23312 -10.23049 -10.23010 -10.22910 -10.22190 Alpha occ. eigenvalues -- -10.21780 -10.21658 -10.21486 -10.20763 -10.20717 Alpha occ. eigenvalues -- -10.20400 -10.20225 -10.20027 -10.19937 -10.19767 Alpha occ. eigenvalues -- -10.17387 -7.98940 -5.95204 -5.94834 -5.94577 Alpha occ. eigenvalues -- -1.24515 -1.24308 -1.09526 -1.05354 -0.99332 Alpha occ. eigenvalues -- -0.93191 -0.92196 -0.89407 -0.89240 -0.85980 Alpha occ. eigenvalues -- -0.83707 -0.82214 -0.81317 -0.79072 -0.77774 Alpha occ. eigenvalues -- -0.77240 -0.75492 -0.74311 -0.68916 -0.67345 Alpha occ. eigenvalues -- -0.65727 -0.64931 -0.64077 -0.64040 -0.62153 Alpha occ. eigenvalues -- -0.61064 -0.60427 -0.57485 -0.57353 -0.55928 Alpha occ. eigenvalues -- -0.55399 -0.55068 -0.53516 -0.53021 -0.51165 Alpha occ. eigenvalues -- -0.50552 -0.49472 -0.49359 -0.48572 -0.48323 Alpha occ. eigenvalues -- -0.47560 -0.47175 -0.46330 -0.45729 -0.45566 Alpha occ. eigenvalues -- -0.44829 -0.44699 -0.44537 -0.44109 -0.43749 Alpha occ. eigenvalues -- -0.43100 -0.42011 -0.41612 -0.41538 -0.40403 Alpha occ. eigenvalues -- -0.39672 -0.39196 -0.39089 -0.38473 -0.38082 Alpha occ. eigenvalues -- -0.37606 -0.37427 -0.36745 -0.36551 -0.35537 Alpha occ. eigenvalues -- -0.35255 -0.34883 -0.31683 -0.31126 -0.30581 Alpha occ. eigenvalues -- -0.30012 -0.29923 -0.29824 -0.28403 -0.28158 Alpha occ. eigenvalues -- -0.27744 -0.26175 -0.24532 Alpha virt. eigenvalues -- -0.08046 -0.05136 -0.04256 -0.03420 -0.02530 Alpha virt. eigenvalues -- -0.01825 -0.01276 -0.00879 -0.00046 0.00379 Alpha virt. eigenvalues -- 0.00721 0.00800 0.01071 0.01156 0.01388 Alpha virt. eigenvalues -- 0.02074 0.02258 0.02364 0.02617 0.02849 Alpha virt. eigenvalues -- 0.02983 0.03412 0.03968 0.04284 0.04450 Alpha virt. eigenvalues -- 0.05071 0.05180 0.05436 0.05549 0.06063 Alpha virt. eigenvalues -- 0.06196 0.06439 0.07022 0.07201 0.07359 Alpha virt. eigenvalues -- 0.07687 0.07925 0.08267 0.08388 0.08739 Alpha virt. eigenvalues -- 0.09107 0.09246 0.09823 0.09910 0.10022 Alpha virt. eigenvalues -- 0.10297 0.10400 0.10621 0.10817 0.11082 Alpha virt. eigenvalues -- 0.11308 0.11600 0.11807 0.12042 0.12136 Alpha virt. eigenvalues -- 0.12412 0.12579 0.12738 0.12791 0.12981 Alpha virt. eigenvalues -- 0.13047 0.13299 0.13440 0.13529 0.13668 Alpha virt. eigenvalues -- 0.13950 0.14081 0.14362 0.14540 0.14891 Alpha virt. eigenvalues -- 0.14971 0.15062 0.15459 0.15560 0.15797 Alpha virt. eigenvalues -- 0.15972 0.16256 0.16303 0.16476 0.16786 Alpha virt. eigenvalues -- 0.17094 0.17266 0.17370 0.17638 0.17949 Alpha virt. eigenvalues -- 0.18372 0.18544 0.18667 0.18785 0.18880 Alpha virt. eigenvalues -- 0.19182 0.19366 0.19836 0.19950 0.20212 Alpha virt. eigenvalues -- 0.20505 0.20598 0.20795 0.20990 0.21197 Alpha virt. eigenvalues -- 0.21774 0.21977 0.22061 0.22332 0.22583 Alpha virt. eigenvalues -- 0.22824 0.22990 0.23260 0.23479 0.23657 Alpha virt. eigenvalues -- 0.24228 0.24381 0.24414 0.24534 0.24911 Alpha virt. eigenvalues -- 0.25028 0.25267 0.25364 0.25617 0.25823 Alpha virt. eigenvalues -- 0.26201 0.26346 0.26475 0.26709 0.26859 Alpha virt. eigenvalues -- 0.27134 0.27205 0.27352 0.27581 0.27891 Alpha virt. eigenvalues -- 0.28042 0.28281 0.28345 0.28870 0.29008 Alpha virt. eigenvalues -- 0.29250 0.29439 0.29648 0.29934 0.30180 Alpha virt. eigenvalues -- 0.30445 0.30681 0.30962 0.31152 0.31501 Alpha virt. eigenvalues -- 0.31655 0.31829 0.32244 0.32505 0.32884 Alpha virt. eigenvalues -- 0.33030 0.33329 0.33703 0.33849 0.34311 Alpha virt. eigenvalues -- 0.34531 0.34758 0.35207 0.35351 0.35674 Alpha virt. eigenvalues -- 0.36143 0.36385 0.36615 0.36869 0.37120 Alpha virt. eigenvalues -- 0.37638 0.37899 0.38305 0.38785 0.39099 Alpha virt. eigenvalues -- 0.39353 0.39996 0.40428 0.41046 0.41312 Alpha virt. eigenvalues -- 0.41487 0.41988 0.42377 0.42677 0.42958 Alpha virt. eigenvalues -- 0.43531 0.44151 0.44585 0.44806 0.45215 Alpha virt. eigenvalues -- 0.45715 0.46216 0.46314 0.47001 0.47690 Alpha virt. eigenvalues -- 0.48056 0.48826 0.49279 0.50141 0.50748 Alpha virt. eigenvalues -- 0.51176 0.52269 0.52427 0.53010 0.53799 Alpha virt. eigenvalues -- 0.54150 0.54497 0.55000 0.55380 0.55644 Alpha virt. eigenvalues -- 0.56821 0.57088 0.57368 0.57941 0.58296 Alpha virt. eigenvalues -- 0.58654 0.58857 0.59131 0.59741 0.60065 Alpha virt. eigenvalues -- 0.60166 0.60939 0.61053 0.61670 0.61970 Alpha virt. eigenvalues -- 0.62130 0.63212 0.63377 0.63524 0.63765 Alpha virt. eigenvalues -- 0.64451 0.64785 0.65040 0.65675 0.66209 Alpha virt. eigenvalues -- 0.66313 0.66569 0.67070 0.67336 0.68243 Alpha virt. eigenvalues -- 0.68533 0.69025 0.69551 0.69972 0.70303 Alpha virt. eigenvalues -- 0.70481 0.71228 0.71843 0.72168 0.72497 Alpha virt. eigenvalues -- 0.72575 0.73485 0.74256 0.74760 0.75028 Alpha virt. eigenvalues -- 0.75592 0.76328 0.76457 0.76920 0.76939 Alpha virt. eigenvalues -- 0.77215 0.77965 0.78193 0.78708 0.79175 Alpha virt. eigenvalues -- 0.79790 0.80448 0.80881 0.81072 0.81823 Alpha virt. eigenvalues -- 0.81929 0.83108 0.83351 0.83820 0.84721 Alpha virt. eigenvalues -- 0.85055 0.85636 0.86178 0.86474 0.87301 Alpha virt. eigenvalues -- 0.87803 0.88259 0.88325 0.88542 0.88811 Alpha virt. eigenvalues -- 0.89516 0.89663 0.89991 0.90503 0.91083 Alpha virt. eigenvalues -- 0.91377 0.91946 0.92659 0.94030 0.94078 Alpha virt. eigenvalues -- 0.94404 0.94896 0.95308 0.95622 0.96015 Alpha virt. eigenvalues -- 0.96176 0.97206 0.97412 0.97686 0.98695 Alpha virt. eigenvalues -- 0.99276 0.99417 0.99747 1.00115 1.00308 Alpha virt. eigenvalues -- 1.01251 1.02050 1.02810 1.03223 1.03583 Alpha virt. eigenvalues -- 1.04038 1.04337 1.05188 1.05277 1.05731 Alpha virt. eigenvalues -- 1.05981 1.06843 1.07053 1.07595 1.08341 Alpha virt. eigenvalues -- 1.08812 1.09433 1.11361 1.11540 1.12907 Alpha virt. eigenvalues -- 1.12915 1.13693 1.13990 1.14908 1.15736 Alpha virt. eigenvalues -- 1.17632 1.18071 1.18753 1.19436 1.22274 Alpha virt. eigenvalues -- 1.22891 1.24787 1.25050 1.26586 1.27322 Alpha virt. eigenvalues -- 1.27458 1.28398 1.28967 1.29405 1.29926 Alpha virt. eigenvalues -- 1.31143 1.31498 1.32931 1.33466 1.34139 Alpha virt. eigenvalues -- 1.34308 1.36082 1.36257 1.38254 1.39906 Alpha virt. eigenvalues -- 1.40676 1.42140 1.42805 1.44155 1.44177 Alpha virt. eigenvalues -- 1.44988 1.45493 1.46624 1.46986 1.48365 Alpha virt. eigenvalues -- 1.49010 1.49719 1.50601 1.50728 1.51299 Alpha virt. eigenvalues -- 1.51492 1.51922 1.52008 1.53239 1.53564 Alpha virt. eigenvalues -- 1.54373 1.54833 1.55342 1.55690 1.57043 Alpha virt. eigenvalues -- 1.57123 1.57544 1.57819 1.59502 1.59975 Alpha virt. eigenvalues -- 1.60550 1.61264 1.61582 1.62300 1.62719 Alpha virt. eigenvalues -- 1.62923 1.63763 1.65073 1.65468 1.66306 Alpha virt. eigenvalues -- 1.67134 1.67623 1.68491 1.68766 1.69343 Alpha virt. eigenvalues -- 1.69659 1.69893 1.70417 1.71561 1.72112 Alpha virt. eigenvalues -- 1.72704 1.73487 1.73779 1.74177 1.74972 Alpha virt. eigenvalues -- 1.75715 1.75864 1.76403 1.76964 1.77236 Alpha virt. eigenvalues -- 1.78468 1.79056 1.79671 1.81179 1.81666 Alpha virt. eigenvalues -- 1.82258 1.83554 1.84923 1.86494 1.87344 Alpha virt. eigenvalues -- 1.88371 1.88691 1.90442 1.90691 1.91224 Alpha virt. eigenvalues -- 1.91573 1.92147 1.92762 1.93042 1.94572 Alpha virt. eigenvalues -- 1.94709 1.95746 1.96098 1.96554 1.96771 Alpha virt. eigenvalues -- 1.97511 1.98190 1.98423 1.99452 2.00416 Alpha virt. eigenvalues -- 2.01579 2.02448 2.04692 2.04944 2.05401 Alpha virt. eigenvalues -- 2.05660 2.07602 2.07720 2.08282 2.08769 Alpha virt. eigenvalues -- 2.09199 2.09505 2.09779 2.10719 2.11733 Alpha virt. eigenvalues -- 2.12779 2.13454 2.14175 2.14584 2.15357 Alpha virt. eigenvalues -- 2.17715 2.17929 2.20380 2.20674 2.22141 Alpha virt. eigenvalues -- 2.22261 2.25122 2.25170 2.26781 2.27362 Alpha virt. eigenvalues -- 2.28855 2.29596 2.30742 2.31596 2.33422 Alpha virt. eigenvalues -- 2.34102 2.34476 2.35234 2.36859 2.37977 Alpha virt. eigenvalues -- 2.39876 2.40946 2.41757 2.43163 2.44121 Alpha virt. eigenvalues -- 2.45033 2.45550 2.45694 2.46227 2.47196 Alpha virt. eigenvalues -- 2.50732 2.53019 2.54014 2.55933 2.57055 Alpha virt. eigenvalues -- 2.59254 2.60240 2.61354 2.61505 2.61597 Alpha virt. eigenvalues -- 2.62552 2.63326 2.63457 2.63558 2.64764 Alpha virt. eigenvalues -- 2.65314 2.66268 2.67493 2.67707 2.68925 Alpha virt. eigenvalues -- 2.69753 2.70363 2.71015 2.71378 2.72662 Alpha virt. eigenvalues -- 2.73601 2.73985 2.74851 2.75986 2.76240 Alpha virt. eigenvalues -- 2.76733 2.76823 2.77833 2.78422 2.78584 Alpha virt. eigenvalues -- 2.80120 2.80369 2.80659 2.81745 2.82123 Alpha virt. eigenvalues -- 2.82679 2.83031 2.84343 2.84936 2.85260 Alpha virt. eigenvalues -- 2.86659 2.88302 2.88652 2.90497 2.90682 Alpha virt. eigenvalues -- 2.91025 2.91865 2.92833 2.93026 2.93771 Alpha virt. eigenvalues -- 2.95239 2.96576 2.97006 2.97814 2.98836 Alpha virt. eigenvalues -- 3.00141 3.00789 3.01622 3.02350 3.05378 Alpha virt. eigenvalues -- 3.06416 3.06922 3.07804 3.08220 3.08951 Alpha virt. eigenvalues -- 3.10388 3.13017 3.13567 3.13930 3.17114 Alpha virt. eigenvalues -- 3.18156 3.18950 3.19492 3.19711 3.20884 Alpha virt. eigenvalues -- 3.23200 3.24044 3.25639 3.27241 3.30347 Alpha virt. eigenvalues -- 3.34750 3.36287 3.37492 3.40761 3.42235 Alpha virt. eigenvalues -- 3.43351 3.47232 3.49563 3.52184 3.53653 Alpha virt. eigenvalues -- 3.54366 3.55172 3.57287 3.58252 3.61069 Alpha virt. eigenvalues -- 3.65826 3.67730 3.68953 3.69792 3.74533 Alpha virt. eigenvalues -- 3.77742 3.79088 3.80341 3.80609 3.82278 Alpha virt. eigenvalues -- 3.82959 3.84147 3.85674 3.88223 3.91050 Alpha virt. eigenvalues -- 3.92166 3.94458 3.95156 3.97224 3.97326 Alpha virt. eigenvalues -- 3.97770 3.98675 4.01126 4.01607 4.03327 Alpha virt. eigenvalues -- 4.04862 4.06091 4.07597 4.08972 4.12619 Alpha virt. eigenvalues -- 4.12953 4.14916 4.17447 4.19536 4.20213 Alpha virt. eigenvalues -- 4.23435 4.25201 4.36162 4.46432 4.47609 Alpha virt. eigenvalues -- 4.59681 4.61000 4.64815 4.80832 4.82403 Alpha virt. eigenvalues -- 4.84491 4.86229 4.88396 5.07217 5.09834 Alpha virt. eigenvalues -- 5.21533 5.43347 5.52446 5.73130 6.33899 Alpha virt. eigenvalues -- 6.38650 6.44650 6.51963 6.71172 6.80717 Alpha virt. eigenvalues -- 8.04195 17.30596 17.48765 17.53759 23.55902 Alpha virt. eigenvalues -- 23.58907 23.75589 23.76628 23.85510 23.85812 Alpha virt. eigenvalues -- 23.88242 23.90440 23.92433 23.93456 23.93815 Alpha virt. eigenvalues -- 23.94713 23.99383 24.01035 24.01190 24.04858 Alpha virt. eigenvalues -- 24.08118 24.08747 24.09374 24.16013 24.17014 Alpha virt. eigenvalues -- 24.44812 35.48292 35.53818 35.64468 35.68429 Alpha virt. eigenvalues -- 35.88209 50.01831 66.80067 66.83405 189.22411 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 19.021161 0.000582 0.000006 -0.029125 -0.028553 0.011203 2 F 0.000582 8.998487 0.000137 -0.001096 -0.004617 0.000255 3 F 0.000006 0.000137 9.153589 0.000591 0.000574 0.000083 4 O -0.029125 -0.001096 0.000591 7.900934 0.004682 0.016180 5 N -0.028553 -0.004617 0.000574 0.004682 7.272917 0.089301 6 N 0.011203 0.000255 0.000083 0.016180 0.089301 7.030692 7 N -0.001116 -0.000367 0.000366 -0.003448 0.039854 -0.035938 8 N -0.133055 -0.000219 -0.000021 0.065307 0.000522 -0.007341 9 N 0.000040 0.000000 0.000000 -0.000000 -0.000000 0.000000 10 C 0.005348 -0.001792 0.000597 -0.000782 -0.078175 0.192506 11 C 0.010925 0.009015 -0.006516 -0.001646 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-0.023836 -0.135751 0.033789 -0.000552 28 C -5.515321 0.001063 -0.006212 -0.115516 0.017907 -0.000085 29 C 4.191382 -0.000444 0.011132 0.049292 0.016136 0.000009 30 C -11.381090 0.000077 0.008498 -0.049258 0.130753 0.000082 31 C 27.919427 -0.003370 -0.017447 0.245262 0.050639 0.000539 32 H -0.003370 0.471164 0.000236 -0.002417 -0.000355 -0.000001 33 H -0.017447 0.000236 0.483279 0.003475 0.005551 -0.000060 34 H 0.245262 -0.002417 0.003475 0.765641 0.042060 -0.001269 35 H 0.050639 -0.000355 0.005551 0.042060 0.711415 -0.000332 36 H 0.000539 -0.000001 -0.000060 -0.001269 -0.000332 0.437242 37 H 0.000170 -0.000005 0.000012 0.000914 -0.000065 -0.011259 38 H -0.000013 0.000003 0.000000 -0.000292 0.000017 0.001934 39 H -0.000078 -0.000034 0.000004 0.001675 0.000147 -0.000382 40 H -0.006996 0.000279 -0.000091 -0.062641 -0.006075 0.001715 41 H 0.042547 0.000495 -0.003483 -0.045944 -0.008345 0.000049 42 H 0.104634 -0.000010 -0.000326 0.000596 -0.000836 0.000000 43 H -0.468791 0.000004 0.000085 -0.000859 -0.001107 0.000000 44 H 0.247531 -0.000089 -0.016525 0.006088 -0.025854 0.000472 45 H -0.139450 -0.000941 0.003150 -0.005010 0.031587 0.001716 46 H -0.029275 -0.000082 0.000318 0.027106 0.019891 -0.000001 47 H -0.018172 0.000021 -0.000384 -0.011211 -0.041446 0.000120 48 H 0.055305 0.000022 -0.001254 -0.008756 -0.006094 0.000435 37 38 39 40 41 42 1 S 0.035641 -0.001491 -0.000252 0.001707 -0.001576 -0.000016 2 F -0.000002 0.000000 -0.000000 0.000052 0.000739 0.001421 3 F 0.000000 0.000000 -0.000000 0.000004 -0.027377 -0.023720 4 O -0.000095 0.000033 0.000171 0.001832 0.011787 -0.000125 5 N -0.000124 0.000022 0.000163 -0.001309 0.004078 0.000309 6 N 0.000099 0.000012 0.000120 -0.002389 -0.011502 0.000319 7 N -0.000013 -0.000000 0.000001 -0.000052 0.001881 -0.000178 8 N -0.000573 -0.000700 -0.001418 0.013536 -0.005251 -0.000005 9 N 0.000090 -0.000046 0.000972 -0.000655 -0.000000 0.000000 10 C -0.000018 0.000003 -0.000045 0.001389 -0.004160 -0.000001 11 C 0.000205 -0.000001 0.000065 -0.001246 -0.007266 0.000716 12 C 0.000927 -0.000225 0.000960 -0.018585 -0.002109 -0.002210 13 C 0.002127 0.000074 -0.002497 0.067934 0.023631 0.012791 14 C 0.000938 0.000148 0.003057 -0.025881 -0.007108 -0.003800 15 C -0.001687 0.000115 -0.000775 0.027479 0.018274 0.001892 16 C -0.026678 0.000958 -0.001053 0.001619 0.008840 0.002001 17 C -0.089205 0.022938 -0.000840 0.091993 0.003936 0.000039 18 C 0.031944 -0.016527 -0.002478 -0.028838 -0.003955 0.000006 19 C 0.017273 -0.090446 -0.100973 0.041909 0.000050 -0.000000 20 C -0.030399 0.034279 0.067269 -0.127969 -0.002878 0.000010 21 C 0.401273 -0.019664 0.030226 -0.024039 -0.000228 0.000002 22 C 0.036715 0.313424 0.067680 -0.042402 -0.000237 0.000000 23 C -0.012312 -0.012012 -0.022379 -0.093379 -0.000185 -0.000000 24 C -0.034868 0.052385 0.246262 0.137469 0.001030 -0.000007 25 C 0.013288 0.020892 0.006253 0.378070 0.000495 -0.000029 26 C 0.000365 -0.000052 -0.000863 -0.003626 -0.015580 0.097506 27 C 0.000081 0.000009 0.000071 0.005142 0.578935 -0.113899 28 C -0.000013 0.000002 -0.000002 0.004574 -0.218193 -0.225026 29 C 0.000001 -0.000000 -0.000013 -0.000251 -0.224061 0.590679 30 C 0.000004 0.000001 0.000018 0.000189 0.146442 -0.144379 31 C 0.000170 -0.000013 -0.000078 -0.006996 0.042547 0.104634 32 H -0.000005 0.000003 -0.000034 0.000279 0.000495 -0.000010 33 H 0.000012 0.000000 0.000004 -0.000091 -0.003483 -0.000326 34 H 0.000914 -0.000292 0.001675 -0.062641 -0.045944 0.000596 35 H -0.000065 0.000017 0.000147 -0.006075 -0.008345 -0.000836 36 H -0.011259 0.001934 -0.000382 0.001715 0.000049 0.000000 37 H 0.543926 -0.027467 0.003858 -0.007694 0.000005 0.000000 38 H -0.027467 0.495128 -0.004310 0.004727 -0.000001 0.000000 39 H 0.003858 -0.004310 0.498861 -0.031390 -0.000089 0.000000 40 H -0.007694 0.004727 -0.031390 0.577603 0.003085 -0.000004 41 H 0.000005 -0.000001 -0.000089 0.003085 0.515959 -0.006215 42 H 0.000000 0.000000 0.000000 -0.000004 -0.006215 0.485122 43 H -0.000000 0.000000 -0.000000 0.000011 0.003812 -0.019846 44 H 0.000001 -0.000018 -0.000024 0.000043 0.002042 -0.000004 45 H -0.001718 0.000132 0.000131 -0.003903 -0.002045 -0.000216 46 H 0.000172 -0.000041 0.000478 -0.009261 -0.008849 -0.000035 47 H -0.000264 0.000027 -0.000140 0.004245 0.001843 0.000162 48 H -0.000050 0.000003 -0.000007 0.000669 0.003817 -0.000583 43 44 45 46 47 48 1 S 0.000136 -0.019120 -0.103718 0.013851 -0.024470 -0.017888 2 F -0.016354 -0.014726 -0.002138 -0.001997 0.002064 -0.002661 3 F 0.001623 -0.000051 -0.000101 0.000053 -0.000119 -0.000487 4 O -0.000225 0.008020 0.001478 0.008514 -0.000728 0.001538 5 N -0.001842 -0.079352 0.043979 -0.003524 0.000684 0.002205 6 N -0.000735 -0.000334 -0.011913 0.001551 -0.000182 -0.000827 7 N -0.000036 0.002088 0.007117 -0.000009 0.000043 0.000233 8 N -0.000079 -0.004793 0.016788 0.019683 -0.007836 0.014083 9 N -0.000000 -0.000000 -0.000004 0.000003 -0.000000 0.000000 10 C -0.000112 -0.020567 -0.012786 -0.000619 0.000252 0.000126 11 C 0.002534 -0.029061 0.038724 0.001516 -0.001213 -0.005030 12 C -0.003829 0.482361 0.447909 0.017021 -0.018202 -0.035145 13 C 0.013927 -0.086817 -0.192337 -0.097431 0.026418 -0.078073 14 C -0.004921 -0.154891 0.162319 0.081029 -0.089410 -0.123082 15 C 0.003031 0.024583 -0.045878 0.380022 0.502773 0.463264 16 C -0.011131 0.089953 -0.005619 -0.041810 0.031874 -0.011518 17 C 0.000042 0.030174 0.111519 -0.028172 0.041794 0.010138 18 C -0.000751 -0.095314 -0.077566 0.053798 -0.107006 0.022514 19 C 0.000000 0.000060 0.001793 -0.000451 0.000099 -0.000028 20 C -0.000032 -0.005488 0.012428 0.009218 -0.003382 0.001012 21 C -0.000020 -0.003947 0.011611 0.005276 -0.003402 0.001335 22 C -0.000001 -0.000963 0.003895 0.001102 0.000408 -0.000056 23 C 0.000001 0.000388 0.001466 0.001468 -0.000493 -0.000309 24 C 0.000021 0.000264 0.004874 -0.008584 0.002097 -0.000845 25 C 0.000074 0.001433 -0.032734 0.007688 -0.003269 -0.004519 26 C 0.001036 -0.008142 -0.133061 -0.077425 0.046040 0.036932 27 C 0.087169 -0.010289 -0.005684 0.020403 0.003118 0.011716 28 C 0.096998 -0.012537 0.027550 0.002919 0.005240 -0.031094 29 C -0.205149 0.028820 -0.016689 0.003999 -0.000814 0.003748 30 C 0.785085 -0.047329 0.019985 -0.011354 -0.003080 0.052108 31 C -0.468791 0.247531 -0.139450 -0.029275 -0.018172 0.055305 32 H 0.000004 -0.000089 -0.000941 -0.000082 0.000021 0.000022 33 H 0.000085 -0.016525 0.003150 0.000318 -0.000384 -0.001254 34 H -0.000859 0.006088 -0.005010 0.027106 -0.011211 -0.008756 35 H -0.001107 -0.025854 0.031587 0.019891 -0.041446 -0.006094 36 H 0.000000 0.000472 0.001716 -0.000001 0.000120 0.000435 37 H -0.000000 0.000001 -0.001718 0.000172 -0.000264 -0.000050 38 H 0.000000 -0.000018 0.000132 -0.000041 0.000027 0.000003 39 H -0.000000 -0.000024 0.000131 0.000478 -0.000140 -0.000007 40 H 0.000011 0.000043 -0.003903 -0.009261 0.004245 0.000669 41 H 0.003812 0.002042 -0.002045 -0.008849 0.001843 0.003817 42 H -0.019846 -0.000004 -0.000216 -0.000035 0.000162 -0.000583 43 H 0.493110 -0.001439 0.000555 -0.000142 0.000247 -0.000423 44 H -0.001439 0.550217 -0.069210 -0.002534 0.003818 -0.000118 45 H 0.000555 -0.069210 0.598731 0.003001 -0.005132 0.000305 46 H -0.000142 -0.002534 0.003001 0.502870 -0.035100 -0.030599 47 H 0.000247 0.003818 -0.005132 -0.035100 0.552692 -0.022712 48 H -0.000423 -0.000118 0.000305 -0.030599 -0.022712 0.543624 Mulliken charges: 1 1 S -0.341896 2 F -0.124724 3 F -0.177179 4 O -0.036770 5 N 0.206571 6 N -0.038014 7 N -0.199024 8 N 0.421014 9 N -0.249576 10 C -0.042467 11 C -0.148044 12 C -1.254250 13 C 0.401797 14 C -0.058893 15 C -0.815260 16 C 0.345262 17 C -0.081439 18 C -0.560858 19 C -1.809143 20 C 0.830272 21 C -0.380892 22 C -0.655942 23 C 2.248677 24 C -0.733105 25 C 0.046706 26 C 0.916598 27 C -0.066082 28 C -0.498862 29 C 0.114783 30 C -0.254873 31 C -0.940805 32 H 0.204066 33 H 0.232080 34 H 0.346242 35 H 0.272822 36 H 0.323489 37 H 0.154480 38 H 0.226040 39 H 0.241598 40 H 0.131401 41 H 0.232863 42 H 0.243264 43 H 0.248323 44 H 0.231183 45 H 0.315107 46 H 0.204345 47 H 0.172085 48 H 0.157029 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.341896 2 F -0.124724 3 F -0.177179 4 O 0.309472 5 N 0.206571 6 N -0.038014 7 N -0.199024 8 N 0.421014 9 N -0.249576 10 C 0.161599 11 C 0.084036 12 C -0.707961 13 C 0.401797 14 C 0.213929 15 C -0.281801 16 C 0.345262 17 C 0.242050 18 C -0.560858 19 C -1.809143 20 C 0.830272 21 C -0.226412 22 C -0.429902 23 C 2.248677 24 C -0.491506 25 C 0.178107 26 C 0.916598 27 C 0.166780 28 C -0.498862 29 C 0.358048 30 C -0.006550 31 C -0.940805 Electronic spatial extent (au): = 100230.7523 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -11.8121 Y= 1.0876 Z= -3.4222 Tot= 12.3459 Quadrupole moment (field-independent basis, Debye-Ang): XX= -207.4865 YY= -196.1332 ZZ= -241.7819 XY= -95.4756 XZ= -87.9097 YZ= -4.2188 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.6474 YY= 19.0006 ZZ= -26.6480 XY= -95.4756 XZ= -87.9097 YZ= -4.2188 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -313.7895 YYY= -5194.4896 ZZZ= -4041.5341 XYY= -991.5604 XXY= -1729.2996 XXZ= -1243.0206 XZZ= -996.0794 YZZ= -1562.0721 YYZ= -1201.2626 XYZ= -534.3269 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4188.5944 YYYY= -96137.0200 ZZZZ= -61114.4226 XXXY= -2278.0732 XXXZ= -2910.1752 YYYX= -11651.6791 YYYZ= -27581.7767 ZZZX= -12508.1944 ZZZY= -24067.7717 XXYY= -16673.9165 XXZZ= -11199.7330 YYZZ= -21840.0043 XXYZ= -8590.3185 YYXZ= -4762.7954 ZZXY= -5223.5977 N-N= 3.101587389046D+03 E-N=-1.041096188948D+04 KE= 1.789718071540D+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 0.001098518 -0.000730581 0.000659558 2 9 0.000995744 -0.000316940 -0.000512904 3 9 0.004153439 -0.001315268 -0.002300957 4 8 0.003528255 -0.000166204 0.000959835 5 7 0.001283976 0.002458675 -0.002448694 6 7 0.001058300 0.001809616 -0.001541728 7 7 0.002740879 0.000107089 0.001591274 8 7 0.002213005 0.000020793 -0.000699774 9 7 0.001502135 -0.000899483 0.001298059 10 6 0.003051704 0.000210143 0.002330684 11 6 -0.005746189 -0.003414852 -0.000365147 12 6 -0.002865589 -0.001193218 -0.000232582 13 6 -0.002415168 0.000982475 -0.001158080 14 6 -0.000087015 0.000314932 0.000096267 15 6 0.000195568 0.000141684 -0.000236724 16 6 -0.001911796 0.000580907 0.000461215 17 6 -0.000234014 0.000121074 -0.000257605 18 6 -0.000441462 0.000278865 -0.000080835 19 6 -0.002292697 0.001435834 -0.002165055 20 6 -0.000551987 0.000163087 -0.000383184 21 6 -0.000663675 0.000505352 0.001083906 22 6 -0.000324906 0.000040438 0.001567376 23 6 -0.000059703 0.000029881 0.000047453 24 6 0.001627180 -0.000653795 -0.000976278 25 6 0.000712414 -0.000222063 -0.000312577 26 6 -0.000158067 0.000280852 0.000449184 27 6 0.000619499 0.000111409 -0.000500100 28 6 -0.005206778 0.001677985 0.003083838 29 6 0.000700591 -0.000243211 -0.000404744 30 6 -0.000180225 -0.000030144 0.000251092 31 6 -0.000503236 0.000245161 -0.000053235 32 1 0.000297363 0.000076607 0.000206239 33 1 -0.000282601 -0.000161725 0.000369201 34 1 -0.001618133 -0.001621929 0.000767558 35 1 0.000487506 -0.000400743 0.000194138 36 1 -0.000337501 0.000204695 0.000044145 37 1 0.000216261 -0.000397987 0.000120294 38 1 -0.000563834 0.000254447 -0.000160995 39 1 -0.000177680 0.000046381 -0.000462557 40 1 0.000335722 -0.000303512 0.000125629 41 1 -0.000104875 -0.000157774 -0.000466007 42 1 -0.000466396 0.000191228 -0.000043114 43 1 0.000299091 -0.000031503 -0.000286710 44 1 0.000651048 -0.000267870 0.000625031 45 1 -0.000562104 0.000245195 -0.000411116 46 1 -0.000026293 -0.000395022 0.000071734 47 1 0.000217748 0.000413031 0.000075759 48 1 -0.000204021 -0.000024011 -0.000018766 ------------------------------------------------------------------- Cartesian Forces: Max 0.005746189 RMS 0.001284825 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004995483 RMS 0.000796823 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=-8.76685192D-04 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05524206 RMS(Int)= 0.00063290 Iteration 2 RMS(Cart)= 0.00107652 RMS(Int)= 0.00000844 Iteration 3 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000843 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31318 -0.00060 0.00000 -0.00200 -0.00199 3.31119 R2 3.26319 -0.00104 0.00000 -0.00332 -0.00332 3.25987 R3 2.58693 -0.00116 0.00000 -0.00226 -0.00226 2.58466 R4 2.55770 0.00492 0.00000 0.00904 0.00904 2.56674 R5 2.66805 0.00287 0.00000 0.00655 0.00655 2.67460 R6 1.83800 0.00157 0.00000 0.00297 0.00297 1.84098 R7 2.56879 0.00207 0.00000 0.00354 0.00354 2.57233 R8 2.55691 -0.00350 0.00000 -0.00668 -0.00668 2.55023 R9 2.74305 0.00261 0.00000 0.00685 0.00685 2.74990 R10 2.49699 0.00010 0.00000 0.00022 0.00023 2.49721 R11 2.57352 0.00017 0.00000 0.00071 0.00071 2.57422 R12 2.49332 0.00500 0.00000 0.00819 0.00818 2.50151 R13 2.45905 0.00080 0.00000 0.00127 0.00127 2.46032 R14 2.61489 0.00043 0.00000 0.00097 0.00097 2.61586 R15 2.18417 0.00218 0.00000 0.00167 0.00167 2.18584 R16 2.03936 0.00037 0.00000 0.00102 0.00102 2.04038 R17 2.03896 -0.00018 0.00000 -0.00051 -0.00051 2.03845 R18 2.95366 -0.00003 0.00000 -0.00012 -0.00012 2.95355 R19 2.06009 -0.00082 0.00000 -0.00235 -0.00235 2.05774 R20 2.05776 -0.00039 0.00000 -0.00110 -0.00110 2.05665 R21 2.97926 -0.00088 0.00000 -0.00345 -0.00345 2.97581 R22 2.89648 0.00088 0.00000 0.00300 0.00300 2.89947 R23 2.91430 -0.00005 0.00000 -0.00018 -0.00018 2.91412 R24 2.85422 -0.00023 0.00000 -0.00073 -0.00073 2.85348 R25 2.06305 -0.00066 0.00000 -0.00189 -0.00189 2.06116 R26 2.06083 0.00021 0.00000 0.00061 0.00061 2.06144 R27 2.06388 -0.00039 0.00000 -0.00112 -0.00112 2.06276 R28 2.06202 0.00001 0.00000 0.00004 0.00004 2.06206 R29 2.59034 0.00016 0.00000 0.00029 0.00029 2.59064 R30 2.03705 0.00017 0.00000 0.00048 0.00048 2.03753 R31 2.78457 -0.00029 0.00000 -0.00082 -0.00082 2.78375 R32 2.70245 -0.00129 0.00000 -0.00313 -0.00313 2.69932 R33 2.65241 0.00112 0.00000 0.00248 0.00248 2.65490 R34 2.65080 0.00136 0.00000 0.00300 0.00300 2.65380 R35 2.61941 -0.00036 0.00000 -0.00075 -0.00075 2.61866 R36 2.04715 -0.00030 0.00000 -0.00084 -0.00084 2.04631 R37 2.65128 0.00115 0.00000 0.00256 0.00256 2.65384 R38 2.04636 -0.00007 0.00000 -0.00020 -0.00020 2.04615 R39 2.64891 0.00097 0.00000 0.00214 0.00214 2.65105 R40 2.62189 -0.00046 0.00000 -0.00096 -0.00096 2.62093 R41 2.04645 0.00001 0.00000 0.00002 0.00002 2.04647 R42 2.04434 -0.00008 0.00000 -0.00021 -0.00021 2.04413 R43 2.64279 0.00043 0.00000 0.00097 0.00097 2.64376 R44 2.63764 0.00020 0.00000 0.00050 0.00050 2.63814 R45 2.61740 -0.00033 0.00000 -0.00070 -0.00070 2.61670 R46 2.04179 -0.00019 0.00000 -0.00052 -0.00052 2.04127 R47 2.61778 -0.00042 0.00000 -0.00093 -0.00093 2.61686 R48 2.63077 -0.00040 0.00000 -0.00089 -0.00089 2.62988 R49 2.04514 0.00004 0.00000 0.00012 0.00012 2.04526 R50 2.61632 0.00007 0.00000 0.00016 0.00016 2.61648 R51 2.04592 -0.00012 0.00000 -0.00035 -0.00035 2.04557 A1 1.55778 0.00028 0.00000 0.00066 0.00066 1.55844 A2 1.88317 -0.00154 0.00000 -0.00954 -0.00954 1.87362 A3 1.90605 -0.00058 0.00000 -0.00321 -0.00321 1.90284 A4 2.10491 0.00205 0.00000 0.00863 0.00863 2.11354 A5 2.27221 -0.00147 0.00000 -0.00541 -0.00541 2.26679 A6 1.79120 0.00260 0.00000 0.00981 0.00981 1.80101 A7 1.79157 0.00119 0.00000 0.00674 0.00673 1.79830 A8 1.96913 -0.00112 0.00000 -0.00397 -0.00396 1.96517 A9 2.00717 -0.00278 0.00000 -0.01147 -0.01146 1.99570 A10 2.12380 0.00141 0.00000 0.00586 0.00586 2.12965 A11 2.15220 0.00137 0.00000 0.00562 0.00562 2.15781 A12 1.92879 -0.00044 0.00000 -0.00186 -0.00187 1.92692 A13 2.14953 -0.00018 0.00000 -0.00157 -0.00157 2.14795 A14 2.20485 0.00062 0.00000 0.00342 0.00342 2.20827 A15 1.98656 -0.00083 0.00000 -0.00323 -0.00324 1.98332 A16 1.90137 -0.00024 0.00000 -0.00521 -0.00521 1.89616 A17 1.84711 0.00077 0.00000 0.00819 0.00819 1.85530 A18 1.92397 0.00062 0.00000 0.00181 0.00180 1.92577 A19 1.90779 0.00008 0.00000 0.00243 0.00243 1.91022 A20 1.89370 -0.00040 0.00000 -0.00390 -0.00389 1.88981 A21 1.92020 0.00007 0.00000 -0.00273 -0.00279 1.91742 A22 1.92520 -0.00093 0.00000 -0.00957 -0.00962 1.91558 A23 1.86113 0.00071 0.00000 0.00923 0.00925 1.87039 A24 1.90342 -0.00002 0.00000 -0.00356 -0.00359 1.89982 A25 1.92298 -0.00042 0.00000 0.00057 0.00058 1.92356 A26 1.93079 0.00060 0.00000 0.00623 0.00624 1.93703 A27 1.95630 0.00049 0.00000 0.00100 0.00098 1.95728 A28 1.93655 -0.00134 0.00000 -0.01039 -0.01039 1.92616 A29 1.87902 0.00040 0.00000 0.00487 0.00487 1.88389 A30 1.91433 0.00056 0.00000 0.00097 0.00095 1.91528 A31 1.89446 -0.00041 0.00000 0.00063 0.00062 1.89508 A32 1.88083 0.00031 0.00000 0.00334 0.00335 1.88419 A33 1.93127 0.00042 0.00000 0.00339 0.00338 1.93465 A34 1.92321 -0.00053 0.00000 -0.00451 -0.00451 1.91870 A35 1.93229 0.00009 0.00000 0.00098 0.00097 1.93326 A36 1.89418 -0.00003 0.00000 -0.00098 -0.00097 1.89320 A37 1.89400 -0.00001 0.00000 0.00226 0.00225 1.89626 A38 1.88778 0.00006 0.00000 -0.00118 -0.00118 1.88659 A39 1.97859 0.00043 0.00000 0.00192 0.00191 1.98050 A40 2.12904 0.00104 0.00000 0.00413 0.00411 2.13315 A41 2.17538 -0.00147 0.00000 -0.00587 -0.00589 2.16949 A42 1.93100 -0.00014 0.00000 -0.00088 -0.00088 1.93012 A43 2.10483 -0.00028 0.00000 -0.00167 -0.00167 2.10316 A44 2.24704 0.00041 0.00000 0.00264 0.00264 2.24967 A45 1.98819 0.00054 0.00000 0.00228 0.00228 1.99047 A46 2.08930 -0.00015 0.00000 -0.00063 -0.00063 2.08867 A47 2.20555 -0.00039 0.00000 -0.00161 -0.00161 2.20394 A48 2.11680 -0.00044 0.00000 -0.00182 -0.00182 2.11499 A49 2.09713 -0.00009 0.00000 -0.00040 -0.00040 2.09673 A50 2.06924 0.00053 0.00000 0.00222 0.00222 2.07146 A51 2.11145 -0.00029 0.00000 -0.00112 -0.00112 2.11032 A52 2.09681 0.00043 0.00000 0.00240 0.00240 2.09920 A53 2.07475 -0.00015 0.00000 -0.00120 -0.00120 2.07354 A54 2.09447 -0.00063 0.00000 -0.00266 -0.00266 2.09181 A55 2.10013 -0.00033 0.00000 -0.00268 -0.00268 2.09745 A56 2.08854 0.00096 0.00000 0.00535 0.00535 2.09389 A57 2.09729 -0.00044 0.00000 -0.00184 -0.00184 2.09545 A58 2.10046 -0.00084 0.00000 -0.00344 -0.00344 2.09702 A59 2.08543 0.00128 0.00000 0.00528 0.00529 2.09072 A60 2.09596 -0.00090 0.00000 -0.00391 -0.00392 2.09205 A61 2.08851 0.00095 0.00000 0.00507 0.00507 2.09358 A62 2.09872 -0.00005 0.00000 -0.00116 -0.00116 2.09756 A63 2.10975 0.00002 0.00000 0.00021 0.00021 2.10996 A64 2.08190 0.00046 0.00000 0.00277 0.00277 2.08468 A65 2.09151 -0.00047 0.00000 -0.00299 -0.00299 2.08852 A66 2.09854 0.00080 0.00000 0.00309 0.00308 2.10162 A67 2.14909 -0.00001 0.00000 -0.00015 -0.00015 2.14893 A68 2.03548 -0.00079 0.00000 -0.00291 -0.00291 2.03258 A69 2.09446 -0.00000 0.00000 0.00007 0.00007 2.09452 A70 2.08738 0.00035 0.00000 0.00216 0.00215 2.08954 A71 2.10134 -0.00035 0.00000 -0.00221 -0.00221 2.09912 A72 2.06921 -0.00072 0.00000 -0.00282 -0.00282 2.06639 A73 2.07194 0.00002 0.00000 0.00013 0.00013 2.07206 A74 2.14203 0.00070 0.00000 0.00270 0.00270 2.14473 A75 2.05912 -0.00047 0.00000 -0.00231 -0.00231 2.05681 A76 2.10117 0.00075 0.00000 0.00434 0.00434 2.10551 A77 2.12289 -0.00027 0.00000 -0.00202 -0.00202 2.12087 A78 2.08004 0.00008 0.00000 0.00036 0.00035 2.08040 A79 2.12038 -0.00044 0.00000 -0.00269 -0.00269 2.11769 A80 2.08277 0.00036 0.00000 0.00233 0.00233 2.08510 A81 2.08436 -0.00034 0.00000 -0.00143 -0.00143 2.08292 A82 2.04360 -0.00015 0.00000 -0.00067 -0.00067 2.04293 A83 2.15523 0.00048 0.00000 0.00210 0.00210 2.15733 A84 3.13982 0.00011 0.00000 0.00607 0.00607 3.14588 A85 3.14455 -0.00012 0.00000 -0.00678 -0.00678 3.13778 D1 -0.00165 -0.00002 0.00000 -0.00231 -0.00232 -0.00397 D2 3.12088 0.00008 0.00000 0.00736 0.00740 3.12828 D3 0.00790 0.00001 0.00000 0.00109 0.00110 0.00899 D4 -3.10882 -0.00008 0.00000 -0.00262 -0.00261 -3.11143 D5 1.22354 0.00077 0.00000 0.05301 0.05302 1.27656 D6 -0.87706 0.00135 0.00000 0.06530 0.06527 -0.81179 D7 -2.97443 0.00073 0.00000 0.05762 0.05763 -2.91680 D8 -0.00166 -0.00000 0.00000 -0.00014 -0.00014 -0.00180 D9 3.13403 0.00001 0.00000 0.00075 0.00075 3.13478 D10 0.00036 0.00005 0.00000 0.00219 0.00219 0.00255 D11 -3.13525 0.00013 0.00000 0.00494 0.00493 -3.13032 D12 -3.13458 0.00003 0.00000 0.00113 0.00113 -3.13345 D13 0.01299 0.00010 0.00000 0.00388 0.00387 0.01687 D14 -1.65593 0.00006 0.00000 0.00500 0.00501 -1.65092 D15 2.47261 0.00002 0.00000 0.00886 0.00885 2.48146 D16 0.43949 0.00020 0.00000 0.01165 0.01165 0.45114 D17 1.47836 0.00007 0.00000 0.00613 0.00613 1.48449 D18 -0.67628 0.00004 0.00000 0.00998 0.00997 -0.66631 D19 -2.70940 0.00022 0.00000 0.01277 0.01278 -2.69663 D20 0.00249 -0.00006 0.00000 -0.00198 -0.00197 0.00052 D21 3.13688 -0.00002 0.00000 -0.00075 -0.00075 3.13613 D22 -0.00230 0.00009 0.00000 0.00327 0.00326 0.00096 D23 -3.13656 0.00005 0.00000 0.00201 0.00201 -3.13455 D24 0.00107 -0.00008 0.00000 -0.00314 -0.00315 -0.00208 D25 3.13645 -0.00016 0.00000 -0.00602 -0.00603 3.13042 D26 -0.00511 0.00003 0.00000 0.00288 0.00288 -0.00222 D27 -3.12704 -0.00011 0.00000 -0.00722 -0.00720 -3.13424 D28 0.01154 -0.00002 0.00000 -0.00203 -0.00203 0.00951 D29 3.13625 0.00001 0.00000 0.00036 0.00037 3.13661 D30 0.89708 0.00109 0.00000 0.07061 0.07062 0.96769 D31 3.01078 -0.00003 0.00000 0.05485 0.05485 3.06563 D32 -1.15004 0.00043 0.00000 0.06063 0.06063 -1.08941 D33 3.03938 0.00064 0.00000 0.06283 0.06283 3.10221 D34 -1.13009 -0.00048 0.00000 0.04706 0.04706 -1.08303 D35 0.99227 -0.00001 0.00000 0.05284 0.05284 1.04511 D36 -1.16377 0.00058 0.00000 0.06065 0.06065 -1.10312 D37 0.94993 -0.00054 0.00000 0.04488 0.04488 0.99481 D38 3.07230 -0.00008 0.00000 0.05066 0.05066 3.12296 D39 -1.06515 -0.00047 0.00000 -0.02217 -0.02215 -1.08730 D40 1.08164 -0.00037 0.00000 -0.02781 -0.02778 1.05386 D41 3.13583 -0.00051 0.00000 -0.02668 -0.02666 3.10917 D42 3.10738 0.00004 0.00000 -0.01055 -0.01057 3.09682 D43 -1.02902 0.00014 0.00000 -0.01618 -0.01619 -1.04521 D44 1.02518 0.00000 0.00000 -0.01505 -0.01507 1.01010 D45 0.98976 0.00020 0.00000 -0.01289 -0.01290 0.97687 D46 3.13654 0.00029 0.00000 -0.01852 -0.01852 3.11802 D47 -1.09244 0.00015 0.00000 -0.01739 -0.01740 -1.10984 D48 -0.02107 -0.00011 0.00000 0.02026 0.02028 -0.00080 D49 3.13449 -0.00014 0.00000 0.01761 0.01763 -3.13107 D50 2.06234 0.00017 0.00000 0.02275 0.02275 2.08509 D51 -1.06528 0.00013 0.00000 0.02010 0.02010 -1.04518 D52 -2.11483 0.00025 0.00000 0.02272 0.02270 -2.09213 D53 1.04073 0.00022 0.00000 0.02007 0.02005 1.06078 D54 1.02280 -0.00033 0.00000 0.00421 0.00421 1.02701 D55 3.11773 -0.00044 0.00000 0.00224 0.00224 3.11996 D56 -1.07784 -0.00065 0.00000 -0.00151 -0.00152 -1.07936 D57 -1.13648 0.00064 0.00000 0.01618 0.01618 -1.12030 D58 0.95844 0.00054 0.00000 0.01421 0.01421 0.97266 D59 3.04606 0.00033 0.00000 0.01046 0.01046 3.05652 D60 3.09591 0.00019 0.00000 0.01125 0.01125 3.10716 D61 -1.09235 0.00008 0.00000 0.00928 0.00928 -1.08307 D62 0.99527 -0.00013 0.00000 0.00553 0.00553 1.00079 D63 2.32084 0.00010 0.00000 0.02945 0.02945 2.35029 D64 -0.84203 0.00025 0.00000 0.04036 0.04035 -0.80168 D65 -1.79154 0.00019 0.00000 0.02419 0.02420 -1.76734 D66 1.32878 0.00033 0.00000 0.03509 0.03510 1.36387 D67 0.26774 0.00019 0.00000 0.02740 0.02741 0.29515 D68 -2.89512 0.00033 0.00000 0.03830 0.03830 -2.85682 D69 -0.01251 -0.00000 0.00000 0.00022 0.00021 -0.01230 D70 -3.13589 -0.00004 0.00000 -0.00238 -0.00238 -3.13827 D71 3.10163 0.00008 0.00000 0.00423 0.00423 3.10586 D72 -0.02175 0.00004 0.00000 0.00163 0.00163 -0.02012 D73 2.84466 0.00007 0.00000 0.00637 0.00637 2.85103 D74 -0.30087 0.00009 0.00000 0.00735 0.00735 -0.29352 D75 -0.31610 0.00011 0.00000 0.00912 0.00912 -0.30698 D76 2.82156 0.00013 0.00000 0.01011 0.01010 2.83166 D77 3.12484 0.00004 0.00000 0.00194 0.00194 3.12677 D78 -0.03777 0.00013 0.00000 0.00637 0.00637 -0.03140 D79 -0.01288 0.00002 0.00000 0.00098 0.00097 -0.01191 D80 3.10769 0.00012 0.00000 0.00541 0.00541 3.11310 D81 -3.12658 -0.00005 0.00000 -0.00260 -0.00261 -3.12918 D82 0.00836 -0.00008 0.00000 -0.00366 -0.00366 0.00470 D83 0.01118 -0.00004 0.00000 -0.00166 -0.00166 0.00953 D84 -3.13706 -0.00006 0.00000 -0.00271 -0.00271 -3.13977 D85 0.00566 0.00002 0.00000 0.00074 0.00074 0.00640 D86 3.13677 0.00005 0.00000 0.00205 0.00205 3.13882 D87 -3.11518 -0.00009 0.00000 -0.00367 -0.00367 -3.11885 D88 0.01594 -0.00005 0.00000 -0.00237 -0.00237 0.01357 D89 -3.14106 -0.00002 0.00000 -0.00112 -0.00112 3.14101 D90 0.00347 -0.00004 0.00000 -0.00180 -0.00180 0.00167 D91 0.01094 -0.00005 0.00000 -0.00237 -0.00238 0.00857 D92 -3.12771 -0.00006 0.00000 -0.00305 -0.00306 -3.13077 D93 3.13940 0.00001 0.00000 0.00045 0.00044 3.13984 D94 -0.00110 0.00005 0.00000 0.00245 0.00245 0.00134 D95 -0.00514 0.00002 0.00000 0.00113 0.00113 -0.00401 D96 3.13755 0.00007 0.00000 0.00313 0.00313 3.14068 D97 -0.00230 0.00001 0.00000 0.00062 0.00062 -0.00168 D98 -3.13720 0.00004 0.00000 0.00165 0.00165 -3.13555 D99 3.13820 -0.00003 0.00000 -0.00139 -0.00139 3.13681 D100 0.00329 -0.00001 0.00000 -0.00036 -0.00035 0.00294 D101 -3.13100 -0.00002 0.00000 -0.00129 -0.00129 -3.13229 D102 0.00630 0.00010 0.00000 0.00408 0.00409 0.01039 D103 -0.00249 0.00002 0.00000 0.00121 0.00121 -0.00128 D104 3.13481 0.00014 0.00000 0.00658 0.00658 3.14139 D105 -0.01061 0.00006 0.00000 0.00287 0.00287 -0.00773 D106 3.13023 0.00004 0.00000 0.00199 0.00199 3.13221 D107 -3.13870 0.00001 0.00000 0.00027 0.00028 -3.13842 D108 0.00214 -0.00001 0.00000 -0.00061 -0.00061 0.00153 D109 -3.14002 -0.00004 0.00000 -0.00179 -0.00179 3.14138 D110 0.00173 -0.00003 0.00000 -0.00126 -0.00126 0.00047 D111 0.00590 -0.00017 0.00000 -0.00721 -0.00721 -0.00130 D112 -3.13554 -0.00015 0.00000 -0.00668 -0.00668 3.14097 D113 3.14136 0.00003 0.00000 0.00114 0.00114 -3.14068 D114 -0.00147 0.00005 0.00000 0.00188 0.00188 0.00040 D115 -0.00039 0.00002 0.00000 0.00061 0.00061 0.00022 D116 3.13997 0.00003 0.00000 0.00134 0.00134 3.14131 D117 -0.00005 -0.00000 0.00000 0.00002 0.00002 -0.00003 D118 -3.14062 -0.00002 0.00000 -0.00053 -0.00053 -3.14115 D119 -3.14039 -0.00002 0.00000 -0.00072 -0.00072 -3.14111 D120 0.00222 -0.00003 0.00000 -0.00127 -0.00127 0.00095 D121 3.13997 -0.00002 0.00000 -0.00087 -0.00087 3.13910 D122 -0.00088 -0.00000 0.00000 -0.00000 -0.00001 -0.00088 D123 -0.00262 -0.00001 0.00000 -0.00033 -0.00033 -0.00295 D124 3.13971 0.00001 0.00000 0.00053 0.00053 3.14025 Item Value Threshold Converged? Maximum Force 0.004995 0.000450 NO RMS Force 0.000797 0.000300 NO Maximum Displacement 0.211619 0.001800 NO RMS Displacement 0.055285 0.001200 NO Predicted change in Energy=-4.626538D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.966853 7.993662 6.726122 2 9 0 -1.967573 10.860661 2.753761 3 9 0 2.413283 9.278093 -0.055532 4 8 0 1.079547 8.411713 4.485891 5 7 0 1.094126 11.254125 5.084758 6 7 0 2.089270 11.071914 5.995476 7 7 0 2.643800 12.715838 4.554611 8 7 0 -0.489017 7.367821 6.499470 9 7 0 3.770740 4.143913 11.960835 10 6 0 2.993012 11.967233 5.637795 11 6 0 1.449097 12.242388 4.237088 12 6 0 -0.113445 10.442833 5.118584 13 6 0 -0.057389 9.196221 4.177507 14 6 0 -1.364755 8.343168 4.384572 15 6 0 -1.417899 7.123048 3.443029 16 6 0 -1.471405 7.885058 5.819444 17 6 0 -2.170798 7.285422 8.082769 18 6 0 -0.857304 7.024970 7.789035 19 6 0 2.988107 4.631605 11.262559 20 6 0 0.134810 6.419708 8.694233 21 6 0 -0.078441 6.375618 10.082164 22 6 0 0.850529 5.789323 10.926874 23 6 0 2.027175 5.236411 10.395843 24 6 0 2.256455 5.282615 9.012604 25 6 0 1.318473 5.869424 8.176278 26 6 0 0.082499 9.641321 2.715829 27 6 0 1.195871 9.255752 1.961519 28 6 0 1.319009 9.671396 0.646427 29 6 0 0.377145 10.469223 0.018746 30 6 0 -0.736277 10.862490 0.755212 31 6 0 -0.857796 10.446212 2.070128 32 1 0 3.923042 12.087243 6.172995 33 1 0 0.818558 12.580006 3.429602 34 1 0 0.900666 7.960333 5.330479 35 1 0 -2.221284 8.984020 4.171654 36 1 0 -2.712843 7.088084 8.993699 37 1 0 -0.969702 6.815666 10.511816 38 1 0 0.675239 5.764243 11.995074 39 1 0 3.163300 4.857818 8.600347 40 1 0 1.495978 5.898252 7.109625 41 1 0 1.956395 8.632843 2.409191 42 1 0 0.510259 10.773184 -1.011436 43 1 0 -1.507285 11.485658 0.320529 44 1 0 -0.963483 11.073043 4.861695 45 1 0 -0.231620 10.113776 6.149227 46 1 0 -0.556390 6.472826 3.601177 47 1 0 -2.325492 6.546670 3.631665 48 1 0 -1.428692 7.440170 2.398988 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.999790 0.000000 3 F 8.751369 5.439535 0.000000 4 O 4.644003 4.275812 4.811859 0.000000 5 N 5.460425 3.868121 5.662813 2.904851 0.000000 6 N 5.964383 5.197242 6.319611 3.221034 1.361220 7 N 7.648126 5.286728 5.755401 4.580076 2.195257 8 N 2.565682 5.330703 7.418930 2.757644 4.428443 9 N 9.360446 12.759826 13.137563 9.018393 10.246942 10 C 7.245255 5.843762 6.323095 4.198803 2.102413 11 C 6.614196 3.972790 5.305025 3.856493 1.349523 12 C 4.089567 3.033934 5.874729 2.439053 1.455185 13 C 4.050503 2.906237 4.901993 1.415337 2.526670 14 C 2.858624 3.059527 5.904420 2.447362 3.874277 15 C 3.733086 3.840181 5.618016 2.997575 5.106010 16 C 1.752206 4.301024 7.179603 2.926276 4.297944 17 C 1.725050 6.420433 9.550732 4.977028 5.949656 18 C 2.553105 6.426446 8.792641 4.072494 5.385810 19 C 8.206353 11.651590 12.248243 7.990935 9.252576 20 C 3.996386 7.709169 9.482625 4.750869 6.109025 21 C 4.714235 8.797155 10.835402 6.066704 7.081583 22 C 6.089157 10.022971 11.628712 6.958134 8.003357 23 C 6.783037 10.295222 11.212292 6.775549 8.080289 24 C 6.313535 9.387765 9.910577 5.627388 7.241403 25 C 4.997935 8.069339 8.976655 4.487680 6.213117 26 C 5.300545 2.385587 3.639359 2.374692 3.039136 27 C 6.451557 3.634661 2.356074 2.664280 3.709241 28 C 7.625359 4.081277 1.358260 4.047917 4.717455 29 C 7.893011 3.623704 2.360120 4.968108 5.176350 30 C 6.989808 2.347401 3.617644 4.818869 4.716855 31 C 5.669339 1.367745 4.072210 3.705185 3.681129 32 H 8.033306 6.920622 6.997517 4.943815 3.143424 33 H 6.799334 3.342967 5.058847 4.307961 2.138560 34 H 4.111768 4.824746 5.747488 0.974203 3.308606 35 H 2.839365 2.365708 6.279713 3.364784 4.120567 36 H 2.454892 7.329706 10.628353 6.037760 6.865036 37 H 4.439343 8.805973 11.365605 6.561902 7.308370 38 H 6.782108 10.879329 12.672215 7.972477 8.835538 39 H 7.136176 9.825607 9.748108 5.822452 7.586408 40 H 4.945167 7.456221 7.975227 3.657168 5.739942 41 H 6.578968 4.525420 2.588426 2.265049 3.843603 42 H 8.926695 4.508216 2.602028 6.010095 6.142946 43 H 7.440161 2.554036 4.515044 5.787148 5.433122 44 H 4.119730 2.344502 6.229246 3.376074 2.077571 45 H 3.508446 3.885944 6.796537 2.717143 2.047215 46 H 4.229486 4.686433 5.482701 2.686689 5.271246 47 H 3.475744 4.416938 6.596369 3.975221 5.997115 48 H 4.625622 3.480807 4.915628 3.404457 5.303227 6 7 8 9 10 6 N 0.000000 7 N 2.255234 0.000000 8 N 4.541133 6.496022 0.000000 9 N 9.295701 11.384202 7.639740 0.000000 10 C 1.321469 1.362221 5.832804 10.089105 0.000000 11 C 2.207206 1.323741 5.712798 11.429418 2.102703 12 C 2.452883 3.617598 3.391696 10.078675 3.499064 13 C 3.381034 4.452677 2.986781 10.037957 4.372173 14 C 4.687362 5.934447 2.488174 10.070095 5.804700 15 C 5.865899 7.000880 3.203836 10.409142 6.909360 16 C 4.781783 6.470792 1.301943 8.899041 6.052121 17 C 6.069802 8.069552 2.311280 7.759533 7.386622 18 C 5.317604 7.423288 1.384255 6.864633 6.624102 19 C 8.368253 10.510468 6.501099 1.156697 9.243886 20 C 5.722432 7.941836 2.470842 5.391653 6.948825 21 C 6.592055 8.840975 3.740153 4.829710 7.775114 22 C 7.332049 9.581136 4.887530 3.507717 8.410182 23 C 7.308911 9.510102 5.104493 2.585106 8.299146 24 C 6.530467 8.676206 4.266327 3.504535 7.524359 25 C 5.693499 7.857884 2.885117 4.828444 6.814048 26 C 4.102416 4.403866 4.450996 11.370785 4.734853 27 C 4.513249 4.559914 5.195780 11.521596 4.908854 28 C 5.582749 5.128119 6.544733 12.828870 5.743423 29 C 6.246272 5.546086 7.236623 13.933396 6.376559 30 C 5.957176 5.412509 6.728324 13.820943 6.242409 31 C 4.948238 4.856442 5.406622 12.608267 5.465389 32 H 2.103598 2.156562 6.468833 9.829485 1.079721 33 H 3.236165 2.148396 6.188757 12.355767 3.159091 34 H 3.396608 5.123994 1.910190 8.170924 4.530740 35 H 5.125086 6.143465 3.321381 10.954557 6.183689 36 H 6.922466 8.948225 3.353332 7.714201 8.223440 37 H 6.918836 9.130045 4.078585 5.631138 8.123905 38 H 8.134251 10.371133 5.841971 3.494105 9.179551 39 H 6.823041 8.853606 4.904408 3.488771 7.703863 40 H 5.325420 7.370554 2.544037 5.637950 6.421831 41 H 4.339144 4.663282 4.930588 10.708700 4.755693 42 H 7.188834 6.269512 8.307151 14.928423 7.197367 43 H 6.731376 6.055766 7.494849 14.739589 6.982686 44 H 3.256495 3.975621 4.078737 10.991974 4.129861 45 H 2.515591 4.193037 2.780143 9.242994 3.754346 46 H 5.820980 7.079933 3.034082 9.696998 6.850882 47 H 6.749486 7.975232 3.503031 10.597752 7.854524 48 H 6.204865 7.004611 4.207395 11.372261 7.108842 11 12 13 14 15 11 C 0.000000 12 C 2.541057 0.000000 13 C 3.398851 1.562950 0.000000 14 C 4.810762 2.552086 1.574732 0.000000 15 C 5.920966 3.940820 2.586212 1.542084 0.000000 16 C 5.479006 2.979509 2.532696 1.509999 2.496171 17 C 7.243232 4.794616 4.834121 3.930037 4.703234 18 C 6.719916 4.400730 4.289211 3.685854 4.383110 19 C 10.471381 9.007687 8.961514 8.945938 9.314785 20 C 7.449637 5.388175 5.305354 4.951926 5.520935 21 C 8.421240 6.417211 6.543793 6.163474 6.814023 22 C 9.314159 7.504708 7.614803 7.364192 7.933002 23 C 9.346023 7.716122 7.661149 7.569181 7.985583 24 C 8.479140 6.885323 6.636894 6.625620 6.921578 25 C 7.493260 5.684712 5.380590 5.262714 5.609184 26 C 3.308681 2.540481 1.534335 2.562118 3.020218 27 C 3.763288 3.618084 2.546528 3.641538 3.684439 28 C 4.418119 4.758910 3.819527 4.789625 4.669661 29 C 4.699745 5.123448 4.370886 5.158949 5.113197 30 C 4.336294 4.427533 3.866451 4.462536 4.655363 31 C 3.639193 3.138017 2.577629 3.168036 3.638955 32 H 3.145188 4.484316 5.308844 6.721410 7.785988 33 H 1.078703 2.879027 3.574444 4.861030 5.897483 34 H 4.453345 2.690006 1.942842 2.484640 3.104715 35 H 4.908456 2.732727 2.174282 1.090718 2.153959 36 H 8.155608 5.746976 5.889939 4.963529 5.699827 37 H 8.641303 6.555645 6.828092 6.327120 7.089648 38 H 10.136645 8.354481 8.569106 8.290487 8.908706 39 H 8.746908 7.352015 6.982557 7.100965 7.260618 40 H 6.964318 5.216100 4.678340 4.646216 4.840943 41 H 4.077668 3.860196 2.738551 3.875059 3.838510 42 H 5.530551 6.170518 5.452905 6.207863 6.073184 43 H 4.965106 5.104077 4.713809 5.139260 5.365665 44 H 2.752824 1.088908 2.193532 2.800157 4.221560 45 H 3.318444 1.088333 2.181730 2.744641 4.204191 46 H 6.141190 4.273135 2.828080 2.182967 1.090869 47 H 6.859684 4.720611 3.530205 2.171932 1.091568 48 H 5.892502 4.259350 2.850844 2.182209 1.091194 16 17 18 19 20 16 C 0.000000 17 C 2.443635 0.000000 18 C 2.235209 1.370905 0.000000 19 C 7.752400 6.615747 5.707955 0.000000 20 C 3.604384 2.537553 1.473097 4.234964 0.000000 21 C 4.731759 3.033692 2.507335 3.720030 1.404911 22 C 5.989100 4.410858 3.780152 2.454024 2.427823 23 C 6.340253 5.212651 4.279556 1.428418 2.806548 24 C 5.555711 4.947363 3.772058 2.453859 2.428111 25 C 4.171434 3.766803 2.493842 3.720887 1.404332 26 C 3.889923 6.279463 5.784976 10.324069 6.791380 27 C 4.886384 7.258537 6.569008 10.540597 7.382305 28 C 6.143088 8.553994 7.921917 11.869611 8.760307 29 C 6.613860 9.036430 8.588605 12.935155 9.577127 30 C 5.920470 8.279273 8.013481 12.771034 9.139210 31 C 4.581855 6.918556 6.664143 11.536958 7.815162 32 H 6.847147 7.989969 7.147720 9.075478 7.268308 33 H 5.744372 7.656424 7.257520 11.368344 8.132227 34 H 2.423113 4.179054 3.163836 7.115294 3.778213 35 H 2.117840 4.264341 4.334024 9.816425 5.707941 36 H 3.500318 1.078215 2.213193 6.609300 2.940329 37 H 4.838766 2.750195 2.733126 4.582357 2.163409 38 H 6.873452 5.071493 4.650686 2.677463 3.408409 39 H 6.195005 5.883345 4.638968 2.677543 3.408822 40 H 3.797015 4.039368 2.696113 4.591046 2.153062 41 H 4.892732 7.144141 6.280516 9.770183 6.907814 42 H 7.676536 10.102333 9.662693 13.946673 10.643953 43 H 6.572950 8.850683 8.723462 13.671672 9.923670 44 H 3.367272 5.116542 4.996748 9.903446 6.127652 45 H 2.571577 3.936824 3.552630 8.158861 4.500830 46 H 2.784306 4.832317 4.234804 8.640042 5.140018 47 H 2.703169 4.514643 4.434870 9.493805 5.630168 48 H 3.449532 5.734111 5.436127 10.293641 6.566276 21 22 23 24 25 21 C 0.000000 22 C 1.385735 0.000000 23 C 2.414498 1.404350 0.000000 24 C 2.791120 2.428540 1.402873 0.000000 25 C 2.416610 2.791266 2.414421 1.386938 0.000000 26 C 8.059380 9.102143 9.064635 7.960765 6.750655 27 C 8.709990 9.618367 9.379978 8.162626 7.078522 28 C 10.091985 10.998980 10.734137 9.493847 8.435263 29 C 10.873709 11.879091 11.738358 10.550933 9.412203 30 C 10.370960 11.476833 11.499182 10.405575 9.177414 31 C 9.020524 10.151204 10.236337 9.195612 7.935251 32 H 7.994757 8.467792 8.268050 7.559356 7.032652 33 H 9.140877 10.115507 10.194001 9.299967 8.234850 34 H 5.103771 6.002952 5.860603 4.750409 3.555985 35 H 6.806590 8.079302 8.416323 7.562100 6.186081 36 H 2.938102 4.256944 5.278491 5.287155 4.290084 37 H 1.082862 2.130469 3.389508 3.873755 3.403801 38 H 2.145002 1.082778 2.159601 3.409888 3.874018 39 H 3.874065 3.410181 2.158221 1.082947 2.146292 40 H 3.397449 3.872965 3.394028 2.139782 1.081706 41 H 8.252887 9.047623 8.679134 7.410745 6.426720 42 H 11.947934 12.941326 12.770392 11.561875 10.445773 43 H 11.110519 12.267928 12.371638 11.322352 10.061798 44 H 7.078305 8.245892 8.581206 7.818383 6.578102 45 H 5.428194 6.534359 6.850152 6.142440 4.952398 46 H 6.499314 7.490823 7.373670 6.213875 4.981039 47 H 6.832820 7.992543 8.149636 7.179595 5.864354 48 H 7.873223 8.980255 8.986058 7.872438 6.587203 26 27 28 29 30 26 C 0.000000 27 C 1.399016 0.000000 28 C 2.410869 1.384699 0.000000 29 C 2.836634 2.432527 1.384780 0.000000 30 C 2.450647 2.787469 2.377969 1.391671 0.000000 31 C 1.396042 2.376245 2.713991 2.394531 1.384579 32 H 5.717019 5.761192 6.569647 7.284652 7.249942 33 H 3.112414 3.653532 4.056664 4.035367 3.538324 34 H 3.214267 3.621485 5.004308 5.897721 5.659962 35 H 2.803370 4.078662 5.043152 5.119014 4.172047 36 H 7.331071 8.332369 9.623216 10.076204 9.275000 37 H 8.358760 9.151574 10.522324 11.192274 10.565160 38 H 10.074098 10.636443 12.019654 12.870824 12.422520 39 H 8.185401 8.202843 9.478228 10.625177 10.621155 40 H 5.942552 6.153525 7.486045 8.510354 8.366910 41 H 2.150009 1.080195 2.142940 3.403020 3.867487 42 H 3.918750 3.407511 2.148609 1.082307 2.163995 43 H 3.415619 3.869416 3.374269 2.162242 1.082470 44 H 2.783639 4.046774 4.994283 5.061228 4.118150 45 H 3.479958 4.506754 5.734192 6.170878 5.469063 46 H 3.351326 3.674722 4.741153 5.447613 5.234600 47 H 4.026666 4.746421 5.653136 5.978616 5.424564 48 H 2.688708 3.221187 3.949646 4.254616 3.859237 31 32 33 34 35 31 C 0.000000 32 H 6.510216 0.000000 33 H 3.035030 4.172151 0.000000 34 H 4.461129 5.184205 4.996144 0.000000 35 H 2.900606 7.168549 4.766801 3.483875 0.000000 36 H 7.915431 8.773992 8.578530 5.218950 5.204644 37 H 9.189967 8.399633 9.305012 5.626259 6.816588 38 H 11.080414 9.188317 10.947259 7.020716 8.942187 39 H 9.489105 7.663801 9.584707 5.043525 8.101395 40 H 7.184756 6.713533 7.658152 2.787818 5.654350 41 H 3.364958 5.474195 4.232730 3.178170 4.547813 42 H 3.387407 8.061631 4.804422 6.948701 6.125918 43 H 2.136207 8.006355 4.034040 6.582230 4.647488 44 H 2.863028 5.160061 2.738156 3.658384 2.534213 45 H 4.140249 4.599603 3.818576 2.567048 3.024220 46 H 4.268812 7.628974 6.262393 2.706691 3.066498 47 H 4.449602 8.729289 6.806395 3.910563 2.498624 48 H 3.077395 8.029911 5.703526 3.780227 2.480729 36 37 38 39 40 36 H 0.000000 37 H 2.327538 0.000000 38 H 4.715921 2.451811 0.000000 39 H 6.297450 4.956671 4.305371 0.000000 40 H 4.762311 4.300713 4.955722 2.466722 0.000000 41 H 8.218504 8.804358 10.087586 7.351045 5.457477 42 H 11.138720 12.273451 13.938652 11.593816 9.523038 43 H 9.798770 11.223197 13.183057 11.588702 9.291421 44 H 6.001134 7.074544 9.041784 8.344871 6.154721 45 H 4.837592 5.518558 7.342667 6.720012 4.655921 46 H 5.840215 6.931471 8.513313 6.437083 4.105065 47 H 5.403200 7.017621 8.919819 7.593869 5.207714 48 H 6.727794 8.149764 9.965948 8.137062 5.755111 41 42 43 44 45 41 H 0.000000 42 H 4.286380 0.000000 43 H 4.949559 2.520364 0.000000 44 H 4.527145 6.062632 4.592184 0.000000 45 H 4.579131 7.229129 6.122344 1.764527 0.000000 46 H 3.521448 6.395861 6.065916 4.787131 4.455845 47 H 4.917430 6.889362 6.002223 4.884270 4.842176 48 H 3.589065 5.147768 4.548861 4.413514 4.758723 46 47 48 46 H 0.000000 47 H 1.770904 0.000000 48 H 1.772547 1.766942 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): 0.2259473 0.0712993 0.0652192 Standard basis: 6-311++G(d,p) (5D, 7F) 809 basis functions, 1283 primitive gaussians, 840 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3105.2863756705 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.02D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.37D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-74642.chk" B after Tr= 0.040025 -0.016272 0.020525 Rot= 0.999999 0.000631 0.000446 -0.000737 Ang= 0.12 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= 41314563. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1137. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2879 42. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1137. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2415 571. Error on total polarization charges = 0.02171 SCF Done: E(RB3LYP) = -1795.82616781 A.U. after 13 cycles NFock= 13 Conv=0.33D-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 0.001002952 -0.000456297 -0.000425766 2 9 0.000022502 -0.000479281 -0.000050272 3 9 0.001509929 -0.000562475 -0.000861945 4 8 0.002954270 0.002277451 -0.003047227 5 7 0.002881623 0.001227962 0.000779510 6 7 -0.000296315 -0.001430349 0.001538164 7 7 0.001054116 0.001697480 -0.000655929 8 7 -0.000781652 -0.000998639 0.001050978 9 7 0.000004193 -0.000236210 0.000307979 10 6 -0.002649476 -0.000366687 -0.001823247 11 6 -0.000381830 -0.000881983 0.000772682 12 6 -0.000476082 -0.000384189 -0.000617689 13 6 -0.000750287 0.000410784 -0.000084081 14 6 0.000598009 0.000021212 -0.000507215 15 6 -0.000279021 -0.000049029 -0.000139187 16 6 -0.002671076 0.001185588 0.000178079 17 6 0.000345036 0.000062882 -0.000283537 18 6 0.000267888 -0.000301536 0.000882751 19 6 0.000234599 0.000352806 -0.000467443 20 6 0.000051987 -0.000042483 -0.000095018 21 6 -0.000094389 0.000024052 -0.000180117 22 6 0.000304516 -0.000158959 0.000054811 23 6 -0.000387743 -0.000036666 0.000234273 24 6 0.000290942 -0.000185890 0.000148630 25 6 -0.000323415 0.000280323 0.000112740 26 6 -0.000101897 -0.000456343 0.000363551 27 6 0.000134919 -0.000181583 0.000048142 28 6 -0.002201482 0.000830392 0.001425617 29 6 0.000732164 -0.000264036 -0.000468800 30 6 -0.000179324 -0.000021167 0.000243996 31 6 -0.000510365 -0.000100748 0.000165494 32 1 -0.000215512 -0.000075746 -0.000102486 33 1 0.000464913 0.000371548 0.000096756 34 1 -0.000679847 -0.001361657 0.001772037 35 1 -0.000128276 0.000118950 -0.000138532 36 1 -0.000007678 0.000060299 -0.000099962 37 1 0.000028096 -0.000057413 -0.000036169 38 1 0.000008208 -0.000003313 -0.000089764 39 1 -0.000093100 0.000029988 0.000044379 40 1 0.000073236 -0.000115879 0.000047266 41 1 0.000096340 -0.000090417 0.000056502 42 1 -0.000148940 0.000050531 0.000058470 43 1 0.000043243 -0.000006679 -0.000050211 44 1 0.000203482 0.000282592 -0.000007850 45 1 0.000218461 0.000064797 -0.000203958 46 1 -0.000059360 -0.000033088 -0.000015972 47 1 -0.000077677 -0.000061904 -0.000002038 48 1 -0.000030883 0.000051008 0.000071607 ------------------------------------------------------------------- Cartesian Forces: Max 0.003047227 RMS 0.000794465 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002547490 RMS 0.000580931 Search for a local minimum. Step number 2 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -2.64D-04 DEPred=-4.63D-04 R= 5.70D-01 TightC=F SS= 1.41D+00 RLast= 2.37D-01 DXNew= 5.0454D-01 7.0988D-01 Trust test= 5.70D-01 RLast= 2.37D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Eigenvalues --- 0.00226 0.00230 0.00253 0.00373 0.00648 Eigenvalues --- 0.00978 0.01107 0.01180 0.01297 0.01404 Eigenvalues --- 0.01591 0.01633 0.01691 0.01711 0.01761 Eigenvalues --- 0.01948 0.02046 0.02057 0.02117 0.02123 Eigenvalues --- 0.02142 0.02145 0.02157 0.02158 0.02186 Eigenvalues --- 0.02188 0.02195 0.02198 0.02215 0.02233 Eigenvalues --- 0.02236 0.02254 0.02269 0.02284 0.02320 Eigenvalues --- 0.02421 0.02476 0.02514 0.03995 0.04238 Eigenvalues --- 0.04623 0.05046 0.05345 0.05449 0.05580 Eigenvalues --- 0.05856 0.06505 0.07144 0.09668 0.12858 Eigenvalues --- 0.15365 0.15996 0.15998 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16007 0.16460 Eigenvalues --- 0.17315 0.17704 0.18462 0.21986 0.22093 Eigenvalues --- 0.22358 0.22840 0.23370 0.23552 0.23681 Eigenvalues --- 0.23858 0.24488 0.24552 0.24750 0.24997 Eigenvalues --- 0.24998 0.24999 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25360 0.26567 0.28298 0.28446 Eigenvalues --- 0.29468 0.30511 0.32028 0.33368 0.34572 Eigenvalues --- 0.34673 0.34699 0.34755 0.34790 0.34950 Eigenvalues --- 0.35360 0.35587 0.35645 0.35650 0.35675 Eigenvalues --- 0.35727 0.35775 0.35951 0.36096 0.36171 Eigenvalues --- 0.36261 0.37202 0.40897 0.41453 0.42172 Eigenvalues --- 0.42674 0.42754 0.43221 0.45150 0.45171 Eigenvalues --- 0.46270 0.46382 0.46431 0.46721 0.46947 Eigenvalues --- 0.47900 0.47937 0.48239 0.48783 0.50417 Eigenvalues --- 0.50979 0.51792 0.53134 0.53649 0.58351 Eigenvalues --- 0.61529 0.64232 1.30314 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-5.37690466D-04. DidBck=F Rises=F RFO-DIIS coefs: 0.84837 0.15163 Iteration 1 RMS(Cart)= 0.05877639 RMS(Int)= 0.00081301 Iteration 2 RMS(Cart)= 0.00138272 RMS(Int)= 0.00000836 Iteration 3 RMS(Cart)= 0.00000082 RMS(Int)= 0.00000835 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31119 -0.00103 0.00030 -0.00357 -0.00326 3.30793 R2 3.25987 0.00009 0.00050 -0.00211 -0.00161 3.25826 R3 2.58466 -0.00019 0.00034 -0.00172 -0.00138 2.58328 R4 2.56674 0.00183 -0.00137 0.00818 0.00681 2.57355 R5 2.67460 0.00104 -0.00099 0.00589 0.00490 2.67950 R6 1.84098 0.00229 -0.00045 0.00493 0.00448 1.84545 R7 2.57233 -0.00105 -0.00054 0.00092 0.00039 2.57272 R8 2.55023 0.00004 0.00101 -0.00424 -0.00323 2.54700 R9 2.74990 0.00100 -0.00104 0.00626 0.00522 2.75512 R10 2.49721 0.00000 -0.00003 0.00012 0.00008 2.49729 R11 2.57422 -0.00010 -0.00011 0.00031 0.00020 2.57442 R12 2.50151 -0.00052 -0.00124 0.00474 0.00350 2.50501 R13 2.46032 0.00126 -0.00019 0.00221 0.00202 2.46234 R14 2.61586 0.00032 -0.00015 0.00113 0.00098 2.61684 R15 2.18584 0.00029 -0.00025 0.00123 0.00098 2.18682 R16 2.04038 -0.00024 -0.00015 0.00019 0.00004 2.04041 R17 2.03845 -0.00023 0.00008 -0.00076 -0.00069 2.03777 R18 2.95355 0.00024 0.00002 0.00055 0.00057 2.95411 R19 2.05774 0.00001 0.00036 -0.00151 -0.00115 2.05659 R20 2.05665 -0.00024 0.00017 -0.00118 -0.00102 2.05564 R21 2.97581 0.00182 0.00052 0.00270 0.00323 2.97904 R22 2.89947 -0.00131 -0.00045 -0.00117 -0.00162 2.89785 R23 2.91412 0.00014 0.00003 0.00023 0.00025 2.91437 R24 2.85348 0.00162 0.00011 0.00310 0.00321 2.85670 R25 2.06116 0.00020 0.00029 -0.00083 -0.00054 2.06062 R26 2.06144 -0.00003 -0.00009 0.00034 0.00025 2.06169 R27 2.06276 0.00010 0.00017 -0.00053 -0.00036 2.06240 R28 2.06206 -0.00005 -0.00001 -0.00008 -0.00009 2.06197 R29 2.59064 -0.00042 -0.00004 -0.00046 -0.00051 2.59012 R30 2.03753 -0.00009 -0.00007 0.00013 0.00006 2.03759 R31 2.78375 0.00017 0.00012 -0.00019 -0.00007 2.78368 R32 2.69932 0.00001 0.00047 -0.00200 -0.00153 2.69779 R33 2.65490 -0.00006 -0.00038 0.00151 0.00114 2.65603 R34 2.65380 -0.00011 -0.00045 0.00178 0.00132 2.65512 R35 2.61866 0.00022 0.00011 -0.00017 -0.00006 2.61860 R36 2.04631 -0.00006 0.00013 -0.00066 -0.00053 2.04578 R37 2.65384 -0.00025 -0.00039 0.00126 0.00087 2.65471 R38 2.04615 -0.00009 0.00003 -0.00031 -0.00028 2.04588 R39 2.65105 -0.00012 -0.00032 0.00120 0.00087 2.65192 R40 2.62093 0.00026 0.00015 -0.00023 -0.00009 2.62084 R41 2.04647 -0.00011 -0.00000 -0.00019 -0.00020 2.04628 R42 2.04413 -0.00004 0.00003 -0.00021 -0.00018 2.04395 R43 2.64376 -0.00033 -0.00015 0.00009 -0.00006 2.64370 R44 2.63814 -0.00019 -0.00008 0.00002 -0.00005 2.63809 R45 2.61670 -0.00036 0.00011 -0.00098 -0.00088 2.61582 R46 2.04127 0.00014 0.00008 -0.00006 0.00002 2.04129 R47 2.61686 -0.00021 0.00014 -0.00090 -0.00076 2.61610 R48 2.62988 0.00036 0.00014 -0.00002 0.00012 2.62999 R49 2.04526 -0.00006 -0.00002 -0.00004 -0.00005 2.04521 R50 2.61648 0.00001 -0.00002 0.00014 0.00012 2.61659 R51 2.04557 -0.00001 0.00005 -0.00025 -0.00020 2.04537 A1 1.55844 0.00067 -0.00010 0.00208 0.00198 1.56043 A2 1.87362 -0.00017 0.00145 -0.00692 -0.00547 1.86815 A3 1.90284 0.00099 0.00049 0.00056 0.00104 1.90388 A4 2.11354 -0.00068 -0.00131 0.00377 0.00246 2.11600 A5 2.26679 -0.00031 0.00082 -0.00430 -0.00349 2.26331 A6 1.80101 -0.00190 -0.00149 0.00076 -0.00073 1.80029 A7 1.79830 -0.00176 -0.00102 -0.00071 -0.00173 1.79657 A8 1.96517 0.00089 0.00060 0.00030 0.00091 1.96608 A9 1.99570 0.00221 0.00174 -0.00075 0.00098 1.99668 A10 2.12965 -0.00116 -0.00089 0.00023 -0.00066 2.12900 A11 2.15781 -0.00106 -0.00085 0.00051 -0.00035 2.15747 A12 1.92692 0.00045 0.00028 0.00014 0.00042 1.92734 A13 2.14795 0.00033 0.00024 0.00070 0.00093 2.14888 A14 2.20827 -0.00078 -0.00052 -0.00088 -0.00141 2.20686 A15 1.98332 0.00106 0.00049 0.00128 0.00177 1.98509 A16 1.89616 -0.00042 0.00079 -0.00283 -0.00205 1.89411 A17 1.85530 -0.00055 -0.00124 0.00064 -0.00060 1.85470 A18 1.92577 0.00012 -0.00027 0.00456 0.00429 1.93006 A19 1.91022 -0.00046 -0.00037 -0.00187 -0.00224 1.90798 A20 1.88981 0.00020 0.00059 -0.00213 -0.00154 1.88827 A21 1.91742 -0.00088 0.00042 -0.00306 -0.00264 1.91478 A22 1.91558 0.00207 0.00146 0.00693 0.00840 1.92398 A23 1.87039 -0.00078 -0.00140 -0.00036 -0.00175 1.86863 A24 1.89982 -0.00014 0.00055 -0.00084 -0.00029 1.89953 A25 1.92356 0.00133 -0.00009 0.00234 0.00225 1.92581 A26 1.93703 -0.00160 -0.00095 -0.00498 -0.00592 1.93111 A27 1.95728 -0.00051 -0.00015 0.00268 0.00248 1.95977 A28 1.92616 0.00255 0.00158 0.00932 0.01088 1.93704 A29 1.88389 -0.00081 -0.00074 -0.00447 -0.00519 1.87870 A30 1.91528 -0.00103 -0.00014 0.00131 0.00110 1.91638 A31 1.89508 0.00044 -0.00009 -0.00457 -0.00467 1.89041 A32 1.88419 -0.00068 -0.00051 -0.00491 -0.00541 1.87878 A33 1.93465 0.00010 -0.00051 0.00271 0.00220 1.93685 A34 1.91870 0.00003 0.00068 -0.00286 -0.00218 1.91652 A35 1.93326 -0.00012 -0.00015 0.00007 -0.00008 1.93318 A36 1.89320 -0.00005 0.00015 -0.00076 -0.00061 1.89260 A37 1.89626 0.00003 -0.00034 0.00168 0.00134 1.89760 A38 1.88659 0.00002 0.00018 -0.00090 -0.00072 1.88587 A39 1.98050 -0.00103 -0.00029 -0.00142 -0.00174 1.97876 A40 2.13315 -0.00042 -0.00062 0.00128 0.00061 2.13376 A41 2.16949 0.00145 0.00089 -0.00001 0.00083 2.17032 A42 1.93012 0.00023 0.00013 -0.00024 -0.00012 1.93000 A43 2.10316 -0.00019 0.00025 -0.00158 -0.00133 2.10184 A44 2.24967 -0.00004 -0.00040 0.00182 0.00143 2.25110 A45 1.99047 -0.00075 -0.00035 -0.00069 -0.00104 1.98943 A46 2.08867 0.00057 0.00010 0.00122 0.00132 2.08999 A47 2.20394 0.00018 0.00024 -0.00052 -0.00027 2.20367 A48 2.11499 -0.00011 0.00028 -0.00148 -0.00120 2.11378 A49 2.09673 0.00032 0.00006 0.00061 0.00068 2.09741 A50 2.07146 -0.00021 -0.00034 0.00086 0.00053 2.07199 A51 2.11032 0.00011 0.00017 -0.00040 -0.00023 2.11009 A52 2.09920 -0.00006 -0.00036 0.00135 0.00098 2.10018 A53 2.07354 -0.00005 0.00018 -0.00090 -0.00072 2.07283 A54 2.09181 0.00005 0.00040 -0.00161 -0.00121 2.09060 A55 2.09745 -0.00003 0.00041 -0.00181 -0.00140 2.09604 A56 2.09389 -0.00002 -0.00081 0.00343 0.00262 2.09651 A57 2.09545 0.00014 0.00028 -0.00078 -0.00050 2.09495 A58 2.09702 -0.00008 0.00052 -0.00242 -0.00190 2.09512 A59 2.09072 -0.00007 -0.00080 0.00320 0.00240 2.09312 A60 2.09205 0.00002 0.00059 -0.00250 -0.00190 2.09014 A61 2.09358 -0.00001 -0.00077 0.00324 0.00247 2.09605 A62 2.09756 -0.00000 0.00018 -0.00074 -0.00057 2.09699 A63 2.10996 0.00010 -0.00003 0.00047 0.00043 2.11039 A64 2.08468 0.00007 -0.00042 0.00218 0.00175 2.08643 A65 2.08852 -0.00018 0.00045 -0.00265 -0.00220 2.08633 A66 2.10162 -0.00023 -0.00047 0.00141 0.00092 2.10255 A67 2.14893 -0.00017 0.00002 -0.00051 -0.00050 2.14843 A68 2.03258 0.00040 0.00044 -0.00079 -0.00037 2.03221 A69 2.09452 -0.00029 -0.00001 -0.00097 -0.00098 2.09355 A70 2.08954 0.00015 -0.00033 0.00190 0.00157 2.09111 A71 2.09912 0.00015 0.00034 -0.00093 -0.00059 2.09853 A72 2.06639 -0.00030 0.00043 -0.00266 -0.00223 2.06416 A73 2.07206 -0.00005 -0.00002 -0.00007 -0.00009 2.07198 A74 2.14473 0.00035 -0.00041 0.00272 0.00231 2.14704 A75 2.05681 -0.00020 0.00035 -0.00199 -0.00164 2.05517 A76 2.10551 0.00026 -0.00066 0.00374 0.00308 2.10859 A77 2.12087 -0.00006 0.00031 -0.00175 -0.00144 2.11942 A78 2.08040 -0.00005 -0.00005 0.00022 0.00017 2.08056 A79 2.11769 -0.00004 0.00041 -0.00203 -0.00162 2.11607 A80 2.08510 0.00009 -0.00035 0.00180 0.00145 2.08655 A81 2.08292 -0.00015 0.00022 -0.00137 -0.00116 2.08176 A82 2.04293 0.00037 0.00010 0.00057 0.00066 2.04359 A83 2.15733 -0.00022 -0.00032 0.00081 0.00049 2.15782 A84 3.14588 -0.00042 -0.00092 -0.01275 -0.01367 3.13222 A85 3.13778 0.00031 0.00103 0.00794 0.00897 3.14674 D1 -0.00397 0.00017 0.00035 0.00773 0.00807 0.00410 D2 3.12828 -0.00022 -0.00112 -0.00835 -0.00947 3.11881 D3 0.00899 -0.00011 -0.00017 -0.00523 -0.00540 0.00360 D4 -3.11143 -0.00005 0.00040 -0.00498 -0.00459 -3.11602 D5 1.27656 0.00024 -0.00804 0.04912 0.04107 1.31764 D6 -0.81179 -0.00034 -0.00990 0.04775 0.03786 -0.77393 D7 -2.91680 0.00088 -0.00874 0.05000 0.04126 -2.87554 D8 -0.00180 -0.00006 0.00002 -0.00248 -0.00246 -0.00426 D9 3.13478 0.00004 -0.00011 0.00224 0.00214 3.13692 D10 0.00255 -0.00002 -0.00033 0.00131 0.00098 0.00353 D11 -3.13032 0.00012 -0.00075 0.00715 0.00641 -3.12391 D12 -3.13345 -0.00013 -0.00017 -0.00400 -0.00416 -3.13761 D13 0.01687 0.00002 -0.00059 0.00185 0.00127 0.01814 D14 -1.65092 0.00040 -0.00076 0.01552 0.01476 -1.63617 D15 2.48146 -0.00018 -0.00134 0.01084 0.00951 2.49096 D16 0.45114 0.00009 -0.00177 0.01439 0.01262 0.46376 D17 1.48449 0.00052 -0.00093 0.02136 0.02043 1.50492 D18 -0.66631 -0.00005 -0.00151 0.01669 0.01518 -0.65113 D19 -2.69663 0.00021 -0.00194 0.02023 0.01829 -2.67833 D20 0.00052 0.00013 0.00030 0.00292 0.00322 0.00374 D21 3.13613 0.00001 0.00011 0.00001 0.00013 3.13626 D22 0.00096 -0.00015 -0.00049 -0.00218 -0.00267 -0.00172 D23 -3.13455 -0.00003 -0.00031 0.00078 0.00048 -3.13407 D24 -0.00208 0.00010 0.00048 0.00044 0.00092 -0.00116 D25 3.13042 -0.00005 0.00091 -0.00565 -0.00472 3.12569 D26 -0.00222 -0.00017 -0.00044 -0.00799 -0.00842 -0.01064 D27 -3.13424 0.00023 0.00109 0.00846 0.00955 -3.12470 D28 0.00951 0.00008 0.00031 0.00387 0.00418 0.01369 D29 3.13661 0.00006 -0.00006 0.00431 0.00425 3.14086 D30 0.96769 -0.00122 -0.01071 -0.00189 -0.01260 0.95509 D31 3.06563 0.00070 -0.00832 0.00422 -0.00410 3.06152 D32 -1.08941 -0.00053 -0.00919 -0.00101 -0.01021 -1.09962 D33 3.10221 -0.00092 -0.00953 -0.00124 -0.01076 3.09146 D34 -1.08303 0.00100 -0.00714 0.00487 -0.00226 -1.08529 D35 1.04511 -0.00023 -0.00801 -0.00035 -0.00836 1.03675 D36 -1.10312 -0.00089 -0.00920 -0.00223 -0.01143 -1.11455 D37 0.99481 0.00103 -0.00680 0.00388 -0.00293 0.99188 D38 3.12296 -0.00020 -0.00768 -0.00135 -0.00903 3.11393 D39 -1.08730 0.00025 0.00336 0.01901 0.02236 -1.06494 D40 1.05386 0.00040 0.00421 0.02929 0.03352 1.08738 D41 3.10917 0.00054 0.00404 0.02596 0.03001 3.13918 D42 3.09682 0.00015 0.00160 0.01908 0.02067 3.11748 D43 -1.04521 0.00031 0.00246 0.02936 0.03183 -1.01338 D44 1.01010 0.00044 0.00229 0.02603 0.02831 1.03842 D45 0.97687 -0.00040 0.00196 0.01987 0.02181 0.99867 D46 3.11802 -0.00024 0.00281 0.03015 0.03297 -3.13219 D47 -1.10984 -0.00010 0.00264 0.02683 0.02946 -1.08039 D48 -0.00080 0.00033 -0.00307 -0.05106 -0.05413 -0.05492 D49 -3.13107 0.00012 -0.00267 -0.06304 -0.06571 3.08641 D50 2.08509 -0.00044 -0.00345 -0.05364 -0.05709 2.02800 D51 -1.04518 -0.00066 -0.00305 -0.06562 -0.06867 -1.11386 D52 -2.09213 -0.00078 -0.00344 -0.05640 -0.05985 -2.15198 D53 1.06078 -0.00100 -0.00304 -0.06838 -0.07143 0.98936 D54 1.02701 0.00107 -0.00064 0.01429 0.01365 1.04065 D55 3.11996 0.00109 -0.00034 0.01322 0.01288 3.13284 D56 -1.07936 0.00105 0.00023 0.01031 0.01054 -1.06882 D57 -1.12030 -0.00110 -0.00245 -0.00046 -0.00290 -1.12320 D58 0.97266 -0.00108 -0.00216 -0.00152 -0.00368 0.96898 D59 3.05652 -0.00112 -0.00159 -0.00443 -0.00601 3.05051 D60 3.10716 0.00004 -0.00171 0.00739 0.00568 3.11284 D61 -1.08307 0.00006 -0.00141 0.00632 0.00491 -1.07816 D62 1.00079 0.00002 -0.00084 0.00341 0.00257 1.00337 D63 2.35029 -0.00002 -0.00447 0.01168 0.00720 2.35749 D64 -0.80168 -0.00046 -0.00612 -0.00618 -0.01231 -0.81399 D65 -1.76734 0.00036 -0.00367 0.02235 0.01869 -1.74865 D66 1.36387 -0.00008 -0.00532 0.00449 -0.00082 1.36305 D67 0.29515 -0.00007 -0.00416 0.01474 0.01059 0.30574 D68 -2.85682 -0.00051 -0.00581 -0.00312 -0.00893 -2.86575 D69 -0.01230 0.00005 -0.00003 0.00205 0.00201 -0.01028 D70 -3.13827 0.00006 0.00036 0.00156 0.00192 -3.13635 D71 3.10586 -0.00002 -0.00064 0.00172 0.00107 3.10693 D72 -0.02012 0.00000 -0.00025 0.00123 0.00098 -0.01913 D73 2.85103 0.00007 -0.00097 0.00766 0.00669 2.85772 D74 -0.29352 0.00006 -0.00111 0.00806 0.00694 -0.28658 D75 -0.30698 0.00004 -0.00138 0.00815 0.00677 -0.30021 D76 2.83166 0.00003 -0.00153 0.00855 0.00702 2.83868 D77 3.12677 0.00002 -0.00029 0.00193 0.00163 3.12841 D78 -0.03140 0.00002 -0.00097 0.00480 0.00383 -0.02757 D79 -0.01191 0.00003 -0.00015 0.00154 0.00139 -0.01052 D80 3.11310 0.00003 -0.00082 0.00441 0.00359 3.11669 D81 -3.12918 -0.00001 0.00040 -0.00215 -0.00175 -3.13094 D82 0.00470 -0.00003 0.00055 -0.00346 -0.00290 0.00179 D83 0.00953 -0.00002 0.00025 -0.00176 -0.00151 0.00802 D84 -3.13977 -0.00004 0.00041 -0.00307 -0.00266 3.14075 D85 0.00640 -0.00001 -0.00011 0.00018 0.00007 0.00647 D86 3.13882 -0.00001 -0.00031 0.00093 0.00062 3.13944 D87 -3.11885 -0.00001 0.00056 -0.00267 -0.00211 -3.12096 D88 0.01357 -0.00001 0.00036 -0.00192 -0.00156 0.01201 D89 3.14101 -0.00003 0.00017 -0.00170 -0.00153 3.13947 D90 0.00167 -0.00002 0.00027 -0.00170 -0.00143 0.00024 D91 0.00857 -0.00003 0.00036 -0.00242 -0.00206 0.00650 D92 -3.13077 -0.00001 0.00046 -0.00242 -0.00196 -3.13273 D93 3.13984 0.00004 -0.00007 0.00148 0.00141 3.14125 D94 0.00134 0.00003 -0.00037 0.00257 0.00220 0.00354 D95 -0.00401 0.00002 -0.00017 0.00148 0.00131 -0.00270 D96 3.14068 0.00002 -0.00047 0.00257 0.00209 -3.14041 D97 -0.00168 -0.00000 -0.00009 0.00027 0.00017 -0.00151 D98 -3.13555 0.00002 -0.00025 0.00156 0.00131 -3.13424 D99 3.13681 0.00000 0.00021 -0.00082 -0.00061 3.13620 D100 0.00294 0.00002 0.00005 0.00047 0.00053 0.00347 D101 -3.13229 -0.00004 0.00020 -0.00395 -0.00376 -3.13605 D102 0.01039 -0.00011 -0.00062 -0.00271 -0.00333 0.00706 D103 -0.00128 0.00016 -0.00018 0.00726 0.00707 0.00579 D104 3.14139 0.00009 -0.00100 0.00850 0.00750 -3.13429 D105 -0.00773 -0.00014 -0.00044 -0.00030 -0.00073 -0.00847 D106 3.13221 0.00009 -0.00030 0.00583 0.00552 3.13773 D107 -3.13842 -0.00034 -0.00004 -0.01185 -0.01189 3.13288 D108 0.00153 -0.00012 0.00009 -0.00573 -0.00564 -0.00411 D109 3.14138 -0.00007 0.00027 -0.00368 -0.00341 3.13797 D110 0.00047 -0.00009 0.00019 -0.00423 -0.00404 -0.00358 D111 -0.00130 -0.00000 0.00109 -0.00493 -0.00384 -0.00515 D112 3.14097 -0.00003 0.00101 -0.00549 -0.00448 3.13650 D113 -3.14068 -0.00005 -0.00017 -0.00145 -0.00162 3.14088 D114 0.00040 0.00002 -0.00028 0.00170 0.00142 0.00182 D115 0.00022 -0.00003 -0.00009 -0.00089 -0.00099 -0.00077 D116 3.14131 0.00004 -0.00020 0.00225 0.00205 -3.13982 D117 -0.00003 0.00007 -0.00000 0.00259 0.00259 0.00256 D118 -3.14115 0.00011 0.00008 0.00370 0.00378 -3.13737 D119 -3.14111 -0.00000 0.00011 -0.00059 -0.00047 -3.14159 D120 0.00095 0.00004 0.00019 0.00052 0.00072 0.00167 D121 3.13910 0.00023 0.00013 0.00679 0.00693 -3.13716 D122 -0.00088 0.00000 0.00000 0.00081 0.00080 -0.00008 D123 -0.00295 0.00019 0.00005 0.00571 0.00576 0.00280 D124 3.14025 -0.00003 -0.00008 -0.00028 -0.00037 3.13988 Item Value Threshold Converged? Maximum Force 0.002547 0.000450 NO RMS Force 0.000581 0.000300 NO Maximum Displacement 0.309166 0.001800 NO RMS Displacement 0.058764 0.001200 NO Predicted change in Energy=-2.801563D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.953459 7.995013 6.708751 2 9 0 -2.047218 10.730321 2.752690 3 9 0 2.410134 9.441697 -0.088226 4 8 0 1.124712 8.410357 4.432625 5 7 0 1.148483 11.237758 5.079564 6 7 0 2.164715 11.031326 5.961684 7 7 0 2.683908 12.717091 4.555094 8 7 0 -0.476343 7.366270 6.507596 9 7 0 3.708570 4.142406 12.030448 10 6 0 3.059507 11.936712 5.606697 11 6 0 1.480839 12.249401 4.253293 12 6 0 -0.062878 10.427392 5.118555 13 6 0 -0.025531 9.193293 4.159725 14 6 0 -1.331702 8.338409 4.379387 15 6 0 -1.393175 7.113549 3.444307 16 6 0 -1.449962 7.890563 5.818375 17 6 0 -2.172888 7.289087 8.074487 18 6 0 -0.857446 7.024903 7.794384 19 6 0 2.946054 4.632919 11.311342 20 6 0 0.123497 6.417814 8.710407 21 6 0 -0.109542 6.369242 10.095614 22 6 0 0.809139 5.783232 10.951649 23 6 0 1.994723 5.235615 10.433961 24 6 0 2.244112 5.284239 9.053820 25 6 0 1.315665 5.870784 8.206815 26 6 0 0.079790 9.654571 2.701069 27 6 0 1.207931 9.338040 1.936698 28 6 0 1.294786 9.765500 0.622988 29 6 0 0.301885 10.504620 0.003024 30 6 0 -0.829515 10.823539 0.748103 31 6 0 -0.914924 10.397570 2.062823 32 1 0 4.001877 12.042549 6.123006 33 1 0 0.829225 12.612488 3.474587 34 1 0 0.947759 7.920040 5.258440 35 1 0 -2.186615 8.979191 4.161300 36 1 0 -2.725740 7.095385 8.979722 37 1 0 -1.008565 6.803326 10.514312 38 1 0 0.617330 5.754779 12.016774 39 1 0 3.156572 4.861997 8.651728 40 1 0 1.508319 5.900223 7.142906 41 1 0 2.007998 8.759101 2.374383 42 1 0 0.406304 10.819054 -1.027294 43 1 0 -1.641730 11.395588 0.318478 44 1 0 -0.913504 11.065751 4.887633 45 1 0 -0.165879 10.082563 6.145094 46 1 0 -0.538468 6.455173 3.606473 47 1 0 -2.306287 6.547356 3.636019 48 1 0 -1.401822 7.425210 2.398650 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.894242 0.000000 3 F 8.778378 5.440528 0.000000 4 O 4.688789 4.273822 4.811867 0.000000 5 N 5.476821 3.985516 5.614593 2.900567 0.000000 6 N 5.997750 5.303643 6.260077 3.207663 1.361425 7 N 7.662647 5.438701 5.688900 4.581926 2.195683 8 N 2.563568 5.280512 7.492931 2.821170 4.434835 9 N 9.356583 12.751726 13.290247 9.089479 10.257332 10 C 7.273738 5.973222 6.251315 4.190114 2.102003 11 C 6.617559 4.123906 5.253149 3.859694 1.347815 12 C 4.098859 3.102691 5.847901 2.439118 1.457947 13 C 4.062779 2.903347 4.902984 1.417929 2.530662 14 C 2.859012 2.979824 5.931117 2.458044 3.879148 15 C 3.723984 3.739940 5.688956 2.999707 5.113042 16 C 1.750480 4.221299 7.224561 2.969754 4.301334 17 C 1.724197 6.338722 9.605607 5.039302 5.965993 18 C 2.552055 6.369016 8.868682 4.141239 5.398347 19 C 8.203156 11.634500 12.383929 8.056244 9.256901 20 C 3.995227 7.668385 9.580633 4.824115 6.120906 21 C 4.711882 8.757405 10.931576 6.144834 7.102524 22 C 6.086978 9.992767 11.739948 7.035555 8.021745 23 C 6.780558 10.272829 11.339317 6.844848 8.087732 24 C 6.313667 9.369075 10.044353 5.690441 7.241513 25 C 4.998196 8.041864 9.097087 4.553066 6.213861 26 C 5.293037 2.384128 3.640877 2.374493 3.050545 27 C 6.472509 3.633220 2.357192 2.664052 3.672883 28 C 7.630120 4.078665 1.361864 4.047058 4.695745 29 C 7.865251 3.623519 2.362805 4.968335 5.198604 30 C 6.931163 2.347309 3.619981 4.818522 4.779708 31 C 5.613604 1.367015 4.073906 3.704739 3.750238 32 H 8.068602 7.047874 6.919356 4.932371 3.142979 33 H 6.788932 3.512494 5.024622 4.320076 2.137231 34 H 4.162754 4.811065 5.748114 0.976572 3.328595 35 H 2.836576 2.251681 6.277140 3.370768 4.131248 36 H 2.453262 7.242174 10.682231 6.101740 6.883320 37 H 4.436781 8.760301 11.448245 6.642314 7.338497 38 H 6.778221 10.847999 12.780396 8.051636 8.858333 39 H 7.136065 9.814037 9.895333 5.875385 7.579123 40 H 4.948141 7.432745 8.102134 3.713967 5.733773 41 H 6.632241 4.524777 2.586908 2.266754 3.768357 42 H 8.894358 4.507319 2.606587 6.010711 6.166024 43 H 7.356639 2.555854 4.516714 5.787143 5.520701 44 H 4.111851 2.440451 6.200266 3.378235 2.078031 45 H 3.527913 3.932866 6.775015 2.719273 2.048751 46 H 4.222252 4.613259 5.591456 2.696561 5.280996 47 H 3.457778 4.283058 6.670220 3.984609 6.001594 48 H 4.616191 3.386095 4.978130 3.389830 5.312897 6 7 8 9 10 6 N 0.000000 7 N 2.256071 0.000000 8 N 4.550368 6.513888 0.000000 9 N 9.309705 11.421736 7.642558 0.000000 10 C 1.321511 1.362327 5.848316 10.121119 0.000000 11 C 2.206806 1.325592 5.723409 11.452960 2.102777 12 C 2.457188 3.620088 3.386865 10.074677 3.502230 13 C 3.379734 4.462569 3.008944 10.069917 4.374647 14 C 4.688325 5.943807 2.491177 10.077177 5.808337 15 C 5.860440 7.018272 3.207520 10.420044 6.911238 16 C 4.790702 6.479208 1.303012 8.902189 6.062297 17 C 6.105988 8.089364 2.310707 7.755177 7.420805 18 C 5.342629 7.445482 1.384773 6.863054 6.652396 19 C 8.376691 10.538949 6.500768 1.157215 9.268292 20 C 5.745133 7.968891 2.472197 5.390073 6.979356 21 C 6.632998 8.876706 3.741990 4.824972 7.822402 22 C 7.367484 9.618163 4.889589 3.501830 8.455648 23 C 7.322597 9.539839 5.105116 2.584791 8.327121 24 C 6.526609 8.699382 4.268371 3.508380 7.536772 25 C 5.691459 7.879028 2.887061 4.830471 6.826206 26 C 4.107795 4.426948 4.476075 11.427568 4.746531 27 C 4.470253 4.522443 5.255260 11.624611 4.863160 28 C 5.555247 5.109110 6.597107 12.945103 5.715397 29 C 6.265236 5.593783 7.263906 14.026482 6.407537 30 C 6.015814 5.515692 6.726752 13.875268 6.322150 31 C 5.008686 4.954107 5.397883 12.643469 5.542932 32 H 2.103274 2.156478 6.486136 9.868949 1.079740 33 H 3.235623 2.149019 6.198908 12.378839 3.158595 34 H 3.414036 5.149816 1.973605 8.231202 4.551310 35 H 5.136800 6.152151 3.321393 10.957700 6.193375 36 H 6.965396 8.969125 3.353293 7.708914 8.263463 37 H 6.976541 9.171655 4.080924 5.624102 8.184470 38 H 8.179271 10.412550 5.843293 3.486502 9.234155 39 H 6.802995 8.871771 4.905789 3.498322 7.702807 40 H 5.306069 7.385694 2.547901 5.640841 6.419138 41 H 4.249270 4.569250 5.019499 10.837223 4.653036 42 H 7.209915 6.320845 8.335187 15.032871 7.231769 43 H 6.816707 6.197293 7.476544 14.778518 7.096458 44 H 3.260399 3.972264 4.062210 10.968868 4.130429 45 H 2.522986 4.194058 2.757905 9.215975 3.759103 46 H 5.813381 7.105998 3.041458 9.713371 6.855187 47 H 6.745707 7.988265 3.502180 10.603241 7.856238 48 H 6.198344 7.024773 4.212294 11.387029 7.109759 11 12 13 14 15 11 C 0.000000 12 C 2.539971 0.000000 13 C 3.408475 1.563249 0.000000 14 C 4.818935 2.553455 1.576439 0.000000 15 C 5.940656 3.943901 2.589906 1.542219 0.000000 16 C 5.480743 2.974769 2.545040 1.511700 2.498635 17 C 7.249548 4.799857 4.854122 3.932229 4.698652 18 C 6.730697 4.400947 4.313322 3.689502 4.383839 19 C 10.486835 8.998900 8.987377 8.948846 9.320551 20 C 7.464292 5.386359 5.332373 4.956211 5.524143 21 C 8.440278 6.421984 6.573972 6.168188 6.814807 22 C 9.334371 7.506905 7.645614 7.369311 7.936001 23 C 9.362581 7.709852 7.688347 7.572998 7.991230 24 C 8.493593 6.874630 6.662143 6.630590 6.931297 25 C 7.506289 5.674541 5.405258 5.267535 5.618164 26 C 3.332489 2.542015 1.533475 2.557604 3.029657 27 C 3.730565 3.595254 2.546415 3.662749 3.739920 28 C 4.402669 4.742518 3.818268 4.800580 4.713579 29 C 4.743309 5.129101 4.370920 5.149139 5.120061 30 C 4.433641 4.454830 3.865651 4.428802 4.620742 31 C 3.737260 3.172439 2.576490 3.127350 3.594721 32 H 3.145513 4.487749 5.309684 6.723683 7.783127 33 H 1.078339 2.876304 3.590393 4.874015 5.931131 34 H 4.476367 2.706985 1.943100 2.478650 3.069443 35 H 4.914565 2.742970 2.171665 1.090432 2.150406 36 H 8.160779 5.753409 5.909714 4.965031 5.693583 37 H 8.663557 6.568286 6.859962 6.332314 7.087252 38 H 10.158612 8.359511 8.600573 8.294790 8.909297 39 H 8.759455 7.336334 7.004569 7.105135 7.272340 40 H 6.975864 5.202107 4.700678 4.652688 4.854942 41 H 3.998799 3.821282 2.740658 3.917986 3.926901 42 H 5.575403 6.176163 5.452958 6.197295 6.079811 43 H 5.095312 5.144990 4.713533 5.092490 5.307396 44 H 2.745231 1.088298 2.196462 2.805636 4.234758 45 H 3.314480 1.087796 2.179952 2.742067 4.197089 46 H 6.170012 4.276809 2.840157 2.184764 1.091000 47 H 6.872893 4.720749 3.532294 2.170319 1.091376 48 H 5.917960 4.266585 2.849856 2.182240 1.091149 16 17 18 19 20 16 C 0.000000 17 C 2.444266 0.000000 18 C 2.237198 1.370634 0.000000 19 C 7.753056 6.613322 5.705890 0.000000 20 C 3.606746 2.537104 1.473060 4.232911 0.000000 21 C 4.733489 3.031249 2.506972 3.718800 1.405512 22 C 5.991234 4.408871 3.779890 2.453366 2.428160 23 C 6.341785 5.210840 4.278292 1.427609 2.805302 24 C 5.559426 4.948576 3.773030 2.452212 2.428978 25 C 4.175266 3.768169 2.494895 3.718677 1.405031 26 C 3.894799 6.288376 5.808220 10.371559 6.825734 27 C 4.922093 7.300725 6.627886 10.632176 7.455659 28 C 6.167745 8.583835 7.973200 11.971257 8.830928 29 C 6.612153 9.033973 8.611491 13.013322 9.620413 30 C 5.890243 8.244568 8.005030 12.812522 9.149696 31 C 4.547034 6.883694 6.650488 11.561723 7.817107 32 H 6.859616 8.033143 7.182151 9.106932 7.305760 33 H 5.743223 7.649206 7.261310 11.382847 8.141613 34 H 2.462409 4.250489 3.238989 7.171888 3.853852 35 H 2.115105 4.262590 4.334194 9.816184 5.708910 36 H 3.500576 1.078248 2.213711 6.608285 2.941052 37 H 4.840324 2.746700 2.733119 4.580931 2.164314 38 H 6.874258 5.067647 4.649382 2.679395 3.408158 39 H 6.198408 5.884481 4.639563 2.677749 3.409333 40 H 3.803586 4.043275 2.699291 4.587919 2.154691 41 H 4.957108 7.220244 6.371391 9.888101 7.012715 42 H 7.673654 10.097292 9.685797 14.034263 10.689889 43 H 6.524634 8.792107 8.695239 13.697610 9.915581 44 H 3.351997 5.099536 4.978032 9.876312 6.106742 45 H 2.561343 3.943874 3.542274 8.128521 4.482740 46 H 2.789924 4.830102 4.238507 8.650289 5.146818 47 H 2.701884 4.501995 4.429356 9.495406 5.627615 48 H 3.451578 5.729589 5.437880 10.302281 6.571128 21 22 23 24 25 21 C 0.000000 22 C 1.385705 0.000000 23 C 2.414026 1.404811 0.000000 24 C 2.793252 2.431028 1.403335 0.000000 25 C 2.418107 2.792552 2.413450 1.386891 0.000000 26 C 8.093734 9.142826 9.109981 8.008841 6.793944 27 C 8.781652 9.698712 9.468495 8.255931 7.165740 28 C 10.160579 11.080413 10.828895 9.594887 8.525473 29 C 10.914715 11.934035 11.808157 10.627396 9.476412 30 C 10.379552 11.497923 11.533303 10.445859 9.206735 31 C 9.022295 10.162467 10.256109 9.219528 7.950847 32 H 8.054303 8.525750 8.303454 7.573253 7.046182 33 H 9.148629 10.126480 10.208307 9.318422 8.251132 34 H 5.188557 6.082581 5.923537 4.799260 3.609394 35 H 6.807507 8.080689 8.416902 7.564441 6.188244 36 H 2.935471 4.255069 5.277910 5.290102 4.293017 37 H 1.082580 2.129766 3.388793 3.875638 3.405323 38 H 2.144006 1.082632 2.161490 3.412759 3.875166 39 H 3.876093 3.413027 2.160055 1.082843 2.145818 40 H 3.399403 3.874153 3.392541 2.138322 1.081612 41 H 8.355406 9.157649 8.796131 7.532947 6.545148 42 H 11.991081 13.000648 12.847499 11.646483 10.515754 43 H 11.099737 12.270682 12.389192 11.347007 10.074499 44 H 7.058797 8.224645 8.556286 7.794455 6.555444 45 H 5.422042 6.522106 6.823158 6.106771 4.917799 46 H 6.503869 7.497943 7.383696 6.227955 4.994243 47 H 6.825232 7.988004 8.150545 7.187084 5.870985 48 H 7.875806 8.985445 8.994280 7.884661 6.598163 26 27 28 29 30 26 C 0.000000 27 C 1.398985 0.000000 28 C 2.409761 1.384234 0.000000 29 C 2.837492 2.433296 1.384380 0.000000 30 C 2.451000 2.787590 2.376501 1.391732 0.000000 31 C 1.396016 2.375926 2.712095 2.394756 1.384642 32 H 5.726680 5.713639 6.539380 7.315009 7.329251 33 H 3.147898 3.637380 4.056317 4.095479 3.658617 34 H 3.209690 3.621102 5.001357 5.892080 5.650854 35 H 2.779389 4.074380 5.025743 5.080436 4.110140 36 H 7.337705 8.373020 9.650345 10.068292 9.233329 37 H 8.388139 9.214830 10.579140 11.220697 10.562813 38 H 10.113341 10.714312 12.098066 12.922488 12.440604 39 H 8.236850 8.302035 9.590165 10.713941 10.672215 40 H 5.988801 6.246072 7.582566 8.581018 8.402263 41 H 2.150948 1.080206 2.142171 3.403088 3.867580 42 H 3.919608 3.408997 2.150071 1.082278 2.163170 43 H 3.416360 3.869460 3.372394 2.161244 1.082364 44 H 2.785520 4.024114 4.975379 5.064726 4.147461 45 H 3.479201 4.489127 5.720816 6.174299 5.487893 46 H 3.382032 3.761513 4.818742 5.485350 5.228538 47 H 4.027688 4.798472 5.692323 5.971696 5.367183 48 H 2.693822 3.268506 3.987685 4.257277 3.821058 31 32 33 34 35 31 C 0.000000 32 H 6.585284 0.000000 33 H 3.152935 4.171891 0.000000 34 H 4.451933 5.202903 5.021479 0.000000 35 H 2.834185 7.178432 4.771553 3.485659 0.000000 36 H 7.875721 8.825876 8.566371 5.293637 5.201594 37 H 9.184499 8.475704 9.310294 5.718256 6.817841 38 H 11.089835 9.258926 10.956369 7.104408 8.942450 39 H 9.520153 7.659589 9.606740 5.073942 8.103387 40 H 7.204546 6.707175 7.679339 2.818706 5.658848 41 H 3.365282 5.367379 4.177146 3.185265 4.564678 42 H 3.387051 8.096411 4.864381 6.943191 6.085214 43 H 2.137061 8.121663 4.188973 6.571766 4.571997 44 H 2.902761 5.161517 2.725106 3.673866 2.549922 45 H 4.162359 4.605673 3.810822 2.588986 3.039119 46 H 4.250537 7.626692 6.308764 2.661521 3.065108 47 H 4.385771 8.727840 6.829592 3.886557 2.490796 48 H 3.030639 8.024376 5.748310 3.734137 2.477437 36 37 38 39 40 36 H 0.000000 37 H 2.321412 0.000000 38 H 4.711372 2.449567 0.000000 39 H 6.300572 4.958462 4.309100 0.000000 40 H 4.767553 4.303101 4.956773 2.463980 0.000000 41 H 8.294982 8.898491 10.194881 7.477412 5.582264 42 H 11.127254 12.301894 13.994253 11.693330 9.600078 43 H 9.730570 11.200215 13.182269 11.625600 9.310998 44 H 5.982742 7.059520 9.020783 8.319886 6.134669 45 H 4.848838 5.527529 7.336194 6.676541 4.614167 46 H 5.836595 6.932563 8.518191 6.453381 4.123550 47 H 5.388084 7.004321 8.911384 7.605301 5.221902 48 H 6.721016 8.148948 9.968732 8.151687 5.770829 41 42 43 44 45 41 H 0.000000 42 H 4.287218 0.000000 43 H 4.949579 2.517526 0.000000 44 H 4.491351 6.065403 4.638565 0.000000 45 H 4.549236 7.232770 6.152368 1.762615 0.000000 46 H 3.648371 6.434893 6.036208 4.799942 4.443126 47 H 5.009650 6.881282 5.912112 4.891040 4.834717 48 H 3.661519 5.150203 4.488716 4.437007 4.756566 46 47 48 46 H 0.000000 47 H 1.770467 0.000000 48 H 1.773468 1.766286 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): 0.2274924 0.0709888 0.0645168 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 3101.1681620621 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.01D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.32D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-74642.chk" B after Tr= 0.026556 0.005833 -0.008839 Rot= 1.000000 -0.000181 0.000577 -0.000501 Ang= -0.09 deg. ExpMin= 3.60D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41181075. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 758. Iteration 1 A*A^-1 deviation from orthogonality is 2.57D-15 for 1622 1472. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 758. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3129 758. Error on total polarization charges = 0.02173 SCF Done: E(RB3LYP) = -1795.82609232 A.U. after 13 cycles NFock= 13 Conv=0.31D-08 -V/T= 2.0034 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000016336 0.000617528 -0.000243718 2 9 0.000257658 0.001207727 0.000002461 3 9 -0.000311588 0.000054699 0.000120480 4 8 -0.000681927 -0.000641105 0.001118467 5 7 0.001132656 -0.000089891 0.000954449 6 7 -0.000322887 -0.001804595 0.001200600 7 7 -0.000244493 0.000697593 -0.000846706 8 7 0.000056942 0.000011958 -0.000623786 9 7 -0.000215900 0.000405446 -0.000780934 10 6 -0.002752173 0.000104511 -0.001577937 11 6 0.001281208 0.000594032 0.000544276 12 6 0.001207802 -0.000111335 -0.000477544 13 6 -0.001259332 -0.000135162 -0.000072101 14 6 0.000169075 0.000272288 0.000644348 15 6 0.000105910 -0.000041289 0.000196084 16 6 -0.000196102 -0.000783449 -0.000075965 17 6 -0.000091821 -0.000114051 -0.000204199 18 6 0.000660724 -0.000184837 -0.000129733 19 6 0.000284595 -0.000718040 0.001534216 20 6 0.000319965 -0.000075015 -0.000021753 21 6 0.000294317 -0.000271543 -0.000681493 22 6 0.000468806 -0.000120405 -0.000598106 23 6 0.000245570 0.000053872 -0.000284255 24 6 -0.000674555 0.000226951 0.000597499 25 6 -0.000643658 0.000321824 0.000170082 26 6 -0.000315269 -0.000913595 -0.000276333 27 6 0.000261891 0.000193216 0.000318449 28 6 0.000053051 0.000130665 0.000013018 29 6 0.000499730 -0.000247883 -0.000275407 30 6 -0.000085759 0.000030456 0.000274493 31 6 -0.000104374 0.000210442 0.000034208 32 1 -0.000195374 -0.000087916 -0.000112400 33 1 0.000147816 0.000157433 -0.000301750 34 1 0.000584412 0.000950261 -0.000070202 35 1 0.000256088 -0.000264111 0.000285876 36 1 0.000059560 0.000003984 -0.000092203 37 1 -0.000096296 0.000129291 -0.000071925 38 1 0.000282092 -0.000115448 0.000027177 39 1 0.000014633 0.000014011 0.000244377 40 1 -0.000161420 0.000121665 -0.000038328 41 1 0.000055522 -0.000098465 0.000076166 42 1 0.000074527 -0.000041071 0.000087401 43 1 -0.000101647 0.000000957 0.000066276 44 1 -0.000507480 0.000519510 -0.000644868 45 1 0.000220004 0.000019035 0.000132659 46 1 -0.000056506 0.000011936 -0.000126029 47 1 -0.000146229 -0.000182101 -0.000023435 48 1 0.000153898 -0.000019984 0.000008046 ------------------------------------------------------------------- Cartesian Forces: Max 0.002752173 RMS 0.000538737 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002190974 RMS 0.000516214 Search for a local minimum. Step number 3 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= 7.55D-05 DEPred=-2.80D-04 R=-2.69D-01 Trust test=-2.69D-01 RLast= 2.04D-01 DXMaxT set to 2.52D-01 ITU= -1 1 0 Eigenvalues --- 0.00216 0.00233 0.00256 0.00540 0.00688 Eigenvalues --- 0.00946 0.01098 0.01175 0.01331 0.01485 Eigenvalues --- 0.01593 0.01638 0.01693 0.01761 0.01812 Eigenvalues --- 0.01953 0.02044 0.02057 0.02116 0.02122 Eigenvalues --- 0.02145 0.02153 0.02156 0.02158 0.02186 Eigenvalues --- 0.02188 0.02195 0.02198 0.02228 0.02235 Eigenvalues --- 0.02252 0.02268 0.02283 0.02318 0.02417 Eigenvalues --- 0.02468 0.02513 0.02542 0.03993 0.04366 Eigenvalues --- 0.04698 0.05316 0.05376 0.05425 0.05591 Eigenvalues --- 0.05855 0.06492 0.07167 0.09666 0.12696 Eigenvalues --- 0.14850 0.15996 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16061 0.16706 Eigenvalues --- 0.17334 0.17821 0.19397 0.21861 0.22057 Eigenvalues --- 0.22198 0.22581 0.23199 0.23536 0.23706 Eigenvalues --- 0.23749 0.24333 0.24660 0.24840 0.24996 Eigenvalues --- 0.24997 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25344 0.26484 0.27727 0.28292 0.28558 Eigenvalues --- 0.29321 0.30950 0.32183 0.33409 0.34570 Eigenvalues --- 0.34600 0.34684 0.34749 0.34941 0.34979 Eigenvalues --- 0.35366 0.35577 0.35646 0.35647 0.35676 Eigenvalues --- 0.35728 0.35774 0.35954 0.36117 0.36171 Eigenvalues --- 0.36269 0.36784 0.40753 0.41426 0.41823 Eigenvalues --- 0.42182 0.42734 0.43295 0.45166 0.45431 Eigenvalues --- 0.46170 0.46384 0.46437 0.46740 0.46965 Eigenvalues --- 0.47897 0.48016 0.48223 0.48859 0.49706 Eigenvalues --- 0.50918 0.51466 0.53176 0.53615 0.58706 Eigenvalues --- 0.61808 0.64246 1.30262 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 1 RFO step: Lambda=-5.83048386D-04. EnCoef did 3 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.37933 0.34337 0.27730 Iteration 1 RMS(Cart)= 0.09747597 RMS(Int)= 0.00091935 Iteration 2 RMS(Cart)= 0.00269360 RMS(Int)= 0.00000381 Iteration 3 RMS(Cart)= 0.00000140 RMS(Int)= 0.00000377 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000377 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30793 -0.00046 0.00258 -0.00587 -0.00329 3.30464 R2 3.25826 0.00040 0.00192 -0.00295 -0.00103 3.25723 R3 2.58328 0.00008 0.00148 -0.00269 -0.00120 2.58208 R4 2.57355 -0.00033 -0.00673 0.01254 0.00581 2.57936 R5 2.67950 -0.00005 -0.00486 0.00917 0.00431 2.68381 R6 1.84545 -0.00064 -0.00360 0.00680 0.00320 1.84865 R7 2.57272 -0.00133 -0.00122 0.00089 -0.00033 2.57239 R8 2.54700 0.00085 0.00386 -0.00630 -0.00244 2.54456 R9 2.75512 -0.00103 -0.00514 0.00868 0.00354 2.75866 R10 2.49729 0.00005 -0.00011 0.00022 0.00011 2.49740 R11 2.57442 -0.00009 -0.00032 0.00043 0.00011 2.57453 R12 2.50501 -0.00193 -0.00444 0.00662 0.00218 2.50719 R13 2.46234 -0.00028 -0.00161 0.00308 0.00147 2.46381 R14 2.61684 -0.00047 -0.00088 0.00131 0.00044 2.61728 R15 2.18682 -0.00080 -0.00107 0.00173 0.00066 2.18748 R16 2.04041 -0.00023 -0.00030 0.00017 -0.00013 2.04028 R17 2.03777 0.00018 0.00057 -0.00094 -0.00037 2.03740 R18 2.95411 -0.00069 -0.00032 -0.00031 -0.00063 2.95348 R19 2.05659 0.00084 0.00137 -0.00150 -0.00013 2.05645 R20 2.05564 0.00010 0.00094 -0.00170 -0.00076 2.05487 R21 2.97904 -0.00057 -0.00105 0.00225 0.00121 2.98024 R22 2.89785 -0.00024 0.00018 -0.00146 -0.00128 2.89657 R23 2.91437 0.00015 -0.00011 0.00049 0.00039 2.91476 R24 2.85670 -0.00112 -0.00179 0.00271 0.00092 2.85762 R25 2.06062 -0.00041 0.00086 -0.00194 -0.00108 2.05954 R26 2.06169 -0.00007 -0.00032 0.00049 0.00017 2.06186 R27 2.06240 0.00021 0.00054 -0.00067 -0.00014 2.06226 R28 2.06197 -0.00001 0.00004 -0.00012 -0.00008 2.06189 R29 2.59012 0.00042 0.00024 -0.00025 -0.00002 2.59011 R30 2.03759 -0.00011 -0.00017 0.00014 -0.00003 2.03756 R31 2.78368 0.00015 0.00027 -0.00023 0.00004 2.78372 R32 2.69779 0.00064 0.00182 -0.00265 -0.00083 2.69696 R33 2.65603 -0.00054 -0.00139 0.00201 0.00062 2.65665 R34 2.65512 -0.00088 -0.00165 0.00216 0.00051 2.65563 R35 2.61860 0.00038 0.00024 -0.00004 0.00020 2.61880 R36 2.04578 0.00010 0.00056 -0.00093 -0.00037 2.04541 R37 2.65471 -0.00078 -0.00125 0.00146 0.00021 2.65491 R38 2.04588 -0.00002 0.00023 -0.00048 -0.00025 2.04562 R39 2.65192 -0.00050 -0.00113 0.00156 0.00043 2.65235 R40 2.62084 0.00046 0.00032 -0.00010 0.00023 2.62107 R41 2.04628 -0.00008 0.00012 -0.00036 -0.00024 2.04603 R42 2.04395 0.00001 0.00017 -0.00031 -0.00014 2.04381 R43 2.64370 -0.00009 -0.00023 0.00020 -0.00003 2.64367 R44 2.63809 0.00051 -0.00011 0.00059 0.00048 2.63857 R45 2.61582 -0.00024 0.00074 -0.00170 -0.00096 2.61486 R46 2.04129 0.00012 0.00013 -0.00003 0.00011 2.04140 R47 2.61610 -0.00037 0.00073 -0.00172 -0.00099 2.61511 R48 2.62999 0.00042 0.00018 0.00019 0.00036 2.63035 R49 2.04521 -0.00009 -0.00000 -0.00013 -0.00013 2.04508 R50 2.61659 -0.00005 -0.00012 0.00021 0.00009 2.61668 R51 2.04537 0.00005 0.00022 -0.00035 -0.00013 2.04524 A1 1.56043 -0.00060 -0.00141 0.00204 0.00063 1.56106 A2 1.86815 0.00024 0.00604 -0.01050 -0.00446 1.86369 A3 1.90388 0.00110 0.00024 0.00206 0.00230 1.90618 A4 2.11600 -0.00048 -0.00392 0.00581 0.00190 2.11790 A5 2.26331 -0.00062 0.00367 -0.00787 -0.00420 2.25910 A6 1.80029 -0.00218 -0.00227 -0.00088 -0.00315 1.79714 A7 1.79657 -0.00135 -0.00079 -0.00234 -0.00314 1.79343 A8 1.96608 -0.00003 0.00054 -0.00037 0.00017 1.96625 A9 1.99668 0.00219 0.00257 0.00090 0.00347 2.00015 A10 2.12900 -0.00114 -0.00122 -0.00075 -0.00196 2.12704 A11 2.15747 -0.00105 -0.00134 -0.00017 -0.00151 2.15596 A12 1.92734 0.00024 0.00026 0.00026 0.00052 1.92786 A13 2.14888 0.00017 -0.00014 0.00123 0.00109 2.14997 A14 2.20686 -0.00041 -0.00007 -0.00160 -0.00167 2.20520 A15 1.98509 0.00033 -0.00020 0.00157 0.00137 1.98645 A16 1.89411 -0.00021 0.00272 -0.00615 -0.00343 1.89068 A17 1.85470 -0.00012 -0.00190 0.00253 0.00063 1.85533 A18 1.93006 -0.00028 -0.00316 0.00529 0.00212 1.93219 A19 1.90798 0.00005 0.00072 -0.00129 -0.00058 1.90740 A20 1.88827 0.00023 0.00203 -0.00229 -0.00025 1.88802 A21 1.91478 0.00019 0.00241 -0.00586 -0.00344 1.91133 A22 1.92398 -0.00090 -0.00255 0.00555 0.00301 1.92699 A23 1.86863 0.00012 -0.00148 0.00029 -0.00120 1.86743 A24 1.89953 0.00065 0.00118 0.00061 0.00179 1.90132 A25 1.92581 -0.00119 -0.00156 0.00081 -0.00075 1.92506 A26 1.93111 0.00111 0.00194 -0.00145 0.00050 1.93161 A27 1.95977 0.00047 -0.00181 0.00292 0.00112 1.96089 A28 1.93704 -0.00059 -0.00387 0.00792 0.00406 1.94110 A29 1.87870 0.00008 0.00187 -0.00325 -0.00139 1.87732 A30 1.91638 -0.00051 -0.00095 -0.00127 -0.00220 1.91418 A31 1.89041 -0.00011 0.00273 -0.00525 -0.00253 1.88788 A32 1.87878 0.00071 0.00243 -0.00165 0.00077 1.87955 A33 1.93685 0.00010 -0.00230 0.00444 0.00215 1.93899 A34 1.91652 0.00015 0.00260 -0.00414 -0.00153 1.91498 A35 1.93318 -0.00004 -0.00022 0.00006 -0.00015 1.93303 A36 1.89260 -0.00009 0.00065 -0.00128 -0.00063 1.89196 A37 1.89760 -0.00011 -0.00146 0.00206 0.00061 1.89821 A38 1.88587 -0.00001 0.00078 -0.00128 -0.00050 1.88537 A39 1.97876 0.00069 0.00055 -0.00068 -0.00013 1.97863 A40 2.13376 0.00116 -0.00152 0.00424 0.00271 2.13647 A41 2.17032 -0.00186 0.00112 -0.00408 -0.00297 2.16735 A42 1.93000 0.00036 0.00032 0.00024 0.00056 1.93055 A43 2.10184 -0.00017 0.00128 -0.00277 -0.00149 2.10035 A44 2.25110 -0.00019 -0.00162 0.00259 0.00097 2.25207 A45 1.98943 -0.00043 0.00001 -0.00128 -0.00127 1.98816 A46 2.08999 0.00014 -0.00064 0.00181 0.00117 2.09115 A47 2.20367 0.00028 0.00062 -0.00053 0.00009 2.20376 A48 2.11378 0.00026 0.00125 -0.00190 -0.00065 2.11314 A49 2.09741 0.00014 -0.00031 0.00102 0.00071 2.09812 A50 2.07199 -0.00040 -0.00094 0.00088 -0.00006 2.07193 A51 2.11009 0.00025 0.00046 -0.00032 0.00013 2.11022 A52 2.10018 -0.00026 -0.00127 0.00170 0.00042 2.10061 A53 2.07283 0.00001 0.00078 -0.00133 -0.00054 2.07228 A54 2.09060 0.00031 0.00149 -0.00215 -0.00066 2.08994 A55 2.09604 0.00016 0.00161 -0.00241 -0.00079 2.09525 A56 2.09651 -0.00046 -0.00311 0.00457 0.00146 2.09797 A57 2.09495 0.00013 0.00082 -0.00116 -0.00033 2.09461 A58 2.09512 0.00057 0.00213 -0.00297 -0.00083 2.09429 A59 2.09312 -0.00070 -0.00296 0.00412 0.00117 2.09428 A60 2.09014 0.00049 0.00227 -0.00323 -0.00096 2.08918 A61 2.09605 -0.00048 -0.00294 0.00429 0.00135 2.09740 A62 2.09699 -0.00002 0.00067 -0.00106 -0.00039 2.09660 A63 2.11039 0.00004 -0.00033 0.00072 0.00040 2.11079 A64 2.08643 -0.00023 -0.00186 0.00291 0.00105 2.08749 A65 2.08633 0.00019 0.00219 -0.00365 -0.00145 2.08487 A66 2.10255 -0.00166 -0.00143 -0.00029 -0.00171 2.10083 A67 2.14843 0.00155 0.00035 0.00171 0.00207 2.15050 A68 2.03221 0.00011 0.00103 -0.00141 -0.00037 2.03184 A69 2.09355 0.00009 0.00059 -0.00121 -0.00062 2.09293 A70 2.09111 -0.00009 -0.00157 0.00280 0.00123 2.09233 A71 2.09853 -0.00000 0.00098 -0.00160 -0.00062 2.09791 A72 2.06416 0.00002 0.00216 -0.00406 -0.00189 2.06227 A73 2.07198 -0.00010 0.00002 -0.00019 -0.00017 2.07181 A74 2.14704 0.00008 -0.00218 0.00425 0.00206 2.14911 A75 2.05517 -0.00003 0.00166 -0.00322 -0.00156 2.05361 A76 2.10859 -0.00007 -0.00312 0.00571 0.00260 2.11119 A77 2.11942 0.00010 0.00146 -0.00249 -0.00103 2.11839 A78 2.08056 0.00014 -0.00020 0.00068 0.00047 2.08104 A79 2.11607 0.00004 0.00175 -0.00311 -0.00136 2.11470 A80 2.08655 -0.00018 -0.00155 0.00244 0.00089 2.08744 A81 2.08176 0.00081 0.00112 -0.00086 0.00026 2.08202 A82 2.04359 -0.00042 -0.00022 -0.00005 -0.00028 2.04331 A83 2.15782 -0.00039 -0.00089 0.00092 0.00003 2.15785 A84 3.13222 0.00086 0.00680 0.00355 0.01035 3.14257 A85 3.14674 -0.00030 -0.00369 0.00276 -0.00093 3.14581 D1 0.00410 -0.00016 -0.00437 0.00657 0.00221 0.00631 D2 3.11881 -0.00022 0.00383 -0.01431 -0.01050 3.10830 D3 0.00360 0.00013 0.00305 -0.00373 -0.00068 0.00291 D4 -3.11602 0.00005 0.00357 -0.00586 -0.00228 -3.11830 D5 1.31764 0.00000 -0.04020 0.06286 0.02265 1.34029 D6 -0.77393 -0.00035 -0.04160 0.06233 0.02074 -0.75319 D7 -2.87554 -0.00125 -0.04159 0.06073 0.01914 -2.85639 D8 -0.00426 0.00009 0.00157 -0.00179 -0.00022 -0.00448 D9 3.13692 0.00010 -0.00154 0.00504 0.00350 3.14042 D10 0.00353 -0.00006 -0.00121 0.00096 -0.00025 0.00327 D11 -3.12391 -0.00010 -0.00535 0.00889 0.00355 -3.12036 D12 -3.13761 -0.00007 0.00227 -0.00663 -0.00437 3.14121 D13 0.01814 -0.00011 -0.00186 0.00130 -0.00057 0.01757 D14 -1.63617 -0.00011 -0.01055 0.02196 0.01142 -1.62475 D15 2.49096 0.00018 -0.00835 0.01865 0.01030 2.50126 D16 0.46376 0.00007 -0.01106 0.02301 0.01194 0.47570 D17 1.50492 -0.00010 -0.01438 0.03035 0.01597 1.52089 D18 -0.65113 0.00019 -0.01219 0.02703 0.01485 -0.63629 D19 -2.67833 0.00008 -0.01490 0.03139 0.01649 -2.66184 D20 0.00374 -0.00009 -0.00145 0.00210 0.00064 0.00438 D21 3.13626 0.00002 0.00013 0.00026 0.00039 3.13665 D22 -0.00172 0.00005 0.00076 -0.00156 -0.00080 -0.00252 D23 -3.13407 -0.00006 -0.00085 0.00031 -0.00054 -3.13461 D24 -0.00116 0.00001 0.00030 0.00030 0.00061 -0.00055 D25 3.12569 0.00005 0.00460 -0.00792 -0.00332 3.12238 D26 -0.01064 0.00014 0.00443 -0.00753 -0.00311 -0.01375 D27 -3.12470 0.00015 -0.00393 0.01371 0.00977 -3.11493 D28 0.01369 -0.00004 -0.00203 0.00462 0.00258 0.01627 D29 3.14086 -0.00006 -0.00274 0.00471 0.00197 -3.14035 D30 0.95509 0.00022 -0.01176 0.01701 0.00525 0.96034 D31 3.06152 -0.00037 -0.01266 0.02061 0.00795 3.06947 D32 -1.09962 0.00067 -0.01048 0.01972 0.00925 -1.09037 D33 3.09146 -0.00003 -0.01075 0.01410 0.00336 3.09482 D34 -1.08529 -0.00061 -0.01165 0.01770 0.00605 -1.07924 D35 1.03675 0.00043 -0.00946 0.01682 0.00735 1.04410 D36 -1.11455 0.00013 -0.00973 0.01370 0.00398 -1.11057 D37 0.99188 -0.00046 -0.01063 0.01731 0.00667 0.99856 D38 3.11393 0.00058 -0.00844 0.01642 0.00797 3.12190 D39 -1.06494 -0.00034 -0.00773 -0.06320 -0.07093 -1.13588 D40 1.08738 -0.00111 -0.01310 -0.05685 -0.06996 1.01742 D41 3.13918 -0.00053 -0.01123 -0.05636 -0.06759 3.07159 D42 3.11748 -0.00043 -0.00990 -0.05978 -0.06967 3.04781 D43 -1.01338 -0.00120 -0.01527 -0.05343 -0.06870 -1.08208 D44 1.03842 -0.00062 -0.01339 -0.05293 -0.06633 0.97209 D45 0.99867 -0.00007 -0.00996 -0.06027 -0.07022 0.92845 D46 -3.13219 -0.00084 -0.01533 -0.05392 -0.06925 3.08175 D47 -1.08039 -0.00026 -0.01346 -0.05343 -0.06688 -1.14727 D48 -0.05492 0.00053 0.02797 0.01507 0.04304 -0.01189 D49 3.08641 0.00103 0.03590 0.01249 0.04839 3.13480 D50 2.02800 0.00017 0.02913 0.00864 0.03776 2.06576 D51 -1.11386 0.00066 0.03705 0.00607 0.04312 -1.07074 D52 -2.15198 0.00092 0.03085 0.00899 0.03984 -2.11214 D53 0.98936 0.00142 0.03877 0.00642 0.04519 1.03455 D54 1.04065 -0.00041 -0.00964 0.01799 0.00835 1.04901 D55 3.13284 -0.00036 -0.00861 0.01654 0.00793 3.14077 D56 -1.06882 -0.00030 -0.00612 0.01236 0.00624 -1.06258 D57 -1.12320 0.00040 -0.00268 0.00661 0.00392 -1.11928 D58 0.96898 0.00045 -0.00166 0.00516 0.00350 0.97248 D59 3.05051 0.00051 0.00083 0.00098 0.00182 3.05232 D60 3.11284 -0.00010 -0.00665 0.01232 0.00568 3.11852 D61 -1.07816 -0.00005 -0.00562 0.01087 0.00525 -1.07290 D62 1.00337 0.00001 -0.00313 0.00670 0.00357 1.00693 D63 2.35749 -0.00009 -0.01264 0.00986 -0.00277 2.35472 D64 -0.81399 -0.00011 -0.00355 -0.01329 -0.01682 -0.83082 D65 -1.74865 -0.00027 -0.01831 0.01826 -0.00005 -1.74870 D66 1.36305 -0.00030 -0.00922 -0.00488 -0.01410 1.34895 D67 0.30574 -0.00028 -0.01417 0.01034 -0.00384 0.30190 D68 -2.86575 -0.00031 -0.00508 -0.01280 -0.01789 -2.88363 D69 -0.01028 -0.00008 -0.00131 0.00044 -0.00086 -0.01115 D70 -3.13635 -0.00007 -0.00053 0.00031 -0.00022 -3.13657 D71 3.10693 0.00001 -0.00184 0.00271 0.00087 3.10780 D72 -0.01913 0.00002 -0.00106 0.00258 0.00152 -0.01762 D73 2.85772 0.00006 -0.00592 0.01341 0.00749 2.86521 D74 -0.28658 0.00006 -0.00635 0.01404 0.00769 -0.27888 D75 -0.30021 0.00004 -0.00673 0.01352 0.00679 -0.29342 D76 2.83868 0.00003 -0.00716 0.01415 0.00699 2.84567 D77 3.12841 0.00001 -0.00155 0.00301 0.00146 3.12987 D78 -0.02757 -0.00004 -0.00415 0.00685 0.00271 -0.02486 D79 -0.01052 0.00001 -0.00113 0.00239 0.00126 -0.00926 D80 3.11669 -0.00003 -0.00373 0.00623 0.00251 3.11920 D81 -3.13094 0.00001 0.00181 -0.00317 -0.00136 -3.13229 D82 0.00179 0.00002 0.00282 -0.00487 -0.00205 -0.00025 D83 0.00802 0.00001 0.00140 -0.00256 -0.00116 0.00686 D84 3.14075 0.00002 0.00240 -0.00426 -0.00185 3.13889 D85 0.00647 -0.00002 -0.00025 -0.00008 -0.00033 0.00614 D86 3.13944 -0.00003 -0.00095 0.00112 0.00017 3.13961 D87 -3.12096 0.00002 0.00233 -0.00389 -0.00156 -3.12253 D88 0.01201 0.00002 0.00163 -0.00269 -0.00106 0.01095 D89 3.13947 0.00002 0.00126 -0.00219 -0.00093 3.13854 D90 0.00024 0.00003 0.00139 -0.00211 -0.00072 -0.00048 D91 0.00650 0.00002 0.00194 -0.00336 -0.00142 0.00508 D92 -3.13273 0.00003 0.00206 -0.00328 -0.00122 -3.13394 D93 3.14125 -0.00000 -0.00100 0.00203 0.00103 -3.14090 D94 0.00354 -0.00002 -0.00204 0.00344 0.00139 0.00493 D95 -0.00270 -0.00001 -0.00112 0.00195 0.00082 -0.00188 D96 -3.14041 -0.00004 -0.00217 0.00336 0.00119 -3.13923 D97 -0.00151 -0.00000 -0.00028 0.00041 0.00013 -0.00138 D98 -3.13424 -0.00002 -0.00127 0.00208 0.00081 -3.13343 D99 3.13620 0.00002 0.00076 -0.00099 -0.00023 3.13597 D100 0.00347 0.00001 -0.00023 0.00068 0.00045 0.00392 D101 -3.13605 0.00012 0.00269 -0.00089 0.00180 -3.13425 D102 0.00706 0.00027 0.00093 0.00472 0.00566 0.01271 D103 0.00579 -0.00035 -0.00472 0.00151 -0.00320 0.00258 D104 -3.13429 -0.00020 -0.00648 0.00713 0.00065 -3.13364 D105 -0.00847 0.00045 -0.00034 0.00515 0.00481 -0.00366 D106 3.13773 -0.00019 -0.00397 0.00223 -0.00174 3.13599 D107 3.13288 0.00093 0.00730 0.00267 0.00997 -3.14034 D108 -0.00411 0.00029 0.00367 -0.00025 0.00342 -0.00069 D109 3.13797 0.00016 0.00261 -0.00182 0.00079 3.13875 D110 -0.00358 0.00015 0.00286 -0.00231 0.00055 -0.00303 D111 -0.00515 0.00001 0.00438 -0.00746 -0.00308 -0.00822 D112 3.13650 0.00000 0.00463 -0.00795 -0.00332 3.13318 D113 3.14088 0.00012 0.00069 0.00117 0.00187 -3.14044 D114 0.00182 -0.00007 -0.00140 0.00145 0.00005 0.00187 D115 -0.00077 0.00012 0.00044 0.00166 0.00211 0.00134 D116 -3.13982 -0.00007 -0.00165 0.00194 0.00028 -3.13954 D117 0.00256 -0.00018 -0.00161 -0.00032 -0.00194 0.00062 D118 -3.13737 -0.00030 -0.00220 -0.00137 -0.00356 -3.14093 D119 -3.14159 0.00001 0.00049 -0.00059 -0.00010 3.14150 D120 0.00167 -0.00011 -0.00009 -0.00163 -0.00172 -0.00006 D121 -3.13716 -0.00066 -0.00406 -0.00321 -0.00726 3.13876 D122 -0.00008 -0.00003 -0.00050 -0.00035 -0.00085 -0.00093 D123 0.00280 -0.00054 -0.00348 -0.00219 -0.00567 -0.00287 D124 3.13988 0.00009 0.00008 0.00067 0.00075 3.14063 Item Value Threshold Converged? Maximum Force 0.002191 0.000450 NO RMS Force 0.000516 0.000300 NO Maximum Displacement 0.399385 0.001800 NO RMS Displacement 0.097966 0.001200 NO Predicted change in Energy=-2.993331D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.946486 8.028534 6.772631 2 9 0 -1.986373 10.797412 2.697390 3 9 0 2.467054 9.230351 -0.008575 4 8 0 1.110359 8.491368 4.541948 5 7 0 1.092869 11.350306 5.043704 6 7 0 2.101375 11.192171 5.944208 7 7 0 2.609167 12.835353 4.480052 8 7 0 -0.479902 7.377376 6.530717 9 7 0 3.737894 4.001815 11.935602 10 6 0 2.983982 12.099082 5.563338 11 6 0 1.416518 12.335022 4.184223 12 6 0 -0.110838 10.526235 5.099092 13 6 0 -0.042445 9.248090 4.202224 14 6 0 -1.348069 8.393105 4.429193 15 6 0 -1.425072 7.177554 3.482844 16 6 0 -1.455507 7.928672 5.864279 17 6 0 -2.159217 7.285968 8.114189 18 6 0 -0.849696 7.013577 7.814905 19 6 0 2.964855 4.514822 11.243368 20 6 0 0.134015 6.377136 8.707776 21 6 0 -0.089780 6.295503 10.093284 22 6 0 0.831597 5.683746 10.928322 23 6 0 2.010334 5.142798 10.388179 24 6 0 2.250686 5.222719 9.007662 25 6 0 1.319284 5.835077 8.182249 26 6 0 0.097833 9.640450 2.727148 27 6 0 1.227515 9.255524 1.997244 28 6 0 1.348570 9.622276 0.668509 29 6 0 0.391847 10.364402 -0.001553 30 6 0 -0.739306 10.753702 0.710058 31 6 0 -0.860076 10.389007 2.040387 32 1 0 3.918800 12.239123 6.085055 33 1 0 0.766690 12.660422 3.387836 34 1 0 0.906214 8.025400 5.377532 35 1 0 -2.202864 9.037580 4.224799 36 1 0 -2.705332 7.081023 9.021020 37 1 0 -0.983822 6.722515 10.529066 38 1 0 0.646060 5.630294 11.993461 39 1 0 3.157093 4.804866 8.588025 40 1 0 1.504984 5.887703 7.118073 41 1 0 2.000440 8.668504 2.471543 42 1 0 0.521793 10.630247 -1.042523 43 1 0 -1.523120 11.334802 0.241740 44 1 0 -0.962242 11.145092 4.822740 45 1 0 -0.230196 10.229707 6.138440 46 1 0 -0.575314 6.509544 3.631659 47 1 0 -2.341520 6.617583 3.676490 48 1 0 -1.440009 7.499451 2.440407 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.019570 0.000000 3 F 8.759882 5.441593 0.000000 4 O 4.652758 4.279016 4.805620 0.000000 5 N 5.508153 3.910577 5.648727 2.902687 0.000000 6 N 6.014631 5.235203 6.278383 3.200434 1.361249 7 N 7.695889 5.333862 5.758820 4.595700 2.195957 8 N 2.562531 5.353550 7.408132 2.779409 4.524267 9 N 9.356906 12.817641 13.100229 9.040251 10.416081 10 C 7.293984 5.883234 6.288327 4.191575 2.099284 11 C 6.654434 4.019277 5.321857 3.872385 1.346521 12 C 4.132813 3.059304 5.866268 2.437707 1.459819 13 C 4.065435 2.905818 4.901911 1.420210 2.533049 14 C 2.859991 3.031050 5.911847 2.462974 3.883407 15 C 3.723112 3.746380 5.617172 3.045689 5.117438 16 C 1.748741 4.305888 7.181314 2.940894 4.344554 17 C 1.723652 6.457695 9.547896 4.990393 6.043409 18 C 2.552059 6.465169 8.781900 4.091202 5.500940 19 C 8.202294 11.705525 12.210252 8.010062 9.416156 20 C 3.995171 7.756263 9.463545 4.772562 6.251180 21 C 4.710723 8.863606 10.825817 6.089293 7.242096 22 C 6.086191 10.091520 11.613305 6.981849 8.173549 23 C 6.780099 10.348747 11.180751 6.797154 8.242470 24 C 6.314948 9.425996 9.869168 5.650400 7.389238 25 C 4.999508 8.101594 8.940630 4.511244 6.349763 26 C 5.313387 2.383980 3.642193 2.374679 3.046333 27 C 6.460039 3.632726 2.358050 2.659545 3.699617 28 C 7.632026 4.076659 1.364937 4.042181 4.711031 29 C 7.905081 3.623219 2.364869 4.966681 5.188262 30 C 7.003782 2.346609 3.621847 4.819004 4.742709 31 C 5.684986 1.366379 4.075601 3.706947 3.709178 32 H 8.082943 6.958870 6.949288 4.930941 3.140110 33 H 6.833659 3.395126 5.117834 4.339480 2.136515 34 H 4.097513 4.820194 5.735702 0.978265 3.346832 35 H 2.839470 2.340268 6.306088 3.372889 4.108669 36 H 2.451773 7.369989 10.625760 6.050674 6.962194 37 H 4.434924 8.885103 11.368363 6.584832 7.471164 38 H 6.776062 10.956539 12.661963 7.995396 9.012064 39 H 7.137323 9.852179 9.693431 5.843813 7.724378 40 H 4.951573 7.472433 7.930195 3.683914 5.857720 41 H 6.586425 4.525255 2.585419 2.260575 3.825148 42 H 8.937254 4.506195 2.610133 6.008955 6.155224 43 H 7.457205 2.556092 4.518059 5.788965 5.468318 44 H 4.177587 2.384709 6.226388 3.378871 2.077118 45 H 3.553250 3.904775 6.786727 2.714349 2.050535 46 H 4.218470 4.609746 5.469013 2.756401 5.311279 47 H 3.455843 4.307636 6.597624 4.021885 6.005245 48 H 4.617094 3.352774 4.925309 3.450327 5.293554 6 7 8 9 10 6 N 0.000000 7 N 2.258684 0.000000 8 N 4.643237 6.598264 0.000000 9 N 9.501380 11.614243 7.641793 0.000000 10 C 1.321569 1.362383 5.935388 10.331499 0.000000 11 C 2.207415 1.326747 5.803507 11.615291 2.101088 12 C 2.459996 3.621279 3.478660 10.203856 3.502469 13 C 3.377858 4.469529 3.018745 10.080650 4.374934 14 C 4.693475 5.949443 2.490346 10.074554 5.812678 15 C 5.883136 7.019985 3.197313 10.401474 6.927457 16 C 4.827859 6.520213 1.303792 8.902393 6.098521 17 C 6.174130 8.169462 2.309943 7.756596 7.491689 18 C 5.446924 7.548381 1.385004 6.862714 6.754925 19 C 8.568178 10.728475 6.501510 1.157564 9.475448 20 C 5.890023 8.106083 2.473248 5.389709 7.123937 21 C 6.781840 9.031186 3.743598 4.827652 7.978093 22 C 7.536344 9.792110 4.891558 3.505720 8.635529 23 C 7.506803 9.718023 5.106332 2.584729 8.521559 24 C 6.711290 8.864534 4.270119 3.503602 7.725637 25 C 5.858238 8.023336 2.888480 4.826819 6.990542 26 C 4.095302 4.425707 4.463454 11.394731 4.734840 27 C 4.482495 4.570392 5.195681 11.518439 4.887539 28 C 5.555564 5.142065 6.538224 12.815843 5.724378 29 C 6.241776 5.577356 7.235525 13.934641 6.379365 30 C 5.971436 5.455126 6.734013 13.843631 6.263166 31 C 4.965388 4.896144 5.420103 12.643291 5.487470 32 H 2.102137 2.155612 6.571437 10.105190 1.079669 33 H 3.236075 2.149013 6.272342 12.524529 3.156627 34 H 3.431905 5.180846 1.916009 8.198532 4.576739 35 H 5.111272 6.135460 3.322971 10.959380 6.169915 36 H 7.033686 9.054093 3.352905 7.713072 8.336952 37 H 7.107545 9.320243 4.082839 5.628068 8.325227 38 H 8.345410 10.593298 5.844797 3.494958 9.415815 39 H 6.992995 9.036835 4.906939 3.491203 7.898373 40 H 5.465439 7.513203 2.550271 5.634807 6.571596 41 H 4.294006 4.665543 4.929098 10.694164 4.721803 42 H 7.185072 6.302259 8.302924 14.923510 7.201199 43 H 6.758362 6.106615 7.503383 14.771506 7.015519 44 H 3.262768 3.966028 4.164796 11.122522 4.126896 45 H 2.529879 4.195429 2.889987 9.388262 3.762479 46 H 5.868521 7.132780 3.027668 9.687514 6.902385 47 H 6.768214 7.988471 3.491349 10.583688 7.871976 48 H 6.201145 7.001987 4.203254 11.366744 7.104999 11 12 13 14 15 11 C 0.000000 12 C 2.538013 0.000000 13 C 3.414387 1.562915 0.000000 14 C 4.820961 2.555338 1.577077 0.000000 15 C 5.930096 3.943746 2.591580 1.542423 0.000000 16 C 5.521506 3.023406 2.549517 1.512188 2.497266 17 C 7.329628 4.877090 4.861494 3.932291 4.690425 18 C 6.829008 4.501147 4.323907 3.689786 4.373180 19 C 10.648210 9.129573 9.001410 8.948484 9.305231 20 C 7.589713 5.504324 5.345420 4.956508 5.511019 21 C 8.582641 6.545342 6.589735 6.169697 6.801393 22 C 9.490230 7.636610 7.662173 7.370906 7.922068 23 C 9.516815 7.839338 7.702816 7.573169 7.976585 24 C 8.634017 6.998643 6.674901 6.630593 6.917817 25 C 7.631707 5.792934 5.416970 5.267230 5.605189 26 C 3.335074 2.540527 1.532799 2.558019 2.992686 27 C 3.781787 3.609343 2.544561 3.645789 3.682551 28 C 4.441155 4.751535 3.816029 4.788055 4.646529 29 C 4.738567 5.127910 4.371098 5.152167 5.059468 30 C 4.383831 4.439631 3.866226 4.446906 4.576838 31 C 3.683190 3.152120 2.577547 3.150897 3.565575 32 H 3.143847 4.488217 5.308747 6.728570 7.806917 33 H 1.078144 2.872839 3.600268 4.875103 5.905479 34 H 4.500804 2.714057 1.943264 2.473125 3.121471 35 H 4.896395 2.712389 2.170768 1.089862 2.148291 36 H 8.245529 5.829443 5.916751 4.964735 5.685049 37 H 8.804482 6.686929 6.877039 6.334983 7.074674 38 H 10.321393 8.489727 8.617764 8.296254 8.894617 39 H 8.895297 7.455608 7.015307 7.104071 7.258702 40 H 7.084011 5.310664 4.710511 4.652637 4.843948 41 H 4.088715 3.848723 2.739444 3.888541 3.870373 42 H 5.570069 6.174988 5.453081 6.200070 6.015839 43 H 5.018474 5.122713 4.715103 5.120448 5.272293 44 H 2.735349 1.088229 2.197654 2.806631 4.213181 45 H 3.311039 1.087391 2.178934 2.746684 4.218477 46 H 6.181336 4.301500 2.847653 2.186552 1.091087 47 H 6.860739 4.719883 3.532947 2.169328 1.091304 48 H 5.880764 4.242254 2.848670 2.182278 1.091107 16 17 18 19 20 16 C 0.000000 17 C 2.443435 0.000000 18 C 2.238158 1.370625 0.000000 19 C 7.754261 6.612648 5.705167 0.000000 20 C 3.608230 2.537170 1.473079 4.232150 0.000000 21 C 4.734653 3.029919 2.506814 3.718105 1.405839 22 C 5.992919 4.408109 3.780021 2.452840 2.428628 23 C 6.343408 5.210505 4.278005 1.427169 2.804981 24 C 5.562276 4.950003 3.773885 2.451435 2.429590 25 C 4.177990 3.769574 2.495653 3.717717 1.405301 26 C 3.896747 6.297466 5.803753 10.344945 6.813108 27 C 4.890103 7.264030 6.571630 10.534867 7.383231 28 C 6.142245 8.555762 7.918881 11.854371 8.754193 29 C 6.614641 9.047096 8.594561 12.933917 9.582128 30 C 5.921125 8.298342 8.029917 12.790427 9.158630 31 C 4.585840 6.943175 6.688699 11.568534 7.844577 32 H 6.892888 8.098976 7.282669 9.337185 7.454271 33 H 5.784495 7.732018 7.355169 11.527884 8.257222 34 H 2.413298 4.175275 3.169826 7.139341 3.795206 35 H 2.115682 4.265842 4.337800 9.819417 5.712796 36 H 3.499370 1.078233 2.214192 6.608724 2.942018 37 H 4.841234 2.744206 2.733016 4.579976 2.164704 38 H 6.875027 5.065529 4.648773 2.680247 3.408180 39 H 6.201051 5.885876 4.640095 2.678046 3.409600 40 H 3.808157 4.046450 2.701423 4.586293 2.155517 41 H 4.899140 7.145181 6.278024 9.753362 6.901051 42 H 7.675424 10.110262 9.665161 13.939515 10.644607 43 H 6.574134 8.875423 8.745246 13.699995 9.949789 44 H 3.416646 5.211451 5.102464 10.030306 6.247295 45 H 2.621319 4.036125 3.679376 8.302322 4.645045 46 H 2.788055 4.817121 4.222426 8.628431 5.127147 47 H 2.700072 4.491453 4.416880 9.478231 5.612479 48 H 3.450705 5.723167 5.428607 10.286056 6.558739 21 22 23 24 25 21 C 0.000000 22 C 1.385810 0.000000 23 C 2.413746 1.404920 0.000000 24 C 2.794140 2.432138 1.403561 0.000000 25 C 2.418576 2.793145 2.413075 1.387010 0.000000 26 C 8.092209 9.135271 9.087241 7.974709 6.762466 27 C 8.720256 9.626968 9.377373 8.152077 7.068392 28 C 10.097656 11.001957 10.722670 9.471610 8.414275 29 C 10.894661 11.898071 11.740153 10.538413 9.399444 30 C 10.408763 11.514560 11.519930 10.410670 9.179559 31 C 9.066382 10.197873 10.268768 9.214678 7.950494 32 H 8.213478 8.715562 8.515688 7.781656 7.222708 33 H 9.284868 10.273128 10.347276 9.439498 8.359252 34 H 5.120827 6.024963 5.885156 4.779171 3.582538 35 H 6.813459 8.086617 8.420666 7.567235 6.190555 36 H 2.933923 4.254415 5.278575 5.292975 4.295749 37 H 1.082385 2.129364 3.388263 3.876351 3.405789 38 H 2.143510 1.082498 2.162366 3.414079 3.875629 39 H 3.876853 3.414287 2.160975 1.082715 2.145584 40 H 3.400213 3.874667 3.391734 2.137480 1.081538 41 H 8.251733 9.043898 8.666247 7.393031 6.411275 42 H 11.965377 12.956272 12.766707 11.542819 10.427180 43 H 11.158043 12.315931 12.400663 11.333162 10.068661 44 H 7.215147 8.385839 8.708494 7.931645 6.684903 45 H 5.580186 6.688508 6.996921 6.281492 5.088302 46 H 6.483375 7.476806 7.362346 6.208349 4.975166 47 H 6.808034 7.970558 8.133905 7.173242 5.857958 48 H 7.863787 8.972273 8.979186 7.869789 6.584269 26 27 28 29 30 26 C 0.000000 27 C 1.398968 0.000000 28 C 2.408873 1.383726 0.000000 29 C 2.838372 2.433750 1.383855 0.000000 30 C 2.451281 2.787430 2.375096 1.391924 0.000000 31 C 1.396268 2.375854 2.710728 2.395295 1.384689 32 H 5.712131 5.731936 6.541632 7.280164 7.266019 33 H 3.162928 3.706675 4.118696 4.110982 3.615813 34 H 3.207243 3.611480 4.992053 5.888129 5.651255 35 H 2.810626 4.095974 5.059818 5.133715 4.176180 36 H 7.349913 8.338416 9.625826 10.088603 9.296554 37 H 8.399658 9.170504 10.539415 11.227188 10.617117 38 H 10.111699 10.649166 12.028465 12.897936 12.469311 39 H 8.190960 8.183521 9.444412 10.598862 10.612866 40 H 5.945033 6.135316 7.454420 8.483454 8.353289 41 H 2.151726 1.080261 2.141389 3.402917 3.867439 42 H 3.920441 3.409999 2.151092 1.082210 2.162673 43 H 3.416953 3.869262 3.370680 2.160548 1.082296 44 H 2.789124 4.043381 4.991639 5.071177 4.137274 45 H 3.477318 4.497050 5.725524 6.172891 5.477325 46 H 3.327738 3.669048 4.708576 5.384753 5.155145 47 H 3.998677 4.745167 5.629644 5.919286 5.336130 48 H 2.651613 3.224263 3.927109 4.186503 3.751698 31 32 33 34 35 31 C 0.000000 32 H 6.528394 0.000000 33 H 3.101824 4.169926 0.000000 34 H 4.454543 5.227976 5.045967 0.000000 35 H 2.898463 7.154383 4.758544 3.466939 0.000000 36 H 7.942100 8.894099 8.655483 5.216332 5.204260 37 H 9.247494 8.614981 9.450937 5.639863 6.825641 38 H 11.134517 9.449693 11.112786 7.040932 8.948635 39 H 9.496938 7.881194 9.719349 5.074008 8.104489 40 H 7.185968 6.872712 7.767205 2.820950 5.660468 41 H 3.365795 5.430184 4.277515 3.171070 4.569232 42 H 3.387049 8.057948 4.879515 6.939029 6.140442 43 H 2.137590 8.035958 4.110769 6.574965 4.648015 44 H 2.885063 5.158965 2.710052 3.678506 2.517594 45 H 4.149236 4.610290 3.803680 2.594105 2.995764 46 H 4.202793 7.684028 6.300295 2.746054 3.064588 47 H 4.369799 8.751828 6.801484 3.927247 2.485207 48 H 2.974200 8.028997 5.692342 3.795799 2.476256 36 37 38 39 40 36 H 0.000000 37 H 2.316534 0.000000 38 H 4.708699 2.448247 0.000000 39 H 6.303682 4.959052 4.310872 0.000000 40 H 4.771999 4.304177 4.957158 2.462267 0.000000 41 H 8.219491 8.810015 10.086227 7.326452 5.437699 42 H 11.148374 12.306053 13.962516 11.559729 9.489664 43 H 9.826903 11.286856 13.241967 11.584685 9.280316 44 H 6.097588 7.219544 9.187974 8.446583 6.244670 45 H 4.934549 5.669740 7.496912 6.848583 4.777398 46 H 5.823124 6.912775 8.496150 6.434466 4.107239 47 H 5.376908 6.986570 8.892265 7.592356 5.212755 48 H 6.714208 8.138682 9.955213 8.135560 5.757715 41 42 43 44 45 41 H 0.000000 42 H 4.287598 0.000000 43 H 4.949408 2.515433 0.000000 44 H 4.520962 6.071963 4.619105 0.000000 45 H 4.567190 7.231331 6.137096 1.762069 0.000000 46 H 3.555487 6.327071 5.972688 4.801738 4.499185 47 H 4.950837 6.824157 5.892320 4.869767 4.854515 48 H 3.633778 5.077534 4.421647 4.381149 4.753250 46 47 48 46 H 0.000000 47 H 1.770075 0.000000 48 H 1.773893 1.765875 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): 0.2235651 0.0704102 0.0647940 Standard basis: 6-311++G(d,p) (5D, 7F) 809 basis functions, 1283 primitive gaussians, 840 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3097.6963266574 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.02D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.43D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-74642.chk" B after Tr= -0.046201 -0.003629 0.004348 Rot= 0.999999 -0.000027 -0.000693 0.001206 Ang= -0.16 deg. ExpMin= 3.60D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1634. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 3153 2933. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 744. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2801 377. Error on total polarization charges = 0.02175 SCF Done: E(RB3LYP) = -1795.82620777 A.U. after 13 cycles NFock= 13 Conv=0.76D-08 -V/T= 2.0035 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000408341 0.000862334 -0.000272760 2 9 -0.000518872 0.000062733 0.000429916 3 9 -0.001818927 0.000626313 0.000878757 4 8 -0.002475011 0.000281119 0.000670983 5 7 -0.000783948 -0.001727014 0.001223397 6 7 -0.000304191 -0.000952666 0.000410537 7 7 -0.001282649 -0.000574011 -0.000522231 8 7 -0.000296605 0.000846809 0.000542714 9 7 -0.001015822 0.000829417 -0.000902500 10 6 -0.001316302 0.000356728 -0.000924242 11 6 0.002144622 0.001837751 0.000312423 12 6 0.001488459 0.000098626 -0.000188347 13 6 0.000837355 -0.000147596 0.000288716 14 6 0.000811599 0.000143673 0.000183836 15 6 -0.000130614 -0.000279376 0.000293140 16 6 0.000357314 -0.000789475 -0.000604290 17 6 -0.000102874 -0.000135911 -0.000001442 18 6 0.000455944 -0.000097995 -0.000298935 19 6 0.001586339 -0.001404996 0.001532502 20 6 0.000458471 -0.000100107 0.000109128 21 6 0.000454304 -0.000372151 -0.000893659 22 6 0.000360912 0.000003723 -0.001171239 23 6 0.000029534 0.000134934 0.000033365 24 6 -0.001161282 0.000419443 0.000808168 25 6 -0.000699992 0.000311273 0.000237687 26 6 0.000076495 -0.000033150 -0.000553667 27 6 -0.000027918 -0.000082414 0.000162716 28 6 0.001903769 -0.000612412 -0.001194203 29 6 0.000144762 -0.000074980 -0.000114682 30 6 -0.000002462 -0.000039152 0.000144015 31 6 0.000407768 0.000284981 -0.000010595 32 1 -0.000077864 -0.000043294 -0.000064489 33 1 0.000074390 0.000072770 -0.000432146 34 1 0.001232593 -0.000255337 -0.000994549 35 1 -0.000370328 0.000637309 -0.000211384 36 1 0.000105158 -0.000028977 -0.000060904 37 1 -0.000157607 0.000211700 -0.000068568 38 1 0.000394273 -0.000172465 0.000100151 39 1 0.000106182 -0.000033399 0.000337674 40 1 -0.000266831 0.000248521 -0.000145773 41 1 -0.000008964 0.000179194 0.000189332 42 1 0.000231963 -0.000114540 0.000085419 43 1 -0.000211342 0.000028870 0.000162632 44 1 -0.000326312 0.000296573 -0.000561782 45 1 0.000044885 -0.000347946 0.000842637 46 1 0.000143405 0.000187953 -0.000002287 47 1 -0.000145221 -0.000352940 0.000023703 48 1 0.000059785 -0.000190441 0.000191127 ------------------------------------------------------------------- Cartesian Forces: Max 0.002475011 RMS 0.000673557 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002284435 RMS 0.000465609 Search for a local minimum. Step number 4 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.15D-04 DEPred=-2.99D-04 R= 3.86D-01 Trust test= 3.86D-01 RLast= 2.43D-01 DXMaxT set to 2.52D-01 ITU= 0 -1 1 0 Eigenvalues --- 0.00230 0.00246 0.00362 0.00567 0.00698 Eigenvalues --- 0.00964 0.01088 0.01202 0.01380 0.01481 Eigenvalues --- 0.01594 0.01644 0.01711 0.01761 0.01819 Eigenvalues --- 0.01953 0.02051 0.02058 0.02116 0.02122 Eigenvalues --- 0.02146 0.02155 0.02157 0.02159 0.02187 Eigenvalues --- 0.02192 0.02195 0.02202 0.02228 0.02236 Eigenvalues --- 0.02252 0.02268 0.02285 0.02321 0.02431 Eigenvalues --- 0.02485 0.02512 0.02585 0.03988 0.04379 Eigenvalues --- 0.04760 0.05337 0.05377 0.05419 0.05610 Eigenvalues --- 0.05941 0.06492 0.07220 0.09697 0.12701 Eigenvalues --- 0.15438 0.15997 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16050 0.16370 0.16718 Eigenvalues --- 0.17718 0.18376 0.19934 0.21785 0.22024 Eigenvalues --- 0.22208 0.22569 0.23129 0.23544 0.23706 Eigenvalues --- 0.23814 0.24277 0.24651 0.24953 0.24993 Eigenvalues --- 0.24999 0.25000 0.25000 0.25000 0.25169 Eigenvalues --- 0.25881 0.26587 0.27455 0.28269 0.28453 Eigenvalues --- 0.29304 0.30495 0.32316 0.33505 0.34576 Eigenvalues --- 0.34659 0.34748 0.34788 0.34928 0.35160 Eigenvalues --- 0.35354 0.35603 0.35643 0.35648 0.35678 Eigenvalues --- 0.35725 0.35779 0.35952 0.36131 0.36177 Eigenvalues --- 0.36256 0.38228 0.41119 0.41439 0.41621 Eigenvalues --- 0.42186 0.42730 0.43288 0.45167 0.45929 Eigenvalues --- 0.46101 0.46409 0.46473 0.46836 0.46973 Eigenvalues --- 0.47888 0.48036 0.48194 0.48977 0.50304 Eigenvalues --- 0.50866 0.51408 0.53242 0.53609 0.58929 Eigenvalues --- 0.62089 0.64149 1.30735 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 1 RFO step: Lambda=-3.09137030D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.35568 0.29365 0.41597 -0.06530 Iteration 1 RMS(Cart)= 0.05540761 RMS(Int)= 0.00028017 Iteration 2 RMS(Cart)= 0.00086070 RMS(Int)= 0.00000606 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000606 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30464 0.00007 0.00313 -0.00133 0.00179 3.30644 R2 3.25723 0.00045 0.00101 0.00055 0.00156 3.25879 R3 2.58208 0.00065 0.00111 0.00016 0.00127 2.58335 R4 2.57936 -0.00211 -0.00554 0.00023 -0.00531 2.57405 R5 2.68381 -0.00110 -0.00407 0.00029 -0.00377 2.68003 R6 1.84865 -0.00099 -0.00344 0.00070 -0.00274 1.84592 R7 2.57239 -0.00088 0.00031 -0.00136 -0.00105 2.57134 R8 2.54456 0.00146 0.00227 0.00085 0.00312 2.54768 R9 2.75866 -0.00186 -0.00366 -0.00073 -0.00439 2.75427 R10 2.49740 0.00011 -0.00008 0.00005 -0.00004 2.49737 R11 2.57453 -0.00030 -0.00009 -0.00028 -0.00037 2.57416 R12 2.50719 -0.00226 -0.00210 -0.00156 -0.00366 2.50353 R13 2.46381 -0.00050 -0.00157 0.00035 -0.00123 2.46258 R14 2.61728 -0.00064 -0.00056 -0.00029 -0.00085 2.61643 R15 2.18748 -0.00159 -0.00066 -0.00030 -0.00096 2.18652 R16 2.04028 -0.00010 0.00014 -0.00038 -0.00024 2.04004 R17 2.03740 0.00030 0.00045 0.00009 0.00054 2.03794 R18 2.95348 -0.00073 0.00020 -0.00093 -0.00073 2.95275 R19 2.05645 0.00057 0.00033 0.00083 0.00117 2.05762 R20 2.05487 0.00090 0.00078 0.00043 0.00120 2.05608 R21 2.98024 -0.00098 -0.00213 0.00068 -0.00146 2.97879 R22 2.89657 -0.00010 0.00159 -0.00153 0.00006 2.89663 R23 2.91476 0.00019 -0.00035 0.00042 0.00007 2.91483 R24 2.85762 -0.00092 -0.00177 0.00009 -0.00168 2.85594 R25 2.05954 0.00071 0.00076 0.00035 0.00111 2.06065 R26 2.06186 -0.00000 -0.00015 -0.00005 -0.00021 2.06165 R27 2.06226 0.00031 0.00014 0.00039 0.00053 2.06280 R28 2.06189 -0.00024 0.00008 -0.00022 -0.00013 2.06176 R29 2.59011 0.00028 0.00021 0.00004 0.00026 2.59037 R30 2.03756 -0.00010 0.00003 -0.00019 -0.00016 2.03740 R31 2.78372 0.00001 -0.00005 0.00022 0.00017 2.78388 R32 2.69696 0.00101 0.00087 0.00083 0.00170 2.69866 R33 2.65665 -0.00087 -0.00063 -0.00068 -0.00131 2.65534 R34 2.65563 -0.00120 -0.00060 -0.00102 -0.00162 2.65401 R35 2.61880 0.00030 -0.00016 0.00043 0.00027 2.61907 R36 2.04541 0.00019 0.00037 0.00011 0.00048 2.04589 R37 2.65491 -0.00092 -0.00027 -0.00095 -0.00122 2.65369 R38 2.04562 0.00004 0.00025 -0.00007 0.00018 2.04580 R39 2.65235 -0.00071 -0.00044 -0.00062 -0.00107 2.65128 R40 2.62107 0.00043 -0.00018 0.00056 0.00038 2.62145 R41 2.04603 -0.00003 0.00023 -0.00016 0.00007 2.04610 R42 2.04381 0.00011 0.00014 0.00004 0.00018 2.04399 R43 2.64367 -0.00013 0.00010 -0.00032 -0.00022 2.64345 R44 2.63857 -0.00025 -0.00026 -0.00000 -0.00026 2.63830 R45 2.61486 0.00015 0.00088 -0.00029 0.00059 2.61545 R46 2.04140 -0.00002 -0.00011 0.00017 0.00006 2.04146 R47 2.61511 -0.00005 0.00084 -0.00035 0.00050 2.61560 R48 2.63035 0.00049 -0.00033 0.00066 0.00033 2.63068 R49 2.04508 -0.00008 0.00011 -0.00015 -0.00004 2.04504 R50 2.61668 -0.00014 -0.00009 -0.00006 -0.00015 2.61654 R51 2.04524 0.00010 0.00013 0.00007 0.00020 2.04545 A1 1.56106 -0.00047 -0.00106 -0.00014 -0.00121 1.55985 A2 1.86369 0.00228 0.00417 0.00308 0.00725 1.87094 A3 1.90618 0.00027 -0.00206 0.00237 0.00031 1.90649 A4 2.11790 -0.00038 -0.00152 -0.00137 -0.00289 2.11501 A5 2.25910 0.00011 0.00358 -0.00100 0.00258 2.26168 A6 1.79714 -0.00112 0.00292 -0.00499 -0.00207 1.79508 A7 1.79343 -0.00030 0.00307 -0.00382 -0.00076 1.79268 A8 1.96625 0.00020 -0.00068 0.00115 0.00045 1.96670 A9 2.00015 0.00106 -0.00333 0.00563 0.00230 2.00245 A10 2.12704 -0.00054 0.00188 -0.00298 -0.00110 2.12593 A11 2.15596 -0.00052 0.00146 -0.00264 -0.00118 2.15478 A12 1.92786 0.00010 -0.00060 0.00082 0.00021 1.92807 A13 2.14997 0.00018 -0.00113 0.00129 0.00016 2.15013 A14 2.20520 -0.00027 0.00179 -0.00210 -0.00031 2.20489 A15 1.98645 0.00033 -0.00171 0.00180 0.00009 1.98654 A16 1.89068 -0.00004 0.00259 -0.00071 0.00188 1.89256 A17 1.85533 -0.00015 0.00034 -0.00183 -0.00148 1.85385 A18 1.93219 -0.00026 -0.00276 0.00039 -0.00237 1.92982 A19 1.90740 -0.00010 0.00132 -0.00109 0.00023 1.90763 A20 1.88802 0.00023 0.00045 0.00138 0.00183 1.88985 A21 1.91133 0.00056 0.00296 -0.00061 0.00236 1.91370 A22 1.92699 0.00008 -0.00551 0.00417 -0.00135 1.92564 A23 1.86743 -0.00046 0.00199 -0.00308 -0.00109 1.86634 A24 1.90132 -0.00107 -0.00129 0.00001 -0.00128 1.90004 A25 1.92506 0.00017 -0.00027 -0.00018 -0.00044 1.92462 A26 1.93161 0.00076 0.00216 -0.00032 0.00184 1.93345 A27 1.96089 0.00074 -0.00153 0.00149 -0.00002 1.96087 A28 1.94110 -0.00098 -0.00711 0.00305 -0.00405 1.93705 A29 1.87732 -0.00003 0.00303 -0.00202 0.00100 1.87832 A30 1.91418 0.00013 0.00109 -0.00137 -0.00024 1.91395 A31 1.88788 0.00006 0.00331 -0.00008 0.00323 1.89112 A32 1.87955 0.00007 0.00162 -0.00129 0.00033 1.87987 A33 1.93899 -0.00036 -0.00193 -0.00027 -0.00220 1.93679 A34 1.91498 0.00031 0.00146 0.00078 0.00224 1.91723 A35 1.93303 0.00018 0.00019 -0.00003 0.00016 1.93319 A36 1.89196 0.00000 0.00056 -0.00016 0.00040 1.89236 A37 1.89821 -0.00003 -0.00072 -0.00047 -0.00119 1.89702 A38 1.88537 -0.00011 0.00050 0.00014 0.00064 1.88601 A39 1.97863 0.00034 0.00082 -0.00027 0.00056 1.97920 A40 2.13647 -0.00024 -0.00169 0.00033 -0.00132 2.13515 A41 2.16735 -0.00008 0.00124 -0.00012 0.00117 2.16852 A42 1.93055 0.00013 -0.00037 0.00071 0.00034 1.93089 A43 2.10035 0.00001 0.00132 -0.00042 0.00090 2.10124 A44 2.25207 -0.00014 -0.00095 -0.00026 -0.00121 2.25086 A45 1.98816 -0.00020 0.00133 -0.00144 -0.00011 1.98805 A46 2.09115 -0.00025 -0.00126 0.00058 -0.00068 2.09048 A47 2.20376 0.00045 -0.00007 0.00084 0.00078 2.20453 A48 2.11314 0.00046 0.00072 0.00050 0.00122 2.11435 A49 2.09812 -0.00009 -0.00072 0.00042 -0.00029 2.09782 A50 2.07193 -0.00038 -0.00000 -0.00092 -0.00092 2.07101 A51 2.11022 0.00022 -0.00008 0.00054 0.00046 2.11068 A52 2.10061 -0.00029 -0.00046 -0.00067 -0.00113 2.09948 A53 2.07228 0.00006 0.00052 0.00013 0.00065 2.07293 A54 2.08994 0.00048 0.00068 0.00072 0.00139 2.09133 A55 2.09525 0.00021 0.00083 0.00058 0.00141 2.09666 A56 2.09797 -0.00069 -0.00151 -0.00130 -0.00281 2.09516 A57 2.09461 0.00038 0.00027 0.00062 0.00089 2.09550 A58 2.09429 0.00061 0.00098 0.00090 0.00188 2.09617 A59 2.09428 -0.00100 -0.00125 -0.00152 -0.00277 2.09151 A60 2.08918 0.00069 0.00103 0.00107 0.00210 2.09128 A61 2.09740 -0.00070 -0.00141 -0.00128 -0.00269 2.09471 A62 2.09660 0.00001 0.00037 0.00022 0.00059 2.09719 A63 2.11079 -0.00002 -0.00039 0.00013 -0.00026 2.11052 A64 2.08749 -0.00037 -0.00111 -0.00057 -0.00168 2.08580 A65 2.08487 0.00039 0.00151 0.00044 0.00195 2.08683 A66 2.10083 0.00011 0.00098 -0.00148 -0.00050 2.10033 A67 2.15050 -0.00053 -0.00117 0.00061 -0.00055 2.14995 A68 2.03184 0.00042 0.00018 0.00085 0.00102 2.03286 A69 2.09293 -0.00012 0.00075 -0.00051 0.00023 2.09316 A70 2.09233 -0.00011 -0.00120 0.00001 -0.00119 2.09115 A71 2.09791 0.00023 0.00046 0.00050 0.00096 2.09888 A72 2.06227 0.00031 0.00182 -0.00013 0.00169 2.06396 A73 2.07181 -0.00015 0.00015 -0.00028 -0.00013 2.07168 A74 2.14911 -0.00016 -0.00197 0.00040 -0.00156 2.14755 A75 2.05361 0.00010 0.00143 -0.00020 0.00123 2.05484 A76 2.11119 -0.00031 -0.00247 -0.00000 -0.00247 2.10871 A77 2.11839 0.00021 0.00104 0.00020 0.00124 2.11963 A78 2.08104 -0.00004 -0.00034 0.00014 -0.00020 2.08083 A79 2.11470 0.00027 0.00127 0.00025 0.00152 2.11622 A80 2.08744 -0.00023 -0.00093 -0.00039 -0.00132 2.08613 A81 2.08202 -0.00011 0.00015 0.00033 0.00048 2.08250 A82 2.04331 0.00031 -0.00010 0.00034 0.00024 2.04356 A83 2.15785 -0.00020 -0.00005 -0.00068 -0.00073 2.15712 A84 3.14257 -0.00008 -0.00148 0.00235 0.00087 3.14344 A85 3.14581 -0.00024 -0.00299 -0.00178 -0.00477 3.14104 D1 0.00631 -0.00032 -0.00440 -0.00305 -0.00745 -0.00114 D2 3.10830 0.00011 0.01057 -0.00469 0.00590 3.11420 D3 0.00291 0.00023 0.00240 0.00285 0.00526 0.00817 D4 -3.11830 0.00011 0.00291 0.00111 0.00402 -3.11428 D5 1.34029 -0.00023 -0.02554 0.00416 -0.02137 1.31892 D6 -0.75319 0.00070 -0.02238 0.00194 -0.02044 -0.77363 D7 -2.85639 0.00001 -0.02304 0.00182 -0.02123 -2.87762 D8 -0.00448 0.00006 0.00100 0.00040 0.00140 -0.00309 D9 3.14042 0.00008 -0.00296 0.00267 -0.00031 3.14011 D10 0.00327 0.00001 -0.00004 -0.00051 -0.00055 0.00272 D11 -3.12036 -0.00015 -0.00421 -0.00037 -0.00459 -3.12495 D12 3.14121 -0.00001 0.00435 -0.00302 0.00133 -3.14065 D13 0.01757 -0.00017 0.00017 -0.00288 -0.00271 0.01486 D14 -1.62475 -0.00002 -0.01220 0.00640 -0.00580 -1.63055 D15 2.50126 0.00012 -0.00939 0.00519 -0.00420 2.49706 D16 0.47570 -0.00005 -0.01136 0.00488 -0.00648 0.46922 D17 1.52089 -0.00001 -0.01705 0.00916 -0.00788 1.51301 D18 -0.63629 0.00014 -0.01424 0.00796 -0.00628 -0.64257 D19 -2.66184 -0.00004 -0.01621 0.00764 -0.00856 -2.67040 D20 0.00438 -0.00011 -0.00167 -0.00015 -0.00183 0.00256 D21 3.13665 0.00003 -0.00035 0.00068 0.00033 3.13698 D22 -0.00252 0.00012 0.00167 -0.00015 0.00152 -0.00100 D23 -3.13461 -0.00003 0.00031 -0.00100 -0.00069 -3.13530 D24 -0.00055 -0.00007 -0.00092 0.00039 -0.00052 -0.00108 D25 3.12238 0.00010 0.00340 0.00029 0.00368 3.12606 D26 -0.01375 0.00031 0.00514 0.00236 0.00751 -0.00624 D27 -3.11493 -0.00012 -0.01011 0.00402 -0.00607 -3.12100 D28 0.01627 -0.00013 -0.00326 -0.00012 -0.00338 0.01289 D29 -3.14035 -0.00014 -0.00274 -0.00124 -0.00397 3.13886 D30 0.96034 -0.00004 0.00565 -0.01546 -0.00982 0.95052 D31 3.06947 -0.00027 -0.00010 -0.01073 -0.01083 3.05865 D32 -1.09037 0.00009 0.00158 -0.01123 -0.00965 -1.10002 D33 3.09482 -0.00005 0.00571 -0.01480 -0.00910 3.08572 D34 -1.07924 -0.00028 -0.00004 -0.01007 -0.01010 -1.08934 D35 1.04410 0.00007 0.00165 -0.01057 -0.00893 1.03518 D36 -1.11057 0.00001 0.00540 -0.01355 -0.00815 -1.11872 D37 0.99856 -0.00022 -0.00034 -0.00882 -0.00916 0.98940 D38 3.12190 0.00014 0.00134 -0.00932 -0.00798 3.11392 D39 -1.13588 0.00066 0.03642 0.00797 0.04439 -1.09149 D40 1.01742 0.00065 0.03151 0.00956 0.04105 1.05847 D41 3.07159 0.00017 0.03129 0.00849 0.03977 3.11136 D42 3.04781 0.00061 0.03696 0.00615 0.04312 3.09093 D43 -1.08208 0.00059 0.03204 0.00774 0.03978 -1.04230 D44 0.97209 0.00011 0.03182 0.00667 0.03850 1.01059 D45 0.92845 0.00062 0.03676 0.00657 0.04334 0.97179 D46 3.08175 0.00060 0.03185 0.00816 0.04000 3.12175 D47 -1.14727 0.00012 0.03163 0.00709 0.03873 -1.10854 D48 -0.01189 -0.00013 -0.00742 0.01369 0.00627 -0.00562 D49 3.13480 -0.00002 -0.00699 0.01845 0.01146 -3.13692 D50 2.06576 0.00036 -0.00282 0.01103 0.00821 2.07397 D51 -1.07074 0.00047 -0.00239 0.01579 0.01340 -1.05733 D52 -2.11214 -0.00038 -0.00320 0.01072 0.00752 -2.10462 D53 1.03455 -0.00027 -0.00276 0.01547 0.01271 1.04726 D54 1.04901 -0.00046 -0.00989 -0.00089 -0.01078 1.03822 D55 3.14077 -0.00048 -0.00948 -0.00075 -0.01023 3.13054 D56 -1.06258 -0.00030 -0.00782 -0.00009 -0.00791 -1.07049 D57 -1.11928 0.00018 -0.00045 -0.00489 -0.00535 -1.12463 D58 0.97248 0.00016 -0.00004 -0.00475 -0.00479 0.96769 D59 3.05232 0.00034 0.00162 -0.00409 -0.00248 3.04984 D60 3.11852 -0.00002 -0.00491 -0.00255 -0.00746 3.11106 D61 -1.07290 -0.00004 -0.00450 -0.00241 -0.00690 -1.07981 D62 1.00693 0.00014 -0.00284 -0.00175 -0.00458 1.00235 D63 2.35472 -0.00046 0.00118 -0.00933 -0.00814 2.34657 D64 -0.83082 0.00002 0.01779 -0.01114 0.00665 -0.82416 D65 -1.74870 -0.00010 -0.00494 -0.00625 -0.01119 -1.75990 D66 1.34895 0.00038 0.01167 -0.00806 0.00360 1.35255 D67 0.30190 0.00009 0.00055 -0.00782 -0.00727 0.29462 D68 -2.88363 0.00056 0.01716 -0.00964 0.00752 -2.87611 D69 -0.01115 -0.00011 -0.00014 -0.00218 -0.00232 -0.01347 D70 -3.13657 -0.00009 -0.00069 -0.00097 -0.00166 -3.13823 D71 3.10780 0.00003 -0.00066 -0.00025 -0.00091 3.10689 D72 -0.01762 0.00004 -0.00122 0.00096 -0.00026 -0.01787 D73 2.86521 0.00008 -0.00676 0.00468 -0.00208 2.86313 D74 -0.27888 0.00007 -0.00691 0.00449 -0.00242 -0.28130 D75 -0.29342 0.00006 -0.00615 0.00339 -0.00277 -0.29619 D76 2.84567 0.00006 -0.00631 0.00320 -0.00311 2.84256 D77 3.12987 -0.00001 -0.00139 0.00030 -0.00108 3.12878 D78 -0.02486 -0.00006 -0.00267 -0.00053 -0.00320 -0.02806 D79 -0.00926 -0.00000 -0.00123 0.00049 -0.00075 -0.01001 D80 3.11920 -0.00006 -0.00252 -0.00034 -0.00286 3.11633 D81 -3.13229 0.00002 0.00132 0.00003 0.00135 -3.13094 D82 -0.00025 0.00005 0.00210 0.00019 0.00229 0.00203 D83 0.00686 0.00001 0.00117 -0.00015 0.00102 0.00788 D84 3.13889 0.00005 0.00195 0.00000 0.00195 3.14085 D85 0.00614 -0.00002 0.00024 -0.00056 -0.00033 0.00581 D86 3.13961 -0.00003 -0.00020 -0.00066 -0.00085 3.13876 D87 -3.12253 0.00004 0.00151 0.00026 0.00177 -3.12076 D88 0.01095 0.00002 0.00108 0.00017 0.00124 0.01219 D89 3.13854 0.00003 0.00106 -0.00003 0.00103 3.13957 D90 -0.00048 0.00003 0.00085 0.00030 0.00115 0.00067 D91 0.00508 0.00003 0.00149 0.00005 0.00154 0.00662 D92 -3.13394 0.00004 0.00127 0.00039 0.00166 -3.13228 D93 -3.14090 -0.00001 -0.00113 0.00037 -0.00076 3.14152 D94 0.00493 -0.00004 -0.00151 -0.00019 -0.00170 0.00324 D95 -0.00188 -0.00002 -0.00092 0.00003 -0.00088 -0.00276 D96 -3.13923 -0.00005 -0.00129 -0.00053 -0.00182 -3.14105 D97 -0.00138 -0.00000 -0.00010 -0.00011 -0.00021 -0.00159 D98 -3.13343 -0.00003 -0.00087 -0.00025 -0.00113 -3.13456 D99 3.13597 0.00002 0.00027 0.00045 0.00072 3.13669 D100 0.00392 -0.00000 -0.00050 0.00030 -0.00020 0.00372 D101 -3.13425 0.00003 0.00007 0.00166 0.00174 -3.13251 D102 0.01271 -0.00003 -0.00221 0.00197 -0.00023 0.01248 D103 0.00258 -0.00008 -0.00034 -0.00278 -0.00312 -0.00054 D104 -3.13364 -0.00014 -0.00262 -0.00247 -0.00509 -3.13873 D105 -0.00366 -0.00010 -0.00265 0.00039 -0.00227 -0.00593 D106 3.13599 -0.00003 -0.00068 -0.00172 -0.00241 3.13358 D107 -3.14034 0.00001 -0.00224 0.00498 0.00274 -3.13760 D108 -0.00069 0.00009 -0.00027 0.00287 0.00260 0.00191 D109 3.13875 0.00005 0.00057 0.00121 0.00178 3.14054 D110 -0.00303 0.00004 0.00098 0.00088 0.00186 -0.00117 D111 -0.00822 0.00010 0.00286 0.00090 0.00376 -0.00447 D112 3.13318 0.00009 0.00327 0.00056 0.00383 3.13701 D113 -3.14044 0.00001 -0.00056 0.00082 0.00026 -3.14018 D114 0.00187 -0.00002 -0.00040 -0.00051 -0.00091 0.00096 D115 0.00134 0.00002 -0.00097 0.00116 0.00019 0.00153 D116 -3.13954 -0.00001 -0.00081 -0.00017 -0.00098 -3.14052 D117 0.00062 -0.00002 0.00034 -0.00114 -0.00080 -0.00018 D118 -3.14093 -0.00000 0.00093 -0.00169 -0.00076 3.14149 D119 3.14150 0.00001 0.00018 0.00020 0.00038 -3.14131 D120 -0.00006 0.00002 0.00078 -0.00036 0.00042 0.00036 D121 3.13876 0.00004 0.00219 -0.00297 -0.00078 3.13798 D122 -0.00093 -0.00004 0.00026 -0.00091 -0.00065 -0.00157 D123 -0.00287 0.00002 0.00161 -0.00243 -0.00082 -0.00369 D124 3.14063 -0.00005 -0.00032 -0.00037 -0.00068 3.13994 Item Value Threshold Converged? Maximum Force 0.002284 0.000450 NO RMS Force 0.000466 0.000300 NO Maximum Displacement 0.209422 0.001800 NO RMS Displacement 0.055554 0.001200 NO Predicted change in Energy=-1.574247D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.949806 8.015455 6.736678 2 9 0 -1.985817 10.827486 2.743145 3 9 0 2.412030 9.290441 -0.067673 4 8 0 1.114467 8.446870 4.479107 5 7 0 1.110141 11.284368 5.067682 6 7 0 2.115278 11.097946 5.965699 7 7 0 2.638417 12.769106 4.536749 8 7 0 -0.478760 7.370904 6.515040 9 7 0 3.736212 4.087203 11.979553 10 6 0 3.004083 12.006994 5.604936 11 6 0 1.443977 12.285685 4.228941 12 6 0 -0.096544 10.467801 5.105391 13 6 0 -0.039181 9.213690 4.175117 14 6 0 -1.342001 8.354518 4.396984 15 6 0 -1.402534 7.128896 3.462444 16 6 0 -1.454514 7.903500 5.835021 17 6 0 -2.165024 7.292298 8.091295 18 6 0 -0.852462 7.023047 7.802026 19 6 0 2.961779 4.584689 11.278455 20 6 0 0.131086 6.403945 8.707325 21 6 0 -0.095006 6.341391 10.092748 22 6 0 0.826349 5.744489 10.938727 23 6 0 2.007780 5.198723 10.411143 24 6 0 2.249778 5.261187 9.030586 25 6 0 1.319066 5.858911 8.193414 26 6 0 0.084796 9.644874 2.709415 27 6 0 1.201463 9.270340 1.954718 28 6 0 1.309856 9.673433 0.635126 29 6 0 0.351943 10.445107 0.000537 30 6 0 -0.765380 10.826629 0.738078 31 6 0 -0.873124 10.424689 2.058678 32 1 0 3.939294 12.128301 6.130365 33 1 0 0.799820 12.631203 3.436042 34 1 0 0.933887 7.971751 5.313267 35 1 0 -2.199216 8.993173 4.181629 36 1 0 -2.713450 7.095776 8.998492 37 1 0 -0.990815 6.773988 10.519939 38 1 0 0.640185 5.705845 12.004492 39 1 0 3.159485 4.840882 8.620555 40 1 0 1.506788 5.898971 7.128948 41 1 0 1.974758 8.664425 2.404065 42 1 0 0.472992 10.739241 -1.033852 43 1 0 -1.549078 11.430129 0.298531 44 1 0 -0.946529 11.097321 4.846905 45 1 0 -0.212649 10.144674 6.137823 46 1 0 -0.544476 6.474093 3.621202 47 1 0 -2.312557 6.558536 3.657659 48 1 0 -1.416147 7.440085 2.416816 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.978464 0.000000 3 F 8.756373 5.440980 0.000000 4 O 4.669161 4.276992 4.802967 0.000000 5 N 5.473072 3.898354 5.660612 2.897902 0.000000 6 N 5.979233 5.222737 6.305293 3.199966 1.360694 7 N 7.659316 5.326391 5.775211 4.583391 2.195897 8 N 2.563325 5.333514 7.441331 2.800196 4.464824 9 N 9.360648 12.786096 13.189496 9.062943 10.318401 10 C 7.256860 5.871983 6.317332 4.184809 2.097104 11 C 6.620343 4.012159 5.326304 3.861044 1.348172 12 C 4.100756 3.046135 5.868536 2.437815 1.457495 13 C 4.058214 2.905903 4.900571 1.418213 2.530874 14 C 2.859050 3.043888 5.907780 2.459575 3.879028 15 C 3.728357 3.812766 5.628934 3.017608 5.114517 16 C 1.749691 4.288552 7.191353 2.955236 4.312370 17 C 1.724478 6.413453 9.566125 5.013581 5.983775 18 C 2.553172 6.430437 8.816470 4.115565 5.430222 19 C 8.206383 11.674876 12.295566 8.034932 9.321371 20 C 3.996537 7.721427 9.514996 4.797750 6.166367 21 C 4.713340 8.815718 10.872731 6.116277 7.150993 22 C 6.088830 10.045532 11.671718 7.008036 8.077127 23 C 6.783312 10.316491 11.256605 6.821841 8.148215 24 C 6.315353 9.405098 9.951861 5.670403 7.299459 25 C 4.999602 8.081734 9.011966 4.531608 6.264938 26 C 5.299308 2.384774 3.640585 2.372182 3.049704 27 C 6.455611 3.633879 2.357104 2.656729 3.708799 28 C 7.623815 4.078854 1.362129 4.039657 4.720440 29 C 7.885452 3.623980 2.362597 4.963062 5.191837 30 C 6.975501 2.347288 3.620089 4.815846 4.740524 31 C 5.656916 1.367050 4.074325 3.704155 3.704928 32 H 8.046292 6.947828 6.985819 4.925367 3.137774 33 H 6.801399 3.390174 5.102542 4.323845 2.138343 34 H 4.136554 4.825497 5.733966 0.976817 3.326382 35 H 2.836829 2.340829 6.277621 3.371563 4.121470 36 H 2.453054 7.320142 10.643423 6.074805 6.900393 37 H 4.437561 8.826064 11.402167 6.612292 7.381372 38 H 6.780280 10.904112 12.717152 8.023066 8.914041 39 H 7.137950 9.841621 9.789922 5.859764 7.638143 40 H 4.949203 7.464839 8.007053 3.696940 5.780022 41 H 6.591208 4.525479 2.587005 2.256818 3.834908 42 H 8.917157 4.507686 2.606221 6.004929 6.158883 43 H 7.421036 2.555397 4.516940 5.785458 5.462370 44 H 4.133069 2.361935 6.220757 3.377555 2.076926 45 H 3.519123 3.890269 6.791674 2.719397 2.047897 46 H 4.227008 4.669099 5.502776 2.716605 5.288555 47 H 3.465409 4.378017 6.607807 3.998134 6.003042 48 H 4.619996 3.450435 4.924575 3.416236 5.309212 6 7 8 9 10 6 N 0.000000 7 N 2.260166 0.000000 8 N 4.574018 6.539955 0.000000 9 N 9.377866 11.488078 7.642616 0.000000 10 C 1.321550 1.362186 5.869566 10.192882 0.000000 11 C 2.208551 1.324812 5.751368 11.512664 2.098800 12 C 2.455477 3.619305 3.424028 10.131936 3.497506 13 C 3.376137 4.465568 3.010703 10.071925 4.371314 14 C 4.684020 5.945742 2.489747 10.074401 5.804151 15 C 5.864695 7.021068 3.198480 10.401911 6.914072 16 C 4.792178 6.489354 1.303143 8.902979 6.063884 17 C 6.109181 8.105755 2.309598 7.759882 7.424958 18 C 5.365107 7.474321 1.384554 6.864900 6.673820 19 C 8.447748 10.608480 6.503109 1.157055 9.342442 20 C 5.786810 8.012221 2.472455 5.391818 7.019479 21 C 6.674032 8.925036 3.742614 4.829040 7.864088 22 C 7.419693 9.675442 4.890557 3.506738 8.509455 23 C 7.387446 9.602964 5.106943 2.585123 8.393140 24 C 6.593889 8.758680 4.268934 3.504872 7.603287 25 C 5.748405 7.928600 2.887081 4.828705 6.880293 26 C 4.103372 4.429555 4.468928 11.408593 4.741928 27 C 4.501463 4.579638 5.218002 11.566641 4.905385 28 C 5.576106 5.154700 6.563092 12.875915 5.745861 29 C 6.254495 5.586246 7.251175 13.977590 6.393952 30 C 5.974933 5.457925 6.737765 13.858389 6.268047 31 C 4.964739 4.895717 5.416668 12.642526 5.487473 32 H 2.101376 2.154652 6.503845 9.945527 1.079542 33 H 3.237356 2.147326 6.227820 12.434384 3.154760 34 H 3.405062 5.150051 1.949576 8.208660 4.544664 35 H 5.121312 6.147071 3.322128 10.959264 6.179259 36 H 6.966478 8.985339 3.352174 7.715982 8.265983 37 H 7.006106 9.214735 4.081387 5.629749 8.215888 38 H 8.229075 10.471380 5.844531 3.493709 9.286917 39 H 6.876734 8.933405 4.906223 3.490489 7.776327 40 H 5.362159 7.429592 2.546737 5.637481 6.470892 41 H 4.315901 4.673028 4.959139 10.758422 4.741081 42 H 7.198576 6.311974 8.320895 14.974876 7.217141 43 H 6.756822 6.106592 7.501191 14.774949 7.015838 44 H 3.259811 3.967733 4.109461 11.042848 4.124252 45 H 2.521428 4.192811 2.811922 9.295820 3.754940 46 H 5.826747 7.113103 3.030328 9.689353 6.865892 47 H 6.748260 7.991003 3.491043 10.580596 7.857750 48 H 6.200442 7.023680 4.204631 11.368137 7.110499 11 12 13 14 15 11 C 0.000000 12 C 2.538912 0.000000 13 C 3.411717 1.562528 0.000000 14 C 4.821202 2.553227 1.576306 0.000000 15 C 5.939918 3.943752 2.590946 1.542459 0.000000 16 C 5.494023 2.992003 2.544611 1.511299 2.496365 17 C 7.271628 4.824733 4.852566 3.931107 4.694076 18 C 6.762834 4.439547 4.314488 3.688735 4.375586 19 C 10.550104 9.059307 8.993932 8.949233 9.306463 20 C 7.508293 5.435132 5.335219 4.955175 5.512379 21 C 8.490426 6.473097 6.578114 6.168420 6.803729 22 C 9.390950 7.562355 7.650551 7.369423 7.923340 23 C 9.421386 7.768034 7.694026 7.572990 7.977483 24 C 8.546852 6.929734 6.666123 6.628713 6.916064 25 C 7.552223 5.725531 5.407965 5.265188 5.603753 26 C 3.336198 2.539842 1.532831 2.559035 3.018171 27 C 3.784601 3.611852 2.544126 3.643159 3.693214 28 C 4.444925 4.753131 3.816124 4.787846 4.671773 29 C 4.739163 5.124567 4.369952 5.154489 5.104924 30 C 4.381350 4.432778 3.865511 4.453248 4.636957 31 C 3.679987 3.144423 2.577070 3.158026 3.621200 32 H 3.141144 4.482836 5.305301 6.718491 7.787618 33 H 1.078430 2.875849 3.595769 4.878611 5.926758 34 H 4.477274 2.708370 1.945421 2.483093 3.097550 35 H 4.910777 2.729304 2.171272 1.090448 2.151153 36 H 8.183396 5.777109 5.907810 4.963787 5.689238 37 H 8.711124 6.615232 6.864002 6.333402 7.078397 38 H 10.217611 8.415259 8.606140 8.295704 8.897436 39 H 8.812169 7.390555 7.008197 7.102644 7.256248 40 H 7.014564 5.247824 4.701330 4.648541 4.839435 41 H 4.089673 3.852222 2.737566 3.881837 3.857994 42 H 5.570574 6.171577 5.451879 6.202829 6.063734 43 H 5.013829 5.112909 4.713842 5.128312 5.341575 44 H 2.740184 1.088846 2.196052 2.807454 4.227656 45 H 3.312427 1.088029 2.179229 2.740550 4.203380 46 H 6.172350 4.284060 2.840341 2.184922 1.090979 47 H 6.873001 4.721122 3.533531 2.171205 1.091586 48 H 5.911341 4.258739 2.851900 2.182373 1.091036 16 17 18 19 20 16 C 0.000000 17 C 2.443187 0.000000 18 C 2.237581 1.370762 0.000000 19 C 7.755587 6.616135 5.707853 0.000000 20 C 3.607343 2.537870 1.473167 4.234764 0.000000 21 C 4.734627 3.032328 2.507151 3.719656 1.405144 22 C 5.992619 4.410431 3.780479 2.453693 2.428463 23 C 6.343831 5.213160 4.279794 1.428069 2.806695 24 C 5.560147 4.949561 3.773249 2.453061 2.428837 25 C 4.175537 3.768807 2.494781 3.720165 1.404444 26 C 3.895032 6.289748 5.804060 10.359100 6.817675 27 C 4.896858 7.273476 6.592416 10.582349 7.413476 28 C 6.149253 8.563822 7.941324 11.912372 8.788598 29 C 6.615456 9.040779 8.603738 12.974867 9.601454 30 C 5.915946 8.277698 8.023352 12.804416 9.158203 31 C 4.577682 6.919056 6.675150 11.567902 7.834496 32 H 6.857794 8.030870 7.198541 9.185012 7.342439 33 H 5.760929 7.678905 7.296798 11.442198 8.186109 34 H 2.445679 4.216911 3.207024 7.153181 3.823890 35 H 2.115579 4.263758 4.336175 9.820160 5.711071 36 H 3.499270 1.078147 2.213616 6.611506 2.941904 37 H 4.841412 2.746948 2.732805 4.581635 2.163600 38 H 6.876033 5.069433 4.650134 2.678417 3.408495 39 H 6.199017 5.885571 4.639780 2.677528 3.409090 40 H 3.802853 4.043473 2.698637 4.589416 2.153794 41 H 4.910231 7.166945 6.310727 9.816988 6.945500 42 H 7.677117 10.104892 9.676759 13.988047 10.667812 43 H 6.564965 8.844670 8.729838 13.702795 9.939481 44 H 3.381555 5.146746 5.034014 9.952592 6.171861 45 H 2.580073 3.970373 3.594925 8.210756 4.551213 46 H 2.787897 4.824661 4.227942 8.631175 5.131272 47 H 2.699272 4.496365 4.418532 9.475823 5.611989 48 H 3.449688 5.725588 5.430667 10.288253 6.560337 21 22 23 24 25 21 C 0.000000 22 C 1.385954 0.000000 23 C 2.414285 1.404273 0.000000 24 C 2.791602 2.429142 1.402997 0.000000 25 C 2.416580 2.791524 2.414228 1.387212 0.000000 26 C 8.090670 9.136985 9.098502 7.991312 6.777255 27 C 8.745691 9.658404 9.420156 8.200011 7.111470 28 C 10.125353 11.037871 10.774073 9.530746 8.466309 29 C 10.903805 11.914901 11.774848 10.583789 9.438843 30 C 10.395990 11.507172 11.529611 10.432211 9.198107 31 C 9.045721 10.180754 10.265184 9.220725 7.955313 32 H 8.091007 8.576936 8.371073 7.643494 7.101199 33 H 9.201858 10.184195 10.264159 9.365813 8.292536 34 H 5.153653 6.051286 5.901802 4.785101 3.592729 35 H 6.811827 8.084948 8.420422 7.565293 6.188403 36 H 2.936451 4.256838 5.280569 5.291539 4.294086 37 H 1.082638 2.130103 3.388933 3.874040 3.403768 38 H 2.144572 1.082592 2.160151 3.410664 3.874097 39 H 3.874350 3.410858 2.158861 1.082750 2.146153 40 H 3.397880 3.873148 3.393249 2.138932 1.081633 41 H 8.294351 9.093147 8.724991 7.454425 6.466637 42 H 11.977685 12.977483 12.807842 11.595644 10.472626 43 H 11.132667 12.295647 12.399458 11.346186 10.079379 44 H 7.131819 8.300977 8.630304 7.860028 6.616116 45 H 5.488191 6.594682 6.903188 6.187089 4.993933 46 H 6.488493 7.480485 7.365044 6.208094 4.975576 47 H 6.809923 7.970531 8.131663 7.167033 5.852455 48 H 7.865906 8.973673 8.980882 7.869470 6.584115 26 27 28 29 30 26 C 0.000000 27 C 1.398853 0.000000 28 C 2.409204 1.384036 0.000000 29 C 2.837210 2.433225 1.384118 0.000000 30 C 2.450615 2.787601 2.376356 1.392097 0.000000 31 C 1.396130 2.376392 2.712248 2.395235 1.384611 32 H 5.720792 5.753233 6.567951 7.299111 7.273587 33 H 3.155536 3.694731 4.105323 4.096621 3.603519 34 H 3.209415 3.610787 4.992202 5.889079 5.654219 35 H 2.794430 4.074380 5.035278 5.108625 4.156379 36 H 7.340339 8.346858 9.632093 10.078583 9.270851 37 H 8.390662 9.186995 10.555065 11.222207 10.590539 38 H 10.110533 10.677951 12.060378 12.908859 12.455125 39 H 8.214233 8.239377 9.515343 10.658064 10.647402 40 H 5.965411 6.183204 7.513659 8.533186 8.383781 41 H 2.150924 1.080292 2.142274 3.403131 3.867686 42 H 3.919232 3.408796 2.149831 1.082187 2.163548 43 H 3.415997 3.869511 3.372356 2.161700 1.082403 44 H 2.782462 4.039366 4.985762 5.059515 4.121716 45 H 3.477392 4.501393 5.728854 6.170519 5.470632 46 H 3.358749 3.693843 4.752997 5.448095 5.225493 47 H 4.021436 4.754180 5.653332 5.964858 5.397622 48 H 2.683196 3.227267 3.948843 4.242017 3.835406 31 32 33 34 35 31 C 0.000000 32 H 6.529953 0.000000 33 H 3.092665 4.167563 0.000000 34 H 4.458087 5.193942 5.025182 0.000000 35 H 2.883518 7.162954 4.773404 3.484285 0.000000 36 H 7.913879 8.821081 8.597958 5.258449 5.202569 37 H 9.215986 8.499589 9.364558 5.678780 6.823430 38 H 11.112012 9.307924 11.018368 7.070579 8.947956 39 H 9.513099 7.740518 9.650715 5.068903 8.103163 40 H 7.200954 6.761568 7.711051 2.814486 5.656434 41 H 3.365747 5.453728 4.263893 3.166491 4.548611 42 H 3.387435 8.079031 4.864801 6.939550 6.114793 43 H 2.136806 8.038654 4.099253 6.578227 4.630322 44 H 2.869151 5.155721 2.719019 3.677316 2.537569 45 H 4.141746 4.601463 3.808877 2.591531 3.016471 46 H 4.261068 7.640037 6.304874 2.700300 3.065617 47 H 4.424460 8.730532 6.827393 3.908658 2.492959 48 H 3.054669 8.028111 5.735595 3.767593 2.477871 36 37 38 39 40 36 H 0.000000 37 H 2.320737 0.000000 38 H 4.713260 2.450508 0.000000 39 H 6.302281 4.956768 4.306514 0.000000 40 H 4.768432 4.301452 4.955727 2.464923 0.000000 41 H 8.241749 8.845099 10.134223 7.393768 5.494657 42 H 11.138949 12.302685 13.977176 11.628218 9.546112 43 H 9.789366 11.245820 13.213244 11.612270 9.305193 44 H 6.030759 7.132776 9.100370 8.381098 6.184604 45 H 4.871675 5.583011 7.405967 6.757622 4.686661 46 H 5.831482 6.919662 8.501363 6.432747 4.103990 47 H 5.382735 6.991731 8.894684 7.584452 5.203102 48 H 6.717142 8.141572 9.957892 8.135025 5.755239 41 42 43 44 45 41 H 0.000000 42 H 4.287124 0.000000 43 H 4.949728 2.518202 0.000000 44 H 4.518890 6.060245 4.600166 0.000000 45 H 4.573492 7.228869 6.126644 1.764252 0.000000 46 H 3.553241 6.395019 6.050757 4.799816 4.462808 47 H 4.938353 6.873707 5.966494 4.886810 4.839547 48 H 3.605192 5.134237 4.519431 4.416022 4.754903 46 47 48 46 H 0.000000 47 H 1.770471 0.000000 48 H 1.772991 1.766456 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): 0.2258149 0.0707017 0.0648181 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 3100.5134799227 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.02D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.38D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-74642.chk" B after Tr= -0.003613 0.002385 0.001408 Rot= 1.000000 0.000114 -0.000068 -0.000074 Ang= 0.02 deg. ExpMin= 3.60D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1121. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2145 335. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1626. Iteration 1 A^-1*A deviation from orthogonality is 2.31D-15 for 2627 2511. Error on total polarization charges = 0.02173 SCF Done: E(RB3LYP) = -1795.82635917 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 -0.000029317 0.000043526 -0.000136058 2 9 -0.000216733 -0.000151254 0.000111419 3 9 -0.000370418 0.000135410 0.000170157 4 8 -0.000742500 -0.000391831 0.000731749 5 7 -0.000388675 -0.000679877 0.000160145 6 7 -0.000037775 0.000051963 -0.000159594 7 7 -0.000308655 -0.000303914 0.000116636 8 7 0.000106077 -0.000037057 -0.000314231 9 7 -0.000406072 0.000193026 -0.000247303 10 6 0.000169080 0.000209862 -0.000110179 11 6 0.000225935 0.000399150 0.000165641 12 6 0.000397140 0.000086003 0.000050088 13 6 -0.000072830 0.000080168 0.000170751 14 6 0.000467497 0.000151773 0.000036890 15 6 0.000010868 0.000003884 0.000082405 16 6 -0.000009767 -0.000077361 0.000080451 17 6 -0.000036987 0.000127468 0.000108952 18 6 0.000169310 -0.000082396 -0.000210955 19 6 0.000651418 -0.000302941 0.000375034 20 6 0.000124381 -0.000036975 0.000003062 21 6 0.000136591 -0.000130514 -0.000241076 22 6 0.000066550 0.000015529 -0.000373676 23 6 -0.000066551 -0.000006758 0.000057954 24 6 -0.000341337 0.000120136 0.000223119 25 6 -0.000181694 0.000116338 0.000087579 26 6 0.000019826 -0.000118223 -0.000140516 27 6 0.000035592 -0.000145364 -0.000059936 28 6 0.000258027 -0.000080207 -0.000224366 29 6 0.000159480 -0.000036602 -0.000081480 30 6 -0.000030991 -0.000035082 0.000071625 31 6 0.000003954 0.000066573 -0.000057027 32 1 0.000027658 0.000003205 0.000011871 33 1 0.000073144 0.000043097 -0.000143851 34 1 0.000195604 0.000366200 -0.000324092 35 1 -0.000120832 0.000296183 -0.000195152 36 1 0.000008881 0.000032099 -0.000008324 37 1 -0.000045839 0.000058138 -0.000007231 38 1 0.000106298 -0.000051415 0.000037247 39 1 0.000037552 -0.000012285 0.000087286 40 1 -0.000059336 0.000053646 -0.000022644 41 1 -0.000017252 0.000091910 0.000048636 42 1 0.000048880 -0.000032475 0.000032960 43 1 -0.000062530 0.000008209 0.000041810 44 1 -0.000024542 0.000032086 -0.000171781 45 1 0.000024254 -0.000049894 0.000169208 46 1 0.000019752 0.000043094 -0.000009635 47 1 -0.000035983 -0.000083079 0.000009610 48 1 0.000062865 0.000016828 -0.000003178 ------------------------------------------------------------------- Cartesian Forces: Max 0.000742500 RMS 0.000198011 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000849097 RMS 0.000158224 Search for a local minimum. Step number 5 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.51D-04 DEPred=-1.57D-04 R= 9.62D-01 TightC=F SS= 1.41D+00 RLast= 1.41D-01 DXNew= 4.2426D-01 4.2276D-01 Trust test= 9.62D-01 RLast= 1.41D-01 DXMaxT set to 4.23D-01 ITU= 1 0 -1 1 0 Eigenvalues --- 0.00230 0.00246 0.00559 0.00655 0.00755 Eigenvalues --- 0.00972 0.01099 0.01213 0.01460 0.01572 Eigenvalues --- 0.01622 0.01674 0.01761 0.01825 0.01899 Eigenvalues --- 0.02016 0.02055 0.02072 0.02117 0.02123 Eigenvalues --- 0.02145 0.02157 0.02158 0.02160 0.02187 Eigenvalues --- 0.02191 0.02195 0.02199 0.02228 0.02236 Eigenvalues --- 0.02252 0.02268 0.02285 0.02321 0.02435 Eigenvalues --- 0.02476 0.02519 0.02692 0.03992 0.04381 Eigenvalues --- 0.04903 0.05329 0.05378 0.05430 0.05593 Eigenvalues --- 0.05930 0.06547 0.07422 0.09695 0.12804 Eigenvalues --- 0.15566 0.15763 0.15998 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16002 0.16167 0.16780 Eigenvalues --- 0.17492 0.18792 0.20609 0.21830 0.21982 Eigenvalues --- 0.22337 0.22720 0.22963 0.23471 0.23625 Eigenvalues --- 0.23756 0.24053 0.24486 0.24689 0.24975 Eigenvalues --- 0.24998 0.24999 0.25000 0.25000 0.25217 Eigenvalues --- 0.25490 0.26577 0.27208 0.28318 0.29021 Eigenvalues --- 0.29356 0.30759 0.32079 0.34427 0.34595 Eigenvalues --- 0.34669 0.34746 0.34811 0.35000 0.35183 Eigenvalues --- 0.35536 0.35584 0.35645 0.35672 0.35678 Eigenvalues --- 0.35724 0.35777 0.35977 0.36121 0.36228 Eigenvalues --- 0.36573 0.37225 0.40823 0.41449 0.42122 Eigenvalues --- 0.42173 0.42722 0.43274 0.44972 0.45170 Eigenvalues --- 0.46191 0.46370 0.46428 0.46739 0.46961 Eigenvalues --- 0.47843 0.47924 0.48204 0.48864 0.50132 Eigenvalues --- 0.50951 0.51467 0.53153 0.53789 0.58607 Eigenvalues --- 0.62052 0.64257 1.30224 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 1 RFO step: Lambda=-6.79447977D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.48732 0.34448 0.10379 -0.15018 0.21459 Iteration 1 RMS(Cart)= 0.02072038 RMS(Int)= 0.00007695 Iteration 2 RMS(Cart)= 0.00014487 RMS(Int)= 0.00000227 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000227 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30644 -0.00013 0.00027 -0.00090 -0.00063 3.30581 R2 3.25879 0.00011 0.00019 0.00032 0.00051 3.25930 R3 2.58335 0.00019 0.00013 0.00024 0.00037 2.58372 R4 2.57405 -0.00042 -0.00064 -0.00009 -0.00072 2.57333 R5 2.68003 -0.00034 -0.00051 -0.00007 -0.00058 2.67945 R6 1.84592 -0.00049 -0.00006 -0.00057 -0.00064 1.84528 R7 2.57134 -0.00001 -0.00019 -0.00025 -0.00044 2.57089 R8 2.54768 0.00027 0.00045 0.00028 0.00074 2.54841 R9 2.75427 -0.00036 -0.00015 -0.00112 -0.00127 2.75300 R10 2.49737 0.00009 -0.00005 0.00018 0.00013 2.49749 R11 2.57416 -0.00021 0.00001 -0.00043 -0.00042 2.57374 R12 2.50353 -0.00027 -0.00047 -0.00051 -0.00098 2.50255 R13 2.46258 -0.00019 -0.00002 -0.00020 -0.00022 2.46237 R14 2.61643 -0.00021 0.00009 -0.00060 -0.00051 2.61591 R15 2.18652 -0.00050 -0.00004 -0.00040 -0.00043 2.18608 R16 2.04004 0.00003 -0.00008 0.00001 -0.00006 2.03998 R17 2.03794 0.00008 -0.00006 0.00032 0.00026 2.03819 R18 2.95275 -0.00012 0.00047 -0.00138 -0.00091 2.95184 R19 2.05762 0.00008 0.00000 0.00054 0.00054 2.05816 R20 2.05608 0.00017 -0.00019 0.00088 0.00070 2.05677 R21 2.97879 -0.00085 0.00108 -0.00364 -0.00256 2.97623 R22 2.89663 -0.00001 -0.00035 0.00002 -0.00034 2.89630 R23 2.91483 -0.00003 -0.00008 0.00019 0.00011 2.91494 R24 2.85594 -0.00050 0.00066 -0.00214 -0.00148 2.85446 R25 2.06065 0.00031 0.00005 0.00073 0.00078 2.06143 R26 2.06165 -0.00001 -0.00007 0.00005 -0.00002 2.06163 R27 2.06280 0.00007 0.00001 0.00031 0.00032 2.06312 R28 2.06176 0.00001 0.00008 -0.00020 -0.00012 2.06164 R29 2.59037 0.00020 -0.00016 0.00054 0.00038 2.59075 R30 2.03740 -0.00002 -0.00002 -0.00008 -0.00010 2.03730 R31 2.78388 -0.00001 0.00009 -0.00006 0.00003 2.78391 R32 2.69866 0.00029 0.00004 0.00086 0.00089 2.69955 R33 2.65534 -0.00024 -0.00004 -0.00066 -0.00069 2.65464 R34 2.65401 -0.00033 0.00002 -0.00101 -0.00099 2.65302 R35 2.61907 0.00005 -0.00001 0.00024 0.00023 2.61931 R36 2.04589 0.00006 0.00003 0.00015 0.00018 2.04607 R37 2.65369 -0.00025 -0.00001 -0.00078 -0.00080 2.65289 R38 2.04580 0.00002 0.00001 0.00002 0.00003 2.04583 R39 2.65128 -0.00021 -0.00004 -0.00056 -0.00060 2.65068 R40 2.62145 0.00010 -0.00002 0.00039 0.00037 2.62182 R41 2.04610 0.00000 0.00001 -0.00006 -0.00005 2.04606 R42 2.04399 0.00001 -0.00001 0.00008 0.00007 2.04406 R43 2.64345 0.00001 -0.00009 0.00001 -0.00008 2.64337 R44 2.63830 -0.00003 -0.00005 -0.00001 -0.00006 2.63825 R45 2.61545 0.00004 0.00007 -0.00008 -0.00001 2.61544 R46 2.04146 -0.00004 0.00006 -0.00011 -0.00005 2.04141 R47 2.61560 -0.00007 0.00016 -0.00037 -0.00021 2.61539 R48 2.63068 0.00017 -0.00005 0.00055 0.00050 2.63119 R49 2.04504 -0.00003 0.00002 -0.00015 -0.00013 2.04491 R50 2.61654 -0.00006 0.00002 -0.00014 -0.00012 2.61641 R51 2.04545 0.00003 0.00000 0.00010 0.00010 2.04555 A1 1.55985 -0.00021 0.00025 -0.00104 -0.00079 1.55905 A2 1.87094 0.00007 -0.00056 0.00309 0.00252 1.87346 A3 1.90649 -0.00019 0.00007 0.00030 0.00037 1.90687 A4 2.11501 0.00007 -0.00085 0.00064 -0.00021 2.11480 A5 2.26168 0.00011 0.00077 -0.00094 -0.00017 2.26151 A6 1.79508 0.00011 -0.00047 -0.00076 -0.00123 1.79384 A7 1.79268 0.00019 -0.00042 -0.00033 -0.00075 1.79193 A8 1.96670 -0.00011 0.00053 -0.00075 -0.00021 1.96649 A9 2.00245 -0.00012 0.00063 0.00076 0.00139 2.00384 A10 2.12593 0.00006 -0.00032 -0.00042 -0.00073 2.12520 A11 2.15478 0.00006 -0.00032 -0.00033 -0.00065 2.15413 A12 1.92807 0.00000 0.00018 0.00003 0.00021 1.92828 A13 2.15013 0.00012 0.00001 0.00087 0.00089 2.15102 A14 2.20489 -0.00012 -0.00020 -0.00087 -0.00107 2.20381 A15 1.98654 0.00013 0.00031 0.00041 0.00072 1.98726 A16 1.89256 -0.00000 0.00086 -0.00113 -0.00027 1.89229 A17 1.85385 -0.00008 -0.00106 0.00034 -0.00073 1.85312 A18 1.92982 -0.00008 0.00020 -0.00064 -0.00044 1.92937 A19 1.90763 -0.00004 -0.00040 -0.00001 -0.00040 1.90722 A20 1.88985 0.00008 0.00004 0.00113 0.00116 1.89101 A21 1.91370 -0.00024 0.00014 -0.00092 -0.00079 1.91291 A22 1.92564 -0.00010 0.00171 -0.00270 -0.00098 1.92465 A23 1.86634 0.00032 -0.00111 0.00254 0.00143 1.86777 A24 1.90004 0.00018 0.00115 -0.00193 -0.00078 1.89926 A25 1.92462 0.00024 0.00008 0.00149 0.00157 1.92619 A26 1.93345 -0.00039 -0.00199 0.00156 -0.00043 1.93303 A27 1.96087 0.00021 -0.00055 0.00097 0.00041 1.96128 A28 1.93705 -0.00042 0.00292 -0.00651 -0.00359 1.93346 A29 1.87832 -0.00002 -0.00099 0.00112 0.00013 1.87845 A30 1.91395 -0.00001 0.00022 -0.00160 -0.00139 1.91255 A31 1.89112 -0.00005 -0.00106 0.00302 0.00196 1.89307 A32 1.87987 0.00030 -0.00067 0.00344 0.00277 1.88264 A33 1.93679 -0.00006 -0.00010 -0.00058 -0.00068 1.93611 A34 1.91723 0.00008 0.00022 0.00068 0.00089 1.91812 A35 1.93319 -0.00003 -0.00026 0.00027 0.00002 1.93321 A36 1.89236 -0.00001 0.00015 -0.00021 -0.00006 1.89230 A37 1.89702 -0.00000 -0.00006 -0.00050 -0.00056 1.89646 A38 1.88601 0.00001 0.00006 0.00034 0.00040 1.88641 A39 1.97920 0.00032 -0.00056 0.00153 0.00097 1.98016 A40 2.13515 0.00044 -0.00070 0.00210 0.00139 2.13655 A41 2.16852 -0.00076 0.00111 -0.00334 -0.00223 2.16628 A42 1.93089 0.00003 -0.00007 0.00054 0.00048 1.93137 A43 2.10124 -0.00003 0.00023 -0.00051 -0.00028 2.10096 A44 2.25086 -0.00001 -0.00020 0.00001 -0.00019 2.25067 A45 1.98805 -0.00002 -0.00015 -0.00027 -0.00042 1.98763 A46 2.09048 -0.00004 0.00020 -0.00031 -0.00010 2.09037 A47 2.20453 0.00006 -0.00005 0.00059 0.00054 2.20507 A48 2.11435 0.00008 -0.00005 0.00059 0.00054 2.11489 A49 2.09782 0.00004 0.00007 0.00009 0.00016 2.09798 A50 2.07101 -0.00012 -0.00003 -0.00067 -0.00070 2.07030 A51 2.11068 0.00007 -0.00000 0.00039 0.00039 2.11107 A52 2.09948 -0.00007 -0.00007 -0.00048 -0.00055 2.09893 A53 2.07293 0.00000 0.00006 0.00009 0.00015 2.07308 A54 2.09133 0.00014 0.00005 0.00070 0.00074 2.09208 A55 2.09666 0.00005 0.00008 0.00054 0.00062 2.09728 A56 2.09516 -0.00019 -0.00012 -0.00124 -0.00136 2.09379 A57 2.09550 0.00014 0.00003 0.00062 0.00065 2.09615 A58 2.09617 0.00015 0.00004 0.00084 0.00088 2.09704 A59 2.09151 -0.00029 -0.00006 -0.00146 -0.00152 2.08999 A60 2.09128 0.00019 0.00005 0.00105 0.00110 2.09238 A61 2.09471 -0.00019 -0.00010 -0.00123 -0.00133 2.09338 A62 2.09719 -0.00000 0.00005 0.00018 0.00023 2.09742 A63 2.11052 -0.00000 -0.00000 -0.00000 -0.00001 2.11052 A64 2.08580 -0.00008 -0.00002 -0.00066 -0.00069 2.08512 A65 2.08683 0.00008 0.00003 0.00067 0.00069 2.08752 A66 2.10033 0.00027 -0.00018 0.00043 0.00025 2.10059 A67 2.14995 -0.00037 0.00000 -0.00083 -0.00083 2.14912 A68 2.03286 0.00011 0.00018 0.00039 0.00057 2.03344 A69 2.09316 -0.00008 0.00003 -0.00042 -0.00039 2.09277 A70 2.09115 -0.00001 -0.00016 0.00002 -0.00014 2.09101 A71 2.09888 0.00009 0.00012 0.00041 0.00053 2.09941 A72 2.06396 0.00006 0.00020 -0.00001 0.00020 2.06415 A73 2.07168 -0.00009 0.00007 -0.00043 -0.00036 2.07132 A74 2.14755 0.00003 -0.00027 0.00044 0.00016 2.14771 A75 2.05484 0.00001 0.00023 -0.00023 0.00000 2.05485 A76 2.10871 -0.00006 -0.00030 -0.00010 -0.00040 2.10831 A77 2.11963 0.00006 0.00007 0.00033 0.00040 2.12003 A78 2.08083 -0.00002 -0.00006 0.00005 -0.00001 2.08083 A79 2.11622 0.00008 0.00013 0.00036 0.00049 2.11671 A80 2.08613 -0.00006 -0.00007 -0.00041 -0.00048 2.08564 A81 2.08250 -0.00010 0.00009 -0.00023 -0.00014 2.08236 A82 2.04356 0.00014 0.00002 0.00047 0.00049 2.04405 A83 2.15712 -0.00004 -0.00012 -0.00023 -0.00035 2.15678 A84 3.14344 -0.00018 -0.00261 -0.00205 -0.00465 3.13878 A85 3.14104 0.00008 0.00348 -0.00357 -0.00009 3.14095 D1 -0.00114 0.00005 0.00343 -0.00570 -0.00228 -0.00342 D2 3.11420 0.00006 -0.00223 0.00573 0.00351 3.11771 D3 0.00817 -0.00006 -0.00247 0.00344 0.00098 0.00914 D4 -3.11428 -0.00003 -0.00082 0.00122 0.00039 -3.11389 D5 1.31892 -0.00022 -0.00688 0.00343 -0.00345 1.31547 D6 -0.77363 -0.00022 -0.00946 0.00808 -0.00137 -0.77500 D7 -2.87762 0.00011 -0.00736 0.00619 -0.00117 -2.87879 D8 -0.00309 -0.00001 -0.00049 0.00067 0.00019 -0.00290 D9 3.14011 0.00003 -0.00073 0.00288 0.00214 -3.14093 D10 0.00272 0.00001 -0.00021 0.00058 0.00038 0.00310 D11 -3.12495 -0.00004 0.00029 -0.00194 -0.00165 -3.12661 D12 -3.14065 -0.00002 0.00008 -0.00187 -0.00179 3.14074 D13 0.01486 -0.00008 0.00057 -0.00439 -0.00383 0.01103 D14 -1.63055 0.00003 -0.00097 0.00493 0.00396 -1.62659 D15 2.49706 0.00005 -0.00209 0.00632 0.00424 2.50129 D16 0.46922 0.00000 -0.00200 0.00539 0.00339 0.47261 D17 1.51301 0.00007 -0.00128 0.00763 0.00636 1.51936 D18 -0.64257 0.00009 -0.00239 0.00903 0.00663 -0.63594 D19 -2.67040 0.00004 -0.00230 0.00810 0.00579 -2.66462 D20 0.00256 0.00000 0.00104 -0.00174 -0.00070 0.00186 D21 3.13698 0.00001 -0.00008 0.00056 0.00047 3.13746 D22 -0.00100 0.00001 -0.00117 0.00209 0.00092 -0.00008 D23 -3.13530 0.00000 -0.00002 -0.00025 -0.00027 -3.13557 D24 -0.00108 -0.00001 0.00078 -0.00153 -0.00074 -0.00182 D25 3.12606 0.00004 0.00027 0.00112 0.00139 3.12744 D26 -0.00624 -0.00003 -0.00340 0.00634 0.00294 -0.00330 D27 -3.12100 -0.00006 0.00240 -0.00545 -0.00304 -3.12404 D28 0.01289 -0.00002 0.00146 -0.00366 -0.00219 0.01070 D29 3.13886 0.00000 0.00135 -0.00281 -0.00146 3.13741 D30 0.95052 0.00013 -0.01019 0.00172 -0.00847 0.94205 D31 3.05865 -0.00004 -0.00729 -0.00335 -0.01064 3.04801 D32 -1.10002 -0.00025 -0.00896 -0.00172 -0.01068 -1.11070 D33 3.08572 0.00016 -0.00869 0.00005 -0.00864 3.07708 D34 -1.08934 -0.00001 -0.00579 -0.00502 -0.01081 -1.10015 D35 1.03518 -0.00023 -0.00746 -0.00339 -0.01085 1.02433 D36 -1.11872 0.00018 -0.00877 0.00103 -0.00773 -1.12645 D37 0.98940 0.00001 -0.00587 -0.00403 -0.00990 0.97950 D38 3.11392 -0.00021 -0.00754 -0.00240 -0.00994 3.10398 D39 -1.09149 -0.00013 -0.00751 0.00045 -0.00706 -1.09854 D40 1.05847 -0.00030 -0.00547 -0.00575 -0.01122 1.04724 D41 3.11136 -0.00019 -0.00523 -0.00457 -0.00980 3.10156 D42 3.09093 0.00012 -0.00945 0.00446 -0.00500 3.08593 D43 -1.04230 -0.00005 -0.00741 -0.00175 -0.00916 -1.05147 D44 1.01059 0.00006 -0.00717 -0.00057 -0.00774 1.00285 D45 0.97179 -0.00005 -0.00905 0.00288 -0.00618 0.96562 D46 3.12175 -0.00021 -0.00701 -0.00333 -0.01034 3.11141 D47 -1.10854 -0.00010 -0.00677 -0.00215 -0.00892 -1.11746 D48 -0.00562 -0.00017 -0.01132 -0.00385 -0.01517 -0.02079 D49 -3.13692 -0.00024 -0.01356 -0.00164 -0.01521 3.13105 D50 2.07397 -0.00014 -0.01177 -0.00262 -0.01439 2.05958 D51 -1.05733 -0.00022 -0.01401 -0.00041 -0.01443 -1.07176 D52 -2.10462 -0.00002 -0.01157 -0.00303 -0.01461 -2.11923 D53 1.04726 -0.00009 -0.01382 -0.00083 -0.01465 1.03261 D54 1.03822 -0.00018 0.00234 -0.00830 -0.00596 1.03226 D55 3.13054 -0.00017 0.00260 -0.00849 -0.00589 3.12465 D56 -1.07049 -0.00012 0.00265 -0.00746 -0.00481 -1.07530 D57 -1.12463 0.00022 -0.00120 0.00060 -0.00060 -1.12523 D58 0.96769 0.00023 -0.00094 0.00041 -0.00053 0.96715 D59 3.04984 0.00028 -0.00089 0.00143 0.00054 3.05039 D60 3.11106 -0.00011 0.00009 -0.00436 -0.00427 3.10679 D61 -1.07981 -0.00010 0.00035 -0.00455 -0.00420 -1.08401 D62 1.00235 -0.00005 0.00040 -0.00353 -0.00313 0.99922 D63 2.34657 -0.00009 -0.00214 -0.00599 -0.00813 2.33844 D64 -0.82416 -0.00006 -0.00845 0.00680 -0.00166 -0.82582 D65 -1.75990 -0.00012 -0.00065 -0.01045 -0.01109 -1.77099 D66 1.35255 -0.00009 -0.00695 0.00234 -0.00461 1.34794 D67 0.29462 -0.00001 -0.00219 -0.00575 -0.00793 0.28669 D68 -2.87611 0.00002 -0.00849 0.00703 -0.00146 -2.87757 D69 -0.01347 0.00006 0.00116 -0.00074 0.00042 -0.01305 D70 -3.13823 0.00003 0.00128 -0.00164 -0.00037 -3.13860 D71 3.10689 0.00002 -0.00066 0.00172 0.00107 3.10796 D72 -0.01787 -0.00000 -0.00054 0.00082 0.00028 -0.01759 D73 2.86313 0.00003 -0.00199 0.00612 0.00413 2.86726 D74 -0.28130 0.00003 -0.00208 0.00627 0.00420 -0.27711 D75 -0.29619 0.00006 -0.00212 0.00707 0.00495 -0.29123 D76 2.84256 0.00006 -0.00220 0.00723 0.00502 2.84759 D77 3.12878 0.00000 -0.00021 0.00037 0.00016 3.12894 D78 -0.02806 -0.00001 -0.00043 -0.00030 -0.00073 -0.02879 D79 -0.01001 -0.00000 -0.00013 0.00021 0.00009 -0.00992 D80 3.11633 -0.00002 -0.00035 -0.00045 -0.00080 3.11553 D81 -3.13094 -0.00000 0.00021 -0.00015 0.00006 -3.13088 D82 0.00203 0.00001 0.00015 0.00038 0.00052 0.00255 D83 0.00788 0.00000 0.00012 0.00001 0.00013 0.00801 D84 3.14085 0.00001 0.00006 0.00053 0.00059 3.14144 D85 0.00581 -0.00000 0.00006 -0.00039 -0.00033 0.00548 D86 3.13876 -0.00001 -0.00007 -0.00045 -0.00052 3.13823 D87 -3.12076 0.00001 0.00028 0.00027 0.00055 -3.12021 D88 0.01219 0.00001 0.00015 0.00020 0.00035 0.01254 D89 3.13957 -0.00000 -0.00003 0.00016 0.00013 3.13970 D90 0.00067 0.00000 0.00001 0.00035 0.00036 0.00103 D91 0.00662 0.00000 0.00009 0.00022 0.00031 0.00693 D92 -3.13228 0.00001 0.00014 0.00041 0.00054 -3.13174 D93 3.14152 0.00000 0.00003 0.00005 0.00009 -3.14158 D94 0.00324 -0.00001 -0.00003 -0.00048 -0.00052 0.00272 D95 -0.00276 -0.00000 -0.00001 -0.00014 -0.00015 -0.00291 D96 -3.14105 -0.00001 -0.00007 -0.00067 -0.00075 3.14139 D97 -0.00159 -0.00000 -0.00006 -0.00004 -0.00010 -0.00169 D98 -3.13456 -0.00001 0.00000 -0.00056 -0.00056 -3.13511 D99 3.13669 0.00001 0.00001 0.00049 0.00050 3.13719 D100 0.00372 0.00000 0.00007 -0.00002 0.00004 0.00376 D101 -3.13251 -0.00002 -0.00067 0.00053 -0.00015 -3.13266 D102 0.01248 -0.00007 -0.00149 -0.00000 -0.00150 0.01098 D103 -0.00054 0.00005 0.00142 -0.00154 -0.00012 -0.00065 D104 -3.13873 -0.00001 0.00060 -0.00207 -0.00147 -3.14020 D105 -0.00593 -0.00008 -0.00021 -0.00166 -0.00187 -0.00780 D106 3.13358 0.00004 0.00074 -0.00023 0.00052 3.13410 D107 -3.13760 -0.00016 -0.00238 0.00047 -0.00191 -3.13951 D108 0.00191 -0.00003 -0.00142 0.00190 0.00048 0.00239 D109 3.14054 -0.00002 -0.00044 0.00056 0.00012 3.14066 D110 -0.00117 -0.00002 -0.00051 0.00041 -0.00010 -0.00127 D111 -0.00447 0.00003 0.00039 0.00109 0.00148 -0.00299 D112 3.13701 0.00003 0.00031 0.00094 0.00126 3.13827 D113 -3.14018 -0.00002 -0.00059 0.00034 -0.00025 -3.14043 D114 0.00096 0.00001 -0.00003 -0.00003 -0.00006 0.00089 D115 0.00153 -0.00002 -0.00052 0.00049 -0.00003 0.00150 D116 -3.14052 0.00001 0.00004 0.00012 0.00016 -3.14037 D117 -0.00018 0.00003 0.00056 -0.00019 0.00037 0.00019 D118 3.14149 0.00006 0.00086 -0.00009 0.00077 -3.14093 D119 -3.14131 0.00000 0.00001 0.00018 0.00018 -3.14112 D120 0.00036 0.00003 0.00030 0.00028 0.00058 0.00094 D121 3.13798 0.00011 0.00136 0.00035 0.00172 3.13970 D122 -0.00157 -0.00001 0.00042 -0.00104 -0.00062 -0.00219 D123 -0.00369 0.00009 0.00107 0.00026 0.00133 -0.00235 D124 3.13994 -0.00003 0.00013 -0.00114 -0.00101 3.13894 Item Value Threshold Converged? Maximum Force 0.000849 0.000450 NO RMS Force 0.000158 0.000300 YES Maximum Displacement 0.088164 0.001800 NO RMS Displacement 0.020737 0.001200 NO Predicted change in Energy=-3.257571D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.949704 8.038587 6.747498 2 9 0 -2.003262 10.793797 2.716575 3 9 0 2.439559 9.293375 -0.042851 4 8 0 1.101172 8.452270 4.495340 5 7 0 1.102389 11.285839 5.076914 6 7 0 2.094905 11.093742 5.987331 7 7 0 2.644966 12.762145 4.563893 8 7 0 -0.484028 7.377627 6.510241 9 7 0 3.747669 4.076379 11.953721 10 6 0 2.992291 11.998439 5.636771 11 6 0 1.452085 12.285497 4.242038 12 6 0 -0.109669 10.477961 5.101093 13 6 0 -0.048534 9.219141 4.178261 14 6 0 -1.352677 8.364013 4.398358 15 6 0 -1.414386 7.136761 3.465936 16 6 0 -1.461827 7.913524 5.835997 17 6 0 -2.159793 7.312116 8.097696 18 6 0 -0.850850 7.033628 7.799948 19 6 0 2.974448 4.576283 11.253384 20 6 0 0.135333 6.409795 8.699138 21 6 0 -0.083000 6.345503 10.085355 22 6 0 0.841039 5.744249 10.925508 23 6 0 2.017629 5.195074 10.391801 24 6 0 2.251438 5.259516 9.010248 25 6 0 1.318421 5.861781 8.178589 26 6 0 0.083776 9.639853 2.710432 27 6 0 1.211982 9.273583 1.969036 28 6 0 1.326834 9.667516 0.647231 29 6 0 0.364845 10.421453 -0.002096 30 6 0 -0.764161 10.794367 0.722445 31 6 0 -0.878387 10.402074 2.045331 32 1 0 3.921764 12.114583 6.173365 33 1 0 0.820854 12.634098 3.439960 34 1 0 0.916940 7.983909 5.332125 35 1 0 -2.208439 9.005197 4.182640 36 1 0 -2.703030 7.121060 9.009110 37 1 0 -0.974847 6.781090 10.518003 38 1 0 0.661271 5.704602 11.992349 39 1 0 3.157916 4.837148 8.595279 40 1 0 1.500476 5.903629 7.113173 41 1 0 1.989298 8.682418 2.430858 42 1 0 0.491698 10.708450 -1.037724 43 1 0 -1.552249 11.383474 0.271245 44 1 0 -0.951564 11.112257 4.827060 45 1 0 -0.241842 10.160386 6.133705 46 1 0 -0.554965 6.483599 3.623994 47 1 0 -2.323200 6.565060 3.663786 48 1 0 -1.429941 7.446161 2.419871 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.973457 0.000000 3 F 8.759423 5.440988 0.000000 4 O 4.653272 4.276009 4.805613 0.000000 5 N 5.454810 3.931714 5.654196 2.892636 0.000000 6 N 5.946419 5.251931 6.302635 3.192321 1.360459 7 N 7.640711 5.375221 5.770325 4.578539 2.195954 8 N 2.563731 5.326367 7.427010 2.779847 4.454803 9 N 9.362620 12.787563 13.147089 9.043220 10.308457 10 C 7.226440 5.910521 6.315140 4.177860 2.095941 11 C 6.609789 4.060989 5.318663 3.857580 1.348563 12 C 4.089864 3.061269 5.861908 2.436493 1.456824 13 C 4.051107 2.904656 4.900399 1.417904 2.530503 14 C 2.859171 3.025806 5.913468 2.457350 3.876191 15 C 3.733516 3.779183 5.640520 3.019647 5.113146 16 C 1.749358 4.280177 7.189273 2.942205 4.303943 17 C 1.724747 6.411167 9.557612 4.991074 5.963005 18 C 2.553973 6.427099 8.800156 4.091866 5.413996 19 C 8.208906 11.675281 12.253245 8.012716 9.309755 20 C 3.997413 7.719075 9.489303 4.772471 6.150733 21 C 4.714426 8.818936 10.845912 6.090074 7.134181 22 C 6.090113 10.048609 11.638576 6.981984 8.061239 23 C 6.785344 10.316121 11.218559 6.798344 8.135300 24 C 6.316260 9.398992 9.912922 5.648114 7.287524 25 C 5.000339 8.074153 8.979135 4.508232 6.251997 26 C 5.297542 2.384816 3.640100 2.373045 3.057300 27 C 6.455892 3.634234 2.356911 2.658767 3.704064 28 C 7.625971 4.079244 1.361746 4.041743 4.721381 29 C 7.888048 3.624602 2.361918 4.964553 5.204563 30 C 6.976546 2.347750 3.619733 4.816598 4.763083 31 C 5.655687 1.367245 4.074124 3.704447 3.727601 32 H 8.010021 6.985685 6.985520 4.917728 3.136542 33 H 6.802620 3.447554 5.090246 4.322047 2.139319 34 H 4.117912 4.823292 5.737895 0.976480 3.316967 35 H 2.839420 2.321752 6.288220 3.370020 4.118572 36 H 2.453078 7.319471 10.634998 6.051297 6.876683 37 H 4.438250 8.832991 11.379868 6.585983 7.362956 38 H 6.781967 10.910528 12.684149 7.996771 8.897642 39 H 7.139084 9.832526 9.746348 5.840274 7.628217 40 H 4.949330 7.451174 7.973765 3.675332 5.768276 41 H 6.591027 4.525493 2.587516 2.259164 3.816546 42 H 8.920824 4.508533 2.605066 6.006380 6.172125 43 H 7.421793 2.555538 4.516824 5.785808 5.491001 44 H 4.138610 2.379418 6.206777 3.376284 2.076362 45 H 3.494465 3.896226 6.789069 2.721321 2.047048 46 H 4.231907 4.636677 5.505249 2.716192 5.283872 47 H 3.474632 4.345317 6.623197 3.997420 6.001445 48 H 4.624825 3.409310 4.944717 3.424377 5.311846 6 7 8 9 10 6 N 0.000000 7 N 2.261043 0.000000 8 N 4.553443 6.524716 0.000000 9 N 9.358035 11.457227 7.644408 0.000000 10 C 1.321617 1.361966 5.848047 10.160388 0.000000 11 C 2.208969 1.324292 5.742862 11.494754 2.097598 12 C 2.454537 3.618576 3.426064 10.139912 3.495849 13 C 3.373603 4.467274 3.003158 10.065631 4.370168 14 C 4.675690 5.945764 2.487481 10.073770 5.798402 15 C 5.859203 7.023446 3.192394 10.394963 6.911385 16 C 4.773577 6.480211 1.303028 8.904442 6.046932 17 C 6.070979 8.079375 2.309219 7.761252 7.386592 18 C 5.333627 7.450415 1.384282 6.866260 6.640663 19 C 8.425092 10.576682 6.504306 1.156826 9.307796 20 C 5.756143 7.984414 2.472160 5.393154 6.983784 21 C 6.639491 8.893910 3.742665 4.828431 7.823234 22 C 7.387479 9.642363 4.890634 3.505355 8.468383 23 C 7.362039 9.571762 5.107674 2.585365 8.357395 24 C 6.572725 8.730085 4.268396 3.507500 7.572469 25 C 5.725203 7.901948 2.886173 4.831203 6.849909 26 C 4.110536 4.443391 4.458545 11.393628 4.752458 27 C 4.498803 4.577858 5.205156 11.538395 4.903736 28 C 5.580387 5.162794 6.549634 12.843596 5.753474 29 C 6.270432 5.614805 7.238508 13.951524 6.417724 30 C 5.998576 5.500093 6.726900 13.843032 6.301692 31 C 4.985803 4.932252 5.407238 12.632933 5.516246 32 H 2.100985 2.154054 6.477904 9.902300 1.079510 33 H 3.238056 2.146394 6.225740 12.421149 3.153598 34 H 3.389389 5.138852 1.928276 8.193129 4.529497 35 H 5.112504 6.149435 3.322696 10.961668 6.174268 36 H 6.923405 8.954488 3.351737 7.717016 8.221811 37 H 6.967735 9.183001 4.081533 5.628402 8.172230 38 H 8.195021 10.436758 5.845017 3.489764 9.243344 39 H 6.861220 8.906221 4.905626 3.493667 7.750115 40 H 5.343981 7.405938 2.544495 5.640889 6.446082 41 H 4.298155 4.650152 4.945826 10.723451 4.720156 42 H 7.215963 6.342896 8.307720 14.945345 7.243337 43 H 6.786702 6.159884 7.490861 14.763571 7.058321 44 H 3.259992 3.965655 4.123003 11.062354 4.122492 45 H 2.520509 4.191315 2.818543 9.316863 3.752998 46 H 5.818985 7.109367 3.022374 9.679449 6.859137 47 H 6.739990 7.993543 3.484985 10.572228 7.852943 48 H 6.201303 7.032879 4.198879 11.360342 7.115323 11 12 13 14 15 11 C 0.000000 12 C 2.538550 0.000000 13 C 3.414450 1.562045 0.000000 14 C 4.823812 2.551016 1.574952 0.000000 15 C 5.943776 3.942036 2.590225 1.542520 0.000000 16 C 5.490513 2.990778 2.539709 1.510516 2.494554 17 C 7.255776 4.817179 4.843153 3.929762 4.694633 18 C 6.748656 4.438085 4.305437 3.686810 4.371712 19 C 10.531312 9.065996 8.986207 8.947754 9.298509 20 C 7.491559 5.436537 5.325839 4.952762 5.506044 21 C 8.472565 6.474626 6.569074 6.166717 6.798190 22 C 9.371770 7.565427 7.641436 7.367444 7.916517 23 C 9.402847 7.773409 7.685715 7.571162 7.969723 24 C 8.528728 6.934587 6.657071 6.625487 6.906643 25 C 7.535146 5.728834 5.398431 5.261756 5.594900 26 C 3.349257 2.540690 1.532654 2.557393 3.013428 27 C 3.780980 3.606531 2.544118 3.647793 3.701962 28 C 4.448837 4.749447 3.815868 4.790600 4.675907 29 C 4.761241 5.125514 4.369419 5.152371 5.097265 30 C 4.418456 4.438585 3.864729 4.445819 4.618183 31 C 3.715361 3.151883 2.576311 3.148869 3.601066 32 H 3.139832 4.481155 5.303517 6.710972 7.783533 33 H 1.078566 2.876485 3.600397 4.886347 5.934450 34 H 4.469713 2.706954 1.946622 2.483457 3.104094 35 H 4.915621 2.723495 2.170479 1.090862 2.152960 36 H 8.164641 5.767747 5.897914 4.962602 5.691013 37 H 8.693459 6.615006 6.855252 6.332335 7.074698 38 H 10.198082 8.418356 8.597428 8.294405 8.891521 39 H 8.794229 7.396297 6.999516 7.099181 7.245987 40 H 6.998142 5.250290 4.691029 4.643726 4.829014 41 H 4.068310 3.841848 2.737563 3.891174 3.878854 42 H 5.593327 6.172507 5.451275 6.200733 6.055830 43 H 5.060323 5.121370 4.712778 5.117620 5.315979 44 H 2.737932 1.089134 2.195517 2.810253 4.227462 45 H 3.311176 1.088398 2.178777 2.733558 4.199305 46 H 6.170271 4.281943 2.836701 2.184477 1.090966 47 H 6.878266 4.719784 3.533119 2.172036 1.091755 48 H 5.919927 4.257215 2.853713 2.182392 1.090973 16 17 18 19 20 16 C 0.000000 17 C 2.442157 0.000000 18 C 2.237100 1.370964 0.000000 19 C 7.756662 6.618428 5.709437 0.000000 20 C 3.606896 2.538409 1.473183 4.236333 0.000000 21 C 4.734649 3.032853 2.507228 3.720541 1.404777 22 C 5.992668 4.411317 3.780755 2.454197 2.428516 23 C 6.344441 5.214944 4.280906 1.428542 2.807791 24 C 5.559493 4.950241 3.773127 2.453816 2.428545 25 C 4.174586 3.769349 2.494460 3.721464 1.403919 26 C 3.890791 6.282880 5.793885 10.343006 6.804450 27 C 4.894119 7.264757 6.578161 10.553200 7.392884 28 C 6.146251 8.556512 7.927233 11.879637 8.767305 29 C 6.611336 9.035951 8.592273 12.948431 9.584235 30 C 5.910534 8.274551 8.015093 12.788372 9.146650 31 C 4.571917 6.915270 6.668043 11.557353 7.825539 32 H 6.837088 7.984490 7.158192 9.139473 7.298027 33 H 5.765020 7.674781 7.291732 11.428734 8.177460 34 H 2.432565 4.191178 3.180922 7.134884 3.798095 35 H 2.117255 4.265742 4.337632 9.822068 5.712104 36 H 3.498175 1.078093 2.213660 6.614108 2.942496 37 H 4.841564 2.746629 2.732577 4.582456 2.163014 38 H 6.876595 5.070585 4.650704 2.677678 3.408686 39 H 6.198367 5.886517 4.639749 2.677169 3.408814 40 H 3.800802 4.043600 2.697645 4.590838 2.152930 41 H 4.908812 7.155819 6.293813 9.780994 6.920502 42 H 7.673064 10.100564 9.664947 13.958469 10.649503 43 H 6.558597 8.842987 8.723216 13.690735 9.930499 44 H 3.392671 5.157320 5.048111 9.971468 6.187688 45 H 2.573983 3.955811 3.594979 8.230301 4.559676 46 H 2.785685 4.824513 4.222401 8.619873 5.122407 47 H 2.697928 4.499372 4.415337 9.466906 5.605645 48 H 3.448095 5.726112 5.426855 10.279388 6.553880 21 22 23 24 25 21 C 0.000000 22 C 1.386078 0.000000 23 C 2.414547 1.403851 0.000000 24 C 2.790130 2.427429 1.402679 0.000000 25 C 2.415311 2.790568 2.414891 1.387408 0.000000 26 C 8.078988 9.123412 9.082912 7.973318 6.760098 27 C 8.724979 9.633908 9.392884 8.171406 7.085920 28 C 10.104533 11.012311 10.744142 9.498706 8.438308 29 C 10.889012 11.896029 11.750737 10.555907 9.414007 30 C 10.388477 11.497080 11.514638 10.412305 9.179414 31 C 9.040486 10.173951 10.254917 9.206072 7.940848 32 H 8.038910 8.523783 8.324695 7.604593 7.063700 33 H 9.193729 10.173684 10.251802 9.351959 8.280487 34 H 5.126154 6.025593 5.881279 4.767787 3.573090 35 H 6.814214 8.086987 8.422017 7.564815 6.187683 36 H 2.936724 4.257771 5.282601 5.292646 4.295069 37 H 1.082734 2.130386 3.389143 3.872652 3.402510 38 H 2.145069 1.082607 2.158953 3.408762 3.873153 39 H 3.872853 3.408917 2.157743 1.082726 2.146449 40 H 3.396545 3.872229 3.393951 2.139561 1.081668 41 H 8.267220 9.061480 8.691317 7.421142 6.437584 42 H 11.961959 12.957015 12.781229 11.565003 10.445769 43 H 11.129088 12.289915 12.388139 11.328772 10.062601 44 H 7.150245 8.319856 8.648440 7.874825 6.629712 45 H 5.494916 6.605776 6.920327 6.205601 5.009389 46 H 6.480047 7.470446 7.354030 6.195645 4.963927 47 H 6.804649 7.963588 8.123167 7.156564 5.842897 48 H 7.860365 8.966589 8.972447 7.859201 6.574693 26 27 28 29 30 26 C 0.000000 27 C 1.398810 0.000000 28 C 2.408891 1.384031 0.000000 29 C 2.836848 2.433230 1.384005 0.000000 30 C 2.450304 2.787815 2.376490 1.392364 0.000000 31 C 1.396100 2.376753 2.712427 2.395404 1.384547 32 H 5.731173 5.752441 6.577231 7.324935 7.308447 33 H 3.168754 3.689127 4.105601 4.117219 3.644417 34 H 3.210855 3.613955 4.995075 5.890699 5.654549 35 H 2.797219 4.083056 5.043405 5.112689 4.154518 36 H 7.333754 8.338064 9.625241 10.075032 9.269370 37 H 8.381610 9.169492 10.538564 11.212471 10.587906 38 H 10.098202 10.653999 12.035753 12.891984 12.447823 39 H 8.194372 8.208271 9.479282 10.625468 10.623213 40 H 5.945632 6.156457 7.483675 8.504554 8.359982 41 H 2.150781 1.080267 2.142569 3.403286 3.867885 42 H 3.918797 3.408557 2.149434 1.082121 2.163968 43 H 3.415615 3.869768 3.372684 2.162278 1.082457 44 H 2.778492 4.028642 4.974872 5.052810 4.121170 45 H 3.477899 4.499387 5.727570 6.171245 5.473252 46 H 3.347316 3.693913 4.747589 5.431507 5.200525 47 H 4.019548 4.765058 5.661058 5.961212 5.382298 48 H 2.681054 3.243837 3.959353 4.235510 3.812480 31 32 33 34 35 31 C 0.000000 32 H 6.558567 0.000000 33 H 3.132785 4.166178 0.000000 34 H 4.457996 5.176787 5.021333 0.000000 35 H 2.878956 7.156162 4.785093 3.483150 0.000000 36 H 7.911295 8.767247 8.592251 5.231530 5.204748 37 H 9.214499 8.443863 9.358469 5.649688 6.826802 38 H 11.107653 9.250905 11.008485 7.044089 8.951018 39 H 9.495365 7.707801 9.634916 5.056901 8.101961 40 H 7.181783 6.732148 7.697636 2.800038 5.653654 41 H 3.365927 5.433281 4.242561 3.170996 4.560036 42 H 3.387659 8.108167 4.885296 6.941104 6.119151 43 H 2.136497 8.082967 4.151678 6.577723 4.624479 44 H 2.871886 5.154271 2.716894 3.678717 2.536674 45 H 4.144683 4.599573 3.808521 2.592752 3.001436 46 H 4.236888 7.632062 6.305187 2.708347 3.066679 47 H 4.407897 8.723231 6.838742 3.910880 2.497328 48 H 3.030167 8.032660 5.746421 3.778656 2.478711 36 37 38 39 40 36 H 0.000000 37 H 2.319257 0.000000 38 H 4.714297 2.451409 0.000000 39 H 6.303824 4.955352 4.304160 0.000000 40 H 4.769296 4.300004 4.954819 2.465994 0.000000 41 H 8.229774 8.820608 10.102136 7.358795 5.466689 42 H 11.136181 12.292670 13.958870 11.592051 9.515306 43 H 9.789932 11.247729 13.211115 11.590064 9.282231 44 H 6.040433 7.151670 9.120600 8.394301 6.194241 45 H 4.854164 5.583817 7.415750 6.778980 4.702660 46 H 5.832668 6.913188 8.492081 6.419499 4.090914 47 H 5.387568 6.988921 8.888892 7.572842 5.191942 48 H 6.718967 8.138131 9.951811 8.123487 5.744026 41 42 43 44 45 41 H 0.000000 42 H 4.287035 0.000000 43 H 4.949968 2.519281 0.000000 44 H 4.504950 6.053244 4.603242 0.000000 45 H 4.568748 7.229650 6.130379 1.765526 0.000000 46 H 3.568144 6.377811 6.020322 4.798868 4.462674 47 H 4.959935 6.869900 5.943132 4.889948 4.833106 48 H 3.635884 5.127396 4.487092 4.411765 4.750912 46 47 48 46 H 0.000000 47 H 1.770558 0.000000 48 H 1.772574 1.766798 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): 0.2250580 0.0709460 0.0650356 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 3101.9896519416 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.02D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.36D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-74642.chk" B after Tr= 0.003704 0.002347 -0.003450 Rot= 1.000000 -0.000139 0.000046 -0.000059 Ang= -0.02 deg. ExpMin= 3.60D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41092203. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2936. Iteration 1 A*A^-1 deviation from orthogonality is 3.77D-15 for 3613 1040. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2936. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3131 1494. Error on total polarization charges = 0.02172 SCF Done: E(RB3LYP) = -1795.82636513 A.U. after 12 cycles NFock= 12 Conv=0.49D-08 -V/T= 2.0034 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000183202 -0.000297595 -0.000047116 2 9 0.000034038 0.000089209 0.000021409 3 9 -0.000103388 0.000044784 0.000052784 4 8 0.000107550 0.000311402 -0.000645798 5 7 -0.000535797 -0.000361435 -0.000278157 6 7 0.000044361 0.000560552 -0.000440758 7 7 -0.000170749 -0.000326277 0.000378099 8 7 -0.000200145 -0.000435292 0.000203770 9 7 0.000018953 -0.000052378 -0.000110514 10 6 0.000950627 0.000056503 0.000372392 11 6 -0.000315955 0.000038670 -0.000147366 12 6 0.000009570 0.000248336 0.000065476 13 6 0.000347948 -0.000302539 0.000202339 14 6 0.000057656 -0.000123669 0.000054604 15 6 -0.000062132 0.000034525 -0.000026766 16 6 -0.000271458 0.000419433 0.000037300 17 6 0.000054891 0.000088887 0.000229843 18 6 -0.000139361 0.000037504 0.000070207 19 6 -0.000120303 0.000142261 0.000161000 20 6 -0.000052056 0.000013606 -0.000003655 21 6 0.000002235 -0.000035271 0.000148305 22 6 -0.000178359 0.000082963 0.000049762 23 6 0.000125532 -0.000080873 -0.000164381 24 6 -0.000016538 0.000029074 -0.000104097 25 6 0.000168872 -0.000041189 -0.000029471 26 6 0.000181220 0.000075459 0.000061858 27 6 -0.000013024 0.000007931 0.000051970 28 6 0.000144249 -0.000062142 -0.000162861 29 6 -0.000068732 0.000044439 0.000067591 30 6 -0.000000787 0.000011551 0.000010220 31 6 0.000062017 0.000050307 -0.000119564 32 1 0.000065176 0.000020202 0.000050232 33 1 -0.000098008 -0.000123879 -0.000022195 34 1 -0.000185519 -0.000037938 0.000021045 35 1 0.000028774 -0.000168070 0.000014266 36 1 -0.000012967 0.000017183 0.000024196 37 1 0.000016028 -0.000037019 0.000042353 38 1 -0.000046419 0.000013627 0.000021405 39 1 0.000024726 -0.000012243 -0.000050961 40 1 0.000041945 -0.000034142 0.000011682 41 1 -0.000032922 -0.000006175 0.000026241 42 1 0.000009636 -0.000006616 -0.000008996 43 1 -0.000004723 -0.000002629 -0.000002906 44 1 0.000009958 -0.000022396 -0.000011285 45 1 -0.000101053 0.000075712 -0.000037249 46 1 0.000018610 0.000035600 0.000025011 47 1 0.000028661 0.000028169 -0.000005003 48 1 -0.000006038 -0.000008125 -0.000056261 ------------------------------------------------------------------- Cartesian Forces: Max 0.000950627 RMS 0.000178530 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000708676 RMS 0.000153553 Search for a local minimum. Step number 6 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -5.96D-06 DEPred=-3.26D-05 R= 1.83D-01 Trust test= 1.83D-01 RLast= 6.11D-02 DXMaxT set to 4.23D-01 ITU= 0 1 0 -1 1 0 Eigenvalues --- 0.00229 0.00259 0.00529 0.00664 0.00766 Eigenvalues --- 0.00945 0.01093 0.01244 0.01457 0.01559 Eigenvalues --- 0.01656 0.01688 0.01761 0.01865 0.01921 Eigenvalues --- 0.02034 0.02056 0.02095 0.02117 0.02123 Eigenvalues --- 0.02144 0.02157 0.02158 0.02162 0.02188 Eigenvalues --- 0.02195 0.02200 0.02203 0.02228 0.02236 Eigenvalues --- 0.02252 0.02269 0.02284 0.02337 0.02434 Eigenvalues --- 0.02466 0.02526 0.02812 0.04215 0.04372 Eigenvalues --- 0.04936 0.05327 0.05411 0.05429 0.05583 Eigenvalues --- 0.05929 0.06834 0.07830 0.09703 0.12824 Eigenvalues --- 0.15455 0.15833 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16041 0.16254 0.17192 Eigenvalues --- 0.18159 0.19048 0.20622 0.21914 0.21987 Eigenvalues --- 0.22362 0.22756 0.22971 0.23562 0.23581 Eigenvalues --- 0.23761 0.24108 0.24560 0.24926 0.24989 Eigenvalues --- 0.24999 0.25000 0.25000 0.25202 0.25477 Eigenvalues --- 0.26435 0.26878 0.28314 0.28902 0.29270 Eigenvalues --- 0.29505 0.31991 0.32724 0.34349 0.34587 Eigenvalues --- 0.34711 0.34748 0.34904 0.34955 0.35332 Eigenvalues --- 0.35577 0.35645 0.35664 0.35673 0.35721 Eigenvalues --- 0.35773 0.35933 0.36081 0.36201 0.36265 Eigenvalues --- 0.36754 0.37489 0.40751 0.41461 0.42165 Eigenvalues --- 0.42402 0.42733 0.43241 0.45155 0.45205 Eigenvalues --- 0.46242 0.46383 0.46428 0.46783 0.46974 Eigenvalues --- 0.47793 0.48057 0.48205 0.49213 0.50517 Eigenvalues --- 0.51105 0.51566 0.53140 0.53921 0.58607 Eigenvalues --- 0.62514 0.64230 1.29958 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 1 RFO step: Lambda=-2.95529592D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.64610 0.53564 -0.07398 -0.03631 -0.06672 RFO-DIIS coefs: -0.00473 Iteration 1 RMS(Cart)= 0.01240858 RMS(Int)= 0.00003007 Iteration 2 RMS(Cart)= 0.00005289 RMS(Int)= 0.00000088 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000088 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30581 -0.00002 -0.00005 -0.00014 -0.00019 3.30562 R2 3.25930 -0.00001 -0.00014 0.00015 0.00001 3.25931 R3 2.58372 0.00001 -0.00014 0.00019 0.00005 2.58377 R4 2.57333 -0.00012 0.00045 -0.00056 -0.00011 2.57321 R5 2.67945 -0.00035 0.00037 -0.00078 -0.00042 2.67903 R6 1.84528 0.00007 0.00041 -0.00045 -0.00005 1.84523 R7 2.57089 0.00033 -0.00002 0.00031 0.00029 2.57118 R8 2.54841 -0.00023 -0.00022 0.00005 -0.00017 2.54824 R9 2.75300 -0.00012 0.00044 -0.00068 -0.00024 2.75276 R10 2.49749 0.00007 -0.00003 0.00012 0.00009 2.49758 R11 2.57374 -0.00003 0.00011 -0.00021 -0.00010 2.57364 R12 2.50255 0.00040 0.00021 0.00007 0.00027 2.50282 R13 2.46237 0.00023 0.00016 -0.00003 0.00013 2.46250 R14 2.61591 0.00016 0.00015 -0.00007 0.00008 2.61600 R15 2.18608 -0.00003 0.00013 -0.00020 -0.00007 2.18601 R16 2.03998 0.00008 -0.00003 0.00015 0.00012 2.04010 R17 2.03819 0.00003 -0.00008 0.00016 0.00008 2.03827 R18 2.95184 0.00009 0.00016 -0.00010 0.00006 2.95190 R19 2.05816 -0.00002 -0.00009 0.00010 0.00001 2.05818 R20 2.05677 -0.00005 -0.00019 0.00021 0.00002 2.05679 R21 2.97623 0.00055 0.00099 -0.00063 0.00036 2.97658 R22 2.89630 0.00009 -0.00011 0.00022 0.00011 2.89641 R23 2.91494 -0.00003 0.00003 -0.00010 -0.00007 2.91487 R24 2.85446 0.00055 0.00054 -0.00003 0.00052 2.85498 R25 2.06143 -0.00012 -0.00024 0.00022 -0.00002 2.06141 R26 2.06163 -0.00000 0.00001 -0.00001 -0.00000 2.06162 R27 2.06312 -0.00004 -0.00006 0.00005 -0.00002 2.06310 R28 2.06164 0.00005 0.00000 0.00007 0.00007 2.06171 R29 2.59075 -0.00013 -0.00012 0.00008 -0.00005 2.59070 R30 2.03730 0.00002 0.00001 0.00001 0.00002 2.03732 R31 2.78391 -0.00002 0.00002 -0.00005 -0.00004 2.78387 R32 2.69955 -0.00008 -0.00022 0.00025 0.00003 2.69958 R33 2.65464 0.00011 0.00017 -0.00014 0.00003 2.65467 R34 2.65302 0.00016 0.00022 -0.00018 0.00004 2.65306 R35 2.61931 -0.00017 -0.00002 -0.00012 -0.00014 2.61917 R36 2.04607 -0.00001 -0.00006 0.00007 0.00001 2.04608 R37 2.65289 0.00016 0.00016 -0.00009 0.00006 2.65296 R38 2.04583 0.00003 -0.00003 0.00007 0.00004 2.04587 R39 2.65068 0.00007 0.00014 -0.00015 -0.00001 2.65067 R40 2.62182 -0.00013 -0.00005 -0.00004 -0.00008 2.62174 R41 2.04606 0.00004 -0.00001 0.00007 0.00005 2.04611 R42 2.04406 -0.00001 -0.00002 0.00002 -0.00000 2.04405 R43 2.64337 -0.00002 -0.00001 0.00000 -0.00001 2.64336 R44 2.63825 0.00007 0.00002 0.00004 0.00007 2.63831 R45 2.61544 0.00009 -0.00006 0.00014 0.00008 2.61552 R46 2.04141 -0.00001 0.00004 -0.00007 -0.00003 2.04137 R47 2.61539 0.00002 0.00000 -0.00003 -0.00003 2.61536 R48 2.63119 -0.00005 -0.00008 0.00010 0.00003 2.63121 R49 2.04491 0.00001 0.00002 -0.00003 -0.00001 2.04490 R50 2.61641 -0.00004 0.00004 -0.00010 -0.00006 2.61635 R51 2.04555 0.00000 -0.00003 0.00005 0.00002 2.04556 A1 1.55905 0.00033 0.00027 0.00019 0.00046 1.55951 A2 1.87346 -0.00028 -0.00049 -0.00036 -0.00085 1.87261 A3 1.90687 -0.00029 0.00023 -0.00087 -0.00064 1.90623 A4 2.11480 0.00047 -0.00003 0.00102 0.00099 2.11578 A5 2.26151 -0.00018 -0.00020 -0.00015 -0.00035 2.26116 A6 1.79384 0.00062 -0.00028 0.00156 0.00127 1.79512 A7 1.79193 0.00049 -0.00030 0.00136 0.00106 1.79299 A8 1.96649 0.00017 0.00022 0.00003 0.00025 1.96674 A9 2.00384 -0.00071 0.00031 -0.00179 -0.00148 2.00236 A10 2.12520 0.00036 -0.00017 0.00091 0.00074 2.12594 A11 2.15413 0.00035 -0.00015 0.00088 0.00073 2.15486 A12 1.92828 -0.00011 0.00004 -0.00026 -0.00022 1.92807 A13 2.15102 -0.00009 -0.00011 -0.00004 -0.00015 2.15087 A14 2.20381 0.00020 0.00006 0.00031 0.00037 2.20418 A15 1.98726 -0.00021 0.00002 -0.00034 -0.00032 1.98694 A16 1.89229 -0.00000 -0.00010 -0.00059 -0.00069 1.89160 A17 1.85312 0.00016 0.00005 0.00088 0.00093 1.85405 A18 1.92937 0.00001 0.00027 -0.00081 -0.00054 1.92883 A19 1.90722 0.00011 -0.00003 0.00073 0.00071 1.90793 A20 1.89101 -0.00006 -0.00024 0.00022 -0.00001 1.89100 A21 1.91291 0.00026 0.00013 0.00059 0.00072 1.91363 A22 1.92465 0.00005 0.00098 -0.00052 0.00046 1.92511 A23 1.86777 -0.00023 -0.00091 0.00033 -0.00058 1.86719 A24 1.89926 -0.00004 0.00020 0.00013 0.00033 1.89959 A25 1.92619 -0.00026 -0.00056 -0.00024 -0.00080 1.92539 A26 1.93303 0.00022 0.00015 -0.00028 -0.00013 1.93290 A27 1.96128 -0.00032 0.00015 -0.00041 -0.00025 1.96102 A28 1.93346 0.00064 0.00170 0.00012 0.00182 1.93528 A29 1.87845 -0.00008 -0.00036 -0.00031 -0.00067 1.87777 A30 1.91255 -0.00011 0.00030 -0.00020 0.00009 1.91265 A31 1.89307 0.00012 -0.00071 0.00019 -0.00052 1.89255 A32 1.88264 -0.00026 -0.00121 0.00066 -0.00055 1.88210 A33 1.93611 -0.00007 0.00024 -0.00054 -0.00029 1.93582 A34 1.91812 -0.00000 -0.00025 0.00035 0.00010 1.91822 A35 1.93321 0.00005 0.00001 0.00011 0.00011 1.93332 A36 1.89230 0.00003 -0.00002 0.00008 0.00006 1.89235 A37 1.89646 0.00001 0.00015 -0.00021 -0.00006 1.89640 A38 1.88641 -0.00001 -0.00014 0.00023 0.00009 1.88650 A39 1.98016 -0.00039 -0.00037 -0.00009 -0.00046 1.97970 A40 2.13655 -0.00019 -0.00038 0.00041 0.00003 2.13657 A41 2.16628 0.00057 0.00071 -0.00036 0.00035 2.16663 A42 1.93137 -0.00018 -0.00006 -0.00027 -0.00034 1.93103 A43 2.10096 0.00008 -0.00000 0.00008 0.00008 2.10105 A44 2.25067 0.00010 0.00006 0.00015 0.00021 2.25089 A45 1.98763 0.00007 -0.00007 0.00017 0.00010 1.98773 A46 2.09037 -0.00002 0.00013 -0.00018 -0.00005 2.09032 A47 2.20507 -0.00004 -0.00007 0.00002 -0.00004 2.20503 A48 2.11489 -0.00005 -0.00013 0.00009 -0.00005 2.11484 A49 2.09798 -0.00001 0.00001 0.00001 0.00002 2.09801 A50 2.07030 0.00006 0.00012 -0.00010 0.00003 2.07033 A51 2.11107 -0.00003 -0.00006 0.00005 -0.00001 2.11106 A52 2.09893 0.00007 0.00012 0.00002 0.00013 2.09906 A53 2.07308 -0.00004 -0.00005 -0.00007 -0.00012 2.07296 A54 2.09208 -0.00005 -0.00018 0.00019 0.00001 2.09208 A55 2.09728 -0.00002 -0.00016 0.00014 -0.00002 2.09726 A56 2.09379 0.00007 0.00034 -0.00033 0.00001 2.09381 A57 2.09615 -0.00009 -0.00015 0.00008 -0.00007 2.09608 A58 2.09704 -0.00000 -0.00021 0.00029 0.00008 2.09713 A59 2.08999 0.00010 0.00036 -0.00037 -0.00001 2.08998 A60 2.09238 -0.00006 -0.00027 0.00030 0.00003 2.09241 A61 2.09338 0.00006 0.00033 -0.00033 -0.00000 2.09338 A62 2.09742 -0.00001 -0.00006 0.00004 -0.00003 2.09739 A63 2.11052 -0.00003 0.00003 -0.00007 -0.00004 2.11047 A64 2.08512 0.00007 0.00019 -0.00007 0.00011 2.08523 A65 2.08752 -0.00004 -0.00022 0.00015 -0.00007 2.08745 A66 2.10059 -0.00004 -0.00029 0.00040 0.00011 2.10070 A67 2.14912 0.00009 0.00038 -0.00048 -0.00010 2.14902 A68 2.03344 -0.00005 -0.00010 0.00008 -0.00002 2.03342 A69 2.09277 0.00001 0.00004 -0.00009 -0.00005 2.09272 A70 2.09101 -0.00005 0.00009 -0.00022 -0.00013 2.09088 A71 2.09941 0.00003 -0.00013 0.00031 0.00018 2.09958 A72 2.06415 0.00003 -0.00014 0.00019 0.00005 2.06421 A73 2.07132 -0.00000 0.00008 -0.00016 -0.00008 2.07124 A74 2.14771 -0.00003 0.00006 -0.00003 0.00003 2.14774 A75 2.05485 0.00003 -0.00007 0.00009 0.00002 2.05486 A76 2.10831 -0.00003 0.00021 -0.00029 -0.00007 2.10824 A77 2.12003 0.00000 -0.00014 0.00019 0.00006 2.12008 A78 2.08083 -0.00001 0.00003 -0.00008 -0.00005 2.08078 A79 2.11671 0.00000 -0.00017 0.00025 0.00007 2.11679 A80 2.08564 0.00001 0.00014 -0.00017 -0.00003 2.08562 A81 2.08236 -0.00001 0.00008 -0.00017 -0.00009 2.08227 A82 2.04405 -0.00004 -0.00012 0.00014 0.00003 2.04407 A83 2.15678 0.00005 0.00004 0.00002 0.00006 2.15684 A84 3.13878 0.00023 0.00197 0.00251 0.00448 3.14326 A85 3.14095 0.00009 -0.00033 0.00356 0.00324 3.14419 D1 -0.00342 0.00014 0.00026 0.00460 0.00486 0.00143 D2 3.11771 0.00004 -0.00195 0.00264 0.00069 3.11840 D3 0.00914 -0.00011 0.00016 -0.00421 -0.00406 0.00509 D4 -3.11389 -0.00005 0.00001 -0.00202 -0.00201 -3.11590 D5 1.31547 0.00020 0.00296 -0.00145 0.00151 1.31698 D6 -0.77500 0.00006 0.00202 -0.00166 0.00036 -0.77464 D7 -2.87879 -0.00010 0.00184 -0.00122 0.00061 -2.87817 D8 -0.00290 -0.00003 -0.00001 -0.00079 -0.00080 -0.00370 D9 -3.14093 -0.00002 -0.00028 0.00040 0.00012 -3.14081 D10 0.00310 -0.00000 -0.00018 0.00044 0.00026 0.00336 D11 -3.12661 -0.00002 0.00061 -0.00097 -0.00035 -3.12696 D12 3.14074 -0.00002 0.00011 -0.00087 -0.00076 3.13998 D13 0.01103 -0.00003 0.00091 -0.00228 -0.00137 0.00966 D14 -1.62659 -0.00009 -0.00015 -0.00001 -0.00015 -1.62675 D15 2.50129 0.00004 -0.00043 0.00172 0.00129 2.50258 D16 0.47261 0.00003 -0.00013 0.00130 0.00117 0.47378 D17 1.51936 -0.00008 -0.00047 0.00145 0.00097 1.52034 D18 -0.63594 0.00006 -0.00076 0.00317 0.00242 -0.63352 D19 -2.66462 0.00005 -0.00046 0.00275 0.00229 -2.66232 D20 0.00186 0.00005 0.00020 0.00090 0.00111 0.00297 D21 3.13746 -0.00001 -0.00006 -0.00012 -0.00017 3.13728 D22 -0.00008 -0.00005 -0.00031 -0.00065 -0.00096 -0.00105 D23 -3.13557 0.00002 -0.00004 0.00039 0.00034 -3.13522 D24 -0.00182 0.00003 0.00028 0.00010 0.00038 -0.00144 D25 3.12744 0.00004 -0.00054 0.00156 0.00101 3.12846 D26 -0.00330 -0.00013 -0.00060 -0.00367 -0.00426 -0.00757 D27 -3.12404 -0.00002 0.00167 -0.00168 -0.00001 -3.12405 D28 0.01070 0.00005 0.00073 0.00032 0.00105 0.01175 D29 3.13741 0.00005 0.00031 0.00136 0.00167 3.13907 D30 0.94205 -0.00001 0.00121 0.00682 0.00804 0.95009 D31 3.04801 0.00018 0.00262 0.00662 0.00924 3.05725 D32 -1.11070 0.00026 0.00258 0.00621 0.00879 -1.10191 D33 3.07708 -0.00015 0.00130 0.00519 0.00649 3.08356 D34 -1.10015 0.00003 0.00270 0.00499 0.00769 -1.09246 D35 1.02433 0.00012 0.00266 0.00458 0.00724 1.03156 D36 -1.12645 -0.00015 0.00116 0.00542 0.00658 -1.11988 D37 0.97950 0.00004 0.00256 0.00522 0.00778 0.98728 D38 3.10398 0.00012 0.00252 0.00481 0.00733 3.11131 D39 -1.09854 0.00016 0.00441 0.00065 0.00507 -1.09348 D40 1.04724 0.00025 0.00616 0.00019 0.00635 1.05359 D41 3.10156 0.00025 0.00543 0.00087 0.00630 3.10786 D42 3.08593 -0.00016 0.00353 0.00017 0.00369 3.08962 D43 -1.05147 -0.00006 0.00527 -0.00029 0.00497 -1.04649 D44 1.00285 -0.00007 0.00454 0.00039 0.00493 1.00778 D45 0.96562 0.00005 0.00399 0.00056 0.00455 0.97017 D46 3.11141 0.00014 0.00573 0.00010 0.00584 3.11724 D47 -1.11746 0.00014 0.00501 0.00078 0.00579 -1.11167 D48 -0.02079 0.00008 0.00737 -0.00200 0.00538 -0.01541 D49 3.13105 0.00012 0.00807 -0.00243 0.00564 3.13670 D50 2.05958 0.00011 0.00668 -0.00123 0.00545 2.06504 D51 -1.07176 0.00015 0.00738 -0.00166 0.00572 -1.06604 D52 -2.11923 0.00004 0.00666 -0.00141 0.00525 -2.11397 D53 1.03261 0.00007 0.00736 -0.00184 0.00552 1.03813 D54 1.03226 0.00024 0.00204 -0.00125 0.00080 1.03306 D55 3.12465 0.00023 0.00201 -0.00127 0.00074 3.12540 D56 -1.07530 0.00025 0.00168 -0.00069 0.00099 -1.07431 D57 -1.12523 -0.00027 -0.00047 -0.00098 -0.00144 -1.12668 D58 0.96715 -0.00028 -0.00050 -0.00099 -0.00149 0.96566 D59 3.05039 -0.00027 -0.00083 -0.00042 -0.00125 3.04914 D60 3.10679 0.00003 0.00123 -0.00176 -0.00054 3.10625 D61 -1.08401 0.00002 0.00119 -0.00178 -0.00059 -1.08460 D62 0.99922 0.00003 0.00087 -0.00121 -0.00034 0.99888 D63 2.33844 0.00008 0.00175 -0.00430 -0.00254 2.33590 D64 -0.82582 -0.00005 -0.00071 -0.00646 -0.00717 -0.83299 D65 -1.77099 0.00003 0.00334 -0.00487 -0.00154 -1.77252 D66 1.34794 -0.00009 0.00088 -0.00704 -0.00616 1.34177 D67 0.28669 -0.00003 0.00196 -0.00438 -0.00242 0.28427 D68 -2.87757 -0.00016 -0.00050 -0.00655 -0.00705 -2.88462 D69 -0.01305 0.00006 -0.00052 0.00316 0.00264 -0.01041 D70 -3.13860 0.00006 -0.00007 0.00204 0.00197 -3.13662 D71 3.10796 -0.00001 -0.00035 0.00072 0.00037 3.10832 D72 -0.01759 -0.00001 0.00010 -0.00039 -0.00030 -0.01789 D73 2.86726 0.00005 -0.00052 0.00313 0.00260 2.86986 D74 -0.27711 0.00005 -0.00057 0.00323 0.00267 -0.27444 D75 -0.29123 0.00005 -0.00100 0.00430 0.00330 -0.28793 D76 2.84759 0.00005 -0.00104 0.00441 0.00337 2.85095 D77 3.12894 0.00000 0.00003 0.00009 0.00012 3.12906 D78 -0.02879 0.00001 0.00027 -0.00004 0.00023 -0.02855 D79 -0.00992 0.00000 0.00007 -0.00002 0.00006 -0.00987 D80 3.11553 0.00001 0.00031 -0.00014 0.00017 3.11571 D81 -3.13088 -0.00001 -0.00006 -0.00011 -0.00017 -3.13105 D82 0.00255 -0.00001 -0.00022 0.00009 -0.00013 0.00243 D83 0.00801 -0.00000 -0.00010 -0.00000 -0.00011 0.00790 D84 3.14144 -0.00001 -0.00026 0.00019 -0.00006 3.14138 D85 0.00548 0.00000 0.00003 0.00003 0.00006 0.00554 D86 3.13823 0.00001 0.00010 -0.00004 0.00006 3.13829 D87 -3.12021 -0.00001 -0.00021 0.00015 -0.00006 -3.12027 D88 0.01254 -0.00000 -0.00014 0.00008 -0.00006 0.01249 D89 3.13970 -0.00000 -0.00007 0.00003 -0.00004 3.13966 D90 0.00103 -0.00001 -0.00011 -0.00001 -0.00012 0.00091 D91 0.00693 -0.00000 -0.00014 0.00010 -0.00004 0.00689 D92 -3.13174 -0.00001 -0.00018 0.00005 -0.00013 -3.13186 D93 -3.14158 -0.00000 0.00005 -0.00005 -0.00001 -3.14159 D94 0.00272 0.00000 0.00019 -0.00021 -0.00002 0.00270 D95 -0.00291 0.00000 0.00008 -0.00001 0.00007 -0.00284 D96 3.14139 0.00001 0.00023 -0.00017 0.00006 3.14145 D97 -0.00169 0.00000 0.00003 0.00001 0.00004 -0.00165 D98 -3.13511 0.00000 0.00018 -0.00018 -0.00000 -3.13511 D99 3.13719 -0.00000 -0.00012 0.00018 0.00005 3.13724 D100 0.00376 -0.00000 0.00003 -0.00002 0.00001 0.00378 D101 -3.13266 0.00001 0.00029 -0.00032 -0.00003 -3.13269 D102 0.01098 0.00002 0.00088 -0.00087 0.00001 0.01100 D103 -0.00065 -0.00003 -0.00036 0.00008 -0.00028 -0.00093 D104 -3.14020 -0.00001 0.00023 -0.00047 -0.00023 -3.14043 D105 -0.00780 0.00004 0.00073 -0.00059 0.00014 -0.00766 D106 3.13410 -0.00002 -0.00040 0.00035 -0.00006 3.13404 D107 -3.13951 0.00008 0.00140 -0.00101 0.00039 -3.13912 D108 0.00239 0.00002 0.00027 -0.00007 0.00019 0.00259 D109 3.14066 0.00001 0.00011 -0.00004 0.00007 3.14073 D110 -0.00127 0.00002 0.00014 0.00012 0.00026 -0.00101 D111 -0.00299 -0.00001 -0.00048 0.00051 0.00003 -0.00296 D112 3.13827 0.00000 -0.00046 0.00067 0.00022 3.13849 D113 -3.14043 0.00001 0.00023 -0.00017 0.00006 -3.14037 D114 0.00089 0.00000 -0.00003 0.00016 0.00013 0.00102 D115 0.00150 -0.00000 0.00020 -0.00033 -0.00013 0.00137 D116 -3.14037 -0.00001 -0.00005 -0.00001 -0.00006 -3.14042 D117 0.00019 -0.00001 -0.00030 0.00034 0.00004 0.00023 D118 -3.14093 -0.00002 -0.00053 0.00057 0.00004 -3.14088 D119 -3.14112 -0.00000 -0.00004 0.00001 -0.00004 -3.14116 D120 0.00094 -0.00001 -0.00027 0.00024 -0.00003 0.00091 D121 3.13970 -0.00005 -0.00104 0.00077 -0.00027 3.13943 D122 -0.00219 0.00000 0.00007 -0.00014 -0.00007 -0.00227 D123 -0.00235 -0.00005 -0.00082 0.00054 -0.00028 -0.00263 D124 3.13894 0.00001 0.00029 -0.00037 -0.00008 3.13885 Item Value Threshold Converged? Maximum Force 0.000709 0.000450 NO RMS Force 0.000154 0.000300 YES Maximum Displacement 0.066001 0.001800 NO RMS Displacement 0.012411 0.001200 NO Predicted change in Energy=-1.472870D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.945669 8.038612 6.746263 2 9 0 -1.995914 10.803439 2.728454 3 9 0 2.430480 9.294141 -0.052297 4 8 0 1.109948 8.451879 4.490286 5 7 0 1.103506 11.290623 5.068071 6 7 0 2.106569 11.105323 5.968510 7 7 0 2.630495 12.778503 4.542526 8 7 0 -0.481716 7.371338 6.513255 9 7 0 3.735673 4.061398 11.961459 10 6 0 2.994880 12.016164 5.610640 11 6 0 1.437868 12.293822 4.231310 12 6 0 -0.102854 10.474878 5.102960 13 6 0 -0.041769 9.217392 4.178252 14 6 0 -1.344364 8.359794 4.399250 15 6 0 -1.402876 7.131133 3.468538 16 6 0 -1.456351 7.911395 5.837611 17 6 0 -2.158878 7.314798 8.099714 18 6 0 -0.850887 7.030672 7.803222 19 6 0 2.963172 4.566346 11.264013 20 6 0 0.132371 6.404902 8.704235 21 6 0 -0.088852 6.340844 10.090019 22 6 0 0.832416 5.737933 10.931903 23 6 0 2.009179 5.186824 10.400488 24 6 0 2.245813 5.250943 9.019406 25 6 0 1.315525 5.854834 8.185947 26 6 0 0.086614 9.641513 2.710993 27 6 0 1.210688 9.273256 1.964337 28 6 0 1.321849 9.670344 0.643114 29 6 0 0.360197 10.429629 -0.000424 30 6 0 -0.764661 10.804711 0.729454 31 6 0 -0.875229 10.409188 2.051654 32 1 0 3.928660 12.138497 6.138439 33 1 0 0.796501 12.638467 3.435533 34 1 0 0.927841 7.981065 5.326130 35 1 0 -2.200885 8.999054 4.180899 36 1 0 -2.703575 7.127572 9.011065 37 1 0 -0.980823 6.777796 10.521045 38 1 0 0.650403 5.698441 11.998392 39 1 0 3.152406 4.827037 8.606188 40 1 0 1.499840 5.896378 7.120910 41 1 0 1.987562 8.678109 2.421725 42 1 0 0.484194 10.718942 -1.035748 43 1 0 -1.552334 11.397951 0.282947 44 1 0 -0.950784 11.104134 4.835980 45 1 0 -0.224758 10.156165 6.136494 46 1 0 -0.542367 6.479921 3.628696 47 1 0 -2.310832 6.558010 3.666164 48 1 0 -1.417633 7.438899 2.421940 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.968812 0.000000 3 F 8.757840 5.440912 0.000000 4 O 4.659212 4.275543 4.805026 0.000000 5 N 5.457813 3.913766 5.653758 2.896954 0.000000 6 N 5.961101 5.236360 6.295667 3.196742 1.360611 7 N 7.643078 5.347467 5.770025 4.586335 2.195833 8 N 2.563321 5.328868 7.435356 2.791660 4.467917 9 N 9.362523 12.788846 13.168730 9.054787 10.329995 10 C 7.238832 5.889459 6.308472 4.184768 2.097161 11 C 6.606603 4.033692 5.322843 3.864599 1.348471 12 C 4.088696 3.054490 5.864180 2.436962 1.456696 13 C 4.051771 2.904504 4.900556 1.417684 2.530162 14 C 2.859337 3.031086 5.910898 2.457725 3.876744 15 C 3.734597 3.792790 5.636444 3.017056 5.112907 16 C 1.749258 4.280410 7.190998 2.948440 4.308624 17 C 1.724753 6.406841 9.562180 5.000615 5.970025 18 C 2.553668 6.426363 8.809078 4.103687 5.426591 19 C 8.208599 11.676885 12.275776 8.025907 9.330807 20 C 3.997123 7.719241 9.502940 4.785722 6.167257 21 C 4.714289 8.817272 10.859815 6.103327 7.151363 22 C 6.089879 10.047655 11.655602 6.995495 8.080246 23 C 6.785025 10.317327 11.238694 6.811731 8.155444 24 C 6.315835 9.402051 9.933648 5.661194 7.307233 25 C 4.999935 8.077039 8.996701 4.521594 6.270080 26 C 5.295983 2.384806 3.640075 2.372410 3.051139 27 C 6.454957 3.634231 2.356935 2.658050 3.703299 28 C 7.623824 4.079228 1.361686 4.041076 4.717333 29 C 7.884384 3.624607 2.361799 4.963880 5.194561 30 C 6.972094 2.347762 3.619652 4.815998 4.748659 31 C 5.652054 1.367270 4.074022 3.703906 3.713636 32 H 8.027136 6.964980 6.975680 4.924702 3.137845 33 H 6.791424 3.415387 5.100918 4.328772 2.139186 34 H 4.126036 4.823076 5.736687 0.976455 3.324249 35 H 2.838705 2.325385 6.281446 3.369976 4.117932 36 H 2.453146 7.313274 10.639411 6.060873 6.882736 37 H 4.438384 8.829535 11.391425 6.598783 7.378683 38 H 6.781813 10.908517 12.701056 8.010259 8.916678 39 H 7.138631 9.837192 9.769624 5.852501 7.648151 40 H 4.948947 7.456085 7.991607 3.688195 5.785249 41 H 6.591461 4.525395 2.587751 2.258392 3.822294 42 H 8.916716 4.508580 2.604854 6.005680 6.161735 43 H 7.416266 2.555526 4.516771 5.785222 5.473795 44 H 4.126279 2.371578 6.213234 3.376474 2.075753 45 H 3.501315 3.894958 6.789294 2.719564 2.047635 46 H 4.233746 4.649306 5.505213 2.713136 5.284275 47 H 3.475948 4.359145 6.617658 3.995955 6.001723 48 H 4.625400 3.427607 4.936774 3.419481 5.309796 6 7 8 9 10 6 N 0.000000 7 N 2.259969 0.000000 8 N 4.575873 6.542711 0.000000 9 N 9.390756 11.499996 7.643625 0.000000 10 C 1.321665 1.361913 5.871613 10.205879 0.000000 11 C 2.208519 1.324437 5.755252 11.524232 2.098555 12 C 2.455237 3.618284 3.429931 10.144260 3.497036 13 C 3.374117 4.467125 3.008938 10.071328 4.371052 14 C 4.680752 5.945168 2.488016 10.073231 5.802201 15 C 5.861762 7.022416 3.190068 10.390268 6.913204 16 C 4.786722 6.486008 1.303100 8.903993 6.059216 17 C 6.091318 8.089732 2.309312 7.761664 7.406723 18 C 5.358684 7.469252 1.384326 6.866153 6.667268 19 C 8.457798 10.617372 6.504225 1.156789 9.352081 20 C 5.785811 8.011445 2.472144 5.393079 7.017874 21 C 6.671355 8.922611 3.742927 4.829612 7.860248 22 C 7.420755 9.676097 4.890747 3.507087 8.509304 23 C 7.394629 9.609128 5.107567 2.585343 8.399650 24 C 6.603115 8.766676 4.268054 3.505763 7.612424 25 C 5.754165 7.933528 2.885786 4.829909 6.885813 26 C 4.102971 4.434699 4.464738 11.402826 4.743936 27 C 4.493604 4.577081 5.212886 11.553418 4.899226 28 C 5.570888 5.155446 6.557196 12.860472 5.742667 29 C 6.255761 5.595521 7.244997 13.965488 6.398647 30 C 5.981809 5.473798 6.732047 13.852191 6.279152 31 C 4.971668 4.910010 5.411956 12.639584 5.497863 32 H 2.101509 2.154478 6.505206 9.959133 1.079574 33 H 3.237712 2.146760 6.232885 12.445732 3.154556 34 H 3.400448 5.150581 1.941103 8.202152 4.542645 35 H 5.117234 6.144692 3.323385 10.961765 6.176009 36 H 6.943855 8.963993 3.351885 7.718171 8.242184 37 H 6.998933 9.208301 4.082130 5.630182 8.207240 38 H 8.228868 10.470816 5.845255 3.492873 9.285126 39 H 6.889702 8.944918 4.905169 3.490594 7.789844 40 H 5.369288 7.435731 2.543878 5.638885 6.478258 41 H 4.299443 4.660943 4.954352 10.741342 4.725090 42 H 7.200071 6.321831 8.314257 14.960695 7.222244 43 H 6.767484 6.127480 7.495104 14.770771 7.031619 44 H 3.260373 3.964239 4.119107 11.060536 4.123125 45 H 2.522738 4.191642 2.821920 9.314580 3.755288 46 H 5.821163 7.111560 3.019765 9.673977 6.862231 47 H 6.744797 7.992451 3.480387 10.564337 7.856400 48 H 6.200066 7.028200 4.197542 11.356342 7.112625 11 12 13 14 15 11 C 0.000000 12 C 2.538140 0.000000 13 C 3.414171 1.562078 0.000000 14 C 4.821368 2.551496 1.575141 0.000000 15 C 5.941801 3.942337 2.590132 1.542484 0.000000 16 C 5.492028 2.990503 2.541681 1.510790 2.494830 17 C 7.258912 4.816002 4.845604 3.930507 4.696069 18 C 6.760008 4.439992 4.310085 3.687426 4.370844 19 C 10.559325 9.070272 8.992770 8.948189 9.295695 20 C 7.509378 5.439597 5.331505 4.953306 5.504263 21 C 8.490777 6.477746 6.574629 6.167441 6.796707 22 C 9.393838 7.569012 7.647394 7.368044 7.914502 23 C 9.428391 7.777403 7.692079 7.571581 7.967081 24 C 8.554577 6.938609 6.663522 6.625720 6.903636 25 C 7.557426 5.732488 5.404689 5.262025 5.592190 26 C 3.342453 2.540059 1.532713 2.557482 3.015703 27 C 3.783463 3.608358 2.544246 3.645752 3.698923 28 C 4.446487 4.750504 3.815995 4.789028 4.674905 29 C 4.748069 5.124548 4.369488 5.152366 5.101196 30 C 4.396769 4.435576 3.864759 4.447592 4.626562 31 C 3.695018 3.148229 2.576326 3.151398 3.609933 32 H 3.140909 4.482516 5.304667 6.716260 7.786356 33 H 1.078606 2.875808 3.599734 4.880481 5.930352 34 H 4.478687 2.707627 1.945835 2.483034 3.099237 35 H 4.909028 2.725800 2.170130 1.090853 2.152535 36 H 8.166256 5.765543 5.899885 4.963332 5.693104 37 H 8.708466 6.617771 6.860356 6.333345 7.073955 38 H 10.219917 8.421919 8.603296 8.295110 8.889712 39 H 8.822249 7.400502 7.006040 7.099270 7.242576 40 H 7.020036 5.253894 4.697331 4.643850 4.825992 41 H 4.080458 3.845418 2.737589 3.887629 3.870920 42 H 5.579574 6.171542 5.451338 6.200678 6.059867 43 H 5.033236 5.117186 4.712754 5.120313 5.326919 44 H 2.736172 1.089140 2.195156 2.806606 4.225994 45 H 3.311137 1.088408 2.179333 2.738336 4.201996 46 H 6.171379 4.280924 2.836610 2.184233 1.090964 47 H 6.875440 4.720318 3.533156 2.172073 1.091746 48 H 5.915909 4.258366 2.853186 2.182469 1.091011 16 17 18 19 20 16 C 0.000000 17 C 2.442659 0.000000 18 C 2.237384 1.370940 0.000000 19 C 7.756763 6.618322 5.709380 0.000000 20 C 3.607089 2.538342 1.473162 4.236294 0.000000 21 C 4.734940 3.032311 2.507190 3.720478 1.404792 22 C 5.992845 4.410855 3.780651 2.454188 2.428459 23 C 6.344527 5.214838 4.280834 1.428556 2.807739 24 C 5.559483 4.950418 3.773075 2.453882 2.428496 25 C 4.174616 3.769670 2.494477 3.721483 1.403941 26 C 3.892273 6.284437 5.798810 10.353070 6.811512 27 C 4.895918 7.268589 6.585732 10.569304 7.403813 28 C 6.147772 8.559494 7.934469 11.897404 8.778362 29 C 6.612413 9.036601 8.597473 12.963067 9.592780 30 C 5.911259 8.273093 8.018042 12.798081 9.152055 31 C 4.572761 6.913901 6.670495 11.564588 7.829840 32 H 6.852534 8.010792 7.190650 9.194626 7.339567 33 H 5.761122 7.670091 7.296435 11.451581 8.188872 34 H 2.439433 4.202917 3.194230 7.145721 3.811647 35 H 2.117080 4.265629 4.338001 9.822774 5.712642 36 H 3.498679 1.078104 2.213758 6.614203 2.942615 37 H 4.842079 2.745730 2.732653 4.582315 2.163112 38 H 6.876830 5.069947 4.650608 2.677658 3.408653 39 H 6.198300 5.886868 4.639733 2.677275 3.408795 40 H 3.800817 4.044279 2.697793 4.590820 2.153018 41 H 4.910872 7.161784 6.303282 9.800228 6.933912 42 H 7.674053 10.101024 9.670221 13.974401 10.658423 43 H 6.558932 8.839790 8.724661 13.698338 9.934127 44 H 3.384146 5.144950 5.040595 9.969018 6.182184 45 H 2.577818 3.958335 3.597044 8.228026 4.559913 46 H 2.786358 4.827020 4.221988 8.616765 5.120741 47 H 2.697587 4.500243 4.412494 9.460928 5.601325 48 H 3.448414 5.727300 5.426422 10.277415 6.552777 21 22 23 24 25 21 C 0.000000 22 C 1.386003 0.000000 23 C 2.414516 1.403886 0.000000 24 C 2.790118 2.427446 1.402673 0.000000 25 C 2.415362 2.790579 2.414867 1.387363 0.000000 26 C 8.085495 9.131129 9.092241 7.983441 6.769364 27 C 8.735821 9.646701 9.407718 8.186849 7.099650 28 C 10.115318 11.025542 10.760144 9.515623 8.452957 29 C 10.896645 11.905913 11.763720 10.570321 9.426456 30 C 10.392450 11.502732 11.523182 10.422601 9.188457 31 C 9.043513 10.178187 10.261380 9.214010 7.948025 32 H 8.085059 8.575036 8.377065 7.653127 7.106700 33 H 9.204678 10.188926 10.271716 9.373135 8.297801 34 H 5.139905 6.038661 5.892892 4.778170 3.584649 35 H 6.815018 8.087761 8.422649 7.565225 6.188026 36 H 2.935960 4.257223 5.282712 5.293227 4.295794 37 H 1.082739 2.130248 3.389077 3.872646 3.402611 38 H 2.145010 1.082630 2.159010 3.408804 3.873188 39 H 3.872870 3.408964 2.157759 1.082754 2.146416 40 H 3.396631 3.872238 3.393895 2.139475 1.081666 41 H 8.281126 9.077561 8.709201 7.439191 6.453586 42 H 11.969913 12.967512 12.795210 11.580520 10.458983 43 H 11.130804 12.293214 12.394641 11.337432 10.070163 44 H 7.144004 8.314817 8.645211 7.872683 6.626733 45 H 5.495953 6.605628 6.918559 6.202911 5.007412 46 H 6.478713 7.468427 7.351167 6.192261 4.960951 47 H 6.800756 7.958863 8.117497 7.150430 5.837239 48 H 7.859442 8.965237 8.970624 7.857134 6.572913 26 27 28 29 30 26 C 0.000000 27 C 1.398804 0.000000 28 C 2.408892 1.384076 0.000000 29 C 2.836857 2.433273 1.383991 0.000000 30 C 2.450346 2.787883 2.376503 1.392377 0.000000 31 C 1.396136 2.376766 2.712385 2.395354 1.384513 32 H 5.722205 5.746312 6.563980 7.303409 7.284460 33 H 3.163958 3.696027 4.108936 4.107935 3.622534 34 H 3.209937 3.612674 4.993951 5.889811 5.653934 35 H 2.793927 4.077642 5.037480 5.107754 4.151579 36 H 7.334573 8.341570 9.627685 10.074582 9.266381 37 H 8.386729 9.178633 10.547164 11.217644 10.589525 38 H 10.105516 10.666559 12.048618 12.901161 12.452524 39 H 8.205583 8.225164 9.498374 10.642333 10.635739 40 H 5.955721 6.170669 7.499089 8.518365 8.370806 41 H 2.150681 1.080249 2.142699 3.403373 3.867939 42 H 3.918800 3.408564 2.149373 1.082115 2.164008 43 H 3.415646 3.869845 3.372726 2.162342 1.082466 44 H 2.780472 4.033659 4.980034 5.056128 4.121632 45 H 3.477913 4.499659 5.727586 6.170796 5.472494 46 H 3.351636 3.694052 4.750558 5.439240 5.211413 47 H 4.020956 4.761290 5.658783 5.963866 5.389747 48 H 2.682875 3.237644 3.955797 4.239457 3.823555 31 32 33 34 35 31 C 0.000000 32 H 6.539852 0.000000 33 H 3.111187 4.167264 0.000000 34 H 4.457470 5.191243 5.028221 0.000000 35 H 2.877417 7.159566 4.773386 3.483789 0.000000 36 H 7.908555 8.794765 8.585281 5.243507 5.204387 37 H 9.215680 8.488073 9.365406 5.663744 6.827884 38 H 11.111089 9.303781 11.023060 7.057366 8.951932 39 H 9.504956 7.755630 9.659420 5.065112 8.102262 40 H 7.190533 6.769672 7.715727 2.809685 5.653815 41 H 3.365882 5.436552 4.258036 3.169298 4.554206 42 H 3.387629 8.083838 4.875907 6.940194 6.114006 43 H 2.136457 8.054595 4.122464 6.577240 4.622700 44 H 2.870737 5.155121 2.714486 3.677368 2.534412 45 H 4.144039 4.602230 3.807885 2.591570 3.011368 46 H 4.246999 7.635992 6.305361 2.701153 3.066210 47 H 4.415787 8.728415 6.832325 3.907630 2.497146 48 H 3.042028 8.030033 5.741539 3.772202 2.478206 36 37 38 39 40 36 H 0.000000 37 H 2.317382 0.000000 38 H 4.713354 2.451216 0.000000 39 H 6.304673 4.955373 4.304232 0.000000 40 H 4.770453 4.300175 4.954852 2.465871 0.000000 41 H 8.235917 8.832978 10.118249 7.378022 5.482539 42 H 11.135450 12.297901 13.968602 11.610376 9.529938 43 H 9.784760 11.246828 13.213180 11.601200 9.291976 44 H 6.026330 7.144093 9.115122 8.393604 6.192510 45 H 4.855930 5.586528 7.416134 6.775266 4.699903 46 H 5.836108 6.912702 8.490302 6.415513 4.087382 47 H 5.389491 6.986174 8.884470 7.566180 5.185966 48 H 6.720650 8.137774 9.950598 8.121084 5.742067 41 42 43 44 45 41 H 0.000000 42 H 4.287101 0.000000 43 H 4.950029 2.519416 0.000000 44 H 4.510887 6.056792 4.601989 0.000000 45 H 4.569302 7.229135 6.129316 1.765530 0.000000 46 H 3.562212 6.385935 6.033332 4.796633 4.461468 47 H 4.951731 6.872663 5.953697 4.887274 4.837454 48 H 3.623672 5.131397 4.501948 4.413557 4.754408 46 47 48 46 H 0.000000 47 H 1.770584 0.000000 48 H 1.772565 1.766879 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): 0.2255151 0.0707385 0.0649217 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 3101.2318134649 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.02D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.37D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-74642.chk" B after Tr= -0.009762 0.001477 -0.001266 Rot= 1.000000 -0.000018 -0.000079 0.000231 Ang= -0.03 deg. ExpMin= 3.60D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41114412. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2933. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3614 1043. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1904. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3184 787. Error on total polarization charges = 0.02173 SCF Done: E(RB3LYP) = -1795.82637924 A.U. after 11 cycles NFock= 11 Conv=0.62D-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 0.000102102 0.000130950 0.000105648 2 9 -0.000010633 0.000041159 -0.000013118 3 9 -0.000082394 0.000030340 0.000051199 4 8 -0.000060974 -0.000032900 0.000033913 5 7 -0.000029319 -0.000144611 0.000004140 6 7 0.000027561 0.000065251 -0.000135464 7 7 -0.000064587 -0.000095270 0.000026848 8 7 0.000120112 0.000000213 -0.000009106 9 7 0.000027869 0.000051838 0.000105505 10 6 0.000166156 0.000052132 0.000116130 11 6 -0.000021508 0.000143487 -0.000046715 12 6 0.000003249 0.000173135 0.000057216 13 6 0.000118854 -0.000099806 0.000113195 14 6 -0.000094416 -0.000076437 -0.000006475 15 6 0.000022723 0.000018834 -0.000032878 16 6 -0.000136174 -0.000074267 -0.000016268 17 6 -0.000052185 -0.000110482 0.000025529 18 6 -0.000043547 0.000113003 -0.000028161 19 6 -0.000068076 -0.000094455 -0.000242668 20 6 -0.000046188 0.000039632 -0.000005168 21 6 -0.000029735 -0.000028491 0.000126339 22 6 -0.000127692 0.000078139 0.000054483 23 6 0.000038299 0.000042798 0.000049842 24 6 0.000058713 -0.000008415 -0.000079769 25 6 0.000135353 -0.000043580 -0.000024901 26 6 0.000075518 0.000042203 -0.000003940 27 6 -0.000046335 0.000004676 0.000029338 28 6 0.000149107 -0.000053790 -0.000118271 29 6 -0.000095801 0.000039984 0.000077066 30 6 0.000002181 0.000015561 -0.000021618 31 6 0.000009678 -0.000062434 -0.000094388 32 1 0.000002200 -0.000004375 0.000010290 33 1 -0.000004797 -0.000034024 0.000018995 34 1 -0.000029808 0.000043397 -0.000095739 35 1 0.000016073 -0.000114490 0.000025867 36 1 -0.000022426 -0.000001568 -0.000001532 37 1 0.000015457 -0.000043083 0.000025979 38 1 -0.000039083 0.000015505 0.000009078 39 1 0.000013865 -0.000002278 -0.000040335 40 1 0.000022536 -0.000020905 0.000015522 41 1 -0.000009633 -0.000003548 0.000004377 42 1 0.000005506 -0.000000460 -0.000011382 43 1 0.000006919 -0.000001318 -0.000003697 44 1 0.000012008 -0.000064662 0.000022771 45 1 -0.000059001 0.000027332 -0.000050104 46 1 -0.000004232 0.000002603 0.000007638 47 1 0.000027768 0.000036668 -0.000001305 48 1 -0.000001266 0.000006809 -0.000033903 ------------------------------------------------------------------- Cartesian Forces: Max 0.000242668 RMS 0.000066737 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000172997 RMS 0.000043911 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= -1.41D-05 DEPred=-1.47D-05 R= 9.58D-01 TightC=F SS= 1.41D+00 RLast= 3.64D-02 DXNew= 7.1099D-01 1.0932D-01 Trust test= 9.58D-01 RLast= 3.64D-02 DXMaxT set to 4.23D-01 ITU= 1 0 1 0 -1 1 0 Eigenvalues --- 0.00230 0.00252 0.00403 0.00653 0.00756 Eigenvalues --- 0.00945 0.01068 0.01249 0.01462 0.01559 Eigenvalues --- 0.01667 0.01761 0.01764 0.01914 0.01974 Eigenvalues --- 0.02054 0.02058 0.02116 0.02122 0.02141 Eigenvalues --- 0.02157 0.02158 0.02161 0.02182 0.02188 Eigenvalues --- 0.02195 0.02199 0.02228 0.02236 0.02250 Eigenvalues --- 0.02268 0.02284 0.02302 0.02423 0.02434 Eigenvalues --- 0.02490 0.02769 0.02960 0.04330 0.04465 Eigenvalues --- 0.04978 0.05369 0.05427 0.05467 0.05587 Eigenvalues --- 0.05944 0.06771 0.07989 0.09697 0.12818 Eigenvalues --- 0.15653 0.15899 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16016 0.16089 0.16311 0.17787 Eigenvalues --- 0.18121 0.19239 0.20638 0.21892 0.22015 Eigenvalues --- 0.22364 0.22812 0.23102 0.23585 0.23703 Eigenvalues --- 0.24078 0.24097 0.24592 0.24923 0.24990 Eigenvalues --- 0.24999 0.25000 0.25049 0.25263 0.25578 Eigenvalues --- 0.26506 0.26967 0.28317 0.28754 0.29308 Eigenvalues --- 0.29509 0.31554 0.32454 0.34574 0.34672 Eigenvalues --- 0.34748 0.34801 0.34957 0.35081 0.35330 Eigenvalues --- 0.35589 0.35636 0.35646 0.35676 0.35723 Eigenvalues --- 0.35780 0.35918 0.36131 0.36149 0.36244 Eigenvalues --- 0.37235 0.37364 0.40977 0.41467 0.42096 Eigenvalues --- 0.42173 0.42766 0.43242 0.45168 0.45790 Eigenvalues --- 0.46271 0.46418 0.46474 0.46799 0.46955 Eigenvalues --- 0.47842 0.48163 0.48218 0.49129 0.50669 Eigenvalues --- 0.51014 0.51602 0.53161 0.54009 0.58885 Eigenvalues --- 0.62649 0.64260 1.30352 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 1 RFO step: Lambda=-7.66033836D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.48625 -0.24662 0.04725 -0.10495 -0.06383 RFO-DIIS coefs: -0.08847 -0.02963 Iteration 1 RMS(Cart)= 0.00788419 RMS(Int)= 0.00001179 Iteration 2 RMS(Cart)= 0.00002455 RMS(Int)= 0.00000131 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000131 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30562 0.00001 -0.00077 0.00038 -0.00039 3.30523 R2 3.25931 -0.00004 0.00010 -0.00008 0.00001 3.25933 R3 2.58377 0.00001 0.00003 0.00010 0.00013 2.58389 R4 2.57321 -0.00010 0.00038 -0.00066 -0.00028 2.57293 R5 2.67903 -0.00009 0.00013 -0.00062 -0.00049 2.67854 R6 1.84523 -0.00010 0.00024 -0.00049 -0.00025 1.84498 R7 2.57118 0.00004 -0.00018 0.00024 0.00007 2.57125 R8 2.54824 0.00004 -0.00004 0.00017 0.00014 2.54838 R9 2.75276 0.00005 -0.00022 -0.00007 -0.00029 2.75247 R10 2.49758 0.00001 0.00010 0.00001 0.00011 2.49770 R11 2.57364 0.00001 -0.00019 0.00003 -0.00016 2.57348 R12 2.50282 0.00003 -0.00010 0.00004 -0.00006 2.50276 R13 2.46250 0.00004 0.00021 -0.00006 0.00015 2.46265 R14 2.61600 0.00003 -0.00010 0.00009 -0.00001 2.61599 R15 2.18601 0.00006 -0.00013 0.00002 -0.00011 2.18591 R16 2.04010 0.00001 -0.00001 0.00007 0.00005 2.04015 R17 2.03827 -0.00002 0.00009 -0.00004 0.00005 2.03832 R18 2.95190 0.00011 -0.00045 0.00059 0.00014 2.95204 R19 2.05818 -0.00005 0.00024 -0.00021 0.00003 2.05821 R20 2.05679 -0.00005 0.00023 -0.00017 0.00006 2.05685 R21 2.97658 0.00010 -0.00036 0.00040 0.00004 2.97662 R22 2.89641 0.00012 -0.00034 0.00061 0.00026 2.89667 R23 2.91487 -0.00001 0.00011 -0.00014 -0.00003 2.91484 R24 2.85498 0.00006 -0.00006 0.00023 0.00017 2.85515 R25 2.06141 -0.00009 0.00018 -0.00024 -0.00005 2.06136 R26 2.06162 -0.00000 0.00001 -0.00003 -0.00001 2.06161 R27 2.06310 -0.00004 0.00012 -0.00015 -0.00003 2.06307 R28 2.06171 0.00003 -0.00006 0.00015 0.00009 2.06181 R29 2.59070 0.00001 0.00009 -0.00001 0.00008 2.59078 R30 2.03732 0.00001 -0.00004 0.00005 0.00000 2.03733 R31 2.78387 0.00000 0.00001 -0.00002 -0.00001 2.78387 R32 2.69958 -0.00009 0.00029 -0.00025 0.00005 2.69963 R33 2.65467 0.00011 -0.00021 0.00026 0.00005 2.65473 R34 2.65306 0.00015 -0.00034 0.00040 0.00005 2.65312 R35 2.61917 -0.00010 0.00007 -0.00028 -0.00021 2.61896 R36 2.04608 -0.00002 0.00003 -0.00004 -0.00000 2.04607 R37 2.65296 0.00015 -0.00029 0.00042 0.00012 2.65308 R38 2.04587 0.00002 -0.00001 0.00007 0.00007 2.04594 R39 2.65067 0.00005 -0.00021 0.00015 -0.00006 2.65060 R40 2.62174 -0.00009 0.00016 -0.00026 -0.00010 2.62163 R41 2.04611 0.00003 -0.00003 0.00011 0.00008 2.04619 R42 2.04405 -0.00001 0.00001 -0.00003 -0.00002 2.04403 R43 2.64336 -0.00001 -0.00007 0.00000 -0.00007 2.64329 R44 2.63831 0.00007 0.00004 0.00014 0.00018 2.63849 R45 2.61552 0.00005 -0.00009 0.00021 0.00012 2.61564 R46 2.04137 -0.00000 -0.00001 -0.00002 -0.00003 2.04134 R47 2.61536 0.00003 -0.00022 0.00018 -0.00004 2.61532 R48 2.63121 -0.00007 0.00028 -0.00024 0.00004 2.63125 R49 2.04490 0.00001 -0.00007 0.00006 -0.00002 2.04488 R50 2.61635 -0.00002 -0.00007 -0.00004 -0.00011 2.61624 R51 2.04556 -0.00000 0.00003 -0.00001 0.00002 2.04559 A1 1.55951 0.00005 0.00005 0.00022 0.00027 1.55978 A2 1.87261 -0.00008 0.00053 -0.00079 -0.00026 1.87236 A3 1.90623 -0.00007 0.00032 -0.00071 -0.00039 1.90584 A4 2.11578 0.00008 0.00049 0.00036 0.00085 2.11663 A5 2.26116 -0.00001 -0.00081 0.00035 -0.00047 2.26069 A6 1.79512 0.00012 -0.00064 0.00129 0.00065 1.79577 A7 1.79299 0.00010 -0.00046 0.00105 0.00060 1.79359 A8 1.96674 -0.00005 0.00022 -0.00022 0.00000 1.96674 A9 2.00236 -0.00013 0.00068 -0.00143 -0.00075 2.00162 A10 2.12594 0.00005 -0.00039 0.00069 0.00029 2.12623 A11 2.15486 0.00007 -0.00029 0.00074 0.00045 2.15531 A12 1.92807 -0.00002 0.00010 -0.00020 -0.00011 1.92796 A13 2.15087 -0.00002 0.00045 -0.00038 0.00007 2.15094 A14 2.20418 0.00004 -0.00053 0.00058 0.00005 2.20423 A15 1.98694 0.00001 0.00040 -0.00012 0.00029 1.98723 A16 1.89160 0.00002 -0.00088 0.00054 -0.00035 1.89125 A17 1.85405 0.00002 0.00014 0.00049 0.00063 1.85468 A18 1.92883 -0.00001 -0.00010 -0.00038 -0.00049 1.92834 A19 1.90793 -0.00002 0.00001 0.00005 0.00006 1.90799 A20 1.89100 -0.00002 0.00045 -0.00057 -0.00012 1.89087 A21 1.91363 0.00002 -0.00018 0.00055 0.00037 1.91400 A22 1.92511 -0.00006 0.00086 -0.00106 -0.00020 1.92491 A23 1.86719 0.00000 -0.00040 -0.00001 -0.00041 1.86678 A24 1.89959 0.00004 -0.00021 0.00062 0.00041 1.90000 A25 1.92539 -0.00002 0.00001 -0.00002 -0.00001 1.92538 A26 1.93290 0.00001 -0.00006 -0.00010 -0.00016 1.93274 A27 1.96102 -0.00010 0.00049 -0.00092 -0.00043 1.96060 A28 1.93528 -0.00001 0.00058 -0.00008 0.00049 1.93578 A29 1.87777 0.00007 -0.00073 0.00071 -0.00001 1.87776 A30 1.91265 0.00010 -0.00060 0.00076 0.00016 1.91281 A31 1.89255 -0.00002 0.00015 -0.00034 -0.00019 1.89236 A32 1.88210 -0.00004 0.00009 -0.00012 -0.00002 1.88207 A33 1.93582 -0.00000 -0.00019 -0.00015 -0.00034 1.93548 A34 1.91822 -0.00002 0.00024 -0.00011 0.00012 1.91835 A35 1.93332 0.00001 0.00010 0.00006 0.00016 1.93348 A36 1.89235 0.00001 -0.00009 0.00012 0.00003 1.89239 A37 1.89640 0.00000 -0.00017 0.00005 -0.00012 1.89628 A38 1.88650 0.00000 0.00011 0.00004 0.00015 1.88666 A39 1.97970 -0.00002 -0.00000 -0.00010 -0.00012 1.97958 A40 2.13657 0.00005 0.00066 0.00001 0.00066 2.13723 A41 2.16663 -0.00003 -0.00065 0.00015 -0.00050 2.16612 A42 1.93103 -0.00005 0.00011 -0.00039 -0.00029 1.93074 A43 2.10105 0.00001 -0.00025 0.00020 -0.00004 2.10100 A44 2.25089 0.00005 0.00014 0.00024 0.00038 2.25126 A45 1.98773 0.00007 -0.00037 0.00049 0.00012 1.98785 A46 2.09032 -0.00004 0.00011 -0.00029 -0.00018 2.09014 A47 2.20503 -0.00003 0.00027 -0.00022 0.00005 2.20508 A48 2.11484 -0.00001 0.00014 -0.00006 0.00008 2.11492 A49 2.09801 -0.00003 0.00016 -0.00020 -0.00004 2.09797 A50 2.07033 0.00004 -0.00030 0.00026 -0.00004 2.07029 A51 2.11106 -0.00003 0.00018 -0.00018 0.00000 2.11106 A52 2.09906 0.00006 -0.00013 0.00037 0.00024 2.09929 A53 2.07296 -0.00003 -0.00006 -0.00018 -0.00023 2.07273 A54 2.09208 -0.00004 0.00024 -0.00017 0.00007 2.09215 A55 2.09726 -0.00002 0.00015 -0.00019 -0.00003 2.09723 A56 2.09381 0.00006 -0.00039 0.00036 -0.00003 2.09377 A57 2.09608 -0.00001 0.00020 -0.00009 0.00011 2.09619 A58 2.09713 -0.00008 0.00031 -0.00033 -0.00002 2.09711 A59 2.08998 0.00009 -0.00051 0.00042 -0.00009 2.08989 A60 2.09241 -0.00006 0.00036 -0.00030 0.00006 2.09247 A61 2.09338 0.00006 -0.00040 0.00036 -0.00004 2.09334 A62 2.09739 -0.00000 0.00004 -0.00006 -0.00002 2.09737 A63 2.11047 0.00000 0.00003 -0.00003 0.00000 2.11048 A64 2.08523 0.00003 -0.00011 0.00020 0.00008 2.08532 A65 2.08745 -0.00003 0.00008 -0.00016 -0.00009 2.08736 A66 2.10070 -0.00003 -0.00014 0.00008 -0.00006 2.10063 A67 2.14902 0.00007 -0.00009 0.00016 0.00007 2.14909 A68 2.03342 -0.00005 0.00023 -0.00023 0.00000 2.03342 A69 2.09272 0.00002 -0.00028 0.00022 -0.00006 2.09267 A70 2.09088 -0.00002 0.00004 -0.00023 -0.00020 2.09068 A71 2.09958 -0.00000 0.00024 0.00001 0.00025 2.09984 A72 2.06421 0.00002 -0.00013 0.00023 0.00009 2.06430 A73 2.07124 0.00001 -0.00020 0.00010 -0.00010 2.07114 A74 2.14774 -0.00003 0.00033 -0.00032 0.00001 2.14775 A75 2.05486 0.00003 -0.00018 0.00025 0.00007 2.05493 A76 2.10824 -0.00002 0.00012 -0.00030 -0.00018 2.10806 A77 2.12008 -0.00001 0.00006 0.00005 0.00011 2.12019 A78 2.08078 -0.00001 0.00003 -0.00012 -0.00008 2.08070 A79 2.11679 -0.00000 0.00007 0.00007 0.00014 2.11693 A80 2.08562 0.00001 -0.00010 0.00005 -0.00006 2.08556 A81 2.08227 0.00002 -0.00007 0.00009 0.00002 2.08229 A82 2.04407 -0.00006 0.00021 -0.00029 -0.00008 2.04399 A83 2.15684 0.00004 -0.00014 0.00020 0.00006 2.15690 A84 3.14326 -0.00017 0.00176 -0.01006 -0.00830 3.13496 A85 3.14419 -0.00013 0.00087 -0.00637 -0.00550 3.13869 D1 0.00143 -0.00009 0.00096 -0.00414 -0.00318 -0.00175 D2 3.11840 -0.00006 0.00006 -0.00165 -0.00159 3.11681 D3 0.00509 0.00009 -0.00096 0.00410 0.00314 0.00823 D4 -3.11590 0.00003 -0.00077 0.00174 0.00097 -3.11493 D5 1.31698 0.00003 0.00432 -0.00208 0.00224 1.31922 D6 -0.77464 -0.00000 0.00416 -0.00254 0.00162 -0.77302 D7 -2.87817 0.00002 0.00399 -0.00181 0.00219 -2.87599 D8 -0.00370 0.00001 -0.00028 0.00012 -0.00016 -0.00386 D9 -3.14081 0.00002 0.00140 0.00058 0.00198 -3.13883 D10 0.00336 0.00000 0.00019 0.00013 0.00032 0.00368 D11 -3.12696 -0.00000 -0.00034 -0.00025 -0.00058 -3.12754 D12 3.13998 -0.00001 -0.00167 -0.00038 -0.00205 3.13793 D13 0.00966 -0.00002 -0.00220 -0.00075 -0.00295 0.00671 D14 -1.62675 0.00002 0.00318 0.00028 0.00346 -1.62329 D15 2.50258 0.00001 0.00369 0.00046 0.00415 2.50673 D16 0.47378 0.00002 0.00353 0.00061 0.00414 0.47791 D17 1.52034 0.00003 0.00523 0.00085 0.00608 1.52642 D18 -0.63352 0.00003 0.00575 0.00102 0.00677 -0.62675 D19 -2.66232 0.00003 0.00558 0.00117 0.00676 -2.65557 D20 0.00297 -0.00001 0.00029 -0.00034 -0.00005 0.00291 D21 3.13728 -0.00000 0.00019 -0.00023 -0.00004 3.13724 D22 -0.00105 0.00002 -0.00018 0.00042 0.00024 -0.00080 D23 -3.13522 0.00000 -0.00008 0.00031 0.00023 -3.13499 D24 -0.00144 -0.00001 -0.00002 -0.00031 -0.00033 -0.00177 D25 3.12846 -0.00001 0.00054 0.00007 0.00061 3.12906 D26 -0.00757 0.00007 -0.00069 0.00299 0.00230 -0.00526 D27 -3.12405 0.00003 0.00022 0.00045 0.00067 -3.12338 D28 0.01175 0.00000 -0.00008 0.00028 0.00020 0.01195 D29 3.13907 -0.00002 0.00019 -0.00126 -0.00107 3.13800 D30 0.95009 0.00001 0.00062 0.00225 0.00287 0.95296 D31 3.05725 -0.00001 0.00143 0.00168 0.00311 3.06035 D32 -1.10191 0.00001 0.00122 0.00195 0.00316 -1.09875 D33 3.08356 0.00003 -0.00032 0.00258 0.00226 3.08582 D34 -1.09246 0.00001 0.00048 0.00201 0.00249 -1.08997 D35 1.03156 0.00003 0.00027 0.00227 0.00255 1.03411 D36 -1.11988 -0.00001 0.00018 0.00167 0.00185 -1.11803 D37 0.98728 -0.00004 0.00098 0.00110 0.00208 0.98937 D38 3.11131 -0.00001 0.00078 0.00136 0.00214 3.11345 D39 -1.09348 -0.00001 0.00259 -0.00075 0.00184 -1.09164 D40 1.05359 0.00004 0.00258 -0.00049 0.00210 1.05569 D41 3.10786 0.00003 0.00258 -0.00025 0.00234 3.11020 D42 3.08962 -0.00004 0.00242 -0.00117 0.00125 3.09087 D43 -1.04649 0.00002 0.00242 -0.00091 0.00151 -1.04498 D44 1.00778 0.00000 0.00242 -0.00067 0.00175 1.00952 D45 0.97017 -0.00004 0.00259 -0.00149 0.00109 0.97127 D46 3.11724 0.00001 0.00258 -0.00123 0.00136 3.11860 D47 -1.11167 -0.00000 0.00258 -0.00099 0.00160 -1.11008 D48 -0.01541 -0.00002 0.00282 -0.00125 0.00157 -0.01384 D49 3.13670 -0.00003 0.00395 -0.00297 0.00098 3.13767 D50 2.06504 0.00000 0.00236 -0.00061 0.00176 2.06679 D51 -1.06604 -0.00001 0.00350 -0.00233 0.00117 -1.06488 D52 -2.11397 0.00005 0.00206 0.00010 0.00216 -2.11181 D53 1.03813 0.00003 0.00320 -0.00163 0.00157 1.03970 D54 1.03306 -0.00000 -0.00088 0.00120 0.00032 1.03338 D55 3.12540 -0.00000 -0.00095 0.00118 0.00022 3.12562 D56 -1.07431 -0.00001 -0.00061 0.00120 0.00059 -1.07372 D57 -1.12668 0.00001 -0.00153 0.00140 -0.00013 -1.12681 D58 0.96566 0.00000 -0.00161 0.00138 -0.00023 0.96543 D59 3.04914 0.00000 -0.00126 0.00140 0.00014 3.04928 D60 3.10625 0.00001 -0.00139 0.00130 -0.00008 3.10616 D61 -1.08460 0.00001 -0.00146 0.00128 -0.00018 -1.08478 D62 0.99888 0.00000 -0.00111 0.00130 0.00019 0.99907 D63 2.33590 0.00000 -0.00430 -0.00336 -0.00766 2.32824 D64 -0.83299 0.00004 -0.00529 -0.00060 -0.00590 -0.83888 D65 -1.77252 -0.00006 -0.00370 -0.00406 -0.00776 -1.78028 D66 1.34177 -0.00002 -0.00469 -0.00130 -0.00599 1.33579 D67 0.28427 -0.00005 -0.00380 -0.00411 -0.00791 0.27636 D68 -2.88462 -0.00001 -0.00479 -0.00135 -0.00614 -2.89076 D69 -0.01041 -0.00007 0.00080 -0.00340 -0.00259 -0.01300 D70 -3.13662 -0.00004 0.00051 -0.00173 -0.00122 -3.13785 D71 3.10832 -0.00001 0.00058 -0.00077 -0.00019 3.10813 D72 -0.01789 0.00002 0.00029 0.00089 0.00118 -0.01671 D73 2.86986 0.00007 0.00400 0.00461 0.00861 2.87847 D74 -0.27444 0.00006 0.00404 0.00429 0.00833 -0.26611 D75 -0.28793 0.00004 0.00430 0.00287 0.00717 -0.28076 D76 2.85095 0.00003 0.00435 0.00255 0.00689 2.85785 D77 3.12906 -0.00000 0.00030 -0.00021 0.00009 3.12915 D78 -0.02855 0.00001 0.00016 0.00032 0.00048 -0.02808 D79 -0.00987 0.00000 0.00026 0.00011 0.00036 -0.00950 D80 3.11571 0.00002 0.00011 0.00064 0.00075 3.11646 D81 -3.13105 0.00000 -0.00021 0.00012 -0.00009 -3.13114 D82 0.00243 -0.00000 -0.00010 0.00014 0.00004 0.00247 D83 0.00790 -0.00001 -0.00017 -0.00020 -0.00036 0.00754 D84 3.14138 -0.00001 -0.00006 -0.00017 -0.00023 3.14114 D85 0.00554 -0.00000 -0.00018 -0.00005 -0.00022 0.00532 D86 3.13829 0.00001 -0.00018 0.00032 0.00015 3.13844 D87 -3.12027 -0.00002 -0.00003 -0.00058 -0.00061 -3.12088 D88 0.01249 -0.00001 -0.00003 -0.00021 -0.00024 0.01224 D89 3.13966 0.00001 -0.00008 0.00053 0.00046 3.14012 D90 0.00091 0.00000 0.00000 0.00007 0.00007 0.00098 D91 0.00689 0.00000 -0.00008 0.00017 0.00009 0.00698 D92 -3.13186 -0.00001 0.00000 -0.00030 -0.00029 -3.13216 D93 -3.14159 -0.00001 0.00017 -0.00063 -0.00046 3.14114 D94 0.00270 -0.00001 -0.00004 -0.00034 -0.00038 0.00232 D95 -0.00284 -0.00000 0.00008 -0.00016 -0.00008 -0.00291 D96 3.14145 0.00000 -0.00012 0.00012 0.00001 3.14146 D97 -0.00165 0.00000 -0.00000 0.00023 0.00023 -0.00142 D98 -3.13511 0.00000 -0.00011 0.00020 0.00009 -3.13502 D99 3.13724 -0.00000 0.00020 -0.00005 0.00014 3.13738 D100 0.00378 -0.00000 0.00009 -0.00008 0.00001 0.00379 D101 -3.13269 -0.00001 0.00029 -0.00072 -0.00042 -3.13311 D102 0.01100 -0.00000 0.00034 -0.00092 -0.00059 0.01041 D103 -0.00093 0.00001 -0.00077 0.00090 0.00013 -0.00080 D104 -3.14043 0.00001 -0.00073 0.00069 -0.00003 -3.14047 D105 -0.00766 0.00002 -0.00016 0.00109 0.00094 -0.00672 D106 3.13404 0.00000 -0.00020 0.00049 0.00028 3.13433 D107 -3.13912 0.00001 0.00094 -0.00057 0.00037 -3.13875 D108 0.00259 -0.00001 0.00089 -0.00118 -0.00028 0.00230 D109 3.14073 -0.00000 0.00026 -0.00027 -0.00001 3.14072 D110 -0.00101 0.00000 0.00022 -0.00008 0.00014 -0.00087 D111 -0.00296 -0.00000 0.00022 -0.00006 0.00016 -0.00280 D112 3.13849 -0.00000 0.00018 0.00012 0.00030 3.13878 D113 -3.14037 -0.00000 0.00023 -0.00034 -0.00011 -3.14048 D114 0.00102 0.00000 0.00002 0.00004 0.00006 0.00108 D115 0.00137 -0.00001 0.00027 -0.00052 -0.00025 0.00112 D116 -3.14042 -0.00000 0.00006 -0.00015 -0.00009 -3.14051 D117 0.00023 0.00000 -0.00017 0.00027 0.00010 0.00033 D118 -3.14088 -0.00000 -0.00023 0.00037 0.00014 -3.14074 D119 -3.14116 -0.00000 0.00004 -0.00011 -0.00007 -3.14122 D120 0.00091 -0.00000 -0.00002 -0.00001 -0.00003 0.00089 D121 3.13943 -0.00001 -0.00047 0.00000 -0.00047 3.13896 D122 -0.00227 0.00001 -0.00043 0.00060 0.00017 -0.00210 D123 -0.00263 -0.00001 -0.00041 -0.00010 -0.00051 -0.00314 D124 3.13885 0.00001 -0.00037 0.00050 0.00013 3.13898 Item Value Threshold Converged? Maximum Force 0.000173 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.035439 0.001800 NO RMS Displacement 0.007888 0.001200 NO Predicted change in Energy=-3.804040D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.940264 8.051553 6.751914 2 9 0 -1.993530 10.805135 2.729139 3 9 0 2.428620 9.288521 -0.054160 4 8 0 1.113026 8.454522 4.490824 5 7 0 1.102994 11.296448 5.063034 6 7 0 2.111506 11.113263 5.957854 7 7 0 2.621010 12.792347 4.534475 8 7 0 -0.480440 7.371074 6.515835 9 7 0 3.725426 4.049650 11.967238 10 6 0 2.994381 12.028915 5.598592 11 6 0 1.428890 12.303699 4.227684 12 6 0 -0.100829 10.477436 5.102377 13 6 0 -0.039263 9.218821 4.179108 14 6 0 -1.340889 8.360049 4.401391 15 6 0 -1.396954 7.129601 3.472919 16 6 0 -1.453678 7.914382 5.840632 17 6 0 -2.156293 7.322337 8.104110 18 6 0 -0.849645 7.033055 7.806484 19 6 0 2.957638 4.551798 11.262697 20 6 0 0.131838 6.403016 8.706451 21 6 0 -0.092361 6.331675 10.091430 22 6 0 0.827297 5.724895 10.932110 23 6 0 2.005432 5.176813 10.400432 24 6 0 2.244914 5.248052 9.020225 25 6 0 1.316212 5.855777 8.187876 26 6 0 0.088119 9.641328 2.711150 27 6 0 1.211127 9.271190 1.963888 28 6 0 1.321169 9.666384 0.641938 29 6 0 0.359477 10.425596 -0.001580 30 6 0 -0.764454 10.802440 0.728859 31 6 0 -0.873968 10.408703 2.051618 32 1 0 3.930194 12.153810 6.122233 33 1 0 0.782425 12.647620 3.435694 34 1 0 0.931002 7.982996 5.326131 35 1 0 -2.198076 8.997640 4.180927 36 1 0 -2.701084 7.138021 9.016000 37 1 0 -0.985572 6.765576 10.522964 38 1 0 0.642893 5.679688 11.997997 39 1 0 3.152548 4.826510 8.606760 40 1 0 1.502825 5.902661 7.123473 41 1 0 1.987978 8.676246 2.421543 42 1 0 0.482787 10.713347 -1.037411 43 1 0 -1.552224 11.395622 0.282414 44 1 0 -0.950985 11.104111 4.836340 45 1 0 -0.219822 10.159865 6.136636 46 1 0 -0.535587 6.480083 3.635275 47 1 0 -2.304208 6.555491 3.670803 48 1 0 -1.410960 7.435247 2.425637 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.966009 0.000000 3 F 8.756578 5.440798 0.000000 4 O 4.658763 4.275466 4.804500 0.000000 5 N 5.452485 3.908569 5.654620 2.898978 0.000000 6 N 5.960283 5.231718 6.290831 3.196568 1.360646 7 N 7.636749 5.338748 5.776624 4.592674 2.195783 8 N 2.563107 5.331162 7.436671 2.795293 4.475093 9 N 9.361958 12.793964 13.177309 9.062246 10.347041 10 C 7.236683 5.883082 6.307412 4.188429 2.097779 11 C 6.598636 4.025456 5.331505 3.871070 1.348544 12 C 4.082680 3.053189 5.865279 2.437134 1.456543 13 C 4.049401 2.904818 4.900598 1.417423 2.530338 14 C 2.859743 3.033285 5.909585 2.457360 3.877212 15 C 3.739467 3.797192 5.633492 3.015218 5.112809 16 C 1.749054 4.281271 7.190902 2.949865 4.310406 17 C 1.724761 6.406769 9.562671 5.002611 5.971989 18 C 2.553457 6.427791 8.810441 4.106853 5.432848 19 C 8.208574 11.680749 12.279562 8.030698 9.346969 20 C 3.996961 7.721665 9.505244 4.789877 6.177646 21 C 4.713905 8.822110 10.864220 6.109520 7.166772 22 C 6.089491 10.052594 11.660265 7.001619 8.097177 23 C 6.784963 10.320778 11.242051 6.816394 8.170199 24 C 6.315927 9.403369 9.934969 5.663753 7.317544 25 C 5.000101 8.077645 8.997352 4.523600 6.277818 26 C 5.293983 2.384960 3.639967 2.371957 3.049713 27 C 6.453430 3.634340 2.356928 2.657438 3.703790 28 C 7.622290 4.079264 1.361537 4.040527 4.717075 29 C 7.882515 3.624571 2.361580 4.963331 5.192447 30 C 6.969844 2.347713 3.619502 4.815603 4.745153 31 C 5.649648 1.367338 4.073843 3.703606 3.710134 32 H 8.026718 6.958629 6.972261 4.927745 3.138476 33 H 6.780823 3.405862 5.115915 4.336435 2.139314 34 H 4.126046 4.823041 5.735398 0.976323 3.328327 35 H 2.838291 2.327352 6.279084 3.369630 4.118214 36 H 2.453128 7.312523 10.639846 6.062823 6.884001 37 H 4.437948 8.836161 11.397259 6.606313 7.396063 38 H 6.781309 10.914791 12.706966 8.017380 8.936073 39 H 7.138888 9.837302 9.769603 5.853465 7.656289 40 H 4.949428 7.454457 7.989966 3.687109 5.787764 41 H 6.590138 4.525394 2.588079 2.257571 3.824412 42 H 8.914931 4.508599 2.604454 6.005070 6.159552 43 H 7.413763 2.555365 4.516667 5.784837 5.469401 44 H 4.116402 2.369934 6.215713 3.376366 2.075382 45 H 3.496334 3.895311 6.789657 2.719076 2.047995 46 H 4.238565 4.653252 5.503251 2.710774 5.284015 47 H 3.483678 4.363797 6.613960 3.994526 6.002000 48 H 4.629825 3.433315 4.932179 3.416785 5.308926 6 7 8 9 10 6 N 0.000000 7 N 2.259409 0.000000 8 N 4.586230 6.552480 0.000000 9 N 9.413397 11.528246 7.644538 0.000000 10 C 1.321725 1.361830 5.883129 10.235367 0.000000 11 C 2.208301 1.324404 5.762983 11.545739 2.098965 12 C 2.455716 3.617974 3.433869 10.152978 3.497662 13 C 3.373226 4.469164 3.011495 10.077111 4.372020 14 C 4.682071 5.946396 2.487833 10.074180 5.804174 15 C 5.861208 7.024075 3.187106 10.386449 6.914158 16 C 4.791359 6.488735 1.303179 8.904750 6.064091 17 C 6.098494 8.092337 2.309431 7.760725 7.413429 18 C 5.369724 7.478030 1.384320 6.866138 6.679067 19 C 8.479983 10.643728 6.503952 1.156732 9.380337 20 C 5.801750 8.026514 2.472007 5.393045 7.035886 21 C 6.693808 8.943289 3.743773 4.827192 7.884930 22 C 7.444926 9.700311 4.891172 3.503867 8.537174 23 C 7.415469 9.632484 5.107292 2.585296 8.425378 24 C 6.617901 8.785204 4.266937 3.508983 7.632129 25 C 5.765990 7.947694 2.884407 4.832182 6.901324 26 C 4.098997 4.434972 4.466871 11.409295 4.741756 27 C 4.489508 4.581946 5.214601 11.560847 4.898583 28 C 5.565704 5.158786 6.558728 12.868200 5.740175 29 C 6.249588 5.593910 7.246535 13.972648 6.393377 30 C 5.975797 5.468438 6.733798 13.858584 6.272749 31 C 4.966704 4.905223 5.413991 12.645612 5.492744 32 H 2.101757 2.154685 6.517912 9.994169 1.079603 33 H 3.237592 2.146779 6.238913 12.464894 3.154944 34 H 3.404590 5.158750 1.944740 8.208795 4.549860 35 H 5.119163 6.143972 3.323821 10.963444 6.177379 36 H 6.950959 8.965499 3.352074 7.716726 8.248506 37 H 7.023852 9.229920 4.083977 5.626338 8.233603 38 H 8.256142 10.497954 5.846090 3.487116 9.316360 39 H 6.900995 8.962176 4.903609 3.496357 7.806967 40 H 5.373967 7.444529 2.541417 5.642310 6.486986 41 H 4.296488 4.669850 4.955783 10.749158 4.727248 42 H 7.193496 6.319822 8.315655 14.967980 7.216325 43 H 6.761159 6.119374 7.496750 14.776739 7.023847 44 H 3.261400 3.962375 4.120399 11.067246 4.123373 45 H 2.525079 4.191326 2.826495 9.321782 3.756853 46 H 5.819607 7.114587 3.015714 9.668756 6.863295 47 H 6.745548 7.993877 3.476422 10.557772 7.858103 48 H 6.197752 7.028691 4.195200 11.352835 7.111713 11 12 13 14 15 11 C 0.000000 12 C 2.537788 0.000000 13 C 3.416769 1.562154 0.000000 14 C 4.822264 2.551951 1.575160 0.000000 15 C 5.943598 3.942470 2.589762 1.542468 0.000000 16 C 5.493351 2.990730 2.542202 1.510878 2.495028 17 C 7.259076 4.815597 4.846040 3.930885 4.696986 18 C 6.766034 4.442598 4.311861 3.687396 4.369056 19 C 10.579246 9.078378 8.996652 8.947492 9.289143 20 C 7.520623 5.444666 5.334310 4.953023 5.500454 21 C 8.506632 6.486760 6.579816 6.168441 6.792889 22 C 9.412327 7.578512 7.652547 7.368538 7.909490 23 C 9.446043 7.784749 7.695679 7.570953 7.961159 24 C 8.568343 6.942514 6.664899 6.623906 6.897538 25 C 7.567794 5.734809 5.405330 5.260136 5.587013 26 C 3.344512 2.540225 1.532853 2.557470 3.015709 27 C 3.790555 3.609206 2.544291 3.644775 3.696710 28 C 4.452484 4.751358 3.816106 4.788168 4.673105 29 C 4.749483 5.124933 4.369605 5.152075 5.101056 30 C 4.393896 4.435503 3.864968 4.448039 4.628139 31 C 3.691806 3.147952 2.576581 3.152211 3.611942 32 H 3.141385 4.483244 5.305325 6.718499 7.787171 33 H 1.078633 2.875355 3.603401 4.881014 5.932926 34 H 4.485861 2.708684 1.945337 2.481693 3.095490 35 H 4.907861 2.727143 2.170115 1.090824 2.152358 36 H 8.165102 5.764501 5.900046 4.963678 5.694434 37 H 8.725307 6.628985 6.867199 6.335791 7.071414 38 H 10.240756 8.433332 8.609635 8.296273 8.884829 39 H 8.834911 7.402575 7.006008 7.096619 7.235919 40 H 7.025976 5.252151 4.695128 4.640602 4.820855 41 H 4.090616 3.846331 2.737358 3.886017 3.867203 42 H 5.580820 6.171973 5.451441 6.200352 6.059681 43 H 5.027604 5.116802 4.712934 5.121069 5.329387 44 H 2.733730 1.089157 2.194883 2.805545 4.225463 45 H 3.310343 1.088440 2.179468 2.739927 4.202800 46 H 6.174514 4.280214 2.835979 2.183968 1.090956 47 H 6.876630 4.720798 3.532942 2.172135 1.091729 48 H 5.917259 4.258673 2.852604 2.182607 1.091061 16 17 18 19 20 16 C 0.000000 17 C 2.442850 0.000000 18 C 2.237446 1.370983 0.000000 19 C 7.756640 6.618523 5.709418 0.000000 20 C 3.607078 2.538406 1.473160 4.236336 0.000000 21 C 4.735761 3.031612 2.507268 3.720527 1.404821 22 C 5.993317 4.410353 3.780603 2.454342 2.428388 23 C 6.344407 5.215009 4.280849 1.428580 2.807757 24 C 5.558661 4.951015 3.773023 2.453859 2.428474 25 C 4.173692 3.770425 2.494470 3.721446 1.403970 26 C 3.892703 6.284832 5.800423 10.356949 6.814118 27 C 4.896045 7.269104 6.587257 10.573117 7.406311 28 C 6.147821 8.559866 7.935841 11.901157 8.780687 29 C 6.612501 9.036676 8.598672 12.966722 9.594935 30 C 5.911526 8.273008 8.019245 12.801806 9.154248 31 C 4.573219 6.913948 6.671887 11.568428 7.832240 32 H 6.858435 8.019743 7.204560 9.228262 7.360525 33 H 5.760853 7.667386 7.300054 11.468908 8.197514 34 H 2.440516 4.205357 3.197693 7.150048 3.815962 35 H 2.117120 4.266116 4.338493 9.823358 5.713225 36 H 3.498817 1.078107 2.213995 6.614932 2.943042 37 H 4.843874 2.744344 2.733000 4.582239 2.163279 38 H 6.877690 5.069131 4.650598 2.677844 3.408615 39 H 6.197075 5.887750 4.639702 2.677211 3.408812 40 H 3.799159 4.045525 2.697853 4.590696 2.153087 41 H 4.910764 7.162375 6.304741 9.803944 6.936346 42 H 7.674084 10.101044 9.671318 13.977919 10.660439 43 H 6.559156 8.839428 8.725665 13.701949 9.936125 44 H 3.381667 5.141293 5.040389 9.975380 6.184704 45 H 2.579188 3.958843 3.600279 8.235482 4.565253 46 H 2.786342 4.827688 4.219407 8.608047 5.115489 47 H 2.697803 4.501571 4.409952 9.451913 5.596009 48 H 3.448708 5.728292 5.424974 10.270957 6.549378 21 22 23 24 25 21 C 0.000000 22 C 1.385891 0.000000 23 C 2.414523 1.403950 0.000000 24 C 2.790085 2.427410 1.402639 0.000000 25 C 2.415383 2.790517 2.414833 1.387308 0.000000 26 C 8.090421 9.136138 9.095770 7.984802 6.770017 27 C 8.740525 9.651556 9.411170 8.188177 7.100290 28 C 10.119845 11.030272 10.763488 9.516862 8.453516 29 C 10.901064 11.910542 11.766934 10.571414 9.426865 30 C 10.396980 11.507453 11.526460 10.423736 9.188884 31 C 9.048296 10.183099 10.264810 9.215272 7.948566 32 H 8.113737 8.607778 8.407508 7.676459 7.124956 33 H 9.217117 10.204038 10.286704 9.385067 8.306461 34 H 5.146087 6.044566 5.897253 4.780441 3.586507 35 H 6.817291 8.089636 8.423208 7.564283 6.186854 36 H 2.934651 4.256509 5.283396 5.294799 4.297511 37 H 1.082736 2.130003 3.388995 3.872615 3.402731 38 H 2.144920 1.082665 2.159076 3.408799 3.873162 39 H 3.872880 3.408979 2.157741 1.082798 2.146389 40 H 3.396681 3.872164 3.393808 2.139364 1.081655 41 H 8.285650 9.082257 8.712577 7.440506 6.454216 42 H 11.974178 12.971999 12.798277 11.581476 10.459278 43 H 11.135150 12.297776 12.397774 11.338440 10.070459 44 H 7.150479 8.322059 8.650571 7.874776 6.627064 45 H 5.505605 6.615285 6.925498 6.206120 5.009207 46 H 6.473053 7.461338 7.343204 6.184398 4.954301 47 H 6.794617 7.951276 8.109356 7.142844 5.831037 48 H 7.856269 8.960758 8.964910 7.850976 6.567769 26 27 28 29 30 26 C 0.000000 27 C 1.398767 0.000000 28 C 2.408875 1.384139 0.000000 29 C 2.836832 2.433316 1.383969 0.000000 30 C 2.450417 2.788000 2.376552 1.392397 0.000000 31 C 1.396230 2.376816 2.712353 2.395264 1.384454 32 H 5.719230 5.744097 6.559568 7.296425 7.276977 33 H 3.169356 3.708137 4.121054 4.114745 3.622773 34 H 3.209150 3.611453 4.992764 5.888755 5.653207 35 H 2.793074 4.075875 5.035548 5.106222 4.150825 36 H 7.334667 8.341948 9.627879 10.074320 9.265809 37 H 8.393283 9.184845 10.553219 11.223677 10.595738 38 H 10.111770 10.672634 12.054621 12.907123 12.458599 39 H 8.205572 8.225086 9.498249 10.642111 10.635599 40 H 5.953790 6.168743 7.497260 8.516487 8.368959 41 H 2.150516 1.080233 2.142896 3.403493 3.868044 42 H 3.918762 3.408532 2.149238 1.082105 2.164083 43 H 3.415704 3.869971 3.372819 2.162453 1.082479 44 H 2.781349 4.035506 4.982244 5.057980 4.122767 45 H 3.478169 4.499909 5.727991 6.171214 5.472986 46 H 3.352086 3.692536 4.749750 5.440122 5.213674 47 H 4.020765 4.758799 5.656416 5.963164 5.390960 48 H 2.682452 3.234075 3.952731 4.238870 3.825574 31 32 33 34 35 31 C 0.000000 32 H 6.534162 0.000000 33 H 3.109993 4.167708 0.000000 34 H 4.456951 5.198520 5.035330 0.000000 35 H 2.877207 7.161408 4.770860 3.483120 0.000000 36 H 7.908119 8.803742 8.580812 5.246062 5.204722 37 H 9.222177 8.518466 9.378361 5.671194 6.831816 38 H 11.117325 9.340515 11.040135 7.064137 8.954691 39 H 9.504925 7.776049 9.670945 5.065688 8.100340 40 H 7.188691 6.780226 7.720956 2.808062 5.651030 41 H 3.365856 5.436980 4.272432 3.167716 4.552117 42 H 3.387578 8.075892 4.882608 6.939047 6.112424 43 H 2.136381 8.045821 4.118405 6.576588 4.622321 44 H 2.871272 5.155705 2.710893 3.677381 2.534171 45 H 4.144539 4.604200 3.806378 2.592310 3.014805 46 H 4.249297 7.636709 6.309952 2.696039 3.065893 47 H 4.417532 8.730318 6.833492 3.904416 2.497115 48 H 3.044617 8.028547 5.744561 3.767981 2.478239 36 37 38 39 40 36 H 0.000000 37 H 2.313576 0.000000 38 H 4.711817 2.450872 0.000000 39 H 6.306787 4.955386 4.304274 0.000000 40 H 4.772905 4.300382 4.954815 2.465731 0.000000 41 H 8.236522 8.838873 10.124084 7.377913 5.480537 42 H 11.135127 12.303790 13.974449 11.610017 9.528021 43 H 9.783792 11.252880 13.219128 11.600985 9.290104 44 H 6.021817 7.152746 9.124371 8.394244 6.189284 45 H 4.855815 5.598879 7.427774 6.776361 4.697355 46 H 5.837334 6.908275 8.483194 6.407208 4.081184 47 H 5.391473 6.981049 8.876632 7.558389 5.180793 48 H 6.722028 8.136100 9.946375 8.114025 5.736604 41 42 43 44 45 41 H 0.000000 42 H 4.287160 0.000000 43 H 4.950142 2.519664 0.000000 44 H 4.512569 6.058824 4.602685 0.000000 45 H 4.569181 7.229588 6.129788 1.765494 0.000000 46 H 3.558743 6.386830 6.036369 4.795492 4.460640 47 H 4.947839 6.871855 5.955966 4.886679 4.839060 48 H 3.618407 5.130781 4.505323 4.414027 4.755403 46 47 48 46 H 0.000000 47 H 1.770585 0.000000 48 H 1.772523 1.767004 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): 0.2256435 0.0706132 0.0648892 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 3100.8249694664 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.02D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.37D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-74642.chk" B after Tr= -0.016048 0.000938 0.001509 Rot= 1.000000 0.000038 -0.000166 0.000387 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= 40914747. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 97. Iteration 1 A*A^-1 deviation from orthogonality is 2.93D-15 for 1736 1446. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 97. Iteration 1 A^-1*A deviation from orthogonality is 2.58D-15 for 2948 2785. Error on total polarization charges = 0.02174 SCF Done: E(RB3LYP) = -1795.82637985 A.U. after 11 cycles NFock= 11 Conv=0.59D-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 -0.000098497 -0.000107114 0.000009379 2 9 -0.000004825 -0.000012673 -0.000017512 3 9 0.000004749 -0.000004705 0.000014154 4 8 -0.000003665 -0.000126825 0.000228513 5 7 0.000234196 0.000074827 0.000033000 6 7 -0.000004171 -0.000111093 0.000088557 7 7 0.000013218 0.000119602 -0.000120765 8 7 0.000093975 -0.000017098 -0.000099560 9 7 0.000225097 -0.000259212 -0.000106512 10 6 -0.000192865 -0.000084086 -0.000023359 11 6 0.000071601 0.000079659 -0.000032468 12 6 -0.000070470 0.000033791 0.000045628 13 6 0.000065849 0.000029014 -0.000028651 14 6 -0.000219279 -0.000001026 -0.000027828 15 6 0.000061916 -0.000002362 -0.000015051 16 6 0.000106048 0.000104710 0.000055573 17 6 0.000026582 0.000147708 0.000004120 18 6 -0.000042133 -0.000052819 -0.000075766 19 6 -0.000412623 0.000480258 0.000282360 20 6 -0.000049529 0.000007184 -0.000041941 21 6 -0.000021779 0.000008729 0.000092402 22 6 -0.000054961 -0.000010474 0.000178178 23 6 0.000175829 -0.000189117 -0.000264507 24 6 0.000058950 -0.000037689 -0.000065408 25 6 0.000113450 0.000001057 -0.000047609 26 6 -0.000049491 0.000072614 -0.000011525 27 6 -0.000055348 0.000041312 -0.000002980 28 6 0.000097230 -0.000029378 -0.000035007 29 6 -0.000125693 0.000025908 0.000070183 30 6 0.000013471 0.000011248 -0.000051827 31 6 0.000044095 -0.000063276 0.000003797 32 1 -0.000025815 -0.000013639 -0.000012131 33 1 0.000000140 -0.000011126 0.000047955 34 1 0.000038687 0.000002883 -0.000043487 35 1 -0.000002879 -0.000077126 0.000035387 36 1 -0.000002320 0.000039716 0.000003453 37 1 0.000024974 -0.000045446 0.000011389 38 1 -0.000032796 0.000009390 -0.000013187 39 1 -0.000012185 0.000001397 -0.000033290 40 1 0.000005430 -0.000008769 0.000020365 41 1 0.000006486 -0.000012286 -0.000023552 42 1 -0.000004369 0.000009118 -0.000018351 43 1 0.000022411 -0.000001212 -0.000007844 44 1 0.000035282 -0.000059889 0.000042921 45 1 -0.000036041 0.000011480 -0.000055154 46 1 -0.000020022 -0.000024258 -0.000007041 47 1 0.000015894 0.000038378 0.000003894 48 1 -0.000013806 0.000012717 0.000011110 ------------------------------------------------------------------- Cartesian Forces: Max 0.000480258 RMS 0.000095525 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000583182 RMS 0.000061403 Search for a local minimum. Step number 8 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -6.06D-07 DEPred=-3.80D-06 R= 1.59D-01 Trust test= 1.59D-01 RLast= 3.14D-02 DXMaxT set to 4.23D-01 ITU= 0 1 0 1 0 -1 1 0 Eigenvalues --- 0.00142 0.00232 0.00275 0.00665 0.00784 Eigenvalues --- 0.00931 0.01053 0.01246 0.01520 0.01555 Eigenvalues --- 0.01701 0.01761 0.01771 0.01928 0.02051 Eigenvalues --- 0.02056 0.02115 0.02118 0.02128 0.02151 Eigenvalues --- 0.02157 0.02159 0.02170 0.02184 0.02188 Eigenvalues --- 0.02196 0.02206 0.02229 0.02236 0.02255 Eigenvalues --- 0.02268 0.02285 0.02351 0.02421 0.02482 Eigenvalues --- 0.02572 0.02811 0.04302 0.04380 0.04963 Eigenvalues --- 0.05335 0.05394 0.05472 0.05584 0.05900 Eigenvalues --- 0.06431 0.07110 0.07952 0.09687 0.12832 Eigenvalues --- 0.15598 0.15900 0.15998 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16012 0.16025 0.16177 0.16297 0.17999 Eigenvalues --- 0.18123 0.19454 0.20714 0.21974 0.22017 Eigenvalues --- 0.22368 0.22868 0.23217 0.23568 0.23717 Eigenvalues --- 0.24125 0.24343 0.24657 0.24899 0.24992 Eigenvalues --- 0.24999 0.25006 0.25224 0.25500 0.25793 Eigenvalues --- 0.26599 0.27047 0.28341 0.28826 0.29297 Eigenvalues --- 0.29883 0.32205 0.32965 0.34575 0.34691 Eigenvalues --- 0.34749 0.34841 0.34988 0.35195 0.35398 Eigenvalues --- 0.35623 0.35626 0.35648 0.35682 0.35732 Eigenvalues --- 0.35788 0.35937 0.36138 0.36239 0.36389 Eigenvalues --- 0.37295 0.37620 0.41168 0.41507 0.41964 Eigenvalues --- 0.42171 0.42775 0.43360 0.45180 0.46062 Eigenvalues --- 0.46255 0.46418 0.46695 0.46916 0.46988 Eigenvalues --- 0.47875 0.48196 0.48836 0.49223 0.50594 Eigenvalues --- 0.51247 0.51807 0.53280 0.54046 0.58913 Eigenvalues --- 0.63129 0.64249 1.31143 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 1 RFO step: Lambda=-1.09883971D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.89920 0.73818 -0.18379 -0.24421 -0.07697 RFO-DIIS coefs: -0.03624 -0.05514 -0.04103 Iteration 1 RMS(Cart)= 0.00518051 RMS(Int)= 0.00000915 Iteration 2 RMS(Cart)= 0.00001389 RMS(Int)= 0.00000123 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000123 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30523 0.00004 -0.00082 0.00043 -0.00040 3.30484 R2 3.25933 -0.00005 0.00014 -0.00018 -0.00004 3.25929 R3 2.58389 -0.00001 0.00007 -0.00001 0.00006 2.58395 R4 2.57293 -0.00000 0.00031 -0.00029 0.00002 2.57295 R5 2.67854 0.00014 0.00004 -0.00008 -0.00004 2.67850 R6 1.84498 -0.00005 0.00011 -0.00019 -0.00008 1.84490 R7 2.57125 -0.00009 -0.00011 0.00003 -0.00007 2.57118 R8 2.54838 0.00007 -0.00004 0.00013 0.00008 2.54846 R9 2.75247 0.00011 -0.00037 0.00030 -0.00007 2.75240 R10 2.49770 -0.00004 0.00013 -0.00006 0.00006 2.49776 R11 2.57348 0.00009 -0.00025 0.00018 -0.00007 2.57341 R12 2.50276 -0.00009 -0.00007 -0.00001 -0.00008 2.50269 R13 2.46265 -0.00001 0.00016 -0.00003 0.00013 2.46278 R14 2.61599 -0.00001 -0.00017 0.00012 -0.00005 2.61594 R15 2.18591 0.00020 -0.00018 0.00015 -0.00003 2.18588 R16 2.04015 -0.00003 0.00002 -0.00003 -0.00000 2.04015 R17 2.03832 -0.00004 0.00014 -0.00013 0.00001 2.03833 R18 2.95204 0.00004 -0.00058 0.00055 -0.00002 2.95202 R19 2.05821 -0.00007 0.00027 -0.00027 -0.00000 2.05821 R20 2.05685 -0.00005 0.00033 -0.00028 0.00005 2.05691 R21 2.97662 0.00004 -0.00091 0.00078 -0.00013 2.97649 R22 2.89667 0.00008 -0.00030 0.00046 0.00017 2.89684 R23 2.91484 -0.00001 0.00009 -0.00009 0.00000 2.91484 R24 2.85515 -0.00011 -0.00031 0.00018 -0.00013 2.85502 R25 2.06136 -0.00005 0.00031 -0.00033 -0.00002 2.06134 R26 2.06161 -0.00000 0.00002 -0.00002 -0.00000 2.06161 R27 2.06307 -0.00003 0.00015 -0.00017 -0.00002 2.06305 R28 2.06181 -0.00001 -0.00006 0.00008 0.00002 2.06183 R29 2.59078 0.00004 0.00015 -0.00004 0.00011 2.59089 R30 2.03733 -0.00000 -0.00005 0.00003 -0.00001 2.03731 R31 2.78387 0.00004 -0.00001 0.00005 0.00003 2.78390 R32 2.69963 -0.00012 0.00039 -0.00039 -0.00001 2.69962 R33 2.65473 0.00012 -0.00028 0.00035 0.00007 2.65480 R34 2.65312 0.00012 -0.00045 0.00048 0.00003 2.65315 R35 2.61896 -0.00003 0.00008 -0.00019 -0.00011 2.61884 R36 2.04607 -0.00003 0.00005 -0.00009 -0.00003 2.04604 R37 2.65308 0.00009 -0.00037 0.00043 0.00006 2.65314 R38 2.04594 -0.00001 0.00000 0.00002 0.00002 2.04596 R39 2.65060 0.00008 -0.00027 0.00025 -0.00002 2.65058 R40 2.62163 -0.00002 0.00019 -0.00020 -0.00002 2.62161 R41 2.04619 0.00000 -0.00003 0.00006 0.00003 2.04622 R42 2.04403 -0.00002 0.00002 -0.00005 -0.00003 2.04400 R43 2.64329 0.00001 -0.00005 0.00001 -0.00004 2.64325 R44 2.63849 -0.00002 0.00002 0.00006 0.00008 2.63857 R45 2.61564 0.00001 -0.00008 0.00012 0.00004 2.61568 R46 2.04134 0.00000 -0.00003 0.00001 -0.00002 2.04132 R47 2.61532 0.00005 -0.00025 0.00019 -0.00005 2.61527 R48 2.63125 -0.00008 0.00033 -0.00029 0.00004 2.63129 R49 2.04488 0.00002 -0.00009 0.00008 -0.00001 2.04487 R50 2.61624 0.00002 -0.00009 0.00002 -0.00006 2.61617 R51 2.04559 -0.00001 0.00005 -0.00004 0.00001 2.04559 A1 1.55978 -0.00006 -0.00005 0.00007 0.00003 1.55981 A2 1.87236 0.00007 0.00064 -0.00041 0.00022 1.87258 A3 1.90584 0.00009 0.00014 -0.00011 0.00003 1.90586 A4 2.11663 -0.00009 0.00069 -0.00021 0.00047 2.11710 A5 2.26069 -0.00000 -0.00083 0.00032 -0.00051 2.26018 A6 1.79577 -0.00014 -0.00033 0.00026 -0.00007 1.79570 A7 1.79359 -0.00012 -0.00019 0.00018 -0.00001 1.79358 A8 1.96674 -0.00009 0.00011 -0.00023 -0.00012 1.96662 A9 2.00162 0.00016 0.00033 -0.00027 0.00006 2.00168 A10 2.12623 -0.00009 -0.00021 0.00010 -0.00011 2.12612 A11 2.15531 -0.00007 -0.00012 0.00017 0.00005 2.15536 A12 1.92796 0.00001 0.00005 -0.00006 -0.00001 1.92795 A13 2.15094 -0.00003 0.00050 -0.00038 0.00012 2.15106 A14 2.20423 0.00001 -0.00054 0.00044 -0.00010 2.20413 A15 1.98723 0.00000 0.00033 -0.00002 0.00031 1.98754 A16 1.89125 0.00001 -0.00100 0.00070 -0.00030 1.89095 A17 1.85468 0.00002 0.00025 0.00015 0.00040 1.85507 A18 1.92834 0.00001 -0.00023 0.00006 -0.00017 1.92817 A19 1.90799 -0.00003 0.00012 -0.00027 -0.00016 1.90783 A20 1.89087 -0.00002 0.00057 -0.00065 -0.00008 1.89079 A21 1.91400 -0.00004 -0.00026 0.00019 -0.00007 1.91393 A22 1.92491 -0.00005 0.00040 -0.00062 -0.00023 1.92468 A23 1.86678 0.00008 0.00014 0.00002 0.00016 1.86694 A24 1.90000 0.00004 -0.00039 0.00041 0.00002 1.90002 A25 1.92538 0.00000 0.00025 -0.00006 0.00019 1.92557 A26 1.93274 -0.00003 -0.00012 0.00005 -0.00007 1.93266 A27 1.96060 0.00002 0.00049 -0.00058 -0.00009 1.96050 A28 1.93578 -0.00018 -0.00021 -0.00017 -0.00038 1.93540 A29 1.87776 0.00009 -0.00064 0.00090 0.00026 1.87802 A30 1.91281 0.00010 -0.00078 0.00075 -0.00003 1.91277 A31 1.89236 -0.00005 0.00049 -0.00043 0.00006 1.89242 A32 1.88207 0.00002 0.00070 -0.00048 0.00021 1.88229 A33 1.93548 0.00005 -0.00029 0.00024 -0.00005 1.93543 A34 1.91835 -0.00004 0.00033 -0.00035 -0.00002 1.91832 A35 1.93348 -0.00002 0.00011 -0.00004 0.00007 1.93355 A36 1.89239 -0.00000 -0.00010 0.00007 -0.00003 1.89236 A37 1.89628 0.00000 -0.00023 0.00019 -0.00004 1.89624 A38 1.88666 0.00001 0.00017 -0.00010 0.00007 1.88673 A39 1.97958 0.00010 0.00017 -0.00003 0.00014 1.97972 A40 2.13723 0.00002 0.00089 -0.00028 0.00061 2.13784 A41 2.16612 -0.00011 -0.00105 0.00033 -0.00073 2.16539 A42 1.93074 0.00004 0.00013 -0.00017 -0.00004 1.93070 A43 2.10100 -0.00004 -0.00028 0.00008 -0.00020 2.10081 A44 2.25126 -0.00000 0.00013 0.00011 0.00025 2.25151 A45 1.98785 0.00002 -0.00034 0.00034 0.00000 1.98785 A46 2.09014 0.00000 0.00005 -0.00012 -0.00007 2.09007 A47 2.20508 -0.00002 0.00030 -0.00023 0.00007 2.20515 A48 2.11492 -0.00001 0.00018 -0.00012 0.00006 2.11499 A49 2.09797 0.00000 0.00017 -0.00015 0.00002 2.09799 A50 2.07029 0.00001 -0.00036 0.00027 -0.00008 2.07021 A51 2.11106 0.00001 0.00022 -0.00014 0.00007 2.11113 A52 2.09929 0.00003 -0.00018 0.00033 0.00015 2.09945 A53 2.07273 -0.00004 -0.00004 -0.00018 -0.00022 2.07251 A54 2.09215 -0.00006 0.00031 -0.00031 0.00000 2.09215 A55 2.09723 -0.00001 0.00022 -0.00024 -0.00002 2.09721 A56 2.09377 0.00007 -0.00053 0.00055 0.00002 2.09379 A57 2.09619 -0.00015 0.00025 -0.00037 -0.00011 2.09608 A58 2.09711 0.00006 0.00041 -0.00025 0.00016 2.09727 A59 2.08989 0.00009 -0.00067 0.00062 -0.00005 2.08984 A60 2.09247 -0.00005 0.00048 -0.00043 0.00005 2.09252 A61 2.09334 0.00006 -0.00054 0.00054 -0.00000 2.09334 A62 2.09737 -0.00001 0.00006 -0.00011 -0.00005 2.09733 A63 2.11048 -0.00000 0.00002 -0.00001 0.00001 2.11049 A64 2.08532 0.00001 -0.00018 0.00022 0.00004 2.08536 A65 2.08736 -0.00001 0.00016 -0.00021 -0.00005 2.08731 A66 2.10063 0.00004 0.00008 -0.00004 0.00003 2.10066 A67 2.14909 0.00000 -0.00034 0.00032 -0.00002 2.14907 A68 2.03342 -0.00004 0.00026 -0.00027 -0.00001 2.03341 A69 2.09267 0.00003 -0.00032 0.00027 -0.00006 2.09261 A70 2.09068 0.00001 0.00003 -0.00007 -0.00005 2.09064 A71 2.09984 -0.00004 0.00030 -0.00020 0.00010 2.09994 A72 2.06430 -0.00000 -0.00011 0.00010 -0.00001 2.06429 A73 2.07114 0.00004 -0.00026 0.00020 -0.00005 2.07108 A74 2.14775 -0.00004 0.00037 -0.00030 0.00007 2.14781 A75 2.05493 0.00002 -0.00019 0.00019 -0.00001 2.05493 A76 2.10806 -0.00000 0.00009 -0.00012 -0.00003 2.10803 A77 2.12019 -0.00002 0.00011 -0.00007 0.00003 2.12023 A78 2.08070 -0.00000 0.00003 -0.00007 -0.00004 2.08066 A79 2.11693 -0.00002 0.00013 -0.00009 0.00004 2.11696 A80 2.08556 0.00002 -0.00015 0.00016 0.00000 2.08556 A81 2.08229 -0.00000 -0.00016 0.00012 -0.00003 2.08226 A82 2.04399 -0.00003 0.00030 -0.00031 -0.00001 2.04398 A83 2.15690 0.00004 -0.00014 0.00019 0.00005 2.15695 A84 3.13496 0.00058 0.00207 0.00676 0.00883 3.14379 A85 3.13869 0.00024 0.00204 0.00040 0.00244 3.14113 D1 -0.00175 0.00006 0.00179 -0.00225 -0.00045 -0.00220 D2 3.11681 0.00004 0.00143 -0.00113 0.00030 3.11711 D3 0.00823 -0.00007 -0.00192 0.00203 0.00011 0.00833 D4 -3.11493 -0.00003 -0.00121 0.00092 -0.00029 -3.11522 D5 1.31922 -0.00001 0.00382 -0.00111 0.00271 1.32193 D6 -0.77302 0.00000 0.00423 -0.00136 0.00287 -0.77014 D7 -2.87599 0.00002 0.00406 -0.00107 0.00300 -2.87299 D8 -0.00386 -0.00000 -0.00039 0.00024 -0.00015 -0.00401 D9 -3.13883 0.00000 0.00149 0.00010 0.00159 -3.13723 D10 0.00368 0.00000 0.00034 -0.00006 0.00028 0.00396 D11 -3.12754 0.00001 -0.00059 0.00044 -0.00015 -3.12769 D12 3.13793 -0.00000 -0.00175 0.00010 -0.00164 3.13629 D13 0.00671 0.00001 -0.00267 0.00059 -0.00208 0.00464 D14 -1.62329 0.00003 0.00327 0.00038 0.00365 -1.61964 D15 2.50673 0.00000 0.00408 -0.00021 0.00387 2.51060 D16 0.47791 0.00001 0.00378 0.00013 0.00391 0.48182 D17 1.52642 0.00004 0.00557 0.00020 0.00577 1.53219 D18 -0.62675 0.00001 0.00638 -0.00039 0.00600 -0.62075 D19 -2.65557 0.00002 0.00608 -0.00004 0.00604 -2.64953 D20 0.00291 -0.00000 0.00033 -0.00035 -0.00003 0.00289 D21 3.13724 0.00000 0.00021 -0.00010 0.00011 3.13735 D22 -0.00080 0.00000 -0.00013 0.00032 0.00019 -0.00062 D23 -3.13499 -0.00000 -0.00001 0.00006 0.00005 -3.13495 D24 -0.00177 -0.00000 -0.00013 -0.00014 -0.00027 -0.00204 D25 3.12906 -0.00001 0.00084 -0.00067 0.00018 3.12924 D26 -0.00526 -0.00003 -0.00115 0.00182 0.00067 -0.00459 D27 -3.12338 -0.00002 -0.00081 0.00069 -0.00011 -3.12349 D28 0.01195 -0.00003 -0.00039 -0.00021 -0.00060 0.01136 D29 3.13800 -0.00001 0.00036 -0.00100 -0.00064 3.13737 D30 0.95296 0.00004 0.00131 -0.00018 0.00113 0.95410 D31 3.06035 -0.00003 0.00139 -0.00057 0.00082 3.06118 D32 -1.09875 -0.00004 0.00115 -0.00028 0.00086 -1.09788 D33 3.08582 0.00007 0.00007 0.00077 0.00084 3.08666 D34 -1.08997 -0.00000 0.00015 0.00038 0.00053 -1.08944 D35 1.03411 -0.00001 -0.00010 0.00067 0.00057 1.03468 D36 -1.11803 0.00004 0.00071 -0.00017 0.00054 -1.11749 D37 0.98937 -0.00003 0.00079 -0.00056 0.00023 0.98959 D38 3.11345 -0.00004 0.00054 -0.00027 0.00027 3.11372 D39 -1.09164 -0.00006 0.00099 -0.00067 0.00031 -1.09133 D40 1.05569 -0.00004 0.00016 -0.00024 -0.00008 1.05561 D41 3.11020 -0.00006 0.00050 -0.00038 0.00012 3.11032 D42 3.09087 0.00000 0.00132 -0.00079 0.00053 3.09140 D43 -1.04498 0.00002 0.00049 -0.00035 0.00014 -1.04484 D44 1.00952 0.00000 0.00084 -0.00050 0.00034 1.00986 D45 0.97127 -0.00000 0.00134 -0.00101 0.00032 0.97159 D46 3.11860 0.00001 0.00051 -0.00058 -0.00007 3.11853 D47 -1.11008 -0.00001 0.00085 -0.00072 0.00013 -1.10995 D48 -0.01384 -0.00002 -0.00097 -0.00053 -0.00150 -0.01534 D49 3.13767 -0.00004 -0.00019 -0.00179 -0.00197 3.13570 D50 2.06679 -0.00002 -0.00106 -0.00032 -0.00138 2.06541 D51 -1.06488 -0.00004 -0.00028 -0.00157 -0.00186 -1.06673 D52 -2.11181 0.00001 -0.00147 0.00019 -0.00128 -2.11309 D53 1.03970 -0.00001 -0.00069 -0.00107 -0.00175 1.03795 D54 1.03338 -0.00006 -0.00190 0.00167 -0.00022 1.03315 D55 3.12562 -0.00006 -0.00198 0.00168 -0.00031 3.12532 D56 -1.07372 -0.00009 -0.00149 0.00131 -0.00019 -1.07390 D57 -1.12681 0.00007 -0.00140 0.00175 0.00035 -1.12645 D58 0.96543 0.00007 -0.00148 0.00175 0.00027 0.96571 D59 3.04928 0.00005 -0.00099 0.00138 0.00039 3.04967 D60 3.10616 0.00002 -0.00207 0.00215 0.00008 3.10625 D61 -1.08478 0.00002 -0.00216 0.00216 -0.00000 -1.08478 D62 0.99907 -0.00000 -0.00167 0.00179 0.00012 0.99919 D63 2.32824 0.00002 -0.00471 0.00035 -0.00436 2.32388 D64 -0.83888 0.00001 -0.00509 0.00158 -0.00351 -0.84240 D65 -1.78028 0.00000 -0.00479 0.00003 -0.00476 -1.78504 D66 1.33579 -0.00001 -0.00517 0.00125 -0.00392 1.33187 D67 0.27636 0.00001 -0.00423 -0.00035 -0.00458 0.27178 D68 -2.89076 -0.00001 -0.00462 0.00088 -0.00374 -2.89450 D69 -0.01300 0.00007 0.00173 -0.00149 0.00024 -0.01276 D70 -3.13785 0.00005 0.00092 -0.00064 0.00029 -3.13756 D71 3.10813 0.00003 0.00094 -0.00026 0.00067 3.10881 D72 -0.01671 0.00000 0.00013 0.00059 0.00072 -0.01599 D73 2.87847 0.00004 0.00412 0.00290 0.00703 2.88550 D74 -0.26611 0.00004 0.00424 0.00264 0.00688 -0.25923 D75 -0.28076 0.00006 0.00497 0.00201 0.00698 -0.27378 D76 2.85785 0.00006 0.00509 0.00174 0.00684 2.86468 D77 3.12915 0.00000 0.00034 -0.00018 0.00016 3.12930 D78 -0.02808 0.00001 0.00009 0.00048 0.00057 -0.02751 D79 -0.00950 0.00000 0.00022 0.00008 0.00030 -0.00921 D80 3.11646 0.00001 -0.00003 0.00074 0.00071 3.11717 D81 -3.13114 -0.00000 -0.00024 0.00009 -0.00015 -3.13129 D82 0.00247 -0.00000 -0.00007 0.00001 -0.00006 0.00241 D83 0.00754 -0.00000 -0.00012 -0.00017 -0.00029 0.00725 D84 3.14114 -0.00000 0.00005 -0.00025 -0.00020 3.14094 D85 0.00532 0.00001 -0.00017 0.00009 -0.00008 0.00524 D86 3.13844 0.00000 -0.00023 0.00032 0.00009 3.13854 D87 -3.12088 -0.00001 0.00008 -0.00057 -0.00049 -3.12137 D88 0.01224 -0.00001 0.00002 -0.00034 -0.00032 0.01193 D89 3.14012 -0.00001 -0.00011 0.00007 -0.00004 3.14008 D90 0.00098 -0.00001 0.00001 -0.00016 -0.00015 0.00083 D91 0.00698 -0.00001 -0.00006 -0.00016 -0.00021 0.00676 D92 -3.13216 -0.00001 0.00007 -0.00039 -0.00032 -3.13248 D93 3.14114 0.00001 0.00021 -0.00016 0.00005 3.14119 D94 0.00232 0.00001 -0.00007 0.00004 -0.00003 0.00229 D95 -0.00291 0.00001 0.00008 0.00007 0.00016 -0.00276 D96 3.14146 0.00001 -0.00020 0.00028 0.00008 3.14154 D97 -0.00142 -0.00000 -0.00003 0.00009 0.00006 -0.00136 D98 -3.13502 -0.00000 -0.00020 0.00017 -0.00003 -3.13505 D99 3.13738 0.00000 0.00025 -0.00011 0.00014 3.13753 D100 0.00379 0.00000 0.00008 -0.00003 0.00005 0.00384 D101 -3.13311 -0.00000 0.00015 -0.00047 -0.00033 -3.13343 D102 0.01041 -0.00000 -0.00006 -0.00031 -0.00037 0.01004 D103 -0.00080 0.00001 -0.00059 0.00071 0.00012 -0.00068 D104 -3.14047 0.00001 -0.00080 0.00087 0.00007 -3.14040 D105 -0.00672 -0.00000 -0.00065 0.00107 0.00042 -0.00630 D106 3.13433 0.00001 0.00005 0.00029 0.00034 3.13466 D107 -3.13875 -0.00002 0.00011 -0.00015 -0.00004 -3.13879 D108 0.00230 -0.00001 0.00080 -0.00092 -0.00012 0.00218 D109 3.14072 -0.00000 0.00018 -0.00021 -0.00003 3.14069 D110 -0.00087 -0.00001 0.00013 -0.00017 -0.00004 -0.00092 D111 -0.00280 -0.00001 0.00039 -0.00037 0.00002 -0.00278 D112 3.13878 -0.00001 0.00034 -0.00033 0.00000 3.13879 D113 -3.14048 -0.00000 0.00013 -0.00018 -0.00005 -3.14053 D114 0.00108 -0.00000 0.00008 -0.00006 0.00002 0.00110 D115 0.00112 0.00000 0.00018 -0.00022 -0.00004 0.00108 D116 -3.14051 0.00000 0.00013 -0.00009 0.00003 -3.14048 D117 0.00033 -0.00000 0.00001 0.00003 0.00004 0.00037 D118 -3.14074 0.00000 0.00007 0.00002 0.00009 -3.14065 D119 -3.14122 -0.00000 0.00006 -0.00009 -0.00003 -3.14126 D120 0.00089 0.00000 0.00012 -0.00010 0.00002 0.00091 D121 3.13896 0.00001 0.00016 -0.00020 -0.00004 3.13892 D122 -0.00210 0.00000 -0.00052 0.00056 0.00004 -0.00206 D123 -0.00314 0.00001 0.00010 -0.00019 -0.00009 -0.00323 D124 3.13898 0.00000 -0.00058 0.00057 -0.00001 3.13897 Item Value Threshold Converged? Maximum Force 0.000583 0.000450 NO RMS Force 0.000061 0.000300 YES Maximum Displacement 0.024168 0.001800 NO RMS Displacement 0.005179 0.001200 NO Predicted change in Energy=-4.800027D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.937874 8.061106 6.755844 2 9 0 -1.994382 10.800788 2.725869 3 9 0 2.432166 9.286509 -0.051651 4 8 0 1.113099 8.455655 4.493354 5 7 0 1.102223 11.299196 5.061497 6 7 0 2.113052 11.115408 5.953518 7 7 0 2.616006 12.799724 4.533936 8 7 0 -0.480801 7.371902 6.516675 9 7 0 3.727328 4.036861 11.955856 10 6 0 2.993253 12.033950 5.594951 11 6 0 1.424140 12.309724 4.228493 12 6 0 -0.100928 10.479307 5.101761 13 6 0 -0.038887 9.219672 4.179937 14 6 0 -1.340489 8.361092 4.402588 15 6 0 -1.395570 7.129235 3.475925 16 6 0 -1.453489 7.917472 5.842373 17 6 0 -2.154366 7.330652 8.107614 18 6 0 -0.849182 7.036384 7.808184 19 6 0 2.955254 4.544991 11.260372 20 6 0 0.131509 6.403572 8.707098 21 6 0 -0.094463 6.326766 10.091535 22 6 0 0.824495 5.717596 10.931155 23 6 0 2.003796 5.172396 10.399023 24 6 0 2.244940 5.248830 9.019396 25 6 0 1.316901 5.858937 8.188065 26 6 0 0.089179 9.640278 2.711401 27 6 0 1.213282 9.270606 1.965592 28 6 0 1.323625 9.663796 0.643047 29 6 0 0.361255 10.420405 -0.002457 30 6 0 -0.763848 10.796682 0.726505 31 6 0 -0.873682 10.404980 2.049805 32 1 0 3.929999 12.159085 6.116856 33 1 0 0.775337 12.654682 3.438861 34 1 0 0.929706 7.983083 5.327719 35 1 0 -2.197778 8.998053 4.180760 36 1 0 -2.698435 7.149736 9.020608 37 1 0 -0.988726 6.757885 10.523634 38 1 0 0.638595 5.668145 11.996606 39 1 0 3.153424 4.829472 8.605532 40 1 0 1.504907 5.909796 7.124105 41 1 0 1.990689 8.677657 2.424863 42 1 0 0.484909 10.706563 -1.038683 43 1 0 -1.552275 11.387807 0.278486 44 1 0 -0.951358 11.105245 4.834870 45 1 0 -0.220121 10.162710 6.136324 46 1 0 -0.534059 6.480295 3.639813 47 1 0 -2.302702 6.555085 3.674196 48 1 0 -1.409013 7.433238 2.428148 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.963541 0.000000 3 F 8.756765 5.440771 0.000000 4 O 4.656706 4.275522 4.804927 0.000000 5 N 5.447791 3.910567 5.653666 2.899764 0.000000 6 N 5.956873 5.233327 6.285599 3.194725 1.360608 7 N 7.631315 5.340462 5.779627 4.596881 2.195778 8 N 2.563086 5.330891 7.435994 2.794435 4.477405 9 N 9.362669 12.793801 13.168769 9.058083 10.352047 10 C 7.232526 5.884626 6.304551 4.189593 2.097720 11 C 6.592832 4.027538 5.336251 3.875661 1.348589 12 C 4.078230 3.055058 5.864894 2.437045 1.456506 13 C 4.047432 2.904858 4.900704 1.417400 2.530553 14 C 2.859973 3.031679 5.910124 2.457087 3.877301 15 C 3.742319 3.794926 5.634642 3.014626 5.112884 16 C 1.748844 4.280032 7.191112 2.949045 4.310162 17 C 1.724740 6.405515 9.562178 5.000483 5.969384 18 C 2.553450 6.427453 8.809501 4.105238 5.433585 19 C 8.208702 11.682107 12.276705 8.029904 9.353024 20 C 3.996988 7.722048 9.503685 4.788549 6.180601 21 C 4.713783 8.824942 10.864076 6.109829 7.173451 22 C 6.089390 10.055428 11.659493 7.001824 8.104584 23 C 6.785093 10.321895 11.239484 6.815428 8.175555 24 C 6.316179 9.402370 9.930851 5.661258 7.319679 25 C 5.000391 8.076019 8.993609 4.520550 6.278371 26 C 5.292859 2.384999 3.639944 2.372151 3.049790 27 C 6.453022 3.634362 2.356947 2.657774 3.702991 28 C 7.622026 4.079225 1.361548 4.040890 4.716594 29 C 7.881953 3.624567 2.361527 4.963651 5.192778 30 C 6.968695 2.347699 3.619482 4.815858 4.746251 31 C 5.648136 1.367368 4.073785 3.703795 3.711349 32 H 8.023056 6.960033 6.967473 4.928091 3.138393 33 H 6.774309 3.408317 5.125753 4.342565 2.139426 34 H 4.123567 4.822798 5.735323 0.976280 3.331253 35 H 2.838427 2.325496 6.279561 3.369543 4.118370 36 H 2.452974 7.310924 10.639302 6.060466 6.880232 37 H 4.437769 8.840902 11.398820 6.607902 7.404763 38 H 6.781075 10.918936 12.707083 8.018364 8.945358 39 H 7.139237 9.834986 9.763821 5.849969 7.656692 40 H 4.949954 7.450591 7.984577 3.681815 5.784647 41 H 6.590012 4.525382 2.588189 2.257898 3.822785 42 H 8.914513 4.508615 2.604341 6.005384 6.159910 43 H 7.412354 2.555334 4.516659 5.785053 5.470960 44 H 4.111347 2.372442 6.215635 3.376232 2.075132 45 H 3.490950 3.896967 6.789211 2.718614 2.048279 46 H 4.241101 4.651290 5.504565 2.709928 5.283978 47 H 3.488280 4.361236 6.615254 3.993855 6.002059 48 H 4.632557 3.430989 4.933424 3.416352 5.309093 6 7 8 9 10 6 N 0.000000 7 N 2.259446 0.000000 8 N 4.589015 6.556121 0.000000 9 N 9.420179 11.537231 7.643006 0.000000 10 C 1.321758 1.361791 5.886707 10.244678 0.000000 11 C 2.208326 1.324364 5.765992 11.552363 2.098898 12 C 2.455976 3.617801 3.435441 10.155751 3.497728 13 C 3.371979 4.471078 3.011626 10.075258 4.372218 14 C 4.681729 5.947484 2.487353 10.071425 5.804562 15 C 5.859903 7.026135 3.184627 10.378636 6.914352 16 C 4.791593 6.489159 1.303247 8.903633 6.064662 17 C 6.097160 8.089399 2.309461 7.762238 7.411644 18 C 5.371504 7.479594 1.384295 6.866205 6.681196 19 C 8.487778 10.653668 6.503888 1.156716 9.390578 20 C 5.806041 8.031113 2.471950 5.393113 7.041037 21 C 6.702790 8.951689 3.744488 4.829642 7.894632 22 C 7.454772 9.710328 4.891642 3.507324 8.548387 23 C 7.422522 9.641067 5.107217 2.585291 8.434397 24 C 6.620705 8.790509 4.266229 3.505587 7.637058 25 C 5.766936 7.950778 2.883460 4.829738 6.903998 26 C 4.096753 4.437182 4.466600 11.405892 4.741114 27 C 4.485134 4.584616 5.214149 11.554994 4.896592 28 C 5.561607 5.161716 6.558067 12.861564 5.738174 29 C 6.247036 5.596778 7.245793 13.967153 6.392333 30 C 5.974931 5.471026 6.733150 13.855114 6.272831 31 C 4.966312 4.907508 5.413580 12.643262 5.493158 32 H 2.101723 2.154676 6.521667 10.005275 1.079601 33 H 3.237645 2.146693 6.241682 12.470778 3.154866 34 H 3.406375 5.164662 1.943370 8.205581 4.554027 35 H 5.119484 6.144100 3.323985 10.962319 6.177654 36 H 6.948669 8.960797 3.352155 7.719851 8.245362 37 H 7.035268 9.239827 4.085428 5.629955 8.245298 38 H 8.268350 10.510044 5.846835 3.493282 9.330010 39 H 6.901343 8.966138 4.902536 3.490311 7.809850 40 H 5.370150 7.444100 2.539637 5.638516 6.485272 41 H 4.290572 4.672328 4.955420 10.742101 4.724330 42 H 7.190888 6.322735 8.314805 14.961826 7.215181 43 H 6.761272 6.121841 7.496036 14.774017 7.024537 44 H 3.262220 3.960796 4.121619 11.070709 4.123126 45 H 2.526805 4.191074 2.828645 9.326057 3.757711 46 H 5.817619 7.117412 3.012331 9.658487 6.863496 47 H 6.744682 7.995521 3.473644 10.549342 7.858397 48 H 6.196091 7.030953 4.193017 11.344364 7.111620 11 12 13 14 15 11 C 0.000000 12 C 2.537490 0.000000 13 C 3.419243 1.562142 0.000000 14 C 4.823400 2.551900 1.575089 0.000000 15 C 5.945973 3.942388 2.589624 1.542468 0.000000 16 C 5.493382 2.990139 2.541756 1.510811 2.494944 17 C 7.255650 4.813086 4.844616 3.930829 4.697753 18 C 6.766853 4.442785 4.311323 3.687047 4.367565 19 C 10.586912 9.082117 8.997226 8.946800 9.284697 20 C 7.524057 5.446476 5.334290 4.952521 5.497611 21 C 8.513355 6.491648 6.581717 6.168888 6.789928 22 C 9.420266 7.583676 7.654340 7.368678 7.905812 23 C 9.452666 7.788078 7.696105 7.570288 7.957021 24 C 8.572205 6.943260 6.663619 6.622416 6.893424 25 C 7.569833 5.734400 5.403499 5.258549 5.583495 26 C 3.348078 2.540458 1.532941 2.557417 3.015678 27 C 3.794920 3.608830 2.544374 3.645259 3.697659 28 C 4.457180 4.751267 3.816186 4.788391 4.673673 29 C 4.753966 5.125439 4.369702 5.151809 5.100724 30 C 4.397784 4.436559 3.865064 4.447269 4.626938 31 C 3.695229 3.149144 2.576683 3.151345 3.610636 32 H 3.141327 4.483352 5.305079 6.718744 7.786886 33 H 1.078638 2.874949 3.607138 4.882664 5.936731 34 H 4.491390 2.710056 1.945438 2.480433 3.092751 35 H 4.907926 2.727479 2.170237 1.090812 2.152396 36 H 8.159993 5.761116 5.898299 4.963618 5.695734 37 H 8.733479 6.635803 6.870596 6.337287 7.069202 38 H 10.250426 8.439969 8.612355 8.296858 8.881138 39 H 8.837594 7.401882 7.003613 7.094528 7.231537 40 H 7.024968 5.248716 4.691130 4.638080 4.817573 41 H 4.094627 3.845333 2.737378 3.886947 3.868991 42 H 5.585286 6.172511 5.451531 6.200059 6.059304 43 H 5.031057 5.118179 4.713011 5.119968 5.327627 44 H 2.731567 1.089156 2.194750 2.805115 4.225247 45 H 3.309544 1.088468 2.179362 2.739872 4.202544 46 H 6.177648 4.279836 2.835687 2.183931 1.090956 47 H 6.878406 4.720728 3.532798 2.172111 1.091718 48 H 5.920145 4.258853 2.852605 2.182663 1.091071 16 17 18 19 20 16 C 0.000000 17 C 2.442724 0.000000 18 C 2.237390 1.371042 0.000000 19 C 7.756633 6.618761 5.709499 0.000000 20 C 3.607043 2.538519 1.473177 4.236398 0.000000 21 C 4.736315 3.030995 2.507359 3.720440 1.404859 22 C 5.993694 4.409982 3.780654 2.454286 2.428420 23 C 6.344393 5.215260 4.280932 1.428577 2.807822 24 C 5.558192 4.951689 3.773059 2.453958 2.428487 25 C 4.173116 3.771221 2.494516 3.721521 1.403986 26 C 3.892413 6.283867 5.799826 10.356700 6.813695 27 C 4.896128 7.268349 6.586455 10.571605 7.405270 28 C 6.147764 8.559191 7.934959 11.899242 8.779471 29 C 6.612112 9.035939 8.597842 12.965363 9.593961 30 C 5.910801 8.272103 8.018560 12.801473 9.153740 31 C 4.572466 6.912937 6.671354 11.568697 7.832064 32 H 6.859197 8.018503 7.207166 9.240147 7.366398 33 H 5.760703 7.663271 7.300365 11.475851 8.200318 34 H 2.439015 4.202973 3.195840 7.149803 3.814731 35 H 2.117210 4.266415 4.338786 9.823666 5.713549 36 H 3.498640 1.078100 2.214172 6.615546 2.943405 37 H 4.845085 2.742978 2.733258 4.581993 2.163392 38 H 6.878290 5.068414 4.650639 2.677765 3.408644 39 H 6.196325 5.888672 4.639729 2.677382 3.408824 40 H 3.798119 4.046776 2.697944 4.590741 2.153115 41 H 4.911173 7.161673 6.303871 9.801813 6.935019 42 H 7.673679 10.100361 9.670422 13.976205 10.659309 43 H 6.558187 8.838454 8.724997 13.701962 9.935755 44 H 3.380695 5.138641 5.040503 9.979259 6.186475 45 H 2.578508 3.955736 3.600660 8.240002 4.567674 46 H 2.786055 4.828017 4.217091 8.601955 5.111384 47 H 2.697824 4.503188 4.408427 9.446515 5.592713 48 H 3.448680 5.729084 5.423623 10.266303 6.546650 21 22 23 24 25 21 C 0.000000 22 C 1.385833 0.000000 23 C 2.414500 1.403980 0.000000 24 C 2.790024 2.427392 1.402627 0.000000 25 C 2.415369 2.790517 2.414849 1.387299 0.000000 26 C 8.091938 9.137422 9.095453 7.982664 6.767547 27 C 8.741129 9.651754 9.409728 8.185056 7.097140 28 C 10.120310 11.030267 10.761708 9.513357 8.450106 29 C 10.902030 11.911125 11.765642 10.568221 9.423636 30 C 10.398655 11.508903 11.526060 10.421301 9.186171 31 C 9.050328 10.184977 10.264952 9.213408 7.946282 32 H 8.124674 8.620581 8.417900 7.682174 7.128118 33 H 9.222643 10.210781 10.292598 9.388757 8.308453 34 H 5.146479 6.044998 5.896758 4.778541 3.583782 35 H 6.818869 8.090943 8.423519 7.563519 6.185913 36 H 2.933400 4.255849 5.284021 5.296263 4.299095 37 H 1.082719 2.129799 3.388878 3.872541 3.402779 38 H 2.144866 1.082677 2.159124 3.408805 3.873175 39 H 3.872837 3.408988 2.157742 1.082815 2.146368 40 H 3.396688 3.872149 3.393779 2.139312 1.081640 41 H 8.285675 9.081794 8.710583 7.437027 6.450866 42 H 11.974976 12.972360 12.796684 11.577975 10.455839 43 H 11.137113 12.299581 12.397671 11.336198 10.067871 44 H 7.155463 8.327371 8.653983 7.875543 6.626663 45 H 5.511257 6.621228 6.929620 6.207644 5.009445 46 H 6.468503 7.455941 7.337454 6.178936 4.949620 47 H 6.790486 7.946333 8.104385 7.138523 5.827621 48 H 7.853650 8.957294 8.960665 7.846500 6.563968 26 27 28 29 30 26 C 0.000000 27 C 1.398747 0.000000 28 C 2.408838 1.384160 0.000000 29 C 2.836838 2.433353 1.383940 0.000000 30 C 2.450457 2.788061 2.376539 1.392417 0.000000 31 C 1.396273 2.376828 2.712283 2.395222 1.384420 32 H 5.717815 5.740806 6.556084 7.294172 7.276278 33 H 3.175947 3.716757 4.130690 4.123849 3.630170 34 H 3.209035 3.611375 4.992607 5.888502 5.652932 35 H 2.793142 4.076344 5.035763 5.105982 4.150073 36 H 7.333464 8.341035 9.627097 10.073465 9.264718 37 H 8.396491 9.187093 10.555439 11.226536 10.599349 38 H 10.114086 10.673764 12.055613 12.908851 12.461297 39 H 8.202087 8.220500 9.493156 10.637304 10.631636 40 H 5.949179 6.163630 7.491961 8.511253 8.364101 41 H 2.150461 1.080222 2.142968 3.403544 3.868095 42 H 3.918762 3.408543 2.149191 1.082099 2.164116 43 H 3.415743 3.870035 3.372821 2.162497 1.082482 44 H 2.781720 4.035384 4.982440 5.058824 4.124202 45 H 3.478319 4.499500 5.727841 6.171632 5.473912 46 H 3.351995 3.693515 4.750397 5.439871 5.212616 47 H 4.020757 4.759782 5.657048 5.962814 5.389629 48 H 2.682506 3.235168 3.953389 4.238497 3.824210 31 32 33 34 35 31 C 0.000000 32 H 6.533999 0.000000 33 H 3.116071 4.167633 0.000000 34 H 4.456738 5.202258 5.041374 0.000000 35 H 2.876394 7.161721 4.770825 3.482361 0.000000 36 H 7.906860 8.801222 8.574814 5.243597 5.204907 37 H 9.226067 8.531502 9.384996 5.672656 6.834633 38 H 11.120406 9.356127 11.048321 7.065249 8.956604 39 H 9.501654 7.779448 9.673867 5.063027 8.098830 40 H 7.184210 6.778587 7.720543 2.802923 5.648937 41 H 3.365848 5.432502 4.280421 3.167758 4.552920 42 H 3.387548 8.073426 4.891617 6.938751 6.112152 43 H 2.136354 8.045916 4.124405 6.576255 4.621184 44 H 2.872802 5.155746 2.707596 3.678206 2.534104 45 H 4.145537 4.605365 3.804887 2.593592 3.015260 46 H 4.248132 7.636244 6.314900 2.692584 3.065892 47 H 4.416156 8.730291 6.836285 3.901510 2.497140 48 H 3.043184 8.027780 5.749470 3.765561 2.478395 36 37 38 39 40 36 H 0.000000 37 H 2.309922 0.000000 38 H 4.710356 2.450582 0.000000 39 H 6.308738 4.955330 4.304315 0.000000 40 H 4.775171 4.300495 4.954812 2.465631 0.000000 41 H 8.235671 8.840392 10.124406 7.373001 5.475391 42 H 11.134362 12.306536 13.975981 11.604829 9.522629 43 H 9.782618 11.256856 13.222284 11.597200 9.285336 44 H 6.018200 7.159816 9.131291 8.393596 6.185994 45 H 4.851717 5.606432 7.435147 6.776520 4.694541 46 H 5.838290 6.904402 8.477659 6.401649 4.077148 47 H 5.393916 6.977282 8.871325 7.554147 5.178432 48 H 6.723355 8.134472 9.943020 8.108977 5.732697 41 42 43 44 45 41 H 0.000000 42 H 4.287188 0.000000 43 H 4.950196 2.519751 0.000000 44 H 4.511869 6.059739 4.604517 0.000000 45 H 4.568151 7.230046 6.131049 1.765464 0.000000 46 H 3.560738 6.386545 6.034812 4.795046 4.459968 47 H 4.949682 6.871445 5.953922 4.886435 4.838820 48 H 3.620299 5.130352 4.503352 4.414226 4.755424 46 47 48 46 H 0.000000 47 H 1.770558 0.000000 48 H 1.772506 1.767050 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): 0.2255487 0.0705930 0.0649075 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 3100.8068849142 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.02D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.37D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-74642.chk" B after Tr= -0.008736 0.001195 -0.000707 Rot= 1.000000 -0.000021 -0.000109 0.000209 Ang= -0.03 deg. ExpMin= 3.60D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2402. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3608 1043. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2402. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3656 732. Error on total polarization charges = 0.02174 SCF Done: E(RB3LYP) = -1795.82638351 A.U. after 11 cycles NFock= 11 Conv=0.47D-08 -V/T= 2.0034 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000140647 -0.000136727 0.000005209 2 9 0.000014382 0.000002044 -0.000016920 3 9 0.000009463 -0.000007398 0.000016146 4 8 0.000046933 -0.000095241 0.000112758 5 7 0.000184914 0.000138102 -0.000006249 6 7 -0.000003267 -0.000075171 0.000096558 7 7 0.000021242 0.000144104 -0.000120345 8 7 -0.000010205 -0.000045778 -0.000063125 9 7 0.000077962 -0.000122455 0.000215166 10 6 -0.000169445 -0.000137180 0.000008092 11 6 0.000081421 0.000033195 -0.000059233 12 6 -0.000091506 -0.000009687 0.000034123 13 6 0.000099905 0.000032746 -0.000065191 14 6 -0.000282830 -0.000015719 -0.000025961 15 6 0.000066765 -0.000000864 -0.000016927 16 6 0.000217981 0.000121898 0.000038087 17 6 0.000044510 0.000157548 -0.000017456 18 6 -0.000039286 -0.000065243 -0.000025945 19 6 -0.000067666 0.000189279 -0.000376839 20 6 -0.000065961 0.000012727 -0.000022955 21 6 -0.000055584 0.000020991 0.000078953 22 6 -0.000034317 -0.000000122 0.000122902 23 6 -0.000055361 -0.000036215 0.000102109 24 6 0.000149515 -0.000073413 -0.000056091 25 6 0.000092738 -0.000002125 -0.000015703 26 6 -0.000082912 0.000077385 0.000010626 27 6 -0.000061343 0.000066986 -0.000002250 28 6 0.000123093 -0.000041034 -0.000026533 29 6 -0.000148408 0.000028939 0.000073076 30 6 0.000025089 0.000009987 -0.000068202 31 6 0.000066472 -0.000050947 0.000057330 32 1 -0.000021459 -0.000008981 -0.000015003 33 1 -0.000025848 -0.000024147 0.000055757 34 1 0.000035387 0.000001476 0.000012804 35 1 0.000007446 -0.000079846 0.000047732 36 1 0.000009348 0.000040078 0.000005785 37 1 0.000017674 -0.000043807 -0.000002626 38 1 -0.000029399 0.000012868 -0.000021730 39 1 -0.000018448 0.000006147 -0.000024992 40 1 0.000007662 -0.000011338 0.000021144 41 1 0.000013449 -0.000024241 -0.000028152 42 1 -0.000005931 0.000011460 -0.000021749 43 1 0.000026151 -0.000001289 -0.000008500 44 1 0.000030843 -0.000043317 0.000042951 45 1 -0.000021734 0.000020095 -0.000059809 46 1 -0.000026091 -0.000025546 -0.000010623 47 1 0.000006704 0.000036184 0.000002126 48 1 -0.000019401 0.000013588 0.000019677 ------------------------------------------------------------------- Cartesian Forces: Max 0.000376839 RMS 0.000078910 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000234971 RMS 0.000045534 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= -3.66D-06 DEPred=-4.80D-06 R= 7.63D-01 TightC=F SS= 1.41D+00 RLast= 2.44D-02 DXNew= 7.1099D-01 7.3110D-02 Trust test= 7.63D-01 RLast= 2.44D-02 DXMaxT set to 4.23D-01 ITU= 1 0 1 0 1 0 -1 1 0 Eigenvalues --- 0.00099 0.00232 0.00277 0.00662 0.00803 Eigenvalues --- 0.00934 0.01060 0.01253 0.01535 0.01576 Eigenvalues --- 0.01711 0.01761 0.01837 0.01928 0.02050 Eigenvalues --- 0.02056 0.02116 0.02121 0.02143 0.02155 Eigenvalues --- 0.02158 0.02163 0.02176 0.02188 0.02195 Eigenvalues --- 0.02201 0.02228 0.02236 0.02253 0.02268 Eigenvalues --- 0.02284 0.02333 0.02412 0.02480 0.02528 Eigenvalues --- 0.02704 0.03727 0.04309 0.04399 0.05024 Eigenvalues --- 0.05375 0.05465 0.05554 0.05626 0.05963 Eigenvalues --- 0.06879 0.07955 0.08530 0.09697 0.12843 Eigenvalues --- 0.15634 0.15927 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16002 Eigenvalues --- 0.16019 0.16043 0.16191 0.16322 0.17933 Eigenvalues --- 0.18178 0.19391 0.20770 0.22029 0.22173 Eigenvalues --- 0.22464 0.22902 0.23276 0.23596 0.23792 Eigenvalues --- 0.24131 0.24310 0.24665 0.24971 0.24999 Eigenvalues --- 0.25005 0.25028 0.25482 0.25583 0.25884 Eigenvalues --- 0.26587 0.26936 0.28340 0.28930 0.29327 Eigenvalues --- 0.29844 0.32246 0.33869 0.34575 0.34726 Eigenvalues --- 0.34751 0.34850 0.34978 0.35180 0.35449 Eigenvalues --- 0.35618 0.35645 0.35670 0.35700 0.35753 Eigenvalues --- 0.35813 0.35946 0.36126 0.36239 0.36555 Eigenvalues --- 0.37689 0.37919 0.41263 0.41571 0.42164 Eigenvalues --- 0.42343 0.42757 0.43717 0.45183 0.46076 Eigenvalues --- 0.46250 0.46417 0.46660 0.46857 0.47044 Eigenvalues --- 0.47994 0.48165 0.48610 0.49239 0.50589 Eigenvalues --- 0.51388 0.52187 0.53608 0.53992 0.59003 Eigenvalues --- 0.64218 0.64563 1.31975 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-5.85753089D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.00835 0.16904 0.29954 -0.18532 -0.19895 RFO-DIIS coefs: -0.02551 -0.01833 -0.01079 -0.03803 Iteration 1 RMS(Cart)= 0.00520428 RMS(Int)= 0.00000591 Iteration 2 RMS(Cart)= 0.00001164 RMS(Int)= 0.00000094 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000094 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30484 0.00007 -0.00063 0.00036 -0.00028 3.30456 R2 3.25929 -0.00005 0.00003 -0.00012 -0.00009 3.25920 R3 2.58395 -0.00002 0.00004 -0.00001 0.00003 2.58398 R4 2.57295 0.00000 0.00026 -0.00021 0.00005 2.57301 R5 2.67850 0.00015 -0.00003 0.00010 0.00007 2.67857 R6 1.84490 0.00000 0.00004 -0.00008 -0.00004 1.84486 R7 2.57118 -0.00008 0.00005 -0.00013 -0.00008 2.57110 R8 2.54846 0.00004 -0.00013 0.00018 0.00005 2.54851 R9 2.75240 0.00009 -0.00019 0.00022 0.00003 2.75242 R10 2.49776 -0.00006 0.00012 -0.00009 0.00003 2.49779 R11 2.57341 0.00012 -0.00019 0.00020 0.00001 2.57343 R12 2.50269 -0.00006 0.00012 -0.00016 -0.00004 2.50265 R13 2.46278 -0.00002 0.00016 -0.00004 0.00012 2.46290 R14 2.61594 0.00002 -0.00008 0.00006 -0.00001 2.61593 R15 2.18588 0.00023 -0.00011 0.00015 0.00004 2.18591 R16 2.04015 -0.00003 0.00006 -0.00008 -0.00002 2.04013 R17 2.03833 -0.00003 0.00009 -0.00011 -0.00001 2.03832 R18 2.95202 0.00002 -0.00030 0.00029 -0.00000 2.95202 R19 2.05821 -0.00006 0.00012 -0.00018 -0.00006 2.05815 R20 2.05691 -0.00006 0.00019 -0.00020 -0.00001 2.05690 R21 2.97649 0.00014 -0.00060 0.00073 0.00013 2.97662 R22 2.89684 0.00003 -0.00004 0.00021 0.00017 2.89701 R23 2.91484 -0.00001 0.00003 -0.00005 -0.00002 2.91483 R24 2.85502 -0.00005 -0.00012 0.00003 -0.00009 2.85493 R25 2.06134 -0.00006 0.00014 -0.00023 -0.00008 2.06125 R26 2.06161 -0.00001 0.00002 -0.00002 -0.00000 2.06160 R27 2.06305 -0.00002 0.00006 -0.00010 -0.00004 2.06301 R28 2.06183 -0.00001 -0.00000 0.00001 0.00000 2.06183 R29 2.59089 0.00001 0.00011 -0.00002 0.00009 2.59098 R30 2.03731 -0.00001 -0.00001 -0.00000 -0.00001 2.03730 R31 2.78390 0.00004 -0.00003 0.00009 0.00006 2.78396 R32 2.69962 -0.00012 0.00019 -0.00030 -0.00011 2.69951 R33 2.65480 0.00009 -0.00011 0.00024 0.00013 2.65493 R34 2.65315 0.00013 -0.00020 0.00032 0.00013 2.65328 R35 2.61884 0.00000 -0.00003 -0.00006 -0.00009 2.61875 R36 2.04604 -0.00003 0.00002 -0.00008 -0.00006 2.04598 R37 2.65314 0.00009 -0.00014 0.00027 0.00013 2.65326 R38 2.04596 -0.00002 0.00002 -0.00001 0.00000 2.04597 R39 2.65058 0.00005 -0.00014 0.00015 0.00002 2.65060 R40 2.62161 -0.00000 0.00006 -0.00008 -0.00002 2.62159 R41 2.04622 -0.00001 0.00001 0.00001 0.00002 2.04624 R42 2.04400 -0.00002 0.00000 -0.00005 -0.00004 2.04396 R43 2.64325 0.00002 -0.00003 0.00001 -0.00002 2.64323 R44 2.63857 -0.00006 0.00007 -0.00005 0.00002 2.63860 R45 2.61568 0.00000 -0.00002 0.00006 0.00003 2.61572 R46 2.04132 0.00001 -0.00004 0.00003 -0.00001 2.04132 R47 2.61527 0.00007 -0.00018 0.00017 -0.00001 2.61526 R48 2.63129 -0.00009 0.00019 -0.00022 -0.00002 2.63126 R49 2.04487 0.00002 -0.00006 0.00007 0.00001 2.04488 R50 2.61617 0.00004 -0.00008 0.00005 -0.00003 2.61614 R51 2.04559 -0.00002 0.00003 -0.00004 -0.00001 2.04558 A1 1.55981 -0.00005 0.00009 -0.00007 0.00002 1.55983 A2 1.87258 0.00006 0.00003 0.00020 0.00023 1.87281 A3 1.90586 0.00010 -0.00015 0.00025 0.00009 1.90596 A4 2.11710 -0.00009 0.00087 -0.00048 0.00038 2.11749 A5 2.26018 -0.00001 -0.00072 0.00024 -0.00049 2.25969 A6 1.79570 -0.00013 0.00030 -0.00042 -0.00013 1.79557 A7 1.79358 -0.00012 0.00028 -0.00036 -0.00007 1.79351 A8 1.96662 -0.00004 0.00001 -0.00012 -0.00011 1.96651 A9 2.00168 0.00014 -0.00037 0.00049 0.00012 2.00179 A10 2.12612 -0.00007 0.00015 -0.00027 -0.00013 2.12600 A11 2.15536 -0.00007 0.00023 -0.00022 0.00001 2.15537 A12 1.92795 0.00001 -0.00006 0.00004 -0.00002 1.92793 A13 2.15106 -0.00005 0.00028 -0.00031 -0.00003 2.15103 A14 2.20413 0.00005 -0.00021 0.00026 0.00005 2.20418 A15 1.98754 -0.00005 0.00017 -0.00000 0.00017 1.98771 A16 1.89095 0.00002 -0.00083 0.00051 -0.00031 1.89064 A17 1.85507 0.00003 0.00053 -0.00002 0.00051 1.85559 A18 1.92817 0.00002 -0.00028 0.00014 -0.00014 1.92804 A19 1.90783 0.00000 0.00019 -0.00026 -0.00007 1.90776 A20 1.89079 -0.00002 0.00024 -0.00040 -0.00016 1.89064 A21 1.91393 -0.00000 -0.00007 0.00005 -0.00002 1.91391 A22 1.92468 -0.00004 0.00002 -0.00015 -0.00014 1.92454 A23 1.86694 0.00005 0.00015 0.00006 0.00021 1.86715 A24 1.90002 0.00003 -0.00015 0.00015 0.00001 1.90002 A25 1.92557 -0.00006 0.00012 -0.00021 -0.00009 1.92548 A26 1.93266 0.00002 -0.00006 0.00010 0.00003 1.93269 A27 1.96050 -0.00000 0.00015 -0.00023 -0.00008 1.96042 A28 1.93540 -0.00008 -0.00006 -0.00024 -0.00030 1.93510 A29 1.87802 0.00006 -0.00035 0.00072 0.00037 1.87838 A30 1.91277 0.00007 -0.00041 0.00046 0.00005 1.91282 A31 1.89242 -0.00004 0.00021 -0.00026 -0.00005 1.89237 A32 1.88229 -0.00000 0.00049 -0.00046 0.00003 1.88232 A33 1.93543 0.00006 -0.00022 0.00034 0.00011 1.93554 A34 1.91832 -0.00004 0.00016 -0.00030 -0.00014 1.91818 A35 1.93355 -0.00003 0.00012 -0.00012 0.00001 1.93356 A36 1.89236 -0.00001 -0.00006 0.00003 -0.00003 1.89233 A37 1.89624 0.00000 -0.00013 0.00017 0.00004 1.89628 A38 1.88673 0.00001 0.00013 -0.00012 0.00001 1.88674 A39 1.97972 0.00004 0.00007 0.00004 0.00011 1.97983 A40 2.13784 -0.00007 0.00079 -0.00040 0.00039 2.13823 A41 2.16539 0.00003 -0.00086 0.00035 -0.00051 2.16489 A42 1.93070 0.00005 -0.00004 0.00005 0.00001 1.93071 A43 2.10081 -0.00003 -0.00020 -0.00002 -0.00022 2.10059 A44 2.25151 -0.00002 0.00024 -0.00004 0.00020 2.25171 A45 1.98785 -0.00000 -0.00011 0.00011 -0.00001 1.98784 A46 2.09007 0.00002 -0.00003 0.00001 -0.00002 2.09004 A47 2.20515 -0.00002 0.00015 -0.00011 0.00004 2.20518 A48 2.11499 -0.00001 0.00009 -0.00006 0.00003 2.11502 A49 2.09799 0.00001 0.00009 -0.00006 0.00003 2.09802 A50 2.07021 0.00000 -0.00018 0.00012 -0.00006 2.07015 A51 2.11113 -0.00001 0.00011 -0.00007 0.00004 2.11117 A52 2.09945 0.00002 0.00001 0.00017 0.00018 2.09963 A53 2.07251 -0.00001 -0.00011 -0.00010 -0.00021 2.07230 A54 2.09215 -0.00004 0.00016 -0.00020 -0.00004 2.09211 A55 2.09721 -0.00002 0.00007 -0.00015 -0.00008 2.09713 A56 2.09379 0.00005 -0.00023 0.00035 0.00012 2.09391 A57 2.09608 0.00000 0.00014 -0.00016 -0.00002 2.09606 A58 2.09727 -0.00009 0.00019 -0.00025 -0.00006 2.09721 A59 2.08984 0.00008 -0.00033 0.00041 0.00008 2.08992 A60 2.09252 -0.00007 0.00023 -0.00031 -0.00007 2.09245 A61 2.09334 0.00006 -0.00024 0.00036 0.00012 2.09346 A62 2.09733 0.00000 0.00001 -0.00005 -0.00005 2.09728 A63 2.11049 0.00003 0.00001 0.00005 0.00006 2.11055 A64 2.08536 0.00000 -0.00002 0.00008 0.00006 2.08542 A65 2.08731 -0.00003 0.00002 -0.00014 -0.00012 2.08719 A66 2.10066 0.00001 0.00012 -0.00006 0.00005 2.10072 A67 2.14907 0.00002 -0.00022 0.00023 0.00001 2.14908 A68 2.03341 -0.00004 0.00010 -0.00016 -0.00006 2.03335 A69 2.09261 0.00005 -0.00021 0.00023 0.00001 2.09263 A70 2.09064 0.00001 -0.00001 -0.00000 -0.00001 2.09063 A71 2.09994 -0.00005 0.00022 -0.00023 -0.00001 2.09993 A72 2.06429 0.00000 -0.00009 0.00007 -0.00002 2.06427 A73 2.07108 0.00005 -0.00018 0.00020 0.00002 2.07110 A74 2.14781 -0.00006 0.00027 -0.00027 -0.00000 2.14781 A75 2.05493 0.00002 -0.00014 0.00015 0.00001 2.05494 A76 2.10803 -0.00000 0.00008 -0.00008 -0.00000 2.10803 A77 2.12023 -0.00002 0.00006 -0.00007 -0.00001 2.12022 A78 2.08066 0.00000 -0.00000 -0.00003 -0.00003 2.08062 A79 2.11696 -0.00002 0.00007 -0.00009 -0.00002 2.11695 A80 2.08556 0.00002 -0.00007 0.00012 0.00005 2.08561 A81 2.08226 0.00000 -0.00013 0.00009 -0.00004 2.08222 A82 2.04398 -0.00003 0.00015 -0.00019 -0.00003 2.04395 A83 2.15695 0.00002 -0.00002 0.00009 0.00007 2.15702 A84 3.14379 -0.00022 -0.00028 -0.00210 -0.00238 3.14140 A85 3.14113 0.00008 0.00024 0.00203 0.00227 3.14340 D1 -0.00220 0.00008 0.00085 0.00051 0.00135 -0.00085 D2 3.11711 0.00004 0.00073 0.00007 0.00080 3.11791 D3 0.00833 -0.00008 -0.00087 -0.00076 -0.00163 0.00670 D4 -3.11522 -0.00004 -0.00078 -0.00034 -0.00112 -3.11634 D5 1.32193 0.00001 0.00370 -0.00123 0.00247 1.32440 D6 -0.77014 -0.00000 0.00391 -0.00135 0.00256 -0.76758 D7 -2.87299 -0.00004 0.00389 -0.00142 0.00247 -2.87052 D8 -0.00401 -0.00001 -0.00037 0.00012 -0.00025 -0.00426 D9 -3.13723 -0.00001 0.00139 -0.00025 0.00115 -3.13608 D10 0.00396 -0.00000 0.00036 -0.00012 0.00024 0.00420 D11 -3.12769 0.00002 -0.00044 0.00051 0.00007 -3.12763 D12 3.13629 0.00000 -0.00159 0.00028 -0.00130 3.13499 D13 0.00464 0.00002 -0.00239 0.00091 -0.00147 0.00316 D14 -1.61964 0.00001 0.00286 0.00039 0.00325 -1.61639 D15 2.51060 0.00001 0.00372 -0.00017 0.00355 2.51416 D16 0.48182 0.00001 0.00357 0.00005 0.00362 0.48545 D17 1.53219 0.00001 0.00502 -0.00006 0.00496 1.53715 D18 -0.62075 -0.00000 0.00587 -0.00061 0.00526 -0.61549 D19 -2.64953 0.00000 0.00572 -0.00039 0.00533 -2.64420 D20 0.00289 0.00001 0.00027 -0.00009 0.00019 0.00308 D21 3.13735 0.00000 0.00008 0.00005 0.00013 3.13748 D22 -0.00062 -0.00001 -0.00007 0.00002 -0.00005 -0.00067 D23 -3.13495 -0.00000 0.00013 -0.00012 0.00001 -3.13494 D24 -0.00204 0.00001 -0.00018 0.00006 -0.00011 -0.00215 D25 3.12924 -0.00001 0.00065 -0.00060 0.00006 3.12930 D26 -0.00459 -0.00005 -0.00058 -0.00011 -0.00068 -0.00527 D27 -3.12349 -0.00001 -0.00049 0.00035 -0.00013 -3.12363 D28 0.01136 -0.00002 -0.00012 -0.00051 -0.00063 0.01073 D29 3.13737 0.00000 0.00016 -0.00036 -0.00020 3.13717 D30 0.95410 0.00003 0.00339 -0.00078 0.00261 0.95671 D31 3.06118 -0.00000 0.00328 -0.00085 0.00243 3.06361 D32 -1.09788 0.00000 0.00318 -0.00076 0.00242 -1.09547 D33 3.08666 0.00003 0.00223 -0.00001 0.00221 3.08888 D34 -1.08944 -0.00000 0.00211 -0.00008 0.00203 -1.08741 D35 1.03468 0.00001 0.00201 0.00001 0.00202 1.03670 D36 -1.11749 0.00001 0.00248 -0.00058 0.00190 -1.11559 D37 0.98959 -0.00002 0.00236 -0.00064 0.00172 0.99131 D38 3.11372 -0.00001 0.00226 -0.00056 0.00170 3.11542 D39 -1.09133 -0.00004 0.00029 -0.00024 0.00005 -1.09128 D40 1.05561 -0.00002 -0.00019 0.00002 -0.00017 1.05545 D41 3.11032 -0.00004 0.00016 -0.00024 -0.00008 3.11025 D42 3.09140 -0.00003 0.00045 -0.00029 0.00016 3.09156 D43 -1.04484 -0.00001 -0.00002 -0.00004 -0.00006 -1.04490 D44 1.00986 -0.00003 0.00033 -0.00029 0.00003 1.00990 D45 0.97159 0.00001 0.00044 -0.00019 0.00025 0.97184 D46 3.11853 0.00003 -0.00003 0.00006 0.00003 3.11856 D47 -1.10995 0.00002 0.00032 -0.00019 0.00012 -1.10982 D48 -0.01534 0.00001 0.00001 0.00022 0.00023 -0.01511 D49 3.13570 0.00001 0.00019 -0.00011 0.00008 3.13578 D50 2.06541 -0.00000 0.00008 0.00020 0.00028 2.06569 D51 -1.06673 0.00000 0.00026 -0.00013 0.00013 -1.06660 D52 -2.11309 0.00001 -0.00007 0.00032 0.00025 -2.11284 D53 1.03795 0.00001 0.00011 -0.00001 0.00010 1.03805 D54 1.03315 -0.00003 -0.00092 0.00107 0.00015 1.03331 D55 3.12532 -0.00002 -0.00103 0.00112 0.00010 3.12541 D56 -1.07390 -0.00005 -0.00068 0.00071 0.00003 -1.07388 D57 -1.12645 0.00003 -0.00064 0.00120 0.00056 -1.12589 D58 0.96571 0.00004 -0.00075 0.00126 0.00050 0.96621 D59 3.04967 0.00001 -0.00041 0.00085 0.00043 3.05011 D60 3.10625 0.00002 -0.00112 0.00164 0.00052 3.10677 D61 -1.08478 0.00003 -0.00123 0.00170 0.00047 -1.08431 D62 0.99919 -0.00000 -0.00089 0.00129 0.00040 0.99958 D63 2.32388 0.00004 -0.00445 0.00169 -0.00276 2.32112 D64 -0.84240 0.00000 -0.00456 0.00119 -0.00336 -0.84576 D65 -1.78504 0.00002 -0.00459 0.00155 -0.00304 -1.78808 D66 1.33187 -0.00001 -0.00470 0.00106 -0.00364 1.32823 D67 0.27178 0.00001 -0.00428 0.00123 -0.00306 0.26872 D68 -2.89450 -0.00002 -0.00439 0.00073 -0.00366 -2.89816 D69 -0.01276 0.00007 0.00076 0.00088 0.00163 -0.01113 D70 -3.13756 0.00005 0.00045 0.00072 0.00117 -3.13639 D71 3.10881 0.00003 0.00064 0.00041 0.00106 3.10986 D72 -0.01599 0.00000 0.00034 0.00025 0.00059 -0.01540 D73 2.88550 0.00004 0.00491 0.00238 0.00729 2.89279 D74 -0.25923 0.00004 0.00494 0.00224 0.00719 -0.25204 D75 -0.27378 0.00006 0.00523 0.00255 0.00778 -0.26600 D76 2.86468 0.00006 0.00526 0.00241 0.00767 2.87235 D77 3.12930 0.00000 0.00027 -0.00007 0.00020 3.12950 D78 -0.02751 0.00002 0.00030 0.00047 0.00077 -0.02673 D79 -0.00921 0.00000 0.00024 0.00007 0.00031 -0.00890 D80 3.11717 0.00002 0.00027 0.00060 0.00088 3.11805 D81 -3.13129 -0.00000 -0.00023 0.00002 -0.00021 -3.13149 D82 0.00241 -0.00000 -0.00011 -0.00002 -0.00013 0.00228 D83 0.00725 -0.00000 -0.00020 -0.00011 -0.00031 0.00694 D84 3.14094 -0.00000 -0.00008 -0.00015 -0.00023 3.14071 D85 0.00524 0.00000 -0.00013 0.00006 -0.00007 0.00517 D86 3.13854 0.00000 -0.00006 0.00019 0.00014 3.13867 D87 -3.12137 -0.00001 -0.00017 -0.00047 -0.00063 -3.12200 D88 0.01193 -0.00001 -0.00009 -0.00033 -0.00042 0.01150 D89 3.14008 -0.00001 0.00002 -0.00009 -0.00008 3.14000 D90 0.00083 -0.00000 -0.00002 -0.00015 -0.00017 0.00066 D91 0.00676 -0.00001 -0.00006 -0.00022 -0.00029 0.00648 D92 -3.13248 -0.00001 -0.00010 -0.00028 -0.00038 -3.13286 D93 3.14119 0.00001 0.00002 0.00005 0.00008 3.14126 D94 0.00229 0.00001 -0.00009 0.00012 0.00003 0.00233 D95 -0.00276 0.00000 0.00006 0.00011 0.00017 -0.00258 D96 3.14154 0.00000 -0.00006 0.00018 0.00013 -3.14152 D97 -0.00136 -0.00000 0.00005 0.00002 0.00007 -0.00129 D98 -3.13505 -0.00000 -0.00007 0.00006 -0.00001 -3.13505 D99 3.13753 -0.00000 0.00017 -0.00005 0.00012 3.13764 D100 0.00384 -0.00000 0.00005 -0.00001 0.00004 0.00388 D101 -3.13343 0.00000 -0.00008 -0.00010 -0.00018 -3.13362 D102 0.01004 0.00001 -0.00019 0.00015 -0.00004 0.01000 D103 -0.00068 -0.00000 -0.00025 0.00021 -0.00004 -0.00072 D104 -3.14040 0.00001 -0.00036 0.00046 0.00011 -3.14029 D105 -0.00630 0.00000 -0.00012 0.00046 0.00033 -0.00597 D106 3.13466 -0.00000 0.00018 0.00002 0.00020 3.13486 D107 -3.13879 0.00001 0.00005 0.00014 0.00019 -3.13860 D108 0.00218 0.00000 0.00035 -0.00030 0.00005 0.00223 D109 3.14069 0.00000 0.00005 -0.00003 0.00002 3.14072 D110 -0.00092 -0.00000 0.00008 -0.00011 -0.00003 -0.00095 D111 -0.00278 -0.00001 0.00015 -0.00028 -0.00013 -0.00291 D112 3.13879 -0.00001 0.00018 -0.00036 -0.00018 3.13861 D113 -3.14053 0.00000 0.00005 -0.00001 0.00004 -3.14049 D114 0.00110 -0.00000 0.00011 -0.00013 -0.00001 0.00108 D115 0.00108 0.00001 0.00002 0.00007 0.00009 0.00117 D116 -3.14048 0.00000 0.00008 -0.00005 0.00004 -3.14044 D117 0.00037 -0.00001 0.00007 -0.00015 -0.00008 0.00029 D118 -3.14065 -0.00001 0.00013 -0.00021 -0.00008 -3.14073 D119 -3.14126 0.00000 0.00000 -0.00003 -0.00003 -3.14129 D120 0.00091 -0.00000 0.00006 -0.00009 -0.00003 0.00088 D121 3.13892 -0.00000 0.00003 -0.00015 -0.00012 3.13880 D122 -0.00206 0.00000 -0.00026 0.00028 0.00001 -0.00204 D123 -0.00323 0.00000 -0.00002 -0.00010 -0.00012 -0.00336 D124 3.13897 0.00000 -0.00032 0.00033 0.00001 3.13898 Item Value Threshold Converged? Maximum Force 0.000235 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.025275 0.001800 NO RMS Displacement 0.005205 0.001200 NO Predicted change in Energy=-2.184730D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.935712 8.067653 6.759171 2 9 0 -1.992780 10.800562 2.725008 3 9 0 2.433876 9.282639 -0.050333 4 8 0 1.113743 8.456341 4.495702 5 7 0 1.101406 11.302441 5.058595 6 7 0 2.115745 11.119044 5.946639 7 7 0 2.609418 12.808162 4.529339 8 7 0 -0.480783 7.371646 6.517594 9 7 0 3.722384 4.026741 11.955064 10 6 0 2.992339 12.040663 5.587079 11 6 0 1.417700 12.315938 4.227003 12 6 0 -0.100406 10.480702 5.101536 13 6 0 -0.038053 9.220169 4.180965 14 6 0 -1.339780 8.361754 4.404030 15 6 0 -1.394322 7.128912 3.478661 16 6 0 -1.452823 7.919694 5.844242 17 6 0 -2.152149 7.337585 8.111056 18 6 0 -0.848461 7.038313 7.809862 19 6 0 2.953345 4.537897 11.258406 20 6 0 0.131449 6.402955 8.707885 21 6 0 -0.096787 6.320177 10.091674 22 6 0 0.821517 5.708883 10.930381 23 6 0 2.002495 5.167390 10.398003 24 6 0 2.245841 5.249482 9.019079 25 6 0 1.318385 5.861696 8.188667 26 6 0 0.090482 9.639501 2.712014 27 6 0 1.214640 9.268945 1.966746 28 6 0 1.325256 9.660810 0.643811 29 6 0 0.363080 10.416882 -0.002608 30 6 0 -0.762045 10.794107 0.725804 31 6 0 -0.872114 10.403728 2.049458 32 1 0 3.930626 12.166795 6.105951 33 1 0 0.765169 12.661145 3.440569 34 1 0 0.929264 7.982747 5.329224 35 1 0 -2.197211 8.998152 4.181356 36 1 0 -2.695439 7.160142 9.025185 37 1 0 -0.992554 6.747760 10.524093 38 1 0 0.633699 5.654770 11.995271 39 1 0 3.155518 4.832918 8.604988 40 1 0 1.508143 5.916902 7.125257 41 1 0 1.991826 8.676230 2.426684 42 1 0 0.486929 10.701966 -1.039111 43 1 0 -1.550274 11.384939 0.277064 44 1 0 -0.951954 11.105215 4.834997 45 1 0 -0.218186 10.164999 6.136529 46 1 0 -0.532953 6.480069 3.643661 47 1 0 -2.301567 6.555061 3.677162 48 1 0 -1.407280 7.431787 2.430549 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.963103 0.000000 3 F 8.756598 5.440762 0.000000 4 O 4.655369 4.275654 4.805409 0.000000 5 N 5.445561 3.907876 5.652984 2.901255 0.000000 6 N 5.957215 5.230708 6.279910 3.193620 1.360566 7 N 7.628437 5.335382 5.782174 4.601796 2.195771 8 N 2.563096 5.331727 7.435375 2.794124 4.481422 9 N 9.362507 12.796160 13.168686 9.059164 10.361787 10 C 7.231901 5.880537 6.300714 4.191370 2.097593 11 C 6.588778 4.022900 5.341267 3.880861 1.348616 12 C 4.075477 3.054714 5.865126 2.437054 1.456520 13 C 4.046216 2.904894 4.900839 1.417437 2.530702 14 C 2.860102 3.032047 5.910149 2.457057 3.877561 15 C 3.744178 3.795677 5.634487 3.014438 5.113041 16 C 1.748698 4.280254 7.190972 2.948528 4.310951 17 C 1.724692 6.405242 9.561545 4.998845 5.968519 18 C 2.553451 6.428043 8.808712 4.104231 5.436381 19 C 8.208732 11.683493 12.274771 8.029477 9.360897 20 C 3.997022 7.723090 9.502638 4.787878 6.185717 21 C 4.713676 8.828160 10.864656 6.110931 7.182653 22 C 6.089299 10.058510 11.659654 7.002786 8.114438 23 C 6.785168 10.323260 11.237842 6.815001 8.182914 24 C 6.316467 9.401900 9.927535 5.659199 7.323488 25 C 5.000705 8.075134 8.990456 4.517970 6.280616 26 C 5.292262 2.384997 3.639974 2.372440 3.048570 27 C 6.452586 3.634330 2.356975 2.658219 3.702358 28 C 7.621786 4.079188 1.361576 4.041355 4.715440 29 C 7.881786 3.624524 2.361563 4.964072 5.190868 30 C 6.968493 2.347672 3.619508 4.816208 4.743830 31 C 5.647750 1.367383 4.073762 3.704059 3.709093 32 H 8.023481 6.955868 6.961211 4.929015 3.138240 33 H 6.768294 3.402951 5.136661 4.349159 2.139425 34 H 4.121892 4.822900 5.735261 0.976260 3.335152 35 H 2.838369 2.326247 6.279737 3.369688 4.118272 36 H 2.452780 7.310173 10.638605 6.058566 6.878119 37 H 4.437636 8.845982 11.401076 6.610389 7.416297 38 H 6.780814 10.923157 12.708212 8.020148 8.957255 39 H 7.139582 9.833205 9.758861 5.846731 7.658394 40 H 4.950515 7.447737 7.979615 3.676800 5.782781 41 H 6.589495 4.525358 2.588195 2.258366 3.823190 42 H 8.914442 4.508577 2.604376 6.005821 6.157936 43 H 7.412255 2.555334 4.516670 5.785376 5.468203 44 H 4.106644 2.372380 6.217080 3.376205 2.074893 45 H 3.488766 3.897640 6.788907 2.717694 2.048667 46 H 4.242650 4.652062 5.504731 2.709840 5.284735 47 H 3.491254 4.361906 6.615007 3.993647 6.002182 48 H 4.634372 3.431933 4.933043 3.416157 5.308681 6 7 8 9 10 6 N 0.000000 7 N 2.259551 0.000000 8 N 4.594664 6.561876 0.000000 9 N 9.433092 11.553936 7.643369 0.000000 10 C 1.321773 1.361799 5.893060 10.261927 0.000000 11 C 2.208386 1.324343 5.770361 11.564830 2.098826 12 C 2.456217 3.617683 3.437461 10.160620 3.497757 13 C 3.370782 4.472601 3.012122 10.077162 4.372141 14 C 4.682194 5.948312 2.487035 10.071543 5.805276 15 C 5.859406 7.027642 3.182544 10.375624 6.914732 16 C 4.793850 6.490601 1.303312 8.903932 6.066959 17 C 6.099103 8.088785 2.309490 7.761973 7.413175 18 C 5.376847 7.483978 1.384289 6.866214 6.687004 19 C 8.498702 10.667517 6.503742 1.156735 9.405156 20 C 5.814070 8.039108 2.471955 5.393087 7.050381 21 C 6.716081 8.964210 3.745275 4.828887 7.909364 22 C 7.468772 9.724695 4.892183 3.506366 8.564741 23 C 7.433011 9.653547 5.107151 2.585255 8.447879 24 C 6.626354 8.799068 4.265617 3.506464 7.645654 25 C 5.770804 7.956811 2.882610 4.830323 6.910138 26 C 4.093108 4.437131 4.466760 11.407356 4.738391 27 C 4.480447 4.586759 5.213869 11.555778 4.893817 28 C 5.556195 5.162580 6.557697 12.862093 5.734001 29 C 6.241666 5.594890 7.245592 13.967990 6.387038 30 C 5.970291 5.467181 6.733289 13.856538 6.267479 31 C 4.962559 4.904302 5.413954 12.645015 5.488926 32 H 2.101655 2.154680 6.528662 10.025765 1.079592 33 H 3.237671 2.146693 6.244940 12.481774 3.154804 34 H 3.409588 5.171786 1.942653 8.206903 4.559544 35 H 5.120156 6.143367 3.324102 10.962987 6.177731 36 H 6.949665 8.958476 3.352230 7.719511 8.245659 37 H 7.051435 9.254175 4.086952 5.628701 8.262464 38 H 8.284969 10.526853 5.847622 3.491715 9.349211 39 H 6.903863 8.972940 4.901535 3.492030 7.815752 40 H 5.368482 7.445876 2.537984 5.639381 6.486083 41 H 4.286348 4.677119 4.954925 10.742561 4.723191 42 H 7.185242 6.320496 8.314523 14.962466 7.209410 43 H 6.756809 6.116408 7.496302 14.775645 7.018658 44 H 3.262930 3.959397 4.122217 11.074728 4.122880 45 H 2.528536 4.191028 2.831429 9.330684 3.758654 46 H 5.817163 7.120652 3.009505 9.654333 6.864747 47 H 6.744858 7.996578 3.471329 10.545334 7.859074 48 H 6.194389 7.031657 4.191176 11.341261 7.110701 11 12 13 14 15 11 C 0.000000 12 C 2.537232 0.000000 13 C 3.421275 1.562140 0.000000 14 C 4.823962 2.551961 1.575159 0.000000 15 C 5.947498 3.942390 2.589605 1.542460 0.000000 16 C 5.493845 2.989884 2.541515 1.510764 2.494942 17 C 7.253530 4.811034 4.843463 3.930765 4.698609 18 C 6.769468 4.443497 4.311166 3.686813 4.366403 19 C 10.597016 9.085669 8.997905 8.946244 9.281163 20 C 7.529682 5.448627 5.334644 4.952230 5.495432 21 C 8.522745 6.497035 6.584063 6.169471 6.787458 22 C 9.431007 7.589179 7.656540 7.369002 7.902820 23 C 9.461763 7.791408 7.696779 7.569840 7.953818 24 C 8.578148 6.943895 6.662573 6.621299 6.890521 25 C 7.573763 5.733983 5.401938 5.257339 5.581108 26 C 3.349630 2.540448 1.533029 2.557577 3.015866 27 C 3.799233 3.608963 2.544482 3.645327 3.697609 28 C 4.460664 4.751426 3.816312 4.788445 4.673648 29 C 4.754813 5.125541 4.369818 5.151867 5.100828 30 C 4.396095 4.436555 3.865176 4.447411 4.627273 31 C 3.693440 3.149069 2.576779 3.151567 3.611058 32 H 3.141255 4.483411 5.304581 6.719527 7.787040 33 H 1.078630 2.874432 3.610217 4.883014 5.938893 34 H 4.497778 2.711428 1.945614 2.479555 3.090740 35 H 4.906870 2.727870 2.170543 1.090768 2.152318 36 H 8.156145 5.758068 5.896769 4.963544 5.697176 37 H 8.744557 6.643411 6.874529 6.338826 7.067164 38 H 10.263129 8.447018 8.615492 8.297550 8.877985 39 H 8.842079 7.400857 7.001346 7.092844 7.228545 40 H 7.025363 5.245107 4.687339 4.636059 4.815696 41 H 4.101006 3.845568 2.737478 3.886952 3.868701 42 H 5.585983 6.172639 5.451654 6.200100 6.059380 43 H 5.027688 5.118133 4.713118 5.120136 5.328068 44 H 2.729609 1.089125 2.194623 2.804054 4.224491 45 H 3.308920 1.088462 2.179307 2.740660 4.203021 46 H 6.180833 4.279902 2.835801 2.184003 1.090953 47 H 6.879170 4.720658 3.532721 2.171983 1.091696 48 H 5.921376 4.258870 2.852552 2.182664 1.091073 16 17 18 19 20 16 C 0.000000 17 C 2.442612 0.000000 18 C 2.237353 1.371089 0.000000 19 C 7.756548 6.618922 5.709489 0.000000 20 C 3.607058 2.538614 1.473210 4.236354 0.000000 21 C 4.736873 3.030260 2.507468 3.720362 1.404926 22 C 5.994090 4.409530 3.780721 2.454281 2.428460 23 C 6.344379 5.215452 4.280978 1.428520 2.807834 24 C 5.557854 4.952473 3.773171 2.453874 2.428578 25 C 4.172683 3.772119 2.494623 3.721402 1.404053 26 C 3.892349 6.283141 5.799642 10.356793 6.813764 27 C 4.896000 7.267597 6.585903 10.570755 7.404739 28 C 6.147658 8.558591 7.934408 11.898090 8.778843 29 C 6.612043 9.035485 8.597514 12.964658 9.593641 30 C 5.910823 8.271752 8.018562 12.801562 9.153915 31 C 4.572530 6.912503 6.671494 11.569219 7.832495 32 H 6.862061 8.021338 7.214174 9.257589 7.377374 33 H 5.760077 7.659274 7.301422 11.484504 8.204338 34 H 2.437942 4.201182 3.194656 7.149761 3.814131 35 H 2.117162 4.266387 4.338912 9.823784 5.713770 36 H 3.498487 1.078092 2.214313 6.616056 2.943690 37 H 4.846265 2.741405 2.733539 4.581794 2.163536 38 H 6.878853 5.067538 4.650660 2.677897 3.408657 39 H 6.195701 5.889707 4.639810 2.677413 3.408899 40 H 3.797301 4.048194 2.698116 4.590554 2.153194 41 H 4.910974 7.160767 6.303064 9.800492 6.934138 42 H 7.673606 10.099968 9.670055 13.975260 10.658883 43 H 6.558269 8.838255 8.725179 13.702351 9.936151 44 H 3.378904 5.134985 5.039864 9.982045 6.187429 45 H 2.578983 3.953890 3.601869 8.243574 4.570240 46 H 2.785900 4.828535 4.215260 8.597130 5.108203 47 H 2.697930 4.504896 4.407297 9.442368 5.590249 48 H 3.448685 5.729910 5.422556 10.262588 6.544550 21 22 23 24 25 21 C 0.000000 22 C 1.385783 0.000000 23 C 2.414486 1.404047 0.000000 24 C 2.790117 2.427513 1.402636 0.000000 25 C 2.415441 2.790560 2.414795 1.387287 0.000000 26 C 8.093971 9.139241 9.095603 7.981034 6.765595 27 C 8.742399 9.652738 9.409015 8.182595 7.094534 28 C 10.121470 11.031093 10.760750 9.510648 8.447377 29 C 10.903623 11.912416 11.765099 10.565872 9.421216 30 C 10.400872 11.510889 11.526233 10.419628 9.184290 31 C 9.052831 10.187284 10.265516 9.212139 7.944698 32 H 8.141804 8.639809 8.433923 7.692466 7.135529 33 H 9.229737 10.219315 10.300156 9.393876 8.311617 34 H 5.147606 6.046075 5.896658 4.776938 3.581436 35 H 6.820204 8.092055 8.423715 7.562857 6.185088 36 H 2.931882 4.254986 5.284531 5.297821 4.300757 37 H 1.082688 2.129599 3.388774 3.872610 3.402906 38 H 2.144775 1.082680 2.159261 3.408956 3.873222 39 H 3.872940 3.409153 2.157831 1.082825 2.146337 40 H 3.396772 3.872170 3.393673 2.139208 1.081617 41 H 8.286457 9.082271 8.709420 7.434165 6.447912 42 H 11.976443 12.973495 12.795939 11.575429 10.453297 43 H 11.139614 12.301876 12.398124 11.334776 10.066224 44 H 7.159648 8.331825 8.656418 7.875408 6.625409 45 H 5.517297 6.627140 6.933086 6.208288 5.009066 46 H 6.464725 7.451550 7.332991 6.175043 4.946404 47 H 6.786913 7.942220 8.100635 7.135793 5.825675 48 H 7.851491 8.954501 8.957365 7.843244 6.561277 26 27 28 29 30 26 C 0.000000 27 C 1.398738 0.000000 28 C 2.408856 1.384179 0.000000 29 C 2.836865 2.433365 1.383937 0.000000 30 C 2.450500 2.788071 2.376533 1.392404 0.000000 31 C 1.396286 2.376787 2.712232 2.395172 1.384403 32 H 5.714256 5.736474 6.550030 7.287253 7.269898 33 H 3.180618 3.725748 4.139754 4.129631 3.631551 34 H 3.209077 3.611372 4.992575 5.888464 5.652942 35 H 2.793534 4.076587 5.035982 5.106216 4.150421 36 H 7.332442 8.340105 9.626358 10.072832 9.264095 37 H 8.400221 9.190010 10.558318 11.229943 10.603420 38 H 10.116918 10.675724 12.057457 12.911237 12.464420 39 H 8.199075 8.216544 9.488875 10.633394 10.628481 40 H 5.945100 6.158942 7.487285 8.506905 8.360256 41 H 2.150445 1.080218 2.142977 3.403548 3.868100 42 H 3.918794 3.408561 2.149191 1.082105 2.164106 43 H 3.415789 3.870039 3.372802 2.162469 1.082476 44 H 2.782454 4.036445 4.983777 5.060191 4.125327 45 H 3.478322 4.499222 5.727684 6.171735 5.474258 46 H 3.352409 3.693772 4.750700 5.440280 5.213185 47 H 4.020843 4.759664 5.656920 5.962777 5.389819 48 H 2.682632 3.234923 3.953193 4.238540 3.824615 31 32 33 34 35 31 C 0.000000 32 H 6.529154 0.000000 33 H 3.116379 4.167584 0.000000 34 H 4.456790 5.207469 5.047906 0.000000 35 H 2.876894 7.162035 4.768855 3.481881 0.000000 36 H 7.906083 8.803025 8.568826 5.241687 5.204728 37 H 9.230387 8.551235 9.393297 5.674966 6.837088 38 H 11.123815 9.378714 11.058458 7.067037 8.958210 39 H 9.498985 7.786637 9.678126 5.060460 8.097494 40 H 7.180596 6.780012 7.720994 2.797954 5.647150 41 H 3.365813 5.429548 4.290944 3.167759 4.553081 42 H 3.387507 8.065773 4.897279 6.938697 6.112354 43 H 2.136365 8.039122 4.122832 6.576271 4.621555 44 H 2.873619 5.155760 2.704414 3.678729 2.533304 45 H 4.145933 4.606600 3.803410 2.594341 3.016748 46 H 4.248719 7.637097 6.319182 2.690212 3.065879 47 H 4.416446 8.731025 6.837039 3.899470 2.496757 48 H 3.043693 8.026339 5.752031 3.763684 2.478471 36 37 38 39 40 36 H 0.000000 37 H 2.305775 0.000000 38 H 4.708579 2.450243 0.000000 39 H 6.310803 4.955410 4.304536 0.000000 40 H 4.777602 4.300686 4.954837 2.465455 0.000000 41 H 8.234635 8.842712 10.125789 7.368627 5.470323 42 H 11.133825 12.309846 13.978228 11.600678 9.518226 43 H 9.782123 11.261264 13.225768 11.594299 9.281761 44 H 6.013404 7.166232 9.137351 8.392012 6.181906 45 H 4.848741 5.614970 7.442630 6.775416 4.690856 46 H 5.839491 6.900959 8.472991 6.397866 4.074891 47 H 5.396537 6.973602 8.866637 7.551756 5.177885 48 H 6.724758 8.132979 9.940186 8.105365 5.730170 41 42 43 44 45 41 H 0.000000 42 H 4.287197 0.000000 43 H 4.950196 2.519716 0.000000 44 H 4.512846 6.061200 4.605538 0.000000 45 H 4.567662 7.230168 6.131560 1.765334 0.000000 46 H 3.560711 6.386934 6.035450 4.794457 4.460064 47 H 4.949371 6.871372 5.954227 4.885278 4.839485 48 H 3.619748 5.130365 4.503927 4.413929 4.755910 46 47 48 46 H 0.000000 47 H 1.770521 0.000000 48 H 1.772528 1.767043 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): 0.2255704 0.0705445 0.0649045 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 3100.7120713478 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.02D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.36D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-74642.chk" B after Tr= -0.007402 0.000367 0.000401 Rot= 1.000000 0.000012 -0.000069 0.000189 Ang= 0.02 deg. ExpMin= 3.60D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40936908. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1499. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2428 621. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1499. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3141 1514. Error on total polarization charges = 0.02174 SCF Done: E(RB3LYP) = -1795.82638548 A.U. after 11 cycles NFock= 11 Conv=0.36D-08 -V/T= 2.0034 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000125341 -0.000015463 0.000046759 2 9 0.000006011 -0.000008054 -0.000014503 3 9 -0.000007246 -0.000001366 0.000023871 4 8 0.000045725 -0.000062514 0.000016944 5 7 0.000093469 0.000150988 -0.000003481 6 7 0.000010954 -0.000043319 0.000065452 7 7 0.000024156 0.000119060 -0.000111138 8 7 -0.000080807 0.000012810 -0.000020322 9 7 0.000153445 -0.000052951 0.000128113 10 6 -0.000131798 -0.000135139 0.000045720 11 6 0.000094909 0.000005746 -0.000054103 12 6 -0.000084122 -0.000048100 0.000015070 13 6 0.000096034 0.000056430 -0.000071850 14 6 -0.000265939 -0.000038077 -0.000034990 15 6 0.000061824 0.000003718 -0.000018030 16 6 0.000272753 -0.000007257 -0.000014886 17 6 0.000017779 0.000051097 -0.000070432 18 6 -0.000004073 -0.000024088 0.000036231 19 6 -0.000222907 0.000056004 -0.000189940 20 6 -0.000044989 0.000020004 -0.000021459 21 6 -0.000039164 0.000000606 0.000034043 22 6 0.000010115 -0.000006745 0.000107245 23 6 0.000031914 0.000006812 0.000023953 24 6 0.000109663 -0.000049214 -0.000023787 25 6 0.000041775 0.000012211 -0.000010287 26 6 -0.000090142 0.000055396 0.000026230 27 6 -0.000059349 0.000061707 -0.000006657 28 6 0.000133698 -0.000051949 -0.000018103 29 6 -0.000131793 0.000030543 0.000057433 30 6 0.000030738 0.000004493 -0.000071740 31 6 0.000061488 -0.000050020 0.000096780 32 1 -0.000012374 -0.000001315 -0.000015974 33 1 -0.000032857 -0.000017921 0.000051126 34 1 0.000026721 0.000010542 0.000037822 35 1 0.000010194 -0.000037468 0.000033363 36 1 0.000013341 0.000023864 0.000001793 37 1 0.000008991 -0.000037633 -0.000007085 38 1 -0.000011969 0.000009153 -0.000023093 39 1 -0.000020586 0.000009650 -0.000011162 40 1 -0.000001275 -0.000004643 0.000012881 41 1 0.000019217 -0.000024686 -0.000023889 42 1 -0.000005521 0.000010184 -0.000018421 43 1 0.000021551 -0.000000277 -0.000005825 44 1 0.000023123 -0.000025795 0.000031571 45 1 0.000002848 0.000015861 -0.000042302 46 1 -0.000026121 -0.000018982 -0.000010566 47 1 -0.000005779 0.000021889 0.000000361 48 1 -0.000018283 0.000014208 0.000021262 ------------------------------------------------------------------- Cartesian Forces: Max 0.000272753 RMS 0.000065084 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000202330 RMS 0.000034551 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= -1.97D-06 DEPred=-2.18D-06 R= 9.01D-01 TightC=F SS= 1.41D+00 RLast= 2.24D-02 DXNew= 7.1099D-01 6.7179D-02 Trust test= 9.01D-01 RLast= 2.24D-02 DXMaxT set to 4.23D-01 ITU= 1 1 0 1 0 1 0 -1 1 0 Eigenvalues --- 0.00087 0.00231 0.00287 0.00649 0.00817 Eigenvalues --- 0.00945 0.01064 0.01252 0.01547 0.01583 Eigenvalues --- 0.01759 0.01772 0.01921 0.02042 0.02056 Eigenvalues --- 0.02069 0.02118 0.02121 0.02147 0.02156 Eigenvalues --- 0.02158 0.02161 0.02188 0.02194 0.02200 Eigenvalues --- 0.02228 0.02231 0.02245 0.02261 0.02282 Eigenvalues --- 0.02287 0.02340 0.02454 0.02487 0.02518 Eigenvalues --- 0.02712 0.04261 0.04361 0.04893 0.05148 Eigenvalues --- 0.05380 0.05461 0.05595 0.05726 0.05987 Eigenvalues --- 0.06857 0.07971 0.08645 0.09702 0.12854 Eigenvalues --- 0.15675 0.15942 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16005 Eigenvalues --- 0.16021 0.16066 0.16151 0.16359 0.17684 Eigenvalues --- 0.18163 0.19326 0.20884 0.22039 0.22148 Eigenvalues --- 0.22485 0.22892 0.23212 0.23610 0.23915 Eigenvalues --- 0.24188 0.24326 0.24642 0.24985 0.25000 Eigenvalues --- 0.25016 0.25021 0.25345 0.25585 0.25736 Eigenvalues --- 0.26739 0.27018 0.28320 0.28853 0.29520 Eigenvalues --- 0.30035 0.32198 0.34161 0.34579 0.34741 Eigenvalues --- 0.34796 0.34814 0.35000 0.35115 0.35464 Eigenvalues --- 0.35610 0.35646 0.35674 0.35707 0.35762 Eigenvalues --- 0.35793 0.35944 0.36129 0.36237 0.36696 Eigenvalues --- 0.37544 0.38526 0.41091 0.41494 0.42162 Eigenvalues --- 0.42284 0.42817 0.43642 0.45194 0.45658 Eigenvalues --- 0.46334 0.46421 0.46499 0.46793 0.47150 Eigenvalues --- 0.47966 0.48182 0.48514 0.49217 0.50617 Eigenvalues --- 0.51389 0.51785 0.53344 0.54220 0.59096 Eigenvalues --- 0.64273 0.64599 1.31174 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-3.81576446D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.64189 -0.23727 -0.15043 -0.07462 -0.08660 RFO-DIIS coefs: -0.14914 0.02444 0.01325 0.03659 -0.01810 Iteration 1 RMS(Cart)= 0.00889101 RMS(Int)= 0.00001819 Iteration 2 RMS(Cart)= 0.00003566 RMS(Int)= 0.00000063 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000063 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30456 0.00010 -0.00050 0.00028 -0.00022 3.30434 R2 3.25920 -0.00004 -0.00011 -0.00004 -0.00015 3.25905 R3 2.58398 -0.00002 0.00007 -0.00001 0.00006 2.58404 R4 2.57301 -0.00002 0.00003 -0.00010 -0.00006 2.57294 R5 2.67857 0.00010 -0.00012 0.00016 0.00004 2.67860 R6 1.84486 0.00002 -0.00017 0.00007 -0.00009 1.84477 R7 2.57110 -0.00005 0.00007 -0.00018 -0.00010 2.57099 R8 2.54851 0.00002 -0.00002 0.00013 0.00011 2.54862 R9 2.75242 0.00008 -0.00008 0.00011 0.00002 2.75245 R10 2.49779 -0.00006 0.00010 -0.00010 0.00000 2.49779 R11 2.57343 0.00011 -0.00009 0.00018 0.00009 2.57352 R12 2.50265 -0.00003 0.00011 -0.00018 -0.00008 2.50257 R13 2.46290 -0.00004 0.00018 -0.00005 0.00013 2.46303 R14 2.61593 0.00003 -0.00003 0.00004 0.00001 2.61594 R15 2.18591 0.00020 -0.00002 0.00011 0.00009 2.18600 R16 2.04013 -0.00002 0.00005 -0.00008 -0.00002 2.04011 R17 2.03832 -0.00002 0.00003 -0.00005 -0.00002 2.03829 R18 2.95202 0.00001 -0.00000 0.00001 0.00001 2.95202 R19 2.05815 -0.00004 -0.00006 -0.00005 -0.00011 2.05804 R20 2.05690 -0.00005 0.00005 -0.00009 -0.00004 2.05686 R21 2.97662 0.00014 -0.00021 0.00062 0.00040 2.97702 R22 2.89701 -0.00004 0.00035 -0.00022 0.00013 2.89714 R23 2.91483 -0.00001 -0.00004 -0.00000 -0.00005 2.91478 R24 2.85493 -0.00001 -0.00012 0.00005 -0.00007 2.85486 R25 2.06125 -0.00004 -0.00006 -0.00007 -0.00012 2.06113 R26 2.06160 -0.00001 0.00000 -0.00003 -0.00003 2.06157 R27 2.06301 -0.00001 -0.00006 0.00001 -0.00005 2.06296 R28 2.06183 -0.00002 0.00005 -0.00005 -0.00001 2.06182 R29 2.59098 -0.00001 0.00015 -0.00004 0.00011 2.59109 R30 2.03730 -0.00001 -0.00000 -0.00003 -0.00003 2.03727 R31 2.78396 0.00003 0.00002 0.00010 0.00012 2.78408 R32 2.69951 -0.00009 -0.00007 -0.00012 -0.00019 2.69932 R33 2.65493 0.00006 0.00014 0.00006 0.00020 2.65513 R34 2.65328 0.00007 0.00013 0.00006 0.00019 2.65347 R35 2.61875 0.00003 -0.00020 0.00008 -0.00012 2.61863 R36 2.04598 -0.00002 -0.00005 -0.00004 -0.00010 2.04588 R37 2.65326 0.00004 0.00017 0.00001 0.00018 2.65344 R38 2.04597 -0.00002 0.00004 -0.00005 -0.00001 2.04595 R39 2.65060 0.00003 -0.00000 0.00003 0.00002 2.65062 R40 2.62159 0.00002 -0.00007 0.00007 -0.00000 2.62159 R41 2.04624 -0.00002 0.00006 -0.00005 0.00001 2.04625 R42 2.04396 -0.00001 -0.00005 -0.00003 -0.00007 2.04389 R43 2.64323 0.00002 -0.00002 0.00001 -0.00001 2.64322 R44 2.63860 -0.00009 0.00011 -0.00017 -0.00006 2.63853 R45 2.61572 -0.00001 0.00008 -0.00003 0.00005 2.61577 R46 2.04132 0.00002 -0.00005 0.00006 0.00001 2.04133 R47 2.61526 0.00007 -0.00006 0.00012 0.00006 2.61533 R48 2.63126 -0.00007 0.00001 -0.00009 -0.00008 2.63118 R49 2.04488 0.00002 -0.00001 0.00004 0.00004 2.04492 R50 2.61614 0.00005 -0.00009 0.00008 -0.00001 2.61613 R51 2.04558 -0.00001 0.00000 -0.00003 -0.00002 2.04556 A1 1.55983 -0.00004 0.00012 -0.00012 0.00001 1.55983 A2 1.87281 0.00003 -0.00008 0.00043 0.00035 1.87317 A3 1.90596 0.00007 -0.00028 0.00036 0.00008 1.90604 A4 2.11749 -0.00010 0.00102 -0.00054 0.00048 2.11796 A5 2.25969 0.00003 -0.00076 0.00019 -0.00058 2.25911 A6 1.79557 -0.00008 0.00058 -0.00067 -0.00009 1.79548 A7 1.79351 -0.00010 0.00052 -0.00058 -0.00006 1.79345 A8 1.96651 0.00001 -0.00022 0.00014 -0.00007 1.96643 A9 2.00179 0.00010 -0.00069 0.00078 0.00009 2.00188 A10 2.12600 -0.00004 0.00026 -0.00036 -0.00010 2.12589 A11 2.15537 -0.00006 0.00043 -0.00042 0.00001 2.15538 A12 1.92793 0.00001 -0.00013 0.00011 -0.00002 1.92791 A13 2.15103 -0.00005 0.00001 -0.00023 -0.00022 2.15081 A14 2.20418 0.00004 0.00013 0.00011 0.00024 2.20442 A15 1.98771 -0.00003 0.00018 -0.00001 0.00017 1.98788 A16 1.89064 0.00001 -0.00061 0.00019 -0.00043 1.89021 A17 1.85559 0.00001 0.00097 -0.00023 0.00074 1.85632 A18 1.92804 0.00001 -0.00040 0.00015 -0.00025 1.92779 A19 1.90776 0.00001 0.00009 -0.00010 -0.00001 1.90775 A20 1.89064 -0.00001 -0.00019 -0.00001 -0.00021 1.89043 A21 1.91391 -0.00000 0.00008 0.00002 0.00010 1.91401 A22 1.92454 -0.00000 -0.00059 0.00053 -0.00006 1.92448 A23 1.86715 0.00002 0.00042 -0.00017 0.00025 1.86740 A24 1.90002 0.00001 0.00006 -0.00001 0.00005 1.90007 A25 1.92548 -0.00003 0.00004 -0.00032 -0.00029 1.92520 A26 1.93269 0.00001 -0.00001 -0.00004 -0.00005 1.93264 A27 1.96042 -0.00001 -0.00027 0.00011 -0.00016 1.96026 A28 1.93510 -0.00004 -0.00052 0.00023 -0.00029 1.93481 A29 1.87838 0.00003 0.00040 0.00004 0.00044 1.87882 A30 1.91282 0.00004 0.00003 0.00020 0.00022 1.91304 A31 1.89237 -0.00002 0.00003 -0.00019 -0.00016 1.89220 A32 1.88232 -0.00001 0.00038 -0.00042 -0.00004 1.88228 A33 1.93554 0.00006 -0.00007 0.00034 0.00027 1.93581 A34 1.91818 -0.00003 -0.00009 -0.00016 -0.00024 1.91794 A35 1.93356 -0.00003 0.00011 -0.00019 -0.00008 1.93348 A36 1.89233 -0.00001 -0.00003 0.00000 -0.00002 1.89231 A37 1.89628 0.00000 -0.00002 0.00011 0.00009 1.89637 A38 1.88674 0.00001 0.00010 -0.00012 -0.00002 1.88673 A39 1.97983 0.00001 0.00014 -0.00006 0.00008 1.97991 A40 2.13823 -0.00013 0.00085 -0.00058 0.00027 2.13850 A41 2.16489 0.00012 -0.00099 0.00062 -0.00037 2.16452 A42 1.93071 0.00005 -0.00015 0.00022 0.00007 1.93078 A43 2.10059 -0.00002 -0.00025 -0.00006 -0.00031 2.10028 A44 2.25171 -0.00003 0.00040 -0.00016 0.00024 2.25195 A45 1.98784 -0.00003 0.00011 -0.00019 -0.00007 1.98777 A46 2.09004 0.00003 -0.00014 0.00014 -0.00000 2.09004 A47 2.20518 -0.00000 0.00004 0.00004 0.00008 2.20526 A48 2.11502 0.00001 0.00005 0.00005 0.00010 2.11512 A49 2.09802 0.00001 0.00001 0.00003 0.00004 2.09806 A50 2.07015 -0.00001 -0.00006 -0.00008 -0.00014 2.07001 A51 2.11117 0.00001 0.00004 0.00005 0.00009 2.11126 A52 2.09963 0.00000 0.00029 -0.00003 0.00025 2.09988 A53 2.07230 -0.00001 -0.00032 -0.00001 -0.00033 2.07197 A54 2.09211 -0.00002 -0.00002 -0.00004 -0.00007 2.09204 A55 2.09713 -0.00001 -0.00009 -0.00001 -0.00010 2.09703 A56 2.09391 0.00003 0.00011 0.00006 0.00017 2.09409 A57 2.09606 -0.00002 -0.00005 -0.00004 -0.00009 2.09597 A58 2.09721 -0.00003 0.00001 -0.00003 -0.00002 2.09718 A59 2.08992 0.00005 0.00004 0.00007 0.00011 2.09003 A60 2.09245 -0.00004 -0.00003 -0.00008 -0.00011 2.09234 A61 2.09346 0.00004 0.00010 0.00008 0.00018 2.09364 A62 2.09728 0.00000 -0.00007 -0.00000 -0.00007 2.09721 A63 2.11055 0.00002 0.00003 0.00009 0.00012 2.11067 A64 2.08542 -0.00001 0.00011 -0.00007 0.00004 2.08546 A65 2.08719 -0.00001 -0.00015 -0.00001 -0.00016 2.08703 A66 2.10072 0.00000 0.00019 -0.00010 0.00009 2.10081 A67 2.14908 0.00001 -0.00011 0.00008 -0.00002 2.14906 A68 2.03335 -0.00001 -0.00008 0.00001 -0.00007 2.03328 A69 2.09263 0.00004 -0.00005 0.00013 0.00009 2.09271 A70 2.09063 0.00001 -0.00007 0.00007 0.00000 2.09063 A71 2.09993 -0.00005 0.00012 -0.00021 -0.00009 2.09984 A72 2.06427 0.00000 -0.00001 0.00003 0.00002 2.06429 A73 2.07110 0.00005 -0.00007 0.00017 0.00010 2.07121 A74 2.14781 -0.00006 0.00008 -0.00020 -0.00013 2.14768 A75 2.05494 0.00001 -0.00001 0.00008 0.00007 2.05501 A76 2.10803 0.00000 -0.00003 -0.00003 -0.00006 2.10797 A77 2.12022 -0.00002 0.00004 -0.00005 -0.00002 2.12020 A78 2.08062 0.00001 -0.00007 0.00003 -0.00004 2.08058 A79 2.11695 -0.00002 0.00004 -0.00008 -0.00004 2.11691 A80 2.08561 0.00001 0.00003 0.00005 0.00008 2.08569 A81 2.08222 0.00001 -0.00010 0.00006 -0.00004 2.08218 A82 2.04395 -0.00001 -0.00003 -0.00001 -0.00004 2.04391 A83 2.15702 0.00000 0.00013 -0.00005 0.00008 2.15710 A84 3.14140 -0.00001 0.00029 -0.00002 0.00027 3.14168 A85 3.14340 -0.00008 0.00163 -0.00378 -0.00215 3.14124 D1 -0.00085 0.00001 0.00069 0.00024 0.00094 0.00009 D2 3.11791 -0.00000 0.00099 -0.00071 0.00028 3.11819 D3 0.00670 -0.00001 -0.00100 -0.00027 -0.00127 0.00543 D4 -3.11634 -0.00001 -0.00103 -0.00041 -0.00145 -3.11779 D5 1.32440 -0.00001 0.00388 -0.00141 0.00247 1.32686 D6 -0.76758 -0.00002 0.00413 -0.00174 0.00238 -0.76520 D7 -2.87052 -0.00004 0.00422 -0.00189 0.00233 -2.86819 D8 -0.00426 -0.00000 -0.00041 0.00005 -0.00036 -0.00462 D9 -3.13608 -0.00001 0.00199 -0.00072 0.00128 -3.13481 D10 0.00420 -0.00000 0.00049 -0.00017 0.00032 0.00452 D11 -3.12763 0.00002 -0.00027 0.00044 0.00017 -3.12745 D12 3.13499 0.00001 -0.00216 0.00068 -0.00148 3.13350 D13 0.00316 0.00003 -0.00292 0.00129 -0.00163 0.00153 D14 -1.61639 0.00001 0.00457 0.00010 0.00467 -1.61172 D15 2.51416 0.00000 0.00542 -0.00023 0.00519 2.51935 D16 0.48545 0.00001 0.00545 -0.00018 0.00526 0.49071 D17 1.53715 -0.00001 0.00750 -0.00084 0.00667 1.54382 D18 -0.61549 -0.00001 0.00836 -0.00117 0.00719 -0.60830 D19 -2.64420 -0.00001 0.00838 -0.00112 0.00726 -2.63694 D20 0.00308 0.00000 0.00022 0.00008 0.00030 0.00338 D21 3.13748 0.00000 0.00008 0.00012 0.00020 3.13769 D22 -0.00067 -0.00000 0.00006 -0.00018 -0.00012 -0.00078 D23 -3.13494 -0.00000 0.00020 -0.00022 -0.00002 -3.13496 D24 -0.00215 0.00000 -0.00033 0.00020 -0.00013 -0.00228 D25 3.12930 -0.00001 0.00045 -0.00043 0.00002 3.12933 D26 -0.00527 -0.00000 -0.00019 -0.00014 -0.00033 -0.00560 D27 -3.12363 0.00001 -0.00052 0.00085 0.00033 -3.12330 D28 0.01073 -0.00001 -0.00061 -0.00008 -0.00069 0.01004 D29 3.13717 -0.00000 -0.00040 -0.00006 -0.00046 3.13671 D30 0.95671 -0.00000 0.00542 -0.00123 0.00419 0.96089 D31 3.06361 0.00000 0.00478 -0.00057 0.00420 3.06781 D32 -1.09547 -0.00000 0.00482 -0.00083 0.00399 -1.09148 D33 3.08888 0.00000 0.00444 -0.00087 0.00356 3.09244 D34 -1.08741 0.00001 0.00380 -0.00022 0.00358 -1.08383 D35 1.03670 0.00000 0.00385 -0.00048 0.00337 1.04007 D36 -1.11559 0.00000 0.00401 -0.00086 0.00315 -1.11244 D37 0.99131 0.00001 0.00337 -0.00020 0.00317 0.99448 D38 3.11542 0.00000 0.00342 -0.00046 0.00295 3.11838 D39 -1.09128 -0.00003 -0.00018 -0.00009 -0.00027 -1.09155 D40 1.05545 -0.00000 -0.00072 0.00041 -0.00031 1.05514 D41 3.11025 -0.00002 -0.00031 0.00005 -0.00026 3.10999 D42 3.09156 -0.00003 0.00005 -0.00044 -0.00039 3.09117 D43 -1.04490 -0.00001 -0.00049 0.00006 -0.00043 -1.04533 D44 1.00990 -0.00002 -0.00009 -0.00029 -0.00038 1.00952 D45 0.97184 -0.00000 -0.00003 -0.00000 -0.00003 0.97180 D46 3.11856 0.00002 -0.00057 0.00050 -0.00007 3.11849 D47 -1.10982 0.00001 -0.00016 0.00014 -0.00002 -1.10984 D48 -0.01511 0.00000 -0.00086 0.00005 -0.00081 -0.01592 D49 3.13578 0.00001 -0.00155 0.00057 -0.00098 3.13480 D50 2.06569 -0.00001 -0.00048 -0.00021 -0.00069 2.06500 D51 -1.06660 -0.00000 -0.00117 0.00031 -0.00087 -1.06747 D52 -2.11284 -0.00001 -0.00039 -0.00047 -0.00086 -2.11370 D53 1.03805 -0.00001 -0.00108 0.00005 -0.00103 1.03702 D54 1.03331 -0.00001 -0.00016 0.00077 0.00061 1.03392 D55 3.12541 0.00000 -0.00029 0.00089 0.00059 3.12601 D56 -1.07388 -0.00003 -0.00015 0.00052 0.00037 -1.07351 D57 -1.12589 0.00001 0.00068 0.00025 0.00093 -1.12497 D58 0.96621 0.00002 0.00054 0.00037 0.00091 0.96712 D59 3.05011 -0.00001 0.00068 0.00001 0.00069 3.05080 D60 3.10677 0.00001 0.00019 0.00076 0.00095 3.10772 D61 -1.08431 0.00002 0.00005 0.00088 0.00094 -1.08338 D62 0.99958 -0.00001 0.00020 0.00052 0.00071 1.00030 D63 2.32112 0.00002 -0.00575 0.00180 -0.00395 2.31716 D64 -0.84576 0.00001 -0.00540 0.00073 -0.00467 -0.85043 D65 -1.78808 0.00002 -0.00643 0.00223 -0.00420 -1.79228 D66 1.32823 0.00001 -0.00608 0.00117 -0.00492 1.32331 D67 0.26872 0.00001 -0.00617 0.00187 -0.00430 0.26442 D68 -2.89816 -0.00000 -0.00582 0.00080 -0.00502 -2.90317 D69 -0.01113 0.00001 0.00112 0.00026 0.00138 -0.00975 D70 -3.13639 0.00001 0.00090 0.00024 0.00114 -3.13525 D71 3.10986 0.00002 0.00115 0.00042 0.00157 3.11143 D72 -0.01540 0.00001 0.00092 0.00040 0.00132 -0.01408 D73 2.89279 0.00005 0.01043 0.00262 0.01306 2.90585 D74 -0.25204 0.00004 0.01028 0.00257 0.01285 -0.23919 D75 -0.26600 0.00005 0.01067 0.00264 0.01332 -0.25268 D76 2.87235 0.00005 0.01052 0.00259 0.01311 2.88547 D77 3.12950 0.00000 0.00027 0.00011 0.00038 3.12989 D78 -0.02673 0.00001 0.00096 0.00041 0.00137 -0.02536 D79 -0.00890 0.00000 0.00042 0.00016 0.00058 -0.00831 D80 3.11805 0.00002 0.00111 0.00046 0.00157 3.11962 D81 -3.13149 -0.00000 -0.00029 -0.00004 -0.00033 -3.13182 D82 0.00228 -0.00000 -0.00015 -0.00002 -0.00017 0.00211 D83 0.00694 -0.00000 -0.00044 -0.00009 -0.00053 0.00641 D84 3.14071 -0.00000 -0.00030 -0.00007 -0.00037 3.14035 D85 0.00517 -0.00000 -0.00011 -0.00016 -0.00027 0.00489 D86 3.13867 0.00000 0.00019 0.00002 0.00022 3.13889 D87 -3.12200 -0.00001 -0.00080 -0.00046 -0.00125 -3.12326 D88 0.01150 -0.00001 -0.00049 -0.00027 -0.00076 0.01074 D89 3.14000 0.00000 0.00003 0.00009 0.00013 3.14013 D90 0.00066 0.00000 -0.00019 0.00009 -0.00010 0.00056 D91 0.00648 -0.00000 -0.00027 -0.00009 -0.00036 0.00612 D92 -3.13286 -0.00000 -0.00050 -0.00009 -0.00058 -3.13345 D93 3.14126 -0.00000 -0.00005 -0.00003 -0.00007 3.14119 D94 0.00233 0.00000 -0.00008 -0.00000 -0.00009 0.00224 D95 -0.00258 -0.00000 0.00018 -0.00003 0.00015 -0.00243 D96 -3.14152 0.00000 0.00014 -0.00000 0.00014 -3.14138 D97 -0.00129 0.00000 0.00014 0.00003 0.00017 -0.00112 D98 -3.13505 0.00000 -0.00000 0.00001 0.00001 -3.13505 D99 3.13764 -0.00000 0.00018 0.00000 0.00018 3.13782 D100 0.00388 -0.00000 0.00003 -0.00002 0.00002 0.00389 D101 -3.13362 0.00000 -0.00048 0.00030 -0.00018 -3.13380 D102 0.01000 0.00001 -0.00049 0.00052 0.00003 0.01003 D103 -0.00072 -0.00000 0.00016 -0.00018 -0.00002 -0.00074 D104 -3.14029 0.00001 0.00016 0.00004 0.00019 -3.14010 D105 -0.00597 -0.00001 0.00051 -0.00037 0.00015 -0.00582 D106 3.13486 -0.00000 0.00050 -0.00025 0.00024 3.13510 D107 -3.13860 -0.00000 -0.00015 0.00013 -0.00002 -3.13862 D108 0.00223 0.00000 -0.00017 0.00024 0.00007 0.00230 D109 3.14072 -0.00000 -0.00007 0.00007 0.00000 3.14072 D110 -0.00095 -0.00000 -0.00003 -0.00007 -0.00010 -0.00105 D111 -0.00291 -0.00001 -0.00006 -0.00014 -0.00021 -0.00312 D112 3.13861 -0.00001 -0.00003 -0.00028 -0.00031 3.13830 D113 -3.14049 0.00000 -0.00006 0.00011 0.00005 -3.14044 D114 0.00108 -0.00000 0.00009 -0.00012 -0.00003 0.00105 D115 0.00117 0.00001 -0.00009 0.00025 0.00016 0.00133 D116 -3.14044 0.00000 0.00005 0.00002 0.00007 -3.14037 D117 0.00029 -0.00000 0.00009 -0.00019 -0.00010 0.00018 D118 -3.14073 -0.00000 0.00018 -0.00027 -0.00009 -3.14082 D119 -3.14129 0.00000 -0.00006 0.00005 -0.00001 -3.14130 D120 0.00088 -0.00000 0.00003 -0.00004 -0.00001 0.00088 D121 3.13880 0.00000 0.00003 0.00005 0.00008 3.13888 D122 -0.00204 -0.00000 0.00005 -0.00006 -0.00001 -0.00205 D123 -0.00336 0.00001 -0.00006 0.00013 0.00007 -0.00329 D124 3.13898 0.00000 -0.00004 0.00002 -0.00002 3.13897 Item Value Threshold Converged? Maximum Force 0.000202 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.048827 0.001800 NO RMS Displacement 0.008890 0.001200 NO Predicted change in Energy=-1.656780D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.932213 8.078259 6.764667 2 9 0 -1.991518 10.798046 2.723700 3 9 0 2.436855 9.278595 -0.048080 4 8 0 1.115202 8.457550 4.499057 5 7 0 1.101110 11.307850 5.053054 6 7 0 2.121118 11.125415 5.934696 7 7 0 2.600732 12.820369 4.519366 8 7 0 -0.480599 7.371692 6.519905 9 7 0 3.718103 4.013313 11.952220 10 6 0 2.992476 12.050985 5.572559 11 6 0 1.408942 12.325011 4.222665 12 6 0 -0.098638 10.483359 5.101092 13 6 0 -0.036295 9.221209 4.182733 14 6 0 -1.338458 8.363337 4.406852 15 6 0 -1.392988 7.129303 3.483114 16 6 0 -1.451410 7.923488 5.847710 17 6 0 -2.149341 7.347149 8.116289 18 6 0 -0.847653 7.041047 7.813048 19 6 0 2.948951 4.525727 11.256535 20 6 0 0.130765 6.401552 8.709865 21 6 0 -0.102513 6.306954 10.092164 22 6 0 0.814592 5.692255 10.929593 23 6 0 1.999439 5.158800 10.397449 24 6 0 2.247751 5.252237 9.020122 25 6 0 1.321397 5.867860 8.191003 26 6 0 0.092512 9.638399 2.713123 27 6 0 1.217083 9.267415 1.968703 28 6 0 1.327823 9.657162 0.645124 29 6 0 0.365158 10.411442 -0.002731 30 6 0 -0.760332 10.789142 0.724787 31 6 0 -0.870380 10.400883 2.049061 32 1 0 3.933380 12.178697 6.086252 33 1 0 0.750422 12.670120 3.441213 34 1 0 0.929840 7.983527 5.332080 35 1 0 -2.195934 8.999246 4.183280 36 1 0 -2.691779 7.174357 9.031793 37 1 0 -1.001749 6.727047 10.524594 38 1 0 0.622600 5.628932 11.993223 39 1 0 3.160285 4.841832 8.606153 40 1 0 1.515046 5.931789 7.128822 41 1 0 1.994491 8.675815 2.429714 42 1 0 0.489023 10.694872 -1.039706 43 1 0 -1.548821 11.378698 0.274860 44 1 0 -0.952052 11.105577 4.835387 45 1 0 -0.213592 10.169396 6.136910 46 1 0 -0.532184 6.480060 3.649388 47 1 0 -2.300714 6.556372 3.681934 48 1 0 -1.405289 7.430866 2.434618 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.961004 0.000000 3 F 8.756782 5.440770 0.000000 4 O 4.653861 4.275690 4.805969 0.000000 5 N 5.443121 3.905142 5.650102 2.903673 0.000000 6 N 5.959041 5.227948 6.269294 3.192245 1.360512 7 N 7.625121 5.329444 5.782092 4.608840 2.195770 8 N 2.563115 5.332349 7.435472 2.794548 4.488518 9 N 9.362756 12.798357 13.167080 9.059579 10.375809 10 C 7.232262 5.875887 6.291776 4.193964 2.097475 11 C 6.583487 4.017666 5.345701 3.888435 1.348674 12 C 4.071994 3.055163 5.864653 2.437161 1.456533 13 C 4.044633 2.904839 4.900974 1.417456 2.530853 14 C 2.860178 3.031055 5.910762 2.457199 3.878044 15 C 3.746775 3.794025 5.635289 3.014532 5.113266 16 C 1.748583 4.279514 7.191333 2.948150 4.312857 17 C 1.724614 6.404187 9.561412 4.997459 5.969588 18 C 2.553488 6.428447 8.808630 4.103879 5.442504 19 C 8.208864 11.685867 12.273806 8.030278 9.375227 20 C 3.997121 7.724469 9.502475 4.788230 6.195611 21 C 4.713487 8.833601 10.867547 6.114797 7.200715 22 C 6.089185 10.063798 11.662027 7.006356 8.133309 23 C 6.785391 10.325466 11.237131 6.815765 8.196363 24 C 6.317080 9.400656 9.923689 5.656565 7.329588 25 C 5.001350 8.073013 8.986649 4.514364 6.284007 26 C 5.291315 2.384968 3.640006 2.372732 3.046245 27 C 6.452288 3.634277 2.356986 2.658750 3.700006 28 C 7.621657 4.079230 1.361542 4.041915 4.712326 29 C 7.881248 3.624473 2.361636 4.964509 5.187112 30 C 6.967504 2.347669 3.619542 4.816541 4.740033 31 C 5.646475 1.367416 4.073737 3.704262 3.705851 32 H 8.025597 6.951069 6.948396 4.930339 3.138093 33 H 6.759610 3.396722 5.149919 4.358652 2.139344 34 H 4.120283 4.822810 5.735366 0.976210 3.340406 35 H 2.837936 2.325477 6.280540 3.369981 4.117846 36 H 2.452490 7.308456 10.638365 6.056846 6.877655 37 H 4.437287 8.854751 11.406833 6.616889 7.439323 38 H 6.780391 10.930572 12.712378 8.025351 8.980258 39 H 7.140312 9.829589 9.752127 5.841577 7.659902 40 H 4.951571 7.441878 7.972375 3.668107 5.777732 41 H 6.589484 4.525324 2.588145 2.258975 3.821995 42 H 8.914020 4.508542 2.604459 6.006297 6.154032 43 H 7.411091 2.555378 4.516673 5.785669 5.464274 44 H 4.099733 2.373666 6.218586 3.376197 2.074552 45 H 3.486809 3.899515 6.787672 2.716371 2.049210 46 H 4.244919 4.650974 5.506203 2.710404 5.286349 47 H 3.495450 4.359543 6.615744 3.993827 6.002409 48 H 4.636803 3.430034 4.933555 3.415972 5.307470 6 7 8 9 10 6 N 0.000000 7 N 2.259659 0.000000 8 N 4.604545 6.571517 0.000000 9 N 9.452140 11.578432 7.643157 0.000000 10 C 1.321774 1.361848 5.903854 10.287409 0.000000 11 C 2.208455 1.324302 5.777806 11.582856 2.098781 12 C 2.456511 3.617544 3.441133 10.166954 3.497815 13 C 3.368948 4.474505 3.013385 10.078819 4.371807 14 C 4.683167 5.949371 2.486820 10.070953 5.806428 15 C 5.859020 7.029357 3.180143 10.371037 6.915275 16 C 4.798214 6.493366 1.303379 8.903840 6.071248 17 C 6.105035 8.090561 2.309489 7.762456 7.418551 18 C 5.387381 7.492681 1.384295 6.866298 6.698198 19 C 8.518401 10.691669 6.503614 1.156780 9.430746 20 C 5.829061 8.053710 2.472016 5.393101 7.067402 21 C 6.741412 8.988225 3.746685 4.828841 7.937233 22 C 7.495014 9.751478 4.893197 3.506421 8.595024 23 C 7.451944 9.675384 5.107135 2.585200 8.471594 24 C 6.635519 8.812379 4.264630 3.506289 7.659196 25 C 5.776882 7.965865 2.881193 4.830144 6.919522 26 C 4.087174 4.436058 4.467438 11.408217 4.733575 27 C 4.471974 4.587358 5.214338 11.555574 4.887541 28 C 5.546590 5.161001 6.557958 12.861450 5.725476 29 C 6.232671 5.590177 7.245699 13.967789 6.377676 30 C 5.963136 5.460903 6.733543 13.857254 6.259130 31 C 4.957032 4.899484 5.414459 12.646255 5.482657 32 H 2.101586 2.154722 6.540532 10.056312 1.079580 33 H 3.237650 2.146774 6.250368 12.497387 3.154801 34 H 3.413759 5.181451 1.942835 8.207512 4.566893 35 H 5.121034 6.141819 3.324322 10.963201 6.177604 36 H 6.954628 8.958244 3.352288 7.720601 8.249761 37 H 7.082733 9.282737 4.089584 5.628452 8.295830 38 H 8.316407 10.558803 5.849058 3.491997 9.385308 39 H 6.906517 8.981759 4.899863 3.491957 7.823218 40 H 5.363489 7.445838 2.535094 5.639076 6.484544 41 H 4.278023 4.680973 4.955448 10.741875 4.718604 42 H 7.175750 6.315088 8.314530 14.961962 7.199191 43 H 6.750286 6.108441 7.496518 14.776675 7.010062 44 H 3.263931 3.957607 4.123319 11.079705 4.122683 45 H 2.530955 4.191006 2.836393 9.336671 3.760018 46 H 5.817385 7.125416 3.006249 9.648150 6.867097 47 H 6.745642 7.997695 3.468666 10.539968 7.860222 48 H 6.191590 7.031438 4.189048 11.336382 7.108622 11 12 13 14 15 11 C 0.000000 12 C 2.536949 0.000000 13 C 3.424017 1.562144 0.000000 14 C 4.824623 2.552179 1.575373 0.000000 15 C 5.949212 3.942447 2.589624 1.542435 0.000000 16 C 5.495069 2.990045 2.541412 1.510727 2.495087 17 C 7.252639 4.809636 4.842511 3.930660 4.699557 18 C 6.775201 4.445812 4.311681 3.686667 4.365033 19 C 10.614884 9.092340 8.999883 8.945797 9.276697 20 C 7.540296 5.453166 5.336037 4.952084 5.492756 21 C 8.541224 6.507931 6.589281 6.170822 6.783887 22 C 9.451433 7.600006 7.661438 7.369970 7.898643 23 C 9.477933 7.797708 7.698705 7.569535 7.949809 24 C 8.587393 6.944708 6.661076 6.619826 6.887439 25 C 7.579589 5.732964 5.399491 5.255667 5.578830 26 C 3.351057 2.540254 1.533100 2.557768 3.015819 27 C 3.803426 3.608532 2.544606 3.645917 3.698301 28 C 4.463496 4.751110 3.816485 4.788907 4.674085 29 C 4.754493 5.125357 4.369889 5.151840 5.100453 30 C 4.393153 4.436597 3.865235 4.447062 4.626342 31 C 3.690817 3.149172 2.576798 3.151169 3.610106 32 H 3.141202 4.483511 5.303625 6.720835 7.787355 33 H 1.078618 2.873678 3.614383 4.883058 5.941096 34 H 4.506531 2.712984 1.945834 2.479007 3.089321 35 H 4.904833 2.728300 2.171015 1.090702 2.152126 36 H 8.153089 5.755370 5.895301 4.963389 5.698836 37 H 8.767151 6.658818 6.882742 6.341733 7.063804 38 H 10.287729 8.460917 8.622201 8.299141 8.873312 39 H 8.847606 7.398166 6.997407 7.090403 7.225673 40 H 7.023552 5.237599 4.680425 4.632929 4.814757 41 H 4.107818 3.845083 2.737631 3.887835 3.869930 42 H 5.585352 6.172478 5.451744 6.200059 6.058972 43 H 5.022852 5.118319 4.713170 5.119572 5.326775 44 H 2.727038 1.089069 2.194405 2.802291 4.223012 45 H 3.308114 1.088441 2.179288 2.742312 4.204257 46 H 6.185472 4.280398 2.836240 2.184161 1.090938 47 H 6.879762 4.720633 3.532668 2.171765 1.091671 48 H 5.921964 4.258537 2.852258 2.182584 1.091070 16 17 18 19 20 16 C 0.000000 17 C 2.442483 0.000000 18 C 2.237359 1.371147 0.000000 19 C 7.756503 6.619225 5.709522 0.000000 20 C 3.607145 2.538773 1.473274 4.236321 0.000000 21 C 4.737942 3.029124 2.507687 3.720210 1.405033 22 C 5.994889 4.408883 3.780893 2.454214 2.428562 23 C 6.344445 5.215835 4.281111 1.428420 2.807902 24 C 5.557299 4.953785 3.773380 2.453781 2.428747 25 C 4.171940 3.773579 2.494794 3.721255 1.404154 26 C 3.892332 6.282510 5.799947 10.358018 6.814658 27 C 4.896293 7.267257 6.586062 10.571035 7.405168 28 C 6.147899 8.558337 7.934475 11.897971 8.779065 29 C 6.611920 9.034991 8.597492 12.964901 9.593929 30 C 5.910491 8.271092 8.018684 12.802611 9.154587 31 C 4.572178 6.911749 6.671773 11.570752 7.833470 32 H 6.867289 8.028971 7.227416 9.288103 7.397204 33 H 5.759323 7.654997 7.304331 11.499735 8.212041 34 H 2.437176 4.199779 3.194206 7.150689 3.814524 35 H 2.117049 4.266163 4.339080 9.824110 5.714150 36 H 3.498299 1.078075 2.214477 6.616838 2.944082 37 H 4.848392 2.738873 2.734012 4.581438 2.163741 38 H 6.879959 5.066216 4.650761 2.677999 3.408707 39 H 6.194622 5.891409 4.639949 2.677519 3.409028 40 H 3.795783 4.050440 2.698326 4.590327 2.153278 41 H 4.911509 7.160574 6.303216 9.800356 6.934410 42 H 7.673483 10.099527 9.669973 13.975232 10.659037 43 H 6.557791 8.837535 8.725316 13.703662 9.936916 44 H 3.376366 5.130652 5.039620 9.987161 6.189663 45 H 2.580684 3.953497 3.605280 8.250045 4.575515 46 H 2.785871 4.829103 4.213109 8.591065 5.104320 47 H 2.698316 4.506855 4.405950 9.437005 5.587141 48 H 3.448768 5.730794 5.421293 10.257945 6.541993 21 22 23 24 25 21 C 0.000000 22 C 1.385721 0.000000 23 C 2.414468 1.404142 0.000000 24 C 2.790240 2.427682 1.402647 0.000000 25 C 2.415519 2.790620 2.414728 1.387286 0.000000 26 C 8.098568 9.143513 9.096815 7.978829 6.762714 27 C 8.746215 9.656154 9.409386 8.179635 7.091183 28 C 10.125034 11.034228 10.760770 9.507377 8.443882 29 C 10.907448 11.915889 11.765409 10.562832 9.417845 30 C 10.405310 11.515064 11.527249 10.417220 9.181340 31 C 9.057669 10.191867 10.266980 9.210157 7.942017 32 H 8.173929 8.675178 8.462003 7.708747 7.146964 33 H 9.244053 10.235749 10.313544 9.401660 8.316085 34 H 5.151218 6.049410 5.897549 4.774776 3.578101 35 H 6.822445 8.093960 8.424136 7.561842 6.183772 36 H 2.929347 4.253576 5.285358 5.300343 4.303422 37 H 1.082636 2.129299 3.388612 3.872693 3.403065 38 H 2.144651 1.082673 2.159446 3.409156 3.873278 39 H 3.873068 3.409379 2.157955 1.082830 2.146297 40 H 3.396857 3.872192 3.393534 2.139080 1.081580 41 H 8.289877 9.085248 8.709432 7.430915 6.444386 42 H 11.980077 12.976759 12.796013 11.572188 10.449826 43 H 11.144230 12.306287 12.399358 11.332568 10.063440 44 H 7.168138 8.340529 8.660946 7.874791 6.622870 45 H 5.529452 6.638657 6.939436 6.208831 5.007865 46 H 6.459407 7.445523 7.327425 6.170929 4.943361 47 H 6.781249 7.936018 8.095842 7.133410 5.824554 48 H 7.848465 8.950711 8.953274 7.839642 6.558488 26 27 28 29 30 26 C 0.000000 27 C 1.398731 0.000000 28 C 2.408934 1.384207 0.000000 29 C 2.836863 2.433336 1.383971 0.000000 30 C 2.450517 2.788037 2.376577 1.392361 0.000000 31 C 1.396252 2.376701 2.712242 2.395102 1.384398 32 H 5.708185 5.727831 6.538573 7.275377 7.259966 33 H 3.186580 3.736906 4.150835 4.136521 3.633102 34 H 3.209152 3.611534 4.992695 5.888450 5.652903 35 H 2.794077 4.077370 5.036692 5.106484 4.150405 36 H 7.331396 8.339504 9.625889 10.072050 9.263018 37 H 8.407881 9.196736 10.564866 11.236893 10.611084 38 H 10.123096 10.680963 12.062476 12.916717 12.470683 39 H 8.194272 8.210820 9.482790 10.627613 10.623449 40 H 5.938094 6.151585 7.480093 8.499916 8.353615 41 H 2.150445 1.080225 2.142954 3.403515 3.868072 42 H 3.918811 3.408552 2.149204 1.082124 2.164073 43 H 3.415808 3.869993 3.372813 2.162397 1.082463 44 H 2.783474 4.037557 4.985383 5.062040 4.127217 45 H 3.478214 4.498261 5.726958 6.171606 5.474859 46 H 3.352901 3.695130 4.751759 5.440493 5.212824 47 H 4.020574 4.760232 5.657154 5.961979 5.388306 48 H 2.682196 3.235246 3.953300 4.237804 3.823286 31 32 33 34 35 31 C 0.000000 32 H 6.521935 0.000000 33 H 3.116813 4.167607 0.000000 34 H 4.456749 5.214353 5.056849 0.000000 35 H 2.876903 7.162311 4.765185 3.481650 0.000000 36 H 7.904841 8.809787 8.561936 5.240110 5.204244 37 H 9.238451 8.589229 9.410871 5.680843 6.841142 38 H 11.130448 9.420880 11.078427 7.071728 8.960935 39 H 9.494459 7.795971 9.683292 5.056153 8.095368 40 H 7.174052 6.779317 7.719340 2.789332 5.644190 41 H 3.365745 5.422153 4.304105 3.168039 4.554038 42 H 3.387460 8.052615 4.903934 6.938686 6.112587 43 H 2.136398 8.029123 4.120690 6.576201 4.621288 44 H 2.875218 5.155937 2.699988 3.679051 2.531623 45 H 4.146741 4.608387 3.801279 2.594843 3.019205 46 H 4.248326 7.638981 6.324972 2.688751 3.065845 47 H 4.415019 8.732422 6.837053 3.898234 2.495989 48 H 3.042332 8.023572 5.754138 3.762120 2.478458 36 37 38 39 40 36 H 0.000000 37 H 2.298857 0.000000 38 H 4.705690 2.449743 0.000000 39 H 6.314150 4.955499 4.304836 0.000000 40 H 4.781490 4.300925 4.954854 2.465223 0.000000 41 H 8.234254 8.848854 10.130463 7.362533 5.462706 42 H 11.133131 12.316617 13.983520 11.594667 9.511284 43 H 9.780936 11.269170 13.232344 11.589510 9.275392 44 H 6.007576 7.179211 9.149196 8.388354 6.173694 45 H 4.846857 5.632294 7.457308 6.772234 4.682883 46 H 5.840905 6.895647 8.466258 6.394344 4.074090 47 H 5.399613 6.966952 8.859087 7.550502 5.179880 48 H 6.726334 8.130554 9.936107 8.101568 5.728100 41 42 43 44 45 41 H 0.000000 42 H 4.287178 0.000000 43 H 4.950155 2.519625 0.000000 44 H 4.513659 6.063175 4.607509 0.000000 45 H 4.566149 7.230048 6.132608 1.765139 0.000000 46 H 3.562728 6.387105 6.034704 4.793568 4.460994 47 H 4.950644 6.870495 5.952170 4.883094 4.841170 48 H 3.620556 5.129628 4.502281 4.412779 4.756748 46 47 48 46 H 0.000000 47 H 1.770474 0.000000 48 H 1.772572 1.767010 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): 0.2256090 0.0704683 0.0648830 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 3100.5078812440 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.02D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.35D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-74642.chk" B after Tr= -0.012274 0.000237 0.001189 Rot= 1.000000 0.000036 -0.000132 0.000306 Ang= 0.04 deg. ExpMin= 3.60D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40870443. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 3290. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2819 397. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 3290. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2216 1162. Error on total polarization charges = 0.02175 SCF Done: E(RB3LYP) = -1795.82638684 A.U. after 11 cycles NFock= 11 Conv=0.66D-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 -0.000111714 0.000071753 0.000073575 2 9 0.000011081 0.000004382 -0.000016874 3 9 -0.000004056 -0.000001282 0.000014299 4 8 0.000039688 -0.000023494 -0.000068875 5 7 0.000005290 0.000181697 0.000019206 6 7 0.000031309 -0.000030650 0.000040713 7 7 0.000039576 0.000087330 -0.000095659 8 7 -0.000141205 0.000090881 0.000005359 9 7 0.000051033 -0.000081687 0.000073276 10 6 -0.000114967 -0.000111700 0.000061176 11 6 0.000092403 -0.000052028 -0.000030581 12 6 -0.000064184 -0.000110755 -0.000022918 13 6 0.000026515 0.000080716 -0.000089754 14 6 -0.000182701 -0.000041410 -0.000018742 15 6 0.000039014 0.000005951 -0.000003418 16 6 0.000336194 -0.000133811 -0.000061915 17 6 -0.000007632 -0.000020847 -0.000106571 18 6 0.000027328 -0.000016058 0.000090499 19 6 -0.000038452 0.000119434 -0.000096438 20 6 -0.000016752 0.000019523 -0.000019892 21 6 -0.000012260 -0.000006368 -0.000022777 22 6 0.000044982 -0.000025390 0.000032667 23 6 -0.000029247 -0.000033437 0.000030612 24 6 0.000050769 -0.000039945 0.000014655 25 6 -0.000016161 0.000044562 0.000015383 26 6 -0.000079859 0.000012505 0.000036479 27 6 -0.000031651 0.000045867 -0.000011166 28 6 0.000079188 -0.000041958 0.000022119 29 6 -0.000070905 0.000024800 0.000017621 30 6 0.000031119 -0.000000553 -0.000057578 31 6 0.000030093 -0.000039537 0.000117911 32 1 -0.000002704 0.000008444 -0.000016090 33 1 -0.000031005 0.000000040 0.000035936 34 1 0.000002777 0.000007204 0.000052148 35 1 0.000020881 0.000014928 0.000020346 36 1 0.000011341 0.000010975 -0.000003188 37 1 -0.000000624 -0.000020627 -0.000006546 38 1 0.000007165 -0.000001019 -0.000019945 39 1 -0.000020673 0.000006034 0.000006177 40 1 -0.000006472 0.000003346 0.000002581 41 1 0.000020475 -0.000021979 -0.000017703 42 1 -0.000007974 0.000007528 -0.000008378 43 1 0.000011093 0.000001377 -0.000003418 44 1 0.000001793 0.000007264 0.000011118 45 1 0.000031015 0.000000930 -0.000007186 46 1 -0.000016644 -0.000009344 -0.000007189 47 1 -0.000019187 -0.000002009 -0.000001293 48 1 -0.000015093 0.000008418 0.000020235 ------------------------------------------------------------------- Cartesian Forces: Max 0.000336194 RMS 0.000058592 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000180097 RMS 0.000030404 Search for a local minimum. Step number 11 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 DE= -1.36D-06 DEPred=-1.66D-06 R= 8.19D-01 TightC=F SS= 1.41D+00 RLast= 3.49D-02 DXNew= 7.1099D-01 1.0457D-01 Trust test= 8.19D-01 RLast= 3.49D-02 DXMaxT set to 4.23D-01 ITU= 1 1 1 0 1 0 1 0 -1 1 0 Eigenvalues --- 0.00079 0.00231 0.00280 0.00645 0.00820 Eigenvalues --- 0.00889 0.01039 0.01255 0.01540 0.01647 Eigenvalues --- 0.01762 0.01798 0.01910 0.02044 0.02055 Eigenvalues --- 0.02114 0.02119 0.02144 0.02154 0.02158 Eigenvalues --- 0.02159 0.02188 0.02190 0.02197 0.02203 Eigenvalues --- 0.02228 0.02237 0.02253 0.02270 0.02285 Eigenvalues --- 0.02330 0.02420 0.02465 0.02498 0.02711 Eigenvalues --- 0.03055 0.04284 0.04453 0.04781 0.05092 Eigenvalues --- 0.05394 0.05452 0.05584 0.05759 0.06038 Eigenvalues --- 0.06871 0.07997 0.08654 0.09713 0.12838 Eigenvalues --- 0.15636 0.15911 0.15954 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16002 Eigenvalues --- 0.16007 0.16024 0.16136 0.16519 0.17550 Eigenvalues --- 0.18155 0.19237 0.21003 0.21943 0.22041 Eigenvalues --- 0.22465 0.22908 0.22963 0.23605 0.23793 Eigenvalues --- 0.24221 0.24477 0.24652 0.24975 0.24995 Eigenvalues --- 0.25002 0.25031 0.25378 0.25737 0.26097 Eigenvalues --- 0.26706 0.27369 0.28309 0.28765 0.29544 Eigenvalues --- 0.30305 0.32167 0.34048 0.34591 0.34732 Eigenvalues --- 0.34754 0.34827 0.35073 0.35122 0.35439 Eigenvalues --- 0.35603 0.35646 0.35676 0.35719 0.35771 Eigenvalues --- 0.35778 0.35947 0.36136 0.36240 0.36589 Eigenvalues --- 0.37502 0.37897 0.41023 0.41463 0.42167 Eigenvalues --- 0.42352 0.42825 0.43520 0.45191 0.45724 Eigenvalues --- 0.46383 0.46422 0.46549 0.46804 0.47240 Eigenvalues --- 0.47832 0.48202 0.49077 0.49343 0.50653 Eigenvalues --- 0.51357 0.51601 0.53242 0.54171 0.59141 Eigenvalues --- 0.63903 0.64629 1.30512 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-2.33199112D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.31864 0.39302 -0.53501 -0.27556 -0.17227 RFO-DIIS coefs: 0.15827 0.04895 -0.00264 0.01192 0.05468 Iteration 1 RMS(Cart)= 0.00620067 RMS(Int)= 0.00001697 Iteration 2 RMS(Cart)= 0.00002824 RMS(Int)= 0.00000059 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000059 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30434 0.00011 0.00011 0.00019 0.00030 3.30464 R2 3.25905 -0.00003 -0.00012 -0.00000 -0.00013 3.25892 R3 2.58404 -0.00002 0.00006 -0.00001 0.00005 2.58409 R4 2.57294 -0.00001 -0.00026 -0.00001 -0.00027 2.57268 R5 2.67860 0.00004 -0.00003 -0.00004 -0.00008 2.67853 R6 1.84477 0.00004 -0.00025 0.00013 -0.00011 1.84466 R7 2.57099 -0.00001 -0.00007 0.00002 -0.00005 2.57095 R8 2.54862 -0.00001 0.00017 -0.00005 0.00012 2.54875 R9 2.75245 0.00006 0.00001 0.00003 0.00004 2.75249 R10 2.49779 -0.00006 -0.00003 -0.00005 -0.00008 2.49771 R11 2.57352 0.00008 0.00012 0.00007 0.00019 2.57371 R12 2.50257 -0.00001 -0.00013 0.00003 -0.00009 2.50247 R13 2.46303 -0.00009 -0.00001 -0.00006 -0.00007 2.46296 R14 2.61594 0.00004 -0.00000 0.00008 0.00007 2.61601 R15 2.18600 0.00011 0.00009 0.00002 0.00011 2.18611 R16 2.04011 -0.00001 -0.00003 0.00001 -0.00002 2.04009 R17 2.03829 -0.00001 -0.00004 0.00002 -0.00002 2.03827 R18 2.95202 -0.00002 0.00012 -0.00009 0.00003 2.95206 R19 2.05804 0.00000 -0.00015 0.00006 -0.00008 2.05796 R20 2.05686 -0.00001 -0.00007 0.00001 -0.00006 2.05679 R21 2.97702 0.00006 0.00023 0.00027 0.00050 2.97752 R22 2.89714 -0.00009 0.00034 -0.00045 -0.00011 2.89703 R23 2.91478 -0.00000 -0.00006 -0.00001 -0.00007 2.91471 R24 2.85486 0.00000 -0.00023 0.00023 0.00001 2.85487 R25 2.06113 -0.00001 -0.00015 0.00006 -0.00009 2.06103 R26 2.06157 -0.00001 -0.00002 -0.00002 -0.00004 2.06153 R27 2.06296 0.00002 -0.00008 0.00008 -0.00000 2.06296 R28 2.06182 -0.00002 0.00001 -0.00003 -0.00002 2.06180 R29 2.59109 -0.00001 0.00009 -0.00006 0.00003 2.59112 R30 2.03727 -0.00001 -0.00001 -0.00003 -0.00004 2.03723 R31 2.78408 0.00002 0.00009 0.00003 0.00012 2.78420 R32 2.69932 -0.00002 -0.00022 0.00006 -0.00016 2.69916 R33 2.65513 0.00000 0.00021 -0.00008 0.00014 2.65526 R34 2.65347 -0.00001 0.00025 -0.00013 0.00012 2.65358 R35 2.61863 0.00005 -0.00012 0.00011 -0.00001 2.61862 R36 2.04588 -0.00001 -0.00008 0.00001 -0.00007 2.04581 R37 2.65344 -0.00003 0.00023 -0.00015 0.00008 2.65353 R38 2.04595 -0.00002 0.00000 -0.00004 -0.00004 2.04591 R39 2.65062 -0.00001 0.00008 -0.00008 0.00001 2.65062 R40 2.62159 0.00004 -0.00006 0.00011 0.00005 2.62164 R41 2.04625 -0.00002 0.00003 -0.00006 -0.00003 2.04622 R42 2.04389 -0.00000 -0.00005 0.00000 -0.00005 2.04384 R43 2.64322 0.00002 0.00002 0.00001 0.00002 2.64324 R44 2.63853 -0.00008 -0.00003 -0.00015 -0.00018 2.63835 R45 2.61577 -0.00004 0.00009 -0.00008 0.00001 2.61578 R46 2.04133 0.00002 0.00000 0.00005 0.00005 2.04138 R47 2.61533 0.00004 0.00012 0.00004 0.00016 2.61549 R48 2.63118 -0.00003 -0.00016 0.00002 -0.00014 2.63104 R49 2.04492 0.00001 0.00005 0.00000 0.00005 2.04497 R50 2.61613 0.00005 0.00000 0.00008 0.00008 2.61621 R51 2.04556 -0.00001 -0.00003 -0.00000 -0.00003 2.04553 A1 1.55983 -0.00003 -0.00011 0.00004 -0.00007 1.55976 A2 1.87317 -0.00000 0.00042 -0.00029 0.00014 1.87330 A3 1.90604 0.00004 0.00004 -0.00002 0.00002 1.90606 A4 2.11796 -0.00009 0.00011 -0.00014 -0.00004 2.11793 A5 2.25911 0.00006 -0.00016 0.00018 0.00002 2.25913 A6 1.79548 -0.00005 -0.00002 0.00000 -0.00002 1.79547 A7 1.79345 -0.00007 0.00002 -0.00008 -0.00006 1.79338 A8 1.96643 0.00005 -0.00026 0.00036 0.00010 1.96653 A9 2.00188 0.00007 0.00001 0.00004 0.00005 2.00193 A10 2.12589 -0.00002 -0.00005 0.00008 0.00003 2.12592 A11 2.15538 -0.00005 0.00004 -0.00012 -0.00008 2.15531 A12 1.92791 0.00002 -0.00005 0.00006 0.00002 1.92793 A13 2.15081 -0.00004 -0.00027 -0.00013 -0.00040 2.15041 A14 2.20442 0.00002 0.00032 0.00007 0.00038 2.20481 A15 1.98788 0.00001 0.00001 -0.00001 0.00000 1.98788 A16 1.89021 0.00000 0.00006 -0.00010 -0.00004 1.89017 A17 1.85632 -0.00002 0.00052 -0.00032 0.00021 1.85653 A18 1.92779 0.00000 -0.00019 0.00005 -0.00013 1.92765 A19 1.90775 0.00001 -0.00008 0.00014 0.00005 1.90781 A20 1.89043 0.00001 -0.00032 0.00024 -0.00008 1.89035 A21 1.91401 0.00002 0.00008 0.00013 0.00022 1.91423 A22 1.92448 0.00000 -0.00073 0.00065 -0.00007 1.92441 A23 1.86740 -0.00002 0.00054 -0.00052 0.00003 1.86743 A24 1.90007 -0.00003 -0.00004 0.00006 0.00002 1.90009 A25 1.92520 -0.00000 -0.00013 -0.00016 -0.00029 1.92491 A26 1.93264 0.00004 0.00027 -0.00017 0.00009 1.93274 A27 1.96026 0.00002 -0.00027 0.00014 -0.00012 1.96014 A28 1.93481 -0.00003 -0.00111 0.00093 -0.00019 1.93463 A29 1.87882 -0.00000 0.00093 -0.00070 0.00023 1.87905 A30 1.91304 0.00002 0.00032 0.00003 0.00035 1.91340 A31 1.89220 -0.00001 0.00008 -0.00021 -0.00013 1.89208 A32 1.88228 -0.00000 0.00011 -0.00026 -0.00015 1.88213 A33 1.93581 0.00003 0.00022 0.00009 0.00032 1.93612 A34 1.91794 -0.00001 -0.00025 0.00007 -0.00018 1.91775 A35 1.93348 -0.00002 -0.00005 -0.00014 -0.00019 1.93329 A36 1.89231 -0.00001 0.00001 0.00001 0.00002 1.89233 A37 1.89637 0.00000 0.00010 0.00003 0.00013 1.89649 A38 1.88673 0.00000 -0.00004 -0.00005 -0.00009 1.88664 A39 1.97991 -0.00002 0.00022 -0.00028 -0.00005 1.97986 A40 2.13850 -0.00016 0.00011 -0.00057 -0.00046 2.13803 A41 2.16452 0.00018 -0.00032 0.00083 0.00052 2.16504 A42 1.93078 0.00005 0.00003 0.00014 0.00017 1.93095 A43 2.10028 -0.00002 -0.00016 -0.00001 -0.00017 2.10010 A44 2.25195 -0.00003 0.00013 -0.00010 0.00003 2.25198 A45 1.98777 -0.00005 0.00013 -0.00027 -0.00014 1.98763 A46 2.09004 0.00002 -0.00009 0.00012 0.00003 2.09007 A47 2.20526 0.00003 -0.00003 0.00014 0.00011 2.20537 A48 2.11512 0.00003 0.00004 0.00012 0.00016 2.11528 A49 2.09806 -0.00000 -0.00005 0.00005 0.00000 2.09806 A50 2.07001 -0.00003 0.00001 -0.00017 -0.00016 2.06984 A51 2.11126 0.00001 0.00000 0.00009 0.00009 2.11135 A52 2.09988 -0.00001 0.00023 -0.00010 0.00013 2.10001 A53 2.07197 -0.00001 -0.00022 0.00001 -0.00021 2.07176 A54 2.09204 0.00001 -0.00012 0.00009 -0.00003 2.09201 A55 2.09703 -0.00000 -0.00012 0.00007 -0.00005 2.09698 A56 2.09409 -0.00001 0.00024 -0.00016 0.00008 2.09416 A57 2.09597 0.00001 -0.00013 0.00008 -0.00006 2.09591 A58 2.09718 -0.00000 -0.00010 0.00010 0.00000 2.09719 A59 2.09003 -0.00001 0.00024 -0.00018 0.00005 2.09009 A60 2.09234 -0.00000 -0.00018 0.00010 -0.00008 2.09225 A61 2.09364 0.00000 0.00024 -0.00012 0.00012 2.09376 A62 2.09721 0.00000 -0.00006 0.00003 -0.00004 2.09717 A63 2.11067 0.00002 0.00006 0.00007 0.00014 2.11080 A64 2.08546 -0.00002 0.00004 -0.00010 -0.00006 2.08540 A65 2.08703 -0.00001 -0.00010 0.00003 -0.00007 2.08696 A66 2.10081 -0.00004 0.00012 -0.00012 -0.00000 2.10081 A67 2.14906 0.00003 0.00003 -0.00000 0.00003 2.14909 A68 2.03328 0.00001 -0.00015 0.00012 -0.00003 2.03325 A69 2.09271 0.00003 0.00017 0.00001 0.00018 2.09289 A70 2.09063 0.00001 -0.00003 0.00007 0.00004 2.09067 A71 2.09984 -0.00004 -0.00014 -0.00008 -0.00022 2.09963 A72 2.06429 0.00000 0.00009 0.00000 0.00009 2.06438 A73 2.07121 0.00003 0.00013 0.00005 0.00018 2.07139 A74 2.14768 -0.00003 -0.00022 -0.00005 -0.00027 2.14741 A75 2.05501 0.00000 0.00013 -0.00001 0.00013 2.05513 A76 2.10797 0.00001 -0.00013 0.00003 -0.00009 2.10788 A77 2.12020 -0.00001 -0.00001 -0.00003 -0.00003 2.12017 A78 2.08058 0.00001 -0.00005 0.00006 0.00001 2.08059 A79 2.11691 -0.00002 -0.00002 -0.00004 -0.00006 2.11685 A80 2.08569 0.00000 0.00008 -0.00002 0.00005 2.08574 A81 2.08218 0.00003 0.00001 0.00005 0.00006 2.08224 A82 2.04391 -0.00001 -0.00013 0.00008 -0.00005 2.04386 A83 2.15710 -0.00002 0.00012 -0.00013 -0.00001 2.15709 A84 3.14168 -0.00003 0.00008 -0.00032 -0.00023 3.14144 A85 3.14124 0.00006 0.00091 0.00051 0.00143 3.14267 D1 0.00009 -0.00004 0.00033 -0.00100 -0.00067 -0.00058 D2 3.11819 -0.00003 0.00113 -0.00184 -0.00071 3.11748 D3 0.00543 0.00004 -0.00087 0.00139 0.00052 0.00595 D4 -3.11779 0.00000 -0.00076 0.00005 -0.00071 -3.11850 D5 1.32686 -0.00002 0.00039 -0.00131 -0.00092 1.32594 D6 -0.76520 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-0.00021 0.00022 0.00001 -0.00227 D25 3.12933 -0.00002 -0.00016 -0.00009 -0.00026 3.12907 D26 -0.00560 0.00003 0.00031 0.00032 0.00063 -0.00497 D27 -3.12330 0.00002 -0.00052 0.00120 0.00069 -3.12261 D28 0.01004 0.00000 -0.00101 0.00079 -0.00022 0.00981 D29 3.13671 -0.00000 -0.00069 0.00033 -0.00036 3.13635 D30 0.96089 -0.00002 0.00285 -0.00143 0.00142 0.96231 D31 3.06781 -0.00002 0.00199 -0.00051 0.00148 3.06929 D32 -1.09148 0.00000 0.00221 -0.00079 0.00143 -1.09005 D33 3.09244 -0.00001 0.00280 -0.00153 0.00127 3.09371 D34 -1.08383 -0.00001 0.00194 -0.00061 0.00133 -1.08250 D35 1.04007 0.00001 0.00216 -0.00088 0.00128 1.04135 D36 -1.11244 0.00000 0.00224 -0.00112 0.00112 -1.11132 D37 0.99448 -0.00000 0.00137 -0.00020 0.00117 0.99565 D38 3.11838 0.00002 0.00160 -0.00047 0.00112 3.11950 D39 -1.09155 -0.00000 -0.00009 -0.00015 -0.00024 -1.09179 D40 1.05514 0.00001 -0.00069 0.00069 -0.00001 1.05513 D41 3.10999 -0.00000 -0.00063 0.00047 -0.00016 3.10983 D42 3.09117 -0.00001 0.00027 -0.00075 -0.00048 3.09069 D43 -1.04533 0.00001 -0.00033 0.00008 -0.00025 -1.04558 D44 1.00952 -0.00001 -0.00026 -0.00013 -0.00040 1.00912 D45 0.97180 -0.00001 0.00029 -0.00048 -0.00019 0.97161 D46 3.11849 0.00001 -0.00031 0.00035 0.00004 3.11853 D47 -1.10984 -0.00001 -0.00025 0.00014 -0.00011 -1.10995 D48 -0.01592 0.00000 -0.00057 0.00005 -0.00051 -0.01643 D49 3.13480 0.00001 -0.00088 0.00063 -0.00025 3.13454 D50 2.06500 0.00001 -0.00021 -0.00018 -0.00039 2.06461 D51 -1.06747 0.00002 -0.00052 0.00039 -0.00013 -1.06760 D52 -2.11370 -0.00001 -0.00017 -0.00032 -0.00050 -2.11419 D53 1.03702 0.00000 -0.00048 0.00025 -0.00023 1.03678 D54 1.03392 -0.00000 0.00008 0.00056 0.00064 1.03456 D55 3.12601 0.00000 0.00007 0.00068 0.00075 3.12675 D56 -1.07351 -0.00001 -0.00017 0.00056 0.00040 -1.07311 D57 -1.12497 0.00001 0.00147 -0.00076 0.00071 -1.12426 D58 0.96712 0.00001 0.00146 -0.00065 0.00081 0.96794 D59 3.05080 -0.00000 0.00123 -0.00076 0.00047 3.05126 D60 3.10772 0.00000 0.00111 -0.00035 0.00076 3.10848 D61 -1.08338 0.00001 0.00110 -0.00023 0.00087 -1.08251 D62 1.00030 -0.00001 0.00087 -0.00035 0.00052 1.00082 D63 2.31716 0.00000 -0.00132 0.00101 -0.00030 2.31686 D64 -0.85043 0.00002 -0.00042 0.00006 -0.00036 -0.85079 D65 -1.79228 0.00002 -0.00221 0.00187 -0.00034 -1.79262 D66 1.32331 0.00003 -0.00131 0.00092 -0.00039 1.32291 D67 0.26442 0.00002 -0.00188 0.00149 -0.00039 0.26404 D68 -2.90317 0.00003 -0.00098 0.00054 -0.00044 -2.90361 D69 -0.00975 -0.00003 0.00123 -0.00152 -0.00029 -0.01003 D70 -3.13525 -0.00003 0.00089 -0.00103 -0.00014 -3.13539 D71 3.11143 0.00001 0.00111 -0.00003 0.00108 3.11251 D72 -0.01408 0.00001 0.00076 0.00047 0.00123 -0.01285 D73 2.90585 0.00004 0.00784 0.00257 0.01041 2.91626 D74 -0.23919 0.00004 0.00767 0.00263 0.01029 -0.22889 D75 -0.25268 0.00004 0.00820 0.00205 0.01025 -0.24243 D76 2.88547 0.00004 0.00803 0.00210 0.01013 2.89560 D77 3.12989 0.00000 0.00012 0.00021 0.00033 3.13021 D78 -0.02536 0.00001 0.00087 0.00024 0.00111 -0.02425 D79 -0.00831 0.00000 0.00029 0.00016 0.00044 -0.00787 D80 3.11962 0.00001 0.00104 0.00019 0.00123 3.12085 D81 -3.13182 -0.00000 -0.00013 -0.00008 -0.00021 -3.13204 D82 0.00211 -0.00000 -0.00003 -0.00005 -0.00008 0.00203 D83 0.00641 -0.00000 -0.00030 -0.00003 -0.00033 0.00609 D84 3.14035 -0.00000 -0.00020 0.00000 -0.00019 3.14015 D85 0.00489 -0.00000 -0.00007 -0.00016 -0.00023 0.00466 D86 3.13889 -0.00000 0.00022 -0.00012 0.00010 3.13899 D87 -3.12326 -0.00001 -0.00082 -0.00019 -0.00101 -3.12427 D88 0.01074 -0.00001 -0.00053 -0.00015 -0.00068 0.01006 D89 3.14013 -0.00000 0.00001 -0.00006 -0.00005 3.14008 D90 0.00056 -0.00000 -0.00014 0.00004 -0.00010 0.00047 D91 0.00612 -0.00001 -0.00028 -0.00010 -0.00038 0.00574 D92 -3.13345 -0.00000 -0.00043 0.00000 -0.00043 -3.13387 D93 3.14119 0.00001 -0.00002 0.00018 0.00016 3.14135 D94 0.00224 0.00000 -0.00001 0.00005 0.00004 0.00228 D95 -0.00243 0.00000 0.00013 0.00008 0.00021 -0.00222 D96 -3.14138 0.00000 0.00014 -0.00005 0.00009 -3.14130 D97 -0.00112 -0.00000 0.00009 -0.00009 0.00000 -0.00112 D98 -3.13505 -0.00000 -0.00001 -0.00012 -0.00013 -3.13518 D99 3.13782 0.00000 0.00008 0.00005 0.00013 3.13795 D100 0.00389 0.00000 -0.00001 0.00001 -0.00000 0.00389 D101 -3.13380 0.00001 -0.00021 0.00041 0.00020 -3.13360 D102 0.01003 0.00001 -0.00004 0.00042 0.00038 0.01041 D103 -0.00074 -0.00000 0.00009 -0.00013 -0.00004 -0.00078 D104 -3.14010 0.00000 0.00025 -0.00011 0.00014 -3.13996 D105 -0.00582 -0.00000 0.00030 -0.00062 -0.00031 -0.00613 D106 3.13510 -0.00001 0.00017 -0.00033 -0.00015 3.13495 D107 -3.13862 0.00001 0.00000 -0.00006 -0.00006 -3.13868 D108 0.00230 0.00000 -0.00013 0.00022 0.00010 0.00240 D109 3.14072 0.00000 0.00000 0.00000 0.00000 3.14072 D110 -0.00105 -0.00000 -0.00007 -0.00001 -0.00007 -0.00112 D111 -0.00312 -0.00000 -0.00017 -0.00001 -0.00018 -0.00330 D112 3.13830 -0.00001 -0.00023 -0.00002 -0.00026 3.13804 D113 -3.14044 0.00000 0.00001 0.00005 0.00006 -3.14038 D114 0.00105 -0.00000 -0.00007 0.00002 -0.00005 0.00100 D115 0.00133 0.00000 0.00008 0.00006 0.00013 0.00147 D116 -3.14037 0.00000 -0.00001 0.00003 0.00002 -3.14034 D117 0.00018 -0.00000 -0.00011 0.00003 -0.00008 0.00010 D118 -3.14082 -0.00001 -0.00010 -0.00004 -0.00014 -3.14097 D119 -3.14130 0.00000 -0.00003 0.00006 0.00003 -3.14127 D120 0.00088 -0.00000 -0.00002 -0.00001 -0.00003 0.00084 D121 3.13888 -0.00000 0.00001 0.00011 0.00012 3.13900 D122 -0.00205 -0.00000 0.00014 -0.00018 -0.00004 -0.00209 D123 -0.00329 -0.00000 0.00001 0.00017 0.00018 -0.00310 D124 3.13897 0.00000 0.00014 -0.00011 0.00003 3.13899 Item Value Threshold Converged? Maximum Force 0.000180 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.037996 0.001800 NO RMS Displacement 0.006201 0.001200 NO Predicted change in Energy=-1.086444D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.931304 8.081717 6.766690 2 9 0 -1.991017 10.798081 2.724118 3 9 0 2.436365 9.276817 -0.048314 4 8 0 1.115332 8.456857 4.499059 5 7 0 1.102477 11.308695 5.050238 6 7 0 2.124882 11.125497 5.928903 7 7 0 2.600522 12.821818 4.513736 8 7 0 -0.480434 7.372489 6.521477 9 7 0 3.716283 4.009737 11.952763 10 6 0 2.995168 12.051410 5.565227 11 6 0 1.407994 12.326669 4.219885 12 6 0 -0.096990 10.483902 5.100682 13 6 0 -0.035755 9.221174 4.183013 14 6 0 -1.338555 8.364051 4.408129 15 6 0 -1.394302 7.129978 3.484577 16 6 0 -1.450819 7.924920 5.849264 17 6 0 -2.149020 7.349487 8.117959 18 6 0 -0.847610 7.042144 7.814704 19 6 0 2.947979 4.523741 11.257218 20 6 0 0.130319 6.401567 8.711383 21 6 0 -0.108284 6.296001 10.092050 22 6 0 0.808653 5.680665 10.929183 23 6 0 1.998674 5.157326 10.398423 24 6 0 2.252240 5.261348 9.022810 25 6 0 1.326008 5.877651 8.194021 26 6 0 0.092666 9.637855 2.713283 27 6 0 1.216954 9.266435 1.968632 28 6 0 1.327687 9.655825 0.644940 29 6 0 0.364900 10.410246 -0.002748 30 6 0 -0.760221 10.788443 0.724941 31 6 0 -0.870067 10.400492 2.049367 32 1 0 3.937502 12.178678 6.076378 33 1 0 0.746938 12.672289 3.440819 34 1 0 0.930527 7.983986 5.332791 35 1 0 -2.195867 9.000241 4.184970 36 1 0 -2.691358 7.178052 9.033755 37 1 0 -1.011976 6.707298 10.523549 38 1 0 0.612358 5.608825 11.991463 39 1 0 3.168673 4.858730 8.609853 40 1 0 1.523793 5.949866 7.133161 41 1 0 1.994272 8.674536 2.429470 42 1 0 0.488575 10.693468 -1.039831 43 1 0 -1.548565 11.378200 0.275060 44 1 0 -0.950901 11.105684 4.835730 45 1 0 -0.210539 10.170637 6.136830 46 1 0 -0.534244 6.479734 3.650650 47 1 0 -2.302668 6.558127 3.683581 48 1 0 -1.406605 7.431622 2.436119 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.960359 0.000000 3 F 8.756964 5.440803 0.000000 4 O 4.653831 4.275646 4.805836 0.000000 5 N 5.443434 3.904006 5.648276 2.904641 0.000000 6 N 5.960830 5.226708 6.264324 3.191439 1.360488 7 N 7.625317 5.327333 5.779817 4.610736 2.195795 8 N 2.563181 5.332586 7.436151 2.795085 4.490419 9 N 9.363055 12.799327 13.168378 9.060880 10.380348 10 C 7.233605 5.874077 6.286690 4.194199 2.097408 11 C 6.582958 4.015866 5.345714 3.890890 1.348740 12 C 4.071783 3.055176 5.864051 2.437332 1.456553 13 C 4.044496 2.904833 4.900878 1.417416 2.530888 14 C 2.859960 3.030858 5.911265 2.457325 3.878385 15 C 3.747058 3.793329 5.635978 3.014639 5.113401 16 C 1.748740 4.279416 7.191609 2.948074 4.313663 17 C 1.724546 6.404006 9.561819 4.997870 5.971472 18 C 2.553591 6.428725 8.809387 4.104639 5.445050 19 C 8.209141 11.686522 12.274710 8.031233 9.379129 20 C 3.997283 7.725072 9.503536 4.789378 6.199110 21 C 4.713411 8.837411 10.871407 6.119485 7.211998 22 C 6.089227 10.067234 11.665642 7.010549 8.143896 23 C 6.785737 10.326214 11.238153 6.816868 8.200341 24 C 6.317728 9.398626 9.921854 5.654040 7.326233 25 C 5.001988 8.070509 8.984615 4.511034 6.279297 26 C 5.291131 2.384947 3.640013 2.372678 3.045124 27 C 6.452360 3.634250 2.356935 2.658722 3.698679 28 C 7.621853 4.079403 1.361402 4.041887 4.710557 29 C 7.881135 3.624439 2.361717 4.964387 5.184968 30 C 6.967258 2.347692 3.619544 4.816425 4.737984 31 C 5.646109 1.367441 4.073746 3.704121 3.704185 32 H 8.027585 6.949175 6.941618 4.929963 3.138026 33 H 6.757531 3.394512 5.153391 4.361817 2.139164 34 H 4.120602 4.822833 5.735438 0.976150 3.341121 35 H 2.837222 2.325571 6.281303 3.370157 4.117854 36 H 2.452298 7.307982 10.638719 6.057203 6.879230 37 H 4.436985 8.861385 11.413053 6.624265 7.456601 38 H 6.780190 10.935703 12.717601 8.031213 8.994961 39 H 7.141051 9.825485 9.747801 5.836211 7.651279 40 H 4.952472 7.436312 7.967118 3.659281 5.764818 41 H 6.589705 4.525350 2.587973 2.259008 3.821324 42 H 8.913955 4.508507 2.604591 6.006210 6.151774 43 H 7.410805 2.555424 4.516641 5.785565 5.462159 44 H 4.098167 2.373893 6.218699 3.376233 2.074509 45 H 3.487531 3.900050 6.786827 2.716113 2.049358 46 H 4.245227 4.650673 5.507316 2.711073 5.287396 47 H 3.496008 4.358314 6.616400 3.994109 6.002554 48 H 4.636936 3.428925 4.934123 3.415699 5.306676 6 7 8 9 10 6 N 0.000000 7 N 2.259742 0.000000 8 N 4.606939 6.574078 0.000000 9 N 9.457986 11.586062 7.643259 0.000000 10 C 1.321731 1.361950 5.906481 10.295102 0.000000 11 C 2.208503 1.324252 5.779912 11.588657 2.098770 12 C 2.456483 3.617585 3.441887 10.168918 3.497760 13 C 3.367927 4.474815 3.013933 10.079975 4.371183 14 C 4.683347 5.949721 2.487128 10.071393 5.806604 15 C 5.858631 7.029569 3.180680 10.371314 6.914987 16 C 4.799549 6.494352 1.303342 8.903950 6.072512 17 C 6.108721 8.092898 2.309430 7.762824 7.422075 18 C 5.391264 7.496042 1.384335 6.866451 6.702226 19 C 8.523591 10.698287 6.503585 1.156839 9.437519 20 C 5.834037 8.058645 2.472124 5.393194 7.072932 21 C 6.755950 9.002306 3.747842 4.828723 7.952878 22 C 7.508759 9.765492 4.894066 3.506284 8.610416 23 C 7.457319 9.681746 5.107214 2.585172 8.478276 24 C 6.631496 8.809868 4.263929 3.506363 7.655832 25 C 5.771382 7.961805 2.880134 4.830183 6.914618 26 C 4.084506 4.434929 4.467960 11.409396 4.731105 27 C 4.468130 4.586128 5.215031 11.556920 4.884017 28 C 5.542176 5.158605 6.558705 12.862759 5.720887 29 C 6.228451 5.586799 7.246245 13.968985 6.372917 30 C 5.959752 5.457489 6.734007 13.858352 6.255110 31 C 4.954407 4.897032 5.414830 12.647277 5.479676 32 H 2.101554 2.154761 6.543373 10.065408 1.079567 33 H 3.237569 2.146924 6.251782 12.502400 3.154859 34 H 3.413345 5.183084 1.943635 8.208479 4.567352 35 H 5.121220 6.141490 3.324388 10.963451 6.177507 36 H 6.958348 8.960283 3.352243 7.721185 8.253296 37 H 7.104304 9.303513 4.091650 5.628137 8.318755 38 H 8.335228 10.578112 5.850252 3.491839 9.406444 39 H 6.895604 8.972833 4.898599 3.492237 7.812457 40 H 5.347776 7.432662 2.532773 5.639121 6.469327 41 H 4.274377 4.680989 4.956210 10.743313 4.715723 42 H 7.171290 6.311284 8.315123 14.963218 7.194012 43 H 6.747149 6.104534 7.496957 14.777742 7.006040 44 H 3.264332 3.957449 4.123085 11.080940 4.122867 45 H 2.531636 4.191093 2.837328 9.338185 3.760398 46 H 5.817603 7.126970 3.006918 9.648469 6.867745 47 H 6.745779 7.997766 3.469492 10.540467 7.860268 48 H 6.189964 7.030490 4.189444 11.336658 7.106994 11 12 13 14 15 11 C 0.000000 12 C 2.537039 0.000000 13 C 3.424889 1.562161 0.000000 14 C 4.825071 2.552427 1.575635 0.000000 15 C 5.949717 3.942540 2.589704 1.542398 0.000000 16 C 5.495733 2.990254 2.541470 1.510731 2.495369 17 C 7.253942 4.810339 4.842820 3.930526 4.699576 18 C 6.777660 4.446915 4.312361 3.686898 4.365385 19 C 10.619853 9.093860 9.000717 8.946081 9.276950 20 C 7.544059 5.454750 5.337031 4.952467 5.493136 21 C 8.552800 6.515551 6.593832 6.172306 6.782924 22 C 9.462730 7.606754 7.665445 7.371242 7.897827 23 C 9.482759 7.799377 7.699681 7.569928 7.950151 24 C 8.584847 6.940969 6.658737 6.619355 6.889199 25 C 7.575639 5.728108 5.396455 5.255003 5.580973 26 C 3.351068 2.539968 1.533043 2.558022 3.015861 27 C 3.803901 3.608103 2.544565 3.646377 3.698810 28 C 4.463192 4.750689 3.816524 4.789480 4.674684 29 C 4.753035 5.124818 4.369784 5.152136 5.100626 30 C 4.391119 4.436183 3.865157 4.447248 4.626231 31 C 3.689291 3.148829 2.576686 3.151243 3.609836 32 H 3.141159 4.483456 5.302682 6.720954 7.786844 33 H 1.078606 2.873394 3.615750 4.883225 5.941720 34 H 4.508373 2.712794 1.945848 2.479553 3.090316 35 H 4.904504 2.728565 2.171382 1.090652 2.151962 36 H 8.153913 5.755733 5.895445 4.963173 5.698951 37 H 8.784632 6.671389 6.890209 6.344277 7.062008 38 H 10.303392 8.470680 8.627920 8.300860 8.871735 39 H 8.839791 7.390629 6.992581 7.089207 7.228261 40 H 7.011719 5.226413 4.673010 4.631104 4.818724 41 H 4.109426 3.844809 2.737652 3.888346 3.870574 42 H 5.583663 6.171929 5.451667 6.200392 6.059205 43 H 5.020207 5.117955 4.713115 5.119713 5.326556 44 H 2.726620 1.089025 2.194290 2.801726 4.222376 45 H 3.307991 1.088408 2.179319 2.743098 4.204920 46 H 6.187322 4.281022 2.836793 2.184340 1.090916 47 H 6.879877 4.720689 3.532725 2.171599 1.091670 48 H 5.921594 4.258099 2.851906 2.182402 1.091057 16 17 18 19 20 16 C 0.000000 17 C 2.442456 0.000000 18 C 2.237434 1.371164 0.000000 19 C 7.756507 6.619606 5.709619 0.000000 20 C 3.607261 2.538915 1.473335 4.236356 0.000000 21 C 4.738884 3.028444 2.507915 3.720115 1.405104 22 C 5.995622 4.408603 3.781113 2.454138 2.428678 23 C 6.344559 5.216268 4.281294 1.428334 2.808023 24 C 5.556857 4.954813 3.773569 2.453710 2.428916 25 C 4.171326 3.774639 2.494902 3.721161 1.404216 26 C 3.892411 6.282699 5.800546 10.358851 6.815584 27 C 4.896526 7.267647 6.586839 10.572010 7.406276 28 C 6.148261 8.558779 7.935286 11.898910 8.780169 29 C 6.612089 9.035149 8.598072 12.965726 9.594822 30 C 5.910614 8.271148 8.019172 12.803362 9.155380 31 C 4.572192 6.911741 6.672190 11.571438 7.834196 32 H 6.868773 8.033362 7.232086 9.296145 7.403574 33 H 5.759188 7.654700 7.305613 11.503890 8.214682 34 H 2.437426 4.200401 3.195111 7.151380 3.815661 35 H 2.116904 4.265629 4.338999 9.824199 5.714251 36 H 3.498247 1.078055 2.214490 6.617498 2.944269 37 H 4.850168 2.737177 2.734407 4.581205 2.163853 38 H 6.880959 5.065485 4.650938 2.677994 3.408772 39 H 6.193713 5.892680 4.640052 2.677585 3.409142 40 H 3.794410 4.051953 2.698356 4.590205 2.153274 41 H 4.911778 7.161113 6.304105 9.801417 6.935642 42 H 7.673704 10.099715 9.670592 13.976109 10.659969 43 H 6.557930 8.837543 8.725764 13.704390 9.937660 44 H 3.375563 5.130062 5.039574 9.987929 6.190188 45 H 2.581518 3.954930 3.606742 8.251184 4.577160 46 H 2.786140 4.829164 4.213532 8.591371 5.104779 47 H 2.698880 4.507057 4.406545 9.437583 5.587730 48 H 3.448892 5.730728 5.421563 10.258166 6.542331 21 22 23 24 25 21 C 0.000000 22 C 1.385714 0.000000 23 C 2.414480 1.404186 0.000000 24 C 2.790314 2.427762 1.402650 0.000000 25 C 2.415518 2.790622 2.414692 1.387310 0.000000 26 C 8.102751 9.147295 9.097768 7.976698 6.760085 27 C 8.750409 9.660017 9.410485 8.177650 7.088808 28 C 10.129083 11.037977 10.761837 9.505521 8.441754 29 C 10.911272 11.919436 11.766339 10.560961 9.415686 30 C 10.409120 11.518564 11.528106 10.415293 9.179072 31 C 9.061563 10.195391 10.267775 9.208068 7.939496 32 H 8.191453 8.692732 8.469859 7.705260 7.141936 33 H 9.253504 10.245107 10.317449 9.399287 8.312361 34 H 5.155480 6.053078 5.898438 4.772413 3.574869 35 H 6.823820 8.095130 8.424320 7.561063 6.182771 36 H 2.927504 4.252635 5.286025 5.302173 4.305279 37 H 1.082598 2.129133 3.388523 3.872738 3.403114 38 H 2.144598 1.082650 2.159514 3.409231 3.873258 39 H 3.873125 3.409481 2.158017 1.082813 2.146283 40 H 3.396838 3.872167 3.393459 2.139034 1.081553 41 H 8.294173 9.089228 8.710625 7.428898 6.441986 42 H 11.983854 12.980291 12.796989 11.570445 10.447842 43 H 11.147936 12.309701 12.400188 11.330717 10.061270 44 H 7.174396 8.346079 8.661784 7.870706 6.617760 45 H 5.537782 6.645694 6.940827 6.204457 5.002273 46 H 6.458083 7.444389 7.327815 6.173254 4.946237 47 H 6.778828 7.934041 8.096473 7.136959 5.828756 48 H 7.847838 8.950160 8.953582 7.841030 6.560140 26 27 28 29 30 26 C 0.000000 27 C 1.398743 0.000000 28 C 2.409075 1.384214 0.000000 29 C 2.836815 2.433236 1.384056 0.000000 30 C 2.450463 2.787920 2.376676 1.392287 0.000000 31 C 1.396156 2.376606 2.712391 2.395081 1.384440 32 H 5.705169 5.723297 6.532721 7.269568 7.255290 33 H 3.188286 3.740065 4.153705 4.137746 3.632685 34 H 3.209224 3.611686 4.992867 5.888518 5.652953 35 H 2.794601 4.078034 5.037563 5.107115 4.150969 36 H 7.331425 8.339796 9.626230 10.072049 9.262861 37 H 8.414788 9.203473 10.571412 11.243244 10.617525 38 H 10.128563 10.686476 12.067869 12.921918 12.475853 39 H 8.189713 8.206270 9.478458 10.623434 10.619300 40 H 5.931670 6.145416 7.474597 8.494658 8.348283 41 H 2.150498 1.080250 2.142851 3.403414 3.867978 42 H 3.918792 3.408492 2.149249 1.082152 2.164009 43 H 3.415753 3.869862 3.372865 2.162281 1.082448 44 H 2.783583 4.037658 4.985657 5.062197 4.127419 45 H 3.477997 4.497687 5.726433 6.171139 5.474703 46 H 3.353416 3.696157 4.752750 5.441020 5.213042 47 H 4.020426 4.760642 5.657610 5.961859 5.387788 48 H 2.681809 3.235451 3.953701 4.237747 3.822850 31 32 33 34 35 31 C 0.000000 32 H 6.518549 0.000000 33 H 3.116393 4.167676 0.000000 34 H 4.456738 5.214429 5.058996 0.000000 35 H 2.877369 7.162270 4.764221 3.482041 0.000000 36 H 7.904612 8.814428 8.560926 5.240680 5.203518 37 H 9.245084 8.614561 9.425495 5.687462 6.843739 38 H 11.135660 9.444987 11.091624 7.076760 8.962653 39 H 9.490127 7.784037 9.676539 5.051302 8.093824 40 H 7.168235 6.763201 7.708947 2.780457 5.642029 41 H 3.365686 5.418034 4.308213 3.168230 4.554682 42 H 3.387460 8.046203 4.904968 6.938799 6.113248 43 H 2.136455 8.024524 4.118984 6.576263 4.621806 44 H 2.875352 5.156260 2.698645 3.678565 2.531071 45 H 4.146706 4.608918 3.800460 2.594216 3.020119 46 H 4.248438 7.639282 6.327178 2.690339 3.065851 47 H 4.414382 8.732457 6.836813 3.899553 2.495339 48 H 3.041651 8.021566 5.754282 3.762712 2.478302 36 37 38 39 40 36 H 0.000000 37 H 2.293779 0.000000 38 H 4.703727 2.449464 0.000000 39 H 6.316559 4.955529 4.304959 0.000000 40 H 4.784161 4.300996 4.954808 2.465122 0.000000 41 H 8.234754 8.855601 10.136073 7.357766 5.456178 42 H 11.133161 12.322864 13.988693 11.590664 9.506379 43 H 9.780694 11.275495 13.237423 11.585534 9.270369 44 H 6.006571 7.190327 9.157715 8.380890 6.163178 45 H 4.847907 5.646266 7.467530 6.763968 4.670706 46 H 5.841114 6.893240 8.464180 6.397886 4.079725 47 H 5.399976 6.962277 8.855475 7.555903 5.187618 48 H 6.726343 8.129386 9.934958 8.103576 5.731059 41 42 43 44 45 41 H 0.000000 42 H 4.287105 0.000000 43 H 4.950049 2.519471 0.000000 44 H 4.513825 6.063352 4.607731 0.000000 45 H 4.565526 7.229563 6.132608 1.765024 0.000000 46 H 3.563962 6.387670 6.034768 4.793478 4.461910 47 H 4.951331 6.870423 5.951454 4.882110 4.842073 48 H 3.620890 5.129676 4.501756 4.411863 4.756895 46 47 48 46 H 0.000000 47 H 1.770467 0.000000 48 H 1.772623 1.766942 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): 0.2256835 0.0704476 0.0648579 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 3100.4448411328 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.01D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.33D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-74642.chk" B after Tr= -0.007729 -0.001094 0.002282 Rot= 1.000000 0.000069 -0.000098 0.000183 Ang= 0.03 deg. ExpMin= 3.60D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2389. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3610 1041. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2389. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3158 767. Error on total polarization charges = 0.02175 SCF Done: E(RB3LYP) = -1795.82638850 A.U. after 11 cycles NFock= 11 Conv=0.48D-08 -V/T= 2.0034 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000080136 0.000016319 0.000041611 2 9 0.000024274 0.000005049 -0.000016515 3 9 0.000043676 -0.000015205 -0.000026442 4 8 0.000052543 -0.000000728 -0.000078155 5 7 -0.000008543 0.000171547 0.000021989 6 7 0.000033328 -0.000026299 0.000039111 7 7 0.000057870 0.000055322 -0.000046359 8 7 -0.000129014 0.000091255 -0.000023198 9 7 0.000000175 0.000018751 -0.000000131 10 6 -0.000090727 -0.000059516 0.000014441 11 6 0.000024625 -0.000115140 0.000009017 12 6 -0.000039172 -0.000128872 -0.000038188 13 6 -0.000077076 0.000073319 -0.000087590 14 6 -0.000014839 -0.000000780 0.000008224 15 6 -0.000008868 0.000004969 0.000016751 16 6 0.000264125 -0.000111313 -0.000031275 17 6 -0.000002587 0.000024417 -0.000070776 18 6 0.000026999 -0.000058163 0.000085874 19 6 0.000015743 -0.000050188 0.000009570 20 6 0.000008917 0.000011188 -0.000028206 21 6 0.000005479 -0.000024358 -0.000049047 22 6 0.000046617 -0.000008494 -0.000034271 23 6 -0.000016665 0.000017192 0.000019481 24 6 -0.000008479 0.000000448 0.000029405 25 6 -0.000042466 0.000043975 0.000029544 26 6 -0.000036163 -0.000019094 0.000033214 27 6 0.000021913 0.000006057 -0.000020908 28 6 -0.000069531 0.000007602 0.000084836 29 6 0.000025942 0.000005320 -0.000033772 30 6 0.000015049 -0.000002575 -0.000014870 31 6 -0.000028058 -0.000011179 0.000067161 32 1 0.000002768 0.000011800 -0.000009868 33 1 -0.000007174 0.000025404 0.000011011 34 1 -0.000024554 -0.000013631 0.000057422 35 1 0.000017827 0.000051148 0.000005910 36 1 0.000003229 0.000014442 -0.000003580 37 1 -0.000005486 -0.000008170 0.000006155 38 1 0.000015425 -0.000004825 -0.000006656 39 1 -0.000009016 0.000002034 0.000010426 40 1 -0.000001994 -0.000000573 -0.000002119 41 1 0.000007596 -0.000006849 -0.000009949 42 1 -0.000012652 0.000004164 0.000005553 43 1 -0.000001852 0.000002714 -0.000002447 44 1 -0.000012422 0.000031167 -0.000000648 45 1 0.000036625 -0.000010651 0.000020536 46 1 0.000001313 -0.000000462 0.000000484 47 1 -0.000017498 -0.000017926 -0.000002072 48 1 -0.000007088 -0.000000610 0.000009315 ------------------------------------------------------------------- Cartesian Forces: Max 0.000264125 RMS 0.000046226 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000117889 RMS 0.000024016 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= -1.67D-06 DEPred=-1.09D-06 R= 1.53D+00 TightC=F SS= 1.41D+00 RLast= 2.21D-02 DXNew= 7.1099D-01 6.6340D-02 Trust test= 1.53D+00 RLast= 2.21D-02 DXMaxT set to 4.23D-01 ITU= 1 1 1 1 0 1 0 1 0 -1 1 0 Eigenvalues --- 0.00075 0.00231 0.00291 0.00549 0.00715 Eigenvalues --- 0.00826 0.00989 0.01256 0.01526 0.01588 Eigenvalues --- 0.01762 0.01842 0.02009 0.02040 0.02055 Eigenvalues --- 0.02113 0.02119 0.02141 0.02155 0.02158 Eigenvalues --- 0.02162 0.02182 0.02188 0.02193 0.02202 Eigenvalues --- 0.02228 0.02236 0.02257 0.02271 0.02284 Eigenvalues --- 0.02331 0.02420 0.02472 0.02505 0.02724 Eigenvalues --- 0.03579 0.04283 0.04365 0.04737 0.05110 Eigenvalues --- 0.05397 0.05463 0.05591 0.05806 0.06086 Eigenvalues --- 0.06912 0.08112 0.08596 0.09729 0.12826 Eigenvalues --- 0.15709 0.15874 0.15950 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16004 Eigenvalues --- 0.16021 0.16085 0.16134 0.16738 0.18028 Eigenvalues --- 0.18152 0.19297 0.20655 0.21981 0.22046 Eigenvalues --- 0.22389 0.22823 0.22931 0.23598 0.23696 Eigenvalues --- 0.24223 0.24486 0.24673 0.24970 0.24994 Eigenvalues --- 0.25024 0.25033 0.25381 0.25714 0.26669 Eigenvalues --- 0.26823 0.27766 0.28380 0.28935 0.29470 Eigenvalues --- 0.30361 0.32073 0.33507 0.34584 0.34705 Eigenvalues --- 0.34757 0.34861 0.35060 0.35300 0.35483 Eigenvalues --- 0.35613 0.35647 0.35668 0.35693 0.35765 Eigenvalues --- 0.35852 0.35938 0.36151 0.36257 0.36508 Eigenvalues --- 0.37039 0.37720 0.41199 0.41454 0.42171 Eigenvalues --- 0.42623 0.42802 0.43577 0.45188 0.46014 Eigenvalues --- 0.46343 0.46409 0.46687 0.46962 0.47236 Eigenvalues --- 0.47874 0.48238 0.48959 0.49698 0.51011 Eigenvalues --- 0.51356 0.53072 0.53383 0.54215 0.59285 Eigenvalues --- 0.63337 0.65818 1.31443 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-3.49318803D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.05469 -0.39536 -0.29347 -0.68310 -0.22498 RFO-DIIS coefs: 0.05607 0.36828 0.22775 -0.08250 -0.02739 Iteration 1 RMS(Cart)= 0.01015843 RMS(Int)= 0.00004392 Iteration 2 RMS(Cart)= 0.00007281 RMS(Int)= 0.00000097 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000097 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30464 0.00007 0.00068 -0.00007 0.00061 3.30525 R2 3.25892 -0.00003 -0.00018 -0.00004 -0.00023 3.25869 R3 2.58409 -0.00003 0.00005 -0.00005 -0.00000 2.58409 R4 2.57268 0.00005 -0.00044 0.00019 -0.00025 2.57243 R5 2.67853 0.00003 0.00022 -0.00030 -0.00008 2.67845 R6 1.84466 0.00006 -0.00015 0.00010 -0.00005 1.84461 R7 2.57095 0.00001 -0.00037 0.00037 -0.00000 2.57095 R8 2.54875 -0.00004 0.00039 -0.00033 0.00007 2.54881 R9 2.75249 0.00004 0.00013 0.00003 0.00016 2.75265 R10 2.49771 -0.00004 -0.00022 0.00006 -0.00015 2.49756 R11 2.57371 0.00002 0.00044 -0.00017 0.00026 2.57398 R12 2.50247 0.00001 -0.00047 0.00041 -0.00006 2.50241 R13 2.46296 -0.00010 -0.00020 -0.00005 -0.00025 2.46270 R14 2.61601 0.00003 0.00004 0.00013 0.00017 2.61618 R15 2.18611 -0.00001 0.00025 -0.00013 0.00012 2.18623 R16 2.04009 -0.00000 -0.00016 0.00013 -0.00002 2.04006 R17 2.03827 0.00001 -0.00009 0.00007 -0.00002 2.03825 R18 2.95206 -0.00002 -0.00005 0.00009 0.00004 2.95209 R19 2.05796 0.00003 -0.00014 0.00010 -0.00004 2.05792 R20 2.05679 0.00002 -0.00013 0.00007 -0.00005 2.05674 R21 2.97752 -0.00005 0.00086 -0.00047 0.00039 2.97791 R22 2.89703 -0.00007 -0.00020 -0.00008 -0.00028 2.89675 R23 2.91471 0.00000 -0.00006 -0.00004 -0.00010 2.91461 R24 2.85487 -0.00001 -0.00036 0.00037 0.00001 2.85488 R25 2.06103 0.00001 -0.00017 0.00008 -0.00009 2.06095 R26 2.06153 0.00000 -0.00007 0.00003 -0.00004 2.06149 R27 2.06296 0.00002 0.00000 0.00004 0.00005 2.06300 R28 2.06180 -0.00001 -0.00012 0.00009 -0.00003 2.06177 R29 2.59112 0.00000 0.00007 -0.00002 0.00004 2.59117 R30 2.03723 -0.00001 -0.00008 0.00003 -0.00006 2.03717 R31 2.78420 -0.00001 0.00025 -0.00014 0.00011 2.78431 R32 2.69916 0.00003 -0.00031 0.00017 -0.00014 2.69902 R33 2.65526 -0.00002 0.00021 -0.00008 0.00013 2.65540 R34 2.65358 -0.00005 0.00019 -0.00011 0.00007 2.65366 R35 2.61862 0.00003 0.00010 -0.00010 0.00000 2.61862 R36 2.04581 0.00000 -0.00013 0.00006 -0.00007 2.04574 R37 2.65353 -0.00006 0.00010 -0.00009 0.00001 2.65354 R38 2.04591 -0.00001 -0.00011 0.00005 -0.00006 2.04585 R39 2.65062 -0.00003 0.00004 -0.00008 -0.00004 2.65059 R40 2.62164 0.00003 0.00015 -0.00007 0.00007 2.62171 R41 2.04622 -0.00001 -0.00010 0.00004 -0.00006 2.04616 R42 2.04384 0.00000 -0.00009 0.00002 -0.00006 2.04378 R43 2.64324 0.00002 0.00005 0.00001 0.00006 2.64330 R44 2.63835 -0.00002 -0.00039 0.00016 -0.00022 2.63813 R45 2.61578 -0.00004 -0.00002 -0.00004 -0.00006 2.61573 R46 2.04138 0.00001 0.00011 -0.00005 0.00006 2.04144 R47 2.61549 -0.00000 0.00031 -0.00012 0.00019 2.61568 R48 2.63104 0.00000 -0.00027 0.00009 -0.00017 2.63087 R49 2.04497 -0.00001 0.00011 -0.00006 0.00005 2.04502 R50 2.61621 0.00003 0.00018 -0.00002 0.00016 2.61637 R51 2.04553 0.00000 -0.00007 0.00004 -0.00002 2.04551 A1 1.55976 -0.00002 -0.00047 0.00034 -0.00013 1.55963 A2 1.87330 -0.00003 0.00132 -0.00159 -0.00028 1.87303 A3 1.90606 0.00002 0.00068 -0.00066 0.00001 1.90607 A4 2.11793 -0.00006 -0.00091 0.00064 -0.00027 2.11766 A5 2.25913 0.00004 0.00024 0.00003 0.00027 2.25940 A6 1.79547 -0.00004 -0.00124 0.00121 -0.00003 1.79543 A7 1.79338 -0.00005 -0.00105 0.00091 -0.00014 1.79324 A8 1.96653 0.00004 0.00001 0.00024 0.00024 1.96677 A9 2.00193 0.00005 0.00144 -0.00134 0.00010 2.00203 A10 2.12592 -0.00001 -0.00066 0.00077 0.00011 2.12603 A11 2.15531 -0.00004 -0.00078 0.00057 -0.00021 2.15510 A12 1.92793 0.00002 0.00018 -0.00011 0.00006 1.92799 A13 2.15041 0.00000 -0.00064 0.00018 -0.00046 2.14995 A14 2.20481 -0.00002 0.00045 -0.00007 0.00039 2.20519 A15 1.98788 0.00003 0.00004 0.00004 0.00008 1.98796 A16 1.89017 -0.00001 0.00033 -0.00023 0.00010 1.89027 A17 1.85653 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0.00164 -0.02261 D79 -0.00787 0.00000 0.00059 0.00004 0.00063 -0.00724 D80 3.12085 0.00000 0.00178 -0.00022 0.00156 3.12241 D81 -3.13204 -0.00000 -0.00023 -0.00028 -0.00051 -3.13255 D82 0.00203 -0.00000 -0.00005 -0.00026 -0.00031 0.00172 D83 0.00609 -0.00000 -0.00040 -0.00004 -0.00044 0.00565 D84 3.14015 -0.00000 -0.00022 -0.00002 -0.00024 3.13992 D85 0.00466 -0.00000 -0.00034 -0.00005 -0.00039 0.00427 D86 3.13899 -0.00000 0.00013 -0.00006 0.00007 3.13906 D87 -3.12427 -0.00000 -0.00152 0.00021 -0.00131 -3.12558 D88 0.01006 -0.00000 -0.00105 0.00019 -0.00086 0.00920 D89 3.14008 0.00000 -0.00014 0.00017 0.00003 3.14011 D90 0.00047 0.00000 -0.00010 0.00005 -0.00005 0.00042 D91 0.00574 -0.00000 -0.00061 0.00018 -0.00043 0.00531 D92 -3.13387 0.00000 -0.00057 0.00007 -0.00050 -3.13438 D93 3.14135 0.00000 0.00032 -0.00017 0.00016 3.14151 D94 0.00228 -0.00000 0.00013 -0.00012 0.00001 0.00229 D95 -0.00222 -0.00000 0.00029 -0.00005 0.00023 -0.00199 D96 -3.14130 -0.00000 0.00009 -0.00001 0.00009 -3.14121 D97 -0.00112 -0.00000 -0.00003 0.00005 0.00002 -0.00111 D98 -3.13518 -0.00000 -0.00022 0.00003 -0.00019 -3.13537 D99 3.13795 0.00000 0.00016 -0.00000 0.00016 3.13811 D100 0.00389 -0.00000 -0.00002 -0.00002 -0.00004 0.00385 D101 -3.13360 0.00001 0.00063 -0.00017 0.00046 -3.13313 D102 0.01041 0.00001 0.00115 -0.00047 0.00068 0.01109 D103 -0.00078 -0.00000 -0.00046 0.00047 0.00001 -0.00077 D104 -3.13996 0.00000 0.00005 0.00017 0.00022 -3.13973 D105 -0.00613 0.00000 -0.00072 0.00041 -0.00031 -0.00644 D106 3.13495 -0.00001 -0.00054 0.00008 -0.00046 3.13449 D107 -3.13868 0.00001 0.00041 -0.00025 0.00016 -3.13852 D108 0.00240 0.00000 0.00059 -0.00058 0.00001 0.00241 D109 3.14072 -0.00000 0.00020 -0.00023 -0.00004 3.14069 D110 -0.00112 0.00000 -0.00011 0.00007 -0.00004 -0.00116 D111 -0.00330 -0.00000 -0.00032 0.00007 -0.00026 -0.00355 D112 3.13804 0.00000 -0.00063 0.00037 -0.00025 3.13779 D113 -3.14038 0.00000 0.00027 -0.00023 0.00004 -3.14033 D114 0.00100 0.00000 -0.00027 0.00026 -0.00001 0.00099 D115 0.00147 -0.00000 0.00058 -0.00053 0.00004 0.00151 D116 -3.14034 -0.00000 0.00003 -0.00004 -0.00001 -3.14036 D117 0.00010 0.00000 -0.00045 0.00043 -0.00002 0.00008 D118 -3.14097 -0.00000 -0.00064 0.00048 -0.00017 -3.14113 D119 -3.14127 0.00000 0.00010 -0.00006 0.00003 -3.14123 D120 0.00084 -0.00000 -0.00010 -0.00002 -0.00011 0.00073 D121 3.13900 -0.00001 0.00004 -0.00020 -0.00015 3.13885 D122 -0.00209 -0.00000 -0.00013 0.00013 -0.00000 -0.00209 D123 -0.00310 -0.00001 0.00023 -0.00024 -0.00001 -0.00311 D124 3.13899 0.00000 0.00006 0.00008 0.00014 3.13913 Item Value Threshold Converged? Maximum Force 0.000118 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.065613 0.001800 NO RMS Displacement 0.010163 0.001200 NO Predicted change in Energy=-1.499430D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.933037 8.080323 6.766204 2 9 0 -1.990563 10.801415 2.725080 3 9 0 2.432482 9.273877 -0.050896 4 8 0 1.113143 8.453750 4.496275 5 7 0 1.105952 11.304585 5.050537 6 7 0 2.128162 11.116954 5.928493 7 7 0 2.608789 12.813324 4.514876 8 7 0 -0.481135 7.374048 6.522032 9 7 0 3.719894 4.018832 11.954807 10 6 0 3.001235 12.040401 5.565526 11 6 0 1.414580 12.322339 4.221008 12 6 0 -0.095539 10.482535 5.099981 13 6 0 -0.036946 9.220100 4.181705 14 6 0 -1.340802 8.364536 4.408091 15 6 0 -1.399382 7.131074 3.483989 16 6 0 -1.451662 7.925286 5.849303 17 6 0 -2.150438 7.348871 8.117557 18 6 0 -0.848526 7.042801 7.815063 19 6 0 2.950864 4.531267 11.258799 20 6 0 0.129920 6.403456 8.712152 21 6 0 -0.116502 6.281832 10.090195 22 6 0 0.801546 5.668415 10.927523 23 6 0 2.000520 5.162775 10.399749 24 6 0 2.261799 5.282410 9.026873 25 6 0 1.334423 5.896842 8.197907 26 6 0 0.090881 9.637209 2.712201 27 6 0 1.214061 9.264309 1.966555 28 6 0 1.324945 9.654376 0.643107 29 6 0 0.363003 10.411071 -0.003401 30 6 0 -0.760918 10.790755 0.725191 31 6 0 -0.870763 10.402036 2.049478 32 1 0 3.944206 12.164129 6.076346 33 1 0 0.753836 12.670925 3.443013 34 1 0 0.928884 7.982508 5.331021 35 1 0 -2.197554 9.001919 4.186416 36 1 0 -2.692752 7.178106 9.033458 37 1 0 -1.027739 6.678187 10.519715 38 1 0 0.598954 5.584121 11.987670 39 1 0 3.185041 4.893451 8.616080 40 1 0 1.538405 5.981230 7.139154 41 1 0 1.990570 8.670452 2.426317 42 1 0 0.486523 10.694912 -1.040361 43 1 0 -1.548316 11.382394 0.276156 44 1 0 -0.947931 11.106390 4.835096 45 1 0 -0.210094 10.169045 6.135923 46 1 0 -0.540291 6.479217 3.648589 47 1 0 -2.308551 6.560667 3.683607 48 1 0 -1.412539 7.433551 2.435798 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.962185 0.000000 3 F 8.757066 5.440840 0.000000 4 O 4.654416 4.275705 4.805209 0.000000 5 N 5.445440 3.905039 5.648723 2.904225 0.000000 6 N 5.961428 5.227361 6.264394 3.189697 1.360487 7 N 7.627688 5.329651 5.779709 4.609034 2.195847 8 N 2.563253 5.333110 7.436524 2.794847 4.487011 9 N 9.363696 12.798461 13.168516 9.060537 10.372263 10 C 7.234600 5.875480 6.286599 4.191928 2.097317 11 C 6.585932 4.018209 5.345877 3.890067 1.348774 12 C 4.074103 3.054989 5.863726 2.437486 1.456637 13 C 4.045500 2.904984 4.900599 1.417375 2.531040 14 C 2.859491 3.032012 5.911610 2.457148 3.878560 15 C 3.745144 3.794317 5.636506 3.014461 5.113606 16 C 1.749061 4.280572 7.191496 2.947572 4.312665 17 C 1.724424 6.405032 9.562031 4.998540 5.971463 18 C 2.553770 6.429569 8.809996 4.105274 5.442922 19 C 8.209720 11.685753 12.274782 8.030867 9.371449 20 C 3.997538 7.725512 9.504321 4.789995 6.195251 21 C 4.713423 8.842152 10.876184 6.125454 7.219459 22 C 6.089416 10.070930 11.669832 7.015421 8.148499 23 C 6.786362 10.325868 11.238493 6.816814 8.193665 24 C 6.318644 9.394391 9.918005 5.648285 7.308476 25 C 5.002857 8.066114 8.980693 4.504311 6.261136 26 C 5.291778 2.384942 3.640029 2.372449 3.046035 27 C 6.452663 3.634236 2.356852 2.658322 3.699373 28 C 7.622360 4.079572 1.361271 4.041444 4.711326 29 C 7.881866 3.624396 2.361824 4.963960 5.185810 30 C 6.968384 2.347700 3.619535 4.816095 4.738970 31 C 5.647197 1.367441 4.073787 3.703852 3.705179 32 H 8.028067 6.950500 6.941322 4.927318 3.137959 33 H 6.760937 3.397384 5.154143 4.361540 2.138926 34 H 4.121134 4.822897 5.735283 0.976125 3.338596 35 H 2.836473 2.327345 6.282198 3.370047 4.118511 36 H 2.451974 7.308698 10.638880 6.057898 6.879073 37 H 4.436778 8.870422 11.421408 6.634593 7.474498 38 H 6.780095 10.941724 12.724118 8.038666 9.005808 39 H 7.142064 9.818085 9.740172 5.825915 7.624851 40 H 4.953693 7.427775 7.958500 3.644038 5.734758 41 H 6.589748 4.525448 2.587661 2.258665 3.822007 42 H 8.914702 4.508419 2.604830 6.005814 6.152595 43 H 7.412276 2.555454 4.516588 5.785303 5.463141 44 H 4.102061 2.373238 6.217573 3.376288 2.074640 45 H 3.489188 3.899207 6.786845 2.716917 2.049266 46 H 4.243618 4.651618 5.507603 2.711309 5.287698 47 H 3.493098 4.359339 6.617055 3.994017 6.002673 48 H 4.634937 3.429331 4.935041 3.415471 5.307030 6 7 8 9 10 6 N 0.000000 7 N 2.259865 0.000000 8 N 4.601093 6.569782 0.000000 9 N 9.446343 11.572823 7.643374 0.000000 10 C 1.321650 1.362090 5.900564 10.280318 0.000000 11 C 2.208542 1.324221 5.777026 11.579047 2.098736 12 C 2.456372 3.617778 3.440000 10.164920 3.497669 13 C 3.367048 4.474615 3.013693 10.079095 4.370309 14 C 4.682000 5.949990 2.487738 10.072175 5.805594 15 C 5.857167 7.029661 3.183068 10.375346 6.913734 16 C 4.796681 6.493141 1.303207 8.904075 6.069843 17 C 6.107116 8.092577 2.309309 7.763662 7.420449 18 C 5.386886 7.492877 1.384424 6.866755 6.697544 19 C 8.512360 10.685972 6.503614 1.156902 9.423534 20 C 5.827417 8.052847 2.472259 5.393436 7.065470 21 C 6.762890 9.009539 3.749357 4.828652 7.959524 22 C 7.512442 9.769233 4.895182 3.506165 8.613469 23 C 7.447192 9.671227 5.107351 2.585161 8.465984 24 C 6.607550 8.785965 4.262965 3.506489 7.628770 25 C 5.747158 7.938920 2.878706 4.830289 6.888469 26 C 4.084690 4.435900 4.468099 11.408841 4.731486 27 C 4.468201 4.586362 5.215280 11.556790 4.883981 28 C 5.542527 5.159245 6.559237 12.862725 5.721300 29 C 6.229078 5.588309 7.246885 13.968828 6.374004 30 C 5.960498 5.459617 6.734651 13.857882 6.256536 31 C 4.954939 4.898957 5.415188 12.646540 5.480803 32 H 2.101537 2.154758 6.536602 10.047511 1.079556 33 H 3.237470 2.147095 6.249994 12.494273 3.154905 34 H 3.408810 5.179282 1.943421 8.208228 4.562469 35 H 5.120549 6.142934 3.324328 10.963359 6.177518 36 H 6.956762 8.959889 3.352149 7.722520 8.251664 37 H 7.123320 9.323216 4.094444 5.627759 8.338463 38 H 8.346517 10.589782 5.851806 3.491629 9.417985 39 H 6.860911 8.937356 4.896862 3.492581 7.772938 40 H 5.309348 7.396626 2.529689 5.639185 6.428821 41 H 4.274288 4.680563 4.956296 10.743382 4.715149 42 H 7.172030 6.312871 8.315905 14.963258 7.195266 43 H 6.748027 6.107032 7.497778 14.777245 7.007769 44 H 3.264655 3.958083 4.122381 11.077560 4.123326 45 H 2.531600 4.191194 2.834528 9.334309 3.760314 46 H 5.816116 7.126575 3.010132 9.653804 6.866136 47 H 6.744158 7.997935 3.472418 10.545891 7.858939 48 H 6.188937 7.031046 4.191463 11.340798 7.106312 11 12 13 14 15 11 C 0.000000 12 C 2.537308 0.000000 13 C 3.425253 1.562180 0.000000 14 C 4.826109 2.552510 1.575842 0.000000 15 C 5.950698 3.942553 2.589801 1.542344 0.000000 16 C 5.495522 2.989995 2.541426 1.510736 2.495639 17 C 7.254504 4.811260 4.843479 3.930296 4.699093 18 C 6.775869 4.446395 4.312840 3.687381 4.366857 19 C 10.610913 9.090060 8.999857 8.946762 9.280696 20 C 7.540153 5.453210 5.337255 4.953161 5.495624 21 C 8.560332 6.522927 6.599243 6.174372 6.782990 22 C 9.467199 7.611882 7.669655 7.373040 7.898712 23 C 9.475205 7.796207 7.699171 7.570711 7.953695 24 C 8.565904 6.929561 6.653216 6.619017 6.895315 25 C 7.557060 5.715812 5.390230 5.254431 5.587311 26 C 3.352402 2.539847 1.532893 2.558408 3.016165 27 C 3.804512 3.607975 2.544378 3.646643 3.699105 28 C 4.464016 4.750511 3.816414 4.790094 4.675428 29 C 4.754407 5.124439 4.369608 5.152913 5.101595 30 C 4.393094 4.435822 3.865046 4.448208 4.627296 31 C 3.691327 3.148496 2.576551 3.152047 3.610603 32 H 3.141070 4.483368 5.301561 6.719471 7.784979 33 H 1.078597 2.873332 3.616517 4.885066 5.943734 34 H 4.505792 2.711633 1.945608 2.479762 3.091487 35 H 4.906516 2.728606 2.171601 1.090606 2.151869 36 H 8.154323 5.756475 5.895978 4.962802 5.698388 37 H 8.803130 6.686971 6.900245 6.347735 7.060076 38 H 10.314546 8.480391 8.634686 8.303215 8.871246 39 H 8.811332 7.373128 6.983178 7.087938 7.236177 40 H 6.981445 5.204781 4.660313 4.629113 4.828350 41 H 4.109618 3.844994 2.737576 3.888322 3.870417 42 H 5.584962 6.171523 5.451519 6.201241 6.060307 43 H 5.022361 5.117578 4.713074 5.120880 5.327860 44 H 2.727104 1.089005 2.194289 2.802578 4.222847 45 H 3.308042 1.088381 2.179323 2.742290 4.204334 46 H 6.187993 4.281459 2.837253 2.184511 1.090894 47 H 6.880942 4.720655 3.532828 2.171488 1.091695 48 H 5.922822 4.257777 2.851702 2.182160 1.091041 16 17 18 19 20 16 C 0.000000 17 C 2.442441 0.000000 18 C 2.237581 1.371188 0.000000 19 C 7.756562 6.620391 5.709859 0.000000 20 C 3.607392 2.539171 1.473394 4.236534 0.000000 21 C 4.740122 3.027667 2.508218 3.720060 1.405175 22 C 5.996560 4.408406 3.781412 2.454062 2.428834 23 C 6.344729 5.217074 4.281607 1.428259 2.808276 24 C 5.556216 4.956305 3.773802 2.453675 2.429136 25 C 4.170467 3.776123 2.495007 3.721121 1.404255 26 C 3.892496 6.283143 5.801090 10.358305 6.816018 27 C 4.896406 7.267983 6.587443 10.571848 7.406951 28 C 6.148478 8.559267 7.936074 11.898856 8.781006 29 C 6.612585 9.035730 8.598920 12.965580 9.595633 30 C 5.911392 8.271905 8.020045 12.802945 9.156066 31 C 4.572790 6.912379 6.672850 11.570755 7.834618 32 H 6.865474 8.031062 7.226440 9.279285 7.394702 33 H 5.759822 7.655745 7.304668 11.496412 8.211838 34 H 2.436984 4.201012 3.195732 7.151085 3.816254 35 H 2.116763 4.264817 4.338790 9.824029 5.714144 36 H 3.498203 1.078026 2.214489 6.618784 2.944622 37 H 4.852599 2.735075 2.734996 4.580916 2.164009 38 H 6.882269 5.064708 4.651192 2.677916 3.408859 39 H 6.192423 5.894485 4.640151 2.677682 3.409268 40 H 3.792568 4.054045 2.698375 4.590088 2.153236 41 H 4.911320 7.161337 6.304626 9.801416 6.936355 42 H 7.674298 10.100348 9.671546 13.976152 10.660923 43 H 6.559032 8.838520 8.726792 13.703978 9.938427 44 H 3.376652 5.132204 5.040123 9.984828 6.189581 45 H 2.580329 3.955400 3.605622 8.247427 4.575175 46 H 2.786549 4.829136 4.215702 8.596393 5.108287 47 H 2.699385 4.506238 4.408294 9.442639 5.590807 48 H 3.448964 5.730101 5.422849 10.261963 6.544685 21 22 23 24 25 21 C 0.000000 22 C 1.385716 0.000000 23 C 2.414517 1.404192 0.000000 24 C 2.790307 2.427717 1.402629 0.000000 25 C 2.415400 2.790509 2.414674 1.387349 0.000000 26 C 8.107796 9.151387 9.097564 7.971966 6.754976 27 C 8.755517 9.664345 9.410624 8.173209 7.084071 28 C 10.134066 11.042239 10.762107 9.501543 8.437663 29 C 10.916099 11.923515 11.766546 10.557198 9.411874 30 C 10.413883 11.522466 11.528086 10.411369 9.175092 31 C 9.066318 10.199190 10.267480 9.203671 7.934910 32 H 8.197668 8.695087 8.455099 7.674253 7.112726 33 H 9.260833 10.249650 10.311291 9.383155 8.296644 34 H 5.160898 6.057398 5.898415 4.767233 3.568403 35 H 6.825266 8.096257 8.424272 7.559802 6.181296 36 H 2.925246 4.251678 5.287259 5.304836 4.307891 37 H 1.082561 2.128903 3.388394 3.872703 3.403102 38 H 2.144549 1.082617 2.159493 3.409164 3.873114 39 H 3.873087 3.409456 2.158032 1.082781 2.146264 40 H 3.396722 3.872022 3.393361 2.138956 1.081521 41 H 8.299415 9.093762 8.710885 7.424267 6.436978 42 H 11.988669 12.984420 12.797376 11.567021 10.444424 43 H 11.152631 12.313530 12.400203 11.327040 10.057614 44 H 7.182179 8.351641 8.659404 7.860795 6.607346 45 H 5.545759 6.651204 6.937561 6.192499 4.988890 46 H 6.458548 7.445858 7.332592 6.181423 4.954796 47 H 6.776960 7.933670 8.101157 7.146504 5.838735 48 H 7.848309 8.951384 8.957115 7.846683 6.565757 26 27 28 29 30 26 C 0.000000 27 C 1.398776 0.000000 28 C 2.409224 1.384184 0.000000 29 C 2.836795 2.433124 1.384158 0.000000 30 C 2.450395 2.787753 2.376746 1.392194 0.000000 31 C 1.396038 2.376508 2.712565 2.395113 1.384523 32 H 5.705341 5.723027 6.532954 7.270595 7.256666 33 H 3.190146 3.741226 4.155143 4.139741 3.635392 34 H 3.209128 3.611643 4.992850 5.888480 5.652906 35 H 2.795324 4.078694 5.038724 5.108495 4.152582 36 H 7.331718 8.340056 9.626619 10.072463 9.263396 37 H 8.424037 9.212504 10.580181 11.251869 10.626247 38 H 10.135087 10.693216 12.074484 12.928298 12.482056 39 H 8.181250 8.197886 9.470727 10.616190 10.612018 40 H 5.921100 6.135111 7.465668 8.486528 8.340104 41 H 2.150620 1.080283 2.142662 3.403271 3.867842 42 H 3.918799 3.408443 2.149355 1.082178 2.163902 43 H 3.415692 3.869685 3.372881 2.162119 1.082435 44 H 2.782860 4.036830 4.984685 5.060936 4.126248 45 H 3.477831 4.497821 5.726453 6.170763 5.474116 46 H 3.353821 3.696447 4.753279 5.441732 5.213856 47 H 4.020698 4.760959 5.658442 5.962955 5.388974 48 H 2.681936 3.235875 3.954696 4.238852 3.823821 31 32 33 34 35 31 C 0.000000 32 H 6.519553 0.000000 33 H 3.119154 4.167703 0.000000 34 H 4.456610 5.208995 5.057319 0.000000 35 H 2.878751 7.161888 4.767071 3.481944 0.000000 36 H 7.905021 8.812160 8.561724 5.241312 5.202435 37 H 9.254006 8.634775 9.442809 5.696681 6.846816 38 H 11.141815 9.456795 11.102160 7.083226 8.964450 39 H 9.482316 7.738821 9.651968 5.042235 8.091586 40 H 7.159080 6.719054 7.683036 2.765136 5.639203 41 H 3.365652 5.417120 4.308941 3.168241 4.555019 42 H 3.387492 8.047464 4.906804 6.938827 6.114711 43 H 2.136551 8.026277 4.121796 6.576276 4.623667 44 H 2.874325 5.156794 2.698459 3.677908 2.532024 45 H 4.146059 4.608917 3.800044 2.593468 3.018735 46 H 4.249103 7.636946 6.328845 2.692385 3.065910 47 H 4.415170 8.730461 6.838958 3.900844 2.494964 48 H 3.042149 8.020392 5.756540 3.763766 2.478042 36 37 38 39 40 36 H 0.000000 37 H 2.287170 0.000000 38 H 4.701434 2.449081 0.000000 39 H 6.319993 4.955464 4.304938 0.000000 40 H 4.787858 4.301051 4.954631 2.464951 0.000000 41 H 8.234981 8.864672 10.143052 7.348855 5.444925 42 H 11.133622 12.331360 13.995085 11.583859 9.498932 43 H 9.781416 11.284107 13.243500 11.578661 9.262892 44 H 6.008499 7.206264 9.167749 8.365280 6.144739 45 H 4.848197 5.663238 7.477902 6.746111 4.647743 46 H 5.841091 6.891268 8.464003 6.408488 4.093044 47 H 5.399050 6.956052 8.852383 7.568913 5.203423 48 H 6.725572 8.128245 9.935026 8.110841 5.739239 41 42 43 44 45 41 H 0.000000 42 H 4.287009 0.000000 43 H 4.949902 2.519210 0.000000 44 H 4.513402 6.062010 4.606580 0.000000 45 H 4.566167 7.229167 6.131878 1.764984 0.000000 46 H 3.563806 6.388480 6.035773 4.794236 4.462140 47 H 4.951203 6.871702 5.952959 4.882705 4.841256 48 H 3.620934 5.130945 4.502871 4.411603 4.756020 46 47 48 46 H 0.000000 47 H 1.770481 0.000000 48 H 1.772690 1.766859 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): 0.2257144 0.0704983 0.0648432 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 3100.5571689090 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.01D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.30D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-74642.chk" B after Tr= -0.006354 -0.003029 0.004568 Rot= 1.000000 0.000139 -0.000112 0.000132 Ang= 0.03 deg. ExpMin= 3.60D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 2422. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3612 1040. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 2422. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3612 1040. Error on total polarization charges = 0.02176 SCF Done: E(RB3LYP) = -1795.82639047 A.U. after 11 cycles NFock= 11 Conv=0.71D-08 -V/T= 2.0034 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000004695 0.000013941 0.000009687 2 9 0.000029318 -0.000023019 -0.000001290 3 9 0.000088284 -0.000028908 -0.000068402 4 8 0.000063187 0.000012515 -0.000053674 5 7 -0.000021705 0.000084819 -0.000018608 6 7 0.000008846 -0.000011991 0.000044146 7 7 0.000054762 -0.000005550 0.000033045 8 7 -0.000070759 0.000063882 -0.000047660 9 7 -0.000081252 0.000082112 -0.000086705 10 6 -0.000025592 0.000027374 -0.000061948 11 6 -0.000069538 -0.000146295 0.000041970 12 6 0.000007822 -0.000076380 -0.000018888 13 6 -0.000143663 0.000016092 -0.000045093 14 6 0.000181860 0.000055870 0.000013754 15 6 -0.000075267 -0.000000568 0.000020085 16 6 0.000028248 -0.000094023 0.000016116 17 6 -0.000000991 0.000014243 -0.000025479 18 6 0.000024407 -0.000052867 0.000070752 19 6 0.000112928 -0.000139135 0.000126221 20 6 0.000034351 0.000008153 -0.000030818 21 6 0.000020315 -0.000035657 -0.000049240 22 6 0.000014122 0.000017995 -0.000091166 23 6 -0.000004575 0.000028459 -0.000005342 24 6 -0.000073679 0.000034739 0.000027428 25 6 -0.000043164 0.000027373 0.000029713 26 6 0.000022989 -0.000028325 0.000018698 27 6 0.000077300 -0.000049238 -0.000028505 28 6 -0.000218196 0.000071136 0.000119309 29 6 0.000122866 -0.000029134 -0.000078668 30 6 -0.000013767 -0.000004438 0.000046634 31 6 -0.000077885 0.000056924 -0.000024122 32 1 0.000007552 0.000005639 0.000001458 33 1 0.000025415 0.000041753 -0.000023175 34 1 -0.000010258 -0.000027774 0.000061572 35 1 -0.000008489 0.000078294 -0.000011356 36 1 -0.000007316 0.000004315 -0.000006223 37 1 -0.000009651 0.000003948 0.000021637 38 1 0.000015176 -0.000008770 0.000012907 39 1 0.000009387 -0.000003613 0.000006088 40 1 0.000007499 -0.000009884 -0.000000554 41 1 -0.000013639 0.000018592 0.000004089 42 1 -0.000010973 -0.000000937 0.000018847 43 1 -0.000016310 0.000003754 0.000002854 44 1 -0.000016319 0.000040796 -0.000000119 45 1 0.000027589 -0.000012991 0.000034328 46 1 0.000020525 0.000010250 0.000008944 47 1 -0.000002394 -0.000022146 -0.000004154 48 1 0.000005939 -0.000011322 -0.000009094 ------------------------------------------------------------------- Cartesian Forces: Max 0.000218196 RMS 0.000052830 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000142754 RMS 0.000025776 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= -1.97D-06 DEPred=-1.50D-06 R= 1.31D+00 TightC=F SS= 1.41D+00 RLast= 3.14D-02 DXNew= 7.1099D-01 9.4324D-02 Trust test= 1.31D+00 RLast= 3.14D-02 DXMaxT set to 4.23D-01 ITU= 1 1 1 1 1 0 1 0 1 0 -1 1 0 Eigenvalues --- 0.00088 0.00233 0.00275 0.00391 0.00700 Eigenvalues --- 0.00827 0.00998 0.01261 0.01520 0.01582 Eigenvalues --- 0.01761 0.01837 0.01997 0.02039 0.02056 Eigenvalues --- 0.02113 0.02122 0.02145 0.02156 0.02158 Eigenvalues --- 0.02164 0.02180 0.02188 0.02194 0.02203 Eigenvalues --- 0.02228 0.02237 0.02259 0.02272 0.02285 Eigenvalues --- 0.02333 0.02424 0.02471 0.02509 0.02725 Eigenvalues --- 0.03549 0.04319 0.04437 0.04736 0.05073 Eigenvalues --- 0.05392 0.05477 0.05632 0.05796 0.06026 Eigenvalues --- 0.06882 0.08025 0.08593 0.09723 0.12844 Eigenvalues --- 0.15704 0.15923 0.15960 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16001 0.16005 Eigenvalues --- 0.16021 0.16129 0.16399 0.16677 0.18158 Eigenvalues --- 0.18391 0.19545 0.21318 0.22009 0.22071 Eigenvalues --- 0.22368 0.22928 0.23119 0.23612 0.23690 Eigenvalues --- 0.24193 0.24501 0.24687 0.24969 0.24998 Eigenvalues --- 0.25032 0.25068 0.25366 0.25706 0.26733 Eigenvalues --- 0.27050 0.27444 0.28397 0.29204 0.29356 Eigenvalues --- 0.30151 0.32116 0.33504 0.34587 0.34709 Eigenvalues --- 0.34762 0.34884 0.35055 0.35260 0.35515 Eigenvalues --- 0.35639 0.35651 0.35663 0.35691 0.35775 Eigenvalues --- 0.35866 0.35999 0.36141 0.36248 0.36863 Eigenvalues --- 0.37106 0.37654 0.41276 0.41460 0.42171 Eigenvalues --- 0.42739 0.43069 0.43658 0.45191 0.46090 Eigenvalues --- 0.46311 0.46409 0.46708 0.47083 0.47104 Eigenvalues --- 0.48062 0.48369 0.48865 0.49474 0.50930 Eigenvalues --- 0.51388 0.52999 0.53949 0.56318 0.59419 Eigenvalues --- 0.63393 0.67477 1.33968 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-1.31323221D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.25049 0.20686 -0.27029 -0.43318 0.03378 RFO-DIIS coefs: 0.04569 0.13719 0.03707 0.00591 -0.01351 Iteration 1 RMS(Cart)= 0.00540453 RMS(Int)= 0.00001096 Iteration 2 RMS(Cart)= 0.00001837 RMS(Int)= 0.00000021 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30525 -0.00001 0.00049 -0.00019 0.00030 3.30555 R2 3.25869 -0.00001 -0.00009 -0.00002 -0.00011 3.25858 R3 2.58409 -0.00003 0.00001 -0.00006 -0.00005 2.58404 R4 2.57243 0.00012 -0.00024 0.00024 0.00000 2.57243 R5 2.67845 0.00005 -0.00002 0.00009 0.00007 2.67852 R6 1.84461 0.00007 -0.00005 0.00010 0.00004 1.84465 R7 2.57095 0.00003 -0.00004 0.00006 0.00002 2.57097 R8 2.54881 -0.00007 0.00009 -0.00012 -0.00003 2.54878 R9 2.75265 -0.00003 0.00006 -0.00003 0.00003 2.75267 R10 2.49756 0.00001 -0.00012 0.00006 -0.00006 2.49750 R11 2.57398 -0.00006 0.00020 -0.00015 0.00005 2.57403 R12 2.50241 0.00003 -0.00010 0.00008 -0.00002 2.50240 R13 2.46270 -0.00008 -0.00018 -0.00003 -0.00020 2.46250 R14 2.61618 0.00002 0.00008 0.00003 0.00011 2.61629 R15 2.18623 -0.00014 0.00010 -0.00011 -0.00001 2.18622 R16 2.04006 0.00001 -0.00003 0.00002 -0.00001 2.04006 R17 2.03825 0.00002 -0.00002 0.00002 0.00001 2.03826 R18 2.95209 -0.00002 -0.00001 0.00003 0.00002 2.95211 R19 2.05792 0.00004 -0.00004 0.00007 0.00003 2.05795 R20 2.05674 0.00003 -0.00005 0.00005 0.00000 2.05675 R21 2.97791 -0.00012 0.00034 -0.00040 -0.00006 2.97785 R22 2.89675 -0.00001 -0.00022 0.00015 -0.00007 2.89668 R23 2.91461 0.00002 -0.00005 0.00005 -0.00001 2.91460 R24 2.85488 -0.00000 -0.00004 0.00004 0.00000 2.85488 R25 2.06095 0.00005 -0.00003 0.00007 0.00004 2.06098 R26 2.06149 0.00001 -0.00003 0.00004 0.00001 2.06150 R27 2.06300 0.00001 0.00003 -0.00001 0.00002 2.06302 R28 2.06177 0.00001 -0.00005 0.00005 0.00001 2.06177 R29 2.59117 0.00001 -0.00000 0.00003 0.00002 2.59119 R30 2.03717 -0.00000 -0.00004 0.00001 -0.00002 2.03715 R31 2.78431 -0.00003 0.00009 -0.00009 -0.00000 2.78431 R32 2.69902 0.00007 -0.00010 0.00011 0.00002 2.69904 R33 2.65540 -0.00003 0.00005 -0.00001 0.00004 2.65544 R34 2.65366 -0.00006 0.00003 -0.00003 -0.00000 2.65366 R35 2.61862 -0.00001 0.00006 -0.00010 -0.00003 2.61859 R36 2.04574 0.00002 -0.00004 0.00004 0.00000 2.04575 R37 2.65354 -0.00005 -0.00001 -0.00001 -0.00003 2.65351 R38 2.04585 0.00001 -0.00005 0.00005 0.00000 2.04585 R39 2.65059 -0.00004 -0.00001 -0.00003 -0.00004 2.65054 R40 2.62171 -0.00001 0.00008 -0.00008 -0.00000 2.62171 R41 2.04616 0.00001 -0.00005 0.00005 -0.00000 2.04616 R42 2.04378 0.00000 -0.00003 -0.00000 -0.00003 2.04375 R43 2.64330 0.00001 0.00004 0.00000 0.00005 2.64335 R44 2.63813 0.00004 -0.00021 0.00019 -0.00002 2.63811 R45 2.61573 -0.00002 -0.00003 -0.00001 -0.00004 2.61569 R46 2.04144 -0.00002 0.00005 -0.00006 -0.00001 2.04143 R47 2.61568 -0.00005 0.00016 -0.00013 0.00003 2.61570 R48 2.63087 0.00005 -0.00012 0.00010 -0.00003 2.63084 R49 2.04502 -0.00002 0.00004 -0.00005 -0.00001 2.04501 R50 2.61637 -0.00001 0.00011 -0.00007 0.00004 2.61641 R51 2.04551 0.00001 -0.00002 0.00003 0.00001 2.04551 A1 1.55963 -0.00000 -0.00016 0.00008 -0.00008 1.55955 A2 1.87303 0.00000 0.00014 -0.00020 -0.00006 1.87297 A3 1.90607 0.00001 0.00009 -0.00003 0.00006 1.90614 A4 2.11766 -0.00001 -0.00040 0.00017 -0.00023 2.11743 A5 2.25940 0.00000 0.00032 -0.00015 0.00017 2.25958 A6 1.79543 -0.00002 -0.00017 0.00006 -0.00012 1.79532 A7 1.79324 -0.00000 -0.00020 0.00010 -0.00010 1.79314 A8 1.96677 0.00003 0.00014 -0.00003 0.00012 1.96689 A9 2.00203 0.00001 0.00023 -0.00010 0.00013 2.00216 A10 2.12603 0.00000 -0.00001 0.00003 0.00001 2.12605 A11 2.15510 -0.00001 -0.00022 0.00007 -0.00014 2.15495 A12 1.92799 0.00000 0.00005 -0.00003 0.00002 1.92801 A13 2.14995 0.00005 -0.00036 0.00036 0.00000 2.14995 A14 2.20519 -0.00005 0.00030 -0.00033 -0.00003 2.20516 A15 1.98796 -0.00001 -0.00009 -0.00003 -0.00011 1.98785 A16 1.89027 -0.00001 0.00017 -0.00011 0.00006 1.89033 A17 1.85634 -0.00001 -0.00018 0.00002 -0.00017 1.85617 A18 1.92765 0.00001 0.00002 0.00004 0.00006 1.92771 A19 1.90782 0.00002 0.00004 0.00008 0.00012 1.90794 A20 1.89034 0.00000 0.00003 0.00001 0.00004 1.89038 A21 1.91443 -0.00001 0.00013 -0.00009 0.00005 1.91448 A22 1.92403 0.00003 -0.00006 0.00004 -0.00002 1.92402 A23 1.86734 -0.00001 0.00003 -0.00000 0.00003 1.86737 A24 1.89998 -0.00003 -0.00012 -0.00001 -0.00013 1.89985 A25 1.92489 0.00003 -0.00018 0.00018 0.00001 1.92490 A26 1.93312 -0.00002 0.00019 -0.00012 0.00007 1.93319 A27 1.96010 0.00003 0.00003 0.00004 0.00006 1.96016 A28 1.93438 0.00005 -0.00027 0.00039 0.00012 1.93450 A29 1.87914 -0.00005 0.00010 -0.00024 -0.00014 1.87901 A30 1.91375 -0.00006 0.00024 -0.00024 0.00001 1.91376 A31 1.89206 0.00003 0.00001 0.00005 0.00006 1.89212 A32 1.88198 0.00001 -0.00012 -0.00000 -0.00013 1.88185 A33 1.93645 -0.00004 0.00029 -0.00036 -0.00007 1.93638 A34 1.91764 0.00003 -0.00010 0.00020 0.00010 1.91774 A35 1.93303 0.00002 -0.00021 0.00021 0.00000 1.93303 A36 1.89235 0.00000 0.00002 -0.00002 0.00000 1.89235 A37 1.89665 -0.00000 0.00011 -0.00012 -0.00000 1.89665 A38 1.88650 -0.00001 -0.00011 0.00008 -0.00003 1.88646 A39 1.97973 0.00001 -0.00005 0.00001 -0.00004 1.97969 A40 2.13706 -0.00001 -0.00075 0.00028 -0.00047 2.13658 A41 2.16614 0.00001 0.00079 -0.00029 0.00051 2.16664 A42 1.93126 0.00001 0.00024 -0.00009 0.00015 1.93141 A43 2.09981 -0.00001 -0.00010 -0.00006 -0.00016 2.09966 A44 2.25199 0.00001 -0.00013 0.00015 0.00002 2.25200 A45 1.98734 -0.00003 -0.00018 0.00002 -0.00015 1.98719 A46 2.09008 -0.00001 0.00006 -0.00007 -0.00002 2.09007 A47 2.20566 0.00004 0.00012 0.00006 0.00018 2.20584 A48 2.11554 0.00000 0.00015 -0.00006 0.00008 2.11563 A49 2.09809 0.00002 0.00001 0.00005 0.00006 2.09815 A50 2.06955 -0.00002 -0.00015 0.00001 -0.00014 2.06940 A51 2.11148 0.00001 0.00007 -0.00003 0.00005 2.11153 A52 2.10021 0.00001 0.00002 0.00015 0.00017 2.10038 A53 2.07144 -0.00002 -0.00009 -0.00012 -0.00021 2.07123 A54 2.09206 0.00003 0.00001 0.00007 0.00008 2.09213 A55 2.09694 0.00000 0.00000 -0.00001 -0.00001 2.09693 A56 2.09416 -0.00003 -0.00001 -0.00005 -0.00006 2.09410 A57 2.09589 0.00002 -0.00002 0.00004 0.00002 2.09591 A58 2.09725 0.00003 0.00003 0.00005 0.00007 2.09733 A59 2.09004 -0.00005 -0.00001 -0.00009 -0.00010 2.08994 A60 2.09220 0.00004 -0.00004 0.00007 0.00003 2.09223 A61 2.09385 -0.00003 0.00004 -0.00004 0.00000 2.09386 A62 2.09713 -0.00001 -0.00001 -0.00003 -0.00004 2.09709 A63 2.11102 0.00000 0.00012 -0.00003 0.00009 2.11111 A64 2.08532 0.00001 -0.00011 0.00015 0.00004 2.08537 A65 2.08682 -0.00001 -0.00001 -0.00012 -0.00013 2.08668 A66 2.10069 0.00002 -0.00003 0.00004 0.00001 2.10070 A67 2.14924 -0.00003 0.00003 -0.00001 0.00001 2.14925 A68 2.03321 0.00001 -0.00000 -0.00002 -0.00002 2.03320 A69 2.09310 -0.00004 0.00017 -0.00017 0.00000 2.09310 A70 2.09077 0.00001 0.00007 -0.00003 0.00004 2.09081 A71 2.09931 0.00003 -0.00024 0.00020 -0.00004 2.09927 A72 2.06446 -0.00002 0.00008 -0.00008 -0.00000 2.06446 A73 2.07158 -0.00005 0.00017 -0.00020 -0.00002 2.07155 A74 2.14715 0.00007 -0.00025 0.00028 0.00003 2.14717 A75 2.05522 -0.00003 0.00010 -0.00013 -0.00003 2.05519 A76 2.10787 0.00002 -0.00005 0.00011 0.00005 2.10792 A77 2.12009 0.00001 -0.00004 0.00002 -0.00002 2.12007 A78 2.08065 -0.00000 0.00004 -0.00002 0.00002 2.08067 A79 2.11674 0.00001 -0.00007 0.00006 -0.00001 2.11673 A80 2.08580 -0.00001 0.00003 -0.00004 -0.00001 2.08579 A81 2.08238 -0.00002 0.00008 -0.00008 -0.00000 2.08238 A82 2.04377 0.00003 -0.00002 0.00002 0.00000 2.04378 A83 2.15703 -0.00001 -0.00006 0.00005 -0.00000 2.15703 A84 3.14121 0.00001 -0.00017 0.00013 -0.00004 3.14117 A85 3.14279 -0.00004 -0.00004 -0.00028 -0.00032 3.14247 D1 -0.00069 -0.00001 -0.00013 -0.00014 -0.00027 -0.00096 D2 3.11697 -0.00001 -0.00031 0.00004 -0.00027 3.11670 D3 0.00582 0.00001 0.00002 0.00008 0.00010 0.00592 D4 -3.12007 0.00000 -0.00070 0.00009 -0.00061 -3.12067 D5 1.32364 -0.00002 -0.00245 0.00065 -0.00180 1.32183 D6 -0.76830 0.00000 -0.00236 0.00069 -0.00166 -0.76997 D7 -2.87158 0.00001 -0.00257 0.00082 -0.00175 -2.87334 D8 -0.00431 0.00000 0.00017 -0.00001 0.00016 -0.00415 D9 -3.13612 -0.00001 -0.00108 0.00015 -0.00093 -3.13705 D10 0.00423 -0.00000 -0.00020 0.00002 -0.00018 0.00404 D11 -3.12679 -0.00000 0.00030 -0.00019 0.00011 -3.12668 D12 3.13501 0.00001 0.00118 -0.00016 0.00102 3.13603 D13 0.00399 0.00001 0.00168 -0.00037 0.00131 0.00530 D14 -1.60795 -0.00001 0.00005 -0.00086 -0.00081 -1.60876 D15 2.52319 -0.00001 -0.00005 -0.00081 -0.00086 2.52234 D16 0.49462 -0.00001 -0.00008 -0.00076 -0.00084 0.49378 D17 1.54560 -0.00003 -0.00149 -0.00066 -0.00214 1.54346 D18 -0.60644 -0.00002 -0.00158 -0.00061 -0.00219 -0.60863 D19 -2.63502 -0.00002 -0.00161 -0.00057 -0.00217 -2.63719 D20 0.00314 -0.00000 -0.00010 0.00001 -0.00009 0.00305 D21 3.13766 -0.00000 0.00001 -0.00016 -0.00015 3.13751 D22 -0.00071 0.00000 -0.00002 -0.00000 -0.00002 -0.00073 D23 -3.13510 0.00000 -0.00013 0.00017 0.00004 -3.13506 D24 -0.00214 -0.00000 0.00013 -0.00001 0.00012 -0.00202 D25 3.12846 0.00000 -0.00039 0.00021 -0.00018 3.12828 D26 -0.00465 0.00001 0.00020 0.00016 0.00036 -0.00429 D27 -3.12185 0.00000 0.00041 -0.00003 0.00038 -3.12148 D28 0.00939 -0.00000 -0.00018 -0.00010 -0.00029 0.00910 D29 3.13647 0.00001 0.00003 0.00022 0.00025 3.13673 D30 0.96078 -0.00001 -0.00075 0.00010 -0.00064 0.96013 D31 3.06735 0.00001 -0.00081 0.00010 -0.00072 3.06663 D32 -1.09160 -0.00001 -0.00076 0.00005 -0.00071 -1.09231 D33 3.09236 -0.00002 -0.00057 -0.00003 -0.00060 3.09175 D34 -1.08426 -0.00000 -0.00064 -0.00004 -0.00068 -1.08494 D35 1.03998 -0.00002 -0.00059 -0.00009 -0.00067 1.03931 D36 -1.11267 0.00001 -0.00049 0.00005 -0.00044 -1.11312 D37 0.99390 0.00002 -0.00056 0.00004 -0.00052 0.99338 D38 3.11814 0.00000 -0.00051 -0.00001 -0.00051 3.11763 D39 -1.09202 0.00001 -0.00021 -0.00006 -0.00026 -1.09228 D40 1.05515 -0.00001 -0.00007 -0.00005 -0.00012 1.05503 D41 3.10958 -0.00000 -0.00030 0.00002 -0.00028 3.10930 D42 3.09051 0.00003 -0.00026 0.00003 -0.00023 3.09028 D43 -1.04551 0.00000 -0.00012 0.00004 -0.00008 -1.04559 D44 1.00893 0.00001 -0.00036 0.00011 -0.00025 1.00868 D45 0.97128 0.00001 -0.00008 -0.00011 -0.00019 0.97109 D46 3.11845 -0.00001 0.00005 -0.00010 -0.00005 3.11840 D47 -1.11030 -0.00000 -0.00018 -0.00004 -0.00022 -1.11052 D48 -0.01657 0.00000 -0.00061 0.00021 -0.00040 -0.01697 D49 3.13490 0.00000 -0.00010 -0.00030 -0.00040 3.13450 D50 2.06466 0.00000 -0.00053 0.00020 -0.00032 2.06433 D51 -1.06707 -0.00000 -0.00002 -0.00030 -0.00032 -1.06739 D52 -2.11404 -0.00002 -0.00066 0.00023 -0.00044 -2.11448 D53 1.03742 -0.00002 -0.00016 -0.00028 -0.00044 1.03698 D54 1.03486 0.00001 0.00023 -0.00046 -0.00023 1.03463 D55 3.12722 0.00001 0.00037 -0.00057 -0.00021 3.12701 D56 -1.07305 0.00003 0.00003 -0.00021 -0.00018 -1.07323 D57 -1.12386 -0.00002 0.00037 -0.00081 -0.00044 -1.12430 D58 0.96849 -0.00002 0.00051 -0.00093 -0.00041 0.96808 D59 3.05142 -0.00001 0.00017 -0.00057 -0.00039 3.05102 D60 3.10887 -0.00001 0.00038 -0.00070 -0.00032 3.10855 D61 -1.08196 -0.00001 0.00052 -0.00082 -0.00030 -1.08226 D62 1.00096 0.00000 0.00018 -0.00046 -0.00028 1.00069 D63 2.31999 -0.00001 0.00269 -0.00020 0.00249 2.32248 D64 -0.84813 -0.00000 0.00247 0.00001 0.00248 -0.84565 D65 -1.78946 0.00002 0.00271 -0.00005 0.00266 -1.78681 D66 1.32560 0.00002 0.00249 0.00016 0.00265 1.32826 D67 0.26728 0.00002 0.00279 -0.00013 0.00266 0.26994 D68 -2.90083 0.00002 0.00257 0.00008 0.00265 -2.89818 D69 -0.00970 -0.00001 0.00008 -0.00001 0.00007 -0.00963 D70 -3.13565 -0.00002 -0.00014 -0.00036 -0.00050 -3.13615 D71 3.11443 0.00000 0.00088 -0.00002 0.00086 3.11529 D72 -0.01152 -0.00000 0.00066 -0.00037 0.00028 -0.01123 D73 2.93053 0.00001 0.00598 0.00006 0.00604 2.93657 D74 -0.21455 0.00001 0.00601 0.00016 0.00616 -0.20839 D75 -0.22754 0.00002 0.00622 0.00043 0.00665 -0.22089 D76 2.91056 0.00002 0.00624 0.00052 0.00677 2.91733 D77 3.13092 0.00001 0.00028 0.00017 0.00045 3.13137 D78 -0.02261 0.00000 0.00073 -0.00002 0.00071 -0.02190 D79 -0.00724 0.00000 0.00026 0.00008 0.00034 -0.00691 D80 3.12241 -0.00000 0.00071 -0.00011 0.00059 3.12301 D81 -3.13255 -0.00001 -0.00017 -0.00022 -0.00039 -3.13294 D82 0.00172 -0.00000 -0.00007 -0.00021 -0.00028 0.00144 D83 0.00565 -0.00000 -0.00014 -0.00013 -0.00027 0.00537 D84 3.13992 -0.00000 -0.00005 -0.00012 -0.00017 3.13975 D85 0.00427 -0.00000 -0.00019 0.00000 -0.00019 0.00408 D86 3.13906 -0.00000 0.00001 -0.00001 -0.00001 3.13905 D87 -3.12558 0.00000 -0.00063 0.00019 -0.00045 -3.12603 D88 0.00920 0.00000 -0.00043 0.00017 -0.00026 0.00894 D89 3.14011 0.00000 -0.00002 0.00009 0.00007 3.14018 D90 0.00042 0.00000 0.00001 -0.00003 -0.00002 0.00040 D91 0.00531 0.00000 -0.00022 0.00011 -0.00011 0.00520 D92 -3.13438 0.00000 -0.00019 -0.00002 -0.00021 -3.13458 D93 3.14151 -0.00000 0.00014 -0.00015 -0.00001 3.14150 D94 0.00229 -0.00000 0.00004 -0.00010 -0.00006 0.00222 D95 -0.00199 -0.00000 0.00010 -0.00002 0.00009 -0.00190 D96 -3.14121 -0.00000 0.00000 0.00003 0.00003 -3.14118 D97 -0.00111 0.00000 -0.00004 0.00010 0.00006 -0.00104 D98 -3.13537 0.00000 -0.00013 0.00009 -0.00004 -3.13541 D99 3.13811 0.00000 0.00006 0.00006 0.00012 3.13823 D100 0.00385 0.00000 -0.00003 0.00004 0.00001 0.00386 D101 -3.13313 -0.00000 0.00038 -0.00032 0.00006 -3.13307 D102 0.01109 -0.00001 0.00052 -0.00048 0.00004 0.01114 D103 -0.00077 0.00000 -0.00009 0.00015 0.00006 -0.00071 D104 -3.13973 -0.00000 0.00005 -0.00001 0.00004 -3.13969 D105 -0.00644 -0.00000 -0.00057 0.00048 -0.00009 -0.00653 D106 3.13449 0.00000 -0.00033 0.00024 -0.00009 3.13440 D107 -3.13852 -0.00001 -0.00008 -0.00001 -0.00009 -3.13861 D108 0.00241 -0.00000 0.00016 -0.00024 -0.00009 0.00232 D109 3.14069 -0.00000 0.00002 -0.00004 -0.00002 3.14066 D110 -0.00116 0.00000 -0.00005 0.00006 0.00001 -0.00114 D111 -0.00355 0.00000 -0.00012 0.00012 0.00000 -0.00355 D112 3.13779 0.00001 -0.00019 0.00023 0.00003 3.13782 D113 -3.14033 -0.00000 0.00007 -0.00010 -0.00003 -3.14036 D114 0.00099 0.00000 -0.00006 0.00009 0.00003 0.00101 D115 0.00151 -0.00000 0.00014 -0.00020 -0.00007 0.00144 D116 -3.14036 0.00000 0.00001 -0.00002 -0.00001 -3.14036 D117 0.00008 0.00000 -0.00007 0.00011 0.00004 0.00012 D118 -3.14113 0.00001 -0.00016 0.00022 0.00006 -3.14107 D119 -3.14123 -0.00000 0.00005 -0.00007 -0.00002 -3.14125 D120 0.00073 0.00000 -0.00003 0.00003 0.00001 0.00074 D121 3.13885 0.00000 0.00016 -0.00012 0.00004 3.13889 D122 -0.00209 -0.00000 -0.00007 0.00011 0.00004 -0.00206 D123 -0.00311 0.00000 0.00024 -0.00022 0.00001 -0.00310 D124 3.13913 -0.00000 0.00001 0.00001 0.00001 3.13914 Item Value Threshold Converged? Maximum Force 0.000143 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.034467 0.001800 NO RMS Displacement 0.005405 0.001200 NO Predicted change in Energy=-6.186762D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.934577 8.078061 6.765209 2 9 0 -1.990766 10.802438 2.726230 3 9 0 2.430144 9.273834 -0.052493 4 8 0 1.112197 8.451754 4.494750 5 7 0 1.108341 11.301836 5.051056 6 7 0 2.129785 11.112735 5.929605 7 7 0 2.614536 12.806962 4.514676 8 7 0 -0.481653 7.374858 6.522165 9 7 0 3.722332 4.025851 11.956550 10 6 0 3.004843 12.034079 5.566190 11 6 0 1.419478 12.318133 4.220706 12 6 0 -0.094303 10.481427 5.100154 13 6 0 -0.037351 9.219400 4.181196 14 6 0 -1.341874 8.365032 4.408019 15 6 0 -1.402488 7.132199 3.483215 16 6 0 -1.452352 7.925054 5.849041 17 6 0 -2.151918 7.346794 8.116551 18 6 0 -0.849435 7.042348 7.814822 19 6 0 2.952626 4.536704 11.260138 20 6 0 0.129444 6.404188 8.712280 21 6 0 -0.120783 6.274967 10.088966 22 6 0 0.798014 5.663157 10.926618 23 6 0 2.001563 5.166592 10.400679 24 6 0 2.266552 5.293639 9.029203 25 6 0 1.338423 5.906445 8.199880 26 6 0 0.090014 9.637126 2.711865 27 6 0 1.212638 9.263929 1.965485 28 6 0 1.323147 9.654624 0.642213 29 6 0 0.361387 10.412269 -0.003481 30 6 0 -0.761982 10.792195 0.725810 31 6 0 -0.871487 10.402822 2.049956 32 1 0 3.947827 12.156410 6.077316 33 1 0 0.759740 12.667497 3.442202 34 1 0 0.928500 7.981551 5.330232 35 1 0 -2.198071 9.003556 4.187386 36 1 0 -2.694508 7.175538 9.032182 37 1 0 -1.035768 6.663838 10.517363 38 1 0 0.592392 5.572980 11.985697 39 1 0 3.193293 4.911690 8.619717 40 1 0 1.545484 5.996516 7.142210 41 1 0 1.989027 8.669373 2.424534 42 1 0 0.484578 10.696602 -1.040340 43 1 0 -1.549250 11.384511 0.277429 44 1 0 -0.945892 11.106572 4.835665 45 1 0 -0.209078 10.167654 6.135988 46 1 0 -0.543807 6.479496 3.646628 47 1 0 -2.311977 6.562440 3.683278 48 1 0 -1.416342 7.435333 2.435220 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.962496 0.000000 3 F 8.757350 5.440807 0.000000 4 O 4.655214 4.275718 4.805229 0.000000 5 N 5.447590 3.906236 5.648555 2.903870 0.000000 6 N 5.962822 5.228464 6.265562 3.189845 1.360498 7 N 7.630207 5.331553 5.777199 4.607087 2.195843 8 N 2.563280 5.332435 7.437124 2.794723 4.484797 9 N 9.364020 12.796892 13.169214 9.059795 10.366232 10 C 7.236328 5.876940 6.286401 4.190841 2.097204 11 C 6.588665 4.020020 5.343167 3.888240 1.348757 12 C 4.076240 3.055346 5.863522 2.437566 1.456652 13 C 4.046443 2.904955 4.900573 1.417413 2.530970 14 C 2.859266 3.031571 5.911870 2.457134 3.878385 15 C 3.743453 3.793383 5.637101 3.014643 5.113537 16 C 1.749219 4.280324 7.191737 2.947614 4.312376 17 C 1.724364 6.404921 9.562534 4.999283 5.972346 18 C 2.553861 6.429206 8.810778 4.105764 5.441923 19 C 8.210040 11.684354 12.275545 8.030272 9.365954 20 C 3.997645 7.724810 9.505227 4.790187 6.192718 21 C 4.713379 8.843343 10.878862 6.128123 7.222237 22 C 6.089443 10.071537 11.672262 7.017400 8.149431 23 C 6.786661 10.324661 11.239302 6.816396 8.188866 24 C 6.319052 9.391437 9.916951 5.645129 7.298324 25 C 5.003271 8.063194 8.979578 4.500862 6.251262 26 C 5.292299 2.384912 3.640037 2.372477 3.046320 27 C 6.453142 3.634219 2.356831 2.658364 3.699283 28 C 7.622654 4.079537 1.361271 4.041465 4.711406 29 C 7.882073 3.624386 2.361820 4.964012 5.186291 30 C 6.968575 2.347700 3.619509 4.816132 4.739789 31 C 5.647518 1.367415 4.073779 3.703875 3.706015 32 H 8.029546 6.951971 6.941698 4.926437 3.137863 33 H 6.764117 3.399463 5.149766 4.359423 2.138916 34 H 4.122116 4.822899 5.735736 0.976149 3.336852 35 H 2.836222 2.326786 6.282515 3.369990 4.118298 36 H 2.451805 7.308536 10.639372 6.058715 6.880216 37 H 4.436683 8.873657 11.425694 6.639447 7.482563 38 H 6.780002 10.943385 12.727595 8.041879 9.009730 39 H 7.142541 9.813693 9.737450 5.820512 7.610278 40 H 4.954383 7.423128 7.955324 3.636615 5.719304 41 H 6.590372 4.525455 2.587589 2.258758 3.821530 42 H 8.914819 4.508391 2.604868 6.005870 6.153088 43 H 7.412358 2.555460 4.516567 5.785341 5.464169 44 H 4.104861 2.373600 6.216964 3.376390 2.074704 45 H 3.491514 3.899207 6.786877 2.717304 2.049156 46 H 4.242257 4.650662 5.507831 2.711358 5.287436 47 H 3.490421 4.358520 6.617806 3.994116 6.002605 48 H 4.633244 3.428126 4.936016 3.415887 5.307209 6 7 8 9 10 6 N 0.000000 7 N 2.259958 0.000000 8 N 4.598093 6.566898 0.000000 9 N 9.438443 11.563590 7.643420 0.000000 10 C 1.321618 1.362119 5.897278 10.270502 0.000000 11 C 2.208587 1.324211 5.774685 11.571878 2.098665 12 C 2.456238 3.617831 3.438449 10.161266 3.497517 13 C 3.367214 4.473736 3.013284 10.077912 4.369849 14 C 4.681614 5.949394 2.487979 10.072487 5.804930 15 C 5.857170 7.028750 3.184657 10.378371 6.913160 16 C 4.795780 6.492544 1.303100 8.904090 6.068829 17 C 6.107211 8.093579 2.309251 7.764089 7.420726 18 C 5.384964 7.491383 1.384481 6.866893 6.695460 19 C 8.505047 10.677674 6.503674 1.156896 9.414585 20 C 5.823664 8.049290 2.472295 5.393572 7.061266 21 C 6.765304 9.012305 3.749941 4.828657 7.961936 22 C 7.512765 9.769682 4.895576 3.506161 8.613532 23 C 7.440669 9.664161 5.107413 2.585164 8.458205 24 C 6.594550 8.772233 4.262550 3.506557 7.613874 25 C 5.734619 7.926305 2.878131 4.830345 6.874677 26 C 4.085577 4.435223 4.468003 11.408082 4.731679 27 C 4.469171 4.584406 5.215607 11.556704 4.883729 28 C 5.543759 5.157605 6.559610 12.862869 5.721491 29 C 6.230521 5.587931 7.247113 13.968702 6.374901 30 C 5.961925 5.460372 6.734576 13.857201 6.257837 31 C 4.956136 4.899703 5.414905 12.645534 5.481864 32 H 2.101512 2.154698 6.533102 10.036046 1.079552 33 H 3.237511 2.147072 6.248141 12.487959 3.154842 34 H 3.406853 5.176141 1.943531 8.207383 4.559591 35 H 5.119990 6.142817 3.324145 10.963057 6.177013 36 H 6.957105 8.961403 3.352110 7.723231 8.252341 37 H 7.131685 9.332467 4.095631 5.627589 8.347464 38 H 8.350372 10.594135 5.852394 3.491559 9.422091 39 H 6.842566 8.917490 4.896136 3.492713 7.751643 40 H 5.290322 7.377599 2.528550 5.639154 6.408255 41 H 4.274969 4.677563 4.956876 10.743649 4.714142 42 H 7.173563 6.312570 8.316194 14.963326 7.196306 43 H 6.749537 6.108579 7.497588 14.776378 7.009472 44 H 3.264434 3.958662 4.121346 11.074110 4.123378 45 H 2.531017 4.191347 2.832515 9.330416 3.759987 46 H 5.816097 7.124989 3.012350 9.657905 6.865205 47 H 6.743917 7.997237 3.474102 10.549607 7.858293 48 H 6.189429 7.030399 4.192901 11.343997 7.106217 11 12 13 14 15 11 C 0.000000 12 C 2.537410 0.000000 13 C 3.424334 1.562191 0.000000 14 C 4.825677 2.552374 1.575809 0.000000 15 C 5.949899 3.942483 2.589823 1.542340 0.000000 16 C 5.495273 2.990012 2.541508 1.510738 2.495643 17 C 7.255805 4.812313 4.844076 3.930164 4.698457 18 C 6.774920 4.445999 4.313035 3.687587 4.367695 19 C 10.604470 9.086743 8.998835 8.947086 9.283541 20 C 7.537451 5.451733 5.337037 4.953418 5.497266 21 C 8.563220 6.525585 6.601394 6.175160 6.783330 22 C 9.468061 7.613122 7.671077 7.373695 7.899654 23 C 9.469711 7.793310 7.698337 7.571034 7.956285 24 C 8.554688 6.922731 6.650018 6.618877 6.899285 25 C 7.546531 5.708893 5.386859 5.254222 5.591242 26 C 3.351399 2.539831 1.532857 2.558410 3.016157 27 C 3.802232 3.607846 2.544373 3.646851 3.699549 28 C 4.461970 4.750369 3.816382 4.790269 4.675790 29 C 4.753486 5.124405 4.369605 5.153019 5.101683 30 C 4.393354 4.435906 3.865031 4.448152 4.626997 31 C 3.691761 3.148635 2.576519 3.151874 3.610148 32 H 3.140971 4.483215 5.301221 6.718782 7.784467 33 H 1.078600 2.873516 3.615362 4.884751 5.942764 34 H 4.503116 2.710802 1.945617 2.480349 3.092956 35 H 4.906546 2.728203 2.171482 1.090626 2.151926 36 H 8.156070 5.757675 5.896603 4.962600 5.697563 37 H 8.811764 6.693766 6.904690 6.349161 7.059254 38 H 10.318733 8.483814 8.637314 8.304104 8.871465 39 H 8.795062 7.363259 6.978101 7.087433 7.241237 40 H 6.965192 5.193584 4.654025 4.628445 4.834103 41 H 4.106589 3.844834 2.737627 3.888668 3.871187 42 H 5.584085 6.171473 5.451511 6.201352 6.060409 43 H 5.023388 5.117725 4.713061 5.120746 5.327361 44 H 2.727826 1.089020 2.194355 2.802806 4.222942 45 H 3.308332 1.088383 2.179424 2.741998 4.204215 46 H 6.186578 4.281384 2.837135 2.184462 1.090898 47 H 6.880449 4.720601 3.532885 2.171563 1.091705 48 H 5.922126 4.257740 2.851831 2.182160 1.091044 16 17 18 19 20 16 C 0.000000 17 C 2.442413 0.000000 18 C 2.237627 1.371201 0.000000 19 C 7.756592 6.620809 5.710002 0.000000 20 C 3.607389 2.539294 1.473392 4.236677 0.000000 21 C 4.740552 3.027333 2.508294 3.720087 1.405197 22 C 5.996842 4.408311 3.781472 2.454075 2.428869 23 C 6.344766 5.217463 4.281741 1.428268 2.808409 24 C 5.555900 4.956940 3.773868 2.453715 2.429195 25 C 4.170090 3.776775 2.495048 3.721159 1.404255 26 C 3.892551 6.283511 5.801345 10.357694 6.816042 27 C 4.896607 7.268512 6.588043 10.571887 7.407474 28 C 6.148647 8.559667 7.936650 11.899102 8.781585 29 C 6.612707 9.035971 8.599321 12.965565 9.595989 30 C 5.911396 8.271987 8.020168 12.802404 9.156034 31 C 4.572721 6.912480 6.672851 11.569901 7.834379 32 H 6.864285 8.031051 7.224006 9.268871 7.389935 33 H 5.759947 7.657492 7.304214 11.490807 8.209753 34 H 2.437378 4.201841 3.196301 7.150373 3.816387 35 H 2.116685 4.264426 4.338599 9.823760 5.713904 36 H 3.498159 1.078013 2.214498 6.619468 2.944830 37 H 4.853601 2.734249 2.735273 4.580797 2.164131 38 H 6.882716 5.064380 4.651247 2.677874 3.408883 39 H 6.191852 5.895268 4.640173 2.677752 3.409294 40 H 3.791908 4.055043 2.698482 4.590036 2.153250 41 H 4.911655 7.162103 6.305497 9.801805 6.937209 42 H 7.674422 10.100544 9.671973 13.976315 10.661358 43 H 6.558970 8.838451 8.726765 13.703257 9.938227 44 H 3.377200 5.133677 5.040098 9.981756 6.188449 45 H 2.580179 3.956579 3.605007 8.243839 4.573353 46 H 2.786704 4.828918 4.217115 8.600292 5.110751 47 H 2.699296 4.504968 4.408968 9.446081 5.592534 48 H 3.448956 5.729436 5.423646 10.264945 6.546312 21 22 23 24 25 21 C 0.000000 22 C 1.385699 0.000000 23 C 2.414542 1.404178 0.000000 24 C 2.790246 2.427618 1.402607 0.000000 25 C 2.415314 2.790400 2.414675 1.387347 0.000000 26 C 8.109881 9.152915 9.097118 7.969439 6.752393 27 C 8.758017 9.666404 9.410795 8.171294 7.082104 28 C 10.136477 11.044299 10.762450 9.499989 8.436077 29 C 10.918207 11.925257 11.766641 10.555539 9.410216 30 C 10.415622 11.523762 11.527692 10.409249 9.173002 31 C 9.067989 10.200332 10.266795 9.201137 7.932381 32 H 8.199896 8.694790 8.446121 7.657542 7.097628 33 H 9.263867 10.250791 10.306604 9.373305 8.287472 34 H 5.163233 6.059002 5.897871 4.764203 3.564965 35 H 6.825611 8.096421 8.424026 7.559069 6.180533 36 H 2.924360 4.251341 5.287885 5.306003 4.309044 37 H 1.082562 2.128758 3.388324 3.872645 3.403110 38 H 2.144526 1.082618 2.159443 3.409061 3.873006 39 H 3.873025 3.409377 2.158013 1.082780 2.146239 40 H 3.396668 3.871896 3.393288 2.138859 1.081505 41 H 8.302290 9.096223 8.711402 7.422551 6.435191 42 H 11.990780 12.986219 12.797624 11.565602 10.443004 43 H 11.154113 12.314575 12.399636 11.324867 10.055501 44 H 7.184872 8.352944 8.656802 7.854663 6.601314 45 H 5.548590 6.652432 6.934345 6.185100 4.981195 46 H 6.459451 7.447492 7.336200 6.186799 4.960169 47 H 6.776194 7.933897 8.104227 7.152041 5.844265 48 H 7.848870 8.952531 8.959787 7.850552 6.569439 26 27 28 29 30 26 C 0.000000 27 C 1.398801 0.000000 28 C 2.409229 1.384161 0.000000 29 C 2.836828 2.433134 1.384171 0.000000 30 C 2.450407 2.787744 2.376725 1.392181 0.000000 31 C 1.396029 2.376508 2.712556 2.395135 1.384546 32 H 5.705767 5.723186 6.533622 7.271909 7.258237 33 H 3.188272 3.737658 4.151478 4.137326 3.634719 34 H 3.209336 3.612029 4.993240 5.888846 5.653155 35 H 2.795336 4.078919 5.038960 5.108685 4.152601 36 H 7.332079 8.340587 9.626993 10.072643 9.263406 37 H 8.428145 9.216855 10.584322 11.255707 10.629807 38 H 10.137733 10.696376 12.077601 12.931066 12.484374 39 H 8.176968 8.194131 9.467494 10.612992 10.608407 40 H 5.916113 6.130681 7.461980 8.483033 8.336254 41 H 2.150664 1.080279 2.142611 3.403256 3.867827 42 H 3.918829 3.408461 2.149396 1.082173 2.163871 43 H 3.415702 3.869681 3.372868 2.162105 1.082439 44 H 2.782606 4.036399 4.984148 5.060471 4.125963 45 H 3.477864 4.497899 5.726472 6.170765 5.474101 46 H 3.353526 3.696540 4.753258 5.441450 5.213267 47 H 4.020807 4.761488 5.658958 5.963241 5.388870 48 H 2.682076 3.236657 3.955367 4.239072 3.823453 31 32 33 34 35 31 C 0.000000 32 H 6.520773 0.000000 33 H 3.118975 4.167605 0.000000 34 H 4.456761 5.206142 5.054823 0.000000 35 H 2.878606 7.161311 4.767432 3.482246 0.000000 36 H 7.905077 8.812544 8.563955 5.242163 5.201937 37 H 9.257643 8.643991 9.451226 5.700968 6.847907 38 H 11.144023 9.460943 11.106371 7.085858 8.964886 39 H 9.478224 7.714861 9.637499 5.037265 8.090471 40 H 7.154602 6.696980 7.668731 2.757588 5.638038 41 H 3.365664 5.416561 4.304857 3.168739 4.555339 42 H 3.387500 8.048985 4.904419 6.939220 6.114911 43 H 2.136570 8.028223 4.122290 6.576489 4.623601 44 H 2.874191 5.156776 2.699520 3.677458 2.531974 45 H 4.146052 4.608518 3.800566 2.592754 3.017991 46 H 4.248438 7.636123 6.327115 2.694138 3.065924 47 H 4.414893 8.729779 6.838514 3.902182 2.495224 48 H 3.041592 8.020457 5.755422 3.765333 2.478005 36 37 38 39 40 36 H 0.000000 37 H 2.284517 0.000000 38 H 4.700548 2.448853 0.000000 39 H 6.321498 4.955405 4.304859 0.000000 40 H 4.789533 4.301144 4.954506 2.464782 0.000000 41 H 8.235780 8.869354 10.146629 7.345117 5.440346 42 H 11.133741 12.335119 13.997885 11.580978 9.495813 43 H 9.781247 11.287368 13.245530 11.575098 9.259216 44 H 6.010111 7.213020 9.171145 8.356342 6.135126 45 H 4.849543 5.670678 7.481475 6.735740 4.635662 46 H 5.840735 6.890792 8.464797 6.415259 4.100914 47 H 5.397499 6.952963 8.851245 7.576371 5.211956 48 H 6.724664 8.127796 9.935541 8.115757 5.744420 41 42 43 44 45 41 H 0.000000 42 H 4.287001 0.000000 43 H 4.949893 2.519165 0.000000 44 H 4.513008 6.061498 4.606388 0.000000 45 H 4.566334 7.229152 6.131845 1.765022 0.000000 46 H 3.564313 6.388211 6.035031 4.794300 4.462227 47 H 4.951994 6.872015 5.952641 4.882961 4.841027 48 H 3.622086 5.131169 4.502193 4.411514 4.755917 46 47 48 46 H 0.000000 47 H 1.770494 0.000000 48 H 1.772696 1.766848 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): 0.2257382 0.0705364 0.0648331 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 3100.6654091292 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.01D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.28D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-74642.chk" B after Tr= -0.001660 -0.001742 0.002372 Rot= 1.000000 0.000073 -0.000039 0.000028 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= 41114412. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1647. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2433 623. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1647. Iteration 1 A^-1*A deviation from orthogonality is 1.95D-15 for 2636 2504. Error on total polarization charges = 0.02176 SCF Done: E(RB3LYP) = -1795.82639116 A.U. after 10 cycles NFock= 10 Conv=0.98D-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 0.000038011 -0.000000032 -0.000013194 2 9 0.000022607 -0.000013471 0.000002166 3 9 0.000089430 -0.000030287 -0.000068166 4 8 0.000057014 0.000026760 -0.000043148 5 7 -0.000044087 0.000023398 -0.000028927 6 7 -0.000000635 0.000017161 0.000008330 7 7 0.000052633 -0.000039166 0.000070853 8 7 -0.000023961 0.000011586 -0.000034543 9 7 -0.000074978 0.000064631 -0.000079875 10 6 0.000051108 0.000071511 -0.000050559 11 6 -0.000104686 -0.000126772 0.000037464 12 6 0.000019759 -0.000029298 -0.000022848 13 6 -0.000154182 -0.000010723 -0.000001835 14 6 0.000193504 0.000061963 0.000006147 15 6 -0.000072297 -0.000007178 0.000014375 16 6 -0.000067446 -0.000031640 0.000023801 17 6 0.000006669 0.000007950 0.000004011 18 6 0.000017217 -0.000028625 0.000050970 19 6 0.000102082 -0.000106533 0.000114027 20 6 0.000029362 0.000003653 -0.000026129 21 6 0.000018064 -0.000025758 -0.000035835 22 6 0.000004343 0.000016942 -0.000073733 23 6 0.000002629 0.000014239 -0.000010133 24 6 -0.000065756 0.000026849 0.000025059 25 6 -0.000038217 0.000021253 0.000020020 26 6 0.000042221 -0.000042908 0.000000710 27 6 0.000064824 -0.000048175 -0.000011441 28 6 -0.000215022 0.000081177 0.000097195 29 6 0.000123231 -0.000038090 -0.000068023 30 6 -0.000023889 -0.000004108 0.000059903 31 6 -0.000071996 0.000062612 -0.000042686 32 1 0.000011801 -0.000000068 0.000006492 33 1 0.000029299 0.000033895 -0.000024688 34 1 -0.000024320 -0.000012970 0.000025654 35 1 -0.000007075 0.000056281 -0.000013824 36 1 -0.000008340 -0.000000011 -0.000005180 37 1 -0.000006532 0.000004571 0.000015085 38 1 0.000012052 -0.000008673 0.000012494 39 1 0.000010101 -0.000003492 0.000004031 40 1 0.000005933 -0.000010939 0.000000961 41 1 -0.000013101 0.000016749 0.000009801 42 1 -0.000006142 -0.000002026 0.000016848 43 1 -0.000014611 0.000002975 0.000005546 44 1 -0.000017669 0.000029584 0.000001722 45 1 0.000019947 -0.000016589 0.000023897 46 1 0.000020705 0.000008383 0.000008132 47 1 0.000002614 -0.000015040 -0.000002550 48 1 0.000007781 -0.000011550 -0.000008376 ------------------------------------------------------------------- Cartesian Forces: Max 0.000215022 RMS 0.000049216 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000126672 RMS 0.000023945 Search for a local minimum. Step number 14 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 DE= -6.92D-07 DEPred=-6.19D-07 R= 1.12D+00 Trust test= 1.12D+00 RLast= 1.57D-02 DXMaxT set to 4.23D-01 ITU= 0 1 1 1 1 1 0 1 0 1 0 -1 1 0 Eigenvalues --- 0.00106 0.00226 0.00235 0.00385 0.00687 Eigenvalues --- 0.00825 0.00990 0.01286 0.01539 0.01584 Eigenvalues --- 0.01761 0.01832 0.01975 0.02039 0.02056 Eigenvalues --- 0.02113 0.02121 0.02146 0.02158 0.02159 Eigenvalues --- 0.02165 0.02180 0.02189 0.02195 0.02204 Eigenvalues --- 0.02228 0.02237 0.02258 0.02272 0.02285 Eigenvalues --- 0.02333 0.02426 0.02476 0.02510 0.02734 Eigenvalues --- 0.03557 0.04333 0.04473 0.04815 0.05058 Eigenvalues --- 0.05393 0.05475 0.05627 0.05801 0.05988 Eigenvalues --- 0.06854 0.08045 0.08597 0.09717 0.12852 Eigenvalues --- 0.15689 0.15938 0.15972 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16003 0.16006 Eigenvalues --- 0.16033 0.16125 0.16376 0.16690 0.18097 Eigenvalues --- 0.18176 0.19529 0.21313 0.22038 0.22182 Eigenvalues --- 0.22394 0.22935 0.23251 0.23510 0.23722 Eigenvalues --- 0.24186 0.24492 0.24685 0.24966 0.25006 Eigenvalues --- 0.25059 0.25090 0.25544 0.25664 0.26187 Eigenvalues --- 0.26927 0.27144 0.28365 0.28872 0.29496 Eigenvalues --- 0.30077 0.32174 0.34186 0.34592 0.34715 Eigenvalues --- 0.34787 0.34875 0.35035 0.35229 0.35530 Eigenvalues --- 0.35636 0.35647 0.35673 0.35696 0.35779 Eigenvalues --- 0.35835 0.35985 0.36143 0.36243 0.37099 Eigenvalues --- 0.37579 0.37631 0.41304 0.41473 0.42171 Eigenvalues --- 0.42469 0.42861 0.43790 0.45191 0.46064 Eigenvalues --- 0.46334 0.46408 0.46707 0.46934 0.47169 Eigenvalues --- 0.48107 0.48513 0.48645 0.49301 0.50810 Eigenvalues --- 0.51403 0.52893 0.54057 0.55009 0.59322 Eigenvalues --- 0.64057 0.68232 1.33147 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-7.31629494D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.52014 -0.36655 -0.28601 0.02221 0.04629 RFO-DIIS coefs: 0.03046 0.03940 0.02485 -0.00865 -0.02215 Iteration 1 RMS(Cart)= 0.00336897 RMS(Int)= 0.00000309 Iteration 2 RMS(Cart)= 0.00000512 RMS(Int)= 0.00000009 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30555 -0.00004 0.00024 -0.00018 0.00006 3.30561 R2 3.25858 0.00000 -0.00004 0.00000 -0.00004 3.25853 R3 2.58404 -0.00002 -0.00003 -0.00004 -0.00008 2.58396 R4 2.57243 0.00012 -0.00002 0.00024 0.00022 2.57265 R5 2.67852 0.00002 -0.00000 0.00013 0.00013 2.67865 R6 1.84465 0.00003 0.00003 0.00005 0.00008 1.84473 R7 2.57097 0.00005 0.00003 0.00004 0.00008 2.57104 R8 2.54878 -0.00007 -0.00003 -0.00010 -0.00013 2.54865 R9 2.75267 -0.00002 -0.00001 0.00003 0.00002 2.75270 R10 2.49750 0.00003 -0.00004 0.00006 0.00001 2.49751 R11 2.57403 -0.00008 0.00002 -0.00011 -0.00008 2.57395 R12 2.50240 0.00007 -0.00001 0.00011 0.00010 2.50249 R13 2.46250 -0.00002 -0.00016 0.00005 -0.00011 2.46239 R14 2.61629 0.00002 0.00006 0.00003 0.00009 2.61638 R15 2.18622 -0.00013 -0.00003 -0.00003 -0.00006 2.18616 R16 2.04006 0.00001 0.00000 0.00001 0.00002 2.04007 R17 2.03826 0.00001 0.00001 -0.00000 0.00001 2.03827 R18 2.95211 -0.00001 -0.00001 -0.00001 -0.00002 2.95210 R19 2.05795 0.00003 0.00005 0.00002 0.00006 2.05801 R20 2.05675 0.00003 0.00002 0.00001 0.00003 2.05677 R21 2.97785 -0.00012 -0.00013 -0.00024 -0.00038 2.97747 R22 2.89668 -0.00000 -0.00010 0.00005 -0.00004 2.89664 R23 2.91460 0.00002 -0.00000 0.00007 0.00007 2.91467 R24 2.85488 0.00001 0.00000 0.00002 0.00003 2.85491 R25 2.06098 0.00004 0.00006 0.00003 0.00009 2.06107 R26 2.06150 0.00001 0.00001 0.00004 0.00004 2.06154 R27 2.06302 0.00000 0.00003 -0.00003 0.00000 2.06303 R28 2.06177 0.00000 0.00000 0.00000 0.00000 2.06178 R29 2.59119 0.00000 0.00000 0.00000 0.00000 2.59120 R30 2.03715 -0.00000 -0.00001 0.00000 -0.00001 2.03714 R31 2.78431 -0.00002 -0.00002 -0.00002 -0.00004 2.78427 R32 2.69904 0.00006 0.00006 0.00003 0.00008 2.69912 R33 2.65544 -0.00003 -0.00002 0.00001 -0.00001 2.65543 R34 2.65366 -0.00005 -0.00005 -0.00001 -0.00006 2.65360 R35 2.61859 -0.00001 0.00001 -0.00002 -0.00002 2.61857 R36 2.04575 0.00001 0.00002 0.00000 0.00002 2.04577 R37 2.65351 -0.00004 -0.00007 0.00001 -0.00006 2.65346 R38 2.04585 0.00001 -0.00000 0.00002 0.00002 2.04587 R39 2.65054 -0.00003 -0.00005 -0.00001 -0.00005 2.65049 R40 2.62171 -0.00000 0.00001 -0.00001 -0.00000 2.62170 R41 2.04616 0.00001 -0.00001 0.00002 0.00001 2.04617 R42 2.04375 -0.00000 -0.00001 -0.00002 -0.00002 2.04373 R43 2.64335 -0.00000 0.00003 -0.00002 0.00002 2.64337 R44 2.63811 0.00005 -0.00001 0.00009 0.00008 2.63819 R45 2.61569 -0.00001 -0.00004 -0.00001 -0.00005 2.61564 R46 2.04143 -0.00001 -0.00000 -0.00002 -0.00003 2.04140 R47 2.61570 -0.00006 0.00001 -0.00010 -0.00009 2.61562 R48 2.63084 0.00006 -0.00000 0.00009 0.00009 2.63093 R49 2.04501 -0.00002 -0.00001 -0.00002 -0.00004 2.04498 R50 2.61641 -0.00003 0.00004 -0.00006 -0.00002 2.61639 R51 2.04551 0.00001 0.00001 0.00001 0.00002 2.04553 A1 1.55955 0.00001 -0.00006 0.00002 -0.00004 1.55951 A2 1.87297 -0.00003 -0.00012 -0.00006 -0.00019 1.87278 A3 1.90614 -0.00003 0.00000 -0.00002 -0.00001 1.90612 A4 2.11743 0.00003 -0.00022 0.00008 -0.00014 2.11729 A5 2.25958 0.00000 0.00022 -0.00007 0.00016 2.25973 A6 1.79532 0.00003 -0.00003 0.00003 0.00001 1.79532 A7 1.79314 0.00004 -0.00004 0.00004 0.00001 1.79315 A8 1.96689 0.00002 0.00011 -0.00003 0.00008 1.96697 A9 2.00216 -0.00004 0.00004 -0.00005 -0.00001 2.00215 A10 2.12605 0.00002 0.00005 -0.00002 0.00003 2.12608 A11 2.15495 0.00002 -0.00009 0.00008 -0.00001 2.15494 A12 1.92801 -0.00000 0.00002 -0.00001 0.00001 1.92802 A13 2.14995 0.00005 0.00002 0.00023 0.00025 2.15020 A14 2.20516 -0.00005 -0.00005 -0.00022 -0.00026 2.20490 A15 1.98785 -0.00000 -0.00008 -0.00002 -0.00010 1.98775 A16 1.89033 -0.00000 0.00010 0.00003 0.00013 1.89046 A17 1.85617 -0.00001 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3.09028 0.00003 -0.00006 0.00003 -0.00003 3.09025 D43 -1.04559 -0.00000 0.00001 -0.00005 -0.00004 -1.04563 D44 1.00868 0.00001 -0.00009 -0.00004 -0.00012 1.00855 D45 0.97109 0.00001 -0.00014 -0.00003 -0.00016 0.97093 D46 3.11840 -0.00002 -0.00008 -0.00010 -0.00017 3.11823 D47 -1.11052 -0.00001 -0.00017 -0.00009 -0.00026 -1.11077 D48 -0.01697 0.00001 -0.00020 0.00023 0.00003 -0.01694 D49 3.13450 0.00000 -0.00011 0.00014 0.00003 3.13453 D50 2.06433 -0.00000 -0.00014 0.00006 -0.00008 2.06425 D51 -1.06739 -0.00000 -0.00005 -0.00003 -0.00008 -1.06747 D52 -2.11448 -0.00001 -0.00017 0.00007 -0.00009 -2.11457 D53 1.03698 -0.00001 -0.00008 -0.00001 -0.00009 1.03689 D54 1.03463 0.00001 -0.00033 -0.00018 -0.00051 1.03412 D55 3.12701 0.00001 -0.00030 -0.00025 -0.00055 3.12646 D56 -1.07323 0.00003 -0.00025 -0.00010 -0.00035 -1.07358 D57 -1.12430 -0.00002 -0.00047 -0.00030 -0.00077 -1.12506 D58 0.96808 -0.00002 -0.00044 -0.00038 -0.00081 0.96727 D59 3.05102 -0.00001 -0.00038 -0.00022 -0.00061 3.05042 D60 3.10855 -0.00001 -0.00046 -0.00019 -0.00065 3.10790 D61 -1.08226 -0.00001 -0.00043 -0.00027 -0.00070 -1.08296 D62 1.00069 0.00001 -0.00038 -0.00012 -0.00049 1.00019 D63 2.32248 -0.00001 0.00227 -0.00037 0.00190 2.32437 D64 -0.84565 -0.00001 0.00230 -0.00068 0.00162 -0.84403 D65 -1.78681 0.00001 0.00239 -0.00026 0.00213 -1.78468 D66 1.32826 0.00001 0.00242 -0.00057 0.00185 1.33011 D67 0.26994 0.00001 0.00246 -0.00033 0.00213 0.27207 D68 -2.89818 0.00001 0.00249 -0.00064 0.00185 -2.89633 D69 -0.00963 -0.00000 -0.00006 -0.00001 -0.00007 -0.00970 D70 -3.13615 -0.00001 -0.00045 0.00005 -0.00040 -3.13655 D71 3.11529 -0.00000 0.00037 -0.00017 0.00020 3.11549 D72 -0.01123 -0.00000 -0.00001 -0.00011 -0.00013 -0.01136 D73 2.93657 0.00001 0.00204 0.00025 0.00229 2.93885 D74 -0.20839 0.00001 0.00216 0.00019 0.00235 -0.20604 D75 -0.22089 0.00001 0.00244 0.00019 0.00263 -0.21827 D76 2.91733 0.00001 0.00257 0.00013 0.00270 2.92003 D77 3.13137 0.00000 0.00025 0.00005 0.00030 3.13167 D78 -0.02190 -0.00000 0.00025 0.00003 0.00028 -0.02162 D79 -0.00691 0.00000 0.00012 0.00011 0.00023 -0.00668 D80 3.12301 -0.00000 0.00013 0.00009 0.00021 3.12322 D81 -3.13294 -0.00000 -0.00020 -0.00008 -0.00028 -3.13322 D82 0.00144 -0.00000 -0.00015 -0.00012 -0.00027 0.00117 D83 0.00537 -0.00000 -0.00008 -0.00013 -0.00021 0.00516 D84 3.13975 -0.00000 -0.00002 -0.00018 -0.00021 3.13954 D85 0.00408 -0.00000 -0.00010 -0.00002 -0.00011 0.00397 D86 3.13905 -0.00000 -0.00005 0.00001 -0.00004 3.13900 D87 -3.12603 0.00000 -0.00010 0.00000 -0.00009 -3.12612 D88 0.00894 0.00000 -0.00005 0.00003 -0.00003 0.00891 D89 3.14018 0.00000 0.00004 -0.00001 0.00003 3.14021 D90 0.00040 0.00000 0.00002 -0.00005 -0.00003 0.00037 D91 0.00520 0.00000 -0.00000 -0.00003 -0.00003 0.00517 D92 -3.13458 0.00000 -0.00002 -0.00007 -0.00010 -3.13468 D93 3.14150 -0.00000 -0.00000 -0.00001 -0.00002 3.14148 D94 0.00222 -0.00000 -0.00004 -0.00002 -0.00006 0.00216 D95 -0.00190 -0.00000 0.00002 0.00003 0.00005 -0.00186 D96 -3.14118 -0.00000 -0.00002 0.00002 0.00000 -3.14118 D97 -0.00104 0.00000 0.00001 0.00007 0.00008 -0.00096 D98 -3.13541 0.00000 -0.00005 0.00011 0.00007 -3.13534 D99 3.13823 0.00000 0.00005 0.00007 0.00012 3.13835 D100 0.00386 0.00000 -0.00001 0.00012 0.00011 0.00397 D101 -3.13307 -0.00000 0.00011 -0.00016 -0.00005 -3.13312 D102 0.01114 -0.00001 0.00005 -0.00020 -0.00015 0.01099 D103 -0.00071 -0.00000 0.00003 -0.00008 -0.00005 -0.00076 D104 -3.13969 -0.00000 -0.00003 -0.00012 -0.00015 -3.13984 D105 -0.00653 -0.00000 -0.00014 0.00010 -0.00003 -0.00656 D106 3.13440 0.00000 -0.00014 0.00019 0.00005 3.13445 D107 -3.13861 -0.00000 -0.00005 0.00002 -0.00003 -3.13864 D108 0.00232 0.00000 -0.00005 0.00010 0.00005 0.00238 D109 3.14066 0.00000 -0.00001 0.00004 0.00002 3.14069 D110 -0.00114 0.00000 0.00003 -0.00001 0.00002 -0.00112 D111 -0.00355 0.00000 0.00005 0.00008 0.00013 -0.00343 D112 3.13782 0.00001 0.00009 0.00003 0.00012 3.13795 D113 -3.14036 -0.00000 -0.00003 0.00003 0.00000 -3.14036 D114 0.00101 0.00000 0.00003 -0.00002 0.00001 0.00102 D115 0.00144 -0.00000 -0.00007 0.00008 0.00000 0.00145 D116 -3.14036 0.00000 -0.00002 0.00003 0.00001 -3.14035 D117 0.00012 0.00000 0.00005 -0.00005 -0.00000 0.00012 D118 -3.14107 0.00000 0.00006 -0.00000 0.00006 -3.14101 D119 -3.14125 -0.00000 -0.00000 -0.00001 -0.00001 -3.14126 D120 0.00074 0.00000 0.00000 0.00005 0.00005 0.00079 D121 3.13889 0.00000 0.00001 0.00005 0.00006 3.13894 D122 -0.00206 -0.00000 0.00001 -0.00004 -0.00003 -0.00208 D123 -0.00310 -0.00000 0.00000 -0.00000 0.00000 -0.00310 D124 3.13914 -0.00000 0.00000 -0.00009 -0.00008 3.13906 Item Value Threshold Converged? Maximum Force 0.000127 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.018684 0.001800 NO RMS Displacement 0.003369 0.001200 NO Predicted change in Energy=-3.606297D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.935728 8.075905 6.764158 2 9 0 -1.991262 10.803261 2.726718 3 9 0 2.428144 9.273754 -0.053895 4 8 0 1.111599 8.451266 4.493613 5 7 0 1.109762 11.299890 5.052211 6 7 0 2.129225 11.110474 5.933053 7 7 0 2.619777 12.801260 4.516076 8 7 0 -0.481915 7.375597 6.521929 9 7 0 3.724397 4.031264 11.957663 10 6 0 3.006649 12.029600 5.569696 11 6 0 1.424363 12.314041 4.220655 12 6 0 -0.094028 10.481067 5.100070 13 6 0 -0.037903 9.219349 4.180653 14 6 0 -1.342537 8.365594 4.407759 15 6 0 -1.404383 7.132989 3.482671 16 6 0 -1.452857 7.925001 5.848621 17 6 0 -2.152922 7.344670 8.115404 18 6 0 -0.849916 7.041874 7.814263 19 6 0 2.954180 4.540858 11.260944 20 6 0 0.129356 6.404691 8.711950 21 6 0 -0.122664 6.271983 10.087972 22 6 0 0.796669 5.661419 10.925930 23 6 0 2.002570 5.169495 10.401101 24 6 0 2.269248 5.299925 9.030298 25 6 0 1.340596 5.911457 8.200621 26 6 0 0.089119 9.637317 2.711385 27 6 0 1.211387 9.263881 1.964571 28 6 0 1.321437 9.654812 0.641357 29 6 0 0.359795 10.412854 -0.003948 30 6 0 -0.763218 10.793039 0.725842 31 6 0 -0.872386 10.403491 2.049951 32 1 0 3.948869 12.151175 6.082424 33 1 0 0.766936 12.663421 3.440198 34 1 0 0.928208 7.981600 5.329514 35 1 0 -2.198400 9.004860 4.187747 36 1 0 -2.695814 7.172443 9.030667 37 1 0 -1.039520 6.657131 10.515764 38 1 0 0.589634 5.568564 11.984513 39 1 0 3.197804 4.921577 8.621568 40 1 0 1.549161 6.003983 7.143470 41 1 0 1.987787 8.669098 2.423271 42 1 0 0.482700 10.697309 -1.040789 43 1 0 -1.550503 11.385651 0.277862 44 1 0 -0.944713 11.107415 4.835381 45 1 0 -0.209668 10.167011 6.135737 46 1 0 -0.545623 6.480144 3.645252 47 1 0 -2.313764 6.563278 3.683365 48 1 0 -1.419009 7.436271 2.434726 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.963004 0.000000 3 F 8.757386 5.440804 0.000000 4 O 4.655870 4.275693 4.805165 0.000000 5 N 5.448929 3.907802 5.649397 2.902877 0.000000 6 N 5.962641 5.230046 6.269485 3.190444 1.360538 7 N 7.631938 5.334369 5.776215 4.604080 2.195837 8 N 2.563260 5.332039 7.437265 2.794712 4.482587 9 N 9.364234 12.796056 13.169719 9.059534 10.361202 10 C 7.236731 5.879248 6.289208 4.189706 2.097247 11 C 6.591023 4.022537 5.340665 3.885017 1.348689 12 C 4.077897 3.055505 5.863643 2.437502 1.456665 13 C 4.047141 2.904878 4.900586 1.417481 2.530890 14 C 2.859158 3.031331 5.911781 2.457132 3.878039 15 C 3.741960 3.792992 5.637236 3.014967 5.113457 16 C 1.749253 4.280250 7.191731 2.947785 4.311747 17 C 1.724342 6.405149 9.562687 4.999903 5.972606 18 C 2.553929 6.429139 8.811066 4.106172 5.440586 19 C 8.210278 11.683669 12.276099 8.030141 9.361344 20 C 3.997698 7.724470 9.505576 4.790369 6.190141 21 C 4.713301 8.843767 10.880015 6.129399 7.222023 22 C 6.089407 10.071653 11.673356 7.018342 8.148064 23 C 6.786852 10.324058 11.239796 6.816323 8.184710 24 C 6.319274 9.390090 9.916610 5.643812 7.291719 25 C 5.003520 8.061926 8.979133 4.499442 6.245077 26 C 5.292699 2.384879 3.640054 2.372450 3.047183 27 C 6.453362 3.634215 2.356862 2.658262 3.699890 28 C 7.622669 4.079417 1.361389 4.041341 4.712401 29 C 7.882199 3.624421 2.361802 4.963980 5.187874 30 C 6.968778 2.347701 3.619531 4.816113 4.741564 31 C 5.647900 1.367375 4.073815 3.703898 3.707561 32 H 8.029337 6.954337 6.945975 4.925824 3.137922 33 H 6.767845 3.402486 5.143747 4.355540 2.139003 34 H 4.122754 4.822824 5.735901 0.976191 3.334803 35 H 2.836283 2.326319 6.282415 3.369884 4.118058 36 H 2.451707 7.308831 10.639536 6.059426 6.880868 37 H 4.436561 8.874990 11.427559 6.641727 7.484987 38 H 6.779901 10.943942 12.729173 8.043383 9.009742 39 H 7.142826 9.811722 9.736400 5.818158 7.601520 40 H 4.954893 7.421278 7.953998 3.633510 5.710785 41 H 6.590612 4.525436 2.587639 2.258644 3.821430 42 H 8.914852 4.508416 2.604846 6.005816 6.154751 43 H 7.412509 2.555453 4.516614 5.785323 5.466149 44 H 4.107842 2.373654 6.216389 3.376441 2.074833 45 H 3.492712 3.898757 6.787305 2.717737 2.048985 46 H 4.241065 4.650045 5.507380 2.711351 5.286756 47 H 3.488003 4.358514 6.618118 3.994261 6.002480 48 H 4.631797 3.427734 4.936615 3.416608 5.307868 6 7 8 9 10 6 N 0.000000 7 N 2.259917 0.000000 8 N 4.595012 6.563670 0.000000 9 N 9.431634 11.554663 7.643613 0.000000 10 C 1.321625 1.362074 5.893773 10.261318 0.000000 11 C 2.208554 1.324263 5.772174 11.565286 2.098678 12 C 2.456189 3.617884 3.437453 10.159080 3.497527 13 C 3.368041 4.472792 3.012996 10.077351 4.369925 14 C 4.681241 5.948681 2.488067 10.072799 5.804348 15 C 5.857571 7.027879 3.185419 10.380297 6.913007 16 C 4.794338 6.491528 1.303041 8.904243 6.067349 17 C 6.105794 8.093714 2.309196 7.764309 7.419594 18 C 5.382169 7.489148 1.384530 6.867013 6.692427 19 C 8.498637 10.669551 6.503903 1.156865 9.406078 20 C 5.819461 8.045101 2.472347 5.393712 7.056356 21 C 6.763531 9.011019 3.750158 4.828711 7.959747 22 C 7.509775 9.766641 4.895754 3.506204 8.609702 23 C 7.434697 9.657034 5.107595 2.585177 8.450543 24 C 6.585971 8.761913 4.262538 3.506625 7.603161 25 C 5.726568 7.917169 2.878065 4.830424 6.865069 26 C 4.087953 4.435276 4.467852 11.407748 4.733385 27 C 4.472268 4.583318 5.215592 11.556703 4.885601 28 C 5.547388 5.157449 6.559575 12.863020 5.724342 29 C 6.234223 5.589510 7.247102 13.968728 6.378496 30 C 5.965068 5.462920 6.734439 13.856915 6.261303 31 C 4.958626 4.901660 5.414720 12.645095 5.484500 32 H 2.101542 2.154656 6.529254 10.025057 1.079560 33 H 3.237561 2.146983 6.246422 12.482304 3.154807 34 H 3.405371 5.172254 1.943590 8.207081 4.556743 35 H 5.119379 6.142906 3.324037 10.963018 6.176679 36 H 6.955882 8.962178 3.352072 7.723562 8.251568 37 H 7.132632 9.334722 4.096075 5.627536 8.348562 38 H 8.348849 10.592966 5.852642 3.491525 9.420022 39 H 6.831721 8.903852 4.896022 3.492776 7.737858 40 H 5.279946 7.365623 2.528420 5.639124 6.396021 41 H 4.277720 4.674827 4.956972 10.743833 4.714981 42 H 7.177480 6.314464 8.316186 14.963439 7.200266 43 H 6.752578 6.112091 7.497386 14.775971 7.013260 44 H 3.264045 3.959377 4.121297 11.072461 4.123458 45 H 2.530142 4.191459 2.831123 9.328401 3.759565 46 H 5.816253 7.122823 3.013497 9.660552 6.864297 47 H 6.743755 7.996603 3.474619 10.551515 7.857844 48 H 6.190962 7.030428 4.193692 11.346145 7.107261 11 12 13 14 15 11 C 0.000000 12 C 2.537454 0.000000 13 C 3.423002 1.562181 0.000000 14 C 4.825037 2.552116 1.575609 0.000000 15 C 5.948926 3.942415 2.589854 1.542377 0.000000 16 C 5.494756 2.990020 2.541564 1.510753 2.495466 17 C 7.256768 4.813343 4.844584 3.930094 4.697588 18 C 6.773633 4.445926 4.313222 3.687706 4.367886 19 C 10.598508 9.084824 8.998409 8.947431 9.285352 20 C 7.534533 5.450909 5.336940 4.953551 5.498012 21 C 8.563011 6.526590 6.602316 6.175444 6.783372 22 C 9.466366 7.613343 7.671645 7.373962 7.900143 23 C 9.464501 7.791627 7.697976 7.571323 7.957847 24 C 8.546598 6.919249 6.648601 6.619002 6.901584 25 C 7.539246 5.705515 5.385402 5.254311 5.593398 26 C 3.350466 2.539935 1.532833 2.558242 3.016138 27 C 3.799836 3.607909 2.544352 3.646727 3.699672 28 C 4.460210 4.750406 3.816287 4.790055 4.675762 29 C 4.753430 5.124609 4.369612 5.152900 5.101603 30 C 4.394620 4.436104 3.865010 4.447990 4.626787 31 C 3.692860 3.148823 2.576518 3.151718 3.609970 32 H 3.140994 4.483224 5.301575 6.718192 7.784486 33 H 1.078606 2.873866 3.613540 4.884401 5.941558 34 H 4.499532 2.710156 1.945579 2.480598 3.093857 35 H 4.906748 2.727619 2.171129 1.090673 2.152091 36 H 8.157702 5.758982 5.897199 4.962483 5.696456 37 H 8.814745 6.696729 6.906651 6.349676 7.058609 38 H 10.318707 8.485024 8.638419 8.304448 8.871576 39 H 8.784171 7.358331 6.975842 7.087463 7.244221 40 H 6.955232 5.188433 4.651412 4.628524 4.837306 41 H 4.102883 3.844794 2.737625 3.888621 3.871534 42 H 5.584205 6.171671 5.451499 6.201215 6.060292 43 H 5.025670 5.117938 4.713025 5.120552 5.327033 44 H 2.728802 1.089054 2.194485 2.803338 4.223408 45 H 3.308675 1.088398 2.179431 2.741241 4.203736 46 H 6.184358 4.281100 2.836842 2.184356 1.090921 47 H 6.879939 4.720525 3.532924 2.171721 1.091707 48 H 5.921735 4.257983 2.852206 2.182281 1.091046 16 17 18 19 20 16 C 0.000000 17 C 2.442372 0.000000 18 C 2.237677 1.371203 0.000000 19 C 7.756780 6.621048 5.710152 0.000000 20 C 3.607408 2.539335 1.473370 4.236847 0.000000 21 C 4.740673 3.027149 2.508262 3.720165 1.405192 22 C 5.996936 4.408229 3.781451 2.454128 2.428882 23 C 6.344909 5.217654 4.281847 1.428312 2.808536 24 C 5.555912 4.957177 3.773899 2.453792 2.429195 25 C 4.170089 3.777040 2.495087 3.721260 1.404222 26 C 3.892552 6.283820 5.801506 10.357481 6.816030 27 C 4.896594 7.268748 6.588261 10.571983 7.407623 28 C 6.148540 8.559749 7.936800 11.899328 8.781732 29 C 6.612691 9.036116 8.599496 12.965684 9.596111 30 C 5.911354 8.272131 8.020254 12.802234 9.155993 31 C 4.572718 6.912733 6.672950 11.569592 7.834291 32 H 6.862497 8.029157 7.220288 9.258693 7.384115 33 H 5.760261 7.659781 7.304003 11.485823 8.207897 34 H 2.437652 4.202408 3.196684 7.150184 3.816501 35 H 2.116703 4.264362 4.338587 9.823772 5.713820 36 H 3.498100 1.078008 2.214504 6.619804 2.944930 37 H 4.853923 2.733880 2.735340 4.580780 2.164196 38 H 6.882859 5.064205 4.651230 2.677837 3.408906 39 H 6.191804 5.895579 4.640198 2.677798 3.409277 40 H 3.791972 4.055554 2.698657 4.590033 2.153262 41 H 4.911694 7.162399 6.305808 9.802078 6.937491 42 H 7.674375 10.100622 9.672126 13.976507 10.661488 43 H 6.558886 8.838524 8.726773 13.702973 9.938095 44 H 3.378257 5.135812 5.040967 9.980426 6.188458 45 H 2.579644 3.957389 3.604698 8.242043 4.572402 46 H 2.786668 4.828362 4.217676 8.602803 5.112017 47 H 2.698848 4.503266 4.408653 9.447810 5.592910 48 H 3.448866 5.728623 5.423913 10.266952 6.547146 21 22 23 24 25 21 C 0.000000 22 C 1.385690 0.000000 23 C 2.414571 1.404148 0.000000 24 C 2.790128 2.427465 1.402579 0.000000 25 C 2.415203 2.790285 2.414711 1.387346 0.000000 26 C 8.110755 9.153531 9.096948 7.968349 6.751291 27 C 8.759041 9.667248 9.410899 8.170467 7.081226 28 C 10.137431 11.045135 10.762649 9.499354 8.435375 29 C 10.919086 11.925990 11.766757 10.554889 9.409543 30 C 10.416321 11.524260 11.527553 10.408369 9.172143 31 C 9.068695 10.200784 10.266538 9.200081 7.931355 32 H 8.196749 8.689813 8.436996 7.645307 7.086884 33 H 9.264706 10.250127 10.302422 9.366283 8.281289 34 H 5.164305 6.059737 5.897727 4.762938 3.563539 35 H 6.825683 8.096428 8.424010 7.558884 6.180355 36 H 2.924008 4.251194 5.288167 5.306426 4.309486 37 H 1.082575 2.128678 3.388292 3.872539 3.403068 38 H 2.144536 1.082628 2.159361 3.408908 3.872901 39 H 3.872912 3.409237 2.157958 1.082785 2.146224 40 H 3.396603 3.871769 3.393245 2.138771 1.081493 41 H 8.303482 9.097258 8.711671 7.421817 6.434377 42 H 11.991634 12.986960 12.797796 11.565047 10.442414 43 H 11.154667 12.314926 12.399391 11.323944 10.054619 44 H 7.186576 8.353806 8.655785 7.851995 6.598898 45 H 5.549682 6.652745 6.932712 6.181589 4.977631 46 H 6.459944 7.448513 7.338433 6.189923 4.963126 47 H 6.775305 7.933655 8.105637 7.154701 5.846778 48 H 7.849092 8.953205 8.961507 7.852947 6.571607 26 27 28 29 30 26 C 0.000000 27 C 1.398811 0.000000 28 C 2.409135 1.384136 0.000000 29 C 2.836858 2.433190 1.384125 0.000000 30 C 2.450420 2.787802 2.376654 1.392226 0.000000 31 C 1.396069 2.376575 2.712474 2.395174 1.384533 32 H 5.707982 5.725993 6.537618 7.276479 7.262319 33 H 3.185578 3.732544 4.146409 4.134363 3.634203 34 H 3.209372 3.612101 4.993304 5.888965 5.653221 35 H 2.795065 4.078756 5.038707 5.108534 4.152363 36 H 7.332447 8.340866 9.627096 10.072800 9.263572 37 H 8.429926 9.218711 10.586034 11.257348 10.631305 38 H 10.138844 10.697719 12.078914 12.932254 12.485313 39 H 8.175108 8.192501 9.466152 10.611689 10.606897 40 H 5.914069 6.128787 7.460422 8.481647 8.334753 41 H 2.150674 1.080264 2.142632 3.403298 3.867871 42 H 3.918839 3.408502 2.149394 1.082154 2.163899 43 H 3.415710 3.869746 3.372829 2.162173 1.082448 44 H 2.782329 4.035955 4.983506 5.059967 4.125541 45 H 3.477935 4.498185 5.726678 6.170937 5.474057 46 H 3.353020 3.696073 4.752663 5.440832 5.212615 47 H 4.020984 4.761743 5.659159 5.963509 5.389065 48 H 2.682460 3.237311 3.955773 4.239260 3.823380 31 32 33 34 35 31 C 0.000000 32 H 6.523783 0.000000 33 H 3.118886 4.167548 0.000000 34 H 4.456818 5.203520 5.051235 0.000000 35 H 2.878308 7.160867 4.768346 3.482294 0.000000 36 H 7.905375 8.810887 8.567078 5.242786 5.201831 37 H 9.259219 8.644249 9.455286 5.702926 6.848257 38 H 11.144934 9.457795 11.107374 7.087058 8.964978 39 H 9.476496 7.699249 9.627662 5.035119 8.090178 40 H 7.152866 6.683740 7.659910 2.754449 5.637887 41 H 3.365721 5.418497 4.298748 3.168850 4.555247 42 H 3.387515 8.054081 4.901594 6.939331 6.114758 43 H 2.136535 8.032564 4.123541 6.576531 4.623326 44 H 2.873910 5.156715 2.701377 3.677325 2.532172 45 H 4.145934 4.607947 3.801546 2.592447 3.016673 46 H 4.247871 7.635500 6.324379 2.695048 3.065968 47 H 4.415071 8.729299 6.838245 3.902797 2.495803 48 H 3.041586 8.021854 5.754340 3.766511 2.478105 36 37 38 39 40 36 H 0.000000 37 H 2.283499 0.000000 38 H 4.700192 2.448744 0.000000 39 H 6.322064 4.955304 4.304712 0.000000 40 H 4.790263 4.301190 4.954390 2.464630 0.000000 41 H 8.236127 8.871361 10.148177 7.343496 5.438337 42 H 11.133816 12.336697 13.999070 11.579811 9.494564 43 H 9.781332 11.288695 13.246297 11.573595 9.257799 44 H 6.012552 7.216700 9.172959 8.352260 6.131207 45 H 4.850668 5.673847 7.482832 6.730884 4.630314 46 H 5.839974 6.890515 8.465405 6.419198 4.105165 47 H 5.395431 6.950840 8.850324 7.580133 5.216064 48 H 6.723561 8.127376 9.935865 8.118846 5.747499 41 42 43 44 45 41 H 0.000000 42 H 4.287032 0.000000 43 H 4.949944 2.519240 0.000000 44 H 4.512563 6.060946 4.606015 0.000000 45 H 4.566723 7.229323 6.131690 1.765100 0.000000 46 H 3.564116 6.387558 6.034326 4.794508 4.461880 47 H 4.952339 6.872267 5.952756 4.883710 4.840273 48 H 3.623017 5.131284 4.501884 4.411960 4.755726 46 47 48 46 H 0.000000 47 H 1.770505 0.000000 48 H 1.772668 1.766863 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): 0.2257307 0.0705659 0.0648303 Standard basis: 6-311++G(d,p) (5D, 7F) 809 basis functions, 1283 primitive gaussians, 840 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3100.7329173026 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.01D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.27D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-74642.chk" B after Tr= -0.000294 -0.000919 0.001185 Rot= 1.000000 0.000035 -0.000020 -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= 41225547. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 221. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 3487 3411. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 221. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2219 1162. Error on total polarization charges = 0.02176 SCF Done: E(RB3LYP) = -1795.82639164 A.U. after 10 cycles NFock= 10 Conv=0.72D-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 0.000042331 -0.000006755 -0.000015645 2 9 0.000008694 -0.000001075 0.000002527 3 9 0.000043162 -0.000014692 -0.000033586 4 8 0.000019503 0.000014920 -0.000002490 5 7 -0.000027871 -0.000009783 -0.000020985 6 7 -0.000011221 0.000007957 0.000002811 7 7 0.000022868 -0.000032234 0.000056025 8 7 0.000018292 -0.000017246 -0.000011846 9 7 -0.000034070 0.000025647 -0.000039841 10 6 0.000049784 0.000057933 -0.000038968 11 6 -0.000060459 -0.000058373 0.000010150 12 6 0.000020768 0.000015219 -0.000004815 13 6 -0.000083777 -0.000018046 0.000015809 14 6 0.000115621 0.000039656 0.000000339 15 6 -0.000034130 -0.000005342 0.000004553 16 6 -0.000094500 0.000001822 0.000020933 17 6 0.000004360 0.000003913 0.000025274 18 6 0.000000975 -0.000006170 0.000009089 19 6 0.000042121 -0.000043113 0.000052696 20 6 0.000012024 -0.000001686 -0.000014393 21 6 0.000011588 -0.000011823 -0.000005846 22 6 -0.000009738 0.000011101 -0.000031205 23 6 0.000010918 0.000000018 -0.000011996 24 6 -0.000031670 0.000010493 0.000011825 25 6 -0.000016201 0.000010037 0.000006105 26 6 0.000039991 -0.000025201 -0.000010711 27 6 0.000025707 -0.000027204 0.000003993 28 6 -0.000111044 0.000045322 0.000031654 29 6 0.000065201 -0.000019954 -0.000025962 30 6 -0.000018141 -0.000001422 0.000038608 31 6 -0.000037266 0.000034169 -0.000036748 32 1 0.000006155 -0.000004794 0.000007204 33 1 0.000017885 0.000012257 -0.000014660 34 1 -0.000015090 -0.000002402 -0.000010767 35 1 -0.000003628 0.000015999 -0.000009099 36 1 -0.000006182 0.000001623 -0.000000818 37 1 -0.000000011 0.000001174 0.000005303 38 1 0.000004656 -0.000004684 0.000005980 39 1 0.000005756 -0.000003177 -0.000000773 40 1 0.000003304 -0.000003987 -0.000002674 41 1 -0.000008507 0.000008688 0.000007168 42 1 -0.000001345 -0.000001566 0.000007307 43 1 -0.000007160 0.000002100 0.000003824 44 1 -0.000007077 0.000010512 0.000008244 45 1 0.000010785 -0.000010601 0.000007584 46 1 0.000008816 0.000006135 0.000004501 47 1 0.000002801 -0.000001980 0.000000718 48 1 0.000005023 -0.000003384 -0.000006397 ------------------------------------------------------------------- Cartesian Forces: Max 0.000115621 RMS 0.000027471 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000063843 RMS 0.000013176 Search for a local minimum. Step number 15 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 DE= -4.84D-07 DEPred=-3.61D-07 R= 1.34D+00 Trust test= 1.34D+00 RLast= 1.08D-02 DXMaxT set to 4.23D-01 ITU= 0 0 1 1 1 1 1 0 1 0 1 0 -1 1 0 Eigenvalues --- 0.00110 0.00229 0.00242 0.00375 0.00677 Eigenvalues --- 0.00820 0.00967 0.01268 0.01548 0.01590 Eigenvalues --- 0.01761 0.01823 0.01942 0.02042 0.02055 Eigenvalues --- 0.02113 0.02122 0.02145 0.02158 0.02159 Eigenvalues --- 0.02160 0.02188 0.02191 0.02194 0.02203 Eigenvalues --- 0.02228 0.02237 0.02256 0.02273 0.02285 Eigenvalues --- 0.02333 0.02423 0.02476 0.02515 0.02727 Eigenvalues --- 0.03627 0.04331 0.04466 0.04887 0.05079 Eigenvalues --- 0.05390 0.05458 0.05589 0.05789 0.05990 Eigenvalues --- 0.06891 0.08069 0.08604 0.09717 0.12836 Eigenvalues --- 0.15469 0.15865 0.15942 0.15992 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16003 0.16006 Eigenvalues --- 0.16014 0.16070 0.16135 0.16671 0.17443 Eigenvalues --- 0.18166 0.19323 0.20859 0.22039 0.22081 Eigenvalues --- 0.22423 0.22928 0.22977 0.23505 0.23819 Eigenvalues --- 0.24231 0.24317 0.24688 0.24930 0.24989 Eigenvalues --- 0.25021 0.25128 0.25245 0.25583 0.25729 Eigenvalues --- 0.26933 0.27207 0.28305 0.28715 0.29439 Eigenvalues --- 0.30292 0.32159 0.34277 0.34594 0.34729 Eigenvalues --- 0.34798 0.34814 0.35075 0.35195 0.35503 Eigenvalues --- 0.35627 0.35647 0.35682 0.35706 0.35741 Eigenvalues --- 0.35785 0.35955 0.36143 0.36244 0.36976 Eigenvalues --- 0.37231 0.37698 0.41162 0.41465 0.42044 Eigenvalues --- 0.42172 0.42825 0.43860 0.45190 0.45880 Eigenvalues --- 0.46353 0.46406 0.46599 0.46741 0.47237 Eigenvalues --- 0.47847 0.48201 0.48752 0.49273 0.50499 Eigenvalues --- 0.51404 0.51797 0.53208 0.54260 0.59271 Eigenvalues --- 0.64361 0.65130 1.30941 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-3.45178943D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.47252 -0.32403 -0.21316 0.17437 -0.10969 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00187842 RMS(Int)= 0.00000141 Iteration 2 RMS(Cart)= 0.00000228 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30561 -0.00004 0.00007 -0.00016 -0.00009 3.30552 R2 3.25853 0.00001 -0.00004 0.00003 -0.00001 3.25853 R3 2.58396 -0.00001 -0.00004 -0.00001 -0.00005 2.58392 R4 2.57265 0.00006 0.00009 0.00012 0.00021 2.57287 R5 2.67865 -0.00001 0.00007 0.00001 0.00008 2.67873 R6 1.84473 -0.00001 0.00003 -0.00001 0.00003 1.84476 R7 2.57104 0.00002 0.00003 0.00001 0.00005 2.57109 R8 2.54865 -0.00003 -0.00006 -0.00005 -0.00011 2.54855 R9 2.75270 -0.00002 0.00001 -0.00003 -0.00002 2.75267 R10 2.49751 0.00003 -0.00000 0.00005 0.00005 2.49756 R11 2.57395 -0.00005 -0.00003 -0.00008 -0.00011 2.57383 R12 2.50249 0.00004 0.00004 0.00005 0.00009 2.50258 R13 2.46239 0.00001 -0.00007 0.00005 -0.00002 2.46237 R14 2.61638 0.00001 0.00006 -0.00000 0.00005 2.61644 R15 2.18616 -0.00006 -0.00003 -0.00002 -0.00005 2.18611 R16 2.04007 0.00001 0.00001 0.00001 0.00001 2.04009 R17 2.03827 0.00000 0.00000 0.00000 0.00001 2.03828 R18 2.95210 0.00000 -0.00000 -0.00000 -0.00000 2.95209 R19 2.05801 0.00001 0.00003 0.00001 0.00004 2.05805 R20 2.05677 0.00001 0.00001 0.00002 0.00003 2.05680 R21 2.97747 -0.00006 -0.00016 -0.00021 -0.00037 2.97711 R22 2.89664 0.00001 -0.00002 0.00004 0.00001 2.89665 R23 2.91467 0.00001 0.00003 0.00002 0.00005 2.91472 R24 2.85491 0.00002 0.00001 0.00005 0.00006 2.85497 R25 2.06107 0.00001 0.00004 0.00001 0.00006 2.06113 R26 2.06154 0.00001 0.00002 0.00001 0.00003 2.06157 R27 2.06303 -0.00000 0.00000 -0.00001 -0.00001 2.06302 R28 2.06178 0.00001 0.00000 0.00001 0.00001 2.06179 R29 2.59120 0.00000 0.00001 0.00001 0.00002 2.59122 R30 2.03714 0.00000 -0.00001 0.00001 -0.00000 2.03714 R31 2.78427 -0.00001 -0.00001 -0.00003 -0.00004 2.78422 R32 2.69912 0.00002 0.00003 0.00002 0.00005 2.69917 R33 2.65543 -0.00001 0.00001 -0.00001 -0.00000 2.65543 R34 2.65360 -0.00002 -0.00002 -0.00004 -0.00006 2.65354 R35 2.61857 -0.00001 -0.00001 -0.00002 -0.00003 2.61854 R36 2.04577 0.00000 0.00001 -0.00000 0.00000 2.04578 R37 2.65346 -0.00001 -0.00002 -0.00000 -0.00003 2.65343 R38 2.04587 0.00001 0.00001 0.00001 0.00002 2.04589 R39 2.65049 -0.00001 -0.00003 -0.00002 -0.00005 2.65044 R40 2.62170 -0.00000 -0.00000 0.00001 0.00001 2.62171 R41 2.04617 0.00001 0.00000 0.00001 0.00001 2.04618 R42 2.04373 0.00000 -0.00002 0.00001 -0.00001 2.04372 R43 2.64337 -0.00001 0.00001 -0.00003 -0.00001 2.64336 R44 2.63819 0.00004 0.00003 0.00007 0.00009 2.63828 R45 2.61564 0.00000 -0.00002 0.00001 -0.00002 2.61562 R46 2.04140 -0.00001 -0.00001 -0.00001 -0.00002 2.04138 R47 2.61562 -0.00004 -0.00003 -0.00007 -0.00011 2.61551 R48 2.63093 0.00003 0.00003 0.00006 0.00009 2.63102 R49 2.04498 -0.00001 -0.00002 -0.00001 -0.00003 2.04495 R50 2.61639 -0.00002 -0.00001 -0.00004 -0.00005 2.61634 R51 2.04553 0.00000 0.00001 0.00000 0.00001 2.04554 A1 1.55951 0.00002 -0.00003 0.00006 0.00002 1.55954 A2 1.87278 -0.00002 -0.00007 -0.00010 -0.00016 1.87261 A3 1.90612 -0.00002 0.00000 -0.00001 -0.00000 1.90612 A4 2.11729 0.00002 -0.00009 0.00005 -0.00003 2.11726 A5 2.25973 -0.00000 0.00008 -0.00005 0.00004 2.25977 A6 1.79532 0.00002 -0.00001 0.00002 0.00001 1.79533 A7 1.79315 0.00003 -0.00001 0.00004 0.00003 1.79318 A8 1.96697 0.00000 0.00005 -0.00001 0.00003 1.96700 A9 2.00215 -0.00003 0.00001 -0.00004 -0.00003 2.00212 A10 2.12608 0.00001 0.00001 -0.00004 -0.00002 2.12605 A11 2.15494 0.00002 -0.00002 0.00007 0.00005 2.15499 A12 1.92802 -0.00001 0.00001 -0.00002 -0.00001 1.92801 A13 2.15020 0.00003 0.00011 0.00014 0.00024 2.15045 A14 2.20490 -0.00002 -0.00011 -0.00012 -0.00023 2.20467 A15 1.98775 -0.00001 -0.00007 0.00002 -0.00005 1.98770 A16 1.89046 0.00000 0.00006 0.00000 0.00006 1.89052 A17 1.85591 -0.00000 -0.00011 -0.00004 -0.00015 1.85576 A18 1.92787 0.00000 0.00007 0.00006 0.00012 1.92799 A19 1.90795 0.00000 0.00003 -0.00006 -0.00003 1.90791 A20 1.89044 0.00000 0.00003 0.00002 0.00004 1.89048 A21 1.91435 -0.00001 -0.00004 -0.00008 -0.00012 1.91423 A22 1.92415 0.00001 0.00007 -0.00003 0.00005 1.92419 A23 1.86731 -0.00001 -0.00002 -0.00010 -0.00012 1.86719 A24 1.89976 0.00000 -0.00005 0.00007 0.00001 1.89977 A25 1.92505 0.00001 0.00004 0.00014 0.00018 1.92522 A26 1.93321 -0.00001 0.00000 -0.00000 0.00000 1.93321 A27 1.96035 0.00000 0.00009 0.00001 0.00010 1.96046 A28 1.93474 0.00003 0.00013 0.00007 0.00019 1.93493 A29 1.87873 -0.00002 -0.00013 -0.00005 -0.00018 1.87854 A30 1.91351 -0.00003 -0.00010 -0.00012 -0.00022 1.91328 A31 1.89225 0.00001 0.00006 0.00001 0.00006 1.89232 A32 1.88181 0.00000 -0.00004 0.00009 0.00004 1.88185 A33 1.93617 -0.00002 -0.00010 -0.00009 -0.00018 1.93598 A34 1.91791 0.00001 0.00008 0.00002 0.00010 1.91801 A35 1.93315 0.00001 0.00005 0.00005 0.00010 1.93325 A36 1.89234 0.00000 -0.00001 0.00000 -0.00000 1.89233 A37 1.89657 -0.00000 -0.00003 -0.00003 -0.00006 1.89651 A38 1.88648 -0.00000 0.00000 0.00005 0.00005 1.88653 A39 1.97969 -0.00000 -0.00000 0.00000 -0.00000 1.97968 A40 2.13639 0.00004 -0.00015 0.00022 0.00007 2.13646 A41 2.16683 -0.00004 0.00015 -0.00022 -0.00006 2.16677 A42 1.93151 -0.00001 0.00007 -0.00006 0.00001 1.93152 A43 2.09955 -0.00000 -0.00008 -0.00002 -0.00010 2.09945 A44 2.25202 0.00001 0.00001 0.00008 0.00009 2.25211 A45 1.98706 0.00000 -0.00008 0.00002 -0.00006 1.98699 A46 2.09011 -0.00001 0.00002 -0.00004 -0.00002 2.09009 A47 2.20593 0.00001 0.00006 0.00002 0.00009 2.20602 A48 2.11562 -0.00000 0.00001 0.00001 0.00002 2.11564 A49 2.09827 0.00001 0.00006 -0.00000 0.00006 2.09833 A50 2.06929 -0.00000 -0.00007 -0.00001 -0.00008 2.06921 A51 2.11156 0.00000 0.00003 0.00001 0.00004 2.11160 A52 2.10047 0.00000 0.00007 -0.00000 0.00007 2.10054 A53 2.07109 -0.00001 -0.00010 -0.00001 -0.00010 2.07099 A54 2.09222 0.00001 0.00005 0.00001 0.00006 2.09228 A55 2.09695 0.00000 0.00000 0.00001 0.00001 2.09696 A56 2.09400 -0.00001 -0.00005 -0.00002 -0.00008 2.09392 A57 2.09597 0.00000 0.00003 0.00001 0.00004 2.09601 A58 2.09741 0.00001 0.00005 0.00003 0.00007 2.09749 A59 2.08980 -0.00002 -0.00007 -0.00004 -0.00011 2.08968 A60 2.09232 0.00001 0.00004 0.00003 0.00007 2.09240 A61 2.09380 -0.00001 -0.00002 -0.00003 -0.00005 2.09376 A62 2.09706 -0.00000 -0.00002 -0.00001 -0.00003 2.09703 A63 2.11116 -0.00000 0.00003 -0.00001 0.00002 2.11118 A64 2.08545 0.00001 0.00004 0.00002 0.00006 2.08551 A65 2.08656 -0.00000 -0.00008 -0.00001 -0.00009 2.08647 A66 2.10069 -0.00000 0.00000 -0.00003 -0.00002 2.10067 A67 2.14923 -0.00000 -0.00001 0.00000 -0.00001 2.14921 A68 2.03323 0.00000 0.00001 0.00002 0.00003 2.03326 A69 2.09299 -0.00002 -0.00005 -0.00006 -0.00011 2.09288 A70 2.09083 -0.00000 0.00001 -0.00001 -0.00000 2.09083 A71 2.09936 0.00002 0.00003 0.00008 0.00011 2.09947 A72 2.06439 -0.00001 -0.00003 -0.00004 -0.00007 2.06432 A73 2.07144 -0.00002 -0.00005 -0.00005 -0.00010 2.07134 A74 2.14735 0.00003 0.00008 0.00009 0.00016 2.14752 A75 2.05510 -0.00001 -0.00004 -0.00004 -0.00008 2.05502 A76 2.10802 0.00000 0.00004 0.00002 0.00006 2.10808 A77 2.12007 0.00001 -0.00000 0.00002 0.00002 2.12009 A78 2.08069 -0.00000 0.00001 -0.00000 0.00001 2.08069 A79 2.11676 0.00001 0.00001 0.00002 0.00003 2.11679 A80 2.08574 -0.00000 -0.00002 -0.00002 -0.00004 2.08570 A81 2.08233 -0.00000 -0.00003 -0.00001 -0.00003 2.08230 A82 2.04384 0.00001 0.00003 0.00001 0.00005 2.04389 A83 2.15701 -0.00000 -0.00001 -0.00001 -0.00001 2.15700 A84 3.14117 0.00001 -0.00002 0.00006 0.00004 3.14121 A85 3.14220 -0.00001 -0.00002 -0.00023 -0.00025 3.14195 D1 -0.00110 0.00000 -0.00017 0.00020 0.00003 -0.00107 D2 3.11632 0.00000 -0.00026 0.00027 0.00001 3.11633 D3 0.00603 -0.00000 0.00013 -0.00022 -0.00009 0.00594 D4 -3.12081 -0.00000 -0.00013 -0.00005 -0.00018 -3.12098 D5 1.32091 0.00001 -0.00066 0.00102 0.00036 1.32127 D6 -0.77077 0.00000 -0.00061 0.00101 0.00040 -0.77038 D7 -2.87420 0.00001 -0.00065 0.00108 0.00044 -2.87376 D8 -0.00405 0.00000 0.00005 0.00005 0.00010 -0.00395 D9 -3.13775 0.00000 -0.00042 0.00029 -0.00013 -3.13788 D10 0.00395 -0.00000 -0.00005 -0.00010 -0.00015 0.00380 D11 -3.12668 -0.00000 0.00002 -0.00012 -0.00010 -3.12678 D12 3.13681 -0.00000 0.00046 -0.00036 0.00011 3.13691 D13 0.00618 -0.00001 0.00053 -0.00038 0.00015 0.00633 D14 -1.61076 -0.00001 -0.00095 -0.00071 -0.00166 -1.61242 D15 2.52011 -0.00001 -0.00103 -0.00080 -0.00183 2.51828 D16 0.49155 -0.00001 -0.00103 -0.00080 -0.00183 0.48972 D17 1.54049 -0.00001 -0.00152 -0.00042 -0.00194 1.53855 D18 -0.61183 -0.00001 -0.00161 -0.00051 -0.00212 -0.61394 D19 -2.64038 -0.00001 -0.00161 -0.00051 -0.00212 -2.64250 D20 0.00298 0.00000 -0.00003 0.00000 -0.00003 0.00295 D21 3.13745 -0.00000 -0.00004 -0.00006 -0.00009 3.13735 D22 -0.00071 -0.00000 0.00000 -0.00006 -0.00006 -0.00077 D23 -3.13505 0.00000 0.00001 0.00000 0.00001 -3.13504 D24 -0.00198 0.00000 0.00003 0.00009 0.00012 -0.00185 D25 3.12823 0.00000 -0.00004 0.00012 0.00008 3.12831 D26 -0.00418 -0.00000 0.00016 -0.00012 0.00004 -0.00413 D27 -3.12110 -0.00000 0.00026 -0.00020 0.00006 -3.12104 D28 0.00907 0.00000 -0.00005 -0.00006 -0.00012 0.00896 D29 3.13700 0.00000 0.00012 -0.00001 0.00011 3.13711 D30 0.95859 -0.00000 -0.00057 -0.00002 -0.00058 0.95801 D31 3.06511 0.00000 -0.00054 -0.00006 -0.00060 3.06452 D32 -1.09377 0.00000 -0.00054 0.00007 -0.00047 -1.09425 D33 3.09043 -0.00000 -0.00049 0.00004 -0.00045 3.08998 D34 -1.08624 0.00000 -0.00046 -0.00000 -0.00046 -1.08670 D35 1.03806 0.00000 -0.00046 0.00013 -0.00034 1.03772 D36 -1.11426 -0.00000 -0.00040 0.00006 -0.00034 -1.11461 D37 0.99225 0.00000 -0.00037 0.00002 -0.00035 0.99190 D38 3.11655 0.00000 -0.00037 0.00014 -0.00023 3.11632 D39 -1.09245 0.00001 -0.00013 0.00004 -0.00009 -1.09254 D40 1.05485 -0.00001 -0.00010 -0.00006 -0.00017 1.05468 D41 3.10903 0.00000 -0.00017 0.00005 -0.00011 3.10892 D42 3.09025 0.00001 -0.00009 0.00011 0.00002 3.09027 D43 -1.04563 -0.00000 -0.00006 0.00001 -0.00005 -1.04568 D44 1.00855 0.00001 -0.00013 0.00013 0.00000 1.00855 D45 0.97093 -0.00000 -0.00011 -0.00010 -0.00021 0.97072 D46 3.11823 -0.00002 -0.00008 -0.00020 -0.00028 3.11795 D47 -1.11077 -0.00000 -0.00014 -0.00008 -0.00023 -1.11100 D48 -0.01694 0.00000 -0.00009 0.00031 0.00022 -0.01672 D49 3.13453 0.00000 -0.00009 0.00022 0.00012 3.13465 D50 2.06425 -0.00000 -0.00013 0.00023 0.00010 2.06435 D51 -1.06747 -0.00000 -0.00014 0.00014 0.00000 -1.06747 D52 -2.11457 0.00000 -0.00017 0.00041 0.00023 -2.11434 D53 1.03689 0.00000 -0.00018 0.00031 0.00014 1.03703 D54 1.03412 0.00001 -0.00022 -0.00002 -0.00024 1.03388 D55 3.12646 0.00000 -0.00024 -0.00005 -0.00029 3.12616 D56 -1.07358 0.00001 -0.00015 0.00005 -0.00010 -1.07368 D57 -1.12506 -0.00001 -0.00038 -0.00002 -0.00040 -1.12546 D58 0.96727 -0.00001 -0.00039 -0.00006 -0.00045 0.96681 D59 3.05042 -0.00000 -0.00030 0.00004 -0.00026 3.05016 D60 3.10790 -0.00000 -0.00030 -0.00006 -0.00036 3.10753 D61 -1.08296 -0.00001 -0.00032 -0.00010 -0.00042 -1.08338 D62 1.00019 0.00000 -0.00023 0.00000 -0.00023 0.99996 D63 2.32437 -0.00000 0.00103 -0.00075 0.00028 2.32465 D64 -0.84403 -0.00001 0.00092 -0.00066 0.00026 -0.84377 D65 -1.78468 -0.00000 0.00116 -0.00078 0.00038 -1.78429 D66 1.33011 -0.00000 0.00105 -0.00069 0.00037 1.33047 D67 0.27207 -0.00000 0.00115 -0.00078 0.00036 0.27243 D68 -2.89633 -0.00000 0.00104 -0.00070 0.00034 -2.89598 D69 -0.00970 0.00000 -0.00008 0.00021 0.00013 -0.00956 D70 -3.13655 0.00000 -0.00026 0.00015 -0.00011 -3.13666 D71 3.11549 -0.00000 0.00022 0.00001 0.00023 3.11572 D72 -0.01136 -0.00000 0.00003 -0.00004 -0.00001 -0.01138 D73 2.93885 0.00000 0.00220 0.00021 0.00240 2.94126 D74 -0.20604 0.00000 0.00223 0.00025 0.00248 -0.20356 D75 -0.21827 0.00000 0.00239 0.00027 0.00266 -0.21561 D76 2.92003 0.00001 0.00242 0.00031 0.00274 2.92276 D77 3.13167 0.00000 0.00020 -0.00000 0.00020 3.13187 D78 -0.02162 -0.00000 0.00025 0.00001 0.00026 -0.02136 D79 -0.00668 -0.00000 0.00017 -0.00004 0.00012 -0.00655 D80 3.12322 -0.00000 0.00022 -0.00003 0.00019 3.12341 D81 -3.13322 -0.00000 -0.00018 -0.00001 -0.00019 -3.13341 D82 0.00117 -0.00000 -0.00016 -0.00001 -0.00017 0.00100 D83 0.00516 -0.00000 -0.00015 0.00003 -0.00012 0.00504 D84 3.13954 -0.00000 -0.00013 0.00003 -0.00010 3.13945 D85 0.00397 0.00000 -0.00008 0.00003 -0.00005 0.00391 D86 3.13900 0.00000 -0.00002 0.00002 0.00001 3.13901 D87 -3.12612 0.00000 -0.00014 0.00002 -0.00012 -3.12624 D88 0.00891 0.00000 -0.00007 0.00002 -0.00006 0.00886 D89 3.14021 0.00000 0.00002 -0.00001 0.00001 3.14022 D90 0.00037 0.00000 -0.00003 0.00000 -0.00002 0.00035 D91 0.00517 0.00000 -0.00005 -0.00001 -0.00005 0.00511 D92 -3.13468 0.00000 -0.00009 0.00001 -0.00008 -3.13476 D93 3.14148 -0.00000 -0.00000 -0.00000 -0.00001 3.14148 D94 0.00216 -0.00000 -0.00004 -0.00002 -0.00006 0.00211 D95 -0.00186 -0.00000 0.00004 -0.00002 0.00003 -0.00183 D96 -3.14118 -0.00000 0.00001 -0.00003 -0.00003 -3.14120 D97 -0.00096 0.00000 0.00005 0.00000 0.00005 -0.00092 D98 -3.13534 0.00000 0.00002 -0.00000 0.00002 -3.13532 D99 3.13835 0.00000 0.00008 0.00002 0.00010 3.13845 D100 0.00397 0.00000 0.00006 0.00002 0.00007 0.00405 D101 -3.13312 -0.00000 -0.00002 -0.00005 -0.00007 -3.13319 D102 0.01099 -0.00000 -0.00007 -0.00012 -0.00019 0.01080 D103 -0.00076 0.00000 -0.00002 0.00004 0.00002 -0.00074 D104 -3.13984 -0.00000 -0.00006 -0.00004 -0.00010 -3.13994 D105 -0.00656 0.00000 -0.00004 0.00012 0.00008 -0.00648 D106 3.13445 0.00000 0.00002 0.00005 0.00007 3.13452 D107 -3.13864 0.00000 -0.00005 0.00003 -0.00001 -3.13865 D108 0.00238 -0.00000 0.00002 -0.00004 -0.00002 0.00235 D109 3.14069 -0.00000 0.00001 -0.00003 -0.00002 3.14067 D110 -0.00112 0.00000 0.00001 0.00001 0.00002 -0.00110 D111 -0.00343 0.00000 0.00006 0.00004 0.00010 -0.00333 D112 3.13795 0.00000 0.00005 0.00009 0.00014 3.13809 D113 -3.14036 -0.00000 -0.00000 -0.00002 -0.00002 -3.14038 D114 0.00102 0.00000 0.00000 0.00004 0.00004 0.00106 D115 0.00145 -0.00000 0.00000 -0.00006 -0.00006 0.00139 D116 -3.14035 -0.00000 0.00001 -0.00001 -0.00000 -3.14036 D117 0.00012 0.00000 -0.00000 0.00006 0.00005 0.00017 D118 -3.14101 0.00000 0.00003 0.00005 0.00008 -3.14094 D119 -3.14126 -0.00000 -0.00001 0.00000 -0.00000 -3.14126 D120 0.00079 0.00000 0.00003 -0.00001 0.00002 0.00081 D121 3.13894 -0.00000 0.00005 -0.00008 -0.00002 3.13892 D122 -0.00208 -0.00000 -0.00001 -0.00000 -0.00001 -0.00210 D123 -0.00310 -0.00000 0.00002 -0.00007 -0.00005 -0.00315 D124 3.13906 -0.00000 -0.00004 0.00000 -0.00004 3.13902 Item Value Threshold Converged? Maximum Force 0.000064 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.011015 0.001800 NO RMS Displacement 0.001878 0.001200 NO Predicted change in Energy=-1.708413D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.936003 8.076093 6.764328 2 9 0 -1.991266 10.803900 2.726630 3 9 0 2.427303 9.272449 -0.054260 4 8 0 1.111247 8.451450 4.493528 5 7 0 1.110270 11.299513 5.052526 6 7 0 2.128566 11.110749 5.934895 7 7 0 2.621907 12.799118 4.516081 8 7 0 -0.482205 7.375980 6.521963 9 7 0 3.725407 4.032567 11.957313 10 6 0 3.007017 12.028823 5.571267 11 6 0 1.426549 12.312133 4.219831 12 6 0 -0.093985 10.481376 5.100053 13 6 0 -0.038247 9.219648 4.180628 14 6 0 -1.342824 8.366214 4.407930 15 6 0 -1.405158 7.133545 3.482917 16 6 0 -1.453183 7.925428 5.848763 17 6 0 -2.153150 7.344740 8.115477 18 6 0 -0.850146 7.041960 7.814268 19 6 0 2.954881 4.541725 11.260659 20 6 0 0.129262 6.404829 8.711807 21 6 0 -0.123911 6.269250 10.087338 22 6 0 0.795665 5.658954 10.925198 23 6 0 2.003012 5.170098 10.400863 24 6 0 2.270775 5.303344 9.030569 25 6 0 1.341878 5.914587 8.200946 26 6 0 0.088763 9.637330 2.711271 27 6 0 1.210820 9.263355 1.964424 28 6 0 1.320715 9.654011 0.641125 29 6 0 0.359339 10.412204 -0.004279 30 6 0 -0.763517 10.792883 0.725589 31 6 0 -0.872638 10.403671 2.049774 32 1 0 3.948651 12.150600 6.085039 33 1 0 0.770511 12.660885 3.437920 34 1 0 0.927625 7.981656 5.329323 35 1 0 -2.198519 9.005790 4.188018 36 1 0 -2.696068 7.172551 9.030729 37 1 0 -1.041926 6.651865 10.514922 38 1 0 0.587700 5.563869 11.983410 39 1 0 3.200454 4.927406 8.622150 40 1 0 1.551443 6.009195 7.144182 41 1 0 1.987121 8.668526 2.423204 42 1 0 0.482213 10.696378 -1.041184 43 1 0 -1.550722 11.385603 0.277594 44 1 0 -0.944322 11.108207 4.835302 45 1 0 -0.209855 10.167315 6.135706 46 1 0 -0.546308 6.480749 3.645326 47 1 0 -2.314449 6.563823 3.683972 48 1 0 -1.420050 7.436664 2.434924 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.963513 0.000000 3 F 8.757252 5.440813 0.000000 4 O 4.655927 4.275690 4.805041 0.000000 5 N 5.449131 3.908318 5.650029 2.902403 0.000000 6 N 5.962126 5.230692 6.272047 3.191293 1.360564 7 N 7.632296 5.335203 5.776096 4.602697 2.195822 8 N 2.563205 5.332209 7.436972 2.794687 4.482113 9 N 9.364379 12.795969 13.168878 9.059165 10.359708 10 C 7.236501 5.880070 6.291282 4.189638 2.097292 11 C 6.591688 4.023167 5.339386 3.883194 1.348633 12 C 4.078267 3.055623 5.863901 2.437427 1.456653 13 C 4.047247 2.904866 4.900613 1.417523 2.530837 14 C 2.859195 3.031429 5.911537 2.457042 3.877811 15 C 3.741595 3.793019 5.636869 3.015046 5.113349 16 C 1.749203 4.280520 7.191546 2.947824 4.311582 17 C 1.724337 6.405596 9.562490 4.999961 5.972588 18 C 2.553939 6.429495 8.810817 4.106220 5.440332 19 C 8.210436 11.683701 12.275402 8.029883 9.360086 20 C 3.997706 7.724689 9.505166 4.790286 6.189560 21 C 4.713273 8.844778 10.880253 6.130117 7.223302 22 C 6.089397 10.072436 11.673393 7.018833 8.148814 23 C 6.786977 10.324138 11.239168 6.816093 8.183607 24 C 6.319377 9.389396 9.915262 5.642679 7.288734 25 C 5.003624 8.061227 8.977852 4.498202 6.242085 26 C 5.292819 2.384877 3.640065 2.372387 3.047590 27 C 6.453279 3.634225 2.356904 2.658095 3.700328 28 C 7.622538 4.079312 1.361502 4.041167 4.713005 29 C 7.882305 3.624449 2.361783 4.963888 5.188688 30 C 6.969003 2.347691 3.619561 4.816057 4.742376 31 C 5.648195 1.367350 4.073848 3.703902 3.708231 32 H 8.028792 6.955223 6.949046 4.926203 3.137968 33 H 6.769310 3.403196 5.140212 4.353131 2.139094 34 H 4.122593 4.822758 5.735691 0.976206 3.334390 35 H 2.836475 2.326329 6.282218 3.369744 4.117842 36 H 2.451639 7.309248 10.639339 6.059491 6.880853 37 H 4.436543 8.876831 11.428501 6.643181 7.488014 38 H 6.779865 10.945180 12.729619 8.044288 9.011540 39 H 7.142957 9.810418 9.734334 5.816288 7.597028 40 H 4.955152 7.419888 7.951951 3.631026 5.705885 41 H 6.590408 4.525422 2.587724 2.258432 3.821556 42 H 8.914937 4.508446 2.604797 6.005698 6.155609 43 H 7.412797 2.555432 4.516662 5.785276 5.467016 44 H 4.108728 2.373856 6.216566 3.376467 2.074882 45 H 3.492887 3.898778 6.787568 2.717766 2.048873 46 H 4.240747 4.649896 5.506622 2.711198 5.286298 47 H 3.487389 4.358808 6.617798 3.994235 6.002366 48 H 4.631492 3.427778 4.936423 3.416885 5.308103 6 7 8 9 10 6 N 0.000000 7 N 2.259869 0.000000 8 N 4.594483 6.562736 0.000000 9 N 9.429745 11.551714 7.643654 0.000000 10 C 1.321651 1.362014 5.892999 10.258547 0.000000 11 C 2.208528 1.324311 5.771374 11.563070 2.098695 12 C 2.456177 3.617875 3.437445 10.158588 3.497549 13 C 3.368797 4.472310 3.012982 10.077090 4.370237 14 C 4.681308 5.948229 2.488044 10.072768 5.804238 15 C 5.858119 7.027332 3.185344 10.380470 6.913193 16 C 4.794019 6.491168 1.303031 8.904300 6.066980 17 C 6.104986 8.093643 2.309181 7.764511 7.418960 18 C 5.381432 7.488528 1.384558 6.867092 6.691604 19 C 8.496978 10.666994 6.503984 1.156840 9.403645 20 C 5.818431 8.043900 2.472336 5.393811 7.055053 21 C 6.764359 9.012081 3.750350 4.828748 7.960546 22 C 7.510115 9.766980 4.895877 3.506249 8.609872 23 C 7.433166 9.654824 5.107649 2.585181 8.448380 24 C 6.582505 8.757313 4.262373 3.506660 7.598743 25 C 5.723108 7.912868 2.877835 4.830476 6.860888 26 C 4.089439 4.435207 4.467782 11.407359 4.734451 27 C 4.474346 4.582984 5.215332 11.556044 4.887070 28 C 5.549659 5.157526 6.559284 12.862321 5.726224 29 C 6.236339 5.590190 7.246978 13.968174 6.380468 30 C 5.966746 5.463873 6.734413 13.856549 6.262992 31 C 4.959975 4.902314 5.414778 12.644853 5.485777 32 H 2.101557 2.154636 6.528429 10.021772 1.079568 33 H 3.237610 2.146905 6.245866 12.480359 3.154779 34 H 3.405907 5.171064 1.943413 8.206896 4.556531 35 H 5.119189 6.142757 3.324051 10.963020 6.176545 36 H 6.954904 8.962208 3.352086 7.723972 8.250845 37 H 7.135146 9.338013 4.096505 5.627493 8.351368 38 H 8.350250 10.594708 5.852849 3.491529 9.421481 39 H 6.826714 8.897099 4.895741 3.492796 7.731457 40 H 5.274590 7.359067 2.528039 5.639097 6.389732 41 H 4.279771 4.673851 4.956619 10.743044 4.716152 42 H 7.179684 6.315299 8.316029 14.962808 7.202399 43 H 6.754092 6.113397 7.497396 14.775673 7.014962 44 H 3.263703 3.959681 4.121637 11.072222 4.123380 45 H 2.529546 4.191473 2.831063 9.328051 3.759264 46 H 5.816698 7.121628 3.013402 9.660760 6.864145 47 H 6.744003 7.996182 3.474322 10.551554 7.857869 48 H 6.192041 7.030259 4.193700 11.346343 7.107988 11 12 13 14 15 11 C 0.000000 12 C 2.537417 0.000000 13 C 3.422079 1.562179 0.000000 14 C 4.824425 2.551968 1.575416 0.000000 15 C 5.948056 3.942369 2.589801 1.542403 0.000000 16 C 5.494493 2.990127 2.541599 1.510785 2.495318 17 C 7.257085 4.813671 4.844701 3.930132 4.697308 18 C 6.773332 4.446158 4.313333 3.687753 4.367726 19 C 10.596617 9.084498 8.998257 8.947451 9.285513 20 C 7.533727 5.450949 5.336933 4.953527 5.497888 21 C 8.564344 6.528087 6.603136 6.175652 6.782844 22 C 9.467035 7.614430 7.672234 7.374088 7.899721 23 C 9.462881 7.791383 7.697851 7.571329 7.957935 24 C 8.542776 6.917591 6.647627 6.618766 6.902069 25 C 7.535585 5.703754 5.384342 5.254053 5.593914 26 C 3.349626 2.540096 1.532841 2.558091 3.015986 27 C 3.798480 3.608083 2.544336 3.646462 3.699359 28 C 4.459142 4.750573 3.816220 4.789748 4.675352 29 C 4.753080 5.124889 4.369636 5.152769 5.101332 30 C 4.394797 4.436355 3.865020 4.447916 4.626588 31 C 3.692917 3.149053 2.576559 3.151699 3.609875 32 H 3.141034 4.483237 5.302133 6.718183 7.784931 33 H 1.078610 2.874074 3.612177 4.883780 5.940291 34 H 4.498103 2.710139 1.945516 2.480280 3.093603 35 H 4.906529 2.727311 2.170844 1.090703 2.152183 36 H 8.158187 5.759286 5.897296 4.962497 5.696155 37 H 8.818172 6.699594 6.908267 6.350188 7.057836 38 H 10.320653 8.486883 8.639440 8.304695 8.870949 39 H 8.778459 7.355616 6.974213 7.087061 7.245028 40 H 6.949420 5.185200 4.649384 4.628109 4.838441 41 H 4.100973 3.844859 2.737589 3.888324 3.871268 42 H 5.583970 6.171954 5.451508 6.201070 6.059987 43 H 5.026314 5.118185 4.713026 5.120508 5.326845 44 H 2.729336 1.089075 2.194589 2.803564 4.223653 45 H 3.308873 1.088411 2.179415 2.740948 4.203546 46 H 6.182819 4.280869 2.836590 2.184258 1.090937 47 H 6.879337 4.720484 3.532870 2.171816 1.091704 48 H 5.921082 4.258125 2.852349 2.182380 1.091051 16 17 18 19 20 16 C 0.000000 17 C 2.442364 0.000000 18 C 2.237717 1.371212 0.000000 19 C 7.756874 6.621257 5.710255 0.000000 20 C 3.607406 2.539380 1.473348 4.236971 0.000000 21 C 4.740824 3.027000 2.508255 3.720213 1.405191 22 C 5.997034 4.408165 3.781440 2.454169 2.428893 23 C 6.344978 5.217829 4.281921 1.428341 2.808631 24 C 5.555815 4.957399 3.773900 2.453848 2.429188 25 C 4.169966 3.777283 2.495088 3.721340 1.404192 26 C 3.892565 6.283914 5.801558 10.357213 6.815947 27 C 4.896433 7.268620 6.588085 10.571449 7.407302 28 C 6.148333 8.559580 7.936588 11.898760 8.781381 29 C 6.612669 9.036170 8.599481 12.965269 9.595945 30 C 5.911417 8.272316 8.020368 12.801999 9.155969 31 C 4.572859 6.912996 6.673155 11.569473 7.834362 32 H 6.862049 8.028135 7.219202 9.255787 7.382515 33 H 5.760342 7.660857 7.304195 11.484228 8.207517 34 H 2.437463 4.202319 3.196631 7.150080 3.816408 35 H 2.116786 4.264514 4.338713 9.823831 5.713863 36 H 3.498070 1.078006 2.214556 6.620201 2.945098 37 H 4.854290 2.733538 2.735413 4.580751 2.164239 38 H 6.883027 5.064056 4.651225 2.677815 3.408924 39 H 6.191620 5.895872 4.640191 2.677833 3.409258 40 H 3.791812 4.055996 2.698750 4.590043 2.153271 41 H 4.911450 7.162138 6.305503 9.801411 6.937038 42 H 7.674327 10.100646 9.672072 13.976022 10.661276 43 H 6.558982 8.838772 8.726940 13.702804 9.938129 44 H 3.378776 5.136584 5.041574 9.980365 6.188832 45 H 2.579585 3.957628 3.604911 8.241842 4.572483 46 H 2.786513 4.828113 4.217506 8.602991 5.111888 47 H 2.698530 4.502675 4.408191 9.447799 5.592507 48 H 3.448809 5.728400 5.423829 10.267146 6.547084 21 22 23 24 25 21 C 0.000000 22 C 1.385673 0.000000 23 C 2.414587 1.404135 0.000000 24 C 2.790028 2.427350 1.402554 0.000000 25 C 2.415119 2.790205 2.414745 1.387350 0.000000 26 C 8.111446 9.154004 9.096721 7.967316 6.750233 27 C 8.759447 9.667448 9.410411 8.169186 7.079946 28 C 10.137775 11.045285 10.762132 9.498088 8.434135 29 C 10.919631 11.926326 11.766406 10.553791 9.408489 30 C 10.417039 11.524769 11.527373 10.407433 9.171229 31 C 9.069535 10.201408 10.266466 9.199232 7.930503 32 H 8.197221 8.689645 8.434409 7.640440 7.082386 33 H 9.266486 10.251196 10.301142 9.362795 8.278008 34 H 5.164956 6.060213 5.897612 4.761998 3.562387 35 H 6.826026 8.096669 8.424063 7.558637 6.180093 36 H 2.923759 4.251140 5.288519 5.306926 4.309991 37 H 1.082578 2.128601 3.388258 3.872442 3.403026 38 H 2.144537 1.082637 2.159309 3.408795 3.872831 39 H 3.872819 3.409136 2.157913 1.082792 2.146216 40 H 3.396558 3.871687 3.393224 2.138719 1.081490 41 H 8.303730 9.097307 8.711044 7.420389 6.432948 42 H 11.992116 12.987232 12.797384 11.563908 10.441337 43 H 11.155444 12.315499 12.399278 11.323086 10.053788 44 H 7.188356 8.355163 8.655829 7.850704 6.597572 45 H 5.551368 6.653993 6.932569 6.179965 4.975820 46 H 6.459309 7.448006 7.338537 6.190564 4.963816 47 H 6.774092 7.932651 8.105527 7.155361 5.847503 48 H 7.848711 8.952899 8.961632 7.853392 6.572060 26 27 28 29 30 26 C 0.000000 27 C 1.398803 0.000000 28 C 2.409043 1.384127 0.000000 29 C 2.836874 2.433242 1.384069 0.000000 30 C 2.450432 2.787862 2.376591 1.392275 0.000000 31 C 1.396119 2.376637 2.712393 2.395198 1.384507 32 H 5.709429 5.728121 6.540275 7.279078 7.264409 33 H 3.183503 3.729380 4.143196 4.132114 3.633100 34 H 3.209227 3.611856 4.993044 5.888788 5.653081 35 H 2.794867 4.078518 5.038417 5.108424 4.152270 36 H 7.332528 8.340738 9.626923 10.072847 9.263742 37 H 8.431395 9.219857 10.587106 11.258654 10.632807 38 H 10.139752 10.698344 12.079487 12.933027 12.486269 39 H 8.173402 8.190508 9.464194 10.609912 10.605309 40 H 5.912147 6.126620 7.458395 8.479864 8.333129 41 H 2.150657 1.080252 2.142681 3.403346 3.867919 42 H 3.918840 3.408533 2.149367 1.082139 2.163942 43 H 3.415721 3.869812 3.372790 2.162242 1.082454 44 H 2.782490 4.036095 4.983593 5.060188 4.125756 45 H 3.478047 4.498340 5.726827 6.171173 5.474235 46 H 3.352577 3.695379 4.751903 5.440234 5.212153 47 H 4.020948 4.761496 5.658852 5.963420 5.389098 48 H 2.682501 3.237229 3.955520 4.239078 3.823228 31 32 33 34 35 31 C 0.000000 32 H 6.525332 0.000000 33 H 3.117997 4.167518 0.000000 34 H 4.456741 5.203634 5.049483 0.000000 35 H 2.878215 7.160741 4.768387 3.481983 0.000000 36 H 7.905616 8.809674 8.568460 5.242729 5.201939 37 H 9.260855 8.646722 9.459239 5.704201 6.848969 38 H 11.146003 9.458953 11.109746 7.087885 8.965376 39 H 9.475003 7.692286 9.622243 5.033578 8.089725 40 H 7.151264 6.677218 7.654490 2.751992 5.637437 41 H 3.365768 5.420468 4.295197 3.168572 4.554986 42 H 3.387524 8.056923 4.899467 6.939126 6.114652 43 H 2.136495 8.034596 4.123364 6.576399 4.623263 44 H 2.874139 5.156512 2.702618 3.677440 2.532221 45 H 4.146081 4.607511 3.802244 2.592532 3.016192 46 H 4.247539 7.635710 6.322271 2.694632 3.065966 47 H 4.415185 8.729469 6.837521 3.902367 2.496138 48 H 3.041567 8.022935 5.753004 3.766449 2.478207 36 37 38 39 40 36 H 0.000000 37 H 2.282571 0.000000 38 H 4.699927 2.448647 0.000000 39 H 6.322704 4.955213 4.304606 0.000000 40 H 4.791013 4.301219 4.954316 2.464528 0.000000 41 H 8.235872 8.872314 10.148636 7.341327 5.435944 42 H 11.133834 12.337936 13.999779 11.577992 9.492794 43 H 9.781564 11.290262 13.247322 11.572104 9.256306 44 H 6.013286 7.219875 9.175087 8.349951 6.128596 45 H 4.850879 5.676994 7.484881 6.728243 4.627002 46 H 5.839746 6.889577 8.464649 6.420271 4.106692 47 H 5.394812 6.949025 8.848901 7.581400 5.217833 48 H 6.723289 8.126823 9.935391 8.119556 5.748438 41 42 43 44 45 41 H 0.000000 42 H 4.287063 0.000000 43 H 4.949998 2.519332 0.000000 44 H 4.512607 6.061163 4.606232 0.000000 45 H 4.566809 7.229566 6.131853 1.765155 0.000000 46 H 3.563454 6.386920 6.033908 4.794562 4.461610 47 H 4.952052 6.872149 5.952835 4.884080 4.839987 48 H 3.623042 5.131050 4.501696 4.412296 4.755714 46 47 48 46 H 0.000000 47 H 1.770514 0.000000 48 H 1.772644 1.766896 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): 0.2257105 0.0705762 0.0648318 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 3100.7633529529 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.00D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.27D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-74642.chk" B after Tr= -0.001818 -0.000352 0.000667 Rot= 1.000000 0.000019 -0.000031 0.000036 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= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 585. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3625 1040. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 585. Iteration 1 A^-1*A deviation from orthogonality is 2.32D-15 for 2229 2101. Error on total polarization charges = 0.02176 SCF Done: E(RB3LYP) = -1795.82639183 A.U. after 10 cycles NFock= 10 Conv=0.41D-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 0.000024898 0.000003070 -0.000009530 2 9 -0.000000816 0.000001190 0.000005395 3 9 -0.000002770 -0.000000269 -0.000000568 4 8 0.000000704 0.000006271 0.000025736 5 7 -0.000008557 -0.000027795 -0.000017925 6 7 -0.000015345 0.000008982 0.000002186 7 7 0.000004990 -0.000026183 0.000019355 8 7 0.000026056 -0.000025250 0.000002559 9 7 -0.000002754 -0.000006534 -0.000006642 10 6 0.000032333 0.000030134 -0.000011688 11 6 -0.000014600 0.000006986 0.000000965 12 6 0.000011353 0.000024206 0.000000676 13 6 -0.000010271 -0.000014610 0.000012852 14 6 0.000024280 0.000009481 -0.000003803 15 6 -0.000003547 -0.000004178 -0.000003601 16 6 -0.000071698 0.000023202 0.000013505 17 6 0.000003415 -0.000005987 0.000017401 18 6 -0.000004998 0.000011455 -0.000013845 19 6 0.000000380 0.000006690 0.000003385 20 6 0.000002058 -0.000000417 0.000000269 21 6 0.000002748 -0.000003227 0.000010030 22 6 -0.000012604 0.000004521 0.000000999 23 6 0.000009365 -0.000008500 -0.000009876 24 6 -0.000002779 -0.000001635 -0.000001339 25 6 0.000005371 -0.000002607 -0.000004569 26 6 0.000011801 -0.000002524 -0.000014773 27 6 -0.000002770 -0.000003850 0.000008027 28 6 -0.000007102 0.000008765 -0.000014944 29 6 0.000005192 -0.000004343 0.000003816 30 6 -0.000006933 0.000002090 0.000010953 31 6 -0.000002169 0.000009692 -0.000015344 32 1 0.000002933 -0.000006317 0.000003078 33 1 0.000005539 -0.000002716 -0.000002491 34 1 0.000003455 -0.000000226 -0.000015039 35 1 -0.000004347 -0.000007583 -0.000000338 36 1 -0.000001914 -0.000000154 -0.000000843 37 1 0.000000649 0.000000117 0.000001016 38 1 -0.000000531 -0.000001418 0.000000711 39 1 0.000001216 -0.000002469 -0.000003903 40 1 0.000000235 -0.000001222 -0.000000164 41 1 -0.000004088 0.000002279 0.000001398 42 1 0.000000897 0.000000231 -0.000000061 43 1 -0.000000868 0.000001842 0.000001757 44 1 -0.000002320 -0.000002713 0.000009486 45 1 0.000004691 -0.000006584 -0.000004717 46 1 -0.000001982 0.000001974 -0.000000271 47 1 0.000001098 0.000005191 0.000001926 48 1 0.000000106 0.000000942 -0.000001205 ------------------------------------------------------------------- Cartesian Forces: Max 0.000071698 RMS 0.000011508 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000026719 RMS 0.000005742 Search for a local minimum. Step number 16 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 DE= -1.86D-07 DEPred=-1.71D-07 R= 1.09D+00 Trust test= 1.09D+00 RLast= 7.39D-03 DXMaxT set to 4.23D-01 ITU= 0 0 0 1 1 1 1 1 0 1 0 1 0 -1 1 0 Eigenvalues --- 0.00121 0.00211 0.00233 0.00366 0.00631 Eigenvalues --- 0.00791 0.00853 0.01246 0.01520 0.01591 Eigenvalues --- 0.01762 0.01836 0.01926 0.02041 0.02055 Eigenvalues --- 0.02113 0.02123 0.02146 0.02156 0.02158 Eigenvalues --- 0.02162 0.02189 0.02194 0.02199 0.02208 Eigenvalues --- 0.02228 0.02236 0.02258 0.02273 0.02285 Eigenvalues --- 0.02336 0.02419 0.02473 0.02525 0.02726 Eigenvalues --- 0.03703 0.04338 0.04478 0.04917 0.05090 Eigenvalues --- 0.05400 0.05475 0.05590 0.05852 0.06026 Eigenvalues --- 0.06900 0.08071 0.08591 0.09748 0.12836 Eigenvalues --- 0.15432 0.15744 0.15939 0.15995 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16003 0.16006 Eigenvalues --- 0.16019 0.16125 0.16155 0.16924 0.17532 Eigenvalues --- 0.18168 0.19314 0.20555 0.21994 0.22058 Eigenvalues --- 0.22382 0.22884 0.22950 0.23521 0.23721 Eigenvalues --- 0.24233 0.24345 0.24691 0.24931 0.24979 Eigenvalues --- 0.25027 0.25157 0.25256 0.25714 0.26174 Eigenvalues --- 0.27153 0.27370 0.28245 0.28605 0.29374 Eigenvalues --- 0.30274 0.32114 0.34069 0.34582 0.34718 Eigenvalues --- 0.34768 0.34831 0.35076 0.35237 0.35499 Eigenvalues --- 0.35630 0.35649 0.35671 0.35687 0.35751 Eigenvalues --- 0.35796 0.35947 0.36157 0.36246 0.36714 Eigenvalues --- 0.37189 0.37715 0.41270 0.41466 0.42145 Eigenvalues --- 0.42262 0.42826 0.43853 0.45189 0.45873 Eigenvalues --- 0.46328 0.46406 0.46680 0.46930 0.47262 Eigenvalues --- 0.47664 0.48245 0.48926 0.49450 0.50730 Eigenvalues --- 0.51359 0.51831 0.53104 0.54270 0.59399 Eigenvalues --- 0.63899 0.65030 1.31336 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-1.14730912D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. RFO-DIIS uses 6 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.67062 -0.31166 -0.82558 0.37143 0.31478 RFO-DIIS coefs: -0.21959 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00091118 RMS(Int)= 0.00000036 Iteration 2 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30552 -0.00002 -0.00017 0.00004 -0.00014 3.30538 R2 3.25853 0.00001 0.00003 0.00000 0.00003 3.25855 R3 2.58392 0.00000 -0.00003 0.00002 -0.00001 2.58391 R4 2.57287 -0.00000 0.00019 -0.00012 0.00006 2.57293 R5 2.67873 0.00000 0.00006 -0.00002 0.00004 2.67877 R6 1.84476 -0.00001 0.00001 -0.00003 -0.00002 1.84474 R7 2.57109 0.00001 0.00004 -0.00003 0.00001 2.57111 R8 2.54855 -0.00000 -0.00008 0.00005 -0.00003 2.54852 R9 2.75267 -0.00001 -0.00003 -0.00001 -0.00004 2.75264 R10 2.49756 0.00002 0.00006 -0.00001 0.00005 2.49761 R11 2.57383 -0.00002 -0.00011 0.00003 -0.00008 2.57375 R12 2.50258 0.00001 0.00009 -0.00005 0.00004 2.50262 R13 2.46237 0.00002 0.00005 -0.00000 0.00004 2.46242 R14 2.61644 -0.00001 0.00002 -0.00003 -0.00001 2.61643 R15 2.18611 -0.00000 -0.00003 0.00002 -0.00002 2.18610 R16 2.04009 0.00000 0.00002 -0.00001 0.00001 2.04009 R17 2.03828 -0.00000 0.00000 -0.00001 -0.00000 2.03827 R18 2.95209 0.00000 -0.00002 0.00001 -0.00001 2.95208 R19 2.05805 -0.00000 0.00002 -0.00001 0.00001 2.05806 R20 2.05680 -0.00000 0.00002 -0.00002 0.00000 2.05680 R21 2.97711 0.00000 -0.00028 0.00015 -0.00012 2.97698 R22 2.89665 0.00002 0.00003 0.00006 0.00008 2.89673 R23 2.91472 0.00000 0.00006 -0.00003 0.00003 2.91475 R24 2.85497 0.00001 0.00005 -0.00002 0.00003 2.85500 R25 2.06113 -0.00000 0.00004 -0.00003 0.00001 2.06114 R26 2.06157 -0.00000 0.00003 -0.00002 0.00000 2.06157 R27 2.06302 -0.00000 -0.00002 0.00000 -0.00001 2.06301 R28 2.06179 0.00000 0.00000 0.00000 0.00001 2.06179 R29 2.59122 0.00000 0.00001 0.00000 0.00001 2.59122 R30 2.03714 -0.00000 0.00000 -0.00000 -0.00000 2.03713 R31 2.78422 0.00000 -0.00003 0.00002 -0.00001 2.78422 R32 2.69917 -0.00000 0.00004 -0.00003 0.00001 2.69918 R33 2.65543 0.00001 -0.00001 0.00002 0.00001 2.65544 R34 2.65354 0.00001 -0.00004 0.00003 -0.00001 2.65353 R35 2.61854 -0.00001 -0.00001 -0.00001 -0.00003 2.61852 R36 2.04578 0.00000 0.00000 0.00000 0.00000 2.04578 R37 2.65343 0.00001 -0.00001 0.00003 0.00002 2.65345 R38 2.04589 0.00000 0.00001 -0.00001 0.00001 2.04589 R39 2.65044 0.00000 -0.00003 0.00001 -0.00001 2.65043 R40 2.62171 -0.00000 0.00001 -0.00001 -0.00000 2.62171 R41 2.04618 0.00000 0.00001 -0.00000 0.00001 2.04619 R42 2.04372 -0.00000 -0.00000 0.00000 0.00000 2.04372 R43 2.64336 -0.00001 -0.00003 0.00000 -0.00002 2.64333 R44 2.63828 0.00001 0.00008 -0.00003 0.00005 2.63833 R45 2.61562 0.00001 -0.00000 0.00002 0.00002 2.61564 R46 2.04138 -0.00000 -0.00002 0.00000 -0.00002 2.04136 R47 2.61551 -0.00001 -0.00010 0.00005 -0.00005 2.61546 R48 2.63102 0.00000 0.00009 -0.00005 0.00004 2.63106 R49 2.04495 0.00000 -0.00002 0.00001 -0.00001 2.04494 R50 2.61634 -0.00001 -0.00006 0.00002 -0.00004 2.61630 R51 2.04554 -0.00000 0.00001 -0.00000 0.00000 2.04555 A1 1.55954 0.00001 0.00004 -0.00001 0.00003 1.55957 A2 1.87261 0.00001 -0.00009 0.00015 0.00005 1.87267 A3 1.90612 -0.00001 -0.00003 0.00001 -0.00002 1.90610 A4 2.11726 0.00000 0.00005 -0.00008 -0.00003 2.11723 A5 2.25977 0.00001 -0.00002 0.00006 0.00004 2.25981 A6 1.79533 0.00001 0.00006 -0.00002 0.00004 1.79537 A7 1.79318 0.00002 0.00007 -0.00002 0.00006 1.79324 A8 1.96700 -0.00001 -0.00001 -0.00002 -0.00003 1.96697 A9 2.00212 -0.00002 -0.00008 0.00003 -0.00005 2.00207 A10 2.12605 0.00000 -0.00002 -0.00001 -0.00003 2.12602 A11 2.15499 0.00001 0.00010 -0.00001 0.00009 2.15507 A12 1.92801 -0.00000 -0.00002 -0.00000 -0.00002 1.92799 A13 2.15045 0.00000 0.00021 -0.00011 0.00010 2.15055 A14 2.20467 0.00000 -0.00019 0.00011 -0.00008 2.20459 A15 1.98770 -0.00001 -0.00002 -0.00001 -0.00004 1.98767 A16 1.89052 0.00001 0.00004 0.00006 0.00010 1.89061 A17 1.85576 0.00000 -0.00005 -0.00001 -0.00006 1.85570 A18 1.92799 0.00000 0.00008 -0.00002 0.00006 1.92805 A19 1.90791 -0.00000 -0.00007 -0.00001 -0.00007 1.90784 A20 1.89048 -0.00000 0.00001 -0.00000 0.00001 1.89050 A21 1.91423 -0.00001 -0.00012 0.00000 -0.00012 1.91411 A22 1.92419 0.00000 0.00011 -0.00003 0.00007 1.92427 A23 1.86719 0.00001 -0.00010 0.00017 0.00007 1.86726 A24 1.89977 0.00001 0.00005 -0.00001 0.00004 1.89981 A25 1.92522 -0.00000 0.00011 -0.00010 0.00001 1.92523 A26 1.93321 -0.00001 -0.00004 -0.00004 -0.00008 1.93313 A27 1.96046 -0.00000 0.00008 -0.00006 0.00002 1.96048 A28 1.93493 0.00001 0.00014 -0.00006 0.00008 1.93502 A29 1.87854 0.00000 -0.00012 0.00010 -0.00002 1.87853 A30 1.91328 -0.00000 -0.00020 0.00012 -0.00007 1.91321 A31 1.89232 -0.00000 0.00004 -0.00006 -0.00003 1.89229 A32 1.88185 -0.00000 0.00006 -0.00005 0.00001 1.88186 A33 1.93598 -0.00000 -0.00013 0.00008 -0.00005 1.93593 A34 1.91801 -0.00000 0.00006 -0.00006 -0.00000 1.91801 A35 1.93325 0.00000 0.00009 -0.00005 0.00004 1.93330 A36 1.89233 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0.00023 -0.00002 -1.08339 D62 0.99996 0.00000 -0.00010 0.00015 0.00005 1.00002 D63 2.32465 -0.00000 -0.00066 -0.00021 -0.00087 2.32379 D64 -0.84377 -0.00000 -0.00073 -0.00015 -0.00089 -0.84465 D65 -1.78429 -0.00000 -0.00059 -0.00024 -0.00083 -1.78512 D66 1.33047 -0.00001 -0.00067 -0.00018 -0.00085 1.32962 D67 0.27243 -0.00001 -0.00063 -0.00027 -0.00090 0.27154 D68 -2.89598 -0.00001 -0.00071 -0.00021 -0.00092 -2.89690 D69 -0.00956 -0.00000 -0.00007 0.00003 -0.00004 -0.00960 D70 -3.13666 0.00000 0.00001 -0.00002 -0.00001 -3.13667 D71 3.11572 -0.00000 -0.00012 0.00007 -0.00006 3.11566 D72 -0.01138 -0.00000 -0.00005 0.00002 -0.00003 -0.01141 D73 2.94126 0.00000 0.00054 -0.00001 0.00053 2.94179 D74 -0.20356 0.00000 0.00053 -0.00000 0.00053 -0.20303 D75 -0.21561 -0.00000 0.00046 0.00005 0.00051 -0.21510 D76 2.92276 -0.00000 0.00045 0.00005 0.00050 2.92326 D77 3.13187 -0.00000 0.00003 -0.00006 -0.00002 3.13184 D78 -0.02136 -0.00000 0.00003 -0.00003 0.00000 -0.02135 D79 -0.00655 -0.00000 0.00005 -0.00006 -0.00002 -0.00657 D80 3.12341 0.00000 0.00005 -0.00003 0.00001 3.12342 D81 -3.13341 0.00000 -0.00005 0.00007 0.00002 -3.13339 D82 0.00100 0.00000 -0.00007 0.00008 0.00002 0.00101 D83 0.00504 0.00000 -0.00006 0.00007 0.00001 0.00505 D84 3.13945 0.00000 -0.00008 0.00009 0.00001 3.13946 D85 0.00391 0.00000 -0.00000 0.00000 0.00000 0.00392 D86 3.13901 0.00000 0.00001 0.00002 0.00003 3.13904 D87 -3.12624 -0.00000 -0.00000 -0.00002 -0.00003 -3.12627 D88 0.00886 0.00000 0.00001 -0.00000 0.00000 0.00886 D89 3.14022 0.00000 -0.00003 0.00007 0.00004 3.14026 D90 0.00035 -0.00000 -0.00003 0.00004 0.00001 0.00036 D91 0.00511 -0.00000 -0.00004 0.00005 0.00001 0.00512 D92 -3.13476 -0.00000 -0.00004 0.00003 -0.00002 -3.13478 D93 3.14148 -0.00000 0.00002 -0.00006 -0.00004 3.14144 D94 0.00211 -0.00000 -0.00002 -0.00002 -0.00004 0.00206 D95 -0.00183 0.00000 0.00002 -0.00003 -0.00002 -0.00185 D96 -3.14120 0.00000 -0.00002 0.00000 -0.00002 -3.14122 D97 -0.00092 -0.00000 0.00003 -0.00002 0.00000 -0.00091 D98 -3.13532 0.00000 0.00005 -0.00004 0.00001 -3.13531 D99 3.13845 -0.00000 0.00007 -0.00006 0.00000 3.13846 D100 0.00405 0.00000 0.00009 -0.00008 0.00001 0.00406 D101 -3.13319 -0.00000 -0.00010 0.00005 -0.00005 -3.13324 D102 0.01080 -0.00000 -0.00018 0.00008 -0.00010 0.01070 D103 -0.00074 -0.00000 -0.00004 0.00005 0.00000 -0.00074 D104 -3.13994 -0.00000 -0.00013 0.00008 -0.00005 -3.13999 D105 -0.00648 0.00000 0.00005 -0.00000 0.00004 -0.00644 D106 3.13452 0.00000 0.00012 -0.00008 0.00004 3.13456 D107 -3.13865 0.00000 -0.00001 -0.00000 -0.00001 -3.13866 D108 0.00235 0.00000 0.00007 -0.00008 -0.00002 0.00234 D109 3.14067 0.00000 0.00001 0.00000 0.00001 3.14068 D110 -0.00110 0.00000 0.00000 0.00002 0.00002 -0.00108 D111 -0.00333 0.00000 0.00009 -0.00004 0.00006 -0.00327 D112 3.13809 0.00000 0.00009 -0.00002 0.00007 3.13816 D113 -3.14038 -0.00000 0.00001 -0.00003 -0.00002 -3.14039 D114 0.00106 -0.00000 0.00001 -0.00000 0.00001 0.00107 D115 0.00139 0.00000 0.00002 -0.00005 -0.00003 0.00136 D116 -3.14036 -0.00000 0.00001 -0.00002 -0.00001 -3.14036 D117 0.00017 -0.00000 0.00000 0.00001 0.00001 0.00019 D118 -3.14094 -0.00000 0.00003 0.00000 0.00003 -3.14090 D119 -3.14126 -0.00000 0.00001 -0.00002 -0.00001 -3.14127 D120 0.00081 0.00000 0.00003 -0.00002 0.00001 0.00082 D121 3.13892 0.00000 0.00003 -0.00003 0.00000 3.13892 D122 -0.00210 0.00000 -0.00004 0.00005 0.00001 -0.00209 D123 -0.00315 -0.00000 0.00000 -0.00002 -0.00002 -0.00316 D124 3.13902 -0.00000 -0.00007 0.00006 -0.00001 3.13901 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.004645 0.001800 NO RMS Displacement 0.000911 0.001200 YES Predicted change in Energy=-5.150965D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.935469 8.077476 6.764896 2 9 0 -1.991262 10.803764 2.726565 3 9 0 2.427089 9.271942 -0.054451 4 8 0 1.111605 8.452252 4.494028 5 7 0 1.109995 11.300207 5.052288 6 7 0 2.127522 11.112784 5.935841 7 7 0 2.621874 12.799379 4.515356 8 7 0 -0.482150 7.375939 6.522082 9 7 0 3.724900 4.030629 11.956626 10 6 0 3.006190 12.030537 5.571837 11 6 0 1.426783 12.311922 4.218712 12 6 0 -0.094159 10.481961 5.099865 13 6 0 -0.038106 9.220016 4.180765 14 6 0 -1.342459 8.366377 4.408129 15 6 0 -1.404416 7.133411 3.483461 16 6 0 -1.452998 7.925885 5.849057 17 6 0 -2.152766 7.345812 8.115981 18 6 0 -0.849992 7.042288 7.814505 19 6 0 2.954451 4.540200 11.260201 20 6 0 0.129280 6.404710 8.711869 21 6 0 -0.123897 6.268855 10.087378 22 6 0 0.795530 5.658120 10.925058 23 6 0 2.002751 5.169077 10.400580 24 6 0 2.270512 5.302614 9.030322 25 6 0 1.341760 5.914298 8.200865 26 6 0 0.088848 9.637351 2.711258 27 6 0 1.210848 9.263260 1.964406 28 6 0 1.320531 9.653616 0.640989 29 6 0 0.359082 10.411586 -0.004509 30 6 0 -0.763746 10.792373 0.725386 31 6 0 -0.872693 10.403472 2.049656 32 1 0 3.947348 12.153058 6.086311 33 1 0 0.771494 12.659605 3.435699 34 1 0 0.927868 7.982193 5.329637 35 1 0 -2.198268 9.005698 4.187893 36 1 0 -2.695635 7.174016 9.031337 37 1 0 -1.041812 6.651575 10.515090 38 1 0 0.587554 5.562798 11.983250 39 1 0 3.200096 4.926552 8.621787 40 1 0 1.551349 6.009111 7.144123 41 1 0 1.987238 8.668641 2.423288 42 1 0 0.481852 10.695497 -1.041495 43 1 0 -1.551053 11.384918 0.277335 44 1 0 -0.944615 11.108578 4.834970 45 1 0 -0.209994 10.168059 6.135572 46 1 0 -0.545438 6.480869 3.646225 47 1 0 -2.313604 6.563556 3.684575 48 1 0 -1.419178 7.436174 2.435360 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.963093 0.000000 3 F 8.757127 5.440804 0.000000 4 O 4.655761 4.275665 4.805314 0.000000 5 N 5.448376 3.908099 5.650431 2.902155 0.000000 6 N 5.961066 5.230614 6.273917 3.192075 1.360572 7 N 7.631569 5.335098 5.776148 4.602052 2.195812 8 N 2.563179 5.332293 7.437021 2.794908 4.482756 9 N 9.364376 12.796245 13.168965 9.059273 10.361195 10 C 7.235564 5.880056 6.292878 4.189898 2.097348 11 C 6.591117 4.022943 5.338727 3.882291 1.348618 12 C 4.077611 3.055341 5.864112 2.437340 1.456633 13 C 4.046954 2.904784 4.900708 1.417544 2.530787 14 C 2.859283 3.031412 5.911358 2.457068 3.877735 15 C 3.742085 3.793253 5.636538 3.015120 5.113284 16 C 1.749132 4.280405 7.191547 2.947941 4.311592 17 C 1.724351 6.405414 9.562479 4.999888 5.972359 18 C 2.553919 6.429489 8.810850 4.106268 5.440705 19 C 8.210435 11.683974 12.275538 8.030027 9.361512 20 C 3.997691 7.724781 9.505225 4.790363 6.190333 21 C 4.713271 8.844999 10.880383 6.130192 7.224204 22 C 6.089383 10.072693 11.673530 7.018919 8.149936 23 C 6.786973 10.324357 11.239272 6.816212 8.184864 24 C 6.319355 9.389500 9.915300 5.642805 7.289902 25 C 5.003602 8.061257 8.977859 4.498314 6.243017 26 C 5.292606 2.384870 3.640061 2.372501 3.047664 27 C 6.453118 3.634218 2.356926 2.658302 3.700587 28 C 7.622335 4.079270 1.361536 4.041390 4.713295 29 C 7.882067 3.624457 2.361765 4.964082 5.188903 30 C 6.968697 2.347689 3.619569 4.816199 4.742456 31 C 5.647902 1.367347 4.073841 3.704005 3.708233 32 H 8.027703 6.955255 6.951329 4.926740 3.138014 33 H 6.769123 3.402916 5.137938 4.351730 2.139137 34 H 4.122429 4.822713 5.735809 0.976195 3.334563 35 H 2.836548 2.326235 6.281902 3.369760 4.117834 36 H 2.451635 7.308991 10.639319 6.059384 6.880487 37 H 4.436562 8.877120 11.428683 6.643255 7.488809 38 H 6.779861 10.945512 12.729803 8.044379 9.012716 39 H 7.142935 9.810476 9.734323 5.816420 7.598244 40 H 4.955148 7.419812 7.951883 3.631160 5.706686 41 H 6.590302 4.525393 2.587784 2.258654 3.821824 42 H 8.914699 4.508469 2.604748 6.005892 6.155845 43 H 7.412437 2.555435 4.516676 5.785393 5.467040 44 H 4.108004 2.373552 6.216755 3.376440 2.074939 45 H 3.492105 3.898507 6.787754 2.717588 2.048813 46 H 4.241168 4.650118 5.506451 2.711256 5.286160 47 H 3.488130 4.359019 6.617388 3.994301 6.002294 48 H 4.631985 3.428227 4.935887 3.416927 5.308087 6 7 8 9 10 6 N 0.000000 7 N 2.259816 0.000000 8 N 4.595441 6.563202 0.000000 9 N 9.431775 11.553361 7.643601 0.000000 10 C 1.321676 1.361972 5.893791 10.260634 0.000000 11 C 2.208507 1.324332 5.771782 11.564448 2.098726 12 C 2.456148 3.617860 3.438112 10.159727 3.497572 13 C 3.369393 4.472056 3.013231 10.077398 4.370566 14 C 4.681605 5.948020 2.487950 10.072568 5.804398 15 C 5.858683 7.027020 3.184747 10.379386 6.913509 16 C 4.794162 6.491093 1.303054 8.904271 6.067074 17 C 6.104421 8.093398 2.309195 7.764531 7.418501 18 C 5.381813 7.488814 1.384553 6.867088 6.691960 19 C 8.498910 10.668533 6.503954 1.156832 9.405600 20 C 5.819387 8.044597 2.472306 5.393810 7.055944 21 C 6.765189 9.013014 3.750375 4.828766 7.961440 22 C 7.511314 9.768182 4.895872 3.506289 8.611138 23 C 7.434858 9.656122 5.107614 2.585176 8.450047 24 C 6.584400 8.758416 4.262287 3.506628 7.600480 25 C 5.724684 7.913659 2.877734 4.830455 6.862251 26 C 4.090359 4.435021 4.467931 11.407587 4.735096 27 C 4.475861 4.582846 5.215423 11.556182 4.888214 28 C 5.551204 5.157523 6.559324 12.862449 5.727518 29 C 6.237534 5.590256 7.247015 13.968325 6.381522 30 C 5.967491 5.463915 6.734464 13.856763 6.263670 31 C 4.960530 4.902249 5.414894 12.645119 5.486240 32 H 2.101566 2.154650 6.529259 10.024167 1.079572 33 H 3.237620 2.146882 6.246160 12.481507 3.154786 34 H 3.406942 5.170879 1.943611 8.207023 4.557102 35 H 5.119336 6.142720 3.324096 10.963049 6.176677 36 H 6.954051 8.961846 3.352110 7.724083 8.250136 37 H 7.135586 9.338892 4.096589 5.627515 8.351965 38 H 8.351347 10.596037 5.852871 3.491588 9.422721 39 H 6.828922 8.898231 4.895629 3.492743 7.733460 40 H 5.276305 7.359632 2.527899 5.639051 6.391105 41 H 4.281535 4.673597 4.956720 10.743145 4.717412 42 H 7.180918 6.315426 8.316036 14.962919 7.203525 43 H 6.754603 6.113496 7.497422 14.775895 7.015485 44 H 3.263428 3.959899 4.122235 11.073379 4.123329 45 H 2.529106 4.191470 2.831854 9.329314 3.759050 46 H 5.817361 7.121153 3.012591 9.659307 6.864463 47 H 6.744425 7.995913 3.473563 10.550170 7.858107 48 H 6.192731 7.029968 4.193202 11.345209 7.108414 11 12 13 14 15 11 C 0.000000 12 C 2.537411 0.000000 13 C 3.421581 1.562175 0.000000 14 C 4.824096 2.551949 1.575351 0.000000 15 C 5.947542 3.942375 2.589779 1.542418 0.000000 16 C 5.494405 2.990193 2.541632 1.510802 2.495279 17 C 7.257005 4.813549 4.844621 3.930181 4.697381 18 C 6.773660 4.446560 4.313435 3.687700 4.367337 19 C 10.597924 9.085609 8.998583 8.947287 9.284512 20 C 7.534396 5.451648 5.337122 4.953416 5.497225 21 C 8.565308 6.528891 6.603392 6.175626 6.782249 22 C 9.468190 7.615370 7.672518 7.374009 7.898963 23 C 9.464009 7.792391 7.698137 7.571171 7.957006 24 C 8.543645 6.918511 6.647854 6.618524 6.901057 25 C 7.536203 5.704525 5.384515 5.253814 5.592998 26 C 3.349002 2.540138 1.532885 2.558004 3.015933 27 C 3.797745 3.608238 2.544407 3.646307 3.699106 28 C 4.458473 4.750693 3.816271 4.789556 4.675085 29 C 4.752564 5.124941 4.369682 5.152620 5.101205 30 C 4.394403 4.436302 3.865037 4.447805 4.626601 31 C 3.692503 3.148977 2.576574 3.151640 3.609962 32 H 3.141085 4.483238 5.302611 6.718430 7.785439 33 H 1.078609 2.874185 3.611281 4.883260 5.939334 34 H 4.497735 2.710382 1.945564 2.480152 3.093274 35 H 4.906430 2.727328 2.170779 1.090709 2.152181 36 H 8.158048 5.759048 5.897170 4.962545 5.696299 37 H 8.819176 6.700341 6.908545 6.350268 7.057440 38 H 10.321968 8.487867 8.639761 8.304665 8.870242 39 H 8.779259 7.356535 6.974414 7.086755 7.243904 40 H 6.949746 5.185854 4.649492 4.627795 4.837463 41 H 4.100141 3.845050 2.737656 3.888166 3.870945 42 H 5.583502 6.172009 5.451550 6.200912 6.059842 43 H 5.026061 5.118072 4.713022 5.120406 5.326918 44 H 2.729713 1.089079 2.194631 2.803594 4.223736 45 H 3.309008 1.088412 2.179357 2.740911 4.203501 46 H 6.182117 4.280824 2.836555 2.184234 1.090938 47 H 6.878917 4.720474 3.532828 2.171823 1.091697 48 H 5.920537 4.258178 2.852349 2.182425 1.091054 16 17 18 19 20 16 C 0.000000 17 C 2.442357 0.000000 18 C 2.237710 1.371216 0.000000 19 C 7.756865 6.621272 5.710259 0.000000 20 C 3.607392 2.539387 1.473344 4.236978 0.000000 21 C 4.740846 3.026970 2.508259 3.720214 1.405197 22 C 5.997035 4.408136 3.781429 2.454181 2.428887 23 C 6.344964 5.217843 4.281922 1.428344 2.808635 24 C 5.555766 4.957425 3.773887 2.453856 2.429178 25 C 4.169911 3.777321 2.495078 3.721351 1.404186 26 C 3.892581 6.283870 5.801629 10.357464 6.816079 27 C 4.896443 7.268589 6.588128 10.571625 7.407385 28 C 6.148292 8.559513 7.936595 11.898924 8.781434 29 C 6.612607 9.036079 8.599477 12.965447 9.595995 30 C 5.911330 8.272187 8.020361 12.802226 9.156036 31 C 4.572815 6.912900 6.673197 11.569751 7.834484 32 H 6.862144 8.027488 7.219494 9.258001 7.383407 33 H 5.760275 7.661119 7.304615 11.485333 8.208174 34 H 2.437518 4.202262 3.196682 7.150242 3.816503 35 H 2.116811 4.264642 4.338795 9.823886 5.713928 36 H 3.498051 1.078005 2.214594 6.620294 2.945171 37 H 4.854360 2.733479 2.735437 4.580744 2.164256 38 H 6.883049 5.064016 4.651222 2.677817 3.408924 39 H 6.191552 5.895913 4.640178 2.677843 3.409249 40 H 3.791744 4.056076 2.698761 4.590043 2.153279 41 H 4.911497 7.162142 6.305563 9.801559 6.937121 42 H 7.674249 10.100543 9.672046 13.976164 10.661298 43 H 6.558857 8.838598 8.726903 13.703032 9.938176 44 H 3.378811 5.136446 5.041954 9.981478 6.189505 45 H 2.579631 3.957457 3.605393 8.243078 4.573315 46 H 2.786431 4.828079 4.216930 8.601631 5.110948 47 H 2.698437 4.502795 4.407683 9.446507 5.591655 48 H 3.448809 5.728505 5.423496 10.266115 6.546465 21 22 23 24 25 21 C 0.000000 22 C 1.385660 0.000000 23 C 2.414589 1.404144 0.000000 24 C 2.790015 2.427340 1.402546 0.000000 25 C 2.415118 2.790201 2.414749 1.387349 0.000000 26 C 8.111669 9.154244 9.096933 7.967445 6.750311 27 C 8.759605 9.667616 9.410552 8.169258 7.079979 28 C 10.137911 11.045437 10.762255 9.498136 8.434138 29 C 10.919783 11.926498 11.766539 10.553830 9.408476 30 C 10.417222 11.524982 11.527548 10.407504 9.171236 31 C 9.069770 10.201671 10.266695 9.199358 7.930565 32 H 8.198012 8.690894 8.436253 7.642483 7.083964 33 H 9.267590 10.252408 10.302115 9.363342 8.278356 34 H 5.165059 6.060327 5.897751 4.762133 3.562506 35 H 6.826217 8.096820 8.424115 7.558568 6.180008 36 H 2.923760 4.251159 5.288614 5.307048 4.310119 37 H 1.082580 2.128580 3.388256 3.872431 3.403033 38 H 2.144531 1.082641 2.159315 3.408787 3.872830 39 H 3.872811 3.409133 2.157907 1.082797 2.146212 40 H 3.396567 3.871683 3.393219 2.138710 1.081490 41 H 8.303863 9.097445 8.711165 7.420464 6.432997 42 H 11.992243 12.987376 12.797482 11.563909 10.441289 43 H 11.155617 12.315708 12.399447 11.323143 10.053774 44 H 7.189178 8.356122 8.656828 7.851576 6.598280 45 H 5.552294 6.655059 6.933712 6.181023 4.976732 46 H 6.458412 7.446913 7.337260 6.189213 4.962586 47 H 6.773297 7.931654 8.104334 7.154098 5.846375 48 H 7.848169 8.952172 8.960695 7.852351 6.571144 26 27 28 29 30 26 C 0.000000 27 C 1.398791 0.000000 28 C 2.409009 1.384139 0.000000 29 C 2.836875 2.433266 1.384042 0.000000 30 C 2.450445 2.787898 2.376574 1.392296 0.000000 31 C 1.396144 2.376656 2.712353 2.395188 1.384487 32 H 5.710323 5.729701 6.542088 7.280555 7.265356 33 H 3.181956 3.727318 4.140993 4.130219 3.631710 34 H 3.209269 3.611923 4.993121 5.888852 5.653123 35 H 2.794698 4.078272 5.038083 5.108111 4.151990 36 H 7.332445 8.340686 9.626834 10.072719 9.263559 37 H 8.431669 9.220064 10.587294 11.258870 10.633055 38 H 10.140046 10.698558 12.079691 12.933264 12.486552 39 H 8.173484 8.190535 9.464197 10.609898 10.605331 40 H 5.912134 6.126573 7.458314 8.479754 8.333034 41 H 2.150631 1.080243 2.142723 3.403373 3.867948 42 H 3.918836 3.408545 2.149337 1.082135 2.163970 43 H 3.415735 3.869850 3.372781 2.162274 1.082456 44 H 2.782571 4.036255 4.983701 5.060235 4.125698 45 H 3.478057 4.498453 5.726919 6.171203 5.474169 46 H 3.352590 3.695234 4.751800 5.440271 5.212296 47 H 4.020862 4.761212 5.658517 5.963214 5.389040 48 H 2.682433 3.236831 3.955102 4.238897 3.823307 31 32 33 34 35 31 C 0.000000 32 H 6.525982 0.000000 33 H 3.116826 4.167540 0.000000 34 H 4.456780 5.204414 5.048726 0.000000 35 H 2.878017 7.160898 4.768262 3.481934 0.000000 36 H 7.905465 8.808703 8.568770 5.242662 5.202055 37 H 9.261151 8.647087 9.460565 5.704307 6.849286 38 H 11.146333 9.460107 11.111216 7.088008 8.965599 39 H 9.475081 7.694764 9.622563 5.033708 8.089572 40 H 7.151223 6.678912 7.654388 2.752116 5.637239 41 H 3.365775 5.422263 4.293112 3.168649 4.554767 42 H 3.387518 8.058521 4.897640 6.939183 6.114324 43 H 2.136476 8.035338 4.122416 6.576423 4.622990 44 H 2.874078 5.156365 2.703455 3.677658 2.532283 45 H 4.145998 4.607184 3.802687 2.592734 3.016251 46 H 4.247698 7.636286 6.321029 2.694156 3.065944 47 H 4.415216 8.729856 6.836781 3.902038 2.496134 48 H 3.041755 8.023593 5.751866 3.766112 2.478257 36 37 38 39 40 36 H 0.000000 37 H 2.282455 0.000000 38 H 4.699909 2.448625 0.000000 39 H 6.322852 4.955208 4.304604 0.000000 40 H 4.791185 4.301240 4.954316 2.464505 0.000000 41 H 8.235867 8.872484 10.148806 7.341365 5.435935 42 H 11.133696 12.338133 13.999991 11.577935 9.492648 43 H 9.781324 11.290504 13.247610 11.572112 9.256186 44 H 6.013015 7.220671 9.176118 8.350811 6.129159 45 H 4.850583 5.677831 7.485977 6.729292 4.627781 46 H 5.839796 6.888892 8.463599 6.418811 4.105406 47 H 5.395042 6.948464 8.847952 7.580022 5.216680 48 H 6.723464 8.126502 9.934723 8.118360 5.747433 41 42 43 44 45 41 H 0.000000 42 H 4.287079 0.000000 43 H 4.950028 2.519389 0.000000 44 H 4.512789 6.061211 4.606100 0.000000 45 H 4.566961 7.229601 6.131730 1.765166 0.000000 46 H 3.563196 6.386950 6.034101 4.794595 4.461472 47 H 4.951713 6.871917 5.952839 4.884134 4.839938 48 H 3.622540 5.130850 4.501893 4.412470 4.755722 46 47 48 46 H 0.000000 47 H 1.770514 0.000000 48 H 1.772632 1.766916 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): 0.2257107 0.0705669 0.0648327 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 3100.7444912806 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.01D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.27D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-74642.chk" B after Tr= -0.001733 0.000355 -0.000220 Rot= 1.000000 -0.000009 -0.000022 0.000038 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= 41270043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2154. Iteration 1 A*A^-1 deviation from orthogonality is 2.01D-15 for 2764 2748. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1132. Iteration 1 A^-1*A deviation from orthogonality is 3.29D-15 for 2996 2773. Error on total polarization charges = 0.02176 SCF Done: E(RB3LYP) = -1795.82639191 A.U. after 9 cycles NFock= 9 Conv=0.47D-08 -V/T= 2.0034 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000005672 0.000003069 -0.000002175 2 9 -0.000004938 0.000003448 -0.000000498 3 9 -0.000016585 0.000004462 0.000010167 4 8 -0.000003341 0.000007640 0.000003920 5 7 0.000000300 0.000003968 0.000006463 6 7 -0.000002410 -0.000006328 -0.000001988 7 7 -0.000009431 0.000009393 0.000006569 8 7 0.000014963 -0.000008258 0.000007239 9 7 0.000007233 -0.000014644 0.000007616 10 6 0.000002827 -0.000004681 -0.000001143 11 6 0.000025700 -0.000000479 -0.000019969 12 6 -0.000004121 0.000010870 0.000005869 13 6 0.000013673 0.000003982 0.000004917 14 6 -0.000020924 -0.000008170 -0.000000148 15 6 0.000009370 0.000000732 -0.000002273 16 6 -0.000021539 0.000015659 -0.000002520 17 6 0.000002344 -0.000001005 0.000004844 18 6 -0.000002429 0.000006092 -0.000013311 19 6 -0.000008107 0.000016719 -0.000016355 20 6 -0.000002050 -0.000000551 0.000005089 21 6 -0.000002338 0.000001138 0.000005134 22 6 -0.000002294 -0.000002668 0.000008756 23 6 -0.000000161 -0.000006731 -0.000001141 24 6 0.000007968 -0.000005910 -0.000004066 25 6 0.000006957 -0.000004406 -0.000005003 26 6 0.000000807 -0.000002430 -0.000001095 27 6 -0.000013745 0.000005811 0.000007031 28 6 0.000031145 -0.000009272 -0.000018436 29 6 -0.000016685 0.000003034 0.000009871 30 6 -0.000000167 0.000002664 -0.000003673 31 6 0.000006620 -0.000002234 0.000003743 32 1 0.000000758 -0.000003139 -0.000000818 33 1 -0.000000477 -0.000004367 0.000003732 34 1 -0.000001109 -0.000002191 -0.000010114 35 1 -0.000000706 -0.000007818 0.000002263 36 1 0.000001104 0.000000703 -0.000000047 37 1 0.000001186 -0.000000508 -0.000000973 38 1 -0.000000424 -0.000000442 -0.000001858 39 1 -0.000001625 -0.000001708 -0.000002769 40 1 -0.000001969 -0.000000379 0.000000835 41 1 0.000001942 -0.000003286 -0.000000063 42 1 -0.000000064 0.000001493 -0.000001558 43 1 0.000001556 0.000001754 0.000000944 44 1 0.000001525 -0.000004196 0.000009081 45 1 0.000003344 -0.000002560 -0.000004217 46 1 -0.000004779 -0.000001039 -0.000001560 47 1 -0.000001703 0.000004166 0.000001414 48 1 -0.000002876 0.000002602 0.000002273 ------------------------------------------------------------------- Cartesian Forces: Max 0.000031145 RMS 0.000007572 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000018878 RMS 0.000004076 Search for a local minimum. Step number 17 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 DE= -8.05D-08 DEPred=-5.15D-08 R= 1.56D+00 Trust test= 1.56D+00 RLast= 4.25D-03 DXMaxT set to 4.23D-01 ITU= 0 0 0 0 1 1 1 1 1 0 1 0 1 0 -1 1 0 Eigenvalues --- 0.00119 0.00189 0.00233 0.00343 0.00410 Eigenvalues --- 0.00746 0.00852 0.01240 0.01515 0.01591 Eigenvalues --- 0.01762 0.01834 0.01911 0.02038 0.02055 Eigenvalues --- 0.02113 0.02121 0.02146 0.02157 0.02158 Eigenvalues --- 0.02162 0.02189 0.02194 0.02204 0.02228 Eigenvalues --- 0.02236 0.02247 0.02260 0.02273 0.02285 Eigenvalues --- 0.02337 0.02457 0.02475 0.02672 0.02832 Eigenvalues --- 0.03787 0.04345 0.04489 0.04969 0.05131 Eigenvalues --- 0.05403 0.05486 0.05635 0.05939 0.06022 Eigenvalues --- 0.06985 0.08102 0.08590 0.09733 0.12848 Eigenvalues --- 0.15677 0.15870 0.15941 0.15997 0.16000 Eigenvalues --- 0.16000 0.16001 0.16001 0.16004 0.16006 Eigenvalues --- 0.16024 0.16132 0.16389 0.16961 0.17813 Eigenvalues --- 0.18333 0.19496 0.21135 0.22029 0.22242 Eigenvalues --- 0.22386 0.22946 0.23023 0.23544 0.23588 Eigenvalues --- 0.24231 0.24459 0.24717 0.24903 0.24973 Eigenvalues --- 0.25056 0.25122 0.25255 0.25682 0.26413 Eigenvalues --- 0.27160 0.27766 0.28269 0.28468 0.29338 Eigenvalues --- 0.30213 0.32145 0.34133 0.34596 0.34715 Eigenvalues --- 0.34789 0.34860 0.35040 0.35242 0.35556 Eigenvalues --- 0.35640 0.35650 0.35675 0.35697 0.35776 Eigenvalues --- 0.35819 0.36040 0.36141 0.36246 0.37042 Eigenvalues --- 0.37456 0.38024 0.41336 0.41482 0.42167 Eigenvalues --- 0.42657 0.43071 0.43972 0.45192 0.45984 Eigenvalues --- 0.46307 0.46401 0.46689 0.47007 0.47110 Eigenvalues --- 0.48032 0.48378 0.48796 0.49358 0.50818 Eigenvalues --- 0.51416 0.52925 0.53967 0.54391 0.59427 Eigenvalues --- 0.63555 0.67292 1.33079 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-5.07799500D-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: 1.78223 -0.91855 0.22345 -0.08713 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00062484 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30538 -0.00001 -0.00009 -0.00000 -0.00009 3.30529 R2 3.25855 0.00000 0.00002 0.00000 0.00002 3.25857 R3 2.58391 0.00000 -0.00000 0.00000 0.00000 2.58391 R4 2.57293 -0.00002 0.00004 -0.00003 0.00001 2.57294 R5 2.67877 -0.00001 0.00003 -0.00003 0.00000 2.67877 R6 1.84474 -0.00001 -0.00001 -0.00000 -0.00002 1.84473 R7 2.57111 -0.00001 0.00001 -0.00001 0.00000 2.57111 R8 2.54852 0.00001 -0.00002 0.00001 -0.00001 2.54851 R9 2.75264 0.00001 -0.00002 0.00001 -0.00001 2.75263 R10 2.49761 0.00000 0.00003 -0.00001 0.00002 2.49763 R11 2.57375 0.00000 -0.00005 0.00001 -0.00004 2.57372 R12 2.50262 -0.00001 0.00003 -0.00001 0.00002 2.50264 R13 2.46242 0.00002 0.00003 0.00001 0.00004 2.46245 R14 2.61643 -0.00000 -0.00001 -0.00000 -0.00001 2.61641 R15 2.18610 0.00002 -0.00001 0.00001 -0.00000 2.18609 R16 2.04009 -0.00000 0.00001 -0.00000 0.00000 2.04010 R17 2.03827 -0.00000 -0.00000 -0.00000 -0.00000 2.03827 R18 2.95208 0.00000 -0.00001 0.00001 0.00000 2.95209 R19 2.05806 -0.00001 0.00001 -0.00001 -0.00000 2.05806 R20 2.05680 -0.00000 -0.00000 -0.00000 -0.00000 2.05680 R21 2.97698 0.00002 -0.00008 0.00004 -0.00004 2.97694 R22 2.89673 -0.00000 0.00006 -0.00005 0.00001 2.89675 R23 2.91475 -0.00000 0.00002 -0.00001 0.00001 2.91476 R24 2.85500 -0.00001 0.00002 -0.00002 -0.00000 2.85500 R25 2.06114 -0.00001 0.00001 -0.00001 0.00000 2.06114 R26 2.06157 -0.00000 0.00000 -0.00000 0.00000 2.06157 R27 2.06301 -0.00000 -0.00001 0.00000 -0.00000 2.06300 R28 2.06179 -0.00000 0.00000 -0.00000 -0.00000 2.06179 R29 2.59122 -0.00000 0.00000 -0.00000 0.00000 2.59122 R30 2.03713 -0.00000 -0.00000 -0.00000 -0.00000 2.03713 R31 2.78422 0.00001 -0.00000 0.00001 0.00001 2.78423 R32 2.69918 -0.00001 0.00001 -0.00000 0.00000 2.69918 R33 2.65544 0.00001 0.00001 -0.00000 0.00001 2.65544 R34 2.65353 0.00001 -0.00001 0.00001 -0.00000 2.65353 R35 2.61852 0.00000 -0.00002 0.00001 -0.00001 2.61851 R36 2.04578 -0.00000 0.00000 0.00000 0.00001 2.04578 R37 2.65345 0.00001 0.00001 -0.00000 0.00001 2.65346 R38 2.04589 -0.00000 0.00001 -0.00000 0.00000 2.04590 R39 2.65043 0.00000 -0.00001 0.00000 -0.00001 2.65042 R40 2.62171 0.00000 -0.00000 0.00000 -0.00000 2.62171 R41 2.04619 -0.00000 0.00001 -0.00000 0.00000 2.04619 R42 2.04372 -0.00000 -0.00000 -0.00000 -0.00000 2.04372 R43 2.64333 -0.00000 -0.00002 -0.00000 -0.00002 2.64331 R44 2.63833 -0.00000 0.00003 -0.00000 0.00003 2.63836 R45 2.61564 0.00000 0.00002 -0.00000 0.00001 2.61566 R46 2.04136 0.00000 -0.00001 0.00001 0.00000 2.04137 R47 2.61546 0.00001 -0.00003 0.00002 -0.00002 2.61544 R48 2.63106 -0.00000 0.00003 -0.00001 0.00002 2.63108 R49 2.04494 0.00000 -0.00000 0.00000 -0.00000 2.04494 R50 2.61630 0.00000 -0.00003 0.00001 -0.00002 2.61628 R51 2.04555 -0.00000 0.00000 -0.00000 0.00000 2.04555 A1 1.55957 -0.00000 0.00001 -0.00001 0.00001 1.55958 A2 1.87267 0.00000 0.00005 -0.00004 0.00000 1.87267 A3 1.90610 0.00000 -0.00002 0.00001 -0.00001 1.90609 A4 2.11723 -0.00001 -0.00003 -0.00003 -0.00006 2.11718 A5 2.25981 0.00001 0.00004 0.00003 0.00007 2.25988 A6 1.79537 -0.00000 0.00003 -0.00001 0.00002 1.79538 A7 1.79324 -0.00000 0.00004 -0.00001 0.00003 1.79326 A8 1.96697 -0.00001 -0.00002 -0.00000 -0.00002 1.96695 A9 2.00207 0.00000 -0.00004 0.00002 -0.00002 2.00204 A10 2.12602 -0.00000 -0.00002 -0.00000 -0.00002 2.12600 A11 2.15507 -0.00000 0.00006 -0.00002 0.00004 2.15511 A12 1.92799 0.00000 -0.00001 0.00000 -0.00001 1.92799 A13 2.15055 -0.00001 0.00007 -0.00003 0.00003 2.15058 A14 2.20459 0.00001 -0.00005 0.00002 -0.00003 2.20456 A15 1.98767 -0.00001 -0.00003 -0.00003 -0.00006 1.98760 A16 1.89061 0.00001 0.00008 0.00003 0.00011 1.89072 A17 1.85570 0.00000 -0.00005 -0.00002 -0.00007 1.85564 A18 1.92805 0.00000 0.00004 0.00003 0.00007 1.92812 A19 1.90784 -0.00000 -0.00005 -0.00000 -0.00005 1.90779 A20 1.89050 -0.00000 0.00001 -0.00001 0.00000 1.89050 A21 1.91411 -0.00000 -0.00009 0.00001 -0.00008 1.91403 A22 1.92427 0.00000 0.00006 -0.00004 0.00002 1.92429 A23 1.86726 -0.00000 0.00006 -0.00013 -0.00007 1.86719 A24 1.89981 0.00000 0.00002 0.00005 0.00007 1.89988 A25 1.92523 0.00000 -0.00000 0.00007 0.00006 1.92530 A26 1.93313 -0.00000 -0.00006 0.00005 -0.00001 1.93312 A27 1.96048 -0.00000 0.00002 -0.00002 0.00001 1.96048 A28 1.93502 -0.00001 0.00006 -0.00007 -0.00001 1.93500 A29 1.87853 0.00001 -0.00001 0.00004 0.00002 1.87855 A30 1.91321 0.00001 -0.00005 0.00002 -0.00003 1.91318 A31 1.89229 -0.00000 -0.00002 0.00001 -0.00000 1.89229 A32 1.88186 -0.00000 -0.00000 0.00002 0.00002 1.88188 A33 1.93593 0.00001 -0.00004 0.00003 -0.00000 1.93592 A34 1.91801 -0.00000 -0.00000 -0.00001 -0.00001 1.91800 A35 1.93330 -0.00000 0.00003 -0.00002 0.00001 1.93331 A36 1.89234 -0.00000 0.00000 -0.00000 -0.00000 1.89234 A37 1.89648 -0.00000 -0.00002 0.00001 -0.00001 1.89648 A38 1.88657 0.00000 0.00002 -0.00001 0.00001 1.88658 A39 1.97971 0.00000 0.00002 0.00000 0.00002 1.97973 A40 2.13663 0.00001 0.00011 -0.00001 0.00010 2.13674 A41 2.16657 -0.00001 -0.00013 0.00000 -0.00013 2.16644 A42 1.93148 0.00000 -0.00002 0.00001 -0.00002 1.93146 A43 2.09942 -0.00000 -0.00002 0.00000 -0.00001 2.09941 A44 2.25217 -0.00000 0.00004 -0.00001 0.00003 2.25220 A45 1.98701 0.00000 0.00001 -0.00000 0.00001 1.98702 A46 2.09006 0.00001 -0.00002 0.00003 0.00001 2.09006 A47 2.20603 -0.00001 0.00000 -0.00002 -0.00002 2.20601 A48 2.11564 -0.00000 -0.00000 -0.00001 -0.00001 2.11563 A49 2.09833 0.00000 0.00000 0.00001 0.00001 2.09834 A50 2.06921 0.00000 0.00000 0.00000 0.00000 2.06922 A51 2.11160 -0.00000 -0.00000 -0.00000 -0.00000 2.11160 A52 2.10056 -0.00000 0.00001 -0.00001 0.00000 2.10056 A53 2.07097 0.00000 -0.00001 0.00001 0.00000 2.07097 A54 2.09229 -0.00000 0.00001 -0.00000 0.00000 2.09229 A55 2.09697 -0.00000 0.00000 0.00000 0.00000 2.09697 A56 2.09391 0.00000 -0.00001 0.00000 -0.00000 2.09391 A57 2.09601 -0.00000 -0.00000 -0.00000 -0.00000 2.09601 A58 2.09751 -0.00000 0.00001 -0.00001 0.00000 2.09751 A59 2.08967 0.00001 -0.00001 0.00001 -0.00000 2.08966 A60 2.09241 -0.00000 0.00001 -0.00001 0.00000 2.09242 A61 2.09375 0.00000 -0.00000 0.00000 -0.00000 2.09375 A62 2.09702 0.00000 -0.00001 0.00000 -0.00000 2.09702 A63 2.11117 0.00000 -0.00000 0.00000 -0.00000 2.11117 A64 2.08554 -0.00000 0.00001 -0.00001 0.00000 2.08554 A65 2.08646 0.00000 -0.00001 0.00001 0.00000 2.08646 A66 2.10072 -0.00001 0.00005 -0.00008 -0.00003 2.10070 A67 2.14915 0.00001 -0.00005 0.00007 0.00001 2.14916 A68 2.03328 0.00000 0.00001 0.00001 0.00001 2.03329 A69 2.09283 0.00000 -0.00003 0.00002 -0.00001 2.09282 A70 2.09082 -0.00000 -0.00001 -0.00000 -0.00001 2.09081 A71 2.09953 -0.00000 0.00004 -0.00002 0.00002 2.09956 A72 2.06430 0.00000 -0.00002 0.00001 -0.00001 2.06429 A73 2.07131 0.00001 -0.00002 0.00002 -0.00000 2.07131 A74 2.14758 -0.00001 0.00004 -0.00003 0.00001 2.14758 A75 2.05500 0.00000 -0.00001 0.00002 0.00000 2.05500 A76 2.10807 -0.00000 -0.00000 -0.00001 -0.00001 2.10806 A77 2.12011 -0.00000 0.00001 -0.00001 0.00001 2.12012 A78 2.08068 0.00000 -0.00001 0.00001 -0.00000 2.08067 A79 2.11681 -0.00000 0.00001 -0.00001 0.00001 2.11682 A80 2.08570 0.00000 -0.00000 0.00000 -0.00000 2.08570 A81 2.08226 0.00001 -0.00003 0.00004 0.00001 2.08227 A82 2.04391 -0.00000 0.00002 -0.00002 -0.00000 2.04391 A83 2.15701 -0.00000 0.00001 -0.00002 -0.00001 2.15700 A84 3.14130 -0.00000 0.00007 -0.00006 0.00000 3.14130 A85 3.14194 0.00001 0.00001 0.00014 0.00015 3.14209 D1 -0.00106 -0.00000 -0.00001 0.00001 -0.00000 -0.00106 D2 3.11631 0.00000 -0.00005 0.00010 0.00006 3.11637 D3 0.00596 -0.00000 0.00003 -0.00004 -0.00000 0.00595 D4 -3.12095 0.00000 0.00004 0.00001 0.00005 -3.12090 D5 1.32191 0.00001 0.00037 0.00018 0.00054 1.32245 D6 -0.76976 0.00000 0.00035 0.00013 0.00049 -0.76928 D7 -2.87314 0.00000 0.00035 0.00018 0.00053 -2.87260 D8 -0.00412 0.00000 -0.00014 0.00036 0.00021 -0.00391 D9 -3.13782 0.00000 0.00000 0.00016 0.00017 -3.13765 D10 0.00405 -0.00001 0.00021 -0.00058 -0.00037 0.00368 D11 -3.12685 -0.00000 -0.00004 -0.00007 -0.00011 -3.12696 D12 3.13690 -0.00001 0.00004 -0.00036 -0.00032 3.13658 D13 0.00600 0.00000 -0.00020 0.00014 -0.00006 0.00594 D14 -1.61376 0.00000 -0.00100 0.00001 -0.00099 -1.61475 D15 2.51681 -0.00000 -0.00109 -0.00003 -0.00112 2.51569 D16 0.48822 -0.00000 -0.00111 -0.00003 -0.00114 0.48708 D17 1.53749 -0.00000 -0.00082 -0.00023 -0.00105 1.53645 D18 -0.61512 -0.00000 -0.00091 -0.00026 -0.00118 -0.61630 D19 -2.64371 -0.00001 -0.00094 -0.00026 -0.00120 -2.64491 D20 0.00300 0.00000 0.00004 -0.00003 0.00000 0.00300 D21 3.13743 -0.00000 0.00007 -0.00016 -0.00010 3.13733 D22 -0.00068 -0.00001 0.00008 -0.00030 -0.00022 -0.00090 D23 -3.13497 -0.00000 0.00005 -0.00017 -0.00012 -3.13509 D24 -0.00206 0.00001 -0.00017 0.00052 0.00035 -0.00171 D25 3.12844 -0.00000 0.00009 -0.00001 0.00008 3.12851 D26 -0.00416 0.00000 -0.00002 0.00002 0.00000 -0.00416 D27 -3.12106 -0.00000 0.00001 -0.00007 -0.00006 -3.12112 D28 0.00900 -0.00000 0.00005 -0.00006 -0.00001 0.00899 D29 3.13713 -0.00000 0.00002 -0.00003 -0.00000 3.13713 D30 0.95787 -0.00000 -0.00017 -0.00002 -0.00018 0.95768 D31 3.06442 -0.00000 -0.00013 -0.00003 -0.00016 3.06426 D32 -1.09441 0.00000 -0.00019 0.00010 -0.00009 -1.09450 D33 3.08998 -0.00000 -0.00005 0.00002 -0.00003 3.08995 D34 -1.08665 0.00000 -0.00001 0.00000 -0.00001 -1.08666 D35 1.03771 0.00000 -0.00007 0.00013 0.00006 1.03777 D36 -1.11460 -0.00000 -0.00005 0.00003 -0.00002 -1.11462 D37 0.99195 -0.00000 -0.00001 0.00001 0.00000 0.99195 D38 3.11631 0.00000 -0.00007 0.00014 0.00007 3.11639 D39 -1.09256 0.00000 -0.00001 0.00010 0.00008 -1.09248 D40 1.05465 0.00000 -0.00002 0.00006 0.00004 1.05469 D41 3.10893 0.00000 0.00000 0.00006 0.00007 3.10900 D42 3.09033 0.00000 0.00004 0.00008 0.00012 3.09045 D43 -1.04564 0.00000 0.00004 0.00004 0.00008 -1.04557 D44 1.00864 0.00000 0.00006 0.00005 0.00011 1.00875 D45 0.97079 -0.00000 0.00007 -0.00007 0.00000 0.97079 D46 3.11800 -0.00000 0.00006 -0.00010 -0.00004 3.11796 D47 -1.11091 -0.00000 0.00008 -0.00010 -0.00001 -1.11092 D48 -0.01640 -0.00000 0.00022 -0.00012 0.00009 -0.01631 D49 3.13491 -0.00000 0.00019 -0.00013 0.00006 3.13497 D50 2.06457 -0.00000 0.00015 -0.00015 -0.00001 2.06456 D51 -1.06730 -0.00000 0.00012 -0.00016 -0.00004 -1.06734 D52 -2.11411 0.00000 0.00014 -0.00002 0.00012 -2.11400 D53 1.03720 0.00000 0.00011 -0.00002 0.00008 1.03728 D54 1.03392 -0.00000 0.00001 -0.00001 0.00000 1.03392 D55 3.12616 -0.00000 -0.00001 -0.00000 -0.00001 3.12615 D56 -1.07361 -0.00001 0.00004 -0.00004 0.00000 -1.07361 D57 -1.12550 0.00000 -0.00004 0.00008 0.00003 -1.12547 D58 0.96675 0.00000 -0.00006 0.00008 0.00002 0.96677 D59 3.05016 0.00000 -0.00002 0.00005 0.00004 3.05020 D60 3.10754 0.00000 0.00000 0.00003 0.00003 3.10757 D61 -1.08339 0.00000 -0.00002 0.00004 0.00002 -1.08337 D62 1.00002 -0.00000 0.00003 0.00001 0.00003 1.00005 D63 2.32379 -0.00000 -0.00055 -0.00003 -0.00058 2.32321 D64 -0.84465 -0.00000 -0.00059 0.00008 -0.00051 -0.84516 D65 -1.78512 -0.00000 -0.00052 -0.00008 -0.00060 -1.78572 D66 1.32962 -0.00000 -0.00055 0.00002 -0.00053 1.32909 D67 0.27154 -0.00000 -0.00057 -0.00004 -0.00061 0.27093 D68 -2.89690 -0.00000 -0.00060 0.00006 -0.00054 -2.89744 D69 -0.00960 0.00000 -0.00005 0.00006 0.00001 -0.00959 D70 -3.13667 0.00000 -0.00003 0.00003 0.00000 -3.13667 D71 3.11566 -0.00000 -0.00006 0.00001 -0.00005 3.11562 D72 -0.01141 0.00000 -0.00003 -0.00002 -0.00006 -0.01146 D73 2.94179 -0.00000 0.00029 -0.00028 0.00001 2.94180 D74 -0.20303 -0.00000 0.00028 -0.00029 -0.00002 -0.20305 D75 -0.21510 -0.00000 0.00026 -0.00025 0.00001 -0.21509 D76 2.92326 -0.00000 0.00025 -0.00026 -0.00001 2.92325 D77 3.13184 -0.00000 -0.00002 -0.00000 -0.00002 3.13182 D78 -0.02135 -0.00000 -0.00001 -0.00003 -0.00003 -0.02139 D79 -0.00657 0.00000 -0.00001 0.00001 -0.00000 -0.00657 D80 3.12342 0.00000 0.00000 -0.00002 -0.00001 3.12341 D81 -3.13339 0.00000 0.00002 0.00000 0.00002 -3.13337 D82 0.00101 0.00000 0.00001 0.00001 0.00002 0.00103 D83 0.00505 -0.00000 0.00001 -0.00001 0.00000 0.00506 D84 3.13946 -0.00000 0.00000 -0.00000 -0.00000 3.13946 D85 0.00392 0.00000 -0.00000 -0.00000 -0.00000 0.00391 D86 3.13904 -0.00000 0.00002 -0.00002 0.00000 3.13904 D87 -3.12627 -0.00000 -0.00001 0.00002 0.00001 -3.12626 D88 0.00886 -0.00000 0.00001 0.00000 0.00001 0.00887 D89 3.14026 -0.00000 0.00003 -0.00001 0.00002 3.14028 D90 0.00036 -0.00000 0.00001 -0.00001 0.00001 0.00037 D91 0.00512 -0.00000 0.00001 0.00001 0.00002 0.00514 D92 -3.13478 -0.00000 -0.00001 0.00001 0.00000 -3.13478 D93 3.14144 0.00000 -0.00003 0.00001 -0.00002 3.14142 D94 0.00206 0.00000 -0.00003 0.00001 -0.00002 0.00204 D95 -0.00185 0.00000 -0.00001 0.00001 -0.00001 -0.00185 D96 -3.14122 0.00000 -0.00001 0.00000 -0.00001 -3.14123 D97 -0.00091 -0.00000 0.00000 -0.00000 0.00000 -0.00091 D98 -3.13531 -0.00000 0.00001 -0.00000 0.00001 -3.13531 D99 3.13846 -0.00000 0.00000 0.00000 0.00000 3.13846 D100 0.00406 0.00000 0.00001 -0.00000 0.00001 0.00406 D101 -3.13324 -0.00000 -0.00003 -0.00000 -0.00004 -3.13327 D102 0.01070 0.00000 -0.00006 0.00001 -0.00006 0.01065 D103 -0.00074 -0.00000 -0.00001 0.00000 -0.00000 -0.00074 D104 -3.13999 0.00000 -0.00004 0.00001 -0.00002 -3.14001 D105 -0.00644 -0.00000 0.00002 -0.00003 -0.00001 -0.00645 D106 3.13456 0.00000 0.00002 0.00001 0.00003 3.13459 D107 -3.13866 -0.00000 -0.00001 -0.00004 -0.00004 -3.13870 D108 0.00234 0.00000 -0.00001 0.00000 -0.00000 0.00234 D109 3.14068 0.00000 0.00001 -0.00000 0.00001 3.14069 D110 -0.00108 -0.00000 0.00002 -0.00002 -0.00000 -0.00108 D111 -0.00327 -0.00000 0.00004 -0.00001 0.00003 -0.00324 D112 3.13816 -0.00000 0.00005 -0.00003 0.00002 3.13818 D113 -3.14039 0.00000 -0.00001 0.00001 -0.00001 -3.14040 D114 0.00107 -0.00000 -0.00000 -0.00001 -0.00001 0.00106 D115 0.00136 0.00000 -0.00001 0.00002 0.00001 0.00137 D116 -3.14036 0.00000 -0.00001 0.00000 -0.00000 -3.14037 D117 0.00019 -0.00000 0.00000 -0.00001 -0.00001 0.00018 D118 -3.14090 -0.00000 0.00002 -0.00001 0.00001 -3.14090 D119 -3.14127 0.00000 -0.00001 0.00001 0.00000 -3.14127 D120 0.00082 0.00000 0.00001 0.00001 0.00002 0.00084 D121 3.13892 0.00000 0.00001 0.00004 0.00005 3.13897 D122 -0.00209 0.00000 0.00001 -0.00000 0.00001 -0.00208 D123 -0.00316 0.00000 -0.00001 0.00004 0.00003 -0.00313 D124 3.13901 0.00000 -0.00001 -0.00000 -0.00001 3.13900 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.002908 0.001800 NO RMS Displacement 0.000625 0.001200 YES Predicted change in Energy=-2.514589D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.935214 8.078242 6.765250 2 9 0 -1.991481 10.803641 2.726215 3 9 0 2.427220 9.271724 -0.054202 4 8 0 1.111596 8.452773 4.494224 5 7 0 1.109731 11.300513 5.052306 6 7 0 2.126639 11.113844 5.936734 7 7 0 2.621899 12.799379 4.515347 8 7 0 -0.482165 7.375928 6.522031 9 7 0 3.724725 4.029574 11.956088 10 6 0 3.005519 12.031389 5.572672 11 6 0 1.427167 12.311435 4.218021 12 6 0 -0.094446 10.482306 5.099842 13 6 0 -0.038246 9.220294 4.180841 14 6 0 -1.342447 8.366458 4.408187 15 6 0 -1.404089 7.133340 3.483689 16 6 0 -1.453010 7.926114 5.849157 17 6 0 -2.152477 7.346461 8.116265 18 6 0 -0.849858 7.042509 7.814549 19 6 0 2.954389 4.539474 11.259784 20 6 0 0.129388 6.404710 8.711795 21 6 0 -0.123591 6.269061 10.087363 22 6 0 0.795784 5.658100 10.924930 23 6 0 2.002754 5.168610 10.400279 24 6 0 2.270313 5.301943 9.029964 25 6 0 1.341616 5.913858 8.200616 26 6 0 0.088769 9.637435 2.711276 27 6 0 1.210848 9.263303 1.964583 28 6 0 1.320584 9.653439 0.641098 29 6 0 0.359123 10.411207 -0.004599 30 6 0 -0.763797 10.792040 0.725149 31 6 0 -0.872806 10.403367 2.049471 32 1 0 3.946253 12.154404 6.087808 33 1 0 0.772514 12.658400 3.434161 34 1 0 0.927736 7.982395 5.329618 35 1 0 -2.198368 9.005576 4.187787 36 1 0 -2.695247 7.174888 9.031719 37 1 0 -1.041301 6.652131 10.515209 38 1 0 0.587968 5.562938 11.983170 39 1 0 3.199703 4.925542 8.621294 40 1 0 1.551047 6.008504 7.143829 41 1 0 1.987256 8.668847 2.423647 42 1 0 0.481954 10.694938 -1.041626 43 1 0 -1.551126 11.384432 0.276936 44 1 0 -0.944945 11.108860 4.834942 45 1 0 -0.210246 10.168417 6.135554 46 1 0 -0.545009 6.480978 3.646640 47 1 0 -2.313191 6.563356 3.684810 48 1 0 -1.418794 7.435933 2.435539 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.963087 0.000000 3 F 8.756999 5.440810 0.000000 4 O 4.655588 4.275690 4.805178 0.000000 5 N 5.447824 3.908337 5.650503 2.901909 0.000000 6 N 5.960174 5.230925 6.274956 3.192561 1.360573 7 N 7.631035 5.335470 5.776074 4.601570 2.195809 8 N 2.563171 5.332492 7.436761 2.794936 4.482922 9 N 9.364363 12.796623 13.168551 9.059390 10.361802 10 C 7.234772 5.880451 6.293798 4.190046 2.097373 11 C 6.590801 4.023193 5.337775 3.881384 1.348614 12 C 4.077140 3.055504 5.864169 2.437276 1.456627 13 C 4.046711 2.904833 4.900690 1.417544 2.530734 14 C 2.859321 3.031524 5.911245 2.457067 3.877724 15 C 3.742436 3.793403 5.636337 3.015088 5.113235 16 C 1.749085 4.280523 7.191419 2.947951 4.311517 17 C 1.724361 6.405517 9.562260 4.999728 5.971965 18 C 2.553915 6.429663 8.810556 4.106179 5.440641 19 C 8.210428 11.684315 12.275112 8.030106 9.362008 20 C 3.997690 7.725014 9.504868 4.790323 6.190461 21 C 4.713257 8.845221 10.879981 6.130048 7.224153 22 C 6.089365 10.072952 11.673098 7.018826 8.150037 23 C 6.786967 10.324667 11.238857 6.816258 8.185263 24 C 6.319357 9.389826 9.914931 5.642986 7.290511 25 C 5.003609 8.061550 8.977518 4.498482 6.243531 26 C 5.292471 2.384890 3.640051 2.372446 3.047722 27 C 6.452953 3.634231 2.356932 2.658175 3.700605 28 C 7.622224 4.079271 1.361540 4.041269 4.713392 29 C 7.882020 3.624457 2.361759 4.963979 5.189082 30 C 6.968685 2.347681 3.619577 4.816139 4.742672 31 C 5.647858 1.367347 4.073847 3.703982 3.708414 32 H 8.026743 6.955685 6.952812 4.927156 3.138033 33 H 6.769140 3.403085 5.135786 4.350403 2.139151 34 H 4.122209 4.822755 5.735533 0.976187 3.334655 35 H 2.836583 2.326378 6.281829 3.369771 4.117966 36 H 2.451635 7.309071 10.639096 6.059200 6.879997 37 H 4.436541 8.877292 11.428270 6.643006 7.488504 38 H 6.779842 10.945764 12.729348 8.044231 9.012707 39 H 7.142942 9.810831 9.733975 5.816722 7.599073 40 H 4.955166 7.420119 7.951600 3.631525 5.707415 41 H 6.590071 4.525400 2.587811 2.258486 3.821722 42 H 8.914676 4.508472 2.604727 6.005779 6.156040 43 H 7.412477 2.555426 4.516683 5.785346 5.467300 44 H 4.107542 2.373842 6.216936 3.376424 2.075011 45 H 3.491532 3.898705 6.787737 2.717474 2.048757 46 H 4.241469 4.650256 5.506237 2.711220 5.286017 47 H 3.488682 4.359176 6.617172 3.994272 6.002257 48 H 4.632331 3.428400 4.935663 3.416873 5.308096 6 7 8 9 10 6 N 0.000000 7 N 2.259791 0.000000 8 N 4.595699 6.563217 0.000000 9 N 9.432570 11.553802 7.643624 0.000000 10 C 1.321688 1.361952 5.893941 10.261301 0.000000 11 C 2.208497 1.324340 5.771762 11.564846 2.098738 12 C 2.456104 3.617871 3.438391 10.160312 3.497572 13 C 3.369781 4.471926 3.013290 10.077598 4.370808 14 C 4.681788 5.947967 2.487885 10.072518 5.804529 15 C 5.859000 7.026870 3.184386 10.378807 6.913709 16 C 4.794077 6.490966 1.303075 8.904301 6.066977 17 C 6.103635 8.092935 2.309198 7.764502 7.417772 18 C 5.381588 7.488617 1.384547 6.867090 6.691702 19 C 8.499552 10.668834 6.503974 1.156830 9.406096 20 C 5.819443 8.044537 2.472312 5.393808 7.055901 21 C 6.764849 9.012776 3.750377 4.828765 7.961042 22 C 7.511219 9.768077 4.895877 3.506292 8.610947 23 C 7.435347 9.656314 5.107630 2.585175 8.450388 24 C 6.585356 8.758820 4.262309 3.506628 7.601239 25 C 5.725494 7.913959 2.877756 4.830456 6.862860 26 C 4.091000 4.435010 4.467911 11.407665 4.735614 27 C 4.476736 4.582717 5.215248 11.556023 4.888911 28 C 5.552141 5.157535 6.559141 12.862222 5.728358 29 C 6.238370 5.590477 7.246901 13.968198 6.382348 30 C 5.968148 5.464242 6.734461 13.856831 6.264360 31 C 4.961074 4.902487 5.414958 12.645298 5.486785 32 H 2.101567 2.154656 6.529416 10.024901 1.079573 33 H 3.237619 2.146872 6.246093 12.481804 3.154788 34 H 3.407628 5.170741 1.943573 8.207195 4.557478 35 H 5.119501 6.142899 3.324123 10.963126 6.176884 36 H 6.953049 8.961281 3.352116 7.724052 8.249202 37 H 7.134785 9.338417 4.096582 5.627516 8.351158 38 H 8.351016 10.595818 5.852877 3.491587 9.422309 39 H 6.830330 8.898875 4.895657 3.492744 7.734653 40 H 5.277583 7.360138 2.527931 5.639049 6.392117 41 H 4.282432 4.673251 4.956453 10.742862 4.718041 42 H 7.181781 6.315693 8.315904 14.962727 7.204403 43 H 6.755183 6.113946 7.497466 14.776033 7.016153 44 H 3.263219 3.960097 4.122525 11.073971 4.123285 45 H 2.528714 4.191429 2.832190 9.329952 3.758809 46 H 5.817704 7.120825 3.012102 9.658516 6.864613 47 H 6.744642 7.995804 3.473147 10.549432 7.858249 48 H 6.193182 7.029890 4.192886 11.344599 7.108753 11 12 13 14 15 11 C 0.000000 12 C 2.537444 0.000000 13 C 3.421107 1.562177 0.000000 14 C 4.823874 2.552000 1.575329 0.000000 15 C 5.947093 3.942422 2.589773 1.542426 0.000000 16 C 5.494275 2.990199 2.541601 1.510801 2.495260 17 C 7.256798 4.813297 4.844459 3.930189 4.697475 18 C 6.773583 4.446627 4.313386 3.687653 4.367124 19 C 10.598217 9.086118 8.998743 8.947234 9.283971 20 C 7.534429 5.451889 5.337149 4.953362 5.496866 21 C 8.565296 6.528986 6.603337 6.175575 6.781974 22 C 9.468270 7.615585 7.672520 7.373952 7.898597 23 C 9.464225 7.792833 7.698261 7.571114 7.956504 24 C 8.543926 6.919112 6.648076 6.618467 6.900464 25 C 7.536403 5.705068 5.384713 5.253757 5.592444 26 C 3.348412 2.540201 1.532893 2.557981 3.015914 27 C 3.796826 3.608269 2.544383 3.646210 3.698962 28 C 4.457654 4.750761 3.816256 4.789469 4.674940 29 C 4.752064 5.125046 4.369678 5.152574 5.101125 30 C 4.394205 4.436429 3.865050 4.447814 4.626619 31 C 3.692317 3.149101 2.576604 3.151682 3.610030 32 H 3.141108 4.483217 5.302995 6.718631 7.785800 33 H 1.078607 2.874282 3.610463 4.882884 5.938547 34 H 4.497295 2.710573 1.945560 2.479974 3.092856 35 H 4.906538 2.727465 2.170778 1.090710 2.152185 36 H 8.157824 5.758719 5.896979 4.962555 5.696442 37 H 8.819049 6.700222 6.908386 6.350222 7.057298 38 H 10.322016 8.487997 8.639719 8.304613 8.869929 39 H 8.779641 7.357287 6.974728 7.086699 7.243221 40 H 6.950009 5.186563 4.649811 4.627742 4.836808 41 H 4.099015 3.845014 2.737605 3.888028 3.870748 42 H 5.583043 6.172120 5.451545 6.200864 6.059754 43 H 5.026104 5.118220 4.713043 5.120444 5.326976 44 H 2.730145 1.089078 2.194683 2.803728 4.223915 45 H 3.309165 1.088410 2.179318 2.740936 4.203492 46 H 6.181438 4.280821 2.836552 2.184239 1.090938 47 H 6.878590 4.720521 3.532809 2.171819 1.091695 48 H 5.920072 4.258263 2.852356 2.182441 1.091053 16 17 18 19 20 16 C 0.000000 17 C 2.442342 0.000000 18 C 2.237704 1.371217 0.000000 19 C 7.756893 6.621251 5.710265 0.000000 20 C 3.607402 2.539381 1.473350 4.236979 0.000000 21 C 4.740841 3.026945 2.508260 3.720215 1.405200 22 C 5.997036 4.408107 3.781428 2.454186 2.428884 23 C 6.344986 5.217825 4.281926 1.428345 2.808634 24 C 5.555803 4.957416 3.773893 2.453857 2.429175 25 C 4.169949 3.777321 2.495087 3.721354 1.404186 26 C 3.892556 6.283761 5.801556 10.357508 6.816039 27 C 4.896338 7.268386 6.587909 10.571436 7.407157 28 C 6.148199 8.559347 7.936383 11.898674 8.781192 29 C 6.612561 9.035997 8.599351 12.965299 9.595849 30 C 5.911345 8.272185 8.020348 12.802266 9.156033 31 C 4.572857 6.912902 6.673231 11.569897 7.834551 32 H 6.862028 8.026547 7.219127 9.258525 7.383275 33 H 5.760182 7.661225 7.304665 11.485553 8.208269 34 H 2.437425 4.202087 3.196578 7.150378 3.816487 35 H 2.116824 4.264705 4.338838 9.823956 5.713982 36 H 3.498027 1.078004 2.214608 6.620277 2.945180 37 H 4.854337 2.733448 2.735436 4.580748 2.164262 38 H 6.883046 5.063986 4.651223 2.677819 3.408926 39 H 6.191601 5.895909 4.640186 2.677845 3.409247 40 H 3.791803 4.056089 2.698773 4.590043 2.153279 41 H 4.911334 7.161843 6.305237 9.801244 6.936771 42 H 7.674200 10.100470 9.671907 13.975956 10.661124 43 H 6.558905 8.838661 8.726952 13.703141 9.938240 44 H 3.378850 5.136230 5.042054 9.981995 6.189766 45 H 2.579614 3.957135 3.605473 8.243643 4.573605 46 H 2.786389 4.828101 4.216600 8.600883 5.110423 47 H 2.698410 4.502985 4.407457 9.445831 5.591237 48 H 3.448802 5.728608 5.423304 10.265549 6.546119 21 22 23 24 25 21 C 0.000000 22 C 1.385655 0.000000 23 C 2.414591 1.404150 0.000000 24 C 2.790016 2.427341 1.402544 0.000000 25 C 2.415123 2.790203 2.414749 1.387349 0.000000 26 C 8.111578 9.154184 9.096950 7.967524 6.750371 27 C 8.759325 9.667347 9.410345 8.169116 7.079830 28 C 10.137632 11.045151 10.762000 9.497924 8.433933 29 C 10.919620 11.926328 11.766386 10.553699 9.408347 30 C 10.417209 11.524980 11.527571 10.407542 9.171261 31 C 9.069813 10.201741 10.266816 9.199510 7.930696 32 H 8.197398 8.690522 8.436582 7.643382 7.084667 33 H 9.267781 10.252627 10.302293 9.363433 8.278395 34 H 5.164973 6.060304 5.897852 4.762342 3.562692 35 H 6.826288 8.096890 8.424178 7.558616 6.180049 36 H 2.923752 4.251140 5.288603 5.307044 4.310127 37 H 1.082583 2.128579 3.388261 3.872434 3.403040 38 H 2.144530 1.082643 2.159319 3.408788 3.872834 39 H 3.872814 3.409136 2.157905 1.082799 2.146212 40 H 3.396571 3.871683 3.393217 2.138709 1.081489 41 H 8.303445 9.097033 8.710829 7.420214 6.432743 42 H 11.992059 12.987174 12.797277 11.563716 10.441110 43 H 11.155688 12.315789 12.399540 11.323232 10.053848 44 H 7.189312 8.356367 8.657279 7.852158 6.598801 45 H 5.552412 6.655312 6.934214 6.181695 4.977352 46 H 6.457973 7.446366 7.336555 6.188403 4.961822 47 H 6.773009 7.931239 8.103716 7.153345 5.845679 48 H 7.847902 8.951805 8.960180 7.851743 6.570593 26 27 28 29 30 26 C 0.000000 27 C 1.398780 0.000000 28 C 2.408996 1.384146 0.000000 29 C 2.836863 2.433268 1.384032 0.000000 30 C 2.450445 2.787912 2.376577 1.392306 0.000000 31 C 1.396160 2.376670 2.712354 2.395186 1.384478 32 H 5.711067 5.730785 6.543364 7.281735 7.266272 33 H 3.180613 3.725383 4.139006 4.128661 3.630743 34 H 3.209164 3.611694 4.992888 5.888660 5.653009 35 H 2.794696 4.078212 5.038031 5.108098 4.152025 36 H 7.332317 8.340472 9.626662 10.072635 9.263552 37 H 8.431516 9.219740 10.586993 11.258694 10.633020 38 H 10.139958 10.698261 12.079384 12.933086 12.486545 39 H 8.173626 8.190453 9.464017 10.609781 10.605387 40 H 5.912269 6.126504 7.458162 8.479652 8.333077 41 H 2.150616 1.080245 2.142744 3.403383 3.867963 42 H 3.918824 3.408541 2.149321 1.082134 2.163982 43 H 3.415738 3.869863 3.372784 2.162286 1.082456 44 H 2.782734 4.036394 4.983894 5.060481 4.125965 45 H 3.478079 4.498415 5.726927 6.171273 5.474286 46 H 3.352581 3.695089 4.751655 5.440193 5.212315 47 H 4.020838 4.761065 5.658366 5.963133 5.389061 48 H 2.682422 3.236680 3.954939 4.238811 3.823338 31 32 33 34 35 31 C 0.000000 32 H 6.526685 0.000000 33 H 3.116026 4.167550 0.000000 34 H 4.456727 5.204993 5.047957 0.000000 35 H 2.878077 7.161115 4.768356 3.481839 0.000000 36 H 7.905450 8.807480 8.568952 5.242483 5.202113 37 H 9.261148 8.645957 9.460784 5.704127 6.849363 38 H 11.146389 9.459429 11.111490 7.087946 8.965680 39 H 9.475270 7.696254 9.622613 5.034016 8.089612 40 H 7.151389 6.680140 7.654337 2.752476 5.637263 41 H 3.365787 5.423362 4.291069 3.168353 4.554671 42 H 3.387517 8.059791 4.896148 6.938973 6.114314 43 H 2.136467 8.036185 4.121938 6.576337 4.623055 44 H 2.874329 5.156225 2.704243 3.677828 2.532524 45 H 4.146113 4.606833 3.803072 2.592919 3.016392 46 H 4.247768 7.636655 6.319933 2.693631 3.065947 47 H 4.415283 8.730112 6.836224 3.901624 2.496119 48 H 3.041844 8.024137 5.750934 3.765703 2.478284 36 37 38 39 40 36 H 0.000000 37 H 2.282445 0.000000 38 H 4.699888 2.448626 0.000000 39 H 6.322851 4.955213 4.304607 0.000000 40 H 4.791200 4.301247 4.954319 2.464503 0.000000 41 H 8.235555 8.872016 10.148358 7.341198 5.435791 42 H 11.133626 12.337951 13.999785 11.577742 9.492486 43 H 9.781386 11.290564 13.247696 11.572206 9.256258 44 H 6.012706 7.220606 9.176287 8.351526 6.129810 45 H 4.850177 5.677702 7.486134 6.730111 4.628569 46 H 5.839872 6.888602 8.463106 6.417899 4.104512 47 H 5.395310 6.948377 8.847618 7.579136 5.215842 48 H 6.723620 8.126372 9.934409 8.117644 5.746783 41 42 43 44 45 41 H 0.000000 42 H 4.287085 0.000000 43 H 4.950043 2.519409 0.000000 44 H 4.512849 6.061470 4.606389 0.000000 45 H 4.566835 7.229680 6.131889 1.765165 0.000000 46 H 3.562983 6.386858 6.034156 4.794716 4.461386 47 H 4.951511 6.871827 5.952909 4.884312 4.839937 48 H 3.622347 5.130754 4.501969 4.412716 4.755752 46 47 48 46 H 0.000000 47 H 1.770511 0.000000 48 H 1.772627 1.766922 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): 0.2257060 0.0705644 0.0648353 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 3100.7485504703 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.01D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.27D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-74642.chk" B after Tr= -0.000675 0.000270 -0.000223 Rot= 1.000000 -0.000008 -0.000009 0.000014 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41314563. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 767. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 2432 623. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 767. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3129 761. Error on total polarization charges = 0.02176 SCF Done: E(RB3LYP) = -1795.82639193 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 -0.000002752 0.000001505 0.000003944 2 9 -0.000000747 0.000002416 0.000003180 3 9 -0.000017996 0.000005517 0.000011407 4 8 -0.000003260 0.000000437 0.000009026 5 7 0.000021669 -0.000007795 -0.000008512 6 7 -0.000003411 0.000003380 0.000009590 7 7 0.000007344 -0.000009603 -0.000033433 8 7 0.000002840 -0.000003151 0.000007151 9 7 0.000012984 -0.000012284 0.000011761 10 6 -0.000017468 -0.000010357 0.000016461 11 6 0.000010433 0.000037157 0.000014699 12 6 -0.000006272 -0.000007645 -0.000002901 13 6 0.000025507 0.000007382 -0.000007358 14 6 -0.000035237 -0.000013700 0.000001577 15 6 0.000011525 0.000004493 -0.000001997 16 6 0.000006861 0.000010566 -0.000006078 17 6 -0.000001277 0.000000151 -0.000001789 18 6 0.000000836 0.000005311 -0.000007640 19 6 -0.000015968 0.000011020 -0.000021977 20 6 -0.000004549 -0.000001667 0.000004667 21 6 -0.000003682 0.000003735 0.000002523 22 6 0.000003071 -0.000005321 0.000010781 23 6 -0.000002429 -0.000002239 0.000002198 24 6 0.000011220 -0.000006362 -0.000005098 25 6 0.000004498 -0.000003583 -0.000003504 26 6 -0.000015501 0.000007159 0.000000681 27 6 -0.000010939 0.000009607 -0.000001173 28 6 0.000037123 -0.000014802 -0.000015024 29 6 -0.000022397 0.000007945 0.000010354 30 6 0.000004288 0.000002065 -0.000010534 31 6 0.000009409 -0.000010469 0.000011007 32 1 0.000000808 -0.000002215 -0.000003463 33 1 -0.000002732 -0.000003513 0.000006165 34 1 0.000002397 -0.000004331 0.000000971 35 1 0.000001103 -0.000005014 0.000002197 36 1 0.000002012 0.000000950 0.000001311 37 1 0.000002482 -0.000001612 -0.000002080 38 1 -0.000000471 -0.000000108 -0.000002992 39 1 -0.000002708 -0.000001475 -0.000002202 40 1 -0.000002129 0.000000255 -0.000000911 41 1 0.000000819 -0.000002802 -0.000003448 42 1 -0.000001192 0.000002054 -0.000002289 43 1 0.000001992 0.000001684 0.000000283 44 1 0.000001878 -0.000001284 0.000004062 45 1 0.000002556 0.000001105 -0.000003890 46 1 -0.000005724 -0.000001206 -0.000001588 47 1 -0.000003036 0.000003405 0.000001165 48 1 -0.000003781 0.000003236 0.000002722 ------------------------------------------------------------------- Cartesian Forces: Max 0.000037157 RMS 0.000009651 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000021444 RMS 0.000004731 Search for a local minimum. Step number 18 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 DE= -1.83D-08 DEPred=-2.51D-08 R= 7.27D-01 Trust test= 7.27D-01 RLast= 3.32D-03 DXMaxT set to 4.23D-01 ITU= 0 0 0 0 0 1 1 1 1 1 0 1 0 1 0 -1 1 0 Eigenvalues --- 0.00115 0.00160 0.00232 0.00317 0.00373 Eigenvalues --- 0.00740 0.00851 0.01238 0.01510 0.01593 Eigenvalues --- 0.01762 0.01833 0.01908 0.02039 0.02056 Eigenvalues --- 0.02113 0.02121 0.02146 0.02158 0.02161 Eigenvalues --- 0.02163 0.02189 0.02195 0.02204 0.02228 Eigenvalues --- 0.02237 0.02258 0.02272 0.02277 0.02285 Eigenvalues --- 0.02338 0.02460 0.02484 0.02736 0.03769 Eigenvalues --- 0.03988 0.04341 0.04500 0.05046 0.05218 Eigenvalues --- 0.05414 0.05480 0.05619 0.05975 0.06273 Eigenvalues --- 0.07139 0.08166 0.08598 0.09729 0.12850 Eigenvalues --- 0.15623 0.15916 0.15949 0.15999 0.16000 Eigenvalues --- 0.16000 0.16001 0.16002 0.16005 0.16008 Eigenvalues --- 0.16033 0.16105 0.16298 0.16965 0.17719 Eigenvalues --- 0.18240 0.19502 0.21358 0.22035 0.22189 Eigenvalues --- 0.22416 0.22961 0.23201 0.23368 0.23590 Eigenvalues --- 0.24099 0.24431 0.24699 0.24856 0.24969 Eigenvalues --- 0.25058 0.25124 0.25233 0.25437 0.25805 Eigenvalues --- 0.27102 0.28136 0.28415 0.28564 0.29349 Eigenvalues --- 0.30270 0.32184 0.34286 0.34605 0.34713 Eigenvalues --- 0.34808 0.34829 0.35043 0.35213 0.35546 Eigenvalues --- 0.35636 0.35647 0.35677 0.35703 0.35787 Eigenvalues --- 0.35806 0.36022 0.36142 0.36245 0.37147 Eigenvalues --- 0.37395 0.38151 0.41261 0.41478 0.42166 Eigenvalues --- 0.42335 0.42886 0.44147 0.45193 0.46005 Eigenvalues --- 0.46317 0.46414 0.46695 0.46762 0.47212 Eigenvalues --- 0.48062 0.48364 0.48753 0.49254 0.50692 Eigenvalues --- 0.51426 0.52574 0.53590 0.54474 0.59258 Eigenvalues --- 0.63587 0.66818 1.32106 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-2.84148710D-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: 1.08594 0.11326 -0.30949 0.11029 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00035501 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30529 0.00000 -0.00002 0.00002 -0.00000 3.30529 R2 3.25857 -0.00000 0.00001 -0.00000 0.00000 3.25857 R3 2.58391 0.00000 0.00000 0.00000 0.00001 2.58392 R4 2.57294 -0.00002 -0.00001 -0.00003 -0.00004 2.57290 R5 2.67877 0.00000 -0.00000 -0.00001 -0.00001 2.67876 R6 1.84473 0.00000 -0.00001 0.00001 -0.00000 1.84472 R7 2.57111 -0.00001 -0.00000 -0.00001 -0.00001 2.57110 R8 2.54851 0.00001 0.00001 0.00001 0.00002 2.54853 R9 2.75263 0.00001 -0.00001 0.00002 0.00001 2.75264 R10 2.49763 -0.00001 0.00001 -0.00001 -0.00001 2.49762 R11 2.57372 0.00001 -0.00001 0.00002 0.00001 2.57373 R12 2.50264 -0.00001 -0.00000 -0.00001 -0.00001 2.50263 R13 2.46245 0.00001 0.00001 0.00000 0.00001 2.46247 R14 2.61641 -0.00000 -0.00001 -0.00000 -0.00001 2.61640 R15 2.18609 0.00002 0.00000 0.00001 0.00001 2.18610 R16 2.04010 -0.00000 0.00000 -0.00000 -0.00000 2.04009 R17 2.03827 -0.00000 -0.00000 -0.00000 -0.00000 2.03827 R18 2.95209 0.00000 -0.00000 0.00001 0.00001 2.95209 R19 2.05806 -0.00000 -0.00000 -0.00000 -0.00001 2.05805 R20 2.05680 -0.00000 -0.00000 -0.00001 -0.00001 2.05679 R21 2.97694 0.00002 0.00001 0.00004 0.00006 2.97700 R22 2.89675 -0.00000 0.00002 -0.00002 -0.00000 2.89674 R23 2.91476 -0.00000 0.00000 -0.00001 -0.00001 2.91475 R24 2.85500 -0.00000 -0.00000 -0.00001 -0.00001 2.85499 R25 2.06114 -0.00001 -0.00000 -0.00001 -0.00001 2.06113 R26 2.06157 -0.00000 -0.00000 -0.00000 -0.00001 2.06157 R27 2.06300 0.00000 -0.00000 0.00000 0.00000 2.06301 R28 2.06179 -0.00000 0.00000 -0.00000 -0.00000 2.06179 R29 2.59122 -0.00000 -0.00000 -0.00000 -0.00000 2.59122 R30 2.03713 -0.00000 -0.00000 0.00000 0.00000 2.03713 R31 2.78423 0.00000 0.00000 0.00000 0.00001 2.78424 R32 2.69918 -0.00001 -0.00000 -0.00001 -0.00001 2.69917 R33 2.65544 0.00000 0.00000 -0.00000 0.00000 2.65544 R34 2.65353 0.00001 0.00000 0.00000 0.00001 2.65354 R35 2.61851 0.00000 -0.00000 0.00001 0.00001 2.61851 R36 2.04578 -0.00000 0.00000 -0.00000 -0.00000 2.04578 R37 2.65346 0.00000 0.00001 -0.00000 0.00001 2.65346 R38 2.04590 -0.00000 0.00000 -0.00000 -0.00000 2.04589 R39 2.65042 0.00000 0.00000 0.00001 0.00001 2.65043 R40 2.62171 0.00000 -0.00000 0.00000 0.00000 2.62171 R41 2.04619 -0.00000 0.00000 -0.00000 -0.00000 2.04619 R42 2.04372 -0.00000 0.00000 0.00000 0.00000 2.04372 R43 2.64331 0.00000 -0.00000 0.00000 0.00000 2.64331 R44 2.63836 -0.00001 0.00000 -0.00002 -0.00001 2.63835 R45 2.61566 0.00000 0.00001 -0.00000 0.00001 2.61566 R46 2.04137 0.00000 -0.00000 0.00001 0.00000 2.04137 R47 2.61544 0.00001 -0.00000 0.00002 0.00002 2.61546 R48 2.63108 -0.00001 -0.00000 -0.00001 -0.00001 2.63106 R49 2.04494 0.00000 0.00000 0.00000 0.00001 2.04494 R50 2.61628 0.00001 -0.00000 0.00001 0.00001 2.61629 R51 2.04555 -0.00000 -0.00000 -0.00000 -0.00000 2.04554 A1 1.55958 -0.00000 0.00000 0.00000 0.00000 1.55958 A2 1.87267 0.00001 0.00003 -0.00001 0.00002 1.87269 A3 1.90609 0.00000 -0.00000 0.00000 0.00000 1.90609 A4 2.11718 -0.00001 -0.00001 -0.00003 -0.00004 2.11713 A5 2.25988 0.00001 0.00001 0.00003 0.00004 2.25992 A6 1.79538 -0.00001 0.00001 -0.00001 -0.00000 1.79538 A7 1.79326 -0.00001 0.00001 -0.00002 -0.00001 1.79325 A8 1.96695 -0.00000 -0.00001 0.00000 -0.00001 1.96694 A9 2.00204 0.00001 -0.00001 0.00002 0.00001 2.00205 A10 2.12600 -0.00000 -0.00000 0.00000 -0.00000 2.12600 A11 2.15511 -0.00001 0.00002 -0.00002 -0.00001 2.15511 A12 1.92799 0.00000 -0.00000 0.00001 0.00000 1.92799 A13 2.15058 -0.00001 -0.00000 -0.00003 -0.00003 2.15055 A14 2.20456 0.00001 0.00001 0.00003 0.00003 2.20459 A15 1.98760 0.00001 -0.00001 0.00001 0.00000 1.98761 A16 1.89072 -0.00000 0.00002 0.00001 0.00004 1.89076 A17 1.85564 -0.00000 -0.00000 -0.00003 -0.00003 1.85560 A18 1.92812 -0.00000 0.00000 0.00001 0.00002 1.92814 A19 1.90779 -0.00000 -0.00002 -0.00000 -0.00002 1.90777 A20 1.89050 0.00000 -0.00000 -0.00001 -0.00001 1.89049 A21 1.91403 -0.00000 -0.00002 0.00001 -0.00000 1.91403 A22 1.92429 -0.00000 0.00001 -0.00002 -0.00001 1.92428 A23 1.86719 0.00001 0.00002 0.00000 0.00002 1.86721 A24 1.89988 0.00000 0.00001 -0.00000 0.00001 1.89989 A25 1.92530 -0.00000 -0.00001 0.00001 -0.00000 1.92529 A26 1.93312 -0.00000 -0.00002 0.00000 -0.00001 1.93310 A27 1.96048 -0.00000 -0.00001 -0.00001 -0.00002 1.96047 A28 1.93500 -0.00001 -0.00001 -0.00003 -0.00003 1.93497 A29 1.87855 0.00000 0.00002 0.00001 0.00002 1.87858 A30 1.91318 0.00001 0.00001 0.00003 0.00004 1.91322 A31 1.89229 -0.00000 -0.00001 -0.00000 -0.00002 1.89227 A32 1.88188 -0.00000 -0.00000 0.00001 0.00000 1.88188 A33 1.93592 0.00001 0.00001 0.00003 0.00004 1.93596 A34 1.91800 -0.00000 -0.00001 -0.00001 -0.00002 1.91797 A35 1.93331 -0.00000 -0.00000 -0.00002 -0.00002 1.93329 A36 1.89234 -0.00000 0.00000 -0.00000 -0.00000 1.89234 A37 1.89648 0.00000 0.00000 0.00001 0.00001 1.89649 A38 1.88658 0.00000 0.00000 -0.00001 -0.00001 1.88657 A39 1.97973 -0.00000 0.00001 -0.00001 -0.00000 1.97973 A40 2.13674 -0.00000 0.00004 -0.00003 0.00001 2.13675 A41 2.16644 0.00000 -0.00004 0.00004 -0.00001 2.16644 A42 1.93146 0.00000 -0.00001 0.00000 -0.00001 1.93145 A43 2.09941 0.00000 0.00000 0.00001 0.00001 2.09943 A44 2.25220 -0.00000 0.00001 -0.00001 -0.00001 2.25219 A45 1.98702 0.00000 0.00001 0.00000 0.00001 1.98704 A46 2.09006 0.00000 -0.00000 0.00001 0.00001 2.09007 A47 2.20601 -0.00000 -0.00001 -0.00001 -0.00002 2.20599 A48 2.11563 0.00000 -0.00000 -0.00000 -0.00000 2.11563 A49 2.09834 -0.00000 -0.00001 -0.00000 -0.00001 2.09832 A50 2.06922 0.00000 0.00001 0.00001 0.00001 2.06923 A51 2.11160 -0.00000 -0.00000 -0.00000 -0.00001 2.11159 A52 2.10056 -0.00000 -0.00000 -0.00001 -0.00001 2.10055 A53 2.07097 0.00000 0.00001 0.00001 0.00002 2.07099 A54 2.09229 -0.00000 -0.00001 -0.00001 -0.00001 2.09228 A55 2.09697 -0.00000 -0.00000 -0.00000 -0.00000 2.09697 A56 2.09391 0.00000 0.00001 0.00001 0.00001 2.09392 A57 2.09601 -0.00000 -0.00000 -0.00000 -0.00001 2.09600 A58 2.09751 -0.00000 -0.00000 -0.00001 -0.00001 2.09750 A59 2.08966 0.00001 0.00001 0.00001 0.00002 2.08968 A60 2.09242 -0.00000 -0.00000 -0.00001 -0.00001 2.09240 A61 2.09375 0.00000 0.00000 0.00001 0.00001 2.09376 A62 2.09702 0.00000 0.00000 0.00000 0.00000 2.09702 A63 2.11117 0.00000 -0.00000 0.00000 -0.00000 2.11116 A64 2.08554 -0.00000 -0.00000 -0.00001 -0.00001 2.08553 A65 2.08646 0.00000 0.00001 0.00001 0.00002 2.08647 A66 2.10070 0.00001 0.00001 -0.00001 0.00001 2.10070 A67 2.14916 -0.00001 -0.00001 0.00001 -0.00000 2.14916 A68 2.03329 -0.00000 -0.00000 -0.00000 -0.00000 2.03329 A69 2.09282 0.00001 0.00000 0.00002 0.00002 2.09284 A70 2.09081 0.00000 -0.00000 0.00000 0.00000 2.09081 A71 2.09956 -0.00001 0.00000 -0.00002 -0.00002 2.09954 A72 2.06429 0.00000 0.00000 0.00001 0.00001 2.06430 A73 2.07131 0.00001 0.00000 0.00002 0.00002 2.07133 A74 2.14758 -0.00001 -0.00001 -0.00002 -0.00003 2.14755 A75 2.05500 0.00000 0.00001 0.00001 0.00002 2.05502 A76 2.10806 -0.00000 -0.00001 -0.00000 -0.00001 2.10805 A77 2.12012 -0.00000 0.00000 -0.00001 -0.00000 2.12012 A78 2.08067 0.00000 -0.00000 0.00000 -0.00000 2.08067 A79 2.11682 -0.00000 0.00000 -0.00001 -0.00001 2.11681 A80 2.08570 0.00000 0.00000 0.00000 0.00001 2.08570 A81 2.08227 -0.00000 -0.00000 0.00001 0.00000 2.08227 A82 2.04391 0.00000 -0.00000 -0.00000 -0.00000 2.04391 A83 2.15700 0.00000 0.00000 -0.00000 -0.00000 2.15700 A84 3.14130 -0.00000 0.00001 -0.00003 -0.00001 3.14129 A85 3.14209 0.00000 0.00004 -0.00003 0.00000 3.14209 D1 -0.00106 0.00000 -0.00000 0.00003 0.00003 -0.00103 D2 3.11637 -0.00000 0.00000 0.00004 0.00004 3.11641 D3 0.00595 -0.00000 0.00001 -0.00004 -0.00002 0.00593 D4 -3.12090 0.00000 0.00003 -0.00000 0.00003 -3.12088 D5 1.32245 0.00000 0.00013 -0.00003 0.00011 1.32256 D6 -0.76928 0.00000 0.00012 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-1.08337 0.00000 0.00004 0.00004 0.00008 -1.08330 D62 1.00005 -0.00000 0.00004 0.00001 0.00004 1.00009 D63 2.32321 0.00000 -0.00025 0.00009 -0.00017 2.32304 D64 -0.84516 -0.00000 -0.00025 0.00009 -0.00015 -0.84532 D65 -1.78572 -0.00000 -0.00026 0.00007 -0.00019 -1.78591 D66 1.32909 -0.00000 -0.00026 0.00008 -0.00017 1.32892 D67 0.27093 -0.00000 -0.00027 0.00009 -0.00018 0.27075 D68 -2.89744 -0.00000 -0.00027 0.00010 -0.00017 -2.89761 D69 -0.00959 0.00000 -0.00002 0.00003 0.00001 -0.00958 D70 -3.13667 0.00000 0.00001 0.00003 0.00004 -3.13663 D71 3.11562 0.00000 -0.00004 -0.00000 -0.00004 3.11557 D72 -0.01146 0.00000 -0.00001 -0.00000 -0.00001 -0.01147 D73 2.94180 -0.00000 -0.00016 -0.00023 -0.00039 2.94141 D74 -0.20305 -0.00000 -0.00017 -0.00023 -0.00040 -0.20345 D75 -0.21509 -0.00000 -0.00019 -0.00023 -0.00042 -0.21551 D76 2.92325 -0.00000 -0.00020 -0.00023 -0.00043 2.92282 D77 3.13182 -0.00000 -0.00003 0.00000 -0.00003 3.13179 D78 -0.02139 0.00000 -0.00003 -0.00001 -0.00004 -0.02142 D79 -0.00657 -0.00000 -0.00002 -0.00001 -0.00002 -0.00659 D80 3.12341 0.00000 -0.00002 -0.00001 -0.00003 3.12337 D81 -3.13337 0.00000 0.00003 -0.00000 0.00003 -3.13334 D82 0.00103 0.00000 0.00002 -0.00000 0.00002 0.00106 D83 0.00506 0.00000 0.00002 0.00001 0.00002 0.00508 D84 3.13946 0.00000 0.00001 0.00001 0.00002 3.13947 D85 0.00391 0.00000 0.00001 0.00001 0.00001 0.00393 D86 3.13904 0.00000 0.00001 -0.00001 -0.00000 3.13904 D87 -3.12626 -0.00000 0.00001 0.00001 0.00002 -3.12624 D88 0.00887 -0.00000 0.00001 -0.00000 0.00001 0.00888 D89 3.14028 -0.00000 0.00001 -0.00001 -0.00001 3.14028 D90 0.00037 -0.00000 0.00001 -0.00000 0.00000 0.00037 D91 0.00514 -0.00000 0.00001 -0.00000 0.00001 0.00515 D92 -3.13478 -0.00000 0.00001 0.00001 0.00002 -3.13476 D93 3.14142 0.00000 -0.00001 0.00001 0.00000 3.14142 D94 0.00204 0.00000 -0.00000 0.00001 0.00001 0.00205 D95 -0.00185 0.00000 -0.00001 0.00000 -0.00001 -0.00186 D96 -3.14123 0.00000 -0.00000 0.00000 0.00000 -3.14123 D97 -0.00091 -0.00000 -0.00000 -0.00000 -0.00001 -0.00092 D98 -3.13531 -0.00000 -0.00000 -0.00000 -0.00000 -3.13531 D99 3.13846 -0.00000 -0.00001 -0.00000 -0.00001 3.13845 D100 0.00406 -0.00000 -0.00001 -0.00000 -0.00001 0.00405 D101 -3.13327 0.00000 -0.00001 0.00002 0.00001 -3.13326 D102 0.01065 0.00000 -0.00000 0.00003 0.00003 0.01067 D103 -0.00074 0.00000 -0.00000 0.00001 0.00000 -0.00074 D104 -3.14001 0.00000 -0.00000 0.00002 0.00002 -3.13999 D105 -0.00645 0.00000 -0.00000 0.00001 0.00001 -0.00644 D106 3.13459 -0.00000 0.00000 -0.00002 -0.00001 3.13458 D107 -3.13870 0.00000 -0.00000 0.00002 0.00001 -3.13869 D108 0.00234 -0.00000 -0.00000 -0.00000 -0.00001 0.00233 D109 3.14069 -0.00000 0.00000 -0.00001 -0.00000 3.14068 D110 -0.00108 -0.00000 0.00000 -0.00001 -0.00001 -0.00108 D111 -0.00324 -0.00000 0.00000 -0.00002 -0.00002 -0.00326 D112 3.13818 -0.00000 0.00000 -0.00002 -0.00002 3.13816 D113 -3.14040 0.00000 -0.00000 0.00001 0.00000 -3.14039 D114 0.00106 -0.00000 -0.00000 -0.00000 -0.00001 0.00105 D115 0.00137 0.00000 0.00000 0.00000 0.00001 0.00137 D116 -3.14037 -0.00000 -0.00000 -0.00000 -0.00001 -3.14037 D117 0.00018 -0.00000 -0.00000 -0.00000 -0.00001 0.00017 D118 -3.14090 -0.00000 -0.00000 -0.00002 -0.00002 -3.14091 D119 -3.14127 0.00000 -0.00000 0.00001 0.00001 -3.14127 D120 0.00084 -0.00000 0.00000 -0.00001 -0.00001 0.00083 D121 3.13897 -0.00000 0.00001 -0.00002 -0.00001 3.13896 D122 -0.00208 0.00000 0.00000 0.00000 0.00001 -0.00208 D123 -0.00313 -0.00000 0.00000 -0.00001 -0.00000 -0.00313 D124 3.13900 0.00000 0.00000 0.00002 0.00002 3.13902 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001971 0.001800 NO RMS Displacement 0.000355 0.001200 YES Predicted change in Energy=-1.412573D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.935125 8.078321 6.765250 2 9 0 -1.991588 10.803531 2.726136 3 9 0 2.427264 9.271894 -0.054197 4 8 0 1.111617 8.452919 4.494247 5 7 0 1.109583 11.300574 5.052415 6 7 0 2.126190 11.114077 5.937219 7 7 0 2.622018 12.799202 4.515530 8 7 0 -0.482119 7.375874 6.521966 9 7 0 3.724671 4.029392 11.956016 10 6 0 3.005237 12.031475 5.573202 11 6 0 1.427266 12.311393 4.218087 12 6 0 -0.094608 10.482366 5.099774 13 6 0 -0.038271 9.220334 4.180801 14 6 0 -1.342427 8.366367 4.408118 15 6 0 -1.403895 7.133236 3.483633 16 6 0 -1.452969 7.926082 5.849103 17 6 0 -2.152358 7.346607 8.116286 18 6 0 -0.849774 7.042566 7.814518 19 6 0 2.954364 4.539341 11.259708 20 6 0 0.129459 6.404737 8.711764 21 6 0 -0.123273 6.269618 10.087431 22 6 0 0.796072 5.658597 10.924992 23 6 0 2.002759 5.168532 10.400218 24 6 0 2.270085 5.301346 9.029802 25 6 0 1.341416 5.913324 8.200468 26 6 0 0.088735 9.637460 2.711233 27 6 0 1.210850 9.263403 1.964556 28 6 0 1.320602 9.653530 0.641067 29 6 0 0.359079 10.411229 -0.004639 30 6 0 -0.763873 10.791988 0.725084 31 6 0 -0.872878 10.403314 2.049410 32 1 0 3.945848 12.154513 6.088553 33 1 0 0.772827 12.658224 3.433993 34 1 0 0.927740 7.982462 5.329590 35 1 0 -2.198410 9.005374 4.187666 36 1 0 -2.695091 7.175088 9.031772 37 1 0 -1.040754 6.653160 10.515340 38 1 0 0.588455 5.563846 11.983306 39 1 0 3.199256 4.924499 8.621051 40 1 0 1.550638 6.007587 7.143605 41 1 0 1.987289 8.668990 2.423630 42 1 0 0.481908 10.694971 -1.041666 43 1 0 -1.551225 11.384333 0.276850 44 1 0 -0.945093 11.108897 4.834786 45 1 0 -0.210518 10.168477 6.135469 46 1 0 -0.544803 6.480911 3.646649 47 1 0 -2.312989 6.563215 3.684686 48 1 0 -1.418546 7.435833 2.435485 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.963011 0.000000 3 F 8.756979 5.440810 0.000000 4 O 4.655524 4.275684 4.805204 0.000000 5 N 5.447603 3.908438 5.650603 2.901843 0.000000 6 N 5.959728 5.231022 6.275456 3.192693 1.360569 7 N 7.630845 5.335728 5.776005 4.601298 2.195812 8 N 2.563174 5.332509 7.436754 2.794936 4.482896 9 N 9.364335 12.796690 13.168610 9.059450 10.361876 10 C 7.234384 5.880637 6.294200 4.189989 2.097365 11 C 6.590705 4.023448 5.337692 3.881201 1.348622 12 C 4.076982 3.055460 5.864170 2.437273 1.456634 13 C 4.046645 2.904825 4.900686 1.417539 2.530746 14 C 2.859323 3.031542 5.911244 2.457080 3.877762 15 C 3.742574 3.793449 5.636300 3.015079 5.113252 16 C 1.749082 4.280508 7.191409 2.947931 4.311447 17 C 1.724363 6.405458 9.562241 4.999663 5.971718 18 C 2.553908 6.429637 8.810536 4.106136 5.440489 19 C 8.210397 11.684364 12.275150 8.030147 9.362049 20 C 3.997684 7.725023 9.504871 4.790317 6.190371 21 C 4.713259 8.845091 10.879867 6.129883 7.223699 22 C 6.089364 10.072866 11.673015 7.018710 8.149684 23 C 6.786941 10.324706 11.238886 6.816291 8.185273 24 C 6.319335 9.390000 9.915089 5.643202 7.290892 25 C 5.003586 8.061722 8.977670 4.498714 6.243913 26 C 5.292419 2.384888 3.640048 2.372459 3.047821 27 C 6.452922 3.634228 2.356925 2.658207 3.700702 28 C 7.622212 4.079291 1.361520 4.041304 4.713521 29 C 7.881982 3.624454 2.361764 4.963997 5.189219 30 C 6.968639 2.347685 3.619574 4.816149 4.742815 31 C 5.647796 1.367349 4.073844 3.703983 3.708540 32 H 8.026273 6.955872 6.953342 4.927116 3.138024 33 H 6.769172 3.403371 5.135354 4.350116 2.139138 34 H 4.122140 4.822746 5.735535 0.976186 3.334630 35 H 2.836567 2.326417 6.281823 3.369789 4.118076 36 H 2.451646 7.309006 10.639076 6.059127 6.879713 37 H 4.436542 8.877014 11.428037 6.642696 7.487720 38 H 6.779846 10.945598 12.729191 8.044032 9.012151 39 H 7.142914 9.811111 9.734255 5.817086 7.599751 40 H 4.955115 7.420409 7.951888 3.632009 5.708179 41 H 6.590047 4.525400 2.587797 2.258526 3.821795 42 H 8.914646 4.508470 2.604737 6.005802 6.156181 43 H 7.412437 2.555436 4.516676 5.785356 5.467443 44 H 4.107469 2.373775 6.216874 3.376425 2.075041 45 H 3.491255 3.898597 6.787762 2.717497 2.048734 46 H 4.241584 4.650331 5.506272 2.711267 5.286050 47 H 3.488908 4.359174 6.617113 3.994283 6.002270 48 H 4.632459 3.428446 4.935573 3.416824 5.308105 6 7 8 9 10 6 N 0.000000 7 N 2.259799 0.000000 8 N 4.595581 6.563074 0.000000 9 N 9.432593 11.553625 7.643620 0.000000 10 C 1.321685 1.361959 5.893762 10.261152 0.000000 11 C 2.208500 1.324334 5.771738 11.564824 2.098733 12 C 2.456078 3.617890 3.438472 10.160503 3.497559 13 C 3.369890 4.471853 3.013319 10.077678 4.370839 14 C 4.681812 5.947973 2.487882 10.072517 5.804534 15 C 5.859068 7.026802 3.184338 10.378695 6.913717 16 C 4.793898 6.490858 1.303082 8.904299 6.066793 17 C 6.103125 8.092645 2.309202 7.764465 7.417281 18 C 5.381247 7.488359 1.384542 6.867078 6.691324 19 C 8.499524 10.668631 6.503963 1.156835 9.405903 20 C 5.819185 8.044278 2.472317 5.393791 7.055555 21 C 6.764106 9.012113 3.750349 4.828757 7.960204 22 C 7.510616 9.767472 4.895861 3.506282 8.610206 23 C 7.435261 9.656094 5.107624 2.585175 8.450150 24 C 6.585789 8.759016 4.262339 3.506624 7.601524 25 C 5.725907 7.914167 2.877795 4.830449 6.863134 26 C 4.091284 4.435045 4.467923 11.407737 4.735838 27 C 4.477152 4.582656 5.215256 11.556100 4.889209 28 C 5.552603 5.157558 6.559153 12.862292 5.728750 29 C 6.238778 5.590638 7.246900 13.968261 6.382763 30 C 5.968463 5.464489 6.734468 13.856896 6.264724 31 C 4.961316 4.902686 5.414964 12.645362 5.487057 32 H 2.101562 2.154658 6.529175 10.024651 1.079571 33 H 3.237611 2.146883 6.246094 12.481787 3.154788 34 H 3.407713 5.170518 1.943557 8.207259 4.557395 35 H 5.119544 6.143057 3.324136 10.963145 6.176969 36 H 6.952456 8.960957 3.352117 7.723985 8.248633 37 H 7.133619 9.337423 4.096514 5.627520 8.349914 38 H 8.350141 10.594972 5.852846 3.491582 9.421279 39 H 6.831200 8.899407 4.895704 3.492746 7.735382 40 H 5.278529 7.360752 2.527992 5.639058 6.392906 41 H 4.282879 4.673070 4.956459 10.742939 4.718297 42 H 7.182211 6.315876 8.315905 14.962793 7.204853 43 H 6.755457 6.114263 7.497479 14.776100 7.016515 44 H 3.263153 3.960219 4.122666 11.074204 4.123290 45 H 2.528570 4.191440 2.832275 9.330211 3.758721 46 H 5.817830 7.120710 3.012032 9.658361 6.864631 47 H 6.744669 7.995757 3.473134 10.549337 7.858237 48 H 6.193285 7.029827 4.192829 11.344472 7.108801 11 12 13 14 15 11 C 0.000000 12 C 2.537481 0.000000 13 C 3.421086 1.562181 0.000000 14 C 4.823955 2.552037 1.575359 0.000000 15 C 5.947117 3.942437 2.589778 1.542421 0.000000 16 C 5.494262 2.990188 2.541593 1.510797 2.495288 17 C 7.256636 4.813176 4.844405 3.930192 4.697573 18 C 6.773460 4.446610 4.313365 3.687644 4.367131 19 C 10.598171 9.086284 8.998804 8.947224 9.283859 20 C 7.534323 5.451948 5.337167 4.953363 5.496839 21 C 8.564836 6.528767 6.603199 6.175539 6.782033 22 C 9.467876 7.615460 7.672432 7.373929 7.898622 23 C 9.464164 7.792977 7.698315 7.571108 7.956412 24 C 8.544220 6.919528 6.648292 6.618501 6.900285 25 C 7.536712 5.705491 5.384940 5.253794 5.592267 26 C 3.348461 2.540199 1.532891 2.557992 3.015905 27 C 3.796772 3.608280 2.544386 3.646217 3.698932 28 C 4.457655 4.750774 3.816269 4.789487 4.674927 29 C 4.752164 5.125029 4.369671 5.152573 5.101113 30 C 4.394400 4.436405 3.865045 4.447820 4.626628 31 C 3.692505 3.149075 2.576594 3.151687 3.610039 32 H 3.141100 4.483196 5.303030 6.718613 7.785793 33 H 1.078604 2.874304 3.610358 4.882955 5.938524 34 H 4.497178 2.710633 1.945565 2.479950 3.092776 35 H 4.906752 2.727532 2.170820 1.090704 2.152165 36 H 8.157636 5.758577 5.896919 4.962562 5.696559 37 H 8.818284 6.699730 6.908093 6.350138 7.057425 38 H 10.321415 8.487722 8.639547 8.304571 8.869998 39 H 8.780218 7.357909 6.975070 7.086758 7.242967 40 H 6.950672 5.187266 4.650224 4.627802 4.836501 41 H 4.098878 3.845046 2.737613 3.888031 3.870695 42 H 5.583147 6.172103 5.451541 6.200866 6.059747 43 H 5.026350 5.118190 4.713040 5.120458 5.327006 44 H 2.730275 1.089075 2.194696 2.803817 4.223978 45 H 3.309196 1.088405 2.179305 2.740905 4.203459 46 H 6.181434 4.280875 2.836606 2.184258 1.090936 47 H 6.878632 4.720533 3.532811 2.171797 1.091695 48 H 5.920084 4.258240 2.852320 2.182423 1.091052 16 17 18 19 20 16 C 0.000000 17 C 2.442346 0.000000 18 C 2.237701 1.371216 0.000000 19 C 7.756884 6.621213 5.710248 0.000000 20 C 3.607409 2.539371 1.473354 4.236957 0.000000 21 C 4.740822 3.026963 2.508263 3.720207 1.405201 22 C 5.997026 4.408112 3.781431 2.454179 2.428883 23 C 6.344982 5.217793 4.281914 1.428340 2.808618 24 C 5.555828 4.957379 3.773894 2.453847 2.429176 25 C 4.169977 3.777280 2.495087 3.721340 1.404190 26 C 3.892544 6.283718 5.801534 10.357561 6.816050 27 C 4.896332 7.268360 6.587894 10.571492 7.407172 28 C 6.148204 8.559337 7.936376 11.898724 8.781209 29 C 6.612546 9.035964 8.599328 12.965341 9.595853 30 C 5.911331 8.272146 8.020326 12.802311 9.156040 31 C 4.572838 6.912851 6.673202 11.569941 7.834555 32 H 6.861792 8.025944 7.218652 9.258224 7.382817 33 H 5.760216 7.661191 7.304618 11.485520 8.208221 34 H 2.437386 4.202023 3.196534 7.150425 3.816487 35 H 2.116819 4.264702 4.338835 9.823965 5.713996 36 H 3.498034 1.078004 2.214603 6.620212 2.945153 37 H 4.854279 2.733495 2.735425 4.580751 2.164255 38 H 6.883024 5.064004 4.651226 2.677822 3.408923 39 H 6.191639 5.895860 4.640188 2.677840 3.409250 40 H 3.791835 4.056016 2.698755 4.590043 2.153277 41 H 4.911330 7.161823 6.305225 9.801301 6.936786 42 H 7.674190 10.100445 9.671889 13.976001 10.661131 43 H 6.558899 8.838628 8.726936 13.703189 9.938252 44 H 3.378918 5.136200 5.042116 9.982206 6.189890 45 H 2.579540 3.956935 3.605437 8.243875 4.573688 46 H 2.786411 4.828179 4.216586 8.600728 5.110364 47 H 2.698471 4.503175 4.407527 9.445742 5.591260 48 H 3.448814 5.728695 5.423298 10.265423 6.546080 21 22 23 24 25 21 C 0.000000 22 C 1.385658 0.000000 23 C 2.414589 1.404153 0.000000 24 C 2.790034 2.427361 1.402548 0.000000 25 C 2.415137 2.790218 2.414744 1.387349 0.000000 26 C 8.111449 9.154098 9.096994 7.967715 6.750563 27 C 8.759209 9.667268 9.410392 8.169307 7.080020 28 C 10.137526 11.045077 10.762043 9.498100 8.434105 29 C 10.919500 11.926244 11.766418 10.553861 9.408503 30 C 10.417089 11.524897 11.527607 10.407708 9.171422 31 C 9.069682 10.201651 10.266850 9.199683 7.930865 32 H 8.196387 8.689600 8.436230 7.643626 7.084892 33 H 9.267444 10.252336 10.302258 9.363681 8.278663 34 H 5.164835 6.060215 5.897892 4.762546 3.562921 35 H 6.826257 8.096875 8.424190 7.558674 6.180107 36 H 2.923789 4.251146 5.288545 5.306965 4.310047 37 H 1.082582 2.128591 3.388266 3.872451 3.403046 38 H 2.144531 1.082641 2.159328 3.408807 3.872847 39 H 3.872830 3.409155 2.157914 1.082798 2.146214 40 H 3.396579 3.871698 3.393222 2.138719 1.081489 41 H 8.303331 9.096956 8.710878 7.420412 6.432939 42 H 11.991947 12.987096 12.797313 11.563876 10.441262 43 H 11.155575 12.315712 12.399579 11.323396 10.054006 44 H 7.189179 8.356317 8.657471 7.852590 6.599236 45 H 5.552182 6.655206 6.934417 6.182194 4.977856 46 H 6.458018 7.446369 7.336423 6.188158 4.961577 47 H 6.773198 7.931370 8.103653 7.153122 5.845454 48 H 7.847934 8.951806 8.960076 7.851564 6.570423 26 27 28 29 30 26 C 0.000000 27 C 1.398780 0.000000 28 C 2.409012 1.384149 0.000000 29 C 2.836858 2.433258 1.384041 0.000000 30 C 2.450441 2.787901 2.376590 1.392299 0.000000 31 C 1.396152 2.376662 2.712372 2.395183 1.384482 32 H 5.711319 5.731150 6.543848 7.282235 7.266687 33 H 3.180468 3.725039 4.138681 4.128482 3.630767 34 H 3.209165 3.611705 4.992901 5.888657 5.653005 35 H 2.794714 4.078217 5.038047 5.108092 4.152031 36 H 7.332270 8.340443 9.626650 10.072601 9.263511 37 H 8.431245 9.219491 10.586761 11.258445 10.632765 38 H 10.139792 10.698105 12.079236 12.932925 12.486385 39 H 8.173939 8.190773 9.464313 10.610058 10.605664 40 H 5.912619 6.126854 7.458473 8.479933 8.333358 41 H 2.150618 1.080247 2.142737 3.403374 3.867955 42 H 3.918821 3.408535 2.149325 1.082137 2.163975 43 H 3.415736 3.869851 3.372791 2.162274 1.082455 44 H 2.782698 4.036355 4.983849 5.060400 4.125885 45 H 3.478063 4.498440 5.726950 6.171247 5.474233 46 H 3.352637 3.695135 4.751713 5.440249 5.212382 47 H 4.020805 4.761020 5.658325 5.963076 5.389019 48 H 2.682367 3.236589 3.954876 4.238766 3.823329 31 32 33 34 35 31 C 0.000000 32 H 6.526982 0.000000 33 H 3.116093 4.167551 0.000000 34 H 4.456717 5.204902 5.047775 0.000000 35 H 2.878092 7.161170 4.768604 3.481832 0.000000 36 H 7.905396 8.806775 8.568919 5.242415 5.202115 37 H 9.260876 8.644509 9.460199 5.703860 6.849273 38 H 11.146220 9.458176 11.111028 7.087789 8.965641 39 H 9.475555 7.697015 9.623078 5.034345 8.089699 40 H 7.151689 6.680933 7.654880 2.752959 5.637345 41 H 3.365780 5.423697 4.290657 3.168370 4.554675 42 H 3.387515 8.060346 4.895970 6.938975 6.114308 43 H 2.136474 8.036596 4.122082 6.576334 4.623070 44 H 2.874262 5.156215 2.704420 3.677897 2.532662 45 H 4.146052 4.606725 3.803127 2.593016 3.016366 46 H 4.247829 7.636662 6.319855 2.693572 3.065946 47 H 4.415247 8.730076 6.836245 3.901576 2.496048 48 H 3.041833 8.024187 5.750869 3.765595 2.478263 36 37 38 39 40 36 H 0.000000 37 H 2.282590 0.000000 38 H 4.699928 2.448642 0.000000 39 H 6.322750 4.955228 4.304626 0.000000 40 H 4.791080 4.301241 4.954332 2.464522 0.000000 41 H 8.235531 8.871775 10.148205 7.341532 5.436165 42 H 11.133600 12.337712 13.999631 11.578014 9.492756 43 H 9.781351 11.290317 13.247543 11.572476 9.256526 44 H 6.012656 7.220211 9.176093 8.352137 6.130471 45 H 4.849954 5.677150 7.485865 6.730823 4.629364 46 H 5.839963 6.888727 8.463163 6.417559 4.104097 47 H 5.395528 6.948706 8.847837 7.578782 5.215406 48 H 6.723731 8.126461 9.934449 8.117396 5.746506 41 42 43 44 45 41 H 0.000000 42 H 4.287079 0.000000 43 H 4.950034 2.519391 0.000000 44 H 4.512836 6.061383 4.606305 0.000000 45 H 4.566899 7.229655 6.131820 1.765153 0.000000 46 H 3.562999 6.386919 6.034234 4.794805 4.461403 47 H 4.951459 6.871772 5.952882 4.884372 4.839901 48 H 3.622227 5.130719 4.501994 4.412732 4.755687 46 47 48 46 H 0.000000 47 H 1.770509 0.000000 48 H 1.772632 1.766917 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): 0.2257060 0.0705637 0.0648364 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 3100.7462472487 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.01D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.27D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-74642.chk" B after Tr= 0.000158 0.000115 -0.000148 Rot= 1.000000 -0.000005 0.000002 -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= 41292300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 728. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3622 1040. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 728. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 2997 2773. Error on total polarization charges = 0.02176 SCF Done: E(RB3LYP) = -1795.82639195 A.U. after 8 cycles NFock= 8 Conv=0.64D-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 -0.000002530 0.000003276 0.000004737 2 9 0.000000110 0.000001168 0.000001942 3 9 -0.000010289 0.000003017 0.000005584 4 8 -0.000000999 0.000001099 0.000004992 5 7 0.000006066 0.000008199 0.000004344 6 7 0.000002856 -0.000001292 0.000001727 7 7 -0.000004830 0.000010898 -0.000006198 8 7 -0.000000755 0.000000485 0.000003512 9 7 0.000006275 -0.000007496 0.000004889 10 6 -0.000006027 -0.000017377 0.000004456 11 6 0.000017319 0.000001798 -0.000007065 12 6 -0.000006111 -0.000006859 0.000000369 13 6 0.000016691 0.000007757 -0.000007778 14 6 -0.000021569 -0.000008489 0.000002518 15 6 0.000005593 0.000004066 -0.000000438 16 6 0.000007384 0.000003092 -0.000004065 17 6 -0.000002480 -0.000000349 -0.000004003 18 6 0.000002981 0.000003100 -0.000002645 19 6 -0.000006813 0.000004138 -0.000011781 20 6 -0.000002336 -0.000000899 0.000002236 21 6 -0.000001665 0.000001852 -0.000000466 22 6 0.000003621 -0.000003976 0.000004570 23 6 -0.000002703 -0.000001577 0.000001421 24 6 0.000005400 -0.000003978 -0.000003293 25 6 0.000001441 -0.000001839 -0.000001507 26 6 -0.000011001 0.000005284 0.000001955 27 6 -0.000005170 0.000005398 -0.000002686 28 6 0.000019108 -0.000008462 -0.000005706 29 6 -0.000012756 0.000005252 0.000004817 30 6 0.000002812 0.000001536 -0.000006283 31 6 0.000005247 -0.000004443 0.000007953 32 1 0.000001167 -0.000000823 -0.000002155 33 1 -0.000001437 -0.000001710 0.000003337 34 1 0.000002251 -0.000004729 0.000003629 35 1 0.000000516 -0.000000506 0.000001850 36 1 0.000001485 0.000001025 0.000001292 37 1 0.000001885 -0.000001285 -0.000001117 38 1 0.000000298 -0.000000780 -0.000002009 39 1 -0.000001845 -0.000001818 -0.000001640 40 1 -0.000001504 -0.000000192 -0.000001295 41 1 -0.000000114 -0.000001513 -0.000002493 42 1 -0.000001668 0.000001697 -0.000000953 43 1 0.000000665 0.000001780 0.000000574 44 1 0.000001244 0.000000030 0.000001952 45 1 0.000001709 0.000000731 -0.000000933 46 1 -0.000003852 -0.000000402 -0.000000889 47 1 -0.000002702 0.000001939 0.000000839 48 1 -0.000002968 0.000002177 0.000001903 ------------------------------------------------------------------- Cartesian Forces: Max 0.000021569 RMS 0.000005372 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000012822 RMS 0.000002588 Search for a local minimum. Step number 19 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 DE= -1.94D-08 DEPred=-1.41D-08 R= 1.38D+00 Trust test= 1.38D+00 RLast= 1.32D-03 DXMaxT set to 4.23D-01 ITU= 0 0 0 0 0 0 1 1 1 1 1 0 1 0 1 0 -1 1 0 Eigenvalues --- 0.00118 0.00164 0.00230 0.00326 0.00366 Eigenvalues --- 0.00740 0.00852 0.01241 0.01527 0.01598 Eigenvalues --- 0.01762 0.01835 0.01925 0.02040 0.02056 Eigenvalues --- 0.02113 0.02120 0.02144 0.02158 0.02158 Eigenvalues --- 0.02162 0.02189 0.02194 0.02203 0.02228 Eigenvalues --- 0.02237 0.02256 0.02273 0.02281 0.02286 Eigenvalues --- 0.02339 0.02460 0.02483 0.02749 0.03907 Eigenvalues --- 0.04334 0.04452 0.05026 0.05199 0.05385 Eigenvalues --- 0.05443 0.05572 0.05844 0.06002 0.06347 Eigenvalues --- 0.07158 0.08179 0.08612 0.09749 0.12792 Eigenvalues --- 0.14788 0.15780 0.15936 0.15962 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16002 0.16006 Eigenvalues --- 0.16011 0.16061 0.16153 0.16891 0.17431 Eigenvalues --- 0.18211 0.19183 0.20834 0.22032 0.22095 Eigenvalues --- 0.22429 0.22813 0.22966 0.23234 0.23604 Eigenvalues --- 0.23997 0.24400 0.24523 0.24745 0.24943 Eigenvalues --- 0.24993 0.25064 0.25328 0.25358 0.25734 Eigenvalues --- 0.27193 0.28170 0.28343 0.28609 0.29350 Eigenvalues --- 0.30336 0.32144 0.34248 0.34600 0.34718 Eigenvalues --- 0.34767 0.34833 0.35081 0.35161 0.35493 Eigenvalues --- 0.35616 0.35646 0.35679 0.35702 0.35718 Eigenvalues --- 0.35797 0.35995 0.36147 0.36245 0.36838 Eigenvalues --- 0.37148 0.37682 0.41029 0.41463 0.41907 Eigenvalues --- 0.42176 0.42850 0.44230 0.45192 0.45802 Eigenvalues --- 0.46338 0.46389 0.46456 0.46713 0.47304 Eigenvalues --- 0.47643 0.48169 0.48937 0.49434 0.50247 Eigenvalues --- 0.51370 0.51438 0.53138 0.54356 0.59276 Eigenvalues --- 0.63771 0.64535 1.30520 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-5.70897176D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.13549 0.02252 -0.15801 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00016661 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30529 0.00000 -0.00001 0.00002 0.00001 3.30529 R2 3.25857 -0.00000 0.00000 -0.00001 -0.00001 3.25857 R3 2.58392 0.00000 0.00000 0.00000 0.00000 2.58392 R4 2.57290 -0.00001 -0.00000 -0.00003 -0.00004 2.57286 R5 2.67876 0.00001 -0.00000 0.00000 0.00000 2.67876 R6 1.84472 0.00001 -0.00000 0.00001 0.00000 1.84473 R7 2.57110 -0.00000 -0.00000 -0.00001 -0.00001 2.57110 R8 2.54853 0.00001 0.00000 0.00001 0.00001 2.54854 R9 2.75264 0.00001 0.00000 0.00002 0.00002 2.75266 R10 2.49762 -0.00001 0.00000 -0.00001 -0.00001 2.49761 R11 2.57373 0.00001 -0.00000 0.00002 0.00002 2.57375 R12 2.50263 -0.00001 0.00000 -0.00001 -0.00001 2.50262 R13 2.46247 0.00000 0.00001 -0.00000 0.00001 2.46247 R14 2.61640 -0.00000 -0.00000 -0.00000 -0.00001 2.61640 R15 2.18610 0.00001 0.00000 0.00001 0.00001 2.18611 R16 2.04009 -0.00000 -0.00000 -0.00000 -0.00000 2.04009 R17 2.03827 -0.00000 -0.00000 -0.00000 -0.00000 2.03826 R18 2.95209 -0.00000 0.00000 -0.00001 -0.00001 2.95209 R19 2.05805 -0.00000 -0.00000 -0.00000 -0.00000 2.05805 R20 2.05679 -0.00000 -0.00000 -0.00001 -0.00001 2.05678 R21 2.97700 0.00001 0.00000 0.00006 0.00007 2.97706 R22 2.89674 -0.00000 0.00000 -0.00000 -0.00000 2.89674 R23 2.91475 -0.00000 0.00000 -0.00001 -0.00001 2.91474 R24 2.85499 -0.00000 -0.00000 -0.00001 -0.00001 2.85498 R25 2.06113 -0.00000 -0.00000 -0.00001 -0.00001 2.06112 R26 2.06157 -0.00000 -0.00000 -0.00000 -0.00001 2.06156 R27 2.06301 0.00000 -0.00000 0.00000 0.00000 2.06301 R28 2.06179 -0.00000 -0.00000 -0.00000 -0.00000 2.06179 R29 2.59122 0.00000 -0.00000 0.00000 0.00000 2.59122 R30 2.03713 -0.00000 -0.00000 0.00000 -0.00000 2.03713 R31 2.78424 0.00000 0.00000 0.00000 0.00001 2.78424 R32 2.69917 -0.00000 -0.00000 -0.00001 -0.00001 2.69916 R33 2.65544 0.00000 0.00000 0.00000 0.00000 2.65545 R34 2.65354 0.00000 0.00000 0.00001 0.00001 2.65354 R35 2.61851 0.00000 -0.00000 0.00000 0.00000 2.61852 R36 2.04578 -0.00000 0.00000 -0.00001 -0.00001 2.04578 R37 2.65346 0.00000 0.00000 0.00000 0.00000 2.65347 R38 2.04589 -0.00000 0.00000 -0.00000 -0.00000 2.04589 R39 2.65043 0.00000 0.00000 0.00001 0.00001 2.65044 R40 2.62171 0.00000 0.00000 0.00000 0.00000 2.62171 R41 2.04619 -0.00000 0.00000 -0.00000 -0.00000 2.04619 R42 2.04372 0.00000 -0.00000 0.00000 0.00000 2.04372 R43 2.64331 0.00000 -0.00000 0.00001 0.00001 2.64332 R44 2.63835 -0.00001 0.00000 -0.00002 -0.00002 2.63833 R45 2.61566 -0.00000 0.00000 -0.00000 0.00000 2.61566 R46 2.04137 0.00000 0.00000 0.00000 0.00000 2.04137 R47 2.61546 0.00001 -0.00000 0.00002 0.00002 2.61548 R48 2.63106 -0.00001 0.00000 -0.00002 -0.00002 2.63105 R49 2.04494 0.00000 0.00000 0.00000 0.00001 2.04495 R50 2.61629 0.00000 -0.00000 0.00001 0.00001 2.61630 R51 2.04554 -0.00000 -0.00000 -0.00000 -0.00000 2.04554 A1 1.55958 -0.00000 0.00000 -0.00000 -0.00000 1.55958 A2 1.87269 0.00001 0.00000 0.00003 0.00004 1.87272 A3 1.90609 0.00000 -0.00000 0.00000 0.00000 1.90610 A4 2.11713 -0.00001 -0.00001 -0.00002 -0.00004 2.11710 A5 2.25992 0.00000 0.00002 0.00002 0.00004 2.25996 A6 1.79538 -0.00000 0.00000 -0.00001 -0.00000 1.79538 A7 1.79325 -0.00001 0.00000 -0.00001 -0.00001 1.79325 A8 1.96694 -0.00000 -0.00000 0.00000 -0.00000 1.96694 A9 2.00205 0.00001 -0.00000 0.00001 0.00001 2.00206 A10 2.12600 -0.00000 -0.00000 0.00001 0.00000 2.12601 A11 2.15511 -0.00000 0.00001 -0.00002 -0.00001 2.15510 A12 1.92799 0.00000 -0.00000 0.00000 0.00000 1.92799 A13 2.15055 -0.00000 0.00000 -0.00004 -0.00004 2.15051 A14 2.20459 0.00000 -0.00000 0.00003 0.00003 2.20463 A15 1.98761 -0.00000 -0.00001 0.00000 -0.00001 1.98760 A16 1.89076 0.00000 0.00002 0.00001 0.00003 1.89079 A17 1.85560 -0.00000 -0.00002 -0.00001 -0.00003 1.85557 A18 1.92814 0.00000 0.00001 -0.00000 0.00001 1.92815 A19 1.90777 0.00000 -0.00001 0.00000 -0.00001 1.90776 A20 1.89049 -0.00000 -0.00000 -0.00000 -0.00001 1.89048 A21 1.91403 -0.00000 -0.00001 0.00001 -0.00001 1.91402 A22 1.92428 0.00000 0.00000 0.00000 0.00000 1.92428 A23 1.86721 0.00000 -0.00001 0.00007 0.00006 1.86727 A24 1.89989 -0.00000 0.00001 -0.00003 -0.00002 1.89987 A25 1.92529 -0.00000 0.00001 -0.00003 -0.00002 1.92527 A26 1.93310 -0.00000 -0.00000 -0.00001 -0.00002 1.93309 A27 1.96047 -0.00000 -0.00000 -0.00001 -0.00001 1.96046 A28 1.93497 -0.00001 -0.00001 -0.00002 -0.00003 1.93494 A29 1.87858 0.00000 0.00001 0.00001 0.00001 1.87859 A30 1.91322 0.00001 0.00000 0.00004 0.00004 1.91327 A31 1.89227 -0.00000 -0.00000 -0.00001 -0.00001 1.89226 A32 1.88188 -0.00000 0.00000 -0.00001 -0.00000 1.88188 A33 1.93596 0.00000 0.00000 0.00003 0.00004 1.93600 A34 1.91797 -0.00000 -0.00001 -0.00002 -0.00002 1.91795 A35 1.93329 -0.00000 -0.00000 -0.00002 -0.00002 1.93327 A36 1.89234 -0.00000 -0.00000 -0.00000 -0.00000 1.89233 A37 1.89649 0.00000 0.00000 0.00001 0.00001 1.89650 A38 1.88657 0.00000 0.00000 -0.00001 -0.00001 1.88656 A39 1.97973 0.00000 0.00000 -0.00000 -0.00000 1.97973 A40 2.13675 -0.00000 0.00002 -0.00002 -0.00000 2.13675 A41 2.16644 0.00000 -0.00002 0.00003 0.00001 2.16644 A42 1.93145 0.00000 -0.00000 0.00000 0.00000 1.93145 A43 2.09943 -0.00000 0.00000 0.00000 0.00000 2.09943 A44 2.25219 -0.00000 0.00000 -0.00001 -0.00000 2.25219 A45 1.98704 -0.00000 0.00000 0.00000 0.00000 1.98704 A46 2.09007 0.00000 0.00000 -0.00000 0.00000 2.09007 A47 2.20599 -0.00000 -0.00001 -0.00000 -0.00001 2.20598 A48 2.11563 0.00000 -0.00000 0.00001 0.00001 2.11563 A49 2.09832 -0.00000 -0.00000 -0.00001 -0.00001 2.09831 A50 2.06923 0.00000 0.00000 0.00000 0.00001 2.06924 A51 2.11159 -0.00000 -0.00000 -0.00000 -0.00000 2.11159 A52 2.10055 -0.00000 -0.00000 -0.00000 -0.00000 2.10055 A53 2.07099 0.00000 0.00000 0.00000 0.00000 2.07099 A54 2.09228 -0.00000 -0.00000 -0.00001 -0.00001 2.09227 A55 2.09697 -0.00000 0.00000 -0.00000 -0.00000 2.09696 A56 2.09392 0.00000 0.00000 0.00001 0.00001 2.09393 A57 2.09600 -0.00000 -0.00000 -0.00000 -0.00001 2.09600 A58 2.09750 -0.00000 -0.00000 -0.00001 -0.00001 2.09749 A59 2.08968 0.00000 0.00000 0.00001 0.00002 2.08970 A60 2.09240 -0.00000 -0.00000 -0.00001 -0.00001 2.09239 A61 2.09376 0.00000 0.00000 0.00001 0.00001 2.09377 A62 2.09702 0.00000 0.00000 0.00000 0.00000 2.09702 A63 2.11116 0.00000 -0.00000 0.00000 0.00000 2.11117 A64 2.08553 -0.00000 -0.00000 -0.00001 -0.00001 2.08552 A65 2.08647 0.00000 0.00000 0.00001 0.00001 2.08648 A66 2.10070 0.00000 -0.00000 0.00002 0.00002 2.10072 A67 2.14916 -0.00000 0.00000 -0.00002 -0.00001 2.14914 A68 2.03329 -0.00000 0.00000 -0.00001 -0.00001 2.03328 A69 2.09284 0.00000 0.00000 0.00002 0.00002 2.09286 A70 2.09081 0.00000 -0.00000 0.00001 0.00000 2.09081 A71 2.09954 -0.00000 0.00000 -0.00003 -0.00002 2.09951 A72 2.06430 0.00000 0.00000 0.00001 0.00001 2.06432 A73 2.07133 0.00000 0.00000 0.00002 0.00002 2.07135 A74 2.14755 -0.00000 -0.00000 -0.00003 -0.00003 2.14752 A75 2.05502 0.00000 0.00000 0.00001 0.00001 2.05503 A76 2.10805 -0.00000 -0.00000 -0.00000 -0.00001 2.10804 A77 2.12012 -0.00000 0.00000 -0.00001 -0.00001 2.12011 A78 2.08067 0.00000 -0.00000 0.00000 -0.00000 2.08067 A79 2.11681 -0.00000 -0.00000 -0.00001 -0.00001 2.11680 A80 2.08570 0.00000 0.00000 0.00001 0.00001 2.08571 A81 2.08227 -0.00000 0.00000 -0.00001 -0.00000 2.08227 A82 2.04391 0.00000 -0.00000 0.00000 0.00000 2.04391 A83 2.15700 0.00000 -0.00000 0.00000 0.00000 2.15701 A84 3.14129 -0.00000 -0.00000 -0.00001 -0.00002 3.14128 A85 3.14209 0.00000 0.00002 -0.00001 0.00001 3.14210 D1 -0.00103 -0.00000 0.00000 -0.00003 -0.00002 -0.00105 D2 3.11641 -0.00000 0.00001 -0.00003 -0.00001 3.11640 D3 0.00593 0.00000 -0.00000 0.00003 0.00003 0.00596 D4 -3.12088 0.00000 0.00001 -0.00001 0.00000 -3.12087 D5 1.32256 -0.00000 0.00010 -0.00005 0.00005 1.32261 D6 -0.76917 0.00000 0.00009 -0.00001 0.00008 -0.76909 D7 -2.87249 0.00000 0.00010 -0.00004 0.00006 -2.87243 D8 -0.00406 0.00000 0.00001 -0.00002 -0.00001 -0.00407 D9 -3.13771 -0.00000 0.00002 -0.00005 -0.00003 -3.13774 D10 0.00396 -0.00000 -0.00002 -0.00002 -0.00004 0.00392 D11 -3.12691 0.00000 -0.00001 0.00004 0.00003 -3.12688 D12 3.13676 -0.00000 -0.00003 0.00001 -0.00001 3.13675 D13 0.00589 0.00000 -0.00002 0.00008 0.00006 0.00595 D14 -1.61501 0.00000 -0.00019 0.00003 -0.00016 -1.61517 D15 2.51538 0.00000 -0.00022 0.00002 -0.00020 2.51518 D16 0.48678 0.00000 -0.00022 0.00003 -0.00019 0.48659 D17 1.53630 -0.00000 -0.00019 -0.00000 -0.00019 1.53611 D18 -0.61650 -0.00000 -0.00021 -0.00001 -0.00023 -0.61672 D19 -2.64510 -0.00000 -0.00022 -0.00001 -0.00022 -2.64532 D20 0.00298 0.00000 -0.00000 0.00005 0.00005 0.00304 D21 3.13743 -0.00000 -0.00000 -0.00001 -0.00001 3.13742 D22 -0.00071 -0.00000 -0.00001 -0.00007 -0.00008 -0.00079 D23 -3.13503 -0.00000 -0.00001 -0.00000 -0.00001 -3.13504 D24 -0.00198 0.00000 0.00002 0.00005 0.00007 -0.00192 D25 3.12848 -0.00000 0.00001 -0.00002 -0.00001 3.12847 D26 -0.00419 0.00000 -0.00000 0.00001 0.00001 -0.00418 D27 -3.12116 0.00000 -0.00001 0.00002 0.00000 -3.12115 D28 0.00900 0.00000 -0.00000 0.00001 0.00001 0.00901 D29 3.13711 -0.00000 -0.00000 -0.00003 -0.00003 3.13708 D30 0.95754 0.00000 -0.00005 -0.00006 -0.00010 0.95743 D31 3.06411 -0.00000 -0.00005 -0.00007 -0.00012 3.06399 D32 -1.09466 -0.00000 -0.00004 -0.00012 -0.00016 -1.09483 D33 3.08987 0.00000 -0.00002 -0.00004 -0.00006 3.08981 D34 -1.08675 0.00000 -0.00001 -0.00005 -0.00007 -1.08682 D35 1.03767 -0.00000 -0.00000 -0.00011 -0.00011 1.03755 D36 -1.11471 0.00000 -0.00002 -0.00004 -0.00006 -1.11477 D37 0.99185 0.00000 -0.00001 -0.00006 -0.00007 0.99178 D38 3.11627 -0.00000 -0.00000 -0.00011 -0.00012 3.11615 D39 -1.09248 -0.00000 0.00001 -0.00006 -0.00004 -1.09252 D40 1.05470 -0.00000 0.00001 -0.00003 -0.00002 1.05468 D41 3.10902 -0.00000 0.00001 -0.00004 -0.00003 3.10898 D42 3.09045 -0.00000 0.00002 -0.00005 -0.00003 3.09043 D43 -1.04555 0.00000 0.00001 -0.00001 0.00000 -1.04555 D44 1.00876 -0.00000 0.00002 -0.00003 -0.00001 1.00875 D45 0.97080 0.00000 0.00000 0.00002 0.00002 0.97082 D46 3.11798 0.00000 -0.00000 0.00005 0.00005 3.11803 D47 -1.11089 0.00000 0.00000 0.00003 0.00003 -1.11086 D48 -0.01630 0.00000 0.00002 -0.00002 -0.00000 -0.01630 D49 3.13499 0.00000 0.00001 0.00000 0.00001 3.13500 D50 2.06458 0.00000 0.00000 0.00001 0.00002 2.06460 D51 -1.06732 0.00000 -0.00000 0.00003 0.00003 -1.06728 D52 -2.11398 -0.00000 0.00002 -0.00005 -0.00003 -2.11401 D53 1.03731 -0.00000 0.00002 -0.00003 -0.00002 1.03729 D54 1.03398 -0.00000 0.00001 0.00004 0.00005 1.03403 D55 3.12622 -0.00000 0.00001 0.00005 0.00005 3.12628 D56 -1.07357 -0.00000 0.00001 0.00001 0.00002 -1.07356 D57 -1.12537 0.00000 0.00002 0.00004 0.00006 -1.12531 D58 0.96687 0.00000 0.00002 0.00005 0.00007 0.96694 D59 3.05026 0.00000 0.00001 0.00002 0.00003 3.05029 D60 3.10765 0.00000 0.00001 0.00003 0.00005 3.10769 D61 -1.08330 0.00000 0.00001 0.00004 0.00006 -1.08324 D62 1.00009 -0.00000 0.00001 0.00001 0.00002 1.00011 D63 2.32304 -0.00000 -0.00011 -0.00003 -0.00015 2.32290 D64 -0.84532 -0.00000 -0.00010 -0.00004 -0.00014 -0.84545 D65 -1.78591 -0.00000 -0.00012 -0.00003 -0.00015 -1.78606 D66 1.32892 -0.00000 -0.00011 -0.00004 -0.00014 1.32878 D67 0.27075 0.00000 -0.00012 -0.00002 -0.00015 0.27060 D68 -2.89761 0.00000 -0.00011 -0.00003 -0.00014 -2.89775 D69 -0.00958 -0.00000 0.00000 -0.00003 -0.00003 -0.00961 D70 -3.13663 -0.00000 0.00001 0.00001 0.00002 -3.13661 D71 3.11557 0.00000 -0.00001 0.00001 -0.00000 3.11557 D72 -0.01147 0.00000 -0.00001 0.00005 0.00004 -0.01143 D73 2.94141 0.00000 -0.00005 0.00009 0.00004 2.94144 D74 -0.20345 0.00000 -0.00006 0.00009 0.00003 -0.20342 D75 -0.21551 -0.00000 -0.00006 0.00004 -0.00001 -0.21552 D76 2.92282 -0.00000 -0.00006 0.00004 -0.00002 2.92280 D77 3.13179 -0.00000 -0.00001 0.00000 -0.00001 3.13179 D78 -0.02142 0.00000 -0.00001 0.00002 0.00001 -0.02141 D79 -0.00659 0.00000 -0.00000 0.00000 -0.00000 -0.00660 D80 3.12337 0.00000 -0.00001 0.00002 0.00002 3.12339 D81 -3.13334 0.00000 0.00001 0.00000 0.00001 -3.13333 D82 0.00106 0.00000 0.00001 0.00000 0.00001 0.00106 D83 0.00508 0.00000 0.00000 0.00000 0.00000 0.00508 D84 3.13947 0.00000 0.00000 0.00000 0.00001 3.13948 D85 0.00393 0.00000 0.00000 0.00000 0.00000 0.00393 D86 3.13904 0.00000 -0.00000 0.00000 0.00000 3.13904 D87 -3.12624 -0.00000 0.00000 -0.00002 -0.00002 -3.12625 D88 0.00888 -0.00000 0.00000 -0.00002 -0.00002 0.00886 D89 3.14028 -0.00000 0.00000 -0.00001 -0.00001 3.14027 D90 0.00037 -0.00000 0.00000 -0.00001 -0.00000 0.00036 D91 0.00515 -0.00000 0.00000 -0.00001 -0.00001 0.00514 D92 -3.13476 -0.00000 0.00000 -0.00001 -0.00000 -3.13476 D93 3.14142 0.00000 -0.00000 0.00001 0.00001 3.14143 D94 0.00205 0.00000 -0.00000 0.00001 0.00001 0.00206 D95 -0.00186 0.00000 -0.00000 0.00001 0.00001 -0.00185 D96 -3.14123 0.00000 -0.00000 0.00001 0.00001 -3.14122 D97 -0.00092 -0.00000 -0.00000 -0.00000 -0.00000 -0.00092 D98 -3.13531 -0.00000 0.00000 -0.00001 -0.00001 -3.13532 D99 3.13845 -0.00000 -0.00000 -0.00001 -0.00001 3.13844 D100 0.00405 -0.00000 -0.00000 -0.00001 -0.00001 0.00404 D101 -3.13326 0.00000 -0.00000 0.00002 0.00002 -3.13325 D102 0.01067 0.00000 -0.00001 0.00004 0.00003 0.01071 D103 -0.00074 0.00000 0.00000 0.00000 0.00000 -0.00074 D104 -3.13999 0.00000 -0.00000 0.00002 0.00002 -3.13997 D105 -0.00644 -0.00000 -0.00000 -0.00000 -0.00000 -0.00644 D106 3.13458 -0.00000 0.00000 -0.00002 -0.00001 3.13456 D107 -3.13869 -0.00000 -0.00001 0.00002 0.00001 -3.13868 D108 0.00233 0.00000 -0.00000 0.00000 0.00000 0.00233 D109 3.14068 -0.00000 0.00000 -0.00001 -0.00000 3.14068 D110 -0.00108 -0.00000 -0.00000 -0.00001 -0.00001 -0.00109 D111 -0.00326 -0.00000 0.00000 -0.00003 -0.00002 -0.00329 D112 3.13816 -0.00000 0.00000 -0.00002 -0.00002 3.13813 D113 -3.14039 0.00000 -0.00000 0.00000 0.00000 -3.14039 D114 0.00105 -0.00000 -0.00000 0.00000 -0.00000 0.00105 D115 0.00137 0.00000 0.00000 0.00000 0.00001 0.00138 D116 -3.14037 0.00000 -0.00000 0.00000 -0.00000 -3.14037 D117 0.00017 -0.00000 -0.00000 -0.00000 -0.00000 0.00017 D118 -3.14091 -0.00000 -0.00000 -0.00001 -0.00001 -3.14093 D119 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14126 D120 0.00083 -0.00000 0.00000 -0.00001 -0.00001 0.00082 D121 3.13896 0.00000 0.00001 -0.00002 -0.00001 3.13894 D122 -0.00208 -0.00000 0.00000 -0.00000 -0.00000 -0.00208 D123 -0.00313 0.00000 0.00001 -0.00001 -0.00000 -0.00313 D124 3.13902 0.00000 0.00000 0.00001 0.00001 3.13903 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000993 0.001800 YES RMS Displacement 0.000167 0.001200 YES Predicted change in Energy=-4.497874D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,16) 1.7491 -DE/DX = 0.0 ! ! R2 R(1,17) 1.7244 -DE/DX = 0.0 ! ! R3 R(2,31) 1.3673 -DE/DX = 0.0 ! ! R4 R(3,28) 1.3615 -DE/DX = 0.0 ! ! R5 R(4,13) 1.4175 -DE/DX = 0.0 ! ! R6 R(4,34) 0.9762 -DE/DX = 0.0 ! ! R7 R(5,6) 1.3606 -DE/DX = 0.0 ! ! R8 R(5,11) 1.3486 -DE/DX = 0.0 ! ! R9 R(5,12) 1.4566 -DE/DX = 0.0 ! ! R10 R(6,10) 1.3217 -DE/DX = 0.0 ! ! R11 R(7,10) 1.362 -DE/DX = 0.0 ! ! R12 R(7,11) 1.3243 -DE/DX = 0.0 ! ! R13 R(8,16) 1.3031 -DE/DX = 0.0 ! ! R14 R(8,18) 1.3845 -DE/DX = 0.0 ! ! R15 R(9,19) 1.1568 -DE/DX = 0.0 ! ! R16 R(10,32) 1.0796 -DE/DX = 0.0 ! ! R17 R(11,33) 1.0786 -DE/DX = 0.0 ! ! R18 R(12,13) 1.5622 -DE/DX = 0.0 ! ! R19 R(12,44) 1.0891 -DE/DX = 0.0 ! ! R20 R(12,45) 1.0884 -DE/DX = 0.0 ! ! R21 R(13,14) 1.5754 -DE/DX = 0.0 ! ! R22 R(13,26) 1.5329 -DE/DX = 0.0 ! ! R23 R(14,15) 1.5424 -DE/DX = 0.0 ! ! R24 R(14,16) 1.5108 -DE/DX = 0.0 ! ! R25 R(14,35) 1.0907 -DE/DX = 0.0 ! ! R26 R(15,46) 1.0909 -DE/DX = 0.0 ! ! R27 R(15,47) 1.0917 -DE/DX = 0.0 ! ! R28 R(15,48) 1.0911 -DE/DX = 0.0 ! ! R29 R(17,18) 1.3712 -DE/DX = 0.0 ! ! R30 R(17,36) 1.078 -DE/DX = 0.0 ! ! R31 R(18,20) 1.4734 -DE/DX = 0.0 ! ! R32 R(19,23) 1.4283 -DE/DX = 0.0 ! ! R33 R(20,21) 1.4052 -DE/DX = 0.0 ! ! R34 R(20,25) 1.4042 -DE/DX = 0.0 ! ! R35 R(21,22) 1.3857 -DE/DX = 0.0 ! ! R36 R(21,37) 1.0826 -DE/DX = 0.0 ! ! R37 R(22,23) 1.4042 -DE/DX = 0.0 ! ! R38 R(22,38) 1.0826 -DE/DX = 0.0 ! ! R39 R(23,24) 1.4025 -DE/DX = 0.0 ! ! R40 R(24,25) 1.3873 -DE/DX = 0.0 ! ! R41 R(24,39) 1.0828 -DE/DX = 0.0 ! ! R42 R(25,40) 1.0815 -DE/DX = 0.0 ! ! R43 R(26,27) 1.3988 -DE/DX = 0.0 ! ! R44 R(26,31) 1.3962 -DE/DX = 0.0 ! ! R45 R(27,28) 1.3841 -DE/DX = 0.0 ! ! R46 R(27,41) 1.0802 -DE/DX = 0.0 ! ! R47 R(28,29) 1.384 -DE/DX = 0.0 ! ! R48 R(29,30) 1.3923 -DE/DX = 0.0 ! ! R49 R(29,42) 1.0821 -DE/DX = 0.0 ! ! R50 R(30,31) 1.3845 -DE/DX = 0.0 ! ! R51 R(30,43) 1.0825 -DE/DX = 0.0 ! ! A1 A(16,1,17) 89.3573 -DE/DX = 0.0 ! ! A2 A(13,4,34) 107.297 -DE/DX = 0.0 ! ! A3 A(6,5,11) 109.2111 -DE/DX = 0.0 ! ! A4 A(6,5,12) 121.3029 -DE/DX = 0.0 ! ! A5 A(11,5,12) 129.4841 -DE/DX = 0.0 ! ! A6 A(5,6,10) 102.8677 -DE/DX = 0.0 ! ! A7 A(10,7,11) 102.7459 -DE/DX = 0.0 ! ! A8 A(16,8,18) 112.6973 -DE/DX = 0.0 ! ! A9 A(6,10,7) 114.7091 -DE/DX = 0.0 ! ! A10 A(6,10,32) 121.8109 -DE/DX = 0.0 ! ! A11 A(7,10,32) 123.4787 -DE/DX = 0.0 ! ! A12 A(5,11,7) 110.4656 -DE/DX = 0.0 ! ! A13 A(5,11,33) 123.2174 -DE/DX = 0.0 ! ! A14 A(7,11,33) 126.3138 -DE/DX = 0.0 ! ! A15 A(5,12,13) 113.8816 -DE/DX = 0.0 ! ! A16 A(5,12,44) 108.3324 -DE/DX = 0.0 ! ! A17 A(5,12,45) 106.3181 -DE/DX = 0.0 ! ! A18 A(13,12,44) 110.4742 -DE/DX = 0.0 ! ! A19 A(13,12,45) 109.3071 -DE/DX = 0.0 ! ! A20 A(44,12,45) 108.3171 -DE/DX = 0.0 ! ! A21 A(4,13,12) 109.6658 -DE/DX = 0.0 ! ! A22 A(4,13,14) 110.253 -DE/DX = 0.0 ! ! A23 A(4,13,26) 106.9832 -DE/DX = 0.0 ! ! A24 A(12,13,14) 108.8558 -DE/DX = 0.0 ! ! A25 A(12,13,26) 110.311 -DE/DX = 0.0 ! ! A26 A(14,13,26) 110.7588 -DE/DX = 0.0 ! ! A27 A(13,14,15) 112.3264 -DE/DX = 0.0 ! ! A28 A(13,14,16) 110.8655 -DE/DX = 0.0 ! ! A29 A(13,14,35) 107.6345 -DE/DX = 0.0 ! ! A30 A(15,14,16) 109.6195 -DE/DX = 0.0 ! ! A31 A(15,14,35) 108.4192 -DE/DX = 0.0 ! ! A32 A(16,14,35) 107.8239 -DE/DX = 0.0 ! ! A33 A(14,15,46) 110.9224 -DE/DX = 0.0 ! ! A34 A(14,15,47) 109.8917 -DE/DX = 0.0 ! ! A35 A(14,15,48) 110.7694 -DE/DX = 0.0 ! ! A36 A(46,15,47) 108.423 -DE/DX = 0.0 ! ! A37 A(46,15,48) 108.6608 -DE/DX = 0.0 ! ! A38 A(47,15,48) 108.0926 -DE/DX = 0.0 ! ! A39 A(1,16,8) 113.43 -DE/DX = 0.0 ! ! A40 A(1,16,14) 122.4267 -DE/DX = 0.0 ! ! A41 A(8,16,14) 124.1277 -DE/DX = 0.0 ! ! A42 A(1,17,18) 110.664 -DE/DX = 0.0 ! ! A43 A(1,17,36) 120.2883 -DE/DX = 0.0 ! ! A44 A(18,17,36) 129.0411 -DE/DX = 0.0 ! ! A45 A(8,18,17) 113.8488 -DE/DX = 0.0 ! ! A46 A(8,18,20) 119.7523 -DE/DX = 0.0 ! ! A47 A(17,18,20) 126.3938 -DE/DX = 0.0 ! ! A48 A(18,20,21) 121.2165 -DE/DX = 0.0 ! ! A49 A(18,20,25) 120.2251 -DE/DX = 0.0 ! ! A50 A(21,20,25) 118.5581 -DE/DX = 0.0 ! ! A51 A(20,21,22) 120.9853 -DE/DX = 0.0 ! ! A52 A(20,21,37) 120.3525 -DE/DX = 0.0 ! ! A53 A(22,21,37) 118.6589 -DE/DX = 0.0 ! ! A54 A(21,22,23) 119.8788 -DE/DX = 0.0 ! ! A55 A(21,22,38) 120.1474 -DE/DX = 0.0 ! ! A56 A(23,22,38) 119.9728 -DE/DX = 0.0 ! ! A57 A(19,23,22) 120.0921 -DE/DX = 0.0 ! ! A58 A(19,23,24) 120.1778 -DE/DX = 0.0 ! ! A59 A(22,23,24) 119.73 -DE/DX = 0.0 ! ! A60 A(23,24,25) 119.8859 -DE/DX = 0.0 ! ! A61 A(23,24,39) 119.9635 -DE/DX = 0.0 ! ! A62 A(25,24,39) 120.1504 -DE/DX = 0.0 ! ! A63 A(20,25,24) 120.9608 -DE/DX = 0.0 ! ! A64 A(20,25,40) 119.4919 -DE/DX = 0.0 ! ! A65 A(24,25,40) 119.546 -DE/DX = 0.0 ! ! A66 A(13,26,27) 120.3614 -DE/DX = 0.0 ! ! A67 A(13,26,31) 123.1377 -DE/DX = 0.0 ! ! A68 A(27,26,31) 116.4987 -DE/DX = 0.0 ! ! A69 A(26,27,28) 119.9106 -DE/DX = 0.0 ! ! A70 A(26,27,41) 119.7946 -DE/DX = 0.0 ! ! A71 A(28,27,41) 120.2946 -DE/DX = 0.0 ! ! A72 A(3,28,27) 118.276 -DE/DX = 0.0 ! ! A73 A(3,28,29) 118.6784 -DE/DX = 0.0 ! ! A74 A(27,28,29) 123.0456 -DE/DX = 0.0 ! ! A75 A(28,29,30) 117.7439 -DE/DX = 0.0 ! ! A76 A(28,29,42) 120.7824 -DE/DX = 0.0 ! ! A77 A(30,29,42) 121.4737 -DE/DX = 0.0 ! ! A78 A(29,30,31) 119.2137 -DE/DX = 0.0 ! ! A79 A(29,30,43) 121.2842 -DE/DX = 0.0 ! ! A80 A(31,30,43) 119.5021 -DE/DX = 0.0 ! ! A81 A(2,31,26) 119.3054 -DE/DX = 0.0 ! ! A82 A(2,31,30) 117.1074 -DE/DX = 0.0 ! ! A83 A(26,31,30) 123.5872 -DE/DX = 0.0 ! ! A84 L(9,19,23,38,-1) 179.9828 -DE/DX = 0.0 ! ! A85 L(9,19,23,38,-2) 180.0286 -DE/DX = 0.0 ! ! D1 D(17,1,16,8) -0.059 -DE/DX = 0.0 ! ! D2 D(17,1,16,14) 178.5574 -DE/DX = 0.0 ! ! D3 D(16,1,17,18) 0.3397 -DE/DX = 0.0 ! ! D4 D(16,1,17,36) -178.813 -DE/DX = 0.0 ! ! D5 D(34,4,13,12) 75.7769 -DE/DX = 0.0 ! ! D6 D(34,4,13,14) -44.0703 -DE/DX = 0.0 ! ! D7 D(34,4,13,26) -164.5816 -DE/DX = 0.0 ! ! D8 D(11,5,6,10) -0.2326 -DE/DX = 0.0 ! ! D9 D(12,5,6,10) -179.7777 -DE/DX = 0.0 ! ! D10 D(6,5,11,7) 0.2268 -DE/DX = 0.0 ! ! D11 D(6,5,11,33) -179.1588 -DE/DX = 0.0 ! ! D12 D(12,5,11,7) 179.7232 -DE/DX = 0.0 ! ! D13 D(12,5,11,33) 0.3376 -DE/DX = 0.0 ! ! D14 D(6,5,12,13) -92.5333 -DE/DX = 0.0 ! ! D15 D(6,5,12,44) 144.1207 -DE/DX = 0.0 ! ! D16 D(6,5,12,45) 27.8903 -DE/DX = 0.0 ! ! D17 D(11,5,12,13) 88.0233 -DE/DX = 0.0 ! ! D18 D(11,5,12,44) -35.3227 -DE/DX = 0.0 ! ! D19 D(11,5,12,45) -151.5531 -DE/DX = 0.0 ! ! D20 D(5,6,10,7) 0.1709 -DE/DX = 0.0 ! ! D21 D(5,6,10,32) 179.7615 -DE/DX = 0.0 ! ! D22 D(11,7,10,6) -0.041 -DE/DX = 0.0 ! ! D23 D(11,7,10,32) -179.6238 -DE/DX = 0.0 ! ! D24 D(10,7,11,5) -0.1136 -DE/DX = 0.0 ! ! D25 D(10,7,11,33) 179.2484 -DE/DX = 0.0 ! ! D26 D(18,8,16,1) -0.2398 -DE/DX = 0.0 ! ! D27 D(18,8,16,14) -178.829 -DE/DX = 0.0 ! ! D28 D(16,8,18,17) 0.5158 -DE/DX = 0.0 ! ! D29 D(16,8,18,20) 179.743 -DE/DX = 0.0 ! ! D30 D(5,12,13,4) 54.8629 -DE/DX = 0.0 ! ! D31 D(5,12,13,14) 175.5603 -DE/DX = 0.0 ! ! D32 D(5,12,13,26) -62.7196 -DE/DX = 0.0 ! ! D33 D(44,12,13,4) 177.0365 -DE/DX = 0.0 ! ! D34 D(44,12,13,14) -62.2661 -DE/DX = 0.0 ! ! D35 D(44,12,13,26) 59.4539 -DE/DX = 0.0 ! ! D36 D(45,12,13,4) -63.8683 -DE/DX = 0.0 ! ! D37 D(45,12,13,14) 56.8291 -DE/DX = 0.0 ! ! D38 D(45,12,13,26) 178.5492 -DE/DX = 0.0 ! ! D39 D(4,13,14,15) -62.5944 -DE/DX = 0.0 ! ! D40 D(4,13,14,16) 60.43 -DE/DX = 0.0 ! ! D41 D(4,13,14,35) 178.1334 -DE/DX = 0.0 ! ! D42 D(12,13,14,15) 177.07 -DE/DX = 0.0 ! ! D43 D(12,13,14,16) -59.9057 -DE/DX = 0.0 ! ! D44 D(12,13,14,35) 57.7978 -DE/DX = 0.0 ! ! D45 D(26,13,14,15) 55.6227 -DE/DX = 0.0 ! ! D46 D(26,13,14,16) 178.6471 -DE/DX = 0.0 ! ! D47 D(26,13,14,35) -63.6495 -DE/DX = 0.0 ! ! D48 D(4,13,26,27) -0.9336 -DE/DX = 0.0 ! ! D49 D(4,13,26,31) 179.6217 -DE/DX = 0.0 ! ! D50 D(12,13,26,27) 118.2919 -DE/DX = 0.0 ! ! D51 D(12,13,26,31) -61.1527 -DE/DX = 0.0 ! ! D52 D(14,13,26,27) -121.1219 -DE/DX = 0.0 ! ! D53 D(14,13,26,31) 59.4335 -DE/DX = 0.0 ! ! D54 D(13,14,15,46) 59.2427 -DE/DX = 0.0 ! ! D55 D(13,14,15,47) 179.1195 -DE/DX = 0.0 ! ! D56 D(13,14,15,48) -61.5112 -DE/DX = 0.0 ! ! D57 D(16,14,15,46) -64.4792 -DE/DX = 0.0 ! ! D58 D(16,14,15,47) 55.3976 -DE/DX = 0.0 ! ! D59 D(16,14,15,48) 174.7669 -DE/DX = 0.0 ! ! D60 D(35,14,15,46) 178.055 -DE/DX = 0.0 ! ! D61 D(35,14,15,47) -62.0683 -DE/DX = 0.0 ! ! D62 D(35,14,15,48) 57.3011 -DE/DX = 0.0 ! ! D63 D(13,14,16,1) 133.1006 -DE/DX = 0.0 ! ! D64 D(13,14,16,8) -48.433 -DE/DX = 0.0 ! ! D65 D(15,14,16,1) -102.3249 -DE/DX = 0.0 ! ! D66 D(15,14,16,8) 76.1415 -DE/DX = 0.0 ! ! D67 D(35,14,16,1) 15.5127 -DE/DX = 0.0 ! ! D68 D(35,14,16,8) -166.0209 -DE/DX = 0.0 ! ! D69 D(1,17,18,8) -0.5488 -DE/DX = 0.0 ! ! D70 D(1,17,18,20) -179.7154 -DE/DX = 0.0 ! ! D71 D(36,17,18,8) 178.5092 -DE/DX = 0.0 ! ! D72 D(36,17,18,20) -0.6573 -DE/DX = 0.0 ! ! D73 D(8,18,20,21) 168.5302 -DE/DX = 0.0 ! ! D74 D(8,18,20,25) -11.6566 -DE/DX = 0.0 ! ! D75 D(17,18,20,21) -12.3479 -DE/DX = 0.0 ! ! D76 D(17,18,20,25) 167.4654 -DE/DX = 0.0 ! ! D77 D(18,20,21,22) 179.4385 -DE/DX = 0.0 ! ! D78 D(18,20,21,37) -1.2275 -DE/DX = 0.0 ! ! D79 D(25,20,21,22) -0.3778 -DE/DX = 0.0 ! ! D80 D(25,20,21,37) 178.9562 -DE/DX = 0.0 ! ! D81 D(18,20,25,24) -179.5273 -DE/DX = 0.0 ! ! D82 D(18,20,25,40) 0.0605 -DE/DX = 0.0 ! ! D83 D(21,20,25,24) 0.2909 -DE/DX = 0.0 ! ! D84 D(21,20,25,40) 179.8786 -DE/DX = 0.0 ! ! D85 D(20,21,22,23) 0.2249 -DE/DX = 0.0 ! ! D86 D(20,21,22,38) 179.8538 -DE/DX = 0.0 ! ! D87 D(37,21,22,23) -179.1201 -DE/DX = 0.0 ! ! D88 D(37,21,22,38) 0.5088 -DE/DX = 0.0 ! ! D89 D(21,22,23,19) 179.9246 -DE/DX = 0.0 ! ! D90 D(21,22,23,24) 0.0211 -DE/DX = 0.0 ! ! D91 D(38,22,23,19) 0.295 -DE/DX = 0.0 ! ! D92 D(38,22,23,24) -179.6085 -DE/DX = 0.0 ! ! D93 D(19,23,24,25) 179.9901 -DE/DX = 0.0 ! ! D94 D(19,23,24,39) 0.1174 -DE/DX = 0.0 ! ! D95 D(22,23,24,25) -0.1065 -DE/DX = 0.0 ! ! D96 D(22,23,24,39) -179.9792 -DE/DX = 0.0 ! ! D97 D(23,24,25,20) -0.0527 -DE/DX = 0.0 ! ! D98 D(23,24,25,40) -179.6402 -DE/DX = 0.0 ! ! D99 D(39,24,25,20) 179.8197 -DE/DX = 0.0 ! ! D100 D(39,24,25,40) 0.2322 -DE/DX = 0.0 ! ! D101 D(13,26,27,28) -179.5227 -DE/DX = 0.0 ! ! D102 D(13,26,27,41) 0.6115 -DE/DX = 0.0 ! ! D103 D(31,26,27,28) -0.0423 -DE/DX = 0.0 ! ! D104 D(31,26,27,41) -179.9081 -DE/DX = 0.0 ! ! D105 D(13,26,31,2) -0.3691 -DE/DX = 0.0 ! ! D106 D(13,26,31,30) 179.5981 -DE/DX = 0.0 ! ! D107 D(27,26,31,2) -179.8337 -DE/DX = 0.0 ! ! D108 D(27,26,31,30) 0.1335 -DE/DX = 0.0 ! ! D109 D(26,27,28,3) 179.9478 -DE/DX = 0.0 ! ! D110 D(26,27,28,29) -0.062 -DE/DX = 0.0 ! ! D111 D(41,27,28,3) -0.187 -DE/DX = 0.0 ! ! D112 D(41,27,28,29) 179.8032 -DE/DX = 0.0 ! ! D113 D(3,28,29,30) -179.9313 -DE/DX = 0.0 ! ! D114 D(3,28,29,42) 0.0601 -DE/DX = 0.0 ! ! D115 D(27,28,29,30) 0.0785 -DE/DX = 0.0 ! ! D116 D(27,28,29,42) -179.9301 -DE/DX = 0.0 ! ! D117 D(28,29,30,31) 0.01 -DE/DX = 0.0 ! ! D118 D(28,29,30,43) -179.9611 -DE/DX = 0.0 ! ! D119 D(42,29,30,31) -179.9813 -DE/DX = 0.0 ! ! D120 D(42,29,30,43) 0.0476 -DE/DX = 0.0 ! ! D121 D(29,30,31,2) 179.8489 -DE/DX = 0.0 ! ! D122 D(29,30,31,26) -0.119 -DE/DX = 0.0 ! ! D123 D(43,30,31,2) -0.1795 -DE/DX = 0.0 ! ! D124 D(43,30,31,26) 179.8526 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.935125 8.078321 6.765250 2 9 0 -1.991588 10.803531 2.726136 3 9 0 2.427264 9.271894 -0.054197 4 8 0 1.111617 8.452919 4.494247 5 7 0 1.109583 11.300574 5.052415 6 7 0 2.126190 11.114077 5.937219 7 7 0 2.622018 12.799202 4.515530 8 7 0 -0.482119 7.375874 6.521966 9 7 0 3.724671 4.029392 11.956016 10 6 0 3.005237 12.031475 5.573202 11 6 0 1.427266 12.311393 4.218087 12 6 0 -0.094608 10.482366 5.099774 13 6 0 -0.038271 9.220334 4.180801 14 6 0 -1.342427 8.366367 4.408118 15 6 0 -1.403895 7.133236 3.483633 16 6 0 -1.452969 7.926082 5.849103 17 6 0 -2.152358 7.346607 8.116286 18 6 0 -0.849774 7.042566 7.814518 19 6 0 2.954364 4.539341 11.259708 20 6 0 0.129459 6.404737 8.711764 21 6 0 -0.123273 6.269618 10.087431 22 6 0 0.796072 5.658597 10.924992 23 6 0 2.002759 5.168532 10.400218 24 6 0 2.270085 5.301346 9.029802 25 6 0 1.341416 5.913324 8.200468 26 6 0 0.088735 9.637460 2.711233 27 6 0 1.210850 9.263403 1.964556 28 6 0 1.320602 9.653530 0.641067 29 6 0 0.359079 10.411229 -0.004639 30 6 0 -0.763873 10.791988 0.725084 31 6 0 -0.872878 10.403314 2.049410 32 1 0 3.945848 12.154513 6.088553 33 1 0 0.772827 12.658224 3.433993 34 1 0 0.927740 7.982462 5.329590 35 1 0 -2.198410 9.005374 4.187666 36 1 0 -2.695091 7.175088 9.031772 37 1 0 -1.040754 6.653160 10.515340 38 1 0 0.588455 5.563846 11.983306 39 1 0 3.199256 4.924499 8.621051 40 1 0 1.550638 6.007587 7.143605 41 1 0 1.987289 8.668990 2.423630 42 1 0 0.481908 10.694971 -1.041666 43 1 0 -1.551225 11.384333 0.276850 44 1 0 -0.945093 11.108897 4.834786 45 1 0 -0.210518 10.168477 6.135469 46 1 0 -0.544803 6.480911 3.646649 47 1 0 -2.312989 6.563215 3.684686 48 1 0 -1.418546 7.435833 2.435485 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.963011 0.000000 3 F 8.756979 5.440810 0.000000 4 O 4.655524 4.275684 4.805204 0.000000 5 N 5.447603 3.908438 5.650603 2.901843 0.000000 6 N 5.959728 5.231022 6.275456 3.192693 1.360569 7 N 7.630845 5.335728 5.776005 4.601298 2.195812 8 N 2.563174 5.332509 7.436754 2.794936 4.482896 9 N 9.364335 12.796690 13.168610 9.059450 10.361876 10 C 7.234384 5.880637 6.294200 4.189989 2.097365 11 C 6.590705 4.023448 5.337692 3.881201 1.348622 12 C 4.076982 3.055460 5.864170 2.437273 1.456634 13 C 4.046645 2.904825 4.900686 1.417539 2.530746 14 C 2.859323 3.031542 5.911244 2.457080 3.877762 15 C 3.742574 3.793449 5.636300 3.015079 5.113252 16 C 1.749082 4.280508 7.191409 2.947931 4.311447 17 C 1.724363 6.405458 9.562241 4.999663 5.971718 18 C 2.553908 6.429637 8.810536 4.106136 5.440489 19 C 8.210397 11.684364 12.275150 8.030147 9.362049 20 C 3.997684 7.725023 9.504871 4.790317 6.190371 21 C 4.713259 8.845091 10.879867 6.129883 7.223699 22 C 6.089364 10.072866 11.673015 7.018710 8.149684 23 C 6.786941 10.324706 11.238886 6.816291 8.185273 24 C 6.319335 9.390000 9.915089 5.643202 7.290892 25 C 5.003586 8.061722 8.977670 4.498714 6.243913 26 C 5.292419 2.384888 3.640048 2.372459 3.047821 27 C 6.452922 3.634228 2.356925 2.658207 3.700702 28 C 7.622212 4.079291 1.361520 4.041304 4.713521 29 C 7.881982 3.624454 2.361764 4.963997 5.189219 30 C 6.968639 2.347685 3.619574 4.816149 4.742815 31 C 5.647796 1.367349 4.073844 3.703983 3.708540 32 H 8.026273 6.955872 6.953342 4.927116 3.138024 33 H 6.769172 3.403371 5.135354 4.350116 2.139138 34 H 4.122140 4.822746 5.735535 0.976186 3.334630 35 H 2.836567 2.326417 6.281823 3.369789 4.118076 36 H 2.451646 7.309006 10.639076 6.059127 6.879713 37 H 4.436542 8.877014 11.428037 6.642696 7.487720 38 H 6.779846 10.945598 12.729191 8.044032 9.012151 39 H 7.142914 9.811111 9.734255 5.817086 7.599751 40 H 4.955115 7.420409 7.951888 3.632009 5.708179 41 H 6.590047 4.525400 2.587797 2.258526 3.821795 42 H 8.914646 4.508470 2.604737 6.005802 6.156181 43 H 7.412437 2.555436 4.516676 5.785356 5.467443 44 H 4.107469 2.373775 6.216874 3.376425 2.075041 45 H 3.491255 3.898597 6.787762 2.717497 2.048734 46 H 4.241584 4.650331 5.506272 2.711267 5.286050 47 H 3.488908 4.359174 6.617113 3.994283 6.002270 48 H 4.632459 3.428446 4.935573 3.416824 5.308105 6 7 8 9 10 6 N 0.000000 7 N 2.259799 0.000000 8 N 4.595581 6.563074 0.000000 9 N 9.432593 11.553625 7.643620 0.000000 10 C 1.321685 1.361959 5.893762 10.261152 0.000000 11 C 2.208500 1.324334 5.771738 11.564824 2.098733 12 C 2.456078 3.617890 3.438472 10.160503 3.497559 13 C 3.369890 4.471853 3.013319 10.077678 4.370839 14 C 4.681812 5.947973 2.487882 10.072517 5.804534 15 C 5.859068 7.026802 3.184338 10.378695 6.913717 16 C 4.793898 6.490858 1.303082 8.904299 6.066793 17 C 6.103125 8.092645 2.309202 7.764465 7.417281 18 C 5.381247 7.488359 1.384542 6.867078 6.691324 19 C 8.499524 10.668631 6.503963 1.156835 9.405903 20 C 5.819185 8.044278 2.472317 5.393791 7.055555 21 C 6.764106 9.012113 3.750349 4.828757 7.960204 22 C 7.510616 9.767472 4.895861 3.506282 8.610206 23 C 7.435261 9.656094 5.107624 2.585175 8.450150 24 C 6.585789 8.759016 4.262339 3.506624 7.601524 25 C 5.725907 7.914167 2.877795 4.830449 6.863134 26 C 4.091284 4.435045 4.467923 11.407737 4.735838 27 C 4.477152 4.582656 5.215256 11.556100 4.889209 28 C 5.552603 5.157558 6.559153 12.862292 5.728750 29 C 6.238778 5.590638 7.246900 13.968261 6.382763 30 C 5.968463 5.464489 6.734468 13.856896 6.264724 31 C 4.961316 4.902686 5.414964 12.645362 5.487057 32 H 2.101562 2.154658 6.529175 10.024651 1.079571 33 H 3.237611 2.146883 6.246094 12.481787 3.154788 34 H 3.407713 5.170518 1.943557 8.207259 4.557395 35 H 5.119544 6.143057 3.324136 10.963145 6.176969 36 H 6.952456 8.960957 3.352117 7.723985 8.248633 37 H 7.133619 9.337423 4.096514 5.627520 8.349914 38 H 8.350141 10.594972 5.852846 3.491582 9.421279 39 H 6.831200 8.899407 4.895704 3.492746 7.735382 40 H 5.278529 7.360752 2.527992 5.639058 6.392906 41 H 4.282879 4.673070 4.956459 10.742939 4.718297 42 H 7.182211 6.315876 8.315905 14.962793 7.204853 43 H 6.755457 6.114263 7.497479 14.776100 7.016515 44 H 3.263153 3.960219 4.122666 11.074204 4.123290 45 H 2.528570 4.191440 2.832275 9.330211 3.758721 46 H 5.817830 7.120710 3.012032 9.658361 6.864631 47 H 6.744669 7.995757 3.473134 10.549337 7.858237 48 H 6.193285 7.029827 4.192829 11.344472 7.108801 11 12 13 14 15 11 C 0.000000 12 C 2.537481 0.000000 13 C 3.421086 1.562181 0.000000 14 C 4.823955 2.552037 1.575359 0.000000 15 C 5.947117 3.942437 2.589778 1.542421 0.000000 16 C 5.494262 2.990188 2.541593 1.510797 2.495288 17 C 7.256636 4.813176 4.844405 3.930192 4.697573 18 C 6.773460 4.446610 4.313365 3.687644 4.367131 19 C 10.598171 9.086284 8.998804 8.947224 9.283859 20 C 7.534323 5.451948 5.337167 4.953363 5.496839 21 C 8.564836 6.528767 6.603199 6.175539 6.782033 22 C 9.467876 7.615460 7.672432 7.373929 7.898622 23 C 9.464164 7.792977 7.698315 7.571108 7.956412 24 C 8.544220 6.919528 6.648292 6.618501 6.900285 25 C 7.536712 5.705491 5.384940 5.253794 5.592267 26 C 3.348461 2.540199 1.532891 2.557992 3.015905 27 C 3.796772 3.608280 2.544386 3.646217 3.698932 28 C 4.457655 4.750774 3.816269 4.789487 4.674927 29 C 4.752164 5.125029 4.369671 5.152573 5.101113 30 C 4.394400 4.436405 3.865045 4.447820 4.626628 31 C 3.692505 3.149075 2.576594 3.151687 3.610039 32 H 3.141100 4.483196 5.303030 6.718613 7.785793 33 H 1.078604 2.874304 3.610358 4.882955 5.938524 34 H 4.497178 2.710633 1.945565 2.479950 3.092776 35 H 4.906752 2.727532 2.170820 1.090704 2.152165 36 H 8.157636 5.758577 5.896919 4.962562 5.696559 37 H 8.818284 6.699730 6.908093 6.350138 7.057425 38 H 10.321415 8.487722 8.639547 8.304571 8.869998 39 H 8.780218 7.357909 6.975070 7.086758 7.242967 40 H 6.950672 5.187266 4.650224 4.627802 4.836501 41 H 4.098878 3.845046 2.737613 3.888031 3.870695 42 H 5.583147 6.172103 5.451541 6.200866 6.059747 43 H 5.026350 5.118190 4.713040 5.120458 5.327006 44 H 2.730275 1.089075 2.194696 2.803817 4.223978 45 H 3.309196 1.088405 2.179305 2.740905 4.203459 46 H 6.181434 4.280875 2.836606 2.184258 1.090936 47 H 6.878632 4.720533 3.532811 2.171797 1.091695 48 H 5.920084 4.258240 2.852320 2.182423 1.091052 16 17 18 19 20 16 C 0.000000 17 C 2.442346 0.000000 18 C 2.237701 1.371216 0.000000 19 C 7.756884 6.621213 5.710248 0.000000 20 C 3.607409 2.539371 1.473354 4.236957 0.000000 21 C 4.740822 3.026963 2.508263 3.720207 1.405201 22 C 5.997026 4.408112 3.781431 2.454179 2.428883 23 C 6.344982 5.217793 4.281914 1.428340 2.808618 24 C 5.555828 4.957379 3.773894 2.453847 2.429176 25 C 4.169977 3.777280 2.495087 3.721340 1.404190 26 C 3.892544 6.283718 5.801534 10.357561 6.816050 27 C 4.896332 7.268360 6.587894 10.571492 7.407172 28 C 6.148204 8.559337 7.936376 11.898724 8.781209 29 C 6.612546 9.035964 8.599328 12.965341 9.595853 30 C 5.911331 8.272146 8.020326 12.802311 9.156040 31 C 4.572838 6.912851 6.673202 11.569941 7.834555 32 H 6.861792 8.025944 7.218652 9.258224 7.382817 33 H 5.760216 7.661191 7.304618 11.485520 8.208221 34 H 2.437386 4.202023 3.196534 7.150425 3.816487 35 H 2.116819 4.264702 4.338835 9.823965 5.713996 36 H 3.498034 1.078004 2.214603 6.620212 2.945153 37 H 4.854279 2.733495 2.735425 4.580751 2.164255 38 H 6.883024 5.064004 4.651226 2.677822 3.408923 39 H 6.191639 5.895860 4.640188 2.677840 3.409250 40 H 3.791835 4.056016 2.698755 4.590043 2.153277 41 H 4.911330 7.161823 6.305225 9.801301 6.936786 42 H 7.674190 10.100445 9.671889 13.976001 10.661131 43 H 6.558899 8.838628 8.726936 13.703189 9.938252 44 H 3.378918 5.136200 5.042116 9.982206 6.189890 45 H 2.579540 3.956935 3.605437 8.243875 4.573688 46 H 2.786411 4.828179 4.216586 8.600728 5.110364 47 H 2.698471 4.503175 4.407527 9.445742 5.591260 48 H 3.448814 5.728695 5.423298 10.265423 6.546080 21 22 23 24 25 21 C 0.000000 22 C 1.385658 0.000000 23 C 2.414589 1.404153 0.000000 24 C 2.790034 2.427361 1.402548 0.000000 25 C 2.415137 2.790218 2.414744 1.387349 0.000000 26 C 8.111449 9.154098 9.096994 7.967715 6.750563 27 C 8.759209 9.667268 9.410392 8.169307 7.080020 28 C 10.137526 11.045077 10.762043 9.498100 8.434105 29 C 10.919500 11.926244 11.766418 10.553861 9.408503 30 C 10.417089 11.524897 11.527607 10.407708 9.171422 31 C 9.069682 10.201651 10.266850 9.199683 7.930865 32 H 8.196387 8.689600 8.436230 7.643626 7.084892 33 H 9.267444 10.252336 10.302258 9.363681 8.278663 34 H 5.164835 6.060215 5.897892 4.762546 3.562921 35 H 6.826257 8.096875 8.424190 7.558674 6.180107 36 H 2.923789 4.251146 5.288545 5.306965 4.310047 37 H 1.082582 2.128591 3.388266 3.872451 3.403046 38 H 2.144531 1.082641 2.159328 3.408807 3.872847 39 H 3.872830 3.409155 2.157914 1.082798 2.146214 40 H 3.396579 3.871698 3.393222 2.138719 1.081489 41 H 8.303331 9.096956 8.710878 7.420412 6.432939 42 H 11.991947 12.987096 12.797313 11.563876 10.441262 43 H 11.155575 12.315712 12.399579 11.323396 10.054006 44 H 7.189179 8.356317 8.657471 7.852590 6.599236 45 H 5.552182 6.655206 6.934417 6.182194 4.977856 46 H 6.458018 7.446369 7.336423 6.188158 4.961577 47 H 6.773198 7.931370 8.103653 7.153122 5.845454 48 H 7.847934 8.951806 8.960076 7.851564 6.570423 26 27 28 29 30 26 C 0.000000 27 C 1.398780 0.000000 28 C 2.409012 1.384149 0.000000 29 C 2.836858 2.433258 1.384041 0.000000 30 C 2.450441 2.787901 2.376590 1.392299 0.000000 31 C 1.396152 2.376662 2.712372 2.395183 1.384482 32 H 5.711319 5.731150 6.543848 7.282235 7.266687 33 H 3.180468 3.725039 4.138681 4.128482 3.630767 34 H 3.209165 3.611705 4.992901 5.888657 5.653005 35 H 2.794714 4.078217 5.038047 5.108092 4.152031 36 H 7.332270 8.340443 9.626650 10.072601 9.263511 37 H 8.431245 9.219491 10.586761 11.258445 10.632765 38 H 10.139792 10.698105 12.079236 12.932925 12.486385 39 H 8.173939 8.190773 9.464313 10.610058 10.605664 40 H 5.912619 6.126854 7.458473 8.479933 8.333358 41 H 2.150618 1.080247 2.142737 3.403374 3.867955 42 H 3.918821 3.408535 2.149325 1.082137 2.163975 43 H 3.415736 3.869851 3.372791 2.162274 1.082455 44 H 2.782698 4.036355 4.983849 5.060400 4.125885 45 H 3.478063 4.498440 5.726950 6.171247 5.474233 46 H 3.352637 3.695135 4.751713 5.440249 5.212382 47 H 4.020805 4.761020 5.658325 5.963076 5.389019 48 H 2.682367 3.236589 3.954876 4.238766 3.823329 31 32 33 34 35 31 C 0.000000 32 H 6.526982 0.000000 33 H 3.116093 4.167551 0.000000 34 H 4.456717 5.204902 5.047775 0.000000 35 H 2.878092 7.161170 4.768604 3.481832 0.000000 36 H 7.905396 8.806775 8.568919 5.242415 5.202115 37 H 9.260876 8.644509 9.460199 5.703860 6.849273 38 H 11.146220 9.458176 11.111028 7.087789 8.965641 39 H 9.475555 7.697015 9.623078 5.034345 8.089699 40 H 7.151689 6.680933 7.654880 2.752959 5.637345 41 H 3.365780 5.423697 4.290657 3.168370 4.554675 42 H 3.387515 8.060346 4.895970 6.938975 6.114308 43 H 2.136474 8.036596 4.122082 6.576334 4.623070 44 H 2.874262 5.156215 2.704420 3.677897 2.532662 45 H 4.146052 4.606725 3.803127 2.593016 3.016366 46 H 4.247829 7.636662 6.319855 2.693572 3.065946 47 H 4.415247 8.730076 6.836245 3.901576 2.496048 48 H 3.041833 8.024187 5.750869 3.765595 2.478263 36 37 38 39 40 36 H 0.000000 37 H 2.282590 0.000000 38 H 4.699928 2.448642 0.000000 39 H 6.322750 4.955228 4.304626 0.000000 40 H 4.791080 4.301241 4.954332 2.464522 0.000000 41 H 8.235531 8.871775 10.148205 7.341532 5.436165 42 H 11.133600 12.337712 13.999631 11.578014 9.492756 43 H 9.781351 11.290317 13.247543 11.572476 9.256526 44 H 6.012656 7.220211 9.176093 8.352137 6.130471 45 H 4.849954 5.677150 7.485865 6.730823 4.629364 46 H 5.839963 6.888727 8.463163 6.417559 4.104097 47 H 5.395528 6.948706 8.847837 7.578782 5.215406 48 H 6.723731 8.126461 9.934449 8.117396 5.746506 41 42 43 44 45 41 H 0.000000 42 H 4.287079 0.000000 43 H 4.950034 2.519391 0.000000 44 H 4.512836 6.061383 4.606305 0.000000 45 H 4.566899 7.229655 6.131820 1.765153 0.000000 46 H 3.562999 6.386919 6.034234 4.794805 4.461403 47 H 4.951459 6.871772 5.952882 4.884372 4.839901 48 H 3.622227 5.130719 4.501994 4.412732 4.755687 46 47 48 46 H 0.000000 47 H 1.770509 0.000000 48 H 1.772632 1.766917 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): 0.2257060 0.0705637 0.0648364 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.90456 -24.70929 -24.70220 -19.13437 -14.41404 Alpha occ. eigenvalues -- -14.35070 -14.34069 -14.32936 -14.31972 -10.27886 Alpha occ. eigenvalues -- -10.27477 -10.27376 -10.26387 -10.24952 -10.23647 Alpha occ. eigenvalues -- -10.23366 -10.23050 -10.23008 -10.22917 -10.22262 Alpha occ. eigenvalues -- -10.21865 -10.21692 -10.21571 -10.20787 -10.20745 Alpha occ. eigenvalues -- -10.20415 -10.20265 -10.20058 -10.19976 -10.19795 Alpha occ. eigenvalues -- -10.17451 -7.99069 -5.95332 -5.94961 -5.94707 Alpha occ. eigenvalues -- -1.24601 -1.23910 -1.09443 -1.05023 -0.99426 Alpha occ. eigenvalues -- -0.93143 -0.92000 -0.89432 -0.89228 -0.85963 Alpha occ. eigenvalues -- -0.83761 -0.82391 -0.81341 -0.79108 -0.77819 Alpha occ. eigenvalues -- -0.77255 -0.75548 -0.74365 -0.68862 -0.67400 Alpha occ. eigenvalues -- -0.65805 -0.64888 -0.64091 -0.64042 -0.62110 Alpha occ. eigenvalues -- -0.60974 -0.60450 -0.57550 -0.57381 -0.55972 Alpha occ. eigenvalues -- -0.55288 -0.55026 -0.53553 -0.53044 -0.51164 Alpha occ. eigenvalues -- -0.50373 -0.49492 -0.49370 -0.48525 -0.48144 Alpha occ. eigenvalues -- -0.47570 -0.47242 -0.46357 -0.45685 -0.45603 Alpha occ. eigenvalues -- -0.44903 -0.44692 -0.44513 -0.44123 -0.43792 Alpha occ. eigenvalues -- -0.43094 -0.42001 -0.41690 -0.41575 -0.40395 Alpha occ. eigenvalues -- -0.39786 -0.39213 -0.39141 -0.38477 -0.38113 Alpha occ. eigenvalues -- -0.37644 -0.37473 -0.36750 -0.36662 -0.35549 Alpha occ. eigenvalues -- -0.35227 -0.34811 -0.31605 -0.31240 -0.30464 Alpha occ. eigenvalues -- -0.30116 -0.29963 -0.29779 -0.28443 -0.28188 Alpha occ. eigenvalues -- -0.27716 -0.26226 -0.24516 Alpha virt. eigenvalues -- -0.08146 -0.05238 -0.04300 -0.03357 -0.02517 Alpha virt. eigenvalues -- -0.01848 -0.01285 -0.00886 -0.00048 0.00363 Alpha virt. eigenvalues -- 0.00729 0.00797 0.01012 0.01144 0.01380 Alpha virt. eigenvalues -- 0.02074 0.02234 0.02346 0.02576 0.02772 Alpha virt. eigenvalues -- 0.03055 0.03432 0.04041 0.04269 0.04495 Alpha virt. eigenvalues -- 0.05101 0.05262 0.05393 0.05605 0.06051 Alpha virt. eigenvalues -- 0.06233 0.06420 0.07020 0.07233 0.07321 Alpha virt. eigenvalues -- 0.07702 0.07940 0.08194 0.08353 0.08821 Alpha virt. eigenvalues -- 0.09055 0.09227 0.09802 0.09870 0.10074 Alpha virt. eigenvalues -- 0.10307 0.10422 0.10608 0.10750 0.11040 Alpha virt. eigenvalues -- 0.11282 0.11590 0.11813 0.12021 0.12195 Alpha virt. eigenvalues -- 0.12473 0.12630 0.12712 0.12788 0.13029 Alpha virt. eigenvalues -- 0.13068 0.13242 0.13423 0.13540 0.13741 Alpha virt. eigenvalues -- 0.13963 0.14149 0.14366 0.14508 0.14815 Alpha virt. eigenvalues -- 0.14946 0.15146 0.15420 0.15550 0.15840 Alpha virt. eigenvalues -- 0.15929 0.16219 0.16334 0.16549 0.16752 Alpha virt. eigenvalues -- 0.17056 0.17278 0.17408 0.17721 0.18018 Alpha virt. eigenvalues -- 0.18318 0.18515 0.18607 0.18725 0.18893 Alpha virt. eigenvalues -- 0.19072 0.19411 0.19681 0.19847 0.20228 Alpha virt. eigenvalues -- 0.20484 0.20494 0.20841 0.20987 0.21127 Alpha virt. eigenvalues -- 0.21777 0.22035 0.22148 0.22423 0.22538 Alpha virt. eigenvalues -- 0.22981 0.23184 0.23348 0.23464 0.23660 Alpha virt. eigenvalues -- 0.24204 0.24381 0.24493 0.24602 0.24859 Alpha virt. eigenvalues -- 0.24983 0.25290 0.25502 0.25707 0.25788 Alpha virt. eigenvalues -- 0.26211 0.26271 0.26339 0.26715 0.26889 Alpha virt. eigenvalues -- 0.27028 0.27081 0.27462 0.27561 0.27869 Alpha virt. eigenvalues -- 0.28025 0.28203 0.28364 0.28870 0.29188 Alpha virt. eigenvalues -- 0.29377 0.29428 0.29709 0.30077 0.30282 Alpha virt. eigenvalues -- 0.30805 0.30940 0.31018 0.31364 0.31384 Alpha virt. eigenvalues -- 0.31665 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virt. eigenvalues -- 1.51244 1.51644 1.51867 1.53481 1.53643 Alpha virt. eigenvalues -- 1.54413 1.55068 1.55444 1.55794 1.57010 Alpha virt. eigenvalues -- 1.57379 1.57613 1.57994 1.59294 1.59982 Alpha virt. eigenvalues -- 1.60579 1.61378 1.61699 1.62249 1.62698 Alpha virt. eigenvalues -- 1.63061 1.63701 1.64571 1.66005 1.66714 Alpha virt. eigenvalues -- 1.67296 1.67620 1.68442 1.68721 1.69121 Alpha virt. eigenvalues -- 1.69691 1.69986 1.70282 1.71504 1.71931 Alpha virt. eigenvalues -- 1.72659 1.73168 1.73873 1.74294 1.74712 Alpha virt. eigenvalues -- 1.75708 1.76125 1.76348 1.77048 1.77342 Alpha virt. eigenvalues -- 1.78423 1.79382 1.79706 1.80863 1.81354 Alpha virt. eigenvalues -- 1.82184 1.83399 1.84877 1.86439 1.87465 Alpha virt. eigenvalues -- 1.88500 1.88745 1.90446 1.90936 1.91143 Alpha virt. eigenvalues -- 1.91566 1.91839 1.92688 1.93070 1.94596 Alpha virt. eigenvalues -- 1.94791 1.95537 1.96173 1.96527 1.96722 Alpha virt. eigenvalues -- 1.97888 1.98133 1.98453 1.99644 2.00443 Alpha virt. eigenvalues -- 2.01515 2.02388 2.04805 2.05105 2.05575 Alpha virt. eigenvalues -- 2.05779 2.07423 2.07881 2.08147 2.08843 Alpha virt. eigenvalues -- 2.09148 2.09480 2.09519 2.10623 2.11865 Alpha virt. eigenvalues -- 2.12698 2.13335 2.14095 2.14460 2.15534 Alpha virt. eigenvalues -- 2.17723 2.18268 2.20438 2.20468 2.21898 Alpha virt. eigenvalues -- 2.22416 2.25131 2.26443 2.26986 2.27860 Alpha virt. eigenvalues -- 2.28737 2.29696 2.30991 2.31570 2.33271 Alpha virt. eigenvalues -- 2.33993 2.34882 2.35453 2.36402 2.38130 Alpha virt. eigenvalues -- 2.39706 2.40937 2.41557 2.43084 2.44459 Alpha virt. eigenvalues -- 2.44941 2.45601 2.45850 2.46277 2.47092 Alpha virt. eigenvalues -- 2.50724 2.53015 2.53947 2.55999 2.56971 Alpha virt. eigenvalues -- 2.59028 2.60188 2.61063 2.61214 2.61351 Alpha virt. eigenvalues -- 2.62307 2.63238 2.63404 2.63705 2.64521 Alpha virt. eigenvalues -- 2.65632 2.66174 2.67684 2.67710 2.68736 Alpha virt. eigenvalues -- 2.69497 2.70205 2.71017 2.71396 2.72377 Alpha virt. eigenvalues -- 2.73438 2.74037 2.74966 2.75624 2.76086 Alpha virt. eigenvalues -- 2.76725 2.76988 2.77289 2.78082 2.78753 Alpha virt. eigenvalues -- 2.80397 2.80600 2.81005 2.81802 2.82005 Alpha virt. eigenvalues -- 2.82748 2.82848 2.84286 2.84816 2.85259 Alpha virt. eigenvalues -- 2.86618 2.88150 2.89152 2.90163 2.90500 Alpha virt. eigenvalues -- 2.90823 2.92130 2.92609 2.92938 2.94181 Alpha virt. eigenvalues -- 2.95129 2.96014 2.96780 2.97362 2.98708 Alpha virt. eigenvalues -- 3.00336 3.01117 3.01705 3.02517 3.05261 Alpha virt. eigenvalues -- 3.06246 3.06637 3.07649 3.08094 3.09340 Alpha virt. eigenvalues -- 3.10665 3.13206 3.13608 3.13727 3.16794 Alpha virt. eigenvalues -- 3.17767 3.19131 3.19568 3.19971 3.20750 Alpha virt. eigenvalues -- 3.23153 3.23996 3.25869 3.27025 3.30396 Alpha virt. eigenvalues -- 3.34639 3.36458 3.37621 3.40827 3.42458 Alpha virt. eigenvalues -- 3.43435 3.47267 3.49791 3.52386 3.53649 Alpha virt. eigenvalues -- 3.54298 3.55204 3.57119 3.57924 3.61235 Alpha virt. eigenvalues -- 3.65960 3.67804 3.68902 3.69913 3.74354 Alpha virt. eigenvalues -- 3.77856 3.79089 3.80028 3.80768 3.82104 Alpha virt. eigenvalues -- 3.82987 3.84326 3.85688 3.87900 3.90973 Alpha virt. eigenvalues -- 3.91967 3.94464 3.95210 3.96783 3.97200 Alpha virt. eigenvalues -- 3.97813 3.98878 4.00600 4.01137 4.03351 Alpha virt. eigenvalues -- 4.04882 4.05999 4.07595 4.08938 4.12313 Alpha virt. eigenvalues -- 4.12603 4.15278 4.16979 4.19442 4.20308 Alpha virt. eigenvalues -- 4.22937 4.25345 4.36019 4.47136 4.47842 Alpha virt. eigenvalues -- 4.59943 4.61070 4.64705 4.80543 4.82351 Alpha virt. eigenvalues -- 4.84355 4.85884 4.88268 5.07459 5.09391 Alpha virt. eigenvalues -- 5.21350 5.43683 5.52605 5.72991 6.34037 Alpha virt. eigenvalues -- 6.38962 6.44749 6.52078 6.70563 6.80502 Alpha virt. eigenvalues -- 8.04459 17.30469 17.49289 17.54047 23.55871 Alpha virt. eigenvalues -- 23.58906 23.75468 23.76523 23.85122 23.85827 Alpha virt. eigenvalues -- 23.88198 23.90276 23.92325 23.93431 23.93745 Alpha virt. eigenvalues -- 23.94588 23.99587 24.00729 24.01240 24.04942 Alpha virt. eigenvalues -- 24.08111 24.08508 24.09383 24.15894 24.17093 Alpha virt. eigenvalues -- 24.45027 35.48357 35.53733 35.64446 35.68137 Alpha virt. eigenvalues -- 35.88045 50.01682 66.80021 66.83445 189.22717 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 19.186230 0.000450 0.000006 -0.034801 -0.023156 0.009667 2 F 0.000450 8.993424 0.000134 -0.001283 -0.004259 0.000185 3 F 0.000006 0.000134 9.155458 0.000533 0.000442 0.000074 4 O -0.034801 -0.001283 0.000533 7.891308 -0.002757 0.012786 5 N -0.023156 -0.004259 0.000442 -0.002757 7.301665 0.094104 6 N 0.009667 0.000185 0.000074 0.012786 0.094104 7.043972 7 N -0.001020 -0.000251 0.000332 -0.002689 0.037376 -0.027354 8 N -0.068125 -0.000335 -0.000024 0.070854 -0.001909 -0.012489 9 N 0.000047 0.000000 0.000000 -0.000000 -0.000000 0.000000 10 C 0.004347 -0.002295 0.000505 -0.001808 -0.082384 0.212590 11 C 0.013860 0.006948 -0.006001 -0.001849 -0.075394 -0.136783 12 C 0.079490 -0.114240 -0.002624 -0.107644 -0.594978 -0.650274 13 C 0.092597 -0.038192 -0.015947 0.414873 -0.099815 0.215605 14 C -0.100277 -0.035267 0.001983 0.254148 0.027742 -0.070940 15 C -0.196446 0.006671 -0.002597 -0.010278 -0.013234 -0.008808 16 C -2.322265 -0.032527 0.000396 -0.072104 -0.078264 -0.027259 17 C -4.153257 -0.000374 -0.000003 -0.012780 0.029632 -0.016835 18 C 3.816488 -0.000218 0.000031 0.000913 0.033781 0.053821 19 C -0.022577 -0.000000 -0.000000 -0.000038 0.000093 -0.000145 20 C 0.279636 -0.000063 -0.000001 0.003087 0.009605 0.001040 21 C -0.410197 -0.000021 0.000000 -0.008539 0.004236 0.002649 22 C -0.151858 -0.000001 -0.000000 -0.000747 0.000678 0.000515 23 C -0.030317 -0.000001 -0.000000 -0.003402 -0.000774 -0.000583 24 C -0.014182 0.000000 0.000001 0.008949 0.001130 -0.004477 25 C 0.620775 0.000018 -0.000007 -0.005732 -0.020125 0.003153 26 C -0.042925 -0.199072 -0.077650 -0.726355 -0.052701 0.267160 27 C 0.042772 0.074026 -0.215121 0.181423 0.367127 0.115456 28 C -0.004531 -0.007282 0.615535 0.165242 0.095260 -0.025772 29 C 0.004634 0.054533 -0.258638 0.017161 0.040196 0.045383 30 C -0.019911 -0.070052 0.041652 -0.000447 -0.018497 -0.092300 31 C 0.066776 0.542632 -0.005963 -0.151628 -0.044936 0.112148 32 H 0.000187 -0.000041 -0.000018 0.000099 0.009440 -0.067431 33 H 0.003084 -0.004813 -0.000718 -0.000110 -0.085637 -0.016816 34 H 0.032215 -0.001918 0.001092 0.109446 -0.027471 0.051803 35 H -0.028348 -0.010626 0.000136 0.029881 0.000829 -0.007398 36 H -0.187058 0.000009 0.000000 -0.000398 -0.000347 0.000174 37 H 0.042810 -0.000002 0.000000 -0.000129 -0.000053 0.000042 38 H -0.001666 0.000000 0.000000 0.000029 0.000014 0.000007 39 H -0.000043 -0.000000 -0.000000 0.000065 0.000141 0.000179 40 H 0.001574 0.000056 0.000006 0.004913 -0.000578 -0.004249 41 H -0.000442 0.000858 -0.027212 0.009343 0.002479 -0.010747 42 H -0.000031 0.001308 -0.023690 -0.000129 0.000202 0.000385 43 H 0.000188 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-0.000000 0.000014 0.003880 -0.020171 44 H 0.000039 -0.000016 -0.000008 -0.000425 0.002549 0.000214 45 H -0.001415 0.000090 0.000014 -0.003481 -0.002352 -0.000212 46 H 0.000123 -0.000037 0.000404 -0.008325 -0.006575 -0.000064 47 H -0.000209 0.000024 -0.000114 0.004123 0.001579 0.000177 48 H -0.000041 0.000002 -0.000011 0.000592 0.003030 -0.000633 43 44 45 46 47 48 1 S 0.000188 -0.023813 -0.091650 0.011817 -0.028978 -0.015826 2 F -0.015685 -0.017694 -0.001562 -0.002038 0.002459 -0.002902 3 F 0.001654 -0.000002 -0.000103 -0.000034 -0.000108 -0.000467 4 O -0.000241 0.010154 -0.004603 0.006150 0.002001 0.000413 5 N -0.001700 -0.081298 0.037087 -0.003690 0.000814 0.001586 6 N -0.000738 0.004956 -0.004777 0.001834 -0.000368 -0.000888 7 N -0.000056 0.002532 0.006600 0.000008 0.000032 0.000216 8 N -0.000102 -0.000574 0.003213 0.017943 -0.010301 0.017344 9 N -0.000000 -0.000000 -0.000002 0.000003 -0.000000 0.000000 10 C -0.000133 -0.021672 -0.008886 -0.000595 0.000261 -0.000077 11 C 0.003442 -0.025296 0.029215 0.000931 -0.000928 -0.005129 12 C -0.006235 0.402102 0.443249 0.000901 -0.016903 -0.021149 13 C 0.019014 -0.045138 -0.174729 -0.116769 0.031327 -0.074844 14 C -0.006522 -0.183370 0.154522 0.075030 -0.077706 -0.132711 15 C 0.003713 0.033869 -0.048869 0.386730 0.506886 0.465279 16 C -0.012561 0.098343 -0.026839 -0.044930 0.039714 -0.011626 17 C 0.000068 0.036666 0.087017 -0.025545 0.047056 0.007059 18 C -0.000874 -0.108877 -0.044239 0.057004 -0.116342 0.019178 19 C 0.000000 0.000067 0.001379 -0.000497 0.000156 -0.000021 20 C -0.000040 -0.008292 0.016548 0.009966 -0.002697 0.000282 21 C -0.000022 -0.005563 0.019189 0.005835 -0.003266 0.001053 22 C -0.000001 -0.001481 0.005482 0.001438 0.000327 -0.000118 23 C 0.000001 0.000369 0.002274 0.001206 -0.000494 -0.000167 24 C 0.000023 0.001169 -0.000498 -0.009884 0.001841 -0.000125 25 C 0.000086 0.002827 -0.034055 0.006152 -0.005227 -0.002178 26 C 0.000846 0.066146 -0.140370 -0.060097 0.041168 0.035390 27 C 0.087864 -0.012082 0.001561 0.033445 0.000583 0.004908 28 C 0.104426 -0.019173 0.024539 0.004635 0.009603 -0.032336 29 C -0.212677 0.033788 -0.015183 0.004128 -0.001247 0.002645 30 C 0.806835 -0.078935 0.020792 -0.011980 -0.003434 0.046777 31 C -0.491872 0.267792 -0.106854 -0.023634 -0.029924 0.060390 32 H 0.000008 -0.000108 -0.000643 -0.000073 0.000022 0.000012 33 H 0.000477 -0.019864 0.003937 0.000274 -0.000344 -0.001301 34 H -0.001100 0.003879 -0.000541 0.025311 -0.014619 -0.007903 35 H -0.001491 -0.036854 0.031900 0.017615 -0.044843 -0.006058 36 H -0.000001 0.000604 0.001447 0.000210 0.000011 0.000398 37 H -0.000000 0.000039 -0.001415 0.000123 -0.000209 -0.000041 38 H 0.000000 -0.000016 0.000090 -0.000037 0.000024 0.000002 39 H -0.000000 -0.000008 0.000014 0.000404 -0.000114 -0.000011 40 H 0.000014 -0.000425 -0.003481 -0.008325 0.004123 0.000592 41 H 0.003880 0.002549 -0.002352 -0.006575 0.001579 0.003030 42 H -0.020171 0.000214 -0.000212 -0.000064 0.000177 -0.000633 43 H 0.493053 -0.001568 0.000520 -0.000121 0.000268 -0.000358 44 H -0.001568 0.560385 -0.071251 -0.002254 0.003948 0.000755 45 H 0.000520 -0.071251 0.583624 0.002318 -0.004714 0.000379 46 H -0.000121 -0.002254 0.002318 0.500508 -0.034385 -0.027772 47 H 0.000268 0.003948 -0.004714 -0.034385 0.554774 -0.023618 48 H -0.000358 0.000755 0.000379 -0.027772 -0.023618 0.541189 Mulliken charges: 1 1 S -0.335951 2 F -0.120701 3 F -0.183040 4 O -0.043279 5 N 0.218297 6 N -0.062257 7 N -0.206768 8 N 0.430452 9 N -0.248907 10 C -0.034894 11 C -0.149542 12 C -1.229327 13 C 0.375950 14 C -0.070106 15 C -0.801473 16 C 0.310959 17 C 0.037123 18 C -0.564344 19 C -1.829629 20 C 0.929842 21 C -0.395777 22 C -0.683235 23 C 2.217559 24 C -0.760609 25 C -0.031898 26 C 0.958864 27 C -0.080005 28 C -0.544252 29 C 0.129651 30 C -0.258365 31 C -0.937597 32 H 0.204687 33 H 0.231717 34 H 0.388493 35 H 0.265347 36 H 0.337385 37 H 0.135064 38 H 0.232116 39 H 0.243268 40 H 0.118219 41 H 0.232173 42 H 0.245135 43 H 0.247889 44 H 0.232456 45 H 0.310934 46 H 0.207380 47 H 0.171616 48 H 0.159381 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.335951 2 F -0.120701 3 F -0.183040 4 O 0.345214 5 N 0.218297 6 N -0.062257 7 N -0.206768 8 N 0.430452 9 N -0.248907 10 C 0.169793 11 C 0.082175 12 C -0.685937 13 C 0.375950 14 C 0.195241 15 C -0.263096 16 C 0.310959 17 C 0.374508 18 C -0.564344 19 C -1.829629 20 C 0.929842 21 C -0.260713 22 C -0.451119 23 C 2.217559 24 C -0.517341 25 C 0.086321 26 C 0.958864 27 C 0.152169 28 C -0.544252 29 C 0.374786 30 C -0.010476 31 C -0.937597 Electronic spatial extent (au): = 100277.1059 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -12.2337 Y= 0.9651 Z= -3.1193 Tot= 12.6620 Quadrupole moment (field-independent basis, Debye-Ang): XX= -206.7941 YY= -200.0153 ZZ= -237.9668 XY= -98.5462 XZ= -90.4321 YZ= -2.1466 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.1313 YY= 14.9101 ZZ= -23.0414 XY= -98.5462 XZ= -90.4321 YZ= -2.1466 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -314.0700 YYY= -5269.8178 ZZZ= -3999.3551 XYY= -1021.0819 XXY= -1719.0967 XXZ= -1236.8403 XZZ= -1016.0693 YZZ= -1539.4244 YYZ= -1193.0657 XYZ= -549.0255 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4166.1641 YYYY= -97532.2657 ZZZZ= -60539.8589 XXXY= -2253.3004 XXXZ= -2862.6137 YYYX= -11981.5411 YYYZ= -27573.2683 ZZZX= -12626.4202 ZZZY= -23866.1032 XXYY= -16577.0784 XXZZ= -11143.3660 YYZZ= -21746.5657 XXYZ= -8498.3191 YYXZ= -4871.1839 ZZXY= -5323.4411 N-N= 3.100746247249D+03 E-N=-1.040923663886D+04 KE= 1.789677599278D+03 1\1\GINC-JACOL-X399-AORUS-GAMING-7\FOpt\RB3LYP\6-311++G(d,p)\C22H17F2N 5O1S1\JACOL\15-Feb-2024\0\\# b3lyp/6-311++g(d,p) nosymm opt freq scrf( cpcm, solvent=acetone)\\gaussian input\\0,1\S,-2.9351253518,8.07832143 32,6.7652500401\F,-1.9915881336,10.8035312496,2.7261358133\F,2.4272638 224,9.2718939622,-0.0541966285\O,1.1116172647,8.4529189357,4.494246509 2\N,1.1095828479,11.3005736854,5.0524153101\N,2.1261902096,11.11407709 3,5.9372188811\N,2.6220175559,12.7992022694,4.5155301294\N,-0.48211914 4,7.3758740912,6.5219658382\N,3.7246710678,4.0293922046,11.9560159856\ C,3.0052374164,12.0314749357,5.5732015498\C,1.4272661824,12.31139292,4 .2180871636\C,-0.0946084037,10.4823662076,5.0997735191\C,-0.0382708331 ,9.2203343729,4.1808007448\C,-1.3424270171,8.3663670737,4.4081183611\C ,-1.4038947582,7.1332361474,3.4836333244\C,-1.4529694392,7.9260823479, 5.8491029505\C,-2.1523583435,7.3466072919,8.1162860149\C,-0.8497735138 ,7.0425661477,7.8145183031\C,2.954364207,4.5393414199,11.2597075175\C, 0.1294590224,6.4047372914,8.7117642366\C,-0.1232728098,6.269617553,10. 0874308772\C,0.7960720935,5.6585969981,10.9249916959\C,2.0027594177,5. 1685317635,10.4002175583\C,2.2700846431,5.3013463142,9.0298023485\C,1. 3414157934,5.9133235283,8.2004681767\C,0.0887354253,9.6374598894,2.711 2326668\C,1.2108503772,9.2634033692,1.9645558838\C,1.3206017162,9.6535 295465,0.6410667277\C,0.359079153,10.4112287821,-0.0046391909\C,-0.763 8729352,10.7919883118,0.7250841497\C,-0.8728781427,10.4033135768,2.049 4100541\H,3.9458480611,12.1545129113,6.0885531531\H,0.7728266872,12.65 82239221,3.4339926501\H,0.9277401129,7.9824620998,5.3295898849\H,-2.19 84101952,9.0053735982,4.1876663106\H,-2.6950910282,7.1750878681,9.0317 719648\H,-1.0407539292,6.6531595668,10.5153404904\H,0.5884548264,5.563 8460814,11.9833057446\H,3.1992560285,4.9244994094,8.6210506713\H,1.550 6377466,6.0075873994,7.143605092\H,1.9872894322,8.6689897908,2.4236298 846\H,0.4819078385,10.694970506,-1.0416660293\H,-1.5512245769,11.38433 27667,0.2768500366\H,-0.9450932087,11.1088968811,4.83478635\H,-0.21051 76922,10.1684773011,6.1354688382\H,-0.5448033979,6.4809107278,3.646649 2247\H,-2.3129891212,6.5632150707,3.6846855603\H,-1.4185459746,7.43583 33858,2.4354846613\\Version=ES64L-G16RevA.03\HF=-1795.8263919\RMSD=6.4 32e-09\RMSF=5.372e-06\Dipole=-4.8131136,0.3797025,-1.2272365\Quadrupol e=6.0454348,11.0852818,-17.1307165,-73.2666755,-67.2340527,-1.5959255\ PG=C01 [X(C22H17F2N5O1S1)]\\@ "MATHEMATICS IS THE ART OF GIVING THE SAME NAME TO DIFFERENT THINGS." - H. POINCARE Job cpu time: 1 days 4 hours 17 minutes 48.6 seconds. Elapsed time: 0 days 7 hours 5 minutes 6.6 seconds. File lengths (MBytes): RWF= 505 Int= 0 D2E= 0 Chk= 51 Scr= 1 Normal termination of Gaussian 16 at Thu Feb 15 03:06:08 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-74642.chk" -------------- gaussian input -------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). S,0,-2.9351253518,8.0783214332,6.7652500401 F,0,-1.9915881336,10.8035312496,2.7261358133 F,0,2.4272638224,9.2718939622,-0.0541966285 O,0,1.1116172647,8.4529189357,4.4942465092 N,0,1.1095828479,11.3005736854,5.0524153101 N,0,2.1261902096,11.114077093,5.9372188811 N,0,2.6220175559,12.7992022694,4.5155301294 N,0,-0.482119144,7.3758740912,6.5219658382 N,0,3.7246710678,4.0293922046,11.9560159856 C,0,3.0052374164,12.0314749357,5.5732015498 C,0,1.4272661824,12.31139292,4.2180871636 C,0,-0.0946084037,10.4823662076,5.0997735191 C,0,-0.0382708331,9.2203343729,4.1808007448 C,0,-1.3424270171,8.3663670737,4.4081183611 C,0,-1.4038947582,7.1332361474,3.4836333244 C,0,-1.4529694392,7.9260823479,5.8491029505 C,0,-2.1523583435,7.3466072919,8.1162860149 C,0,-0.8497735138,7.0425661477,7.8145183031 C,0,2.954364207,4.5393414199,11.2597075175 C,0,0.1294590224,6.4047372914,8.7117642366 C,0,-0.1232728098,6.269617553,10.0874308772 C,0,0.7960720935,5.6585969981,10.9249916959 C,0,2.0027594177,5.1685317635,10.4002175583 C,0,2.2700846431,5.3013463142,9.0298023485 C,0,1.3414157934,5.9133235283,8.2004681767 C,0,0.0887354253,9.6374598894,2.7112326668 C,0,1.2108503772,9.2634033692,1.9645558838 C,0,1.3206017162,9.6535295465,0.6410667277 C,0,0.359079153,10.4112287821,-0.0046391909 C,0,-0.7638729352,10.7919883118,0.7250841497 C,0,-0.8728781427,10.4033135768,2.0494100541 H,0,3.9458480611,12.1545129113,6.0885531531 H,0,0.7728266872,12.6582239221,3.4339926501 H,0,0.9277401129,7.9824620998,5.3295898849 H,0,-2.1984101952,9.0053735982,4.1876663106 H,0,-2.6950910282,7.1750878681,9.0317719648 H,0,-1.0407539292,6.6531595668,10.5153404904 H,0,0.5884548264,5.5638460814,11.9833057446 H,0,3.1992560285,4.9244994094,8.6210506713 H,0,1.5506377466,6.0075873994,7.143605092 H,0,1.9872894322,8.6689897908,2.4236298846 H,0,0.4819078385,10.694970506,-1.0416660293 H,0,-1.5512245769,11.3843327667,0.2768500366 H,0,-0.9450932087,11.1088968811,4.83478635 H,0,-0.2105176922,10.1684773011,6.1354688382 H,0,-0.5448033979,6.4809107278,3.6466492247 H,0,-2.3129891212,6.5632150707,3.6846855603 H,0,-1.4185459746,7.4358333858,2.4354846613 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,16) 1.7491 calculate D2E/DX2 analytically ! ! R2 R(1,17) 1.7244 calculate D2E/DX2 analytically ! ! R3 R(2,31) 1.3673 calculate D2E/DX2 analytically ! ! R4 R(3,28) 1.3615 calculate D2E/DX2 analytically ! ! R5 R(4,13) 1.4175 calculate D2E/DX2 analytically ! ! R6 R(4,34) 0.9762 calculate D2E/DX2 analytically ! ! R7 R(5,6) 1.3606 calculate D2E/DX2 analytically ! ! R8 R(5,11) 1.3486 calculate D2E/DX2 analytically ! ! R9 R(5,12) 1.4566 calculate D2E/DX2 analytically ! ! R10 R(6,10) 1.3217 calculate D2E/DX2 analytically ! ! R11 R(7,10) 1.362 calculate D2E/DX2 analytically ! ! R12 R(7,11) 1.3243 calculate D2E/DX2 analytically ! ! R13 R(8,16) 1.3031 calculate D2E/DX2 analytically ! ! R14 R(8,18) 1.3845 calculate D2E/DX2 analytically ! ! R15 R(9,19) 1.1568 calculate D2E/DX2 analytically ! ! R16 R(10,32) 1.0796 calculate D2E/DX2 analytically ! ! R17 R(11,33) 1.0786 calculate D2E/DX2 analytically ! ! R18 R(12,13) 1.5622 calculate D2E/DX2 analytically ! ! R19 R(12,44) 1.0891 calculate D2E/DX2 analytically ! ! R20 R(12,45) 1.0884 calculate D2E/DX2 analytically ! ! R21 R(13,14) 1.5754 calculate D2E/DX2 analytically ! ! R22 R(13,26) 1.5329 calculate D2E/DX2 analytically ! ! R23 R(14,15) 1.5424 calculate D2E/DX2 analytically ! ! R24 R(14,16) 1.5108 calculate D2E/DX2 analytically ! ! R25 R(14,35) 1.0907 calculate D2E/DX2 analytically ! ! R26 R(15,46) 1.0909 calculate D2E/DX2 analytically ! ! R27 R(15,47) 1.0917 calculate D2E/DX2 analytically ! ! R28 R(15,48) 1.0911 calculate D2E/DX2 analytically ! ! R29 R(17,18) 1.3712 calculate D2E/DX2 analytically ! ! R30 R(17,36) 1.078 calculate D2E/DX2 analytically ! ! R31 R(18,20) 1.4734 calculate D2E/DX2 analytically ! ! R32 R(19,23) 1.4283 calculate D2E/DX2 analytically ! ! R33 R(20,21) 1.4052 calculate D2E/DX2 analytically ! ! R34 R(20,25) 1.4042 calculate D2E/DX2 analytically ! ! R35 R(21,22) 1.3857 calculate D2E/DX2 analytically ! ! R36 R(21,37) 1.0826 calculate D2E/DX2 analytically ! ! R37 R(22,23) 1.4042 calculate D2E/DX2 analytically ! ! R38 R(22,38) 1.0826 calculate D2E/DX2 analytically ! ! R39 R(23,24) 1.4025 calculate D2E/DX2 analytically ! ! R40 R(24,25) 1.3873 calculate D2E/DX2 analytically ! ! R41 R(24,39) 1.0828 calculate D2E/DX2 analytically ! ! R42 R(25,40) 1.0815 calculate D2E/DX2 analytically ! ! R43 R(26,27) 1.3988 calculate D2E/DX2 analytically ! ! R44 R(26,31) 1.3962 calculate D2E/DX2 analytically ! ! R45 R(27,28) 1.3841 calculate D2E/DX2 analytically ! ! R46 R(27,41) 1.0802 calculate D2E/DX2 analytically ! ! R47 R(28,29) 1.384 calculate D2E/DX2 analytically ! ! R48 R(29,30) 1.3923 calculate D2E/DX2 analytically ! ! R49 R(29,42) 1.0821 calculate D2E/DX2 analytically ! ! R50 R(30,31) 1.3845 calculate D2E/DX2 analytically ! ! R51 R(30,43) 1.0825 calculate D2E/DX2 analytically ! ! A1 A(16,1,17) 89.3573 calculate D2E/DX2 analytically ! ! A2 A(13,4,34) 107.297 calculate D2E/DX2 analytically ! ! A3 A(6,5,11) 109.2111 calculate D2E/DX2 analytically ! ! A4 A(6,5,12) 121.3029 calculate D2E/DX2 analytically ! ! A5 A(11,5,12) 129.4841 calculate D2E/DX2 analytically ! ! A6 A(5,6,10) 102.8677 calculate D2E/DX2 analytically ! ! A7 A(10,7,11) 102.7459 calculate D2E/DX2 analytically ! ! A8 A(16,8,18) 112.6973 calculate D2E/DX2 analytically ! ! A9 A(6,10,7) 114.7091 calculate D2E/DX2 analytically ! ! A10 A(6,10,32) 121.8109 calculate D2E/DX2 analytically ! ! A11 A(7,10,32) 123.4787 calculate D2E/DX2 analytically ! ! A12 A(5,11,7) 110.4656 calculate D2E/DX2 analytically ! ! A13 A(5,11,33) 123.2174 calculate D2E/DX2 analytically ! ! A14 A(7,11,33) 126.3138 calculate D2E/DX2 analytically ! ! A15 A(5,12,13) 113.8816 calculate D2E/DX2 analytically ! ! A16 A(5,12,44) 108.3324 calculate D2E/DX2 analytically ! ! A17 A(5,12,45) 106.3181 calculate D2E/DX2 analytically ! ! A18 A(13,12,44) 110.4742 calculate D2E/DX2 analytically ! ! A19 A(13,12,45) 109.3071 calculate D2E/DX2 analytically ! ! A20 A(44,12,45) 108.3171 calculate D2E/DX2 analytically ! ! A21 A(4,13,12) 109.6658 calculate D2E/DX2 analytically ! ! A22 A(4,13,14) 110.253 calculate D2E/DX2 analytically ! ! A23 A(4,13,26) 106.9832 calculate D2E/DX2 analytically ! ! A24 A(12,13,14) 108.8558 calculate D2E/DX2 analytically ! ! A25 A(12,13,26) 110.311 calculate D2E/DX2 analytically ! ! A26 A(14,13,26) 110.7588 calculate D2E/DX2 analytically ! ! A27 A(13,14,15) 112.3264 calculate D2E/DX2 analytically ! ! A28 A(13,14,16) 110.8655 calculate D2E/DX2 analytically ! ! A29 A(13,14,35) 107.6345 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 109.6195 calculate D2E/DX2 analytically ! ! A31 A(15,14,35) 108.4192 calculate D2E/DX2 analytically ! ! A32 A(16,14,35) 107.8239 calculate D2E/DX2 analytically ! ! A33 A(14,15,46) 110.9224 calculate D2E/DX2 analytically ! ! A34 A(14,15,47) 109.8917 calculate D2E/DX2 analytically ! ! A35 A(14,15,48) 110.7694 calculate D2E/DX2 analytically ! ! A36 A(46,15,47) 108.423 calculate D2E/DX2 analytically ! ! A37 A(46,15,48) 108.6608 calculate D2E/DX2 analytically ! ! A38 A(47,15,48) 108.0926 calculate D2E/DX2 analytically ! ! A39 A(1,16,8) 113.43 calculate D2E/DX2 analytically ! ! A40 A(1,16,14) 122.4267 calculate D2E/DX2 analytically ! ! A41 A(8,16,14) 124.1277 calculate D2E/DX2 analytically ! ! A42 A(1,17,18) 110.664 calculate D2E/DX2 analytically ! ! A43 A(1,17,36) 120.2883 calculate D2E/DX2 analytically ! ! A44 A(18,17,36) 129.0411 calculate D2E/DX2 analytically ! ! A45 A(8,18,17) 113.8488 calculate D2E/DX2 analytically ! ! A46 A(8,18,20) 119.7523 calculate D2E/DX2 analytically ! ! A47 A(17,18,20) 126.3938 calculate D2E/DX2 analytically ! ! A48 A(18,20,21) 121.2165 calculate D2E/DX2 analytically ! ! A49 A(18,20,25) 120.2251 calculate D2E/DX2 analytically ! ! A50 A(21,20,25) 118.5581 calculate D2E/DX2 analytically ! ! A51 A(20,21,22) 120.9853 calculate D2E/DX2 analytically ! ! A52 A(20,21,37) 120.3525 calculate D2E/DX2 analytically ! ! A53 A(22,21,37) 118.6589 calculate D2E/DX2 analytically ! ! A54 A(21,22,23) 119.8788 calculate D2E/DX2 analytically ! ! A55 A(21,22,38) 120.1474 calculate D2E/DX2 analytically ! ! A56 A(23,22,38) 119.9728 calculate D2E/DX2 analytically ! ! A57 A(19,23,22) 120.0921 calculate D2E/DX2 analytically ! ! A58 A(19,23,24) 120.1778 calculate D2E/DX2 analytically ! ! A59 A(22,23,24) 119.73 calculate D2E/DX2 analytically ! ! A60 A(23,24,25) 119.8859 calculate D2E/DX2 analytically ! ! A61 A(23,24,39) 119.9635 calculate D2E/DX2 analytically ! ! A62 A(25,24,39) 120.1504 calculate D2E/DX2 analytically ! ! A63 A(20,25,24) 120.9608 calculate D2E/DX2 analytically ! ! A64 A(20,25,40) 119.4919 calculate D2E/DX2 analytically ! ! A65 A(24,25,40) 119.546 calculate D2E/DX2 analytically ! ! A66 A(13,26,27) 120.3614 calculate D2E/DX2 analytically ! ! A67 A(13,26,31) 123.1377 calculate D2E/DX2 analytically ! ! A68 A(27,26,31) 116.4987 calculate D2E/DX2 analytically ! ! A69 A(26,27,28) 119.9106 calculate D2E/DX2 analytically ! ! A70 A(26,27,41) 119.7946 calculate D2E/DX2 analytically ! ! A71 A(28,27,41) 120.2946 calculate D2E/DX2 analytically ! ! A72 A(3,28,27) 118.276 calculate D2E/DX2 analytically ! ! A73 A(3,28,29) 118.6784 calculate D2E/DX2 analytically ! ! A74 A(27,28,29) 123.0456 calculate D2E/DX2 analytically ! ! A75 A(28,29,30) 117.7439 calculate D2E/DX2 analytically ! ! A76 A(28,29,42) 120.7824 calculate D2E/DX2 analytically ! ! A77 A(30,29,42) 121.4737 calculate D2E/DX2 analytically ! ! A78 A(29,30,31) 119.2137 calculate D2E/DX2 analytically ! ! A79 A(29,30,43) 121.2842 calculate D2E/DX2 analytically ! ! A80 A(31,30,43) 119.5021 calculate D2E/DX2 analytically ! ! A81 A(2,31,26) 119.3054 calculate D2E/DX2 analytically ! ! A82 A(2,31,30) 117.1074 calculate D2E/DX2 analytically ! ! A83 A(26,31,30) 123.5872 calculate D2E/DX2 analytically ! ! A84 L(9,19,23,38,-1) 179.9828 calculate D2E/DX2 analytically ! ! A85 L(9,19,23,38,-2) 180.0286 calculate D2E/DX2 analytically ! ! D1 D(17,1,16,8) -0.059 calculate D2E/DX2 analytically ! ! D2 D(17,1,16,14) 178.5574 calculate D2E/DX2 analytically ! ! D3 D(16,1,17,18) 0.3397 calculate D2E/DX2 analytically ! ! D4 D(16,1,17,36) -178.813 calculate D2E/DX2 analytically ! ! D5 D(34,4,13,12) 75.7769 calculate D2E/DX2 analytically ! ! D6 D(34,4,13,14) -44.0703 calculate D2E/DX2 analytically ! ! D7 D(34,4,13,26) -164.5816 calculate D2E/DX2 analytically ! ! D8 D(11,5,6,10) -0.2326 calculate D2E/DX2 analytically ! ! D9 D(12,5,6,10) -179.7777 calculate D2E/DX2 analytically ! ! D10 D(6,5,11,7) 0.2268 calculate D2E/DX2 analytically ! ! D11 D(6,5,11,33) -179.1588 calculate D2E/DX2 analytically ! ! D12 D(12,5,11,7) 179.7232 calculate D2E/DX2 analytically ! ! D13 D(12,5,11,33) 0.3376 calculate D2E/DX2 analytically ! ! D14 D(6,5,12,13) -92.5333 calculate D2E/DX2 analytically ! ! D15 D(6,5,12,44) 144.1207 calculate D2E/DX2 analytically ! ! D16 D(6,5,12,45) 27.8903 calculate D2E/DX2 analytically ! ! D17 D(11,5,12,13) 88.0233 calculate D2E/DX2 analytically ! ! D18 D(11,5,12,44) -35.3227 calculate D2E/DX2 analytically ! ! D19 D(11,5,12,45) -151.5531 calculate D2E/DX2 analytically ! ! D20 D(5,6,10,7) 0.1709 calculate D2E/DX2 analytically ! ! D21 D(5,6,10,32) 179.7615 calculate D2E/DX2 analytically ! ! D22 D(11,7,10,6) -0.041 calculate D2E/DX2 analytically ! ! D23 D(11,7,10,32) -179.6238 calculate D2E/DX2 analytically ! ! D24 D(10,7,11,5) -0.1136 calculate D2E/DX2 analytically ! ! D25 D(10,7,11,33) 179.2484 calculate D2E/DX2 analytically ! ! D26 D(18,8,16,1) -0.2398 calculate D2E/DX2 analytically ! ! D27 D(18,8,16,14) -178.829 calculate D2E/DX2 analytically ! ! D28 D(16,8,18,17) 0.5158 calculate D2E/DX2 analytically ! ! D29 D(16,8,18,20) 179.743 calculate D2E/DX2 analytically ! ! D30 D(5,12,13,4) 54.8629 calculate D2E/DX2 analytically ! ! D31 D(5,12,13,14) 175.5603 calculate D2E/DX2 analytically ! ! D32 D(5,12,13,26) -62.7196 calculate D2E/DX2 analytically ! ! D33 D(44,12,13,4) 177.0365 calculate D2E/DX2 analytically ! ! D34 D(44,12,13,14) -62.2661 calculate D2E/DX2 analytically ! ! D35 D(44,12,13,26) 59.4539 calculate D2E/DX2 analytically ! ! D36 D(45,12,13,4) -63.8683 calculate D2E/DX2 analytically ! ! D37 D(45,12,13,14) 56.8291 calculate D2E/DX2 analytically ! ! D38 D(45,12,13,26) 178.5492 calculate D2E/DX2 analytically ! ! D39 D(4,13,14,15) -62.5944 calculate D2E/DX2 analytically ! ! D40 D(4,13,14,16) 60.43 calculate D2E/DX2 analytically ! ! D41 D(4,13,14,35) 178.1334 calculate D2E/DX2 analytically ! ! D42 D(12,13,14,15) 177.07 calculate D2E/DX2 analytically ! ! D43 D(12,13,14,16) -59.9057 calculate D2E/DX2 analytically ! ! D44 D(12,13,14,35) 57.7978 calculate D2E/DX2 analytically ! ! D45 D(26,13,14,15) 55.6227 calculate D2E/DX2 analytically ! ! D46 D(26,13,14,16) 178.6471 calculate D2E/DX2 analytically ! ! D47 D(26,13,14,35) -63.6495 calculate D2E/DX2 analytically ! ! D48 D(4,13,26,27) -0.9336 calculate D2E/DX2 analytically ! ! D49 D(4,13,26,31) 179.6217 calculate D2E/DX2 analytically ! ! D50 D(12,13,26,27) 118.2919 calculate D2E/DX2 analytically ! ! D51 D(12,13,26,31) -61.1527 calculate D2E/DX2 analytically ! ! D52 D(14,13,26,27) -121.1219 calculate D2E/DX2 analytically ! ! D53 D(14,13,26,31) 59.4335 calculate D2E/DX2 analytically ! ! D54 D(13,14,15,46) 59.2427 calculate D2E/DX2 analytically ! ! D55 D(13,14,15,47) 179.1195 calculate D2E/DX2 analytically ! ! D56 D(13,14,15,48) -61.5112 calculate D2E/DX2 analytically ! ! D57 D(16,14,15,46) -64.4792 calculate D2E/DX2 analytically ! ! D58 D(16,14,15,47) 55.3976 calculate D2E/DX2 analytically ! ! D59 D(16,14,15,48) 174.7669 calculate D2E/DX2 analytically ! ! D60 D(35,14,15,46) 178.055 calculate D2E/DX2 analytically ! ! D61 D(35,14,15,47) -62.0683 calculate D2E/DX2 analytically ! ! D62 D(35,14,15,48) 57.3011 calculate D2E/DX2 analytically ! ! D63 D(13,14,16,1) 133.1006 calculate D2E/DX2 analytically ! ! D64 D(13,14,16,8) -48.433 calculate D2E/DX2 analytically ! ! D65 D(15,14,16,1) -102.3249 calculate D2E/DX2 analytically ! ! D66 D(15,14,16,8) 76.1415 calculate D2E/DX2 analytically ! ! D67 D(35,14,16,1) 15.5127 calculate D2E/DX2 analytically ! ! D68 D(35,14,16,8) -166.0209 calculate D2E/DX2 analytically ! ! D69 D(1,17,18,8) -0.5488 calculate D2E/DX2 analytically ! ! D70 D(1,17,18,20) -179.7154 calculate D2E/DX2 analytically ! ! D71 D(36,17,18,8) 178.5092 calculate D2E/DX2 analytically ! ! D72 D(36,17,18,20) -0.6573 calculate D2E/DX2 analytically ! ! D73 D(8,18,20,21) 168.5302 calculate D2E/DX2 analytically ! ! D74 D(8,18,20,25) -11.6566 calculate D2E/DX2 analytically ! ! D75 D(17,18,20,21) -12.3479 calculate D2E/DX2 analytically ! ! D76 D(17,18,20,25) 167.4654 calculate D2E/DX2 analytically ! ! D77 D(18,20,21,22) 179.4385 calculate D2E/DX2 analytically ! ! D78 D(18,20,21,37) -1.2275 calculate D2E/DX2 analytically ! ! D79 D(25,20,21,22) -0.3778 calculate D2E/DX2 analytically ! ! D80 D(25,20,21,37) 178.9562 calculate D2E/DX2 analytically ! ! D81 D(18,20,25,24) -179.5273 calculate D2E/DX2 analytically ! ! D82 D(18,20,25,40) 0.0605 calculate D2E/DX2 analytically ! ! D83 D(21,20,25,24) 0.2909 calculate D2E/DX2 analytically ! ! D84 D(21,20,25,40) 179.8786 calculate D2E/DX2 analytically ! ! D85 D(20,21,22,23) 0.2249 calculate D2E/DX2 analytically ! ! D86 D(20,21,22,38) 179.8538 calculate D2E/DX2 analytically ! ! D87 D(37,21,22,23) -179.1201 calculate D2E/DX2 analytically ! ! D88 D(37,21,22,38) 0.5088 calculate D2E/DX2 analytically ! ! D89 D(21,22,23,19) 179.9246 calculate D2E/DX2 analytically ! ! D90 D(21,22,23,24) 0.0211 calculate D2E/DX2 analytically ! ! D91 D(38,22,23,19) 0.295 calculate D2E/DX2 analytically ! ! D92 D(38,22,23,24) -179.6085 calculate D2E/DX2 analytically ! ! D93 D(19,23,24,25) 179.9901 calculate D2E/DX2 analytically ! ! D94 D(19,23,24,39) 0.1174 calculate D2E/DX2 analytically ! ! D95 D(22,23,24,25) -0.1065 calculate D2E/DX2 analytically ! ! D96 D(22,23,24,39) -179.9792 calculate D2E/DX2 analytically ! ! D97 D(23,24,25,20) -0.0527 calculate D2E/DX2 analytically ! ! D98 D(23,24,25,40) -179.6402 calculate D2E/DX2 analytically ! ! D99 D(39,24,25,20) 179.8197 calculate D2E/DX2 analytically ! ! D100 D(39,24,25,40) 0.2322 calculate D2E/DX2 analytically ! ! D101 D(13,26,27,28) -179.5227 calculate D2E/DX2 analytically ! ! D102 D(13,26,27,41) 0.6115 calculate D2E/DX2 analytically ! ! D103 D(31,26,27,28) -0.0423 calculate D2E/DX2 analytically ! ! D104 D(31,26,27,41) -179.9081 calculate D2E/DX2 analytically ! ! D105 D(13,26,31,2) -0.3691 calculate D2E/DX2 analytically ! ! D106 D(13,26,31,30) 179.5981 calculate D2E/DX2 analytically ! ! D107 D(27,26,31,2) -179.8337 calculate D2E/DX2 analytically ! ! D108 D(27,26,31,30) 0.1335 calculate D2E/DX2 analytically ! ! D109 D(26,27,28,3) 179.9478 calculate D2E/DX2 analytically ! ! D110 D(26,27,28,29) -0.062 calculate D2E/DX2 analytically ! ! D111 D(41,27,28,3) -0.187 calculate D2E/DX2 analytically ! ! D112 D(41,27,28,29) 179.8032 calculate D2E/DX2 analytically ! ! D113 D(3,28,29,30) -179.9313 calculate D2E/DX2 analytically ! ! D114 D(3,28,29,42) 0.0601 calculate D2E/DX2 analytically ! ! D115 D(27,28,29,30) 0.0785 calculate D2E/DX2 analytically ! ! D116 D(27,28,29,42) -179.9301 calculate D2E/DX2 analytically ! ! D117 D(28,29,30,31) 0.01 calculate D2E/DX2 analytically ! ! D118 D(28,29,30,43) -179.9611 calculate D2E/DX2 analytically ! ! D119 D(42,29,30,31) -179.9813 calculate D2E/DX2 analytically ! ! D120 D(42,29,30,43) 0.0476 calculate D2E/DX2 analytically ! ! D121 D(29,30,31,2) 179.8489 calculate D2E/DX2 analytically ! ! D122 D(29,30,31,26) -0.119 calculate D2E/DX2 analytically ! ! D123 D(43,30,31,2) -0.1795 calculate D2E/DX2 analytically ! ! D124 D(43,30,31,26) 179.8526 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 -2.935125 8.078321 6.765250 2 9 0 -1.991588 10.803531 2.726136 3 9 0 2.427264 9.271894 -0.054197 4 8 0 1.111617 8.452919 4.494247 5 7 0 1.109583 11.300574 5.052415 6 7 0 2.126190 11.114077 5.937219 7 7 0 2.622018 12.799202 4.515530 8 7 0 -0.482119 7.375874 6.521966 9 7 0 3.724671 4.029392 11.956016 10 6 0 3.005237 12.031475 5.573202 11 6 0 1.427266 12.311393 4.218087 12 6 0 -0.094608 10.482366 5.099774 13 6 0 -0.038271 9.220334 4.180801 14 6 0 -1.342427 8.366367 4.408118 15 6 0 -1.403895 7.133236 3.483633 16 6 0 -1.452969 7.926082 5.849103 17 6 0 -2.152358 7.346607 8.116286 18 6 0 -0.849774 7.042566 7.814518 19 6 0 2.954364 4.539341 11.259708 20 6 0 0.129459 6.404737 8.711764 21 6 0 -0.123273 6.269618 10.087431 22 6 0 0.796072 5.658597 10.924992 23 6 0 2.002759 5.168532 10.400218 24 6 0 2.270085 5.301346 9.029802 25 6 0 1.341416 5.913324 8.200468 26 6 0 0.088735 9.637460 2.711233 27 6 0 1.210850 9.263403 1.964556 28 6 0 1.320602 9.653530 0.641067 29 6 0 0.359079 10.411229 -0.004639 30 6 0 -0.763873 10.791988 0.725084 31 6 0 -0.872878 10.403314 2.049410 32 1 0 3.945848 12.154513 6.088553 33 1 0 0.772827 12.658224 3.433993 34 1 0 0.927740 7.982462 5.329590 35 1 0 -2.198410 9.005374 4.187666 36 1 0 -2.695091 7.175088 9.031772 37 1 0 -1.040754 6.653160 10.515340 38 1 0 0.588455 5.563846 11.983306 39 1 0 3.199256 4.924499 8.621051 40 1 0 1.550638 6.007587 7.143605 41 1 0 1.987289 8.668990 2.423630 42 1 0 0.481908 10.694971 -1.041666 43 1 0 -1.551225 11.384333 0.276850 44 1 0 -0.945093 11.108897 4.834786 45 1 0 -0.210518 10.168477 6.135469 46 1 0 -0.544803 6.480911 3.646649 47 1 0 -2.312989 6.563215 3.684686 48 1 0 -1.418546 7.435833 2.435485 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.963011 0.000000 3 F 8.756979 5.440810 0.000000 4 O 4.655524 4.275684 4.805204 0.000000 5 N 5.447603 3.908438 5.650603 2.901843 0.000000 6 N 5.959728 5.231022 6.275456 3.192693 1.360569 7 N 7.630845 5.335728 5.776005 4.601298 2.195812 8 N 2.563174 5.332509 7.436754 2.794936 4.482896 9 N 9.364335 12.796690 13.168610 9.059450 10.361876 10 C 7.234384 5.880637 6.294200 4.189989 2.097365 11 C 6.590705 4.023448 5.337692 3.881201 1.348622 12 C 4.076982 3.055460 5.864170 2.437273 1.456634 13 C 4.046645 2.904825 4.900686 1.417539 2.530746 14 C 2.859323 3.031542 5.911244 2.457080 3.877762 15 C 3.742574 3.793449 5.636300 3.015079 5.113252 16 C 1.749082 4.280508 7.191409 2.947931 4.311447 17 C 1.724363 6.405458 9.562241 4.999663 5.971718 18 C 2.553908 6.429637 8.810536 4.106136 5.440489 19 C 8.210397 11.684364 12.275150 8.030147 9.362049 20 C 3.997684 7.725023 9.504871 4.790317 6.190371 21 C 4.713259 8.845091 10.879867 6.129883 7.223699 22 C 6.089364 10.072866 11.673015 7.018710 8.149684 23 C 6.786941 10.324706 11.238886 6.816291 8.185273 24 C 6.319335 9.390000 9.915089 5.643202 7.290892 25 C 5.003586 8.061722 8.977670 4.498714 6.243913 26 C 5.292419 2.384888 3.640048 2.372459 3.047821 27 C 6.452922 3.634228 2.356925 2.658207 3.700702 28 C 7.622212 4.079291 1.361520 4.041304 4.713521 29 C 7.881982 3.624454 2.361764 4.963997 5.189219 30 C 6.968639 2.347685 3.619574 4.816149 4.742815 31 C 5.647796 1.367349 4.073844 3.703983 3.708540 32 H 8.026273 6.955872 6.953342 4.927116 3.138024 33 H 6.769172 3.403371 5.135354 4.350116 2.139138 34 H 4.122140 4.822746 5.735535 0.976186 3.334630 35 H 2.836567 2.326417 6.281823 3.369789 4.118076 36 H 2.451646 7.309006 10.639076 6.059127 6.879713 37 H 4.436542 8.877014 11.428037 6.642696 7.487720 38 H 6.779846 10.945598 12.729191 8.044032 9.012151 39 H 7.142914 9.811111 9.734255 5.817086 7.599751 40 H 4.955115 7.420409 7.951888 3.632009 5.708179 41 H 6.590047 4.525400 2.587797 2.258526 3.821795 42 H 8.914646 4.508470 2.604737 6.005802 6.156181 43 H 7.412437 2.555436 4.516676 5.785356 5.467443 44 H 4.107469 2.373775 6.216874 3.376425 2.075041 45 H 3.491255 3.898597 6.787762 2.717497 2.048734 46 H 4.241584 4.650331 5.506272 2.711267 5.286050 47 H 3.488908 4.359174 6.617113 3.994283 6.002270 48 H 4.632459 3.428446 4.935573 3.416824 5.308105 6 7 8 9 10 6 N 0.000000 7 N 2.259799 0.000000 8 N 4.595581 6.563074 0.000000 9 N 9.432593 11.553625 7.643620 0.000000 10 C 1.321685 1.361959 5.893762 10.261152 0.000000 11 C 2.208500 1.324334 5.771738 11.564824 2.098733 12 C 2.456078 3.617890 3.438472 10.160503 3.497559 13 C 3.369890 4.471853 3.013319 10.077678 4.370839 14 C 4.681812 5.947973 2.487882 10.072517 5.804534 15 C 5.859068 7.026802 3.184338 10.378695 6.913717 16 C 4.793898 6.490858 1.303082 8.904299 6.066793 17 C 6.103125 8.092645 2.309202 7.764465 7.417281 18 C 5.381247 7.488359 1.384542 6.867078 6.691324 19 C 8.499524 10.668631 6.503963 1.156835 9.405903 20 C 5.819185 8.044278 2.472317 5.393791 7.055555 21 C 6.764106 9.012113 3.750349 4.828757 7.960204 22 C 7.510616 9.767472 4.895861 3.506282 8.610206 23 C 7.435261 9.656094 5.107624 2.585175 8.450150 24 C 6.585789 8.759016 4.262339 3.506624 7.601524 25 C 5.725907 7.914167 2.877795 4.830449 6.863134 26 C 4.091284 4.435045 4.467923 11.407737 4.735838 27 C 4.477152 4.582656 5.215256 11.556100 4.889209 28 C 5.552603 5.157558 6.559153 12.862292 5.728750 29 C 6.238778 5.590638 7.246900 13.968261 6.382763 30 C 5.968463 5.464489 6.734468 13.856896 6.264724 31 C 4.961316 4.902686 5.414964 12.645362 5.487057 32 H 2.101562 2.154658 6.529175 10.024651 1.079571 33 H 3.237611 2.146883 6.246094 12.481787 3.154788 34 H 3.407713 5.170518 1.943557 8.207259 4.557395 35 H 5.119544 6.143057 3.324136 10.963145 6.176969 36 H 6.952456 8.960957 3.352117 7.723985 8.248633 37 H 7.133619 9.337423 4.096514 5.627520 8.349914 38 H 8.350141 10.594972 5.852846 3.491582 9.421279 39 H 6.831200 8.899407 4.895704 3.492746 7.735382 40 H 5.278529 7.360752 2.527992 5.639058 6.392906 41 H 4.282879 4.673070 4.956459 10.742939 4.718297 42 H 7.182211 6.315876 8.315905 14.962793 7.204853 43 H 6.755457 6.114263 7.497479 14.776100 7.016515 44 H 3.263153 3.960219 4.122666 11.074204 4.123290 45 H 2.528570 4.191440 2.832275 9.330211 3.758721 46 H 5.817830 7.120710 3.012032 9.658361 6.864631 47 H 6.744669 7.995757 3.473134 10.549337 7.858237 48 H 6.193285 7.029827 4.192829 11.344472 7.108801 11 12 13 14 15 11 C 0.000000 12 C 2.537481 0.000000 13 C 3.421086 1.562181 0.000000 14 C 4.823955 2.552037 1.575359 0.000000 15 C 5.947117 3.942437 2.589778 1.542421 0.000000 16 C 5.494262 2.990188 2.541593 1.510797 2.495288 17 C 7.256636 4.813176 4.844405 3.930192 4.697573 18 C 6.773460 4.446610 4.313365 3.687644 4.367131 19 C 10.598171 9.086284 8.998804 8.947224 9.283859 20 C 7.534323 5.451948 5.337167 4.953363 5.496839 21 C 8.564836 6.528767 6.603199 6.175539 6.782033 22 C 9.467876 7.615460 7.672432 7.373929 7.898622 23 C 9.464164 7.792977 7.698315 7.571108 7.956412 24 C 8.544220 6.919528 6.648292 6.618501 6.900285 25 C 7.536712 5.705491 5.384940 5.253794 5.592267 26 C 3.348461 2.540199 1.532891 2.557992 3.015905 27 C 3.796772 3.608280 2.544386 3.646217 3.698932 28 C 4.457655 4.750774 3.816269 4.789487 4.674927 29 C 4.752164 5.125029 4.369671 5.152573 5.101113 30 C 4.394400 4.436405 3.865045 4.447820 4.626628 31 C 3.692505 3.149075 2.576594 3.151687 3.610039 32 H 3.141100 4.483196 5.303030 6.718613 7.785793 33 H 1.078604 2.874304 3.610358 4.882955 5.938524 34 H 4.497178 2.710633 1.945565 2.479950 3.092776 35 H 4.906752 2.727532 2.170820 1.090704 2.152165 36 H 8.157636 5.758577 5.896919 4.962562 5.696559 37 H 8.818284 6.699730 6.908093 6.350138 7.057425 38 H 10.321415 8.487722 8.639547 8.304571 8.869998 39 H 8.780218 7.357909 6.975070 7.086758 7.242967 40 H 6.950672 5.187266 4.650224 4.627802 4.836501 41 H 4.098878 3.845046 2.737613 3.888031 3.870695 42 H 5.583147 6.172103 5.451541 6.200866 6.059747 43 H 5.026350 5.118190 4.713040 5.120458 5.327006 44 H 2.730275 1.089075 2.194696 2.803817 4.223978 45 H 3.309196 1.088405 2.179305 2.740905 4.203459 46 H 6.181434 4.280875 2.836606 2.184258 1.090936 47 H 6.878632 4.720533 3.532811 2.171797 1.091695 48 H 5.920084 4.258240 2.852320 2.182423 1.091052 16 17 18 19 20 16 C 0.000000 17 C 2.442346 0.000000 18 C 2.237701 1.371216 0.000000 19 C 7.756884 6.621213 5.710248 0.000000 20 C 3.607409 2.539371 1.473354 4.236957 0.000000 21 C 4.740822 3.026963 2.508263 3.720207 1.405201 22 C 5.997026 4.408112 3.781431 2.454179 2.428883 23 C 6.344982 5.217793 4.281914 1.428340 2.808618 24 C 5.555828 4.957379 3.773894 2.453847 2.429176 25 C 4.169977 3.777280 2.495087 3.721340 1.404190 26 C 3.892544 6.283718 5.801534 10.357561 6.816050 27 C 4.896332 7.268360 6.587894 10.571492 7.407172 28 C 6.148204 8.559337 7.936376 11.898724 8.781209 29 C 6.612546 9.035964 8.599328 12.965341 9.595853 30 C 5.911331 8.272146 8.020326 12.802311 9.156040 31 C 4.572838 6.912851 6.673202 11.569941 7.834555 32 H 6.861792 8.025944 7.218652 9.258224 7.382817 33 H 5.760216 7.661191 7.304618 11.485520 8.208221 34 H 2.437386 4.202023 3.196534 7.150425 3.816487 35 H 2.116819 4.264702 4.338835 9.823965 5.713996 36 H 3.498034 1.078004 2.214603 6.620212 2.945153 37 H 4.854279 2.733495 2.735425 4.580751 2.164255 38 H 6.883024 5.064004 4.651226 2.677822 3.408923 39 H 6.191639 5.895860 4.640188 2.677840 3.409250 40 H 3.791835 4.056016 2.698755 4.590043 2.153277 41 H 4.911330 7.161823 6.305225 9.801301 6.936786 42 H 7.674190 10.100445 9.671889 13.976001 10.661131 43 H 6.558899 8.838628 8.726936 13.703189 9.938252 44 H 3.378918 5.136200 5.042116 9.982206 6.189890 45 H 2.579540 3.956935 3.605437 8.243875 4.573688 46 H 2.786411 4.828179 4.216586 8.600728 5.110364 47 H 2.698471 4.503175 4.407527 9.445742 5.591260 48 H 3.448814 5.728695 5.423298 10.265423 6.546080 21 22 23 24 25 21 C 0.000000 22 C 1.385658 0.000000 23 C 2.414589 1.404153 0.000000 24 C 2.790034 2.427361 1.402548 0.000000 25 C 2.415137 2.790218 2.414744 1.387349 0.000000 26 C 8.111449 9.154098 9.096994 7.967715 6.750563 27 C 8.759209 9.667268 9.410392 8.169307 7.080020 28 C 10.137526 11.045077 10.762043 9.498100 8.434105 29 C 10.919500 11.926244 11.766418 10.553861 9.408503 30 C 10.417089 11.524897 11.527607 10.407708 9.171422 31 C 9.069682 10.201651 10.266850 9.199683 7.930865 32 H 8.196387 8.689600 8.436230 7.643626 7.084892 33 H 9.267444 10.252336 10.302258 9.363681 8.278663 34 H 5.164835 6.060215 5.897892 4.762546 3.562921 35 H 6.826257 8.096875 8.424190 7.558674 6.180107 36 H 2.923789 4.251146 5.288545 5.306965 4.310047 37 H 1.082582 2.128591 3.388266 3.872451 3.403046 38 H 2.144531 1.082641 2.159328 3.408807 3.872847 39 H 3.872830 3.409155 2.157914 1.082798 2.146214 40 H 3.396579 3.871698 3.393222 2.138719 1.081489 41 H 8.303331 9.096956 8.710878 7.420412 6.432939 42 H 11.991947 12.987096 12.797313 11.563876 10.441262 43 H 11.155575 12.315712 12.399579 11.323396 10.054006 44 H 7.189179 8.356317 8.657471 7.852590 6.599236 45 H 5.552182 6.655206 6.934417 6.182194 4.977856 46 H 6.458018 7.446369 7.336423 6.188158 4.961577 47 H 6.773198 7.931370 8.103653 7.153122 5.845454 48 H 7.847934 8.951806 8.960076 7.851564 6.570423 26 27 28 29 30 26 C 0.000000 27 C 1.398780 0.000000 28 C 2.409012 1.384149 0.000000 29 C 2.836858 2.433258 1.384041 0.000000 30 C 2.450441 2.787901 2.376590 1.392299 0.000000 31 C 1.396152 2.376662 2.712372 2.395183 1.384482 32 H 5.711319 5.731150 6.543848 7.282235 7.266687 33 H 3.180468 3.725039 4.138681 4.128482 3.630767 34 H 3.209165 3.611705 4.992901 5.888657 5.653005 35 H 2.794714 4.078217 5.038047 5.108092 4.152031 36 H 7.332270 8.340443 9.626650 10.072601 9.263511 37 H 8.431245 9.219491 10.586761 11.258445 10.632765 38 H 10.139792 10.698105 12.079236 12.932925 12.486385 39 H 8.173939 8.190773 9.464313 10.610058 10.605664 40 H 5.912619 6.126854 7.458473 8.479933 8.333358 41 H 2.150618 1.080247 2.142737 3.403374 3.867955 42 H 3.918821 3.408535 2.149325 1.082137 2.163975 43 H 3.415736 3.869851 3.372791 2.162274 1.082455 44 H 2.782698 4.036355 4.983849 5.060400 4.125885 45 H 3.478063 4.498440 5.726950 6.171247 5.474233 46 H 3.352637 3.695135 4.751713 5.440249 5.212382 47 H 4.020805 4.761020 5.658325 5.963076 5.389019 48 H 2.682367 3.236589 3.954876 4.238766 3.823329 31 32 33 34 35 31 C 0.000000 32 H 6.526982 0.000000 33 H 3.116093 4.167551 0.000000 34 H 4.456717 5.204902 5.047775 0.000000 35 H 2.878092 7.161170 4.768604 3.481832 0.000000 36 H 7.905396 8.806775 8.568919 5.242415 5.202115 37 H 9.260876 8.644509 9.460199 5.703860 6.849273 38 H 11.146220 9.458176 11.111028 7.087789 8.965641 39 H 9.475555 7.697015 9.623078 5.034345 8.089699 40 H 7.151689 6.680933 7.654880 2.752959 5.637345 41 H 3.365780 5.423697 4.290657 3.168370 4.554675 42 H 3.387515 8.060346 4.895970 6.938975 6.114308 43 H 2.136474 8.036596 4.122082 6.576334 4.623070 44 H 2.874262 5.156215 2.704420 3.677897 2.532662 45 H 4.146052 4.606725 3.803127 2.593016 3.016366 46 H 4.247829 7.636662 6.319855 2.693572 3.065946 47 H 4.415247 8.730076 6.836245 3.901576 2.496048 48 H 3.041833 8.024187 5.750869 3.765595 2.478263 36 37 38 39 40 36 H 0.000000 37 H 2.282590 0.000000 38 H 4.699928 2.448642 0.000000 39 H 6.322750 4.955228 4.304626 0.000000 40 H 4.791080 4.301241 4.954332 2.464522 0.000000 41 H 8.235531 8.871775 10.148205 7.341532 5.436165 42 H 11.133600 12.337712 13.999631 11.578014 9.492756 43 H 9.781351 11.290317 13.247543 11.572476 9.256526 44 H 6.012656 7.220211 9.176093 8.352137 6.130471 45 H 4.849954 5.677150 7.485865 6.730823 4.629364 46 H 5.839963 6.888727 8.463163 6.417559 4.104097 47 H 5.395528 6.948706 8.847837 7.578782 5.215406 48 H 6.723731 8.126461 9.934449 8.117396 5.746506 41 42 43 44 45 41 H 0.000000 42 H 4.287079 0.000000 43 H 4.950034 2.519391 0.000000 44 H 4.512836 6.061383 4.606305 0.000000 45 H 4.566899 7.229655 6.131820 1.765153 0.000000 46 H 3.562999 6.386919 6.034234 4.794805 4.461403 47 H 4.951459 6.871772 5.952882 4.884372 4.839901 48 H 3.622227 5.130719 4.501994 4.412732 4.755687 46 47 48 46 H 0.000000 47 H 1.770509 0.000000 48 H 1.772632 1.766917 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): 0.2257060 0.0705637 0.0648364 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 3100.7462472487 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.01D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.27D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-74642.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= 41292300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 728. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3622 1040. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 728. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 2997 2773. Error on total polarization charges = 0.02176 SCF Done: E(RB3LYP) = -1795.82639195 A.U. after 2 cycles NFock= 2 Conv=0.31D-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 0.13231538D+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= 20.4930, EpsInf= 1.8463) 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= 20.4930, EpsInf= 1.8463) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 7.80D-14 1.00D-09 XBig12= 4.48D+02 1.17D+01. AX will form 72 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 7.80D-14 1.00D-09 XBig12= 1.07D+02 1.62D+00. 144 vectors produced by pass 2 Test12= 7.80D-14 1.00D-09 XBig12= 1.84D+00 8.85D-02. 144 vectors produced by pass 3 Test12= 7.80D-14 1.00D-09 XBig12= 1.23D-02 9.03D-03. 144 vectors produced by pass 4 Test12= 7.80D-14 1.00D-09 XBig12= 3.91D-05 3.89D-04. 141 vectors produced by pass 5 Test12= 7.80D-14 1.00D-09 XBig12= 8.21D-08 1.99D-05. 75 vectors produced by pass 6 Test12= 7.80D-14 1.00D-09 XBig12= 1.36D-10 1.11D-06. 3 vectors produced by pass 7 Test12= 7.80D-14 1.00D-09 XBig12= 2.07D-13 5.64D-08. 3 vectors produced by pass 8 Test12= 7.80D-14 1.00D-09 XBig12= 6.81D-14 1.08D-08. 3 vectors produced by pass 9 Test12= 7.80D-14 1.00D-09 XBig12= 1.18D-13 3.28D-08. 3 vectors produced by pass 10 Test12= 7.80D-14 1.00D-09 XBig12= 1.85D-13 2.71D-08. 3 vectors produced by pass 11 Test12= 7.80D-14 1.00D-09 XBig12= 8.87D-14 1.71D-08. 3 vectors produced by pass 12 Test12= 7.80D-14 1.00D-09 XBig12= 3.76D-14 9.26D-09. 3 vectors produced by pass 13 Test12= 7.80D-14 1.00D-09 XBig12= 7.75D-14 1.33D-08. 3 vectors produced by pass 14 Test12= 7.80D-14 1.00D-09 XBig12= 5.44D-14 1.19D-08. 3 vectors produced by pass 15 Test12= 7.80D-14 1.00D-09 XBig12= 1.21D-13 1.83D-08. 3 vectors produced by pass 16 Test12= 7.80D-14 1.00D-09 XBig12= 7.52D-14 1.29D-08. 3 vectors produced by pass 17 Test12= 7.80D-14 1.00D-09 XBig12= 1.06D-13 1.81D-08. 3 vectors produced by pass 18 Test12= 7.80D-14 1.00D-09 XBig12= 6.15D-14 1.58D-08. 3 vectors produced by pass 19 Test12= 7.80D-14 1.00D-09 XBig12= 1.08D-13 1.35D-08. 3 vectors produced by pass 20 Test12= 7.80D-14 1.00D-09 XBig12= 1.09D-13 1.54D-08. 3 vectors produced by pass 21 Test12= 7.80D-14 1.00D-09 XBig12= 6.07D-14 1.21D-08. 3 vectors produced by pass 22 Test12= 7.80D-14 1.00D-09 XBig12= 6.85D-14 1.06D-08. 3 vectors produced by pass 23 Test12= 7.80D-14 1.00D-09 XBig12= 1.02D-13 1.77D-08. 3 vectors produced by pass 24 Test12= 7.80D-14 1.00D-09 XBig12= 2.40D-14 7.27D-09. 3 vectors produced by pass 25 Test12= 7.80D-14 1.00D-09 XBig12= 4.79D-14 9.95D-09. 3 vectors produced by pass 26 Test12= 7.80D-14 1.00D-09 XBig12= 6.36D-14 1.16D-08. 3 vectors produced by pass 27 Test12= 7.80D-14 1.00D-09 XBig12= 5.55D-14 1.03D-08. 3 vectors produced by pass 28 Test12= 7.80D-14 1.00D-09 XBig12= 3.34D-14 9.34D-09. 3 vectors produced by pass 29 Test12= 7.80D-14 1.00D-09 XBig12= 5.41D-14 1.20D-08. 3 vectors produced by pass 30 Test12= 7.80D-14 1.00D-09 XBig12= 4.17D-14 1.21D-08. 3 vectors produced by pass 31 Test12= 7.80D-14 1.00D-09 XBig12= 1.16D-13 1.58D-08. 3 vectors produced by pass 32 Test12= 7.80D-14 1.00D-09 XBig12= 4.36D-14 1.01D-08. 3 vectors produced by pass 33 Test12= 7.80D-14 1.00D-09 XBig12= 5.21D-14 1.02D-08. 3 vectors produced by pass 34 Test12= 7.80D-14 1.00D-09 XBig12= 7.49D-14 1.60D-08. 3 vectors produced by pass 35 Test12= 7.80D-14 1.00D-09 XBig12= 2.45D-14 7.23D-09. 3 vectors produced by pass 36 Test12= 7.80D-14 1.00D-09 XBig12= 8.70D-14 1.47D-08. 3 vectors produced by pass 37 Test12= 7.80D-14 1.00D-09 XBig12= 5.83D-14 1.10D-08. 3 vectors produced by pass 38 Test12= 7.80D-14 1.00D-09 XBig12= 5.93D-14 1.08D-08. 3 vectors produced by pass 39 Test12= 7.80D-14 1.00D-09 XBig12= 7.35D-14 1.24D-08. 3 vectors produced by pass 40 Test12= 7.80D-14 1.00D-09 XBig12= 4.03D-14 8.32D-09. 3 vectors produced by pass 41 Test12= 7.80D-14 1.00D-09 XBig12= 7.59D-14 1.22D-08. 3 vectors produced by pass 42 Test12= 7.80D-14 1.00D-09 XBig12= 8.15D-14 1.65D-08. 3 vectors produced by pass 43 Test12= 7.80D-14 1.00D-09 XBig12= 6.39D-14 1.30D-08. 3 vectors produced by pass 44 Test12= 7.80D-14 1.00D-09 XBig12= 5.67D-14 1.24D-08. 3 vectors produced by pass 45 Test12= 7.80D-14 1.00D-09 XBig12= 4.58D-14 9.10D-09. 3 vectors produced by pass 46 Test12= 7.80D-14 1.00D-09 XBig12= 3.92D-14 8.36D-09. 3 vectors produced by pass 47 Test12= 7.80D-14 1.00D-09 XBig12= 5.82D-14 1.08D-08. 3 vectors produced by pass 48 Test12= 7.80D-14 1.00D-09 XBig12= 7.42D-14 1.59D-08. 3 vectors produced by pass 49 Test12= 7.80D-14 1.00D-09 XBig12= 3.44D-14 7.18D-09. 3 vectors produced by pass 50 Test12= 7.80D-14 1.00D-09 XBig12= 3.40D-14 8.22D-09. 3 vectors produced by pass 51 Test12= 7.80D-14 1.00D-09 XBig12= 3.32D-14 8.03D-09. 3 vectors produced by pass 52 Test12= 7.80D-14 1.00D-09 XBig12= 2.02D-14 7.15D-09. 3 vectors produced by pass 53 Test12= 7.80D-14 1.00D-09 XBig12= 5.21D-14 1.06D-08. 3 vectors produced by pass 54 Test12= 7.80D-14 1.00D-09 XBig12= 3.78D-14 1.29D-08. 3 vectors produced by pass 55 Test12= 7.80D-14 1.00D-09 XBig12= 3.75D-14 8.69D-09. 3 vectors produced by pass 56 Test12= 7.80D-14 1.00D-09 XBig12= 8.49D-14 1.32D-08. 3 vectors produced by pass 57 Test12= 7.80D-14 1.00D-09 XBig12= 4.99D-14 1.05D-08. 3 vectors produced by pass 58 Test12= 7.80D-14 1.00D-09 XBig12= 6.58D-14 1.23D-08. 3 vectors produced by pass 59 Test12= 7.80D-14 1.00D-09 XBig12= 3.43D-14 9.51D-09. 3 vectors produced by pass 60 Test12= 7.80D-14 1.00D-09 XBig12= 5.25D-14 9.20D-09. 3 vectors produced by pass 61 Test12= 7.80D-14 1.00D-09 XBig12= 7.43D-14 1.24D-08. 3 vectors produced by pass 62 Test12= 7.80D-14 1.00D-09 XBig12= 3.89D-14 8.09D-09. 3 vectors produced by pass 63 Test12= 7.80D-14 1.00D-09 XBig12= 6.79D-14 1.15D-08. 3 vectors produced by pass 64 Test12= 7.80D-14 1.00D-09 XBig12= 2.12D-14 6.15D-09. 3 vectors produced by pass 65 Test12= 7.80D-14 1.00D-09 XBig12= 2.81D-14 8.15D-09. 3 vectors produced by pass 66 Test12= 7.80D-14 1.00D-09 XBig12= 6.30D-14 1.15D-08. 3 vectors produced by pass 67 Test12= 7.80D-14 1.00D-09 XBig12= 5.06D-14 1.18D-08. 3 vectors produced by pass 68 Test12= 7.80D-14 1.00D-09 XBig12= 6.01D-14 1.14D-08. 3 vectors produced by pass 69 Test12= 7.80D-14 1.00D-09 XBig12= 6.73D-14 1.92D-08. 3 vectors produced by pass 70 Test12= 7.80D-14 1.00D-09 XBig12= 3.82D-14 8.93D-09. 3 vectors produced by pass 71 Test12= 7.80D-14 1.00D-09 XBig12= 2.73D-14 7.66D-09. 3 vectors produced by pass 72 Test12= 7.80D-14 1.00D-09 XBig12= 3.93D-14 9.21D-09. 3 vectors produced by pass 73 Test12= 7.80D-14 1.00D-09 XBig12= 1.06D-13 1.54D-08. 3 vectors produced by pass 74 Test12= 7.80D-14 1.00D-09 XBig12= 8.06D-14 1.34D-08. 3 vectors produced by pass 75 Test12= 7.80D-14 1.00D-09 XBig12= 2.91D-14 6.45D-09. 3 vectors produced by pass 76 Test12= 7.80D-14 1.00D-09 XBig12= 3.19D-14 8.69D-09. 3 vectors produced by pass 77 Test12= 7.80D-14 1.00D-09 XBig12= 3.84D-14 8.88D-09. 3 vectors produced by pass 78 Test12= 7.80D-14 1.00D-09 XBig12= 1.66D-14 6.12D-09. 3 vectors produced by pass 79 Test12= 7.80D-14 1.00D-09 XBig12= 7.05D-14 1.10D-08. 3 vectors produced by pass 80 Test12= 7.80D-14 1.00D-09 XBig12= 2.58D-14 6.88D-09. 3 vectors produced by pass 81 Test12= 7.80D-14 1.00D-09 XBig12= 3.70D-14 8.71D-09. 3 vectors produced by pass 82 Test12= 7.80D-14 1.00D-09 XBig12= 4.21D-14 7.62D-09. 3 vectors produced by pass 83 Test12= 7.80D-14 1.00D-09 XBig12= 2.79D-14 8.89D-09. 3 vectors produced by pass 84 Test12= 7.80D-14 1.00D-09 XBig12= 7.36D-14 1.19D-08. 3 vectors produced by pass 85 Test12= 7.80D-14 1.00D-09 XBig12= 2.18D-14 6.64D-09. 3 vectors produced by pass 86 Test12= 7.80D-14 1.00D-09 XBig12= 7.46D-14 1.03D-08. 3 vectors produced by pass 87 Test12= 7.80D-14 1.00D-09 XBig12= 4.22D-14 9.45D-09. 3 vectors produced by pass 88 Test12= 7.80D-14 1.00D-09 XBig12= 3.60D-14 1.20D-08. 3 vectors produced by pass 89 Test12= 7.80D-14 1.00D-09 XBig12= 3.22D-14 8.40D-09. 3 vectors produced by pass 90 Test12= 7.80D-14 1.00D-09 XBig12= 3.91D-14 1.16D-08. 3 vectors produced by pass 91 Test12= 7.80D-14 1.00D-09 XBig12= 2.56D-14 9.25D-09. 3 vectors produced by pass 92 Test12= 7.80D-14 1.00D-09 XBig12= 4.61D-14 8.25D-09. 3 vectors produced by pass 93 Test12= 7.80D-14 1.00D-09 XBig12= 3.59D-14 8.76D-09. 3 vectors produced by pass 94 Test12= 7.80D-14 1.00D-09 XBig12= 5.26D-14 9.34D-09. 3 vectors produced by pass 95 Test12= 7.80D-14 1.00D-09 XBig12= 4.59D-14 9.46D-09. 3 vectors produced by pass 96 Test12= 7.80D-14 1.00D-09 XBig12= 5.92D-14 1.10D-08. 3 vectors produced by pass 97 Test12= 7.80D-14 1.00D-09 XBig12= 3.18D-14 8.74D-09. 3 vectors produced by pass 98 Test12= 7.80D-14 1.00D-09 XBig12= 2.93D-14 9.25D-09. 3 vectors produced by pass 99 Test12= 7.80D-14 1.00D-09 XBig12= 3.17D-14 9.40D-09. 3 vectors produced by pass100 Test12= 7.80D-14 1.00D-09 XBig12= 3.44D-14 7.07D-09. 3 vectors produced by pass101 Test12= 7.80D-14 1.00D-09 XBig12= 4.57D-14 8.54D-09. 3 vectors produced by pass102 Test12= 7.80D-14 1.00D-09 XBig12= 4.36D-14 1.18D-08. 3 vectors produced by pass103 Test12= 7.80D-14 1.00D-09 XBig12= 6.14D-14 1.14D-08. 3 vectors produced by pass104 Test12= 7.80D-14 1.00D-09 XBig12= 3.51D-14 7.76D-09. 3 vectors produced by pass105 Test12= 7.80D-14 1.00D-09 XBig12= 3.23D-14 7.81D-09. 3 vectors produced by pass106 Test12= 7.80D-14 1.00D-09 XBig12= 8.00D-14 1.32D-08. 3 vectors produced by pass107 Test12= 7.80D-14 1.00D-09 XBig12= 7.21D-14 1.14D-08. 3 vectors produced by pass108 Test12= 7.80D-14 1.00D-09 XBig12= 5.19D-14 1.24D-08. 3 vectors produced by pass109 Test12= 7.80D-14 1.00D-09 XBig12= 4.18D-14 9.02D-09. 3 vectors produced by pass110 Test12= 7.80D-14 1.00D-09 XBig12= 2.98D-14 7.67D-09. 3 vectors produced by pass111 Test12= 7.80D-14 1.00D-09 XBig12= 2.88D-14 6.94D-09. 3 vectors produced by pass112 Test12= 7.80D-14 1.00D-09 XBig12= 2.05D-14 5.62D-09. 3 vectors produced by pass113 Test12= 7.80D-14 1.00D-09 XBig12= 6.52D-14 1.16D-08. 3 vectors produced by pass114 Test12= 7.80D-14 1.00D-09 XBig12= 5.92D-14 9.75D-09. 3 vectors produced by pass115 Test12= 7.80D-14 1.00D-09 XBig12= 1.34D-14 4.44D-09. 3 vectors produced by pass116 Test12= 7.80D-14 1.00D-09 XBig12= 7.54D-14 1.29D-08. 3 vectors produced by pass117 Test12= 7.80D-14 1.00D-09 XBig12= 3.18D-14 7.42D-09. 3 vectors produced by pass118 Test12= 7.80D-14 1.00D-09 XBig12= 3.05D-14 7.00D-09. 3 vectors produced by pass119 Test12= 7.80D-14 1.00D-09 XBig12= 5.37D-14 1.07D-08. 3 vectors produced by pass120 Test12= 7.80D-14 1.00D-09 XBig12= 2.61D-14 6.70D-09. 3 vectors produced by pass121 Test12= 7.80D-14 1.00D-09 XBig12= 5.23D-14 1.08D-08. 3 vectors produced by pass122 Test12= 7.80D-14 1.00D-09 XBig12= 1.83D-14 6.12D-09. 3 vectors produced by pass123 Test12= 7.80D-14 1.00D-09 XBig12= 8.99D-14 1.41D-08. 3 vectors produced by pass124 Test12= 7.80D-14 1.00D-09 XBig12= 2.95D-14 6.87D-09. 3 vectors produced by pass125 Test12= 7.80D-14 1.00D-09 XBig12= 8.95D-14 1.08D-08. 3 vectors produced by pass126 Test12= 7.80D-14 1.00D-09 XBig12= 2.69D-14 6.77D-09. 2 vectors produced by pass127 Test12= 7.80D-14 1.00D-09 XBig12= 1.31D-14 4.23D-09. InvSVY: IOpt=1 It= 1 EMax= 4.88D-15 Solved reduced A of dimension 1301 with 147 vectors. Isotropic polarizability for W= 0.000000 430.88 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 -- -88.90456 -24.70929 -24.70220 -19.13437 -14.41404 Alpha occ. eigenvalues -- -14.35070 -14.34069 -14.32936 -14.31972 -10.27886 Alpha occ. eigenvalues -- -10.27477 -10.27376 -10.26387 -10.24952 -10.23647 Alpha occ. eigenvalues -- -10.23366 -10.23050 -10.23008 -10.22917 -10.22262 Alpha occ. eigenvalues -- -10.21865 -10.21692 -10.21571 -10.20787 -10.20745 Alpha occ. eigenvalues -- -10.20415 -10.20265 -10.20058 -10.19976 -10.19795 Alpha occ. eigenvalues -- -10.17451 -7.99069 -5.95332 -5.94961 -5.94707 Alpha occ. eigenvalues -- -1.24601 -1.23910 -1.09443 -1.05023 -0.99426 Alpha occ. eigenvalues -- -0.93143 -0.92000 -0.89432 -0.89228 -0.85963 Alpha occ. eigenvalues -- -0.83761 -0.82391 -0.81341 -0.79108 -0.77819 Alpha occ. eigenvalues -- -0.77255 -0.75548 -0.74365 -0.68862 -0.67400 Alpha occ. eigenvalues -- -0.65805 -0.64888 -0.64091 -0.64042 -0.62110 Alpha occ. eigenvalues -- -0.60974 -0.60450 -0.57550 -0.57381 -0.55972 Alpha occ. eigenvalues -- -0.55288 -0.55026 -0.53553 -0.53044 -0.51164 Alpha occ. eigenvalues -- -0.50373 -0.49492 -0.49370 -0.48525 -0.48144 Alpha occ. eigenvalues -- -0.47570 -0.47242 -0.46357 -0.45685 -0.45603 Alpha occ. eigenvalues -- -0.44903 -0.44692 -0.44513 -0.44123 -0.43792 Alpha occ. eigenvalues -- -0.43094 -0.42001 -0.41690 -0.41575 -0.40395 Alpha occ. eigenvalues -- -0.39786 -0.39213 -0.39141 -0.38477 -0.38113 Alpha occ. eigenvalues -- -0.37644 -0.37473 -0.36750 -0.36662 -0.35549 Alpha occ. eigenvalues -- -0.35227 -0.34811 -0.31605 -0.31240 -0.30464 Alpha occ. eigenvalues -- -0.30116 -0.29963 -0.29779 -0.28443 -0.28188 Alpha occ. eigenvalues -- -0.27716 -0.26226 -0.24516 Alpha virt. eigenvalues -- -0.08146 -0.05238 -0.04300 -0.03357 -0.02517 Alpha virt. eigenvalues -- -0.01848 -0.01285 -0.00886 -0.00048 0.00363 Alpha virt. eigenvalues -- 0.00729 0.00797 0.01012 0.01144 0.01380 Alpha virt. eigenvalues -- 0.02074 0.02234 0.02346 0.02576 0.02772 Alpha virt. eigenvalues -- 0.03055 0.03432 0.04041 0.04269 0.04495 Alpha virt. eigenvalues -- 0.05101 0.05262 0.05393 0.05605 0.06051 Alpha virt. eigenvalues -- 0.06233 0.06420 0.07020 0.07233 0.07321 Alpha virt. eigenvalues -- 0.07702 0.07940 0.08194 0.08353 0.08821 Alpha virt. eigenvalues -- 0.09055 0.09227 0.09802 0.09870 0.10074 Alpha virt. eigenvalues -- 0.10307 0.10422 0.10608 0.10750 0.11040 Alpha virt. eigenvalues -- 0.11282 0.11590 0.11813 0.12021 0.12195 Alpha virt. eigenvalues -- 0.12473 0.12630 0.12712 0.12788 0.13029 Alpha virt. eigenvalues -- 0.13068 0.13242 0.13423 0.13540 0.13741 Alpha virt. eigenvalues -- 0.13963 0.14149 0.14366 0.14508 0.14815 Alpha virt. eigenvalues -- 0.14946 0.15146 0.15420 0.15550 0.15840 Alpha virt. eigenvalues -- 0.15929 0.16219 0.16334 0.16549 0.16752 Alpha virt. eigenvalues -- 0.17056 0.17278 0.17408 0.17721 0.18018 Alpha virt. eigenvalues -- 0.18318 0.18515 0.18607 0.18725 0.18893 Alpha virt. eigenvalues -- 0.19072 0.19411 0.19681 0.19847 0.20228 Alpha virt. eigenvalues -- 0.20484 0.20494 0.20841 0.20987 0.21127 Alpha virt. eigenvalues -- 0.21777 0.22035 0.22148 0.22423 0.22538 Alpha virt. eigenvalues -- 0.22981 0.23184 0.23348 0.23464 0.23660 Alpha virt. eigenvalues -- 0.24204 0.24381 0.24493 0.24602 0.24859 Alpha virt. eigenvalues -- 0.24983 0.25290 0.25502 0.25707 0.25788 Alpha virt. eigenvalues -- 0.26211 0.26271 0.26339 0.26715 0.26889 Alpha virt. eigenvalues -- 0.27028 0.27081 0.27462 0.27561 0.27869 Alpha virt. eigenvalues -- 0.28025 0.28203 0.28364 0.28870 0.29188 Alpha virt. eigenvalues -- 0.29377 0.29428 0.29709 0.30077 0.30282 Alpha virt. eigenvalues -- 0.30805 0.30940 0.31018 0.31364 0.31384 Alpha virt. eigenvalues -- 0.31665 0.31924 0.32306 0.32522 0.32872 Alpha virt. eigenvalues -- 0.33239 0.33308 0.33665 0.33712 0.34378 Alpha virt. eigenvalues -- 0.34563 0.34990 0.35204 0.35421 0.35706 Alpha virt. eigenvalues -- 0.36142 0.36421 0.36658 0.36686 0.37207 Alpha virt. eigenvalues -- 0.37837 0.38159 0.38298 0.38818 0.39221 Alpha virt. eigenvalues -- 0.39510 0.40109 0.40341 0.40986 0.41230 Alpha virt. eigenvalues -- 0.41377 0.41859 0.42457 0.42767 0.43014 Alpha virt. eigenvalues -- 0.43468 0.44192 0.44612 0.44850 0.45422 Alpha virt. eigenvalues -- 0.45599 0.46024 0.46258 0.46990 0.47754 Alpha virt. eigenvalues -- 0.48011 0.49016 0.49115 0.50221 0.50352 Alpha virt. eigenvalues -- 0.51190 0.52071 0.52492 0.53365 0.53834 Alpha virt. eigenvalues -- 0.54107 0.54571 0.54876 0.55115 0.55819 Alpha virt. eigenvalues -- 0.56999 0.57174 0.57351 0.57745 0.58334 Alpha virt. eigenvalues -- 0.58592 0.58826 0.59152 0.59553 0.60171 Alpha virt. eigenvalues -- 0.60313 0.60658 0.61327 0.61612 0.62049 Alpha virt. eigenvalues -- 0.62584 0.63038 0.63206 0.63472 0.63935 Alpha virt. eigenvalues -- 0.64433 0.64630 0.65202 0.65698 0.65848 Alpha virt. eigenvalues -- 0.66019 0.66703 0.66971 0.67384 0.68199 Alpha virt. eigenvalues -- 0.68854 0.68999 0.69307 0.70022 0.70260 Alpha virt. eigenvalues -- 0.70731 0.71244 0.71816 0.72276 0.72491 Alpha virt. eigenvalues -- 0.72800 0.73439 0.74102 0.74542 0.74878 Alpha virt. eigenvalues -- 0.75514 0.76237 0.76392 0.77014 0.77125 Alpha virt. eigenvalues -- 0.77303 0.77967 0.78112 0.78565 0.79288 Alpha virt. eigenvalues -- 0.79785 0.80614 0.80915 0.81351 0.81686 Alpha virt. eigenvalues -- 0.82015 0.82807 0.83385 0.83725 0.84909 Alpha virt. eigenvalues -- 0.85114 0.85499 0.86211 0.86733 0.87459 Alpha virt. eigenvalues -- 0.88060 0.88369 0.88451 0.88667 0.89105 Alpha virt. eigenvalues -- 0.89464 0.89738 0.90490 0.90825 0.91270 Alpha virt. eigenvalues -- 0.91798 0.92028 0.92710 0.93509 0.94141 Alpha virt. eigenvalues -- 0.94395 0.95282 0.95566 0.95771 0.96135 Alpha virt. eigenvalues -- 0.96398 0.97585 0.97590 0.97806 0.98469 Alpha virt. eigenvalues -- 0.99555 0.99760 0.99853 1.00178 1.00606 Alpha virt. eigenvalues -- 1.01280 1.02011 1.02649 1.02986 1.03746 Alpha virt. eigenvalues -- 1.04196 1.04229 1.05107 1.05504 1.05848 Alpha virt. eigenvalues -- 1.06288 1.06772 1.07280 1.07464 1.08133 Alpha virt. eigenvalues -- 1.09086 1.09540 1.11066 1.11652 1.12667 Alpha virt. eigenvalues -- 1.12936 1.13585 1.13800 1.14893 1.15832 Alpha virt. eigenvalues -- 1.17323 1.17875 1.18507 1.19270 1.22079 Alpha virt. eigenvalues -- 1.23172 1.24296 1.25248 1.26638 1.27372 Alpha virt. eigenvalues -- 1.27626 1.28053 1.28766 1.29434 1.30134 Alpha virt. eigenvalues -- 1.30887 1.31615 1.32584 1.33520 1.34311 Alpha virt. eigenvalues -- 1.34510 1.36050 1.36357 1.38993 1.40375 Alpha virt. eigenvalues -- 1.41140 1.42066 1.43073 1.43864 1.44169 Alpha virt. eigenvalues -- 1.45106 1.45499 1.46460 1.47181 1.48161 Alpha virt. eigenvalues -- 1.48594 1.49544 1.50418 1.50838 1.51168 Alpha virt. eigenvalues -- 1.51244 1.51644 1.51867 1.53481 1.53643 Alpha virt. eigenvalues -- 1.54413 1.55068 1.55444 1.55794 1.57010 Alpha virt. eigenvalues -- 1.57379 1.57613 1.57994 1.59294 1.59982 Alpha virt. eigenvalues -- 1.60579 1.61378 1.61699 1.62249 1.62698 Alpha virt. eigenvalues -- 1.63061 1.63701 1.64571 1.66005 1.66714 Alpha virt. eigenvalues -- 1.67296 1.67620 1.68442 1.68721 1.69121 Alpha virt. eigenvalues -- 1.69691 1.69986 1.70282 1.71504 1.71931 Alpha virt. eigenvalues -- 1.72659 1.73168 1.73873 1.74294 1.74712 Alpha virt. eigenvalues -- 1.75708 1.76125 1.76348 1.77048 1.77342 Alpha virt. eigenvalues -- 1.78423 1.79382 1.79706 1.80863 1.81354 Alpha virt. eigenvalues -- 1.82184 1.83399 1.84877 1.86439 1.87465 Alpha virt. eigenvalues -- 1.88500 1.88745 1.90446 1.90936 1.91143 Alpha virt. eigenvalues -- 1.91566 1.91839 1.92688 1.93070 1.94596 Alpha virt. eigenvalues -- 1.94791 1.95537 1.96173 1.96527 1.96722 Alpha virt. eigenvalues -- 1.97888 1.98133 1.98453 1.99644 2.00443 Alpha virt. eigenvalues -- 2.01515 2.02388 2.04805 2.05105 2.05575 Alpha virt. eigenvalues -- 2.05779 2.07423 2.07881 2.08147 2.08843 Alpha virt. eigenvalues -- 2.09148 2.09480 2.09519 2.10623 2.11865 Alpha virt. eigenvalues -- 2.12698 2.13335 2.14095 2.14460 2.15534 Alpha virt. eigenvalues -- 2.17723 2.18268 2.20438 2.20468 2.21898 Alpha virt. eigenvalues -- 2.22416 2.25131 2.26443 2.26986 2.27860 Alpha virt. eigenvalues -- 2.28737 2.29696 2.30991 2.31570 2.33271 Alpha virt. eigenvalues -- 2.33993 2.34882 2.35453 2.36402 2.38130 Alpha virt. eigenvalues -- 2.39706 2.40937 2.41557 2.43084 2.44459 Alpha virt. eigenvalues -- 2.44941 2.45601 2.45850 2.46277 2.47092 Alpha virt. eigenvalues -- 2.50724 2.53015 2.53947 2.55999 2.56971 Alpha virt. eigenvalues -- 2.59028 2.60188 2.61063 2.61214 2.61351 Alpha virt. eigenvalues -- 2.62307 2.63238 2.63404 2.63705 2.64521 Alpha virt. eigenvalues -- 2.65632 2.66174 2.67684 2.67710 2.68736 Alpha virt. eigenvalues -- 2.69497 2.70205 2.71017 2.71396 2.72377 Alpha virt. eigenvalues -- 2.73438 2.74037 2.74966 2.75624 2.76086 Alpha virt. eigenvalues -- 2.76725 2.76988 2.77289 2.78082 2.78753 Alpha virt. eigenvalues -- 2.80397 2.80600 2.81005 2.81802 2.82005 Alpha virt. eigenvalues -- 2.82748 2.82848 2.84286 2.84816 2.85259 Alpha virt. eigenvalues -- 2.86618 2.88150 2.89152 2.90163 2.90500 Alpha virt. eigenvalues -- 2.90823 2.92130 2.92609 2.92938 2.94181 Alpha virt. eigenvalues -- 2.95129 2.96014 2.96780 2.97362 2.98708 Alpha virt. eigenvalues -- 3.00336 3.01117 3.01705 3.02517 3.05261 Alpha virt. eigenvalues -- 3.06246 3.06637 3.07649 3.08094 3.09340 Alpha virt. eigenvalues -- 3.10665 3.13206 3.13608 3.13727 3.16794 Alpha virt. eigenvalues -- 3.17767 3.19131 3.19568 3.19971 3.20750 Alpha virt. eigenvalues -- 3.23153 3.23996 3.25869 3.27025 3.30396 Alpha virt. eigenvalues -- 3.34639 3.36458 3.37621 3.40827 3.42458 Alpha virt. eigenvalues -- 3.43435 3.47267 3.49791 3.52386 3.53649 Alpha virt. eigenvalues -- 3.54298 3.55204 3.57119 3.57924 3.61235 Alpha virt. eigenvalues -- 3.65960 3.67804 3.68902 3.69913 3.74354 Alpha virt. eigenvalues -- 3.77856 3.79089 3.80028 3.80768 3.82104 Alpha virt. eigenvalues -- 3.82987 3.84326 3.85688 3.87900 3.90973 Alpha virt. eigenvalues -- 3.91967 3.94464 3.95210 3.96783 3.97200 Alpha virt. eigenvalues -- 3.97813 3.98878 4.00600 4.01137 4.03351 Alpha virt. eigenvalues -- 4.04882 4.05999 4.07595 4.08938 4.12313 Alpha virt. eigenvalues -- 4.12603 4.15278 4.16979 4.19442 4.20308 Alpha virt. eigenvalues -- 4.22937 4.25345 4.36019 4.47136 4.47842 Alpha virt. eigenvalues -- 4.59943 4.61070 4.64705 4.80543 4.82351 Alpha virt. eigenvalues -- 4.84355 4.85884 4.88268 5.07459 5.09391 Alpha virt. eigenvalues -- 5.21350 5.43683 5.52605 5.72991 6.34037 Alpha virt. eigenvalues -- 6.38962 6.44749 6.52078 6.70563 6.80502 Alpha virt. eigenvalues -- 8.04459 17.30469 17.49289 17.54047 23.55871 Alpha virt. eigenvalues -- 23.58906 23.75468 23.76523 23.85122 23.85827 Alpha virt. eigenvalues -- 23.88198 23.90276 23.92325 23.93431 23.93745 Alpha virt. eigenvalues -- 23.94588 23.99587 24.00729 24.01240 24.04942 Alpha virt. eigenvalues -- 24.08111 24.08508 24.09383 24.15894 24.17093 Alpha virt. eigenvalues -- 24.45027 35.48357 35.53733 35.64446 35.68137 Alpha virt. eigenvalues -- 35.88045 50.01682 66.80021 66.83445 189.22717 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 19.186230 0.000450 0.000006 -0.034801 -0.023156 0.009667 2 F 0.000450 8.993424 0.000134 -0.001283 -0.004259 0.000185 3 F 0.000006 0.000134 9.155458 0.000533 0.000442 0.000074 4 O -0.034801 -0.001283 0.000533 7.891308 -0.002757 0.012786 5 N -0.023156 -0.004259 0.000442 -0.002757 7.301665 0.094104 6 N 0.009667 0.000185 0.000074 0.012786 0.094104 7.043972 7 N -0.001020 -0.000251 0.000332 -0.002689 0.037376 -0.027354 8 N -0.068125 -0.000335 -0.000024 0.070854 -0.001909 -0.012489 9 N 0.000047 0.000000 0.000000 -0.000000 -0.000000 0.000000 10 C 0.004347 -0.002295 0.000505 -0.001808 -0.082384 0.212590 11 C 0.013860 0.006948 -0.006001 -0.001849 -0.075394 -0.136783 12 C 0.079490 -0.114240 -0.002624 -0.107644 -0.594978 -0.650274 13 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0.114531 1.719181 -0.835239 2.539780 -1.530530 0.879868 14 C -0.206415 -3.044046 -0.558952 0.291014 -0.171123 -0.200460 15 C 0.005367 0.597063 -0.036301 0.130859 -0.054993 -0.059966 16 C -0.242866 -0.228320 -1.066353 -0.279513 0.204699 -0.577421 17 C -2.552067 0.057423 -0.069556 0.001580 -0.002747 0.009251 18 C 0.629344 -0.190174 0.125301 -0.006792 0.012877 -0.012832 19 C -1.263437 -0.000164 -0.000027 0.000009 -0.000008 0.000014 20 C 1.112254 -0.086725 0.014455 0.004847 -0.000379 0.001215 21 C -1.136620 -0.008352 0.003473 0.000427 0.000155 -0.000063 22 C -0.747509 -0.006740 0.001699 0.000196 -0.000011 0.000029 23 C 0.272436 0.004552 -0.001298 -0.000267 -0.000013 -0.000006 24 C -0.910178 -0.007933 0.000434 0.000050 -0.000487 0.001174 25 C 9.649114 0.036006 0.006697 -0.002550 -0.001184 0.000694 26 C 0.036006 17.880591 -1.007298 -3.083366 0.005220 -2.677662 27 C 0.006697 -1.007298 14.642177 -1.683999 -2.699822 2.634124 28 C -0.002550 -3.083366 -1.683999 13.706849 -2.369529 3.083617 29 C -0.001184 0.005220 -2.699822 -2.369529 12.381910 -4.519957 30 C 0.000694 -2.677662 2.634124 3.083617 -4.519957 19.773357 31 C 0.007526 -0.230250 -0.926196 -6.192672 4.857205 -12.464136 32 H 0.000092 0.001439 0.000853 0.001218 -0.000766 0.000170 33 H 0.000684 -0.058235 -0.025186 -0.008102 0.010228 0.020215 34 H 0.070377 0.413764 -0.124339 -0.142047 0.066845 -0.068189 35 H -0.023724 -0.398663 0.029291 0.011669 0.018216 0.125986 36 H -0.065950 0.002716 -0.000687 -0.000092 0.000022 0.000021 37 H 0.023632 0.000316 0.000117 -0.000014 -0.000000 0.000007 38 H 0.020420 -0.000046 -0.000001 0.000001 -0.000000 0.000000 39 H 0.007360 -0.000776 0.000175 0.000000 -0.000009 0.000014 40 H 0.361540 -0.013560 0.003760 0.005914 -0.000705 0.000769 41 H 0.001553 -0.009596 0.578471 -0.222575 -0.232500 0.147378 42 H -0.000038 0.095763 -0.118962 -0.238012 0.615172 -0.164964 43 H 0.000086 0.000846 0.087864 0.104426 -0.212677 0.806835 44 H 0.002827 0.066146 -0.012082 -0.019173 0.033788 -0.078935 45 H -0.034055 -0.140370 0.001561 0.024539 -0.015183 0.020792 46 H 0.006152 -0.060097 0.033445 0.004635 0.004128 -0.011980 47 H -0.005227 0.041168 0.000583 0.009603 -0.001247 -0.003434 48 H -0.002178 0.035390 0.004908 -0.032336 0.002645 0.046777 31 32 33 34 35 36 1 S 0.066776 0.000187 0.003084 0.032215 -0.028348 -0.187058 2 F 0.542632 -0.000041 -0.004813 -0.001918 -0.010626 0.000009 3 F -0.005963 -0.000018 -0.000718 0.001092 0.000136 0.000000 4 O -0.151628 0.000099 -0.000110 0.109446 0.029881 -0.000398 5 N -0.044936 0.009440 -0.085637 -0.027471 0.000829 -0.000347 6 N 0.112148 -0.067431 -0.016816 0.051803 -0.007398 0.000174 7 N -0.038639 -0.069268 -0.065208 -0.001845 0.000735 0.000020 8 N -0.105581 -0.000415 0.000864 0.005063 0.027782 0.013914 9 N 0.000000 0.000000 0.000000 0.000030 0.000001 -0.000026 10 C -0.097049 0.438201 0.035429 -0.014652 -0.002260 0.000038 11 C 0.105770 0.015882 0.453486 0.028830 0.000928 -0.000620 12 C -0.419660 -0.008081 0.044563 -0.106628 0.141400 -0.010369 13 C -7.913047 0.010927 -0.034487 -0.316307 -0.325428 -0.001236 14 C -1.022354 0.000545 0.033639 -0.258115 0.424027 -0.017035 15 C -0.501041 0.000471 -0.012123 -0.194553 -0.296696 0.008209 16 C 1.633964 -0.001114 0.011730 -0.026700 -0.043328 0.090591 17 C -0.027726 -0.000224 -0.003638 -0.111031 -0.096843 0.640428 18 C 0.185294 0.000369 0.006980 0.115899 0.316254 -0.235744 19 C -0.000111 0.000032 -0.000010 -0.004794 -0.000446 0.005613 20 C -0.028759 -0.000082 0.000106 0.002530 0.020664 -0.068250 21 C -0.000487 -0.000155 -0.000054 0.012837 0.013336 0.034148 22 C -0.001779 0.000020 -0.000024 -0.001964 0.000297 0.002571 23 C 0.000018 -0.000055 -0.000019 0.026409 -0.001910 0.007834 24 C -0.002286 -0.000021 0.000061 -0.017873 -0.011090 0.011817 25 C 0.007526 0.000092 0.000684 0.070377 -0.023724 -0.065950 26 C -0.230250 0.001439 -0.058235 0.413764 -0.398663 0.002716 27 C -0.926196 0.000853 -0.025186 -0.124339 0.029291 -0.000687 28 C -6.192672 0.001218 -0.008102 -0.142047 0.011669 -0.000092 29 C 4.857205 -0.000766 0.010228 0.066845 0.018216 0.000022 30 C -12.464136 0.000170 0.020215 -0.068189 0.125986 0.000021 31 C 29.412226 -0.005004 -0.011180 0.298226 0.078891 0.000574 32 H -0.005004 0.470550 0.000342 -0.002371 -0.000378 0.000002 33 H -0.011180 0.000342 0.482644 0.003266 0.007495 -0.000067 34 H 0.298226 -0.002371 0.003266 0.864443 0.057655 -0.001462 35 H 0.078891 -0.000378 0.007495 0.057655 0.733662 -0.000863 36 H 0.000574 0.000002 -0.000067 -0.001462 -0.000863 0.443292 37 H 0.000133 -0.000007 0.000007 0.000965 -0.000095 -0.016201 38 H -0.000009 0.000002 0.000000 -0.000155 0.000024 0.002872 39 H -0.000035 -0.000027 0.000002 0.002620 0.000158 -0.000426 40 H -0.010520 0.000291 -0.000043 -0.085387 -0.007008 0.001883 41 H 0.039041 0.000436 -0.002779 -0.050890 -0.009096 0.000029 42 H 0.122320 -0.000015 -0.000474 0.000854 -0.000734 0.000000 43 H -0.491872 0.000008 0.000477 -0.001100 -0.001491 -0.000001 44 H 0.267792 -0.000108 -0.019864 0.003879 -0.036854 0.000604 45 H -0.106854 -0.000643 0.003937 -0.000541 0.031900 0.001447 46 H -0.023634 -0.000073 0.000274 0.025311 0.017615 0.000210 47 H -0.029924 0.000022 -0.000344 -0.014619 -0.044843 0.000011 48 H 0.060390 0.000012 -0.001301 -0.007903 -0.006058 0.000398 37 38 39 40 41 42 1 S 0.042810 -0.001666 -0.000043 0.001574 -0.000442 -0.000031 2 F -0.000002 0.000000 -0.000000 0.000056 0.000858 0.001308 3 F 0.000000 0.000000 -0.000000 0.000006 -0.027212 -0.023690 4 O -0.000129 0.000029 0.000065 0.004913 0.009343 -0.000129 5 N -0.000053 0.000014 0.000141 -0.000578 0.002479 0.000202 6 N 0.000042 0.000007 0.000179 -0.004249 -0.010747 0.000385 7 N -0.000009 -0.000000 0.000002 -0.000056 0.001229 -0.000184 8 N 0.001541 -0.000554 -0.001194 0.016809 -0.005212 -0.000002 9 N -0.000131 0.000528 0.001391 -0.000882 -0.000000 0.000000 10 C -0.000027 0.000001 -0.000025 0.001400 -0.004024 0.000007 11 C 0.000173 -0.000000 0.000042 -0.001292 -0.001360 0.000527 12 C 0.000619 -0.000133 0.000830 -0.011960 -0.000624 -0.001841 13 C 0.002445 -0.000029 -0.002418 0.085001 0.046376 0.008623 14 C 0.000340 0.000149 0.002835 -0.018674 -0.020660 -0.003223 15 C -0.001444 0.000093 -0.000684 0.030489 0.022667 0.001591 16 C -0.030489 0.001751 -0.001055 0.015274 0.010411 0.002287 17 C -0.093473 0.023909 -0.001378 0.088151 0.003844 0.000036 18 C 0.028454 -0.013208 -0.003267 -0.030782 -0.007152 0.000008 19 C 0.027896 -0.110671 -0.110370 0.055548 0.000082 -0.000000 20 C -0.027569 0.042876 0.070927 -0.124494 -0.004059 0.000015 21 C 0.390104 -0.014306 0.029668 -0.030989 -0.000543 0.000002 22 C 0.048170 0.288996 0.069642 -0.046508 -0.000323 0.000000 23 C -0.017663 0.000209 -0.008324 -0.113171 -0.000014 -0.000000 24 C -0.036519 0.059790 0.235399 0.152122 0.001761 -0.000009 25 C 0.023632 0.020420 0.007360 0.361540 0.001553 -0.000038 26 C 0.000316 -0.000046 -0.000776 -0.013560 -0.009596 0.095763 27 C 0.000117 -0.000001 0.000175 0.003760 0.578471 -0.118962 28 C -0.000014 0.000001 0.000000 0.005914 -0.222575 -0.238012 29 C -0.000000 -0.000000 -0.000009 -0.000705 -0.232500 0.615172 30 C 0.000007 0.000000 0.000014 0.000769 0.147378 -0.164964 31 C 0.000133 -0.000009 -0.000035 -0.010520 0.039041 0.122320 32 H -0.000007 0.000002 -0.000027 0.000291 0.000436 -0.000015 33 H 0.000007 0.000000 0.000002 -0.000043 -0.002779 -0.000474 34 H 0.000965 -0.000155 0.002620 -0.085387 -0.050890 0.000854 35 H -0.000095 0.000024 0.000158 -0.007008 -0.009096 -0.000734 36 H -0.016201 0.002872 -0.000426 0.001883 0.000029 0.000000 37 H 0.557348 -0.030562 0.003936 -0.008246 0.000014 -0.000000 38 H -0.030562 0.497050 -0.004285 0.004727 -0.000003 0.000000 39 H 0.003936 -0.004285 0.499186 -0.033710 -0.000096 0.000000 40 H -0.008246 0.004727 -0.033710 0.598542 0.003335 -0.000008 41 H 0.000014 -0.000003 -0.000096 0.003335 0.512914 -0.006597 42 H -0.000000 0.000000 0.000000 -0.000008 -0.006597 0.485365 43 H -0.000000 0.000000 -0.000000 0.000014 0.003880 -0.020171 44 H 0.000039 -0.000016 -0.000008 -0.000425 0.002549 0.000214 45 H -0.001415 0.000090 0.000014 -0.003481 -0.002352 -0.000212 46 H 0.000123 -0.000037 0.000404 -0.008325 -0.006575 -0.000064 47 H -0.000209 0.000024 -0.000114 0.004123 0.001579 0.000177 48 H -0.000041 0.000002 -0.000011 0.000592 0.003030 -0.000633 43 44 45 46 47 48 1 S 0.000188 -0.023813 -0.091650 0.011817 -0.028978 -0.015826 2 F -0.015685 -0.017694 -0.001562 -0.002038 0.002459 -0.002902 3 F 0.001654 -0.000002 -0.000103 -0.000034 -0.000108 -0.000467 4 O -0.000241 0.010154 -0.004603 0.006150 0.002001 0.000413 5 N -0.001700 -0.081298 0.037087 -0.003690 0.000814 0.001586 6 N -0.000738 0.004956 -0.004777 0.001834 -0.000368 -0.000888 7 N -0.000056 0.002532 0.006600 0.000008 0.000032 0.000216 8 N -0.000102 -0.000574 0.003213 0.017943 -0.010301 0.017344 9 N -0.000000 -0.000000 -0.000002 0.000003 -0.000000 0.000000 10 C -0.000133 -0.021672 -0.008886 -0.000595 0.000261 -0.000077 11 C 0.003442 -0.025296 0.029215 0.000931 -0.000928 -0.005129 12 C -0.006235 0.402102 0.443249 0.000901 -0.016903 -0.021149 13 C 0.019014 -0.045138 -0.174729 -0.116769 0.031327 -0.074844 14 C -0.006522 -0.183370 0.154522 0.075030 -0.077706 -0.132711 15 C 0.003713 0.033869 -0.048869 0.386730 0.506886 0.465279 16 C -0.012561 0.098343 -0.026839 -0.044930 0.039714 -0.011626 17 C 0.000068 0.036666 0.087017 -0.025545 0.047056 0.007059 18 C -0.000874 -0.108877 -0.044239 0.057004 -0.116342 0.019178 19 C 0.000000 0.000067 0.001379 -0.000497 0.000156 -0.000021 20 C -0.000040 -0.008292 0.016548 0.009966 -0.002697 0.000282 21 C -0.000022 -0.005563 0.019189 0.005835 -0.003266 0.001053 22 C -0.000001 -0.001481 0.005482 0.001438 0.000327 -0.000118 23 C 0.000001 0.000369 0.002274 0.001206 -0.000494 -0.000167 24 C 0.000023 0.001169 -0.000498 -0.009884 0.001841 -0.000125 25 C 0.000086 0.002827 -0.034055 0.006152 -0.005227 -0.002178 26 C 0.000846 0.066146 -0.140370 -0.060097 0.041168 0.035390 27 C 0.087864 -0.012082 0.001561 0.033445 0.000583 0.004908 28 C 0.104426 -0.019173 0.024539 0.004635 0.009603 -0.032336 29 C -0.212677 0.033788 -0.015183 0.004128 -0.001247 0.002645 30 C 0.806835 -0.078935 0.020792 -0.011980 -0.003434 0.046777 31 C -0.491872 0.267792 -0.106854 -0.023634 -0.029924 0.060390 32 H 0.000008 -0.000108 -0.000643 -0.000073 0.000022 0.000012 33 H 0.000477 -0.019864 0.003937 0.000274 -0.000344 -0.001301 34 H -0.001100 0.003879 -0.000541 0.025311 -0.014619 -0.007903 35 H -0.001491 -0.036854 0.031900 0.017615 -0.044843 -0.006058 36 H -0.000001 0.000604 0.001447 0.000210 0.000011 0.000398 37 H -0.000000 0.000039 -0.001415 0.000123 -0.000209 -0.000041 38 H 0.000000 -0.000016 0.000090 -0.000037 0.000024 0.000002 39 H -0.000000 -0.000008 0.000014 0.000404 -0.000114 -0.000011 40 H 0.000014 -0.000425 -0.003481 -0.008325 0.004123 0.000592 41 H 0.003880 0.002549 -0.002352 -0.006575 0.001579 0.003030 42 H -0.020171 0.000214 -0.000212 -0.000064 0.000177 -0.000633 43 H 0.493053 -0.001568 0.000520 -0.000121 0.000268 -0.000358 44 H -0.001568 0.560385 -0.071251 -0.002254 0.003948 0.000755 45 H 0.000520 -0.071251 0.583624 0.002318 -0.004714 0.000379 46 H -0.000121 -0.002254 0.002318 0.500508 -0.034385 -0.027772 47 H 0.000268 0.003948 -0.004714 -0.034385 0.554774 -0.023618 48 H -0.000358 0.000755 0.000379 -0.027772 -0.023618 0.541189 Mulliken charges: 1 1 S -0.335951 2 F -0.120701 3 F -0.183040 4 O -0.043279 5 N 0.218297 6 N -0.062257 7 N -0.206768 8 N 0.430452 9 N -0.248907 10 C -0.034894 11 C -0.149542 12 C -1.229327 13 C 0.375950 14 C -0.070106 15 C -0.801473 16 C 0.310959 17 C 0.037122 18 C -0.564344 19 C -1.829630 20 C 0.929842 21 C -0.395777 22 C -0.683235 23 C 2.217559 24 C -0.760609 25 C -0.031898 26 C 0.958864 27 C -0.080005 28 C -0.544252 29 C 0.129651 30 C -0.258365 31 C -0.937597 32 H 0.204687 33 H 0.231717 34 H 0.388493 35 H 0.265347 36 H 0.337385 37 H 0.135064 38 H 0.232116 39 H 0.243268 40 H 0.118219 41 H 0.232173 42 H 0.245135 43 H 0.247889 44 H 0.232456 45 H 0.310934 46 H 0.207380 47 H 0.171616 48 H 0.159381 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.335951 2 F -0.120701 3 F -0.183040 4 O 0.345214 5 N 0.218297 6 N -0.062257 7 N -0.206768 8 N 0.430452 9 N -0.248907 10 C 0.169793 11 C 0.082175 12 C -0.685937 13 C 0.375950 14 C 0.195241 15 C -0.263096 16 C 0.310959 17 C 0.374508 18 C -0.564344 19 C -1.829630 20 C 0.929842 21 C -0.260713 22 C -0.451119 23 C 2.217559 24 C -0.517341 25 C 0.086321 26 C 0.958864 27 C 0.152169 28 C -0.544252 29 C 0.374786 30 C -0.010476 31 C -0.937597 APT charges: 1 1 S -0.155786 2 F -0.712519 3 F -0.742939 4 O -0.951363 5 N -0.354869 6 N -0.333436 7 N -0.662698 8 N -0.764385 9 N -0.695396 10 C 0.307547 11 C 0.406635 12 C 0.316197 13 C 0.675150 14 C 0.018998 15 C -0.001364 16 C 0.478836 17 C -0.048029 18 C 0.111470 19 C 0.607654 20 C 0.410029 21 C -0.239077 22 C 0.084534 23 C -0.188483 24 C 0.103275 25 C -0.254410 26 C -0.040246 27 C -0.157514 28 C 0.752399 29 C -0.109657 30 C -0.067792 31 C 0.611984 32 H 0.084713 33 H 0.118530 34 H 0.555201 35 H 0.019726 36 H 0.131786 37 H 0.068960 38 H 0.072755 39 H 0.072105 40 H 0.097818 41 H 0.149818 42 H 0.098545 43 H 0.093261 44 H 0.026421 45 H 0.013805 46 H 0.013792 47 H -0.007732 48 H -0.014250 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S -0.155786 2 F -0.712519 3 F -0.742939 4 O -0.396161 5 N -0.354869 6 N -0.333436 7 N -0.662698 8 N -0.764385 9 N -0.695396 10 C 0.392260 11 C 0.525165 12 C 0.356422 13 C 0.675150 14 C 0.038724 15 C -0.009555 16 C 0.478836 17 C 0.083757 18 C 0.111470 19 C 0.607654 20 C 0.410029 21 C -0.170117 22 C 0.157289 23 C -0.188483 24 C 0.175380 25 C -0.156593 26 C -0.040246 27 C -0.007696 28 C 0.752399 29 C -0.011112 30 C 0.025469 31 C 0.611984 Electronic spatial extent (au): = 100277.1059 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -12.2337 Y= 0.9651 Z= -3.1193 Tot= 12.6620 Quadrupole moment (field-independent basis, Debye-Ang): XX= -206.7941 YY= -200.0153 ZZ= -237.9668 XY= -98.5462 XZ= -90.4321 YZ= -2.1466 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.1313 YY= 14.9101 ZZ= -23.0414 XY= -98.5462 XZ= -90.4321 YZ= -2.1466 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -314.0700 YYY= -5269.8178 ZZZ= -3999.3547 XYY= -1021.0817 XXY= -1719.0967 XXZ= -1236.8403 XZZ= -1016.0692 YZZ= -1539.4243 YYZ= -1193.0657 XYZ= -549.0254 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4166.1640 YYYY= -97532.2647 ZZZZ= -60539.8546 XXXY= -2253.3002 XXXZ= -2862.6135 YYYX= -11981.5395 YYYZ= -27573.2689 ZZZX= -12626.4190 ZZZY= -23866.1019 XXYY= -16577.0783 XXZZ= -11143.3659 YYZZ= -21746.5657 XXYZ= -8498.3191 YYXZ= -4871.1829 ZZXY= -5323.4403 N-N= 3.100746247249D+03 E-N=-1.040923664007D+04 KE= 1.789677599436D+03 Exact polarizability: 466.807 -71.133 337.680 47.711 -92.568 488.157 Approx polarizability: 564.568 -98.262 380.612 37.387 -93.617 539.846 D2PCM: C-PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -5.2403 -0.0002 0.0013 0.0019 2.5657 4.2817 Low frequencies --- 13.6909 21.7103 25.3047 Diagonal vibrational polarizability: 102.1634419 94.6669847 122.8221862 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 13.2729 21.7001 25.2322 Red. masses -- 8.8672 3.9804 6.4337 Frc consts -- 0.0009 0.0011 0.0024 IR Inten -- 0.3508 0.0832 0.3909 Atom AN X Y Z X Y Z X Y Z 1 16 -0.06 -0.10 -0.07 -0.00 0.01 -0.00 -0.02 0.05 0.03 2 9 0.00 0.07 0.05 -0.01 -0.02 -0.03 -0.01 -0.01 -0.10 3 9 -0.07 0.05 -0.05 0.03 0.03 0.02 0.04 -0.14 0.05 4 8 -0.04 -0.07 -0.06 -0.01 0.00 0.00 -0.03 0.07 0.05 5 7 0.07 -0.12 0.06 -0.03 -0.02 0.03 -0.04 0.03 0.04 6 7 0.03 -0.19 0.09 -0.06 -0.01 0.07 -0.17 0.09 0.21 7 7 0.17 -0.20 0.13 0.01 -0.03 0.07 0.10 -0.09 0.10 8 7 -0.03 -0.01 -0.04 -0.01 -0.01 -0.02 -0.02 0.04 0.00 9 7 0.09 0.28 0.05 0.02 0.02 -0.03 0.09 -0.02 -0.14 10 6 0.10 -0.24 0.12 -0.04 -0.02 0.09 -0.09 0.01 0.23 11 6 0.15 -0.13 0.09 0.02 -0.03 0.02 0.12 -0.07 -0.02 12 6 0.02 -0.06 0.02 -0.03 -0.01 -0.01 -0.07 0.08 -0.04 13 6 -0.02 -0.03 -0.02 -0.01 -0.01 -0.01 -0.04 0.05 0.01 14 6 -0.04 -0.01 -0.04 -0.01 -0.02 -0.02 -0.04 0.05 0.01 15 6 -0.07 0.02 -0.07 0.00 -0.02 -0.02 -0.04 0.04 0.02 16 6 -0.04 -0.04 -0.05 -0.01 -0.01 -0.02 -0.03 0.05 0.01 17 6 -0.05 -0.09 -0.06 0.01 0.02 0.00 -0.00 0.04 0.02 18 6 -0.04 -0.04 -0.05 0.00 0.01 -0.01 -0.01 0.04 0.00 19 6 0.06 0.22 0.03 0.02 0.02 -0.03 0.07 -0.01 -0.11 20 6 -0.02 0.01 -0.03 0.01 0.01 -0.02 0.01 0.02 -0.02 21 6 -0.03 0.01 -0.03 0.11 0.22 0.02 -0.00 -0.08 -0.03 22 6 -0.01 0.07 -0.02 0.12 0.22 0.02 0.01 -0.09 -0.06 23 6 0.03 0.14 0.01 0.01 0.01 -0.02 0.05 0.00 -0.08 24 6 0.05 0.15 0.01 -0.09 -0.19 -0.07 0.06 0.10 -0.07 25 6 0.02 0.08 -0.01 -0.09 -0.19 -0.06 0.04 0.11 -0.04 26 6 -0.03 0.02 -0.01 -0.00 -0.00 -0.01 -0.01 -0.01 -0.01 27 6 -0.05 0.01 -0.04 0.01 0.01 0.01 0.00 -0.04 0.03 28 6 -0.05 0.06 -0.02 0.02 0.01 0.01 0.03 -0.10 0.01 29 6 -0.04 0.11 0.01 0.02 0.01 -0.00 0.04 -0.13 -0.04 30 6 -0.02 0.11 0.04 0.01 -0.01 -0.01 0.03 -0.10 -0.08 31 6 -0.01 0.07 0.03 -0.00 -0.01 -0.01 0.00 -0.04 -0.06 32 1 0.09 -0.30 0.15 -0.06 -0.02 0.13 -0.15 0.03 0.36 33 1 0.19 -0.07 0.08 0.05 -0.04 -0.01 0.24 -0.13 -0.15 34 1 -0.03 -0.06 -0.05 -0.02 -0.01 -0.00 -0.06 0.07 0.05 35 1 -0.03 0.02 -0.02 -0.01 -0.02 -0.02 -0.04 0.04 0.01 36 1 -0.06 -0.12 -0.07 0.02 0.03 0.01 0.01 0.04 0.03 37 1 -0.06 -0.05 -0.05 0.20 0.39 0.05 -0.03 -0.16 -0.02 38 1 -0.02 0.06 -0.02 0.20 0.38 0.05 0.00 -0.18 -0.07 39 1 0.08 0.20 0.03 -0.17 -0.35 -0.10 0.08 0.18 -0.08 40 1 0.03 0.09 -0.01 -0.17 -0.34 -0.09 0.05 0.19 -0.03 41 1 -0.06 -0.03 -0.06 0.01 0.01 0.01 -0.01 -0.02 0.07 42 1 -0.04 0.14 0.02 0.03 0.01 0.00 0.06 -0.18 -0.05 43 1 -0.00 0.15 0.07 0.01 -0.01 -0.02 0.03 -0.12 -0.12 44 1 0.06 -0.01 0.03 -0.02 -0.00 -0.03 -0.03 0.09 -0.12 45 1 -0.01 -0.08 0.01 -0.06 -0.01 -0.01 -0.16 0.11 -0.04 46 1 -0.08 -0.01 -0.08 0.00 -0.01 -0.01 -0.03 0.05 0.01 47 1 -0.08 0.03 -0.08 0.00 -0.02 -0.02 -0.03 0.03 0.04 48 1 -0.06 0.04 -0.06 0.01 -0.02 -0.02 -0.06 0.03 0.02 4 5 6 A A A Frequencies -- 32.8739 34.0330 47.3460 Red. masses -- 7.4630 10.7497 7.5055 Frc consts -- 0.0048 0.0073 0.0099 IR Inten -- 2.3995 0.8874 1.0704 Atom AN X Y Z X Y Z X Y Z 1 16 0.09 0.05 -0.02 -0.02 0.08 0.08 0.07 0.23 0.03 2 9 -0.09 -0.09 0.00 -0.14 -0.22 -0.10 0.02 -0.03 0.00 3 9 -0.09 0.15 -0.13 0.23 0.34 0.18 0.01 -0.00 -0.04 4 8 0.07 0.05 -0.08 -0.07 -0.06 0.01 0.00 -0.10 -0.06 5 7 0.01 -0.02 0.00 -0.00 -0.06 -0.07 -0.04 -0.09 0.05 6 7 -0.09 0.04 0.13 0.01 -0.08 -0.08 0.02 -0.17 -0.03 7 7 0.10 -0.10 0.03 0.07 -0.17 -0.17 -0.15 0.09 0.22 8 7 0.08 -0.00 -0.01 -0.05 -0.00 0.03 -0.04 -0.10 -0.05 9 7 -0.16 -0.14 0.13 0.05 -0.01 -0.07 0.04 0.05 -0.05 10 6 -0.03 -0.01 0.14 0.05 -0.14 -0.14 -0.06 -0.06 0.07 11 6 0.12 -0.10 -0.06 0.03 -0.11 -0.12 -0.14 0.07 0.20 12 6 -0.01 -0.00 -0.05 -0.03 -0.01 -0.03 -0.01 -0.12 0.00 13 6 0.03 0.00 -0.05 -0.06 -0.04 -0.00 0.01 -0.09 -0.04 14 6 0.07 -0.06 -0.03 -0.07 -0.01 0.03 0.00 -0.10 -0.06 15 6 0.14 -0.09 0.00 -0.11 -0.02 0.05 0.05 -0.12 -0.02 16 6 0.08 -0.01 -0.02 -0.05 0.01 0.04 -0.01 -0.04 -0.04 17 6 0.08 0.08 -0.00 -0.01 0.08 0.07 0.05 0.24 0.05 18 6 0.08 0.05 0.01 -0.03 0.03 0.04 -0.00 0.05 -0.01 19 6 -0.10 -0.09 0.11 0.03 -0.00 -0.05 0.02 0.03 -0.04 20 6 0.05 0.04 0.03 -0.01 0.02 0.02 -0.01 0.02 -0.01 21 6 -0.00 0.02 0.02 -0.01 -0.04 0.02 -0.03 -0.04 -0.02 22 6 -0.05 -0.01 0.04 0.01 -0.04 -0.00 -0.02 -0.04 -0.03 23 6 -0.04 -0.03 0.08 0.02 0.00 -0.02 0.00 0.02 -0.03 24 6 0.02 -0.00 0.10 0.01 0.06 -0.02 0.01 0.06 -0.02 25 6 0.06 0.03 0.07 -0.00 0.06 0.01 0.00 0.06 -0.02 26 6 -0.03 0.01 -0.06 -0.04 -0.04 0.00 0.01 -0.05 -0.03 27 6 -0.03 0.08 -0.09 0.06 0.10 0.07 0.01 -0.04 -0.04 28 6 -0.09 0.09 -0.09 0.13 0.18 0.10 0.01 -0.01 -0.03 29 6 -0.15 0.04 -0.06 0.10 0.11 0.06 0.02 0.02 -0.01 30 6 -0.15 -0.02 -0.03 -0.00 -0.04 -0.02 0.02 0.01 0.00 31 6 -0.09 -0.03 -0.03 -0.06 -0.11 -0.04 0.02 -0.02 -0.01 32 1 -0.09 0.02 0.24 0.07 -0.17 -0.17 -0.04 -0.10 0.05 33 1 0.22 -0.16 -0.16 0.04 -0.11 -0.12 -0.20 0.17 0.29 34 1 0.11 0.05 -0.07 -0.08 -0.04 0.01 0.00 -0.12 -0.07 35 1 0.04 -0.11 -0.06 -0.07 -0.00 0.04 0.00 -0.11 -0.10 36 1 0.08 0.12 0.01 0.01 0.12 0.09 0.09 0.40 0.09 37 1 -0.01 0.03 -0.01 -0.02 -0.08 0.03 -0.05 -0.09 -0.02 38 1 -0.10 -0.03 0.03 0.01 -0.09 -0.01 -0.03 -0.08 -0.04 39 1 0.03 -0.01 0.13 0.02 0.09 -0.03 0.03 0.11 -0.03 40 1 0.11 0.05 0.08 -0.01 0.10 0.01 0.01 0.10 -0.01 41 1 0.01 0.11 -0.11 0.08 0.17 0.11 0.00 -0.06 -0.05 42 1 -0.19 0.05 -0.06 0.15 0.17 0.08 0.02 0.05 0.00 43 1 -0.19 -0.06 -0.01 -0.02 -0.10 -0.05 0.03 0.03 0.02 44 1 0.00 0.00 -0.08 -0.01 0.00 -0.05 -0.02 -0.13 0.02 45 1 -0.04 -0.00 -0.06 -0.04 0.02 -0.02 -0.02 -0.16 -0.01 46 1 0.17 -0.04 0.03 -0.12 -0.04 0.05 0.04 -0.12 0.03 47 1 0.16 -0.12 0.00 -0.12 -0.00 0.06 0.04 -0.12 -0.05 48 1 0.14 -0.12 -0.01 -0.11 -0.03 0.04 0.10 -0.15 -0.03 7 8 9 A A A Frequencies -- 59.2642 66.7558 77.9532 Red. masses -- 8.6303 5.7933 5.9638 Frc consts -- 0.0179 0.0152 0.0214 IR Inten -- 2.5550 0.4005 0.6064 Atom AN X Y Z X Y Z X Y Z 1 16 0.06 0.16 0.04 -0.01 -0.02 -0.00 0.06 0.01 0.09 2 9 0.03 0.03 0.06 0.09 0.11 0.07 -0.01 0.07 -0.11 3 9 -0.03 0.02 -0.02 -0.01 -0.04 -0.00 0.03 -0.04 0.02 4 8 0.03 0.00 0.02 -0.02 -0.07 -0.01 -0.09 -0.01 -0.06 5 7 0.01 0.02 -0.02 -0.06 -0.05 -0.03 -0.05 -0.00 -0.04 6 7 -0.05 0.18 0.08 -0.11 0.09 0.05 -0.06 -0.04 -0.02 7 7 0.03 -0.05 -0.15 -0.06 -0.09 -0.14 -0.03 0.01 0.05 8 7 -0.04 -0.16 -0.04 -0.01 -0.01 0.00 0.04 -0.04 -0.05 9 7 0.14 0.33 0.10 -0.03 -0.13 -0.07 -0.09 0.01 0.24 10 6 -0.04 0.13 0.00 -0.11 0.06 -0.01 -0.05 -0.03 0.03 11 6 0.06 -0.11 -0.16 -0.03 -0.15 -0.15 -0.03 0.03 0.00 12 6 0.02 -0.01 0.02 -0.04 -0.09 0.00 -0.06 0.02 -0.07 13 6 0.02 -0.01 0.02 -0.02 -0.08 -0.01 -0.07 0.01 -0.05 14 6 0.03 -0.01 0.00 -0.02 -0.09 -0.03 -0.09 0.05 0.01 15 6 0.04 -0.01 -0.00 0.02 -0.11 -0.01 -0.24 0.11 -0.05 16 6 0.01 -0.02 -0.00 -0.03 -0.06 -0.02 0.01 -0.01 0.01 17 6 -0.00 0.03 0.00 0.01 0.06 0.03 0.11 -0.04 0.03 18 6 -0.05 -0.13 -0.04 0.01 0.05 0.02 0.10 -0.06 -0.04 19 6 0.05 0.13 0.05 -0.00 -0.04 -0.03 -0.02 -0.02 0.13 20 6 -0.09 -0.20 -0.04 0.03 0.08 0.03 0.10 -0.06 -0.04 21 6 -0.09 -0.19 -0.04 0.03 0.07 0.03 0.06 -0.04 -0.04 22 6 -0.06 -0.12 -0.02 0.03 0.05 0.01 0.02 -0.02 0.00 23 6 -0.03 -0.07 -0.00 0.02 0.04 -0.00 0.04 -0.04 0.05 24 6 -0.06 -0.14 -0.01 0.03 0.08 0.01 0.09 -0.06 0.06 25 6 -0.09 -0.21 -0.04 0.03 0.10 0.02 0.12 -0.07 0.02 26 6 0.01 0.00 0.02 -0.00 -0.05 0.00 -0.05 -0.00 -0.06 27 6 -0.00 -0.00 -0.00 -0.03 -0.09 -0.01 -0.05 -0.04 -0.03 28 6 -0.01 0.02 0.00 0.02 0.01 0.02 0.03 -0.00 -0.01 29 6 -0.01 0.04 0.03 0.10 0.17 0.08 0.09 0.07 -0.03 30 6 0.00 0.04 0.05 0.12 0.20 0.09 0.08 0.10 -0.06 31 6 0.01 0.02 0.04 0.06 0.08 0.05 0.00 0.05 -0.07 32 1 -0.08 0.23 0.05 -0.14 0.14 0.03 -0.06 -0.05 0.05 33 1 0.11 -0.24 -0.27 0.01 -0.26 -0.23 -0.01 0.06 0.00 34 1 0.01 -0.06 -0.02 -0.02 -0.07 -0.01 -0.08 -0.02 -0.06 35 1 0.03 -0.02 -0.00 -0.02 -0.11 -0.06 -0.08 0.11 0.12 36 1 0.00 0.10 0.02 0.02 0.10 0.04 0.16 -0.04 0.05 37 1 -0.10 -0.21 -0.05 0.03 0.06 0.03 0.05 -0.02 -0.07 38 1 -0.05 -0.08 -0.02 0.03 0.02 0.01 -0.02 -0.01 -0.00 39 1 -0.05 -0.12 -0.00 0.03 0.09 -0.00 0.10 -0.06 0.10 40 1 -0.09 -0.24 -0.04 0.03 0.12 0.02 0.16 -0.08 0.02 41 1 -0.00 -0.02 -0.02 -0.08 -0.19 -0.05 -0.09 -0.08 -0.02 42 1 -0.02 0.06 0.03 0.15 0.26 0.11 0.15 0.11 -0.01 43 1 0.00 0.06 0.07 0.19 0.31 0.13 0.13 0.15 -0.07 44 1 -0.00 -0.03 0.05 -0.07 -0.12 0.04 -0.04 0.04 -0.10 45 1 0.07 -0.01 0.02 0.02 -0.10 0.00 -0.10 0.04 -0.07 46 1 0.05 -0.01 0.00 0.02 -0.10 0.04 -0.25 0.06 -0.19 47 1 0.05 -0.02 -0.01 0.02 -0.11 -0.03 -0.25 0.13 0.02 48 1 0.05 -0.01 -0.00 0.07 -0.13 -0.01 -0.35 0.17 -0.03 10 11 12 A A A Frequencies -- 88.2978 107.6426 142.5698 Red. masses -- 5.2272 5.8480 6.0451 Frc consts -- 0.0240 0.0399 0.0724 IR Inten -- 0.0361 0.2178 5.2547 Atom AN X Y Z X Y Z X Y Z 1 16 -0.03 -0.02 0.01 -0.03 -0.05 0.02 0.06 0.00 -0.05 2 9 0.01 -0.09 0.03 -0.01 -0.01 -0.10 0.05 0.09 -0.01 3 9 0.01 0.07 -0.06 -0.01 -0.00 -0.09 0.03 0.04 -0.02 4 8 -0.00 -0.18 -0.08 0.01 0.03 -0.05 0.01 0.01 -0.03 5 7 0.14 -0.06 -0.05 0.01 0.01 -0.09 -0.06 0.01 0.04 6 7 0.08 0.11 0.06 -0.03 -0.05 -0.06 -0.04 -0.00 0.02 7 7 -0.03 0.15 0.08 0.03 0.06 0.09 -0.03 -0.05 -0.04 8 7 -0.02 0.03 0.02 0.03 0.11 0.12 0.04 -0.10 0.01 9 7 0.00 -0.02 -0.04 0.17 0.07 -0.08 0.24 -0.08 -0.23 10 6 -0.02 0.23 0.13 -0.02 -0.02 0.05 -0.02 -0.04 -0.03 11 6 0.07 -0.03 -0.03 0.04 0.08 0.00 -0.05 -0.02 0.01 12 6 0.15 -0.09 -0.01 -0.02 0.05 -0.14 -0.03 -0.02 0.02 13 6 0.05 -0.08 -0.03 -0.01 -0.00 -0.06 0.01 0.01 -0.02 14 6 -0.03 0.04 0.02 0.02 -0.02 0.05 0.01 0.01 -0.02 15 6 -0.22 0.07 -0.00 0.05 -0.11 0.17 -0.12 0.13 -0.17 16 6 -0.02 0.02 0.02 0.03 0.07 0.09 0.06 -0.09 -0.03 17 6 -0.03 -0.02 0.00 -0.05 -0.04 0.04 0.01 0.04 -0.01 18 6 -0.02 0.01 0.01 -0.02 0.04 0.10 0.00 -0.03 0.03 19 6 -0.00 0.00 -0.02 0.04 -0.02 0.00 0.03 -0.02 0.05 20 6 -0.01 0.02 0.01 -0.05 -0.01 0.09 -0.04 -0.01 0.10 21 6 -0.01 0.02 0.01 -0.04 -0.05 0.09 -0.06 0.01 0.11 22 6 -0.00 0.02 0.01 -0.03 -0.08 0.07 -0.07 0.02 0.14 23 6 -0.00 0.02 -0.00 -0.04 -0.08 0.04 -0.06 0.01 0.17 24 6 -0.01 0.03 -0.00 -0.08 -0.08 0.04 -0.05 -0.00 0.17 25 6 -0.01 0.03 0.01 -0.08 -0.05 0.07 -0.03 -0.02 0.14 26 6 0.02 -0.07 -0.03 -0.03 -0.05 -0.09 0.02 0.04 -0.01 27 6 0.02 -0.03 -0.05 -0.04 -0.06 -0.10 0.02 0.05 -0.02 28 6 0.01 0.01 -0.04 0.01 0.02 -0.07 0.01 0.01 -0.03 29 6 -0.02 0.01 -0.01 0.08 0.15 -0.03 -0.03 -0.06 -0.06 30 6 -0.02 -0.04 0.01 0.08 0.14 -0.04 -0.02 -0.05 -0.05 31 6 0.01 -0.07 0.00 0.01 0.02 -0.08 0.02 0.03 -0.03 32 1 -0.09 0.38 0.22 -0.04 -0.06 0.10 -0.01 -0.06 -0.05 33 1 0.09 -0.14 -0.10 0.07 0.13 -0.00 -0.06 -0.02 0.01 34 1 -0.01 -0.15 -0.06 0.06 0.10 -0.00 0.03 -0.00 -0.04 35 1 0.03 0.13 0.08 -0.00 -0.06 -0.00 0.02 0.06 0.11 36 1 -0.03 -0.05 -0.00 -0.09 -0.11 0.00 -0.01 0.10 -0.01 37 1 -0.01 0.02 0.02 -0.03 -0.04 0.12 -0.07 0.01 0.09 38 1 0.00 0.01 0.01 -0.01 -0.09 0.07 -0.10 0.04 0.14 39 1 -0.01 0.03 -0.01 -0.09 -0.09 0.01 -0.05 -0.01 0.19 40 1 -0.02 0.03 0.01 -0.10 -0.04 0.06 -0.01 -0.03 0.15 41 1 0.04 -0.03 -0.07 -0.07 -0.12 -0.12 0.04 0.07 -0.01 42 1 -0.03 0.04 -0.00 0.13 0.24 -0.00 -0.06 -0.12 -0.08 43 1 -0.04 -0.04 0.04 0.12 0.21 -0.01 -0.04 -0.08 -0.06 44 1 0.13 -0.09 0.07 0.02 0.06 -0.22 -0.05 -0.04 0.03 45 1 0.22 -0.11 -0.01 -0.10 0.11 -0.13 -0.03 -0.05 0.01 46 1 -0.29 -0.04 -0.06 0.06 -0.08 0.25 -0.09 0.11 -0.40 47 1 -0.28 0.17 0.03 0.06 -0.10 0.20 -0.09 0.10 -0.10 48 1 -0.24 0.09 0.00 0.08 -0.21 0.14 -0.30 0.28 -0.12 13 14 15 A A A Frequencies -- 148.7494 156.9304 169.4790 Red. masses -- 8.4403 7.8069 7.2236 Frc consts -- 0.1100 0.1133 0.1222 IR Inten -- 9.4597 2.3575 2.1072 Atom AN X Y Z X Y Z X Y Z 1 16 -0.03 -0.05 0.02 -0.02 0.07 0.08 0.01 -0.03 -0.02 2 9 0.17 0.33 0.05 0.05 0.20 -0.04 -0.20 0.09 -0.18 3 9 0.13 0.19 0.05 0.06 0.10 0.04 -0.00 -0.14 0.21 4 8 -0.02 -0.07 -0.08 -0.03 0.01 -0.03 -0.06 -0.05 -0.14 5 7 -0.03 -0.06 0.02 0.06 -0.01 -0.08 0.13 -0.09 0.01 6 7 -0.03 -0.02 0.02 0.03 -0.00 -0.04 0.15 0.03 0.03 7 7 -0.07 -0.04 -0.02 0.04 0.07 0.04 -0.01 0.06 0.00 8 7 0.03 0.16 0.05 -0.10 -0.19 -0.03 0.02 -0.01 -0.03 9 7 0.00 0.13 0.10 -0.06 -0.21 -0.05 0.07 0.03 -0.04 10 6 -0.05 -0.01 -0.00 0.02 0.04 0.03 0.06 0.12 0.02 11 6 -0.06 -0.07 -0.01 0.07 0.04 -0.03 0.04 -0.07 0.00 12 6 -0.01 -0.08 0.03 0.02 0.03 -0.06 0.10 -0.07 0.11 13 6 -0.01 -0.03 -0.03 -0.03 0.01 -0.02 -0.06 0.02 -0.00 14 6 -0.02 -0.02 -0.01 -0.01 -0.03 0.02 -0.02 -0.04 -0.03 15 6 -0.02 -0.09 0.10 0.11 -0.11 0.12 0.15 -0.05 -0.04 16 6 -0.01 0.06 0.03 -0.05 -0.02 0.03 -0.01 -0.05 -0.03 17 6 0.03 0.04 0.04 -0.09 -0.17 -0.01 0.05 0.06 0.01 18 6 0.05 0.13 0.04 -0.11 -0.24 -0.04 0.04 0.05 -0.01 19 6 -0.01 -0.04 -0.01 0.04 0.06 0.03 -0.01 -0.02 0.02 20 6 0.04 0.07 0.01 -0.07 -0.15 -0.02 0.02 0.04 0.01 21 6 0.03 -0.01 -0.00 -0.01 -0.03 0.01 -0.01 0.02 0.00 22 6 -0.01 -0.11 -0.04 0.07 0.15 0.05 -0.04 -0.03 0.01 23 6 -0.02 -0.12 -0.05 0.10 0.19 0.07 -0.05 -0.05 0.03 24 6 -0.02 -0.09 -0.05 0.07 0.14 0.05 -0.02 -0.04 0.04 25 6 0.01 0.01 -0.02 -0.01 -0.04 0.01 0.02 0.00 0.03 26 6 -0.01 0.01 -0.03 -0.06 -0.01 -0.04 -0.14 0.11 0.02 27 6 0.00 0.02 -0.02 -0.05 -0.02 -0.03 -0.12 0.08 0.08 28 6 0.00 -0.01 -0.03 -0.01 -0.01 -0.02 -0.03 0.00 0.08 29 6 -0.10 -0.21 -0.11 -0.03 -0.07 -0.07 0.03 0.01 -0.00 30 6 -0.08 -0.16 -0.10 -0.03 -0.05 -0.08 -0.01 0.05 -0.07 31 6 0.02 0.04 -0.03 -0.02 0.03 -0.05 -0.12 0.09 -0.06 32 1 -0.05 0.02 -0.00 -0.01 0.05 0.08 0.04 0.23 0.03 33 1 -0.06 -0.10 -0.01 0.10 0.05 -0.05 0.02 -0.15 -0.01 34 1 0.01 -0.01 -0.04 -0.03 -0.04 -0.06 -0.01 -0.05 -0.13 35 1 -0.02 -0.03 -0.06 -0.04 -0.08 -0.04 -0.06 -0.11 -0.06 36 1 0.04 -0.01 0.03 -0.08 -0.16 -0.00 0.06 0.10 0.02 37 1 0.05 0.01 0.01 -0.04 -0.07 -0.01 -0.00 0.03 -0.01 38 1 -0.01 -0.14 -0.04 0.09 0.22 0.06 -0.07 -0.04 0.01 39 1 -0.04 -0.12 -0.07 0.10 0.19 0.07 -0.02 -0.06 0.05 40 1 0.01 0.04 -0.02 -0.03 -0.10 0.01 0.04 0.01 0.03 41 1 0.03 0.07 0.00 -0.05 -0.00 -0.01 -0.16 0.08 0.14 42 1 -0.15 -0.31 -0.14 -0.03 -0.09 -0.07 0.09 -0.03 -0.00 43 1 -0.10 -0.22 -0.13 -0.03 -0.05 -0.09 0.03 0.04 -0.14 44 1 -0.03 -0.10 0.09 0.05 0.06 -0.06 0.08 -0.02 0.28 45 1 0.05 -0.14 0.01 0.02 0.06 -0.05 0.24 -0.15 0.10 46 1 -0.08 -0.14 0.25 0.11 -0.07 0.27 0.20 0.03 0.02 47 1 -0.08 -0.01 0.06 0.10 -0.11 0.07 0.19 -0.14 -0.09 48 1 0.11 -0.19 0.07 0.22 -0.20 0.09 0.18 -0.06 -0.04 16 17 18 A A A Frequencies -- 184.9500 204.1661 217.7775 Red. masses -- 4.9290 2.7978 1.5343 Frc consts -- 0.0993 0.0687 0.0429 IR Inten -- 1.3674 6.3975 0.5333 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 0.04 0.03 -0.04 -0.01 -0.01 -0.03 -0.02 0.00 2 9 -0.03 -0.04 -0.12 0.00 0.02 -0.05 0.00 0.00 -0.01 3 9 -0.03 -0.06 -0.11 0.00 0.01 -0.04 -0.01 -0.01 -0.03 4 8 0.05 -0.02 -0.09 0.01 0.01 -0.01 -0.01 0.01 0.02 5 7 -0.06 -0.00 0.19 0.01 -0.00 0.02 0.01 0.01 -0.02 6 7 0.01 0.03 0.11 0.02 0.01 0.01 -0.00 0.01 -0.02 7 7 -0.07 -0.10 -0.08 -0.00 -0.00 -0.01 0.02 0.02 0.01 8 7 0.00 0.06 0.04 -0.04 -0.05 0.07 -0.04 -0.06 -0.01 9 7 -0.03 -0.04 0.01 -0.06 -0.01 0.13 0.01 0.00 0.04 10 6 0.00 -0.02 -0.06 0.01 0.01 -0.00 0.01 0.00 0.00 11 6 -0.11 -0.09 0.07 -0.00 -0.01 0.01 0.02 0.02 -0.01 12 6 0.02 -0.09 0.14 0.01 -0.01 0.02 -0.01 0.02 -0.02 13 6 0.05 0.02 -0.01 0.00 0.01 -0.00 -0.00 0.00 0.01 14 6 0.03 0.05 0.03 0.01 -0.02 0.01 -0.01 -0.02 -0.02 15 6 -0.03 -0.00 0.12 0.05 0.05 -0.10 -0.00 0.01 -0.06 16 6 0.02 0.09 0.05 -0.01 -0.06 0.01 -0.04 -0.06 -0.02 17 6 -0.05 -0.09 -0.01 -0.06 0.06 0.05 -0.00 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 0.07 -0.02 -0.03 0.03 -0.03 0.01 20 6 -0.03 -0.05 0.00 -0.05 0.00 0.08 -0.00 0.01 0.03 21 6 -0.00 -0.02 0.01 0.03 -0.04 0.09 0.02 -0.01 0.04 22 6 0.03 0.03 0.01 0.11 -0.05 0.02 0.03 -0.03 0.01 23 6 0.04 0.05 0.00 0.09 -0.02 -0.06 0.02 -0.03 0.00 24 6 0.02 0.03 -0.00 0.00 0.02 -0.07 0.00 -0.01 -0.00 25 6 -0.02 -0.02 -0.00 -0.07 0.02 0.01 -0.01 0.01 0.02 26 6 0.06 0.09 -0.02 0.01 0.01 -0.02 0.02 0.02 0.00 27 6 0.07 0.12 -0.03 0.01 0.02 -0.02 0.03 0.04 0.01 28 6 0.04 0.05 -0.06 0.01 0.01 -0.03 0.01 0.02 -0.01 29 6 0.04 0.03 -0.07 0.01 0.00 -0.04 -0.00 -0.00 -0.01 30 6 0.04 0.03 -0.07 0.01 0.01 -0.03 0.00 0.00 -0.01 31 6 0.04 0.03 -0.06 0.01 0.01 -0.03 0.01 0.01 -0.00 32 1 0.06 -0.00 -0.15 0.01 0.02 -0.01 0.00 -0.01 0.02 33 1 -0.18 -0.13 0.11 -0.01 -0.02 0.01 0.04 0.03 -0.02 34 1 0.09 -0.02 -0.08 0.03 0.02 0.00 -0.03 -0.02 0.00 35 1 0.05 0.07 0.01 -0.00 -0.03 0.04 -0.00 -0.01 -0.02 36 1 -0.07 -0.17 -0.04 -0.08 0.13 0.06 0.01 0.12 0.05 37 1 -0.00 -0.04 0.01 0.05 -0.08 0.17 0.03 -0.01 0.06 38 1 0.05 0.04 0.01 0.18 -0.08 0.03 0.04 -0.04 0.02 39 1 0.02 0.04 -0.01 -0.02 0.04 -0.15 -0.01 -0.01 -0.03 40 1 -0.03 -0.03 -0.01 -0.14 0.05 0.00 -0.02 0.02 0.02 41 1 0.09 0.14 -0.03 0.01 0.02 -0.03 0.03 0.05 0.01 42 1 0.01 -0.01 -0.09 0.00 -0.00 -0.04 -0.02 -0.03 -0.02 43 1 0.02 -0.00 -0.07 0.01 0.00 -0.03 -0.01 -0.01 -0.01 44 1 -0.05 -0.13 0.26 0.01 -0.01 0.04 0.00 0.03 -0.04 45 1 0.09 -0.24 0.11 0.02 -0.03 0.01 -0.02 0.05 -0.01 46 1 -0.20 -0.16 0.34 0.29 0.28 -0.45 -0.28 -0.27 0.30 47 1 -0.19 0.20 -0.01 0.27 -0.23 0.13 -0.27 0.31 -0.45 48 1 0.23 -0.09 0.09 -0.38 0.17 -0.06 0.55 0.02 -0.06 19 20 21 A A A Frequencies -- 225.8535 251.3697 273.0474 Red. masses -- 5.4362 6.1220 7.5680 Frc consts -- 0.1634 0.2279 0.3324 IR Inten -- 3.3728 0.2387 0.9845 Atom AN X Y Z X Y Z X Y Z 1 16 -0.10 -0.05 0.18 -0.00 0.04 -0.03 -0.10 0.11 -0.11 2 9 0.06 -0.04 -0.02 0.02 -0.01 0.07 0.01 -0.06 0.05 3 9 -0.02 0.02 -0.15 -0.07 -0.14 -0.01 0.03 0.05 0.02 4 8 -0.09 -0.03 0.06 -0.08 -0.10 -0.05 -0.14 -0.12 -0.02 5 7 0.02 0.01 0.03 0.00 -0.09 -0.19 -0.02 0.04 0.06 6 7 0.04 0.03 0.02 -0.09 -0.10 -0.11 -0.00 0.03 0.04 7 7 0.01 0.01 -0.01 -0.03 0.02 0.06 0.00 -0.02 -0.02 8 7 -0.11 -0.03 -0.08 0.01 0.09 0.02 -0.06 0.20 -0.04 9 7 0.07 0.04 -0.07 0.02 -0.04 0.03 0.15 -0.12 0.12 10 6 0.03 0.02 -0.01 -0.10 -0.03 0.05 0.02 -0.00 -0.02 11 6 0.01 -0.00 0.01 0.03 -0.03 -0.11 -0.02 0.01 0.03 12 6 0.00 0.01 0.03 -0.02 -0.02 -0.08 0.00 0.01 0.02 13 6 -0.03 0.02 0.01 -0.03 -0.01 -0.03 -0.04 0.02 -0.02 14 6 -0.09 0.00 -0.02 -0.03 0.01 -0.03 -0.06 0.09 -0.08 15 6 0.14 0.00 -0.04 0.01 -0.03 0.02 0.15 0.08 -0.07 16 6 -0.16 -0.02 -0.01 0.01 0.07 0.00 -0.08 0.16 -0.06 17 6 0.07 -0.01 0.10 -0.03 -0.03 -0.04 -0.09 0.01 -0.13 18 6 0.03 -0.00 -0.04 -0.01 0.01 -0.00 -0.04 0.06 -0.06 19 6 -0.07 -0.03 0.04 0.05 -0.00 0.03 0.15 -0.07 0.16 20 6 0.08 0.04 -0.06 -0.01 -0.03 0.00 0.01 -0.03 -0.04 21 6 0.01 0.06 -0.07 0.01 -0.04 0.01 0.07 -0.07 -0.01 22 6 -0.09 0.01 -0.01 0.03 -0.01 0.02 0.08 -0.03 0.04 23 6 -0.09 -0.05 0.05 0.05 0.01 0.03 0.13 -0.04 0.13 24 6 0.00 -0.04 0.07 0.02 -0.01 0.02 0.07 -0.06 0.11 25 6 0.09 0.01 0.00 -0.01 -0.04 0.02 0.06 -0.08 0.06 26 6 0.07 0.02 -0.01 0.08 0.14 0.05 -0.02 -0.05 -0.02 27 6 0.09 0.06 -0.02 0.19 0.32 0.13 -0.07 -0.15 -0.04 28 6 0.04 0.03 -0.05 0.07 0.11 0.07 -0.03 -0.06 -0.01 29 6 0.01 0.00 -0.05 -0.03 -0.04 0.02 0.00 0.01 0.02 30 6 0.03 -0.00 -0.03 -0.01 0.00 0.03 -0.01 -0.01 0.02 31 6 0.06 -0.00 -0.02 0.04 0.07 0.05 -0.01 -0.04 0.00 32 1 0.04 0.03 -0.02 -0.17 -0.01 0.16 0.04 -0.02 -0.05 33 1 -0.00 -0.01 0.02 0.09 -0.02 -0.16 -0.04 0.01 0.05 34 1 -0.17 -0.07 0.03 -0.07 -0.04 -0.01 -0.20 -0.07 0.01 35 1 -0.10 -0.04 -0.10 -0.04 -0.02 -0.04 -0.07 0.05 -0.16 36 1 0.16 -0.00 0.15 -0.06 -0.08 -0.06 -0.13 -0.07 -0.17 37 1 0.00 0.11 -0.12 0.01 -0.05 0.02 0.07 -0.09 0.01 38 1 -0.16 0.02 -0.03 0.03 0.01 0.02 0.02 0.01 0.03 39 1 0.02 -0.06 0.13 0.01 -0.00 0.01 0.06 -0.06 0.08 40 1 0.16 0.01 0.01 -0.00 -0.05 0.02 0.13 -0.13 0.07 41 1 0.11 0.08 -0.04 0.23 0.40 0.16 -0.10 -0.20 -0.05 42 1 -0.02 -0.04 -0.06 -0.13 -0.23 -0.04 0.05 0.08 0.05 43 1 0.00 -0.03 -0.02 -0.06 -0.10 -0.01 0.01 0.03 0.03 44 1 0.01 0.04 0.05 -0.02 -0.02 -0.12 -0.01 0.01 0.05 45 1 0.01 -0.00 0.03 -0.00 0.07 -0.05 0.00 -0.04 0.00 46 1 0.37 0.28 -0.17 0.11 0.09 -0.07 0.18 0.16 0.06 47 1 0.35 -0.29 0.06 0.11 -0.14 0.15 0.17 0.00 -0.22 48 1 -0.08 0.03 -0.03 -0.16 -0.06 0.01 0.29 0.08 -0.07 22 23 24 A A A Frequencies -- 281.9036 284.1762 290.5210 Red. masses -- 5.5661 6.9831 4.5816 Frc consts -- 0.2606 0.3323 0.2278 IR Inten -- 0.2479 1.4348 5.0614 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.06 0.07 -0.00 -0.11 -0.00 -0.04 -0.02 -0.11 2 9 -0.00 -0.00 -0.01 0.01 -0.02 0.04 0.00 0.03 -0.05 3 9 0.00 0.03 -0.01 0.01 -0.03 0.03 -0.03 0.02 -0.07 4 8 0.04 0.10 0.07 -0.08 -0.20 -0.15 -0.02 0.14 0.19 5 7 0.05 -0.16 -0.05 -0.09 0.24 0.07 0.07 -0.07 0.03 6 7 0.03 -0.09 -0.03 -0.07 0.13 0.04 0.10 0.00 0.02 7 7 -0.10 -0.00 0.02 0.15 -0.00 -0.03 -0.02 0.02 -0.01 8 7 0.06 0.17 0.06 0.03 0.02 0.00 -0.02 -0.02 -0.06 9 7 -0.07 -0.09 -0.06 -0.07 -0.08 -0.05 0.04 -0.06 0.03 10 6 -0.06 0.02 0.02 0.07 -0.04 -0.03 0.04 0.06 -0.01 11 6 -0.03 -0.13 -0.03 0.05 0.19 0.04 0.00 -0.06 0.02 12 6 -0.01 -0.03 -0.01 0.01 0.03 0.00 -0.02 0.04 0.03 13 6 -0.00 0.02 0.02 0.00 -0.03 -0.03 -0.04 0.02 0.03 14 6 0.01 0.03 0.01 -0.03 -0.04 -0.01 -0.05 -0.04 -0.03 15 6 0.10 0.13 -0.12 -0.03 -0.09 0.04 -0.17 -0.16 0.13 16 6 0.00 0.04 0.03 -0.00 -0.05 -0.01 -0.03 -0.03 -0.05 17 6 0.08 0.09 0.08 0.10 0.21 0.09 0.03 0.16 -0.02 18 6 0.06 0.10 0.04 0.06 0.10 0.03 0.01 0.05 -0.03 19 6 0.03 0.16 0.02 0.03 0.15 0.01 0.05 0.01 0.06 20 6 -0.02 -0.09 -0.03 -0.03 -0.07 -0.02 0.01 -0.02 -0.03 21 6 -0.09 -0.14 -0.06 -0.08 -0.13 -0.04 0.00 -0.05 -0.03 22 6 -0.03 0.03 -0.01 -0.02 0.02 -0.01 0.02 -0.00 -0.00 23 6 0.04 0.18 0.02 0.05 0.16 0.02 0.05 0.02 0.05 24 6 -0.00 0.00 -0.00 -0.01 0.00 -0.01 0.02 -0.03 0.04 25 6 -0.06 -0.15 -0.05 -0.06 -0.14 -0.04 0.01 -0.06 0.00 26 6 -0.00 -0.02 -0.00 0.00 0.01 -0.00 0.01 0.01 0.01 27 6 -0.02 -0.05 -0.02 0.02 0.04 0.01 0.03 0.03 0.01 28 6 -0.01 -0.02 -0.01 0.01 0.02 0.01 0.01 0.02 -0.00 29 6 0.00 0.00 -0.00 -0.00 -0.01 0.00 0.01 0.00 -0.01 30 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.00 -0.01 31 6 0.00 -0.01 -0.01 0.00 0.01 0.01 0.01 -0.00 -0.01 32 1 -0.09 0.11 0.05 0.11 -0.18 -0.07 0.04 0.12 -0.02 33 1 -0.05 -0.19 -0.04 0.08 0.29 0.05 -0.03 -0.10 0.04 34 1 0.05 0.13 0.08 -0.04 -0.13 -0.11 -0.11 0.07 0.13 35 1 0.02 0.04 0.01 -0.05 -0.07 -0.01 -0.04 -0.04 -0.04 36 1 0.09 0.05 0.08 0.14 0.29 0.13 0.03 0.25 -0.00 37 1 -0.14 -0.23 -0.10 -0.13 -0.23 -0.07 -0.01 -0.09 -0.04 38 1 -0.03 0.04 -0.01 -0.02 0.02 -0.01 -0.02 0.01 -0.01 39 1 0.00 -0.01 0.03 -0.01 -0.01 0.01 0.02 -0.03 0.04 40 1 -0.10 -0.23 -0.06 -0.10 -0.21 -0.05 0.04 -0.10 0.00 41 1 -0.03 -0.07 -0.02 0.02 0.04 0.01 0.04 0.05 0.02 42 1 0.02 0.03 0.01 -0.02 -0.04 -0.01 0.01 -0.01 -0.01 43 1 0.01 0.02 0.01 -0.01 -0.02 -0.01 0.01 -0.01 -0.01 44 1 0.04 0.04 -0.01 -0.07 -0.09 0.02 0.05 0.14 0.02 45 1 -0.03 -0.01 -0.01 0.06 0.01 0.00 -0.07 0.04 0.03 46 1 0.04 0.07 -0.05 0.01 -0.04 0.01 -0.13 -0.13 0.08 47 1 0.03 0.15 -0.37 0.01 -0.12 0.14 -0.12 -0.15 0.42 48 1 0.31 0.27 -0.08 -0.12 -0.15 0.02 -0.39 -0.34 0.08 25 26 27 A A A Frequencies -- 315.1215 338.8323 377.0570 Red. masses -- 7.4081 8.6054 4.1411 Frc consts -- 0.4334 0.5821 0.3469 IR Inten -- 5.9250 5.8099 5.1912 Atom AN X Y Z X Y Z X Y Z 1 16 -0.17 -0.00 0.07 0.08 -0.02 0.00 -0.01 -0.06 -0.07 2 9 0.03 -0.06 0.14 0.18 -0.19 0.28 -0.00 -0.07 -0.00 3 9 0.06 -0.09 0.15 0.08 -0.07 0.07 0.03 0.05 -0.02 4 8 0.31 0.24 -0.23 -0.23 0.15 -0.15 -0.02 0.01 -0.05 5 7 -0.02 0.01 -0.02 0.07 -0.08 0.08 -0.02 -0.02 -0.09 6 7 -0.03 -0.01 -0.02 0.12 0.01 0.06 -0.08 -0.06 -0.07 7 7 0.01 -0.00 0.01 -0.05 0.00 -0.03 -0.02 -0.01 0.04 8 7 -0.12 0.01 -0.05 0.04 -0.05 -0.01 -0.03 -0.14 -0.04 9 7 0.07 -0.04 0.03 -0.04 0.02 -0.00 0.01 0.01 0.00 10 6 -0.01 -0.02 0.00 0.04 0.07 -0.01 -0.07 -0.04 0.03 11 6 0.00 0.01 -0.01 -0.02 -0.09 0.05 0.00 -0.00 -0.07 12 6 0.03 -0.05 -0.02 -0.07 0.10 0.00 0.04 -0.04 0.10 13 6 0.09 0.00 -0.07 -0.21 0.15 -0.11 -0.00 0.07 0.03 14 6 0.06 -0.03 -0.04 -0.13 0.02 -0.02 0.00 0.16 0.10 15 6 -0.09 -0.05 -0.02 0.01 -0.02 0.03 0.06 0.15 0.19 16 6 -0.11 0.01 -0.03 0.04 -0.03 -0.00 0.01 0.01 0.02 17 6 -0.02 0.07 0.04 0.03 -0.03 0.00 0.03 0.15 0.03 18 6 -0.04 0.02 -0.03 0.02 -0.03 0.01 -0.02 -0.03 -0.01 19 6 0.03 -0.03 0.07 0.00 0.01 -0.06 -0.01 -0.02 0.00 20 6 0.02 -0.00 -0.06 -0.04 0.00 0.07 0.00 -0.01 -0.02 21 6 0.03 -0.01 -0.05 -0.02 -0.00 0.08 0.01 0.01 -0.02 22 6 0.01 0.00 -0.01 0.01 -0.01 0.03 0.00 0.02 -0.01 23 6 0.03 -0.02 0.05 -0.01 0.01 -0.03 -0.01 -0.02 -0.00 24 6 0.03 -0.02 0.05 -0.03 0.02 -0.03 0.01 -0.00 0.00 25 6 0.05 -0.02 0.00 -0.06 0.03 0.02 0.02 0.01 -0.00 26 6 -0.01 0.02 -0.04 -0.02 0.05 -0.12 0.02 0.06 0.02 27 6 -0.02 0.03 -0.03 -0.01 0.02 -0.06 -0.03 -0.06 -0.01 28 6 -0.01 0.01 -0.01 0.02 0.01 -0.05 -0.03 -0.08 -0.02 29 6 -0.01 0.02 -0.01 0.02 0.02 -0.07 -0.01 -0.06 -0.02 30 6 -0.03 0.02 -0.00 -0.03 0.05 -0.10 0.04 0.05 0.00 31 6 -0.03 0.01 0.00 0.01 0.02 -0.09 0.05 0.07 0.01 32 1 -0.02 -0.04 0.02 0.05 0.15 -0.06 -0.10 -0.06 0.09 33 1 0.02 0.03 -0.02 -0.09 -0.16 0.07 0.05 0.01 -0.10 34 1 0.48 0.18 -0.24 -0.12 0.20 -0.11 0.01 -0.03 -0.07 35 1 0.14 0.05 -0.11 -0.25 -0.11 0.06 -0.00 0.16 0.13 36 1 0.03 0.09 0.08 0.03 -0.01 0.00 0.05 0.28 0.06 37 1 0.02 -0.01 -0.06 -0.02 -0.01 0.11 0.00 0.01 -0.02 38 1 -0.05 0.03 -0.02 0.07 -0.03 0.04 0.00 0.04 -0.01 39 1 0.03 -0.03 0.06 -0.04 0.03 -0.06 0.01 0.00 0.01 40 1 0.10 -0.05 0.01 -0.12 0.06 0.02 0.04 0.03 0.00 41 1 -0.01 0.05 -0.04 -0.01 0.02 -0.05 -0.04 -0.08 -0.01 42 1 -0.03 0.04 -0.01 0.03 0.02 -0.08 -0.02 -0.09 -0.03 43 1 -0.02 0.02 -0.01 -0.00 0.05 -0.13 0.06 0.07 0.00 44 1 -0.03 -0.10 0.07 0.05 0.29 0.06 -0.09 -0.10 0.37 45 1 0.12 -0.13 -0.04 -0.15 0.01 -0.04 0.34 -0.15 0.10 46 1 -0.09 -0.07 -0.15 0.01 0.02 0.18 0.10 0.22 0.29 47 1 -0.07 -0.02 0.14 0.00 -0.04 -0.05 0.10 0.10 0.22 48 1 -0.26 -0.06 -0.03 0.14 -0.09 0.01 0.08 0.05 0.17 28 29 30 A A A Frequencies -- 387.4225 393.7383 403.2813 Red. masses -- 4.2859 2.7777 6.5237 Frc consts -- 0.3790 0.2537 0.6251 IR Inten -- 4.0826 3.9432 11.0637 Atom AN X Y Z X Y Z X Y Z 1 16 -0.02 -0.03 -0.04 0.02 0.01 0.00 0.01 0.00 -0.01 2 9 0.04 0.09 0.03 0.04 0.04 0.02 0.09 -0.05 0.01 3 9 -0.04 -0.09 0.01 -0.03 -0.02 -0.07 0.04 -0.11 0.23 4 8 0.02 -0.07 -0.03 -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 -0.03 7 7 -0.05 -0.02 -0.02 0.04 0.01 0.03 0.02 -0.00 0.01 8 7 -0.03 -0.09 -0.01 0.02 0.03 -0.00 -0.01 0.01 0.03 9 7 0.01 0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.01 10 6 -0.01 0.01 -0.01 -0.01 -0.02 0.02 -0.01 -0.03 0.01 11 6 -0.04 -0.05 0.03 0.04 0.05 -0.04 0.01 0.04 -0.02 12 6 -0.01 0.05 -0.11 0.03 -0.07 0.14 0.05 -0.07 0.05 13 6 0.05 -0.01 0.00 -0.06 0.03 0.00 0.06 -0.05 0.04 14 6 0.04 0.10 0.08 -0.04 -0.02 -0.01 0.04 -0.01 0.01 15 6 0.06 0.13 0.10 -0.01 -0.02 -0.03 -0.00 0.00 -0.00 16 6 0.01 0.01 0.03 -0.00 -0.01 -0.01 0.00 0.00 0.01 17 6 0.01 0.10 0.02 -0.00 -0.03 -0.02 -0.01 0.00 0.01 18 6 -0.02 -0.02 -0.00 0.01 0.01 -0.00 -0.00 0.01 0.02 19 6 -0.02 -0.02 0.01 0.01 0.01 -0.00 -0.01 0.01 0.01 20 6 0.01 -0.02 -0.02 -0.00 0.01 0.01 0.02 -0.00 -0.01 21 6 0.01 0.01 -0.03 -0.00 -0.00 0.01 0.02 0.02 -0.02 22 6 0.00 0.02 -0.01 -0.00 -0.01 0.00 -0.02 -0.02 -0.01 23 6 -0.01 -0.01 0.00 0.00 0.01 -0.00 -0.01 0.00 0.00 24 6 0.01 -0.00 0.01 -0.01 0.00 -0.00 0.02 0.01 0.01 25 6 0.03 0.01 -0.01 -0.01 -0.00 0.00 0.01 -0.03 -0.02 26 6 -0.03 -0.08 -0.02 -0.03 -0.03 -0.01 0.03 -0.00 -0.03 27 6 0.01 0.04 -0.00 0.00 -0.03 0.02 -0.09 0.10 -0.17 28 6 0.06 0.14 0.03 0.07 0.05 0.04 -0.12 0.13 -0.17 29 6 0.07 0.17 0.05 0.09 0.10 0.06 -0.08 0.15 -0.24 30 6 -0.09 -0.15 -0.04 -0.05 -0.12 -0.05 -0.07 0.05 -0.10 31 6 -0.09 -0.16 -0.05 -0.06 -0.11 -0.05 0.03 -0.00 -0.08 32 1 0.00 0.04 -0.04 -0.03 -0.07 0.06 -0.02 -0.06 0.03 33 1 -0.09 -0.09 0.05 0.09 0.09 -0.06 0.04 0.07 -0.03 34 1 0.02 -0.07 -0.04 0.01 0.10 0.02 -0.26 -0.14 0.21 35 1 0.06 0.14 0.09 -0.06 -0.04 -0.01 0.06 0.02 -0.00 36 1 0.02 0.19 0.05 -0.01 -0.06 -0.03 -0.03 -0.01 -0.01 37 1 0.01 0.01 -0.04 -0.00 -0.01 0.02 0.03 0.05 -0.03 38 1 -0.00 0.05 -0.01 0.00 -0.02 0.00 -0.04 -0.04 -0.02 39 1 0.02 -0.00 0.02 -0.01 0.00 -0.01 0.04 0.03 0.03 40 1 0.05 0.02 -0.00 -0.02 -0.01 0.00 0.01 -0.06 -0.02 41 1 0.01 0.02 -0.03 -0.03 -0.06 0.04 -0.00 0.09 -0.33 42 1 0.12 0.29 0.08 0.17 0.19 0.10 -0.15 0.20 -0.23 43 1 -0.14 -0.21 -0.05 -0.06 -0.17 -0.09 -0.14 0.04 0.01 44 1 0.11 0.08 -0.41 -0.14 -0.12 0.56 -0.06 -0.15 0.22 45 1 -0.33 0.18 -0.11 0.47 -0.27 0.13 0.25 -0.15 0.05 46 1 0.08 0.16 0.14 -0.02 -0.02 -0.01 -0.01 -0.02 -0.04 47 1 0.08 0.09 0.09 -0.02 -0.02 -0.06 -0.01 0.02 0.01 48 1 0.09 0.10 0.10 0.02 -0.01 -0.03 -0.02 0.02 0.00 31 32 33 A A A Frequencies -- 407.3237 439.2867 463.6782 Red. masses -- 2.9220 5.5723 12.9332 Frc consts -- 0.2856 0.6335 1.6383 IR Inten -- 0.1685 2.9266 1.5161 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.01 -0.01 0.03 -0.08 0.00 -0.02 0.00 2 9 0.00 -0.00 -0.00 0.03 -0.02 0.02 -0.36 0.11 0.25 3 9 0.00 -0.00 0.01 -0.00 0.01 -0.03 0.41 -0.16 -0.20 4 8 -0.00 -0.00 0.02 -0.05 0.02 -0.04 -0.03 -0.02 0.14 5 7 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.01 6 7 -0.00 0.00 -0.00 0.01 0.01 0.00 -0.01 0.00 0.01 7 7 0.00 0.00 0.00 0.01 0.01 -0.00 -0.00 -0.01 -0.00 8 7 0.00 0.01 0.00 -0.00 0.03 0.25 -0.00 0.01 0.01 9 7 -0.00 0.01 -0.00 0.03 0.05 -0.05 0.00 0.02 -0.00 10 6 0.00 -0.00 0.00 0.02 0.01 -0.00 -0.00 -0.01 -0.00 11 6 0.00 0.00 -0.00 0.01 0.01 0.00 -0.01 0.00 0.01 12 6 0.00 -0.01 0.00 -0.02 0.01 0.03 0.02 -0.03 -0.03 13 6 0.00 -0.00 0.00 -0.07 -0.00 0.01 0.04 -0.01 -0.04 14 6 0.00 -0.01 -0.00 0.01 -0.11 0.09 0.02 0.02 -0.02 15 6 -0.00 -0.01 -0.01 -0.01 -0.02 -0.06 0.00 0.00 -0.00 16 6 0.00 0.00 0.00 0.06 -0.07 0.11 0.01 0.03 0.00 17 6 -0.00 -0.01 -0.00 -0.15 0.08 0.10 0.01 0.03 0.02 18 6 -0.00 -0.01 -0.00 -0.12 -0.02 0.17 -0.01 -0.01 0.01 19 6 -0.01 -0.01 -0.00 -0.15 -0.06 0.07 -0.03 -0.04 -0.01 20 6 0.00 0.00 0.00 0.07 -0.13 -0.12 -0.02 -0.05 -0.01 21 6 -0.09 -0.18 -0.03 0.07 0.01 -0.15 -0.00 -0.00 0.00 22 6 0.09 0.18 0.03 -0.01 0.09 -0.06 0.01 0.03 0.01 23 6 -0.00 -0.00 -0.00 -0.05 -0.03 0.00 -0.01 -0.02 -0.00 24 6 -0.09 -0.18 -0.03 0.12 0.01 0.02 0.02 0.03 0.01 25 6 0.09 0.19 0.04 0.16 -0.04 -0.09 0.00 -0.00 -0.00 26 6 0.00 -0.00 -0.00 -0.04 -0.02 -0.01 -0.07 0.06 -0.08 27 6 -0.00 0.01 -0.01 0.01 0.03 0.03 -0.04 0.09 -0.19 28 6 -0.01 0.01 -0.01 0.01 -0.01 0.01 0.26 -0.06 -0.25 29 6 -0.00 0.01 -0.01 0.01 -0.03 -0.01 0.05 -0.04 0.01 30 6 -0.00 0.00 -0.00 0.03 0.03 -0.03 0.00 -0.03 0.11 31 6 0.00 0.00 -0.00 -0.00 0.00 -0.03 -0.27 0.10 0.16 32 1 0.00 -0.00 0.00 0.02 0.01 -0.00 0.00 -0.01 -0.01 33 1 0.00 0.01 -0.00 0.01 0.01 0.00 -0.01 0.01 0.01 34 1 -0.02 -0.00 0.01 0.10 0.19 0.08 -0.21 -0.08 0.08 35 1 0.00 -0.01 -0.01 -0.05 -0.16 0.16 0.02 0.02 -0.02 36 1 0.00 0.02 0.01 -0.30 0.10 0.02 0.01 0.04 0.02 37 1 -0.20 -0.41 -0.07 0.08 0.13 -0.24 0.02 0.03 0.01 38 1 0.19 0.40 0.07 -0.03 0.21 -0.05 0.04 0.07 0.02 39 1 -0.20 -0.41 -0.08 0.20 0.06 0.15 0.04 0.07 0.02 40 1 0.19 0.39 0.07 0.27 -0.00 -0.07 0.02 0.03 0.01 41 1 0.00 0.00 -0.02 0.02 0.07 0.06 -0.14 0.09 -0.01 42 1 -0.01 0.01 -0.01 0.02 -0.07 -0.02 -0.23 0.11 0.01 43 1 -0.01 0.00 0.00 0.06 0.07 -0.04 0.11 -0.03 -0.08 44 1 -0.01 -0.01 0.02 -0.02 0.03 0.07 -0.00 -0.04 0.04 45 1 0.02 -0.01 0.00 0.01 0.00 0.03 0.06 -0.09 -0.04 46 1 -0.00 -0.01 -0.01 -0.05 -0.09 -0.16 -0.00 -0.00 -0.01 47 1 -0.00 -0.00 -0.01 -0.05 0.01 -0.19 -0.00 0.01 0.01 48 1 -0.00 -0.00 -0.01 0.04 0.16 -0.01 -0.01 -0.01 -0.01 34 35 36 A A A Frequencies -- 470.4145 481.9079 535.8261 Red. masses -- 5.3343 3.2703 6.9162 Frc consts -- 0.6955 0.4475 1.1699 IR Inten -- 0.4087 6.7969 8.9700 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 0.05 -0.03 -0.00 0.00 0.00 0.13 -0.05 0.05 2 9 -0.01 0.01 0.03 -0.02 -0.04 -0.01 0.00 0.02 -0.06 3 9 0.03 -0.01 -0.03 0.01 -0.01 -0.00 0.05 -0.03 0.01 4 8 -0.00 0.00 -0.02 -0.01 -0.03 -0.03 -0.02 0.01 -0.07 5 7 0.00 -0.00 -0.00 0.01 -0.01 -0.01 0.00 -0.00 -0.01 6 7 0.00 -0.00 -0.00 0.00 -0.02 -0.01 0.01 -0.01 -0.01 7 7 -0.00 0.00 0.00 -0.01 0.00 0.00 -0.00 0.01 0.01 8 7 -0.04 -0.12 0.04 -0.01 -0.01 0.03 0.02 0.00 0.02 9 7 -0.05 -0.10 -0.04 -0.01 -0.00 -0.01 0.19 -0.12 0.16 10 6 -0.00 0.00 0.00 -0.01 0.00 0.00 -0.00 0.01 0.01 11 6 -0.00 -0.00 -0.00 0.00 -0.02 -0.02 0.01 -0.01 -0.01 12 6 -0.00 0.01 0.00 -0.03 0.05 0.02 -0.03 0.05 0.06 13 6 -0.01 -0.00 0.02 0.02 0.04 0.03 -0.04 0.00 0.06 14 6 0.01 -0.01 0.08 0.03 -0.02 -0.02 -0.05 -0.03 0.04 15 6 0.01 0.04 0.04 -0.02 -0.05 -0.01 -0.00 0.00 0.01 16 6 -0.00 -0.09 0.03 0.01 -0.01 0.00 0.01 -0.07 0.00 17 6 -0.10 -0.11 -0.02 -0.03 -0.01 0.02 -0.07 -0.01 0.05 18 6 -0.02 0.05 0.07 -0.01 0.00 0.03 -0.09 0.06 -0.04 19 6 0.09 0.28 0.09 -0.01 0.03 0.01 0.14 -0.11 0.18 20 6 0.17 0.26 0.03 0.02 0.01 -0.00 -0.15 0.10 -0.14 21 6 0.04 0.03 -0.04 0.01 0.00 -0.01 -0.08 0.07 -0.19 22 6 -0.09 -0.16 -0.06 -0.01 -0.01 -0.01 -0.05 0.06 -0.18 23 6 0.04 0.09 0.02 -0.00 0.01 -0.00 0.06 -0.03 0.04 24 6 -0.05 -0.19 -0.03 0.01 -0.02 -0.00 -0.15 0.08 -0.03 25 6 0.07 0.01 -0.03 0.02 -0.00 -0.01 -0.16 0.09 -0.07 26 6 -0.03 -0.02 -0.01 0.11 0.19 0.07 0.04 -0.04 0.06 27 6 0.00 0.04 -0.01 -0.08 -0.14 -0.06 0.00 0.02 -0.06 28 6 0.02 -0.01 -0.03 0.04 0.07 0.01 -0.01 0.02 -0.08 29 6 0.00 -0.02 -0.02 0.05 0.09 0.02 -0.04 0.04 -0.04 30 6 0.02 0.02 0.00 -0.08 -0.15 -0.05 0.02 -0.05 0.10 31 6 -0.03 -0.01 -0.01 0.11 0.19 0.07 0.04 -0.06 0.08 32 1 -0.00 0.00 0.00 -0.02 0.02 0.01 -0.01 0.01 0.01 33 1 -0.00 -0.00 -0.00 0.01 -0.03 -0.02 0.02 -0.02 -0.03 34 1 0.04 0.01 -0.01 -0.02 -0.08 -0.06 0.23 0.25 0.11 35 1 -0.01 -0.01 0.12 0.02 -0.04 -0.02 -0.07 -0.04 0.08 36 1 -0.15 -0.09 -0.05 -0.05 -0.01 0.01 -0.07 -0.05 0.03 37 1 -0.07 -0.15 -0.11 0.00 -0.01 -0.03 -0.05 0.06 -0.12 38 1 -0.23 -0.40 -0.11 -0.02 -0.03 -0.01 -0.20 0.15 -0.20 39 1 -0.16 -0.46 -0.05 0.00 -0.04 0.01 -0.19 0.13 -0.19 40 1 0.00 -0.17 -0.06 0.02 -0.02 -0.01 -0.10 0.05 -0.06 41 1 0.02 0.09 0.02 -0.27 -0.47 -0.17 0.06 0.03 -0.14 42 1 -0.01 -0.01 -0.02 0.00 0.03 0.00 -0.15 0.12 -0.02 43 1 0.06 0.08 0.00 -0.29 -0.52 -0.17 -0.03 -0.03 0.21 44 1 0.00 0.01 -0.01 0.02 0.06 -0.10 -0.01 0.06 0.02 45 1 -0.02 0.02 0.01 -0.12 0.14 0.03 -0.05 0.11 0.08 46 1 0.01 0.04 0.03 -0.04 -0.08 -0.05 0.02 0.03 0.02 47 1 0.01 0.03 -0.00 -0.03 -0.01 0.05 0.01 -0.04 -0.04 48 1 0.03 0.08 0.05 -0.07 -0.06 -0.02 0.03 0.04 0.02 37 38 39 A A A Frequencies -- 540.3776 568.7060 570.9269 Red. masses -- 4.8742 4.2107 3.5959 Frc consts -- 0.8386 0.8024 0.6906 IR Inten -- 20.7979 9.7171 24.3700 Atom AN X Y Z X Y Z X Y Z 1 16 -0.05 0.04 -0.03 0.05 -0.04 -0.00 0.00 0.02 -0.02 2 9 0.00 0.04 -0.11 -0.02 0.02 -0.06 -0.01 -0.01 -0.02 3 9 0.08 -0.05 0.03 -0.01 -0.03 0.04 -0.02 -0.03 0.00 4 8 -0.04 0.03 -0.13 -0.04 0.07 0.02 0.01 0.05 0.02 5 7 0.00 -0.00 -0.01 0.00 -0.00 0.01 -0.00 -0.00 0.00 6 7 0.01 -0.02 -0.02 0.00 0.03 0.03 -0.00 0.04 0.03 7 7 -0.00 0.01 0.01 0.01 -0.01 -0.01 0.02 -0.01 -0.01 8 7 0.02 0.02 -0.02 -0.04 -0.00 0.02 0.01 -0.01 -0.01 9 7 -0.07 0.06 -0.06 -0.04 -0.07 -0.03 0.03 0.06 0.01 10 6 -0.00 0.01 0.01 0.02 -0.00 -0.01 0.02 0.00 -0.01 11 6 0.02 -0.01 -0.02 -0.01 0.02 0.03 -0.01 0.03 0.03 12 6 -0.06 0.08 0.10 0.04 -0.09 -0.10 0.03 -0.10 -0.09 13 6 -0.06 0.02 0.08 -0.02 -0.01 -0.14 -0.04 -0.07 -0.06 14 6 -0.09 -0.02 0.02 -0.06 0.05 -0.07 -0.09 0.00 0.06 15 6 -0.01 -0.01 0.01 0.00 0.01 -0.02 0.01 0.06 0.05 16 6 -0.04 -0.06 -0.01 0.02 0.10 0.01 -0.03 -0.06 0.01 17 6 0.03 -0.01 -0.05 -0.02 0.05 0.06 -0.00 -0.03 -0.03 18 6 0.05 0.00 0.00 -0.06 -0.08 0.01 0.03 0.05 0.00 19 6 -0.06 0.01 -0.08 0.08 0.22 0.05 -0.09 -0.17 -0.02 20 6 0.05 -0.04 0.05 -0.03 -0.09 -0.01 0.04 0.08 0.02 21 6 0.02 -0.04 0.07 0.04 0.05 0.02 -0.02 -0.04 -0.01 22 6 0.03 -0.01 0.08 -0.01 -0.05 -0.00 0.02 0.03 -0.00 23 6 -0.02 0.02 -0.01 -0.07 -0.14 -0.03 0.06 0.12 0.02 24 6 0.06 -0.02 0.02 -0.01 -0.05 -0.01 0.02 0.03 0.00 25 6 0.05 -0.05 0.03 0.04 0.06 0.01 -0.02 -0.05 -0.01 26 6 0.08 -0.07 0.11 0.05 -0.08 -0.06 -0.04 -0.11 -0.05 27 6 0.02 0.03 -0.10 0.07 -0.05 -0.03 0.00 -0.04 -0.02 28 6 -0.04 0.02 -0.13 0.04 0.10 0.03 0.10 0.18 0.06 29 6 -0.09 0.07 -0.04 -0.08 -0.01 0.06 -0.04 -0.05 -0.00 30 6 0.03 -0.08 0.20 -0.04 -0.00 0.09 0.00 0.02 0.03 31 6 0.07 -0.14 0.14 0.06 0.03 0.07 0.07 0.11 0.05 32 1 -0.01 0.02 0.02 0.03 -0.01 -0.03 0.03 -0.01 -0.03 33 1 0.03 -0.03 -0.04 -0.03 0.05 0.06 -0.02 0.06 0.06 34 1 0.26 0.27 0.05 -0.00 0.30 0.15 0.10 0.23 0.14 35 1 -0.11 -0.03 0.04 -0.07 0.04 -0.07 -0.08 0.02 0.10 36 1 0.03 -0.05 -0.05 -0.05 0.13 0.06 -0.00 -0.05 -0.04 37 1 0.01 -0.03 0.05 0.15 0.27 0.06 -0.12 -0.25 -0.04 38 1 0.09 -0.04 0.09 0.09 0.12 0.03 -0.06 -0.15 -0.03 39 1 0.08 -0.03 0.08 0.08 0.12 0.03 -0.06 -0.14 -0.03 40 1 0.03 -0.03 0.02 0.14 0.28 0.05 -0.13 -0.24 -0.04 41 1 0.15 0.08 -0.25 0.04 -0.14 -0.10 -0.09 -0.20 -0.08 42 1 -0.27 0.26 -0.01 -0.23 -0.15 0.00 -0.23 -0.37 -0.11 43 1 -0.05 -0.02 0.42 -0.13 -0.12 0.11 -0.12 -0.20 -0.04 44 1 -0.03 0.11 0.07 -0.02 -0.09 0.12 -0.01 -0.10 0.02 45 1 -0.06 0.14 0.12 0.17 -0.29 -0.15 0.09 -0.19 -0.11 46 1 0.03 0.06 0.06 0.04 0.07 0.07 0.07 0.15 0.11 47 1 0.02 -0.07 -0.05 0.03 -0.04 -0.04 0.06 -0.05 -0.07 48 1 0.04 -0.01 0.00 0.05 -0.05 -0.03 0.10 0.10 0.06 40 41 42 A A A Frequencies -- 575.9489 582.3184 603.8175 Red. masses -- 6.0583 4.8179 1.3444 Frc consts -- 1.1840 0.9626 0.2888 IR Inten -- 0.9368 4.5032 169.1542 Atom AN X Y Z X Y Z X Y Z 1 16 -0.04 0.03 -0.02 -0.07 0.04 -0.01 -0.01 0.01 0.01 2 9 0.01 -0.02 0.03 0.01 -0.03 0.03 -0.01 0.00 0.02 3 9 -0.00 -0.01 -0.03 -0.00 -0.00 -0.04 -0.01 0.01 0.00 4 8 0.04 -0.01 -0.00 0.05 -0.02 -0.01 -0.01 -0.05 0.01 5 7 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 6 7 0.00 0.01 -0.00 0.00 0.00 -0.01 -0.00 -0.00 0.00 7 7 0.01 0.01 -0.00 0.01 0.01 0.00 -0.00 -0.00 -0.00 8 7 0.06 0.03 -0.00 0.10 0.04 -0.05 0.01 0.00 -0.01 9 7 -0.08 -0.03 0.10 0.03 -0.06 -0.05 -0.00 -0.00 -0.00 10 6 0.01 0.00 -0.00 0.01 0.01 0.00 -0.00 -0.00 -0.00 11 6 0.01 0.01 0.00 0.01 0.01 -0.00 -0.00 0.00 -0.00 12 6 -0.02 -0.00 0.02 -0.03 0.01 0.04 0.03 -0.02 -0.02 13 6 -0.03 -0.06 0.07 -0.03 -0.07 0.10 0.03 0.00 -0.01 14 6 -0.03 -0.06 0.12 -0.03 -0.06 0.12 -0.01 0.02 -0.02 15 6 0.01 0.03 0.03 0.01 0.03 0.04 -0.01 0.01 0.02 16 6 -0.01 -0.08 0.03 -0.02 -0.10 0.02 -0.02 -0.08 -0.04 17 6 0.03 0.01 -0.04 0.08 0.00 -0.09 0.00 -0.01 -0.01 18 6 0.04 0.01 -0.03 0.08 0.03 -0.06 0.01 0.01 -0.00 19 6 0.34 0.03 -0.32 -0.07 0.16 0.21 -0.00 0.01 0.00 20 6 0.02 -0.07 -0.10 -0.10 -0.08 0.04 -0.00 -0.01 0.00 21 6 0.04 0.01 -0.06 -0.06 0.03 0.05 -0.00 -0.01 0.00 22 6 -0.11 0.01 0.14 0.05 -0.00 -0.11 0.00 0.00 0.00 23 6 -0.12 -0.07 0.08 -0.00 -0.14 -0.09 -0.00 -0.01 -0.00 24 6 -0.15 0.04 0.12 0.07 -0.02 -0.08 0.01 0.00 0.00 25 6 0.03 0.03 -0.06 -0.04 0.03 0.07 0.00 -0.00 0.00 26 6 -0.08 -0.05 0.02 -0.10 -0.05 0.03 0.02 0.05 -0.00 27 6 -0.06 0.01 0.00 -0.08 0.02 0.01 0.01 0.00 0.01 28 6 0.06 0.09 0.02 0.06 0.10 0.02 -0.03 -0.05 -0.01 29 6 0.02 -0.03 -0.06 0.03 -0.03 -0.07 0.02 0.01 0.01 30 6 0.04 0.01 -0.04 0.05 0.01 -0.05 -0.02 -0.00 -0.04 31 6 0.02 0.06 -0.00 0.02 0.06 -0.01 -0.02 0.01 -0.02 32 1 0.01 -0.00 0.00 0.00 -0.00 0.01 -0.00 0.00 -0.00 33 1 0.01 0.01 -0.00 0.02 0.01 -0.01 -0.01 -0.00 0.00 34 1 0.13 0.03 0.04 0.11 -0.09 -0.03 0.30 0.74 0.52 35 1 -0.02 -0.05 0.14 -0.02 -0.04 0.14 -0.01 0.03 0.02 36 1 0.05 -0.08 -0.05 0.15 -0.15 -0.09 -0.00 -0.06 -0.02 37 1 0.08 0.22 -0.16 0.09 0.23 0.19 0.01 0.02 0.01 38 1 -0.16 0.23 0.15 0.25 0.18 -0.06 0.02 0.02 0.01 39 1 -0.05 0.14 0.26 0.15 0.23 -0.15 0.02 0.02 0.01 40 1 0.24 0.11 -0.01 -0.03 0.30 0.10 0.01 0.02 0.01 41 1 -0.11 -0.07 -0.01 -0.13 -0.06 -0.01 0.02 0.03 0.03 42 1 -0.05 -0.21 -0.12 -0.04 -0.22 -0.14 0.10 0.08 0.04 43 1 -0.01 -0.09 -0.10 0.01 -0.08 -0.10 0.01 0.02 -0.06 44 1 -0.00 -0.01 -0.06 0.00 0.01 -0.08 0.02 -0.04 -0.05 45 1 -0.07 0.08 0.04 -0.10 0.14 0.07 -0.01 -0.00 -0.02 46 1 0.02 0.03 -0.02 0.03 0.04 -0.01 0.01 0.05 0.09 47 1 0.01 -0.02 -0.09 0.02 -0.02 -0.08 0.01 0.00 0.05 48 1 0.05 0.16 0.07 0.05 0.16 0.07 0.00 -0.06 0.00 43 44 45 A A A Frequencies -- 624.8871 636.5633 648.7493 Red. masses -- 3.2957 5.1725 4.2077 Frc consts -- 0.7582 1.2349 1.0434 IR Inten -- 9.7412 5.4494 8.5018 Atom AN X Y Z X Y Z X Y Z 1 16 -0.09 -0.01 0.01 0.16 -0.05 -0.02 -0.03 0.01 0.03 2 9 0.00 -0.00 0.00 0.00 -0.02 0.05 -0.01 0.01 -0.02 3 9 -0.00 -0.01 -0.01 -0.03 0.01 -0.04 -0.00 -0.03 0.01 4 8 -0.06 -0.04 -0.00 0.11 -0.05 -0.02 -0.06 -0.04 -0.00 5 7 -0.01 0.01 0.01 -0.03 0.04 0.03 -0.07 0.12 0.12 6 7 0.01 -0.01 -0.01 0.02 -0.03 -0.05 0.06 -0.10 -0.09 7 7 -0.00 0.01 0.01 -0.01 0.03 0.02 -0.06 0.06 0.07 8 7 0.07 -0.04 -0.01 -0.16 0.08 -0.02 0.00 -0.03 0.00 9 7 0.02 -0.00 0.02 -0.03 0.03 -0.04 0.01 -0.00 -0.00 10 6 0.00 0.01 0.00 -0.00 0.01 0.01 -0.01 0.01 0.01 11 6 0.01 -0.01 -0.01 0.03 -0.03 -0.04 0.06 -0.11 -0.10 12 6 -0.02 0.03 0.04 -0.05 0.05 0.09 -0.02 0.09 0.07 13 6 -0.02 -0.00 0.01 0.01 -0.05 0.12 0.06 0.08 -0.03 14 6 0.09 -0.06 0.02 -0.10 0.05 -0.08 0.16 0.05 -0.07 15 6 0.00 -0.05 -0.06 -0.01 -0.02 -0.04 0.01 0.00 0.00 16 6 0.15 0.21 0.10 -0.14 0.13 -0.05 0.03 -0.09 -0.07 17 6 0.06 0.06 -0.02 -0.05 0.02 0.07 -0.01 -0.03 0.00 18 6 -0.02 -0.18 -0.08 -0.09 -0.07 -0.03 0.02 0.09 0.05 19 6 0.02 -0.03 -0.01 -0.05 0.02 -0.00 -0.02 0.01 0.03 20 6 0.00 0.05 0.01 0.02 0.00 0.01 0.01 -0.01 -0.01 21 6 -0.03 0.06 0.00 0.06 -0.01 0.05 0.03 -0.04 -0.01 22 6 -0.03 -0.02 -0.05 0.03 -0.04 0.06 0.02 0.00 0.03 23 6 0.04 0.06 0.00 0.01 0.02 0.01 -0.02 -0.02 0.01 24 6 -0.01 -0.03 -0.01 0.02 -0.03 0.01 -0.03 0.03 -0.00 25 6 -0.00 0.03 0.03 0.03 0.00 0.02 -0.01 -0.00 -0.05 26 6 -0.03 -0.03 0.00 -0.10 -0.05 0.07 -0.00 -0.07 -0.08 27 6 -0.02 -0.01 -0.00 -0.12 0.02 0.01 0.04 -0.08 -0.02 28 6 0.03 0.05 0.01 0.05 0.11 0.03 0.09 0.14 0.06 29 6 -0.00 -0.02 -0.02 0.06 -0.05 -0.11 -0.07 -0.06 0.03 30 6 0.02 0.01 0.00 0.11 0.00 -0.04 -0.03 0.10 0.02 31 6 0.00 -0.00 0.00 -0.02 -0.01 -0.01 -0.04 -0.04 -0.03 32 1 -0.00 0.01 0.01 -0.01 0.01 0.02 -0.01 0.00 0.00 33 1 0.03 -0.04 -0.04 0.10 -0.11 -0.13 0.20 -0.34 -0.33 34 1 0.18 0.46 0.32 0.32 0.23 0.18 -0.09 0.08 0.05 35 1 0.06 -0.11 -0.00 -0.01 0.13 -0.21 0.14 0.03 -0.05 36 1 0.21 0.35 0.12 -0.10 0.25 0.08 -0.05 -0.21 -0.05 37 1 -0.09 -0.09 -0.00 0.03 -0.08 0.05 0.05 0.02 -0.02 38 1 -0.11 -0.18 -0.08 0.03 -0.13 0.05 0.03 0.08 0.05 39 1 -0.09 -0.17 -0.07 -0.01 -0.10 0.03 0.01 0.09 0.02 40 1 -0.08 -0.09 0.01 0.01 -0.05 0.01 0.02 0.04 -0.04 41 1 -0.03 -0.03 -0.02 -0.16 -0.04 -0.01 -0.02 -0.17 -0.05 42 1 -0.06 -0.09 -0.05 -0.01 -0.23 -0.17 -0.20 -0.30 -0.05 43 1 0.01 -0.01 0.00 0.12 -0.01 -0.06 -0.02 0.10 0.02 44 1 -0.03 0.03 0.07 -0.01 0.01 -0.11 -0.07 0.07 0.15 45 1 0.00 0.04 0.05 -0.17 0.22 0.14 0.01 -0.02 0.04 46 1 -0.06 -0.17 -0.21 0.05 0.09 0.08 -0.08 -0.12 -0.01 47 1 -0.07 0.05 -0.10 0.04 -0.10 -0.03 -0.05 0.17 0.22 48 1 -0.04 0.11 -0.02 0.02 -0.12 -0.06 -0.11 -0.15 -0.04 46 47 48 A A A Frequencies -- 660.4897 665.9864 689.6617 Red. masses -- 6.7239 3.8370 3.6165 Frc consts -- 1.7282 1.0027 1.0135 IR Inten -- 6.2503 32.3552 38.2853 Atom AN X Y Z X Y Z X Y Z 1 16 0.03 -0.00 -0.01 -0.01 0.00 -0.02 0.00 0.00 -0.00 2 9 -0.00 0.00 -0.00 -0.01 0.00 -0.00 0.00 0.00 -0.01 3 9 0.01 -0.00 0.01 0.01 0.01 0.01 0.01 -0.01 0.00 4 8 0.02 0.01 0.01 0.04 0.03 0.02 0.02 -0.00 0.01 5 7 -0.06 0.08 0.08 -0.11 0.11 0.13 -0.05 0.06 0.06 6 7 0.05 -0.04 -0.05 0.08 -0.04 -0.06 0.11 -0.15 -0.15 7 7 -0.02 0.06 0.04 -0.01 0.11 0.08 0.12 -0.15 -0.15 8 7 -0.03 0.03 0.04 0.03 0.01 -0.01 0.00 0.01 0.00 9 7 -0.04 0.01 0.04 0.01 -0.01 -0.00 0.00 -0.00 -0.00 10 6 0.02 0.01 -0.00 0.05 0.02 -0.02 -0.10 0.18 0.16 11 6 0.05 -0.06 -0.06 0.10 -0.09 -0.08 -0.03 0.07 0.06 12 6 -0.03 -0.03 -0.01 -0.08 -0.12 -0.06 -0.04 -0.02 0.02 13 6 0.01 -0.01 -0.02 -0.03 -0.08 -0.04 -0.00 -0.01 -0.01 14 6 -0.04 0.01 0.00 -0.13 -0.05 0.07 -0.02 -0.01 0.01 15 6 -0.00 0.02 0.01 -0.01 0.02 0.02 -0.00 0.01 0.01 16 6 -0.05 -0.04 -0.01 -0.00 0.04 0.07 -0.01 -0.00 0.01 17 6 -0.04 0.01 0.03 0.03 0.01 -0.02 0.00 0.00 -0.00 18 6 -0.02 0.00 0.01 0.01 -0.05 -0.03 -0.00 -0.02 -0.01 19 6 0.15 -0.04 -0.21 -0.03 0.00 0.05 -0.00 -0.00 0.00 20 6 -0.04 0.02 0.06 0.01 -0.00 -0.01 -0.00 -0.00 -0.00 21 6 -0.28 0.14 -0.02 0.06 -0.02 0.01 0.00 0.00 0.00 22 6 -0.09 0.09 -0.25 0.02 -0.03 0.05 -0.00 -0.00 0.00 23 6 0.04 -0.01 -0.05 -0.00 0.01 0.01 0.00 0.00 0.00 24 6 0.25 -0.14 0.06 -0.07 0.03 -0.02 -0.00 -0.00 -0.00 25 6 0.08 -0.10 0.30 -0.02 0.04 -0.07 0.00 0.01 -0.00 26 6 0.02 0.01 -0.03 0.03 0.03 -0.01 0.01 -0.00 -0.02 27 6 0.04 -0.01 0.00 0.05 0.03 0.01 0.03 -0.01 0.00 28 6 -0.01 -0.02 -0.00 -0.06 -0.12 -0.04 0.00 -0.01 0.00 29 6 -0.01 0.01 0.03 0.02 0.05 0.03 -0.02 0.01 0.02 30 6 -0.04 0.01 -0.01 -0.05 -0.04 -0.03 -0.04 0.02 -0.01 31 6 -0.00 0.02 -0.01 0.03 0.07 0.01 -0.00 0.01 -0.01 32 1 0.03 -0.02 -0.03 0.10 -0.06 -0.08 -0.34 0.54 0.52 33 1 0.17 -0.21 -0.21 0.31 -0.32 -0.35 -0.10 0.21 0.18 34 1 -0.04 -0.09 -0.06 -0.00 -0.10 -0.06 0.01 -0.02 -0.01 35 1 -0.03 0.02 0.01 -0.12 -0.03 0.09 -0.02 0.00 0.01 36 1 -0.11 -0.01 -0.02 0.08 0.10 0.02 0.01 0.03 0.01 37 1 -0.26 0.12 0.04 0.05 -0.04 -0.01 0.00 -0.00 0.00 38 1 -0.04 0.06 -0.24 -0.01 -0.05 0.05 -0.01 -0.02 -0.00 39 1 0.24 -0.12 0.01 -0.08 -0.00 -0.02 -0.01 -0.01 -0.00 40 1 0.03 -0.07 0.29 -0.02 0.01 -0.07 -0.00 -0.00 -0.00 41 1 0.04 0.00 0.01 0.09 0.11 0.05 0.03 -0.01 0.01 42 1 0.01 0.03 0.04 0.12 0.21 0.09 -0.00 0.01 0.03 43 1 -0.03 0.01 -0.02 -0.07 -0.08 -0.05 -0.04 0.02 -0.02 44 1 -0.06 -0.06 -0.01 -0.12 -0.19 -0.08 -0.04 -0.03 -0.01 45 1 -0.05 -0.07 -0.03 -0.13 -0.17 -0.08 -0.08 -0.03 0.01 46 1 0.03 0.06 0.05 0.08 0.14 0.03 0.02 0.03 0.01 47 1 0.02 -0.03 -0.01 0.05 -0.14 -0.19 0.01 -0.03 -0.03 48 1 0.03 -0.00 0.01 0.11 0.17 0.06 0.02 0.03 0.01 49 50 51 A A A Frequencies -- 699.3860 709.1140 736.3512 Red. masses -- 5.8289 5.7179 2.6545 Frc consts -- 1.6799 1.6940 0.8480 IR Inten -- 15.8326 37.5670 3.3502 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 -0.02 0.00 -0.04 0.02 0.03 -0.02 0.01 -0.00 2 9 -0.03 -0.00 0.04 -0.05 0.01 0.05 -0.02 0.02 0.02 3 9 -0.08 0.04 0.02 -0.12 0.06 0.04 -0.03 0.01 0.01 4 8 -0.06 0.03 -0.00 -0.08 0.06 0.00 0.01 0.01 0.01 5 7 -0.03 0.03 0.04 -0.03 0.05 0.05 -0.01 -0.00 0.00 6 7 0.04 -0.03 -0.03 0.03 -0.04 -0.02 0.00 0.01 -0.00 7 7 0.02 -0.01 -0.02 -0.00 -0.01 -0.01 0.01 0.01 -0.00 8 7 -0.08 -0.23 -0.06 0.09 0.12 0.07 0.05 0.02 0.03 9 7 -0.01 -0.01 0.00 0.01 0.00 0.01 0.00 -0.01 0.01 10 6 -0.00 0.03 0.02 -0.01 0.02 0.02 0.01 0.01 -0.00 11 6 0.01 -0.00 0.00 0.00 -0.01 -0.00 0.01 0.00 0.00 12 6 -0.01 -0.06 -0.06 0.05 -0.05 -0.11 -0.01 -0.05 -0.03 13 6 -0.02 -0.01 -0.05 0.02 0.04 -0.09 0.01 0.01 -0.02 14 6 0.05 0.00 -0.02 0.07 0.07 -0.08 -0.07 0.00 -0.01 15 6 0.01 -0.02 -0.03 0.01 0.04 0.02 -0.01 0.00 0.00 16 6 0.09 0.22 0.07 0.03 -0.21 -0.10 0.02 -0.03 0.01 17 6 -0.03 -0.06 -0.01 0.01 0.05 0.02 -0.02 -0.07 -0.03 18 6 0.08 0.26 0.10 -0.05 -0.15 -0.02 -0.00 -0.04 0.00 19 6 0.02 0.01 -0.01 -0.00 -0.02 0.00 0.02 0.03 0.01 20 6 0.03 0.06 0.01 -0.03 -0.07 -0.01 0.05 0.09 0.02 21 6 -0.06 -0.08 -0.03 0.03 0.07 0.01 -0.03 -0.04 -0.01 22 6 0.02 0.07 -0.01 -0.03 -0.05 -0.01 0.02 0.06 0.01 23 6 -0.05 -0.10 -0.02 0.04 0.09 0.02 -0.06 -0.10 -0.02 24 6 0.05 0.05 0.02 -0.03 -0.04 -0.02 0.02 0.06 0.00 25 6 -0.03 -0.10 -0.01 0.03 0.07 0.00 -0.02 -0.05 -0.03 26 6 -0.05 -0.02 0.06 -0.03 -0.01 0.04 0.10 0.15 0.04 27 6 -0.09 0.08 -0.01 -0.10 0.07 -0.03 -0.01 -0.04 -0.02 28 6 -0.04 -0.02 -0.03 -0.03 0.01 -0.02 0.04 0.07 0.02 29 6 0.12 -0.00 -0.11 0.14 -0.02 -0.13 -0.01 -0.06 -0.04 30 6 0.18 -0.14 0.04 0.24 -0.17 0.07 0.05 0.02 0.01 31 6 0.04 0.01 0.08 0.03 -0.03 0.10 -0.08 -0.14 -0.04 32 1 -0.03 0.08 0.06 -0.03 0.06 0.04 0.01 0.00 0.00 33 1 0.04 -0.02 -0.03 0.02 -0.07 -0.05 0.02 0.00 -0.01 34 1 0.02 0.20 0.10 -0.24 -0.16 -0.16 -0.03 -0.06 -0.04 35 1 0.04 -0.02 -0.07 0.04 0.06 0.02 -0.09 0.01 0.06 36 1 -0.12 -0.33 -0.11 0.01 0.02 0.02 0.19 0.61 0.22 37 1 -0.01 0.02 -0.02 0.01 0.05 -0.01 -0.10 -0.18 -0.04 38 1 0.12 0.30 0.03 -0.11 -0.20 -0.04 0.04 0.12 0.02 39 1 0.16 0.27 0.07 -0.11 -0.21 -0.05 0.06 0.14 0.02 40 1 0.03 0.00 0.01 0.00 0.03 -0.01 -0.08 -0.14 -0.05 41 1 -0.05 0.13 -0.02 -0.06 0.10 -0.06 -0.14 -0.29 -0.13 42 1 0.10 0.05 -0.10 0.09 0.01 -0.13 0.02 -0.03 -0.03 43 1 0.15 -0.19 0.04 0.23 -0.19 0.07 0.18 0.25 0.08 44 1 -0.04 -0.08 0.01 -0.01 -0.06 0.04 -0.00 -0.07 -0.07 45 1 0.02 -0.15 -0.09 0.10 -0.23 -0.16 -0.04 -0.04 -0.03 46 1 -0.03 -0.08 -0.10 -0.03 0.01 0.13 0.04 0.09 0.08 47 1 -0.03 0.04 -0.03 0.00 0.12 0.21 0.03 -0.09 -0.05 48 1 -0.03 0.04 -0.02 -0.04 -0.20 -0.04 0.05 -0.03 -0.01 52 53 54 A A A Frequencies -- 737.0913 754.9509 764.1750 Red. masses -- 2.5367 4.8910 6.1222 Frc consts -- 0.8120 1.6424 2.1064 IR Inten -- 23.3267 42.4331 55.4167 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 0.00 0.01 -0.01 0.01 -0.03 -0.00 0.00 -0.01 2 9 0.01 -0.01 -0.01 -0.11 0.04 0.06 0.21 -0.07 -0.12 3 9 0.01 -0.00 -0.00 -0.07 0.02 0.05 0.12 -0.03 -0.10 4 8 -0.02 -0.00 -0.01 0.05 -0.02 0.01 -0.01 0.02 0.02 5 7 0.01 0.01 0.01 0.05 0.11 0.05 0.01 0.12 0.08 6 7 -0.01 -0.01 0.00 -0.04 -0.08 0.00 -0.02 -0.07 -0.01 7 7 -0.02 -0.01 0.00 -0.10 -0.06 0.01 -0.06 -0.04 0.00 8 7 -0.00 0.06 0.01 0.02 -0.03 0.01 0.00 -0.00 0.01 9 7 -0.01 -0.01 -0.01 0.02 -0.01 0.01 0.01 -0.01 0.01 10 6 -0.01 -0.01 0.00 -0.08 -0.06 0.02 -0.06 -0.03 0.02 11 6 -0.01 -0.01 -0.01 -0.07 -0.02 -0.05 -0.04 -0.01 -0.04 12 6 0.03 0.06 0.01 0.28 0.20 -0.00 0.27 0.00 -0.15 13 6 -0.00 0.01 0.00 0.05 0.07 0.00 0.03 0.05 -0.01 14 6 0.07 0.01 -0.00 -0.19 -0.03 0.07 -0.05 -0.00 0.02 15 6 0.01 0.01 0.01 -0.04 -0.09 -0.06 -0.01 -0.05 -0.03 16 6 -0.02 -0.05 -0.04 -0.01 0.03 0.07 -0.01 0.00 0.02 17 6 -0.03 -0.07 -0.03 0.02 -0.01 -0.00 0.01 -0.00 0.00 18 6 -0.02 -0.04 -0.02 0.03 0.00 0.02 0.01 -0.01 0.01 19 6 0.01 0.03 0.00 0.01 -0.01 0.01 0.01 -0.01 0.01 20 6 0.04 0.10 0.01 0.01 -0.02 0.01 0.01 -0.01 0.01 21 6 -0.01 -0.05 -0.01 -0.02 0.01 0.01 -0.02 0.01 0.01 22 6 0.03 0.05 0.01 -0.02 0.00 0.00 -0.01 0.01 0.01 23 6 -0.05 -0.11 -0.02 -0.00 0.02 -0.00 -0.01 0.00 -0.01 24 6 0.03 0.05 0.02 -0.00 -0.00 -0.02 0.00 0.00 -0.02 25 6 -0.03 -0.06 -0.00 0.00 0.01 -0.03 0.00 0.00 -0.02 26 6 -0.09 -0.14 -0.04 0.07 -0.07 -0.05 -0.15 0.13 0.10 27 6 0.01 0.04 0.02 0.13 -0.06 -0.03 -0.27 0.13 0.05 28 6 -0.03 -0.06 -0.02 -0.01 0.00 -0.01 0.03 -0.00 0.02 29 6 0.02 0.06 0.03 0.05 0.01 -0.06 -0.07 -0.02 0.11 30 6 -0.02 -0.03 -0.01 0.03 -0.00 -0.05 -0.04 -0.01 0.10 31 6 0.07 0.12 0.04 0.01 0.02 0.00 -0.03 -0.03 0.01 32 1 -0.01 0.00 0.00 -0.09 -0.01 0.01 -0.06 0.01 0.02 33 1 -0.02 -0.02 -0.00 -0.12 -0.15 -0.07 -0.03 -0.16 -0.11 34 1 -0.03 -0.00 -0.01 -0.01 -0.06 -0.03 -0.09 0.03 0.02 35 1 0.07 0.00 -0.03 -0.22 -0.04 0.11 -0.08 -0.03 0.03 36 1 0.18 0.65 0.23 0.03 -0.04 -0.00 0.01 -0.01 0.00 37 1 -0.08 -0.21 -0.02 -0.02 0.06 -0.01 -0.02 0.01 -0.01 38 1 0.05 0.10 0.02 -0.01 0.00 0.01 -0.01 0.00 0.01 39 1 0.07 0.13 0.03 -0.00 -0.00 -0.02 0.00 0.00 -0.01 40 1 -0.07 -0.17 -0.02 -0.01 0.05 -0.03 -0.02 0.01 -0.02 41 1 0.13 0.27 0.10 0.22 0.00 -0.11 -0.46 0.03 0.25 42 1 -0.01 0.02 0.01 0.09 -0.06 -0.07 -0.17 0.08 0.13 43 1 -0.14 -0.24 -0.07 0.03 -0.06 -0.11 -0.03 0.07 0.20 44 1 0.02 0.07 0.08 0.27 0.22 0.08 0.24 -0.03 -0.13 45 1 0.08 0.01 0.00 0.32 0.16 -0.01 0.21 -0.03 -0.17 46 1 -0.04 -0.06 -0.02 0.08 0.08 0.01 0.00 -0.03 -0.02 47 1 -0.02 0.10 0.09 0.04 -0.31 -0.27 -0.00 -0.08 -0.06 48 1 -0.05 -0.03 -0.00 0.11 0.01 -0.03 0.01 -0.04 -0.03 55 56 57 A A A Frequencies -- 772.9537 778.6725 785.8022 Red. masses -- 2.1701 4.9318 3.6237 Frc consts -- 0.7639 1.7618 1.3183 IR Inten -- 56.3739 7.1024 13.8204 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 0.00 -0.00 -0.00 -0.01 0.01 0.01 0.02 -0.01 -0.01 3 9 0.00 -0.00 -0.00 -0.01 0.00 0.01 0.02 -0.01 -0.02 4 8 -0.00 -0.00 0.00 -0.05 0.02 -0.00 0.09 -0.04 0.03 5 7 0.00 0.00 0.00 0.00 0.03 0.02 0.00 -0.02 -0.01 6 7 -0.00 -0.00 -0.00 -0.00 -0.02 0.00 -0.00 0.01 -0.00 7 7 -0.00 -0.00 0.00 -0.02 -0.01 0.00 0.01 0.01 0.00 8 7 0.01 -0.03 -0.02 0.02 0.03 -0.05 0.16 -0.07 0.02 9 7 -0.02 0.02 -0.02 -0.11 0.06 -0.10 -0.03 0.01 -0.02 10 6 -0.00 -0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.00 11 6 -0.00 -0.00 -0.00 -0.01 -0.00 -0.01 0.01 0.00 -0.00 12 6 0.01 -0.00 -0.00 0.08 0.00 -0.05 -0.04 0.02 0.06 13 6 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 -0.02 0.01 14 6 -0.01 -0.00 -0.00 0.04 -0.09 0.12 -0.16 0.13 -0.15 15 6 -0.00 0.00 0.00 0.01 -0.01 0.03 -0.04 -0.02 -0.07 16 6 0.03 0.01 -0.00 -0.02 -0.02 0.02 0.21 -0.01 -0.04 17 6 -0.07 -0.12 -0.07 -0.05 0.10 -0.03 -0.08 0.05 0.01 18 6 0.02 0.14 0.03 -0.09 0.00 -0.13 -0.06 -0.00 0.04 19 6 -0.03 -0.02 -0.03 -0.07 0.07 -0.06 -0.01 0.02 -0.02 20 6 -0.08 -0.10 -0.04 -0.09 0.11 -0.09 -0.02 0.05 -0.02 21 6 0.06 0.02 -0.02 0.19 -0.08 -0.11 0.05 -0.02 -0.05 22 6 0.00 -0.07 -0.04 0.17 -0.03 -0.08 0.04 0.01 -0.04 23 6 0.07 0.10 0.03 0.04 -0.09 0.05 0.00 -0.04 0.01 24 6 -0.04 -0.06 0.03 -0.05 0.02 0.18 -0.01 0.01 0.05 25 6 0.00 0.02 0.05 -0.07 -0.02 0.21 -0.01 -0.01 0.05 26 6 -0.00 0.00 0.00 0.04 0.05 0.01 -0.05 -0.05 -0.00 27 6 -0.00 0.00 0.00 0.02 -0.01 -0.01 -0.03 0.01 0.01 28 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.00 -0.01 0.00 29 6 -0.00 -0.00 0.00 -0.00 -0.02 -0.01 0.00 0.02 0.02 30 6 -0.00 0.00 0.00 0.01 -0.01 0.00 -0.02 0.01 -0.00 31 6 -0.00 -0.00 -0.00 -0.01 -0.03 -0.00 0.01 0.03 0.00 32 1 -0.00 0.00 0.00 -0.02 0.01 0.00 0.00 -0.01 0.00 33 1 -0.00 -0.00 -0.00 -0.01 -0.05 -0.03 0.00 0.03 0.02 34 1 0.01 0.00 0.00 -0.05 0.01 -0.01 0.10 -0.15 -0.04 35 1 -0.01 -0.00 0.02 -0.01 -0.16 0.08 -0.13 0.23 0.08 36 1 0.21 0.75 0.26 -0.12 -0.32 -0.16 -0.12 -0.17 -0.05 37 1 0.19 0.23 0.07 0.19 -0.28 0.08 0.03 -0.10 -0.02 38 1 -0.01 -0.01 -0.03 0.04 -0.02 -0.11 -0.02 0.01 -0.05 39 1 -0.01 0.01 0.02 -0.11 0.03 0.06 -0.03 -0.01 0.03 40 1 0.19 0.26 0.11 0.10 -0.25 0.23 0.03 -0.13 0.05 41 1 -0.01 -0.00 0.00 -0.02 -0.11 -0.06 0.01 0.13 0.08 42 1 -0.00 0.00 0.00 0.03 0.05 0.01 -0.04 -0.07 -0.01 43 1 0.00 0.00 0.00 0.06 0.09 0.03 -0.08 -0.10 -0.04 44 1 0.01 -0.00 -0.00 0.06 -0.00 -0.00 -0.01 0.03 -0.01 45 1 0.00 0.00 -0.00 0.09 -0.04 -0.06 -0.07 0.09 0.08 46 1 0.00 0.01 0.02 -0.04 -0.12 -0.19 0.11 0.28 0.36 47 1 0.00 -0.00 0.00 -0.05 0.04 -0.08 0.11 -0.23 -0.00 48 1 0.01 -0.00 0.00 -0.03 0.26 0.11 0.14 -0.41 -0.18 58 59 60 A A A Frequencies -- 832.1435 846.4257 850.6741 Red. masses -- 1.5252 1.5953 2.7417 Frc consts -- 0.6223 0.6734 1.1689 IR Inten -- 60.2698 18.9824 19.8050 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.01 -0.01 0.02 -0.04 -0.02 0.04 -0.09 2 9 -0.01 -0.01 -0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.00 3 9 -0.01 -0.01 -0.00 -0.00 0.00 0.00 -0.01 0.00 0.00 4 8 0.01 -0.00 0.00 0.00 -0.00 0.00 0.02 -0.01 0.00 5 7 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.01 6 7 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 7 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 7 0.01 -0.00 -0.00 -0.01 0.00 0.01 -0.03 0.00 0.03 9 7 0.00 -0.00 0.00 -0.01 0.01 -0.01 -0.01 0.01 -0.01 10 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 11 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.01 -0.00 12 6 -0.00 0.02 0.01 -0.01 0.00 0.00 -0.03 0.01 0.01 13 6 -0.01 -0.01 -0.00 0.00 0.00 -0.01 0.01 0.01 -0.02 14 6 0.00 0.01 -0.01 -0.00 0.01 -0.01 -0.00 0.03 -0.03 15 6 0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 -0.02 16 6 0.01 0.00 -0.01 -0.01 -0.00 0.01 -0.04 -0.00 0.03 17 6 -0.01 0.00 -0.00 0.05 -0.05 0.09 0.13 -0.11 0.20 18 6 -0.00 0.00 0.00 0.02 -0.04 0.01 0.06 -0.04 0.04 19 6 0.00 -0.00 0.00 -0.01 -0.01 -0.01 -0.01 0.00 -0.01 20 6 0.00 -0.00 0.00 0.02 0.04 0.01 0.01 -0.00 0.00 21 6 -0.00 0.00 0.00 -0.02 -0.09 -0.04 0.06 0.04 -0.05 22 6 -0.00 0.00 0.00 -0.02 -0.08 -0.05 0.05 0.05 -0.08 23 6 -0.00 0.00 -0.00 0.02 0.02 0.01 0.02 -0.00 0.01 24 6 0.00 -0.00 -0.00 -0.01 0.06 0.03 -0.11 -0.03 0.04 25 6 0.00 -0.00 -0.00 -0.01 0.04 0.04 -0.08 -0.04 0.06 26 6 -0.02 -0.04 -0.01 -0.00 -0.00 -0.01 -0.01 -0.00 -0.02 27 6 0.01 0.02 0.01 -0.00 0.00 -0.00 -0.01 0.01 -0.01 28 6 0.03 0.06 0.02 0.00 0.00 0.00 0.01 0.00 -0.00 29 6 -0.05 -0.09 -0.03 -0.00 -0.00 0.00 0.00 -0.01 0.01 30 6 -0.06 -0.10 -0.04 0.00 -0.01 0.00 0.00 -0.01 0.01 31 6 0.05 0.09 0.03 0.00 0.00 0.00 -0.00 0.01 0.01 32 1 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 33 1 -0.00 -0.00 0.00 -0.01 0.01 0.01 -0.02 0.04 0.05 34 1 0.01 -0.01 0.00 -0.00 0.00 0.00 -0.02 0.02 0.02 35 1 0.01 0.02 -0.01 0.01 0.02 -0.02 0.02 0.05 -0.04 36 1 -0.01 0.00 -0.01 0.14 -0.05 0.15 0.28 -0.19 0.27 37 1 -0.01 -0.00 -0.00 0.29 0.51 0.10 -0.09 -0.34 -0.05 38 1 -0.00 -0.00 0.00 0.24 0.53 0.05 -0.20 -0.29 -0.16 39 1 0.01 -0.01 0.00 -0.18 -0.25 -0.07 0.08 0.43 0.04 40 1 -0.00 -0.00 -0.01 -0.15 -0.28 -0.01 0.14 0.37 0.14 41 1 -0.06 -0.11 -0.04 -0.00 0.01 0.00 -0.01 0.03 0.01 42 1 0.32 0.58 0.19 0.00 0.01 0.01 0.01 0.03 0.02 43 1 0.31 0.57 0.19 0.01 0.01 0.01 0.03 0.02 0.01 44 1 -0.00 0.03 0.03 -0.01 0.01 0.01 -0.04 0.02 0.04 45 1 0.02 0.01 0.01 -0.00 -0.01 0.00 -0.00 -0.02 0.00 46 1 0.00 0.01 0.02 0.00 0.01 0.01 0.01 0.02 0.03 47 1 0.00 0.00 0.01 0.00 -0.00 0.01 0.01 -0.02 0.01 48 1 0.00 -0.02 -0.01 0.00 -0.03 -0.02 0.00 -0.07 -0.04 61 62 63 A A A Frequencies -- 865.3355 866.9216 874.5728 Red. masses -- 1.7174 1.7876 2.9365 Frc consts -- 0.7577 0.7915 1.3233 IR Inten -- 36.4114 56.5212 18.4174 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 0.00 0.00 -0.01 0.02 -0.01 0.00 -0.01 2 9 0.02 -0.01 -0.01 0.00 -0.00 -0.00 -0.04 0.02 0.03 3 9 -0.02 0.01 0.01 -0.00 0.00 0.00 0.05 -0.02 -0.03 4 8 0.04 -0.04 0.02 0.00 -0.00 0.00 -0.10 0.09 -0.03 5 7 -0.02 0.01 0.01 -0.00 0.00 0.00 -0.02 0.05 0.05 6 7 0.01 0.00 0.01 0.00 -0.00 0.00 -0.02 0.01 -0.01 7 7 -0.02 0.03 0.03 -0.00 0.00 0.00 -0.02 0.02 0.03 8 7 -0.01 -0.00 -0.00 0.01 0.02 0.00 0.01 -0.00 -0.00 9 7 -0.00 -0.00 -0.00 0.01 0.01 0.00 0.00 -0.00 0.00 10 6 0.01 -0.00 -0.01 0.00 -0.00 -0.00 0.01 -0.03 -0.02 11 6 0.07 -0.12 -0.10 0.01 -0.02 -0.02 0.06 -0.07 -0.10 12 6 -0.05 0.06 0.00 -0.00 0.01 -0.00 0.12 -0.12 -0.02 13 6 0.02 0.02 -0.06 -0.00 0.00 -0.01 -0.02 -0.04 0.13 14 6 -0.01 -0.02 0.02 -0.00 -0.01 0.01 0.02 0.04 -0.03 15 6 -0.01 0.00 0.01 -0.00 0.00 0.00 0.01 -0.00 -0.03 16 6 -0.01 -0.00 0.01 0.01 -0.01 -0.01 0.02 0.01 -0.01 17 6 -0.00 0.01 -0.03 -0.02 0.05 -0.03 0.00 -0.02 0.04 18 6 0.00 0.01 -0.00 -0.04 -0.07 -0.04 -0.00 0.00 0.01 19 6 0.00 0.01 0.00 -0.02 -0.04 -0.01 0.00 0.00 -0.00 20 6 -0.01 -0.02 -0.00 0.06 0.13 0.02 -0.00 -0.00 0.00 21 6 0.00 0.01 0.00 -0.03 -0.06 -0.00 0.00 0.00 -0.00 22 6 0.00 0.00 0.00 -0.02 -0.04 0.01 0.00 0.00 -0.01 23 6 -0.01 -0.01 -0.00 0.04 0.08 0.01 -0.00 -0.00 -0.00 24 6 0.01 0.01 0.00 -0.03 -0.09 -0.03 -0.00 0.00 0.00 25 6 0.01 0.01 0.00 -0.03 -0.09 -0.03 -0.00 0.00 0.00 26 6 -0.01 0.02 -0.04 0.00 0.00 -0.00 0.01 -0.05 0.10 27 6 -0.02 0.03 -0.03 -0.00 0.00 -0.00 0.05 -0.06 0.08 28 6 0.01 -0.01 -0.01 0.00 -0.00 -0.00 -0.03 0.01 0.03 29 6 0.01 -0.02 0.05 0.00 -0.00 0.00 -0.02 0.05 -0.10 30 6 0.02 -0.02 0.03 0.00 -0.00 0.00 -0.05 0.05 -0.07 31 6 -0.02 0.01 0.00 -0.00 -0.00 0.00 0.04 -0.02 -0.01 32 1 -0.03 0.07 0.05 -0.01 0.01 0.01 -0.09 0.09 0.13 33 1 -0.38 0.58 0.59 -0.06 0.10 0.10 -0.28 0.46 0.42 34 1 -0.04 0.02 0.04 -0.01 -0.01 -0.00 0.08 -0.04 -0.08 35 1 -0.03 -0.03 0.03 -0.01 -0.01 0.02 0.05 0.07 -0.05 36 1 -0.01 0.03 -0.03 -0.09 -0.04 -0.08 0.02 -0.03 0.06 37 1 -0.02 -0.03 -0.01 0.12 0.27 0.05 -0.00 -0.01 -0.00 38 1 -0.01 -0.04 -0.00 0.15 0.28 0.08 -0.01 -0.01 -0.01 39 1 -0.04 -0.10 -0.02 0.29 0.55 0.11 -0.01 -0.00 -0.00 40 1 -0.04 -0.09 -0.02 0.24 0.48 0.08 -0.00 -0.01 0.00 41 1 -0.05 0.02 -0.00 -0.01 -0.01 -0.00 0.10 -0.04 0.02 42 1 -0.03 -0.01 0.05 -0.00 -0.00 0.00 0.06 0.01 -0.11 43 1 0.05 -0.03 -0.01 0.00 -0.00 -0.00 -0.11 0.06 0.04 44 1 -0.09 0.07 0.16 -0.01 0.01 0.01 0.16 -0.20 -0.34 45 1 0.07 -0.07 -0.02 0.01 -0.01 -0.00 -0.13 0.11 0.02 46 1 0.02 0.02 -0.02 0.00 0.01 -0.00 -0.03 -0.05 0.03 47 1 0.00 -0.04 -0.06 0.00 -0.01 -0.01 -0.01 0.08 0.12 48 1 0.02 0.08 0.04 0.01 0.02 0.01 -0.04 -0.15 -0.07 64 65 66 A A A Frequencies -- 894.0118 909.4198 921.8839 Red. masses -- 1.4112 1.5602 5.0442 Frc consts -- 0.6646 0.7603 2.5258 IR Inten -- 10.8143 36.5865 6.4214 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.01 0.01 -0.03 2 9 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.00 3 9 -0.00 0.00 0.00 -0.02 -0.01 0.00 -0.01 0.00 0.01 4 8 0.00 -0.00 0.00 -0.01 0.00 -0.00 -0.00 -0.00 0.01 5 7 -0.00 -0.00 0.00 -0.00 -0.01 0.00 0.00 0.01 0.00 6 7 -0.01 0.02 0.02 -0.01 0.01 -0.01 0.00 -0.00 0.00 7 7 -0.01 0.02 0.02 0.01 0.01 -0.00 -0.00 -0.00 0.00 8 7 -0.00 0.00 0.00 -0.01 -0.00 0.01 0.16 0.03 -0.22 9 7 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.00 0.01 10 6 0.08 -0.12 -0.11 0.00 0.00 -0.00 -0.00 -0.00 0.00 11 6 -0.01 0.02 0.02 0.01 0.00 0.00 -0.00 0.00 -0.01 12 6 -0.01 0.00 0.01 0.00 -0.05 0.01 0.01 0.01 0.00 13 6 -0.00 0.00 -0.01 0.04 0.05 0.01 -0.00 -0.01 -0.00 14 6 -0.00 -0.00 0.00 -0.01 0.00 0.02 -0.01 -0.07 0.02 15 6 -0.00 0.00 0.00 -0.01 -0.02 -0.01 0.01 0.02 0.08 16 6 -0.00 -0.00 0.00 -0.01 -0.00 0.02 0.08 0.00 -0.07 17 6 0.00 0.00 -0.00 0.01 0.01 -0.03 -0.15 -0.08 0.34 18 6 0.00 -0.00 -0.00 0.01 -0.01 0.00 -0.15 0.09 -0.12 19 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 20 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.07 0.04 -0.06 21 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.05 0.01 0.07 22 6 0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.03 -0.00 0.13 23 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.01 0.00 -0.01 24 6 -0.00 0.00 0.00 -0.01 0.00 0.00 0.12 -0.05 -0.05 25 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.05 -0.01 -0.05 26 6 -0.00 0.00 -0.01 0.01 0.03 -0.01 0.01 0.02 -0.01 27 6 -0.00 0.00 -0.01 -0.08 -0.13 -0.07 -0.02 -0.02 -0.03 28 6 0.00 -0.00 -0.00 0.05 0.07 0.02 0.02 0.01 -0.00 29 6 0.00 -0.00 0.01 -0.02 -0.04 0.01 -0.00 -0.02 0.02 30 6 0.00 -0.00 0.00 0.01 0.00 0.01 0.01 0.00 0.01 31 6 -0.00 0.00 0.00 0.00 0.02 0.00 -0.01 0.00 -0.00 32 1 -0.41 0.63 0.61 -0.00 -0.02 0.01 0.00 -0.00 -0.00 33 1 0.07 -0.10 -0.10 0.01 0.01 0.00 -0.01 0.00 -0.00 34 1 -0.00 0.00 0.00 -0.04 0.01 -0.01 0.01 -0.03 -0.00 35 1 -0.00 -0.00 0.00 -0.03 -0.01 0.02 -0.07 -0.17 -0.04 36 1 -0.00 0.00 -0.00 -0.01 0.02 -0.04 0.12 -0.19 0.49 37 1 0.00 0.00 -0.00 0.00 0.00 -0.01 -0.04 -0.01 0.11 38 1 0.00 0.00 -0.00 0.00 0.01 -0.01 0.03 -0.11 0.14 39 1 -0.00 -0.00 -0.00 -0.01 0.01 -0.00 0.15 -0.09 0.04 40 1 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.07 -0.03 -0.06 41 1 -0.00 0.00 -0.00 0.44 0.79 0.24 0.10 0.19 0.04 42 1 -0.00 -0.00 0.01 0.08 0.16 0.08 0.01 0.04 0.04 43 1 0.01 -0.00 -0.01 0.00 -0.04 -0.03 0.01 -0.04 -0.04 44 1 -0.00 0.01 0.01 0.03 -0.07 -0.11 0.02 0.01 -0.00 45 1 -0.00 -0.00 0.00 -0.10 0.02 0.02 0.01 0.03 0.01 46 1 0.00 0.00 -0.00 0.00 -0.01 -0.01 -0.01 -0.06 -0.15 47 1 0.00 -0.00 -0.00 -0.00 -0.04 -0.03 -0.05 0.06 -0.08 48 1 0.00 0.01 0.00 0.01 0.00 -0.00 -0.02 0.33 0.17 67 68 69 A A A Frequencies -- 933.5253 958.6265 972.3884 Red. masses -- 2.8793 1.3794 6.0200 Frc consts -- 1.4784 0.7469 3.3537 IR Inten -- 37.7446 3.3951 18.6125 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 0.00 0.00 0.00 -0.00 0.01 0.00 -0.00 2 9 0.03 -0.01 -0.02 -0.00 -0.00 -0.00 -0.00 0.00 0.00 3 9 -0.07 0.02 0.05 0.01 0.00 -0.00 0.02 -0.00 -0.01 4 8 -0.07 0.06 -0.00 0.00 -0.01 -0.00 0.00 -0.02 -0.00 5 7 0.01 -0.02 0.03 -0.00 -0.01 -0.00 0.04 -0.10 0.11 6 7 -0.06 0.03 -0.06 0.00 0.00 0.00 -0.14 -0.13 0.05 7 7 0.02 0.02 0.00 0.00 0.00 -0.00 0.18 0.32 -0.21 8 7 0.00 -0.00 0.00 0.00 0.00 -0.00 0.01 0.00 -0.02 9 7 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 10 6 -0.02 -0.00 -0.00 0.00 0.00 -0.00 -0.23 -0.03 -0.13 11 6 0.01 0.01 -0.02 0.00 -0.00 0.01 0.16 -0.03 0.14 12 6 0.09 -0.10 0.14 -0.01 -0.01 -0.01 -0.01 -0.02 -0.01 13 6 0.04 -0.03 0.05 0.02 0.04 0.00 0.07 0.11 -0.01 14 6 0.01 0.01 0.01 -0.01 0.01 0.02 0.01 0.06 0.08 15 6 -0.01 -0.01 -0.02 -0.00 -0.02 -0.01 -0.02 -0.08 -0.05 16 6 -0.00 0.00 0.01 -0.01 -0.00 0.01 -0.03 -0.01 0.03 17 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.00 0.01 18 6 0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.01 0.01 -0.03 19 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 20 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.01 0.01 -0.01 21 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.01 22 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.02 23 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 24 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.02 -0.01 -0.01 25 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 26 6 -0.02 -0.01 -0.13 0.00 0.00 0.01 -0.02 -0.03 0.00 27 6 0.02 0.10 -0.13 -0.01 -0.03 0.00 0.02 0.01 0.05 28 6 0.05 -0.03 -0.06 -0.01 -0.01 0.00 -0.02 -0.00 0.01 29 6 0.04 -0.05 0.16 0.05 0.10 0.02 -0.02 0.00 -0.05 30 6 0.02 -0.05 0.02 -0.06 -0.10 -0.03 0.01 0.02 0.01 31 6 -0.03 0.04 -0.01 0.02 0.02 0.01 0.01 -0.00 0.01 32 1 -0.03 -0.11 0.04 -0.00 0.00 -0.00 -0.32 -0.26 0.06 33 1 0.00 0.04 0.01 0.01 -0.00 0.00 -0.15 -0.37 0.26 34 1 -0.02 0.02 -0.02 -0.02 0.01 0.00 -0.09 0.05 0.02 35 1 0.04 0.07 0.03 -0.02 -0.01 0.02 0.01 0.08 0.14 36 1 -0.01 0.00 -0.01 0.00 -0.00 0.01 0.02 -0.00 0.03 37 1 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 0.02 38 1 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.02 0.02 39 1 0.00 0.00 0.00 0.00 -0.00 0.00 0.02 -0.02 0.00 40 1 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 0.00 -0.00 41 1 -0.12 -0.18 -0.26 0.07 0.13 0.06 -0.09 -0.15 0.03 42 1 -0.10 -0.13 0.13 -0.31 -0.56 -0.21 0.06 0.11 -0.01 43 1 0.21 0.06 -0.16 0.31 0.58 0.22 -0.10 -0.10 0.04 44 1 0.27 -0.10 -0.45 -0.03 -0.03 0.01 0.00 0.03 0.06 45 1 -0.39 0.30 0.21 0.00 -0.04 -0.02 -0.04 -0.18 -0.06 46 1 0.01 0.02 0.02 0.00 -0.01 -0.02 0.02 -0.03 -0.03 47 1 0.02 -0.06 -0.02 -0.00 -0.02 -0.02 0.01 -0.14 -0.10 48 1 0.02 -0.04 -0.02 0.00 0.00 -0.00 0.03 -0.07 -0.05 70 71 72 A A A Frequencies -- 975.9357 982.7556 997.6110 Red. masses -- 3.5871 1.3293 1.3629 Frc consts -- 2.0129 0.7564 0.7992 IR Inten -- 4.9796 0.0148 0.2585 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 -0.04 -0.00 -0.02 -0.00 -0.00 -0.00 0.00 -0.00 0.00 5 7 -0.04 -0.02 -0.06 -0.00 -0.00 -0.00 0.00 -0.00 0.00 6 7 0.05 0.06 -0.02 0.00 0.00 -0.00 -0.00 0.00 -0.00 7 7 -0.03 -0.08 0.06 0.00 -0.00 0.00 -0.00 -0.00 0.00 8 7 0.03 0.01 -0.03 0.00 -0.00 -0.01 0.00 0.00 0.00 9 7 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 10 6 0.09 0.03 0.02 0.00 0.00 -0.00 0.00 0.00 0.00 11 6 -0.04 -0.02 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 12 6 -0.08 -0.04 -0.05 -0.00 -0.00 -0.00 0.00 -0.00 0.00 13 6 0.15 0.16 0.05 0.00 0.01 0.00 0.00 0.00 -0.00 14 6 0.04 0.14 0.18 0.00 0.00 0.00 -0.00 -0.00 -0.00 15 6 -0.05 -0.16 -0.13 -0.00 -0.00 -0.00 -0.00 0.00 0.00 16 6 -0.06 -0.03 0.07 -0.00 0.00 0.00 0.00 -0.00 -0.00 17 6 -0.03 -0.00 0.02 0.00 -0.00 0.00 0.00 0.00 0.00 18 6 -0.02 0.03 -0.06 0.00 0.02 0.00 -0.00 -0.00 -0.00 19 6 -0.00 0.00 0.00 -0.01 -0.01 -0.00 0.00 0.00 0.00 20 6 -0.03 0.02 -0.03 -0.01 -0.03 -0.01 0.00 0.01 0.00 21 6 -0.01 -0.00 0.01 0.04 0.09 0.02 0.03 0.06 0.01 22 6 -0.00 -0.00 0.05 -0.05 -0.09 -0.02 -0.03 -0.06 -0.01 23 6 -0.00 -0.00 -0.00 0.01 0.02 0.00 -0.00 -0.00 -0.00 24 6 0.04 -0.01 -0.01 -0.02 -0.05 -0.01 0.04 0.09 0.02 25 6 0.01 -0.01 -0.01 0.03 0.05 0.01 -0.05 -0.10 -0.02 26 6 -0.03 -0.05 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 27 6 0.02 0.04 0.02 0.00 0.00 0.00 0.00 -0.00 0.00 28 6 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 29 6 -0.01 -0.02 -0.02 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 30 6 0.01 0.02 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 31 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 32 1 0.11 0.09 -0.01 0.00 0.00 0.00 0.00 -0.00 0.00 33 1 0.09 0.10 -0.05 0.00 0.00 0.00 0.00 0.00 -0.00 34 1 -0.11 0.05 0.00 -0.00 0.00 0.00 -0.01 0.00 0.00 35 1 0.13 0.31 0.33 0.00 0.00 0.00 -0.00 -0.01 -0.00 36 1 0.05 -0.01 0.06 -0.00 -0.01 0.00 -0.01 -0.02 -0.01 37 1 0.01 0.02 0.04 -0.25 -0.50 -0.08 -0.16 -0.33 -0.06 38 1 0.00 -0.05 0.04 0.26 0.54 0.10 0.16 0.34 0.06 39 1 0.03 -0.05 -0.00 0.17 0.33 0.07 -0.25 -0.50 -0.10 40 1 0.03 0.01 -0.00 -0.16 -0.34 -0.06 0.26 0.54 0.10 41 1 -0.12 -0.20 -0.05 -0.00 -0.01 -0.00 -0.00 -0.00 0.00 42 1 0.08 0.12 0.03 0.00 0.00 0.00 -0.00 0.00 -0.00 43 1 -0.08 -0.11 -0.02 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 44 1 -0.19 -0.18 -0.00 -0.01 -0.00 0.00 0.00 0.00 -0.01 45 1 0.00 -0.16 -0.08 0.00 -0.01 -0.00 -0.01 0.00 0.00 46 1 0.06 0.01 0.04 0.00 -0.00 -0.00 0.00 -0.00 -0.00 47 1 0.06 -0.35 -0.18 -0.00 -0.01 -0.01 -0.00 0.00 -0.00 48 1 0.11 -0.26 -0.17 0.00 -0.00 -0.00 -0.00 0.01 0.00 73 74 75 A A A Frequencies -- 1004.7786 1016.9250 1030.6688 Red. masses -- 2.7516 2.1922 3.0576 Frc consts -- 1.6368 1.3357 1.9137 IR Inten -- 32.4131 8.1578 13.7742 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 2 9 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 3 9 0.02 -0.00 -0.01 -0.02 0.01 0.02 -0.00 0.00 0.00 4 8 0.06 -0.04 0.01 0.05 -0.04 0.00 0.02 -0.01 0.01 5 7 0.00 -0.04 0.02 -0.02 0.02 -0.02 -0.00 -0.01 0.02 6 7 -0.06 0.10 -0.13 0.05 -0.05 0.08 -0.04 0.05 -0.08 7 7 0.01 -0.03 0.04 -0.00 0.01 -0.02 0.01 -0.01 0.02 8 7 0.01 -0.01 0.00 0.04 -0.01 -0.00 -0.00 -0.01 0.03 9 7 0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 -0.01 0.01 10 6 0.05 0.03 0.00 -0.02 -0.01 -0.00 0.02 0.02 -0.00 11 6 -0.01 -0.04 0.03 0.00 0.02 -0.02 0.00 -0.05 0.05 12 6 0.02 -0.06 0.06 -0.01 -0.05 -0.08 0.02 0.02 -0.02 13 6 0.06 0.21 -0.06 -0.07 0.11 0.13 -0.07 -0.03 -0.01 14 6 -0.10 -0.02 -0.04 -0.08 0.05 0.00 0.01 0.01 0.01 15 6 0.04 0.00 0.06 0.09 0.00 -0.04 0.02 0.02 -0.03 16 6 0.01 -0.00 -0.02 -0.03 0.00 0.05 -0.01 -0.00 0.04 17 6 -0.00 0.00 -0.01 -0.01 0.01 -0.00 0.02 -0.00 -0.01 18 6 0.01 -0.01 0.03 0.00 -0.00 0.00 -0.00 0.01 -0.02 19 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 20 6 0.01 -0.01 0.02 0.00 -0.00 0.00 -0.02 0.02 -0.02 21 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.13 -0.04 -0.13 22 6 0.00 0.01 -0.02 0.00 0.00 -0.00 -0.10 0.01 0.18 23 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.02 0.01 -0.02 24 6 -0.02 0.00 0.01 -0.00 0.00 -0.00 0.14 -0.05 -0.14 25 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.09 0.02 0.16 26 6 -0.05 -0.05 -0.04 -0.00 -0.03 0.01 0.01 0.02 0.00 27 6 0.03 -0.00 0.08 0.01 0.03 -0.07 0.00 -0.01 -0.01 28 6 -0.02 0.00 0.02 0.02 -0.00 -0.03 0.00 0.00 -0.00 29 6 -0.02 0.03 -0.08 0.01 -0.03 0.07 -0.00 0.00 0.00 30 6 0.02 -0.01 0.03 -0.00 0.01 -0.02 0.00 -0.00 0.00 31 6 0.01 0.01 0.01 0.00 0.01 -0.01 -0.00 -0.00 -0.00 32 1 0.01 -0.11 0.11 0.01 0.09 -0.08 -0.01 -0.09 0.08 33 1 0.02 -0.01 0.03 0.02 0.06 -0.03 -0.04 -0.10 0.07 34 1 -0.16 0.06 0.03 0.16 -0.07 0.00 0.06 -0.02 0.00 35 1 -0.33 -0.37 -0.17 -0.27 -0.25 -0.16 -0.01 0.00 0.02 36 1 -0.05 0.03 -0.03 -0.04 0.02 -0.02 0.09 -0.03 0.02 37 1 0.01 0.02 -0.01 -0.00 0.00 -0.01 0.04 0.04 -0.41 38 1 -0.01 -0.01 -0.03 -0.00 0.00 -0.00 -0.35 0.15 0.15 39 1 -0.01 0.02 0.01 -0.01 -0.01 -0.00 0.07 0.05 -0.40 40 1 -0.01 -0.02 -0.00 0.01 0.01 0.00 -0.38 0.15 0.12 41 1 -0.14 -0.18 0.14 0.06 -0.03 -0.23 0.03 0.03 -0.01 42 1 -0.02 0.11 -0.06 0.01 -0.01 0.08 -0.02 -0.00 0.00 43 1 -0.10 -0.07 0.16 0.08 -0.00 -0.17 0.02 0.01 -0.01 44 1 0.13 -0.02 -0.20 -0.13 -0.16 0.01 0.05 0.10 0.06 45 1 -0.28 -0.03 0.03 0.08 -0.07 -0.08 0.05 -0.02 -0.03 46 1 -0.07 -0.21 -0.23 -0.16 -0.35 -0.13 -0.04 -0.04 0.05 47 1 -0.10 0.19 -0.01 -0.09 0.41 0.30 0.00 0.11 0.14 48 1 -0.13 0.26 0.13 -0.24 -0.17 -0.09 -0.05 -0.16 -0.08 76 77 78 A A A Frequencies -- 1033.5424 1056.3880 1073.4162 Red. masses -- 3.3150 2.6573 2.6278 Frc consts -- 2.0863 1.7471 1.7839 IR Inten -- 69.3205 40.4000 96.1849 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 -0.00 0.00 -0.01 -0.00 0.01 -0.00 -0.00 0.00 2 9 0.00 -0.00 -0.00 -0.02 0.01 0.01 -0.01 0.00 0.00 3 9 0.01 -0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 4 8 -0.03 0.01 -0.01 -0.06 0.03 -0.03 0.01 -0.01 0.00 5 7 0.01 0.02 -0.05 -0.02 -0.01 -0.01 -0.01 -0.00 0.00 6 7 0.10 -0.12 0.20 -0.02 0.03 -0.05 -0.00 0.01 -0.01 7 7 -0.03 0.02 -0.04 0.02 0.00 0.01 0.00 0.00 0.00 8 7 -0.03 0.00 0.01 0.01 0.01 -0.04 -0.16 0.00 0.13 9 7 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.01 0.00 -0.00 10 6 -0.05 -0.05 0.01 0.02 0.03 -0.01 0.01 0.01 -0.00 11 6 -0.00 0.13 -0.14 0.01 -0.07 0.08 0.00 -0.02 0.02 12 6 -0.03 -0.06 0.07 -0.02 0.04 -0.08 0.01 -0.02 -0.04 13 6 0.12 0.09 -0.02 0.14 0.01 0.10 -0.00 0.09 0.05 14 6 -0.02 -0.04 -0.04 -0.03 -0.02 -0.05 -0.01 -0.08 -0.02 15 6 -0.04 -0.01 0.07 -0.03 -0.02 0.08 -0.03 0.03 0.02 16 6 0.04 0.01 -0.06 0.04 0.01 -0.09 0.14 0.01 -0.10 17 6 0.02 -0.00 -0.01 -0.01 -0.00 0.02 0.08 -0.00 -0.05 18 6 0.01 -0.01 0.03 0.02 -0.03 0.07 -0.05 0.03 -0.06 19 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 20 6 0.01 -0.01 0.01 0.05 -0.03 0.05 -0.07 0.05 -0.07 21 6 0.06 -0.02 -0.07 0.03 -0.01 -0.03 -0.03 0.01 0.03 22 6 -0.05 0.01 0.06 -0.01 0.01 -0.03 0.01 -0.01 0.04 23 6 -0.01 0.01 -0.01 -0.01 0.00 -0.01 0.01 -0.01 0.01 24 6 0.05 -0.01 -0.06 -0.02 0.01 -0.01 0.05 -0.02 0.00 25 6 -0.05 0.01 0.08 -0.02 0.00 0.03 0.01 0.00 -0.04 26 6 -0.02 -0.03 -0.03 0.02 -0.07 0.10 -0.00 -0.03 0.04 27 6 0.01 0.01 0.04 -0.06 0.06 -0.06 -0.01 0.02 -0.02 28 6 -0.01 -0.00 0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 29 6 -0.01 0.01 -0.03 0.02 -0.04 0.08 0.01 -0.02 0.03 30 6 0.00 -0.00 0.01 -0.05 0.05 -0.06 -0.01 0.02 -0.02 31 6 0.00 0.01 0.01 0.04 -0.02 -0.00 0.01 -0.00 0.00 32 1 0.02 0.20 -0.19 -0.00 -0.04 0.05 -0.00 -0.01 0.01 33 1 0.11 0.27 -0.19 -0.06 -0.16 0.11 -0.01 -0.03 0.03 34 1 -0.14 0.05 -0.01 0.05 -0.03 -0.03 0.07 -0.07 -0.02 35 1 -0.05 -0.07 -0.04 0.02 0.00 -0.18 -0.15 -0.16 0.26 36 1 -0.01 0.01 -0.02 -0.24 0.11 -0.09 0.65 -0.29 0.22 37 1 0.02 0.03 -0.22 0.00 0.03 -0.13 0.02 -0.06 0.19 38 1 -0.18 0.08 0.04 -0.08 0.04 -0.04 0.05 -0.03 0.05 39 1 0.01 0.04 -0.19 -0.05 0.03 -0.07 0.08 -0.05 0.08 40 1 -0.21 0.08 0.06 -0.11 0.05 0.02 0.10 -0.05 -0.03 41 1 -0.10 -0.09 0.09 0.07 0.02 -0.33 0.05 -0.01 -0.18 42 1 0.01 0.04 -0.03 0.25 -0.16 0.08 0.08 -0.04 0.03 43 1 -0.05 -0.03 0.08 0.02 0.04 -0.19 0.02 0.01 -0.09 44 1 -0.06 -0.21 -0.19 -0.17 -0.09 0.12 -0.03 -0.06 -0.01 45 1 -0.20 0.06 0.09 0.25 -0.08 -0.08 0.03 -0.04 -0.04 46 1 0.07 0.10 -0.07 0.06 0.05 -0.13 0.03 0.14 0.13 47 1 -0.01 -0.16 -0.23 -0.02 -0.15 -0.25 0.03 -0.06 0.00 48 1 0.08 0.29 0.15 0.06 0.35 0.18 0.06 -0.02 0.00 79 80 81 A A A Frequencies -- 1096.6033 1111.2546 1123.1004 Red. masses -- 3.2364 2.1363 1.9291 Frc consts -- 2.2931 1.5543 1.4337 IR Inten -- 59.8202 12.9476 3.1552 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 -0.00 -0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 2 9 -0.02 0.01 0.00 -0.02 0.01 0.01 -0.01 0.01 0.00 3 9 0.02 -0.00 -0.01 0.01 -0.00 -0.01 0.01 -0.00 -0.01 4 8 -0.05 0.03 -0.02 0.02 0.00 0.01 0.05 -0.03 0.01 5 7 0.01 -0.01 -0.01 0.02 -0.01 0.02 0.03 -0.01 0.04 6 7 -0.00 -0.01 0.01 -0.00 -0.00 -0.00 -0.01 0.01 -0.01 7 7 0.00 0.00 0.00 -0.01 -0.00 -0.00 -0.01 -0.00 -0.00 8 7 0.08 -0.04 0.03 0.01 -0.02 0.06 -0.04 0.04 -0.07 9 7 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 10 6 -0.00 -0.00 -0.00 -0.01 -0.01 0.00 -0.01 -0.01 0.01 11 6 -0.00 0.00 -0.00 -0.00 0.03 -0.04 0.00 0.04 -0.05 12 6 -0.02 0.03 0.05 -0.00 0.00 0.05 0.01 -0.04 0.02 13 6 0.19 -0.00 -0.07 -0.04 -0.07 -0.10 -0.10 0.07 -0.06 14 6 -0.05 -0.17 -0.08 -0.02 0.17 0.00 0.05 -0.05 0.08 15 6 0.01 0.14 -0.03 0.04 -0.10 0.03 -0.02 0.02 -0.04 16 6 -0.11 0.01 0.19 -0.02 -0.04 0.02 0.04 0.02 -0.06 17 6 -0.02 0.01 -0.02 0.01 0.01 -0.04 -0.01 -0.01 0.05 18 6 -0.01 0.01 -0.05 -0.02 0.01 -0.01 0.02 -0.01 0.01 19 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 20 6 -0.05 0.03 -0.03 -0.04 0.03 -0.02 0.05 -0.03 0.02 21 6 -0.01 0.00 0.00 -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 -0.01 23 6 0.00 -0.00 0.01 -0.00 -0.00 0.01 0.00 0.00 -0.02 24 6 0.02 -0.01 -0.00 0.03 -0.01 -0.00 -0.04 0.02 0.00 25 6 0.01 -0.00 -0.02 0.00 0.00 -0.02 -0.00 -0.00 0.03 26 6 0.02 -0.05 0.03 0.03 -0.01 0.04 0.01 -0.01 0.05 27 6 -0.06 0.05 -0.01 -0.06 0.04 -0.03 -0.03 0.03 -0.04 28 6 -0.02 0.00 0.02 -0.02 0.00 0.02 -0.02 0.01 0.02 29 6 0.03 -0.02 0.01 0.04 -0.03 0.02 0.03 -0.02 0.02 30 6 -0.05 0.04 -0.02 -0.05 0.03 -0.01 -0.04 0.02 -0.01 31 6 0.04 -0.02 0.01 0.05 -0.03 0.00 0.04 -0.03 0.01 32 1 -0.00 0.01 -0.01 -0.01 -0.01 0.00 -0.01 -0.04 0.02 33 1 -0.00 -0.00 -0.01 0.04 0.08 -0.06 0.06 0.11 -0.07 34 1 -0.22 0.10 -0.01 -0.04 0.03 0.01 -0.10 0.03 0.02 35 1 0.02 -0.10 -0.18 -0.00 0.13 -0.20 -0.06 -0.09 0.38 36 1 0.09 -0.06 0.03 0.26 -0.09 0.08 -0.30 0.12 -0.09 37 1 0.01 -0.02 0.07 0.03 -0.03 0.09 -0.05 0.05 -0.13 38 1 0.03 -0.02 0.03 -0.03 0.01 0.01 0.07 -0.03 0.00 39 1 0.04 -0.02 0.03 0.05 -0.04 0.06 -0.07 0.05 -0.10 40 1 0.08 -0.04 -0.01 0.02 -0.00 -0.02 0.00 -0.01 0.03 41 1 -0.05 0.02 -0.08 0.02 0.07 -0.14 0.11 0.04 -0.28 42 1 0.40 -0.22 -0.00 0.44 -0.25 0.00 0.41 -0.24 0.01 43 1 -0.15 0.03 0.14 -0.17 0.03 0.20 -0.14 0.02 0.16 44 1 -0.05 -0.03 -0.02 0.11 0.14 0.00 0.15 0.15 -0.01 45 1 -0.02 -0.01 0.03 -0.14 -0.06 0.01 -0.20 -0.15 -0.04 46 1 -0.07 0.12 0.30 -0.01 -0.25 -0.34 0.00 0.10 0.17 47 1 0.07 0.16 0.31 -0.09 0.05 -0.17 0.05 -0.03 0.10 48 1 -0.05 -0.37 -0.17 -0.08 0.27 0.13 0.04 -0.18 -0.10 82 83 84 A A A Frequencies -- 1141.1229 1143.2895 1162.2708 Red. masses -- 1.4179 1.5401 2.0390 Frc consts -- 1.0878 1.1861 1.6229 IR Inten -- 30.7049 107.9432 48.5208 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 2 9 -0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 3 9 -0.01 0.00 0.00 -0.04 0.01 0.02 -0.01 0.00 0.01 4 8 -0.01 0.01 -0.00 -0.01 0.01 0.00 0.00 -0.01 -0.00 5 7 -0.01 0.00 -0.01 -0.02 0.01 -0.03 0.05 0.03 -0.01 6 7 0.00 -0.00 0.00 0.01 -0.01 0.01 0.03 0.02 0.00 7 7 0.00 0.00 0.00 0.01 0.00 0.00 -0.02 0.08 -0.09 8 7 -0.01 -0.01 0.03 -0.03 0.01 -0.02 0.01 -0.01 0.01 9 7 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 10 6 0.00 0.00 -0.00 0.00 0.01 -0.01 0.11 -0.08 0.16 11 6 0.00 -0.01 0.01 0.00 -0.03 0.04 -0.09 0.03 -0.09 12 6 -0.00 0.01 -0.00 0.00 0.01 -0.01 -0.04 -0.03 -0.01 13 6 0.01 -0.02 0.01 0.01 -0.02 0.06 -0.02 0.03 0.03 14 6 -0.02 0.02 -0.01 -0.02 -0.00 0.03 0.02 -0.00 -0.02 15 6 0.01 -0.01 0.01 0.02 0.00 -0.01 -0.02 -0.00 0.01 16 6 0.01 -0.01 0.00 0.04 0.01 -0.04 -0.02 -0.00 0.02 17 6 0.00 -0.00 0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 18 6 0.01 0.01 -0.02 -0.00 -0.00 0.01 0.00 0.00 -0.00 19 6 -0.01 0.00 0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.00 20 6 0.02 0.00 -0.06 0.01 -0.01 0.02 -0.01 0.00 -0.00 21 6 -0.07 0.04 -0.01 0.02 -0.01 0.00 -0.00 0.00 -0.00 22 6 0.02 -0.02 0.08 -0.00 0.01 -0.02 0.00 -0.00 0.00 23 6 0.04 -0.01 -0.04 -0.01 0.00 0.01 0.00 -0.00 0.00 24 6 -0.06 0.03 -0.02 0.00 -0.00 0.00 0.00 -0.00 -0.00 25 6 0.03 -0.03 0.07 -0.01 0.00 -0.01 0.00 0.00 -0.00 26 6 0.01 0.00 -0.02 0.02 0.02 -0.10 0.00 -0.00 -0.00 27 6 -0.00 0.00 -0.00 -0.00 0.01 -0.03 -0.00 0.00 -0.01 28 6 0.01 -0.01 -0.01 0.07 -0.03 -0.04 0.02 -0.01 -0.01 29 6 0.01 -0.00 -0.01 0.04 -0.01 -0.04 0.00 -0.00 0.00 30 6 -0.01 0.00 0.01 -0.05 0.01 0.04 -0.00 0.00 -0.00 31 6 0.00 -0.00 -0.00 0.01 -0.01 -0.01 0.02 -0.01 -0.01 32 1 0.00 0.01 -0.01 0.01 0.03 -0.02 -0.01 -0.50 0.51 33 1 -0.01 -0.02 0.02 -0.04 -0.08 0.05 -0.48 -0.35 0.04 34 1 0.05 -0.02 -0.00 0.13 -0.05 -0.01 0.03 -0.01 0.00 35 1 -0.02 0.01 -0.04 -0.06 -0.04 0.11 0.05 0.02 -0.07 36 1 -0.02 0.02 -0.00 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 37 1 -0.18 0.13 -0.33 0.03 -0.02 0.04 0.00 -0.00 0.01 38 1 0.38 -0.21 0.14 -0.07 0.04 -0.03 -0.00 0.00 0.00 39 1 -0.19 0.18 -0.43 0.03 -0.03 0.07 0.00 -0.00 0.00 40 1 0.46 -0.25 0.14 -0.11 0.06 -0.02 0.01 -0.00 -0.00 41 1 -0.06 0.00 0.10 -0.26 0.01 0.41 -0.05 -0.00 0.07 42 1 0.02 -0.01 -0.01 0.32 -0.16 -0.05 -0.02 0.01 0.00 43 1 -0.05 0.00 0.08 -0.34 0.01 0.54 -0.03 0.00 0.05 44 1 -0.03 -0.04 -0.01 -0.09 -0.13 -0.02 -0.05 -0.03 0.01 45 1 0.04 0.04 0.01 0.14 0.15 0.05 -0.04 -0.06 -0.03 46 1 -0.00 -0.04 -0.05 -0.03 -0.05 0.01 0.03 0.06 0.01 47 1 -0.02 0.01 -0.02 -0.00 0.06 0.06 0.01 -0.06 -0.05 48 1 -0.01 0.04 0.02 -0.03 -0.05 -0.03 0.04 0.03 0.02 85 86 87 A A A Frequencies -- 1169.4747 1182.7029 1199.1364 Red. masses -- 2.7408 2.3567 1.4439 Frc consts -- 2.2086 1.9422 1.2233 IR Inten -- 32.3053 198.1455 23.5651 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 2 9 0.02 -0.01 -0.01 -0.07 0.03 0.04 0.00 -0.00 -0.00 3 9 0.03 -0.01 -0.02 -0.03 0.01 0.02 -0.00 0.00 0.00 4 8 -0.03 0.04 -0.01 -0.01 0.01 -0.01 -0.00 -0.00 0.00 5 7 -0.01 0.01 -0.04 0.03 -0.02 0.04 0.00 -0.00 0.00 6 7 0.02 -0.01 0.02 -0.01 0.01 -0.01 -0.00 0.00 -0.00 7 7 0.01 0.03 -0.02 -0.01 -0.01 0.00 -0.00 -0.00 -0.00 8 7 -0.07 0.03 -0.02 -0.02 0.01 -0.01 0.01 -0.00 0.01 9 7 0.00 -0.00 0.00 0.00 -0.00 0.00 0.03 -0.02 0.03 10 6 0.03 -0.02 0.04 -0.01 -0.00 -0.01 -0.00 -0.00 -0.00 11 6 -0.03 -0.01 -0.00 0.01 0.03 -0.03 0.00 0.00 -0.00 12 6 -0.03 0.04 0.05 -0.02 0.02 0.02 -0.00 -0.00 -0.00 13 6 0.15 -0.14 -0.11 0.04 -0.02 -0.04 -0.00 0.00 0.00 14 6 -0.11 0.03 0.12 -0.03 -0.01 0.04 0.00 -0.00 -0.00 15 6 0.10 -0.01 -0.05 0.03 0.00 -0.02 -0.00 0.00 0.00 16 6 0.09 0.01 -0.09 0.03 0.00 -0.03 -0.01 -0.00 0.01 17 6 0.00 -0.00 0.01 -0.00 -0.00 0.00 -0.02 0.01 -0.01 18 6 -0.01 -0.00 0.02 -0.00 -0.00 0.00 -0.03 0.02 -0.02 19 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.02 -0.01 0.02 20 6 0.03 -0.02 0.02 0.01 -0.01 0.01 0.03 -0.02 0.02 21 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.02 -0.00 -0.05 22 6 -0.00 0.00 -0.01 -0.00 0.00 -0.00 0.03 -0.01 -0.01 23 6 -0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.10 0.07 -0.09 24 6 -0.01 0.01 0.00 -0.00 0.00 0.00 -0.02 0.00 0.03 25 6 -0.00 -0.00 0.01 -0.00 0.00 0.00 -0.02 0.00 0.04 26 6 0.01 0.01 0.02 0.06 -0.05 0.06 -0.00 0.00 -0.00 27 6 -0.00 -0.01 0.03 -0.07 0.04 0.00 0.00 -0.00 -0.00 28 6 -0.07 0.02 0.05 0.09 -0.03 -0.06 -0.00 0.00 -0.00 29 6 -0.01 0.01 -0.01 -0.03 -0.00 0.06 0.00 -0.00 -0.00 30 6 0.01 -0.01 0.00 -0.01 0.03 -0.07 -0.00 -0.00 0.00 31 6 -0.07 0.02 0.04 0.19 -0.08 -0.08 -0.00 0.00 0.00 32 1 0.01 -0.10 0.12 -0.01 -0.00 -0.01 -0.00 -0.00 0.00 33 1 -0.17 -0.17 0.04 0.07 0.10 -0.06 0.01 0.01 -0.00 34 1 -0.12 0.05 -0.01 -0.02 0.02 -0.00 0.01 -0.00 -0.00 35 1 -0.26 -0.08 0.39 -0.05 0.00 0.13 0.02 0.01 -0.03 36 1 0.01 -0.01 0.01 -0.01 0.00 0.00 0.18 -0.08 0.09 37 1 -0.01 0.01 -0.04 -0.00 0.00 -0.01 -0.08 0.10 -0.37 38 1 0.01 -0.00 -0.01 0.01 -0.00 -0.00 0.56 -0.28 0.06 39 1 -0.02 0.01 -0.01 -0.00 -0.00 0.01 0.11 -0.15 0.49 40 1 -0.05 0.02 0.00 -0.03 0.01 0.00 -0.29 0.14 0.01 41 1 0.11 0.01 -0.14 -0.36 0.05 0.49 0.00 -0.00 -0.00 42 1 0.01 -0.00 -0.01 -0.50 0.25 0.08 0.01 -0.00 -0.00 43 1 0.15 -0.00 -0.22 0.06 0.03 -0.19 -0.00 -0.00 0.01 44 1 -0.11 -0.11 -0.05 0.06 0.12 0.04 0.00 0.01 0.01 45 1 0.06 0.15 0.10 -0.09 -0.21 -0.06 -0.01 -0.02 -0.01 46 1 -0.14 -0.32 -0.06 -0.04 -0.09 0.01 0.00 0.01 0.00 47 1 -0.04 0.30 0.23 -0.00 0.08 0.08 0.00 -0.01 -0.00 48 1 -0.20 -0.16 -0.09 -0.06 -0.06 -0.03 0.00 0.00 0.00 88 89 90 A A A Frequencies -- 1212.4949 1220.5203 1232.2789 Red. masses -- 2.2439 2.1400 2.0665 Frc consts -- 1.9436 1.8782 1.8489 IR Inten -- 45.8503 2.3500 1.5960 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 -0.00 0.01 -0.01 0.00 -0.01 0.00 -0.00 2 9 -0.05 0.02 0.03 -0.01 0.00 0.01 0.00 -0.00 -0.00 3 9 0.02 -0.01 -0.01 0.01 -0.00 -0.00 -0.00 0.00 0.00 4 8 0.04 -0.01 0.01 0.01 -0.01 0.00 -0.01 0.00 0.00 5 7 -0.09 0.05 -0.11 -0.02 0.01 -0.02 0.00 -0.00 0.00 6 7 0.03 -0.02 0.04 0.00 -0.01 0.01 -0.00 0.00 -0.00 7 7 0.04 0.02 0.01 0.01 0.00 0.00 -0.00 -0.00 -0.00 8 7 -0.00 -0.00 0.01 0.02 0.01 -0.04 -0.02 -0.01 0.03 9 7 -0.01 0.00 -0.00 0.04 -0.02 0.03 0.05 -0.03 0.04 10 6 0.02 0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 11 6 -0.01 -0.07 0.07 -0.00 -0.01 0.01 0.00 0.00 -0.00 12 6 0.05 -0.01 0.05 0.01 -0.01 0.01 -0.00 0.00 -0.00 13 6 -0.09 0.04 -0.09 -0.03 0.02 -0.02 0.01 -0.01 0.00 14 6 0.04 0.02 -0.01 0.02 -0.01 0.02 -0.01 0.01 -0.01 15 6 -0.02 -0.01 0.00 -0.01 0.00 -0.01 0.00 -0.00 0.00 16 6 -0.01 -0.01 0.02 -0.02 0.01 0.00 0.02 -0.00 -0.00 17 6 0.02 -0.01 0.02 -0.09 0.05 -0.05 0.07 -0.04 0.04 18 6 0.02 -0.00 -0.01 -0.06 0.01 0.03 0.05 -0.01 -0.01 19 6 -0.00 0.00 -0.00 0.02 -0.01 0.01 0.02 -0.01 0.02 20 6 -0.02 0.02 -0.03 0.07 -0.05 0.10 -0.08 0.05 -0.09 21 6 -0.01 0.01 -0.01 0.07 -0.04 0.02 0.06 -0.03 0.02 22 6 0.01 -0.01 0.02 -0.04 0.03 -0.06 -0.03 0.02 0.01 23 6 0.01 -0.01 0.01 -0.11 0.07 -0.08 -0.14 0.09 -0.13 24 6 0.02 -0.01 0.01 -0.06 0.04 -0.05 0.02 -0.00 -0.03 25 6 -0.02 0.01 -0.01 0.06 -0.04 0.06 -0.01 -0.01 0.05 26 6 -0.01 -0.00 0.01 -0.01 0.01 -0.00 0.01 -0.01 0.00 27 6 -0.04 0.02 -0.00 -0.01 0.00 -0.00 -0.00 -0.00 0.00 28 6 -0.03 0.00 0.04 -0.01 0.00 0.01 0.00 0.00 -0.00 29 6 -0.03 -0.00 0.05 -0.01 -0.00 0.01 0.00 0.00 -0.00 30 6 0.04 -0.01 -0.03 0.01 -0.01 -0.01 -0.01 0.00 0.00 31 6 0.12 -0.05 -0.07 0.03 -0.01 -0.02 -0.01 0.00 0.01 32 1 0.05 0.11 -0.08 0.01 0.03 -0.02 -0.00 -0.00 0.00 33 1 -0.20 -0.28 0.14 -0.05 -0.06 0.03 0.01 0.01 -0.00 34 1 -0.27 0.11 0.01 -0.10 0.05 0.01 0.05 -0.02 -0.00 35 1 -0.03 -0.06 0.04 0.04 0.01 -0.03 -0.05 -0.02 0.04 36 1 -0.17 0.09 -0.08 0.52 -0.25 0.25 -0.48 0.22 -0.24 37 1 -0.02 0.02 -0.04 0.14 -0.10 0.21 0.22 -0.19 0.50 38 1 0.09 -0.05 0.03 -0.24 0.14 -0.10 0.04 -0.03 0.02 39 1 0.05 -0.04 0.10 -0.14 0.12 -0.27 0.08 -0.07 0.18 40 1 -0.09 0.04 -0.02 0.36 -0.20 0.12 0.36 -0.20 0.11 41 1 0.05 0.03 -0.15 0.03 0.01 -0.07 -0.02 -0.00 0.04 42 1 -0.13 0.05 0.06 -0.03 0.01 0.02 0.02 -0.01 -0.01 43 1 -0.02 -0.02 0.08 -0.02 -0.01 0.06 0.02 0.00 -0.04 44 1 -0.11 -0.35 -0.25 -0.01 -0.07 -0.06 -0.00 0.01 0.01 45 1 0.17 0.48 0.21 0.03 0.10 0.04 -0.00 -0.02 -0.01 46 1 0.03 0.05 0.01 0.00 0.03 0.03 0.00 -0.01 -0.02 47 1 0.00 -0.05 -0.04 0.01 -0.02 0.01 -0.01 0.01 -0.01 48 1 0.04 0.01 0.01 0.02 -0.02 -0.01 -0.00 0.02 0.01 91 92 93 A A A Frequencies -- 1236.4547 1254.9256 1263.4716 Red. masses -- 1.7018 5.1010 1.5608 Frc consts -- 1.5329 4.7330 1.4680 IR Inten -- 28.5645 6.9035 50.9152 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 2 9 -0.00 0.00 0.00 0.07 -0.02 -0.05 0.00 -0.00 0.01 3 9 0.00 -0.00 -0.00 -0.10 0.03 0.06 -0.03 0.01 0.01 4 8 0.00 0.00 -0.00 0.04 -0.00 -0.01 -0.00 0.00 -0.00 5 7 -0.12 -0.06 -0.02 -0.07 0.01 -0.06 0.02 -0.01 0.01 6 7 0.10 0.05 0.02 0.02 -0.01 0.02 -0.00 0.00 -0.00 7 7 -0.06 0.03 -0.08 0.03 0.02 0.00 -0.01 -0.00 -0.00 8 7 0.00 -0.00 -0.00 0.01 -0.00 -0.01 -0.00 -0.00 0.00 9 7 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 10 6 -0.02 -0.03 0.02 0.01 0.00 0.00 -0.00 -0.00 -0.00 11 6 0.02 -0.04 0.06 -0.01 -0.03 0.03 0.00 0.01 -0.01 12 6 0.06 0.04 -0.00 0.04 -0.01 0.03 -0.01 0.01 -0.00 13 6 -0.00 -0.00 -0.01 -0.05 0.03 -0.13 0.04 -0.02 -0.01 14 6 -0.00 -0.00 -0.00 0.04 0.03 -0.01 -0.03 -0.01 0.00 15 6 -0.00 0.00 0.00 -0.02 -0.01 -0.00 0.02 0.00 -0.00 16 6 -0.00 -0.00 0.00 -0.02 -0.01 0.02 0.01 0.00 -0.01 17 6 -0.00 0.00 -0.00 -0.01 0.01 -0.00 0.01 -0.00 0.00 18 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 19 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 20 6 -0.00 0.00 0.00 0.00 -0.00 0.01 -0.01 0.01 -0.01 21 6 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 22 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 23 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 24 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 25 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 26 6 0.00 0.00 -0.00 -0.02 -0.07 0.24 -0.10 0.04 0.06 27 6 -0.00 0.00 0.00 0.05 -0.03 -0.01 0.02 -0.02 0.02 28 6 -0.01 0.00 0.00 0.25 -0.09 -0.16 0.12 -0.07 0.00 29 6 -0.00 -0.00 0.00 0.05 0.01 -0.10 0.04 -0.02 -0.01 30 6 0.00 -0.00 0.00 -0.16 0.11 -0.05 -0.00 0.01 -0.02 31 6 0.01 -0.00 -0.01 -0.13 -0.00 0.23 -0.01 0.03 -0.07 32 1 -0.16 -0.48 0.39 0.02 0.03 -0.02 -0.01 -0.01 0.01 33 1 0.53 0.47 -0.13 -0.06 -0.08 0.05 0.02 0.03 -0.01 34 1 -0.03 0.01 0.00 -0.38 0.15 -0.00 -0.13 0.05 0.00 35 1 -0.01 -0.01 -0.00 -0.09 -0.13 0.05 0.05 0.09 -0.00 36 1 0.00 -0.00 0.00 0.05 -0.02 0.03 -0.02 0.01 -0.01 37 1 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.00 -0.00 0.01 38 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.02 -0.01 0.01 39 1 -0.00 0.00 -0.00 -0.01 0.01 -0.02 0.01 -0.01 0.02 40 1 0.00 -0.00 0.00 0.00 -0.01 0.00 0.02 -0.01 0.00 41 1 0.00 0.00 -0.01 -0.07 -0.03 0.23 0.33 -0.02 -0.50 42 1 -0.01 0.00 0.01 0.07 0.01 -0.13 -0.37 0.21 0.00 43 1 -0.00 -0.00 0.01 0.08 0.13 -0.51 -0.32 0.00 0.51 44 1 0.02 -0.01 -0.01 0.03 -0.07 -0.10 -0.01 0.02 0.02 45 1 0.06 0.10 0.02 -0.02 0.19 0.08 0.01 -0.05 -0.02 46 1 -0.00 0.00 0.00 0.03 0.05 0.00 -0.02 -0.05 -0.01 47 1 0.00 0.00 0.00 0.00 -0.04 -0.02 -0.00 0.04 0.02 48 1 0.00 -0.00 -0.00 0.05 0.01 0.00 -0.03 -0.00 -0.00 94 95 96 A A A Frequencies -- 1299.0965 1307.4307 1321.6182 Red. masses -- 4.6901 3.0528 1.6316 Frc consts -- 4.6636 3.0746 1.6791 IR Inten -- 24.1830 51.4734 4.5735 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 2 9 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 3 9 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 4 8 0.01 -0.00 -0.01 -0.00 -0.00 -0.00 0.01 -0.01 -0.01 5 7 0.00 0.00 0.00 -0.11 -0.06 -0.00 -0.03 0.01 -0.01 6 7 -0.00 -0.00 -0.00 -0.15 -0.09 -0.01 0.02 0.00 0.01 7 7 -0.00 0.00 -0.00 -0.08 0.09 -0.15 0.02 0.00 0.01 8 7 0.02 0.04 -0.14 -0.00 -0.00 0.00 0.00 0.00 -0.00 9 7 -0.01 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 10 6 0.00 -0.00 0.00 0.23 -0.02 0.17 -0.01 0.00 -0.01 11 6 0.00 0.00 -0.00 0.05 -0.01 0.04 -0.02 -0.01 -0.00 12 6 -0.00 -0.01 -0.01 0.05 0.01 -0.00 0.00 -0.03 -0.02 13 6 -0.01 0.01 0.01 0.01 0.01 0.01 -0.01 0.05 0.02 14 6 -0.00 -0.02 0.04 -0.01 -0.02 -0.00 -0.08 -0.08 -0.04 15 6 0.01 0.00 -0.01 0.01 0.00 0.00 0.06 -0.01 0.02 16 6 -0.02 0.02 -0.02 0.00 0.00 -0.00 0.01 0.01 -0.00 17 6 0.14 -0.02 -0.05 -0.00 -0.00 0.00 0.00 0.00 -0.01 18 6 -0.09 -0.08 0.29 0.00 0.00 -0.00 -0.00 -0.01 0.02 19 6 0.01 -0.00 -0.02 -0.00 0.00 0.00 -0.00 0.00 0.00 20 6 -0.27 0.11 0.14 0.00 -0.00 -0.00 0.02 -0.00 -0.03 21 6 -0.00 0.03 -0.15 -0.00 -0.00 0.00 0.00 -0.01 0.02 22 6 0.11 -0.06 0.02 -0.00 0.00 0.00 -0.02 0.01 0.01 23 6 -0.08 0.02 0.12 0.00 -0.00 -0.00 0.03 -0.01 -0.04 24 6 0.05 -0.00 -0.12 -0.00 -0.00 0.00 0.00 -0.01 0.03 25 6 0.06 -0.02 -0.05 -0.00 0.00 0.00 -0.03 0.01 0.00 26 6 -0.00 0.01 -0.01 0.00 -0.00 -0.00 -0.06 0.03 -0.01 27 6 0.01 -0.00 -0.02 -0.00 0.00 0.00 0.04 -0.00 -0.06 28 6 -0.01 0.00 0.00 -0.00 0.00 -0.00 0.01 -0.02 0.03 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 -0.03 31 6 0.01 -0.01 0.01 -0.00 0.00 -0.01 0.03 -0.03 0.06 32 1 0.01 0.01 -0.00 0.45 0.61 -0.33 -0.02 -0.03 0.01 33 1 0.01 0.01 -0.00 0.21 0.16 -0.01 -0.04 -0.02 0.00 34 1 -0.13 0.07 0.02 0.02 -0.01 -0.00 -0.18 0.08 0.01 35 1 0.08 0.06 -0.02 0.05 0.08 0.02 0.43 0.69 0.25 36 1 0.13 -0.01 -0.07 -0.00 -0.00 -0.00 0.02 -0.01 0.00 37 1 -0.07 0.10 -0.38 0.00 -0.00 0.00 -0.01 0.01 -0.01 38 1 0.08 -0.04 0.02 -0.00 -0.00 0.00 -0.03 0.01 0.01 39 1 0.16 -0.12 0.21 -0.00 0.00 -0.00 0.01 -0.01 0.05 40 1 0.53 -0.25 0.01 -0.00 0.00 0.00 0.03 -0.02 0.01 41 1 -0.04 0.00 0.07 0.00 -0.00 -0.00 -0.05 -0.01 0.08 42 1 0.07 -0.04 -0.00 -0.01 0.01 0.00 0.12 -0.06 -0.01 43 1 0.03 -0.00 -0.05 -0.00 -0.00 0.01 0.03 -0.00 -0.05 44 1 0.01 0.02 0.02 0.16 0.18 0.06 0.12 0.17 0.09 45 1 0.01 0.03 0.01 -0.01 -0.00 -0.01 -0.01 0.07 0.01 46 1 -0.02 -0.01 0.05 -0.01 -0.02 -0.01 -0.04 -0.17 -0.08 47 1 0.01 0.01 0.04 -0.00 0.01 0.00 -0.03 0.13 0.00 48 1 -0.02 -0.02 -0.02 -0.02 0.00 0.00 -0.14 0.05 0.05 97 98 99 A A A Frequencies -- 1326.0149 1329.9219 1339.6281 Red. masses -- 2.6521 4.5528 2.5797 Frc consts -- 2.7475 4.7444 2.7276 IR Inten -- 10.1004 2.4113 4.8792 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 0.01 0.01 0.03 -0.00 -0.01 5 7 -0.03 0.00 -0.01 0.13 0.01 0.07 0.16 0.04 0.06 6 7 0.01 -0.00 0.01 -0.05 0.01 -0.04 -0.03 0.02 -0.05 7 7 0.02 0.00 0.01 -0.12 -0.03 -0.05 -0.14 -0.04 -0.06 8 7 -0.01 -0.02 0.06 -0.00 -0.01 0.02 0.00 0.00 -0.01 9 7 -0.00 0.00 0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 10 6 -0.00 0.00 -0.01 -0.00 -0.03 0.03 -0.03 -0.05 0.03 11 6 -0.02 -0.01 -0.00 0.09 0.03 0.03 0.12 0.03 0.05 12 6 0.01 -0.01 -0.00 -0.05 0.02 -0.01 -0.07 -0.03 -0.02 13 6 -0.00 0.02 0.00 0.02 -0.05 -0.00 -0.05 0.03 -0.01 14 6 -0.03 -0.03 -0.03 0.03 0.05 0.03 -0.02 -0.02 -0.04 15 6 0.02 -0.01 0.02 -0.03 0.01 -0.02 0.03 -0.01 0.02 16 6 0.00 0.00 -0.01 0.01 -0.00 -0.01 -0.00 -0.00 0.02 17 6 -0.02 -0.01 0.04 -0.01 -0.00 0.01 -0.00 0.00 -0.00 18 6 0.04 0.03 -0.12 0.01 0.01 -0.02 -0.00 -0.00 0.01 19 6 0.02 -0.00 -0.02 0.00 -0.00 -0.00 0.00 -0.00 -0.00 20 6 -0.02 -0.01 0.07 0.01 -0.00 -0.00 0.01 0.00 -0.02 21 6 -0.02 0.03 -0.10 -0.01 0.01 -0.02 -0.00 0.00 -0.00 22 6 0.09 -0.04 -0.03 0.01 -0.00 -0.01 -0.01 0.00 -0.00 23 6 -0.16 0.04 0.19 -0.03 0.01 0.04 -0.00 0.00 0.00 24 6 -0.01 0.02 -0.09 -0.00 0.00 -0.01 0.00 -0.00 0.01 25 6 0.13 -0.06 0.01 0.02 -0.01 0.00 -0.00 0.00 0.00 26 6 0.00 -0.00 0.00 -0.18 0.11 -0.03 0.06 -0.05 0.02 27 6 -0.00 0.00 0.00 0.10 0.01 -0.17 -0.03 -0.01 0.07 28 6 -0.00 0.00 -0.00 0.06 -0.09 0.16 -0.02 0.04 -0.08 29 6 0.00 -0.00 -0.00 -0.16 0.09 -0.01 0.06 -0.03 0.00 30 6 -0.00 -0.00 0.00 0.08 0.01 -0.15 -0.04 -0.00 0.07 31 6 -0.00 0.00 -0.00 0.09 -0.11 0.18 -0.03 0.03 -0.06 32 1 -0.00 -0.01 0.00 0.01 0.03 -0.01 -0.03 0.00 -0.01 33 1 -0.03 -0.02 0.00 0.17 0.10 0.01 0.16 0.05 0.06 34 1 0.02 -0.01 -0.01 -0.06 0.02 0.01 -0.30 0.13 0.00 35 1 0.11 0.24 0.19 -0.19 -0.33 -0.21 0.15 0.30 0.26 36 1 -0.15 0.05 -0.03 -0.03 0.01 -0.00 0.02 -0.01 0.00 37 1 0.13 -0.12 0.35 0.04 -0.04 0.12 0.02 -0.02 0.05 38 1 0.31 -0.15 0.00 0.10 -0.05 0.01 0.05 -0.03 0.01 39 1 -0.11 0.14 -0.43 -0.03 0.04 -0.12 -0.01 0.02 -0.05 40 1 -0.38 0.19 -0.07 -0.12 0.06 -0.02 -0.04 0.02 -0.00 41 1 0.00 -0.00 -0.00 -0.06 0.01 0.09 0.01 -0.01 0.01 42 1 -0.00 0.00 0.00 0.16 -0.08 -0.03 0.01 -0.01 0.01 43 1 0.00 -0.00 -0.00 -0.02 0.01 0.01 0.05 -0.00 -0.08 44 1 0.07 0.09 0.03 -0.32 -0.38 -0.11 -0.32 -0.41 -0.10 45 1 -0.04 -0.01 -0.01 0.21 0.13 0.05 0.28 0.37 0.14 46 1 -0.01 -0.07 -0.06 0.01 0.07 0.06 -0.00 -0.07 -0.07 47 1 -0.02 0.05 -0.02 0.02 -0.06 0.01 -0.03 0.06 -0.03 48 1 -0.05 0.03 0.03 0.05 -0.02 -0.03 -0.05 0.03 0.03 100 101 102 A A A Frequencies -- 1348.4519 1376.5110 1381.9123 Red. masses -- 1.9468 1.5115 1.4068 Frc consts -- 2.0857 1.6873 1.5828 IR Inten -- 3.2343 23.7865 14.2454 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 0.00 0.01 -0.00 -0.00 0.00 -0.00 -0.00 2 9 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 3 9 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 4 8 0.01 -0.00 -0.01 -0.01 0.00 0.01 -0.01 0.00 -0.00 5 7 -0.01 -0.00 -0.00 -0.01 -0.02 -0.01 0.01 0.02 0.02 6 7 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 -0.01 0.01 7 7 0.01 0.00 0.01 0.01 0.00 0.00 0.01 0.00 0.00 8 7 0.01 0.02 -0.07 0.01 0.02 -0.05 -0.00 0.01 -0.02 9 7 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 10 6 0.00 0.01 -0.00 0.01 0.00 0.00 0.01 0.01 -0.01 11 6 -0.01 -0.00 -0.01 0.00 0.00 -0.00 -0.03 -0.01 -0.01 12 6 0.00 -0.00 -0.00 0.04 0.08 0.04 -0.05 -0.10 -0.05 13 6 -0.00 -0.00 0.01 -0.01 -0.02 0.01 0.05 -0.01 0.01 14 6 0.00 -0.00 0.05 0.03 0.01 -0.12 0.04 0.04 -0.07 15 6 -0.01 0.01 -0.02 0.01 -0.01 0.04 -0.01 0.00 0.03 16 6 0.01 -0.00 -0.01 -0.04 -0.00 0.07 -0.02 -0.01 0.05 17 6 0.02 0.01 -0.04 -0.00 0.01 -0.02 -0.00 0.00 -0.01 18 6 -0.04 -0.04 0.17 -0.01 -0.01 0.05 -0.01 -0.00 0.01 19 6 0.00 -0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 20 6 0.04 0.01 -0.14 0.00 0.00 -0.02 0.00 0.00 -0.00 21 6 -0.00 0.00 -0.00 0.01 -0.00 0.00 0.00 -0.00 0.00 22 6 -0.08 0.04 -0.00 -0.02 0.01 -0.00 -0.01 0.00 -0.00 23 6 -0.02 0.01 0.03 -0.00 -0.00 0.00 -0.00 0.00 0.00 24 6 0.05 -0.04 0.07 0.01 -0.01 0.02 0.00 -0.00 0.01 25 6 -0.03 0.01 -0.00 -0.01 0.01 -0.01 -0.00 0.00 -0.00 26 6 0.01 -0.00 -0.00 -0.01 0.00 -0.01 0.01 -0.01 -0.02 27 6 0.00 -0.00 0.01 -0.00 0.00 -0.01 -0.02 0.01 -0.00 28 6 -0.01 0.01 -0.01 0.01 -0.01 0.02 0.01 -0.01 0.03 29 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 -0.00 -0.01 30 6 -0.00 -0.00 0.01 0.00 0.00 -0.01 -0.00 0.01 -0.02 31 6 -0.00 0.00 -0.01 -0.00 -0.00 0.01 0.01 -0.01 0.01 32 1 0.00 -0.00 0.00 0.01 0.02 -0.01 -0.01 -0.05 0.04 33 1 -0.01 0.00 -0.01 -0.02 -0.02 0.00 0.05 0.07 -0.04 34 1 -0.10 0.05 0.01 0.23 -0.09 0.00 0.03 -0.01 0.00 35 1 0.04 -0.06 -0.26 -0.19 -0.00 0.68 -0.27 -0.21 0.38 36 1 0.14 -0.05 0.01 0.06 -0.02 0.01 0.02 -0.01 0.00 37 1 0.13 -0.13 0.41 0.01 -0.01 0.02 0.00 -0.00 0.00 38 1 0.49 -0.26 0.09 0.09 -0.04 0.01 0.03 -0.01 0.00 39 1 -0.09 0.12 -0.40 -0.01 0.02 -0.07 -0.01 0.01 -0.03 40 1 -0.27 0.14 -0.04 -0.01 0.01 -0.01 -0.00 0.00 -0.00 41 1 -0.01 -0.00 0.02 0.01 0.01 -0.02 -0.00 0.01 -0.04 42 1 0.02 -0.01 0.00 -0.03 0.02 -0.00 -0.08 0.05 -0.00 43 1 0.01 -0.00 -0.01 -0.02 0.00 0.03 -0.03 0.01 0.03 44 1 0.04 0.06 0.03 -0.14 -0.29 -0.22 0.22 0.43 0.30 45 1 -0.02 -0.00 -0.01 -0.10 -0.37 -0.12 0.20 0.50 0.17 46 1 -0.01 0.03 0.06 0.04 -0.03 -0.16 0.01 -0.01 -0.13 47 1 0.02 -0.03 0.04 -0.05 0.04 -0.12 -0.01 -0.04 -0.10 48 1 0.01 -0.02 -0.02 -0.00 -0.01 0.04 0.04 -0.06 0.00 103 104 105 A A A Frequencies -- 1391.4163 1406.5073 1427.8109 Red. masses -- 2.9859 1.2112 2.3417 Frc consts -- 3.4059 1.4117 2.8126 IR Inten -- 28.3893 8.1763 6.7081 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 2 9 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.01 3 9 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 -0.02 4 8 -0.02 -0.00 0.01 -0.00 0.00 -0.00 -0.03 -0.01 0.04 5 7 -0.06 0.07 -0.11 -0.00 0.00 -0.00 0.04 0.03 -0.01 6 7 0.12 0.12 -0.03 0.00 0.00 -0.00 -0.02 -0.03 0.01 7 7 -0.11 -0.03 -0.04 -0.00 -0.00 -0.00 -0.01 0.00 -0.01 8 7 -0.00 0.00 -0.01 0.01 -0.00 0.00 -0.00 0.01 -0.01 9 7 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 10 6 -0.13 -0.16 0.08 -0.00 -0.01 0.00 0.02 0.03 -0.02 11 6 0.19 0.03 0.09 0.01 0.00 0.00 -0.02 -0.03 0.02 12 6 0.00 -0.05 0.02 -0.00 -0.01 -0.00 -0.01 -0.02 0.02 13 6 0.03 0.01 -0.01 0.01 -0.01 0.01 -0.03 0.07 -0.07 14 6 0.00 0.00 0.01 0.01 0.00 -0.02 -0.02 -0.03 0.04 15 6 -0.00 0.01 0.01 -0.00 -0.11 -0.07 0.01 -0.00 -0.01 16 6 -0.00 0.00 0.00 -0.02 0.01 0.00 0.00 -0.00 -0.01 17 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.02 -0.00 -0.00 18 6 -0.00 -0.00 0.01 0.00 -0.00 0.00 -0.02 0.00 0.00 19 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 20 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 21 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.02 -0.01 0.02 22 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.02 0.01 -0.02 23 6 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.01 0.00 0.01 24 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.02 -0.01 0.02 25 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.01 -0.02 26 6 0.01 -0.00 -0.01 0.00 -0.00 -0.00 0.10 -0.03 -0.08 27 6 -0.01 0.01 -0.01 -0.00 0.00 -0.00 -0.10 0.05 0.00 28 6 0.01 -0.01 0.03 -0.00 -0.00 0.01 0.03 -0.06 0.15 29 6 0.01 -0.00 -0.01 0.00 -0.00 -0.00 0.08 -0.02 -0.08 30 6 -0.00 0.01 -0.02 0.00 0.00 -0.00 -0.07 0.05 -0.02 31 6 -0.00 -0.00 0.02 -0.00 -0.00 0.00 -0.01 -0.03 0.11 32 1 -0.02 0.23 -0.26 -0.00 0.01 -0.01 -0.01 -0.06 0.06 33 1 -0.21 -0.39 0.27 -0.00 -0.01 0.01 0.08 0.07 -0.02 34 1 0.24 -0.10 -0.00 -0.02 0.00 -0.00 0.60 -0.27 -0.01 35 1 -0.03 -0.05 -0.00 -0.05 -0.02 0.13 0.22 0.20 -0.18 36 1 0.01 -0.00 -0.00 0.01 -0.00 0.01 -0.01 0.01 -0.02 37 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.01 -0.06 38 1 0.02 -0.01 0.00 0.01 -0.01 0.00 0.06 -0.03 -0.01 39 1 -0.00 0.00 -0.02 -0.00 0.00 -0.01 -0.01 0.02 -0.07 40 1 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.04 -0.01 -0.01 41 1 0.00 0.01 -0.04 -0.01 0.00 -0.00 0.03 0.06 -0.23 42 1 -0.07 0.04 -0.01 -0.02 0.01 0.00 -0.32 0.21 -0.07 43 1 -0.03 0.01 0.03 -0.01 0.00 0.01 -0.04 0.06 -0.09 44 1 0.25 0.35 0.17 0.03 0.05 0.03 -0.03 -0.11 -0.14 45 1 -0.32 -0.16 -0.05 -0.00 0.01 0.00 0.09 0.09 0.06 46 1 -0.03 -0.04 -0.03 0.25 0.36 0.37 -0.03 -0.02 0.09 47 1 0.02 -0.05 -0.04 -0.20 0.40 0.37 0.01 -0.00 0.01 48 1 -0.00 -0.06 -0.02 0.02 0.53 0.13 -0.08 0.03 0.00 106 107 108 A A A Frequencies -- 1437.6058 1452.2308 1473.9967 Red. masses -- 3.0354 2.2557 1.9740 Frc consts -- 3.6962 2.8028 2.5270 IR Inten -- 27.6317 89.8175 114.4123 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 2 9 0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.00 -0.00 0.00 3 9 0.00 0.00 -0.01 -0.00 -0.00 0.01 -0.00 -0.00 0.01 4 8 0.00 -0.00 0.00 -0.03 -0.01 0.03 -0.04 -0.01 0.04 5 7 -0.00 -0.00 0.00 0.07 0.12 -0.07 -0.06 -0.12 0.08 6 7 -0.00 -0.00 -0.00 -0.03 -0.05 0.03 0.03 0.05 -0.03 7 7 0.00 0.00 0.00 -0.03 -0.00 -0.02 0.03 0.00 0.02 8 7 -0.00 0.01 -0.04 -0.00 0.01 -0.01 -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 -0.02 -0.04 0.02 11 6 -0.00 0.00 -0.00 -0.02 -0.07 0.07 0.01 0.07 -0.07 12 6 0.00 0.00 0.00 -0.07 -0.05 0.05 0.04 0.01 -0.04 13 6 -0.01 0.00 0.01 0.03 0.04 -0.09 0.02 0.05 -0.11 14 6 0.00 -0.00 -0.00 -0.00 -0.01 0.01 -0.00 -0.01 0.01 15 6 0.00 -0.00 -0.00 0.00 -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 -0.02 0.03 17 6 -0.04 0.02 -0.02 0.00 0.00 -0.01 0.02 -0.00 -0.01 18 6 0.03 -0.04 0.10 -0.01 -0.00 0.02 -0.02 0.00 0.01 19 6 -0.02 0.00 0.02 -0.00 0.00 0.00 -0.00 0.00 0.00 20 6 0.05 0.00 -0.11 0.01 -0.00 -0.01 0.01 -0.00 -0.00 21 6 -0.13 0.09 -0.12 -0.01 0.01 -0.01 -0.00 0.00 -0.00 22 6 0.09 -0.07 0.14 0.01 -0.00 0.01 0.00 -0.00 0.00 23 6 0.08 -0.02 -0.09 0.01 -0.00 -0.01 0.00 -0.00 -0.01 24 6 -0.12 0.08 -0.09 -0.01 0.01 -0.01 -0.01 0.00 -0.00 25 6 0.10 -0.07 0.12 0.01 -0.01 0.01 0.01 -0.01 0.01 26 6 0.03 -0.01 -0.03 -0.08 0.01 0.09 -0.05 0.00 0.06 27 6 -0.03 0.02 -0.00 0.05 -0.03 0.01 0.02 -0.02 0.02 28 6 0.00 -0.02 0.05 0.00 0.03 -0.10 0.01 0.02 -0.06 29 6 0.02 -0.01 -0.02 -0.06 0.02 0.04 -0.04 0.01 0.03 30 6 -0.02 0.01 -0.00 0.04 -0.02 0.00 0.02 -0.01 -0.01 31 6 -0.00 -0.01 0.03 0.00 0.02 -0.06 0.00 0.01 -0.03 32 1 0.00 0.00 0.00 -0.02 -0.11 0.10 0.02 0.10 -0.09 33 1 -0.00 -0.00 -0.00 0.17 0.10 0.01 -0.14 -0.07 -0.03 34 1 0.02 -0.01 0.00 0.55 -0.24 -0.00 0.58 -0.26 -0.01 35 1 0.01 0.01 0.01 0.04 0.04 -0.01 0.07 0.07 -0.04 36 1 0.11 -0.05 0.06 0.02 -0.01 -0.00 -0.00 0.00 -0.02 37 1 0.04 -0.11 0.49 0.01 -0.01 0.05 -0.00 -0.00 0.01 38 1 -0.33 0.15 0.09 -0.02 0.01 0.01 -0.02 0.01 0.00 39 1 0.03 -0.10 0.47 0.00 -0.01 0.04 -0.01 0.00 0.00 40 1 -0.35 0.16 0.07 -0.04 0.02 0.01 -0.04 0.02 -0.00 41 1 -0.00 0.02 -0.05 0.03 -0.04 0.06 0.03 -0.03 0.01 42 1 -0.09 0.06 -0.02 0.20 -0.13 0.04 0.11 -0.07 0.03 43 1 -0.01 0.01 -0.02 0.03 -0.03 0.04 0.01 -0.02 0.03 44 1 -0.02 -0.03 -0.00 0.28 0.22 -0.39 -0.21 -0.20 0.22 45 1 -0.01 -0.01 -0.00 0.27 -0.20 0.03 0.02 0.49 0.11 46 1 0.01 0.01 0.01 -0.00 0.00 0.05 -0.01 0.01 0.14 47 1 -0.01 0.01 -0.00 -0.01 0.01 -0.00 -0.02 0.02 -0.07 48 1 -0.01 0.00 0.00 -0.04 0.03 0.00 -0.16 0.04 0.01 109 110 111 A A A Frequencies -- 1486.4284 1487.5734 1490.6840 Red. masses -- 1.3687 1.1098 1.0782 Frc consts -- 1.7817 1.4469 1.4117 IR Inten -- 11.8874 3.9837 31.7515 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 2 9 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 3 9 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 4 8 0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.00 0.01 5 7 -0.05 -0.07 0.05 0.01 0.01 -0.00 -0.00 -0.01 0.00 6 7 0.04 0.05 -0.02 -0.01 -0.01 0.00 0.00 0.00 -0.00 7 7 0.03 0.01 0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 8 7 0.01 -0.01 0.01 0.02 -0.01 0.01 -0.01 0.01 -0.01 9 7 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 10 6 -0.03 -0.05 0.03 0.01 0.01 -0.01 -0.00 -0.00 0.00 11 6 -0.01 0.04 -0.04 0.00 -0.00 0.00 0.00 0.00 -0.00 12 6 -0.06 0.01 0.01 0.01 -0.00 -0.00 0.00 0.00 -0.00 13 6 -0.00 0.00 0.02 -0.00 0.00 -0.01 0.00 0.01 -0.02 14 6 -0.00 0.00 -0.00 0.00 0.01 -0.02 -0.03 -0.01 0.01 15 6 -0.00 0.01 -0.01 -0.01 0.02 -0.04 -0.05 -0.01 0.01 16 6 -0.01 0.01 -0.01 -0.03 0.02 -0.02 0.02 -0.01 0.02 17 6 -0.01 0.00 0.00 -0.02 0.01 -0.00 0.02 -0.00 -0.00 18 6 0.01 -0.00 -0.00 0.03 -0.01 0.01 -0.02 0.01 0.00 19 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 20 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 21 6 0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.00 -0.00 0.01 22 6 -0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.00 -0.00 23 6 0.00 -0.00 0.00 0.01 -0.00 0.01 -0.00 0.00 -0.01 24 6 0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.00 0.00 0.00 25 6 -0.01 0.00 -0.00 -0.01 0.01 -0.00 0.01 -0.00 0.00 26 6 0.00 0.00 -0.02 0.00 -0.01 0.01 -0.00 -0.00 0.01 27 6 -0.01 0.00 0.01 0.00 -0.00 -0.00 0.00 -0.00 0.00 28 6 0.01 -0.01 0.01 -0.01 0.00 -0.00 0.00 0.00 -0.00 29 6 0.01 0.00 -0.01 -0.00 -0.00 0.01 -0.00 0.00 0.00 30 6 -0.02 0.00 0.02 0.01 -0.00 -0.01 0.00 -0.00 -0.00 31 6 0.01 -0.01 0.01 -0.01 0.00 -0.00 0.00 0.00 -0.00 32 1 0.02 0.11 -0.11 -0.00 -0.02 0.02 0.00 0.00 -0.00 33 1 -0.08 -0.03 -0.03 0.01 0.00 0.00 -0.01 -0.00 -0.00 34 1 -0.06 0.04 0.01 0.06 -0.02 0.00 0.09 -0.03 0.00 35 1 -0.01 0.00 0.02 -0.03 0.02 0.13 0.05 0.08 -0.05 36 1 0.01 -0.01 0.01 0.03 -0.02 0.03 -0.02 0.01 -0.02 37 1 0.00 -0.00 0.01 0.01 -0.01 0.03 -0.01 0.01 -0.01 38 1 0.01 -0.01 0.00 0.04 -0.02 0.01 -0.02 0.01 -0.01 39 1 0.01 -0.00 0.01 0.02 -0.01 0.03 -0.01 0.01 -0.02 40 1 0.02 -0.01 0.00 0.04 -0.02 0.01 -0.03 0.01 -0.00 41 1 0.02 0.00 -0.04 -0.01 -0.00 0.02 0.00 -0.00 -0.00 42 1 0.00 0.00 -0.02 -0.01 0.00 0.01 0.00 -0.00 0.00 43 1 0.03 0.00 -0.05 -0.02 -0.00 0.03 -0.00 -0.00 0.00 44 1 0.24 0.16 -0.54 -0.05 -0.04 0.09 -0.02 -0.02 0.02 45 1 0.70 -0.12 0.05 -0.11 0.05 -0.00 -0.01 0.05 0.01 46 1 -0.06 -0.07 0.00 -0.34 -0.39 0.14 0.14 0.08 -0.54 47 1 0.07 -0.07 0.09 0.35 -0.40 0.41 -0.03 0.15 0.42 48 1 0.07 0.06 0.01 0.22 0.38 0.08 0.66 -0.12 -0.03 112 113 114 A A A Frequencies -- 1498.0907 1505.5516 1530.8229 Red. masses -- 3.1035 2.9635 6.3340 Frc consts -- 4.1038 3.9577 8.7453 IR Inten -- 5.0524 283.7457 45.2336 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 0.01 -0.00 -0.00 2 9 -0.00 0.00 0.00 -0.03 0.01 0.01 0.00 -0.00 -0.00 3 9 -0.00 0.00 0.00 -0.02 0.01 0.01 -0.00 0.00 -0.00 4 8 -0.01 -0.00 0.01 -0.00 -0.00 0.01 0.00 -0.00 -0.00 5 7 -0.00 -0.01 0.01 0.00 0.01 -0.01 0.01 0.01 -0.00 6 7 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 -0.00 7 7 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 0.01 -0.00 8 7 0.05 -0.03 0.05 -0.00 0.00 -0.00 -0.25 0.14 -0.18 9 7 -0.01 0.01 -0.01 0.00 -0.00 0.00 -0.01 0.01 -0.01 10 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.01 0.01 11 6 0.00 0.00 -0.00 -0.00 -0.01 0.01 -0.01 -0.01 0.00 12 6 0.01 -0.00 -0.00 0.01 0.00 -0.01 -0.00 0.00 0.00 13 6 0.00 0.01 -0.03 0.03 -0.02 0.02 0.01 -0.00 0.02 14 6 0.00 -0.02 0.05 -0.00 0.00 -0.01 -0.03 0.04 -0.07 15 6 -0.00 -0.01 0.03 -0.00 -0.00 -0.00 -0.00 -0.01 -0.02 16 6 -0.09 0.07 -0.14 -0.00 0.00 0.01 0.28 -0.21 0.32 17 6 -0.18 0.05 0.01 0.00 -0.00 -0.00 -0.15 0.04 0.01 18 6 0.24 -0.09 0.03 -0.00 0.00 0.00 0.17 -0.04 -0.05 19 6 0.00 0.00 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.01 20 6 -0.01 -0.00 0.01 0.00 0.00 -0.00 0.05 -0.03 0.01 21 6 0.01 0.01 -0.07 -0.00 -0.00 0.00 0.01 -0.00 0.01 22 6 -0.06 0.03 0.01 0.00 -0.00 0.00 -0.02 0.02 -0.03 23 6 0.04 -0.03 0.08 -0.00 0.00 -0.00 -0.01 -0.02 0.14 24 6 0.04 -0.00 -0.08 -0.00 0.00 0.00 0.02 0.01 -0.13 25 6 -0.12 0.06 -0.01 0.00 -0.00 0.00 -0.11 0.05 0.02 26 6 -0.01 0.00 0.01 -0.09 0.09 -0.12 -0.00 -0.00 -0.00 27 6 -0.00 -0.00 0.01 -0.06 -0.01 0.14 0.00 0.00 -0.00 28 6 0.00 0.00 -0.01 0.13 -0.05 -0.05 0.00 -0.00 0.00 29 6 -0.00 0.00 0.00 -0.06 0.06 -0.08 -0.00 0.00 -0.00 30 6 -0.00 -0.00 0.00 -0.10 -0.01 0.19 0.00 -0.00 0.00 31 6 0.01 -0.00 -0.00 0.17 -0.08 -0.04 -0.00 0.00 0.00 32 1 0.00 0.00 0.00 -0.00 -0.01 0.01 0.00 0.03 -0.02 33 1 -0.01 -0.00 -0.00 0.01 0.00 0.00 0.02 0.03 -0.01 34 1 0.14 -0.06 0.00 0.06 -0.02 0.01 -0.08 0.05 -0.00 35 1 0.01 -0.00 0.09 -0.05 -0.04 0.05 0.08 0.06 -0.38 36 1 0.17 -0.13 0.22 -0.00 0.00 -0.00 -0.00 -0.04 0.11 37 1 0.10 -0.09 0.20 -0.00 0.00 -0.00 0.02 -0.02 0.03 38 1 0.29 -0.15 0.07 -0.00 0.00 -0.00 0.18 -0.09 -0.01 39 1 0.15 -0.12 0.24 -0.00 0.00 -0.00 0.15 -0.12 0.26 40 1 0.35 -0.18 0.06 -0.00 0.00 -0.00 0.29 -0.16 0.09 41 1 0.01 -0.00 -0.01 0.27 -0.01 -0.41 -0.00 -0.00 0.00 42 1 0.01 -0.01 0.00 0.33 -0.15 -0.12 0.00 0.00 -0.00 43 1 0.01 -0.00 -0.01 0.32 -0.00 -0.53 0.00 -0.00 0.00 44 1 -0.04 -0.03 0.05 -0.03 0.01 0.13 0.02 0.01 -0.04 45 1 -0.03 0.09 0.02 -0.15 -0.00 -0.02 0.01 -0.08 -0.02 46 1 0.17 0.17 -0.23 -0.03 -0.03 0.02 -0.07 -0.05 0.15 47 1 -0.15 0.20 -0.10 0.03 -0.03 0.05 0.06 -0.08 0.09 48 1 0.06 -0.25 -0.06 0.03 0.05 0.01 -0.02 0.20 0.04 115 116 117 A A A Frequencies -- 1539.1070 1552.0657 1590.9790 Red. masses -- 3.6298 3.4106 6.7273 Frc consts -- 5.0660 4.8406 10.0328 IR Inten -- 107.3883 24.2584 0.5027 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 2 9 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 3 9 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 4 8 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 5 7 -0.12 -0.07 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 6 7 -0.05 -0.10 0.07 0.00 0.00 -0.00 0.00 -0.00 0.00 7 7 -0.14 -0.11 0.03 0.00 0.00 0.00 -0.00 -0.00 -0.00 8 7 -0.01 0.00 -0.01 -0.02 0.01 -0.01 -0.07 0.03 -0.03 9 7 -0.00 0.00 -0.00 0.02 -0.01 0.02 0.00 -0.00 -0.00 10 6 0.11 0.20 -0.13 -0.00 -0.00 0.00 0.00 0.00 -0.00 11 6 0.23 0.18 -0.03 -0.00 -0.00 -0.00 0.00 -0.00 0.00 12 6 0.01 0.00 0.01 0.00 -0.00 0.00 -0.00 0.00 0.00 13 6 0.01 0.00 0.00 -0.00 0.00 -0.01 0.00 -0.00 0.00 14 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 0.01 -0.01 15 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 16 6 0.01 -0.01 0.01 0.00 0.00 -0.01 0.06 -0.04 0.05 17 6 -0.00 0.00 0.00 -0.14 0.04 0.01 -0.08 0.02 0.02 18 6 0.01 -0.00 -0.00 0.22 -0.09 0.06 0.15 -0.04 -0.05 19 6 0.00 0.00 -0.00 0.01 -0.00 -0.00 -0.02 0.00 0.02 20 6 0.00 -0.00 -0.00 -0.13 0.09 -0.14 -0.25 0.07 0.27 21 6 0.00 -0.00 0.00 -0.00 -0.02 0.14 0.08 0.00 -0.21 22 6 -0.00 0.00 -0.00 0.15 -0.07 -0.03 -0.21 0.08 0.09 23 6 -0.00 -0.00 0.00 -0.13 0.07 -0.05 0.19 -0.05 -0.25 24 6 0.00 0.00 -0.00 0.03 -0.04 0.11 -0.06 -0.02 0.23 25 6 -0.00 0.00 0.00 0.07 -0.03 -0.02 0.21 -0.08 -0.11 26 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 27 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 28 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 29 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 30 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 31 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 32 1 -0.07 -0.42 0.39 0.00 0.00 -0.00 -0.00 -0.00 0.00 33 1 -0.36 -0.43 0.20 0.00 0.00 -0.00 -0.00 -0.00 0.00 34 1 -0.00 0.00 -0.00 0.04 -0.02 0.00 -0.00 0.00 -0.00 35 1 -0.00 -0.01 -0.02 0.01 0.01 -0.01 0.02 0.01 -0.08 36 1 -0.00 -0.00 0.00 0.12 -0.09 0.16 -0.03 -0.02 0.07 37 1 -0.00 0.00 -0.00 -0.21 0.17 -0.45 0.22 -0.14 0.17 38 1 0.00 -0.00 -0.00 -0.38 0.21 -0.12 0.26 -0.17 0.18 39 1 0.00 -0.00 0.01 -0.11 0.12 -0.35 -0.21 0.15 -0.23 40 1 0.01 -0.00 0.00 -0.28 0.16 -0.09 -0.24 0.16 -0.20 41 1 0.00 -0.00 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 42 1 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 43 1 0.00 -0.00 -0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 44 1 0.16 0.14 -0.11 -0.00 -0.00 0.00 0.00 0.00 -0.01 45 1 0.17 -0.02 0.02 -0.00 0.01 0.00 0.00 -0.01 -0.00 46 1 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 47 1 -0.00 0.00 0.01 -0.00 0.00 0.00 0.00 -0.00 0.01 48 1 0.00 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.02 0.00 118 119 120 A A A Frequencies -- 1621.8988 1642.2659 1659.6717 Red. masses -- 6.9714 5.6663 8.1570 Frc consts -- 10.8048 9.0040 13.2380 IR Inten -- 15.1224 161.2564 1.9778 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 2 9 -0.01 0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.01 3 9 0.02 -0.01 -0.01 0.00 -0.00 -0.00 0.00 -0.01 0.01 4 8 -0.01 -0.00 0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 5 7 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 6 7 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 7 7 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 8 7 -0.00 0.00 -0.00 0.01 -0.01 0.01 -0.00 0.00 -0.00 9 7 0.00 -0.00 -0.00 -0.01 0.01 -0.01 0.00 -0.00 0.00 10 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 11 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 12 6 -0.00 -0.00 -0.01 0.00 -0.00 0.00 -0.00 0.01 0.00 13 6 0.04 -0.01 -0.02 -0.00 -0.00 -0.00 0.00 -0.01 0.03 14 6 0.00 0.00 -0.01 0.00 -0.00 0.00 -0.01 -0.00 0.00 15 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 16 6 -0.00 -0.00 0.00 -0.02 0.01 -0.02 0.00 -0.00 0.00 17 6 -0.00 0.00 -0.00 0.01 -0.00 -0.00 -0.00 0.00 0.00 18 6 0.00 -0.00 -0.00 0.01 -0.01 0.03 0.00 0.00 -0.00 19 6 -0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 -0.00 0.00 20 6 -0.00 0.00 0.00 -0.13 0.09 -0.13 0.00 -0.00 0.00 21 6 0.00 0.00 -0.00 0.15 -0.12 0.24 -0.00 0.00 -0.00 22 6 -0.00 0.00 0.00 -0.23 0.13 -0.12 0.00 -0.00 0.00 23 6 0.00 -0.00 -0.00 0.11 -0.08 0.12 -0.00 0.00 -0.00 24 6 -0.00 -0.00 0.00 -0.14 0.11 -0.23 0.00 -0.00 0.00 25 6 0.00 -0.00 -0.00 0.23 -0.13 0.12 -0.00 0.00 -0.00 26 6 -0.29 0.15 0.05 0.00 0.00 -0.00 -0.03 0.10 -0.23 27 6 0.20 -0.06 -0.16 -0.00 -0.00 0.00 -0.09 -0.06 0.33 28 6 -0.24 0.13 -0.00 -0.00 0.00 -0.00 -0.08 0.16 -0.34 29 6 0.37 -0.20 -0.03 0.00 -0.00 0.00 0.06 -0.09 0.16 30 6 -0.22 0.08 0.13 0.00 0.00 -0.00 0.08 0.06 -0.32 31 6 0.17 -0.11 0.03 0.00 -0.00 0.00 0.06 -0.16 0.36 32 1 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 33 1 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 34 1 0.10 -0.04 0.02 -0.01 0.00 -0.00 -0.02 0.01 0.00 35 1 -0.03 -0.03 0.02 -0.00 -0.00 0.02 0.01 0.01 -0.02 36 1 0.00 -0.00 0.00 0.01 -0.00 0.00 -0.00 -0.00 -0.00 37 1 0.00 -0.00 0.00 -0.04 0.09 -0.39 0.00 -0.00 0.00 38 1 0.00 -0.00 0.00 0.33 -0.16 -0.04 -0.00 0.00 0.00 39 1 -0.00 0.00 -0.00 0.04 -0.09 0.37 -0.00 0.00 -0.00 40 1 -0.00 0.00 -0.00 -0.33 0.15 0.05 0.00 -0.00 -0.00 41 1 -0.07 -0.07 0.31 0.00 0.00 -0.00 0.27 -0.07 -0.24 42 1 -0.45 0.25 0.00 -0.00 0.00 0.00 -0.13 0.01 0.20 43 1 -0.02 0.09 -0.24 -0.00 0.00 0.00 -0.28 0.07 0.26 44 1 -0.00 0.02 0.04 -0.00 -0.00 0.00 -0.00 -0.00 -0.03 45 1 -0.02 0.02 -0.00 -0.00 -0.00 -0.00 0.01 -0.05 -0.01 46 1 -0.00 -0.00 0.01 0.00 0.00 -0.01 -0.00 -0.00 -0.00 47 1 0.00 -0.00 0.01 -0.00 0.00 0.00 0.00 0.00 0.01 48 1 0.00 0.02 0.00 0.00 -0.01 -0.00 0.01 0.00 0.00 121 122 123 A A A Frequencies -- 2315.6488 3045.3750 3091.9051 Red. masses -- 12.6810 1.0342 1.0840 Frc consts -- 40.0636 5.6511 6.1058 IR Inten -- 321.7982 28.9864 0.5977 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 2 9 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 3 9 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 4 8 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 5 7 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 6 7 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 7 7 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 8 7 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 9 7 -0.39 0.26 -0.35 -0.00 0.00 -0.00 -0.00 0.00 -0.00 10 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 11 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 12 6 0.00 0.00 0.00 -0.00 0.00 -0.00 0.01 -0.01 -0.01 13 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 14 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.06 0.05 -0.02 15 6 -0.00 -0.00 0.00 -0.01 -0.04 -0.03 0.02 -0.01 0.01 16 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 17 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 18 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 19 6 0.54 -0.35 0.48 0.00 -0.00 0.00 0.00 -0.00 0.00 20 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 21 6 0.01 -0.00 0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 22 6 -0.01 0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 23 6 -0.08 0.05 -0.07 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 24 6 -0.01 0.01 -0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 25 6 0.01 -0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 26 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 27 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 28 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 29 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 30 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 31 6 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 32 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 33 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 34 1 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 35 1 -0.00 0.00 -0.00 0.01 -0.01 0.00 0.73 -0.55 0.20 36 1 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 37 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 38 1 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 39 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 40 1 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 41 1 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 42 1 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 43 1 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 44 1 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.13 0.10 -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 -0.44 0.32 -0.09 -0.16 0.12 -0.03 47 1 -0.00 -0.00 -0.00 0.51 0.31 -0.12 -0.11 -0.07 0.03 48 1 -0.00 0.00 -0.00 0.00 -0.17 0.54 0.01 0.02 -0.07 124 125 126 A A A Frequencies -- 3099.0462 3113.0478 3124.6680 Red. masses -- 1.0601 1.1023 1.1025 Frc consts -- 5.9989 6.2940 6.3419 IR Inten -- 14.0420 35.3106 24.5050 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 2 9 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 3 9 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 4 8 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 5 7 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 6 7 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 7 7 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 8 7 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 9 7 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 10 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 11 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 12 6 0.05 -0.02 -0.04 -0.00 0.00 0.00 -0.00 -0.00 0.00 13 6 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 14 6 0.01 -0.01 0.00 -0.01 0.00 -0.00 -0.02 0.01 -0.00 15 6 -0.01 0.00 -0.00 -0.06 -0.03 0.06 -0.06 0.04 -0.05 16 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 17 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 18 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 19 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 20 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 21 6 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 22 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 23 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 24 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 25 6 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 26 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 27 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 28 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 29 6 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 30 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 31 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 32 1 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 33 1 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 34 1 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 35 1 -0.15 0.11 -0.04 0.09 -0.06 0.02 0.19 -0.15 0.05 36 1 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 37 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 38 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 39 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 40 1 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 41 1 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 42 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 43 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 44 1 -0.55 0.40 -0.18 0.01 -0.01 0.00 0.00 -0.00 0.00 45 1 -0.07 -0.21 0.64 0.00 0.00 -0.02 0.00 0.01 -0.02 46 1 0.05 -0.04 0.01 0.17 -0.14 0.05 0.61 -0.46 0.11 47 1 0.04 0.02 -0.01 0.63 0.39 -0.14 0.14 0.10 -0.05 48 1 -0.00 -0.00 0.01 -0.02 0.17 -0.58 -0.01 -0.15 0.53 127 128 129 A A A Frequencies -- 3151.8371 3191.0885 3195.2856 Red. masses -- 1.1072 1.0885 1.0902 Frc consts -- 6.4806 6.5306 6.5583 IR Inten -- 3.1680 6.1940 2.5567 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 2 9 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 3 9 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 4 8 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 5 7 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 6 7 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 7 7 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 8 7 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 9 7 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 10 6 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 11 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 12 6 -0.04 0.05 -0.07 -0.00 0.00 -0.00 0.00 -0.00 0.00 13 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 14 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 15 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 16 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 17 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 18 6 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 19 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 20 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 21 6 0.00 -0.00 -0.00 -0.06 0.02 0.03 0.01 -0.00 -0.00 22 6 0.00 -0.00 -0.00 0.01 0.00 -0.05 -0.00 -0.00 0.01 23 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 24 6 -0.00 0.00 0.00 -0.01 0.00 0.00 -0.07 0.03 0.03 25 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.01 0.00 -0.03 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 27 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 28 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 29 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 30 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 31 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 32 1 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 33 1 -0.01 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 34 1 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 35 1 0.02 -0.02 0.01 -0.00 0.00 0.00 -0.00 0.00 -0.00 36 1 0.00 0.00 -0.00 -0.02 -0.01 0.03 0.00 0.00 -0.00 37 1 -0.00 0.00 0.00 0.66 -0.28 -0.31 -0.07 0.03 0.03 38 1 -0.00 -0.00 0.00 -0.12 -0.05 0.59 0.02 0.01 -0.08 39 1 0.00 -0.00 -0.00 0.09 -0.04 -0.04 0.79 -0.32 -0.35 40 1 0.00 -0.00 0.00 -0.01 -0.00 0.04 -0.07 -0.03 0.35 41 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 42 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 43 1 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 44 1 0.53 -0.39 0.17 0.00 -0.00 0.00 -0.00 0.00 -0.00 45 1 -0.08 -0.21 0.69 -0.00 -0.00 0.00 0.00 0.00 -0.00 46 1 0.01 -0.01 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 47 1 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 48 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 130 131 132 A A A Frequencies -- 3201.6837 3205.3946 3213.5083 Red. masses -- 1.0897 1.0955 1.0964 Frc consts -- 6.5811 6.6314 6.6709 IR Inten -- 2.0622 6.7408 0.0997 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 2 9 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 3 9 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 4 8 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 5 7 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 6 7 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 7 7 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 8 7 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 9 7 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 11 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 12 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 13 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 14 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 15 6 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 16 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 17 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 18 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 19 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 20 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 21 6 -0.00 0.00 0.00 0.05 -0.02 -0.02 -0.00 0.00 -0.00 22 6 -0.00 -0.00 0.00 0.01 0.01 -0.07 0.00 -0.00 0.00 23 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 24 6 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 25 6 0.00 0.00 -0.00 0.00 0.00 -0.01 -0.00 -0.00 0.00 26 6 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 27 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 28 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 29 6 0.00 0.01 -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 0.02 0.01 -0.03 0.00 0.00 -0.00 37 1 0.00 -0.00 -0.00 -0.52 0.22 0.23 0.00 -0.00 -0.00 38 1 0.00 0.00 -0.00 -0.15 -0.07 0.77 0.00 0.00 -0.00 39 1 0.00 -0.00 -0.00 -0.01 0.00 0.00 0.00 -0.00 -0.00 40 1 -0.00 -0.00 0.00 -0.01 -0.01 0.08 0.00 0.00 -0.00 41 1 -0.02 0.02 -0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 42 1 -0.06 -0.16 0.58 -0.00 -0.00 0.00 -0.09 -0.21 0.76 43 1 -0.57 0.43 -0.33 -0.00 0.00 -0.00 0.44 -0.33 0.25 44 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 45 1 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 46 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 47 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 48 1 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 133 134 135 A A A Frequencies -- 3214.6431 3230.2833 3246.4136 Red. masses -- 1.0936 1.0911 1.0971 Frc consts -- 6.6585 6.7081 6.8126 IR Inten -- 1.4214 11.3669 3.6146 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 2 9 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 3 9 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 4 8 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 5 7 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 6 7 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 7 7 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 8 7 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 9 7 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 10 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.08 -0.01 -0.04 11 6 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.01 -0.01 12 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 13 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 14 6 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 15 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 16 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 17 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 18 6 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 19 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 20 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 21 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 22 6 -0.00 -0.00 0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 23 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 24 6 0.03 -0.01 -0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 25 6 0.01 0.01 -0.08 -0.00 -0.00 0.00 -0.00 -0.00 0.00 26 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 27 6 -0.00 0.00 -0.00 -0.06 0.05 -0.04 -0.00 0.00 0.00 28 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 29 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 30 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 31 6 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 32 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.86 0.11 0.47 33 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.10 -0.05 0.12 34 1 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 35 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 36 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 37 1 0.04 -0.02 -0.02 -0.00 0.00 0.00 -0.00 0.00 0.00 38 1 0.01 0.01 -0.06 -0.00 -0.00 0.00 -0.00 -0.00 0.00 39 1 -0.31 0.12 0.13 0.00 -0.00 -0.00 0.00 -0.00 -0.00 40 1 -0.18 -0.08 0.91 0.00 0.00 -0.00 0.00 0.00 -0.00 41 1 0.00 -0.00 0.00 0.72 -0.55 0.42 0.00 -0.00 0.00 42 1 -0.00 -0.00 0.00 -0.00 -0.00 0.02 -0.00 -0.00 0.00 43 1 0.00 -0.00 0.00 -0.02 0.01 -0.01 -0.00 0.00 -0.00 44 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 45 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 46 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 47 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 48 1 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 136 137 138 A A A Frequencies -- 3259.1198 3259.3054 3560.2295 Red. masses -- 1.0953 1.1005 1.0678 Frc consts -- 6.8547 6.8880 7.9741 IR Inten -- 6.9265 1.6215 819.3962 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 2 9 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 3 9 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 4 8 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 0.03 -0.05 5 7 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 6 7 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 7 7 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 8 7 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 9 7 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 10 6 -0.00 -0.00 -0.00 0.01 0.00 0.01 0.00 -0.00 0.00 11 6 0.00 -0.00 0.00 -0.05 0.03 -0.07 0.00 0.00 -0.00 12 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 13 6 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 14 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 15 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 16 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 17 6 0.05 0.01 -0.07 0.00 0.00 -0.00 -0.00 0.00 0.00 18 6 -0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 19 6 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 20 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 21 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 22 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 23 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 24 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 25 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 26 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 27 6 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 28 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 29 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 30 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 31 6 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 32 1 0.00 0.00 0.00 -0.14 -0.02 -0.08 -0.00 -0.00 -0.00 33 1 -0.01 0.00 -0.01 0.59 -0.32 0.72 0.00 0.00 -0.00 34 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.15 -0.49 0.86 35 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 36 1 -0.50 -0.16 0.85 -0.01 -0.00 0.01 -0.00 0.00 0.00 37 1 -0.05 0.02 0.02 -0.00 0.00 0.00 -0.00 0.00 0.00 38 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 39 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 40 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 41 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 42 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 43 1 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 44 1 0.00 -0.00 0.00 0.01 -0.01 0.00 0.00 -0.00 -0.00 45 1 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 46 1 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 47 1 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 16 and mass 31.97207 Atom 2 has atomic number 9 and mass 18.99840 Atom 3 has atomic number 9 and mass 18.99840 Atom 4 has atomic number 8 and mass 15.99491 Atom 5 has atomic number 7 and mass 14.00307 Atom 6 has atomic number 7 and mass 14.00307 Atom 7 has atomic number 7 and mass 14.00307 Atom 8 has atomic number 7 and mass 14.00307 Atom 9 has atomic number 7 and mass 14.00307 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 6 and mass 12.00000 Atom 23 has atomic number 6 and mass 12.00000 Atom 24 has atomic number 6 and mass 12.00000 Atom 25 has atomic number 6 and mass 12.00000 Atom 26 has atomic number 6 and mass 12.00000 Atom 27 has atomic number 6 and mass 12.00000 Atom 28 has atomic number 6 and mass 12.00000 Atom 29 has atomic number 6 and mass 12.00000 Atom 30 has atomic number 6 and mass 12.00000 Atom 31 has atomic number 6 and mass 12.00000 Atom 32 has atomic number 1 and mass 1.00783 Atom 33 has atomic number 1 and mass 1.00783 Atom 34 has atomic number 1 and mass 1.00783 Atom 35 has atomic number 1 and mass 1.00783 Atom 36 has atomic number 1 and mass 1.00783 Atom 37 has atomic number 1 and mass 1.00783 Atom 38 has atomic number 1 and mass 1.00783 Atom 39 has atomic number 1 and mass 1.00783 Atom 40 has atomic number 1 and mass 1.00783 Atom 41 has atomic number 1 and mass 1.00783 Atom 42 has atomic number 1 and mass 1.00783 Atom 43 has atomic number 1 and mass 1.00783 Atom 44 has atomic number 1 and mass 1.00783 Atom 45 has atomic number 1 and mass 1.00783 Atom 46 has atomic number 1 and mass 1.00783 Atom 47 has atomic number 1 and mass 1.00783 Atom 48 has atomic number 1 and mass 1.00783 Molecular mass: 437.11219 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 7995.98322******************** X 0.07624 0.96926 -0.23393 Y -0.52001 0.23883 0.82009 Z 0.85075 0.05912 0.52224 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.01083 0.00339 0.00311 Rotational constants (GHZ): 0.22571 0.07056 0.06484 Zero-point vibrational energy 933790.1 (Joules/Mol) 223.18119 (Kcal/Mol) Warning -- explicit consideration of 42 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 19.10 31.22 36.30 47.30 48.97 (Kelvin) 68.12 85.27 96.05 112.16 127.04 154.87 205.13 214.02 225.79 243.84 266.10 293.75 313.33 324.95 361.66 392.85 405.60 408.87 417.99 453.39 487.50 542.50 557.41 566.50 580.23 586.05 632.04 667.13 676.82 693.36 770.93 777.48 818.24 821.44 828.66 837.83 868.76 899.07 915.87 933.41 950.30 958.21 992.27 1006.26 1020.26 1059.45 1060.51 1086.21 1099.48 1112.11 1120.34 1130.59 1197.27 1217.82 1223.93 1245.02 1247.31 1258.32 1286.28 1308.45 1326.39 1343.13 1379.25 1399.05 1404.15 1413.97 1435.34 1445.65 1463.13 1482.90 1487.04 1519.91 1544.41 1577.77 1598.85 1615.89 1641.82 1644.94 1672.25 1682.61 1701.65 1725.29 1744.51 1756.06 1772.97 1778.98 1805.56 1817.85 1869.11 1881.10 1901.51 1907.84 1913.46 1927.43 1940.12 1980.49 1988.26 2001.94 2023.65 2054.30 2068.39 2089.44 2120.75 2138.64 2140.29 2144.76 2155.42 2166.15 2202.51 2214.43 2233.08 2289.06 2333.55 2362.85 2387.90 3331.70 4381.62 4448.56 4458.84 4478.98 4495.70 4534.79 4591.26 4597.30 4606.51 4611.85 4623.52 4625.15 4647.66 4670.87 4689.15 4689.41 5122.38 Zero-point correction= 0.355662 (Hartree/Particle) Thermal correction to Energy= 0.382334 Thermal correction to Enthalpy= 0.383278 Thermal correction to Gibbs Free Energy= 0.295013 Sum of electronic and zero-point Energies= -1795.470730 Sum of electronic and thermal Energies= -1795.444058 Sum of electronic and thermal Enthalpies= -1795.443114 Sum of electronic and thermal Free Energies= -1795.531379 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 239.918 102.178 185.770 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 44.115 Rotational 0.889 2.981 36.985 Vibrational 238.141 96.216 104.670 Vibration 1 0.593 1.987 7.449 Vibration 2 0.593 1.985 6.472 Vibration 3 0.593 1.985 6.173 Vibration 4 0.594 1.983 5.648 Vibration 5 0.594 1.983 5.579 Vibration 6 0.595 1.979 4.925 Vibration 7 0.597 1.974 4.482 Vibration 8 0.598 1.970 4.247 Vibration 9 0.599 1.964 3.942 Vibration 10 0.601 1.957 3.697 Vibration 11 0.606 1.943 3.311 Vibration 12 0.616 1.911 2.769 Vibration 13 0.618 1.904 2.688 Vibration 14 0.621 1.895 2.586 Vibration 15 0.625 1.880 2.441 Vibration 16 0.631 1.860 2.278 Vibration 17 0.640 1.834 2.095 Vibration 18 0.646 1.814 1.977 Vibration 19 0.650 1.802 1.912 Vibration 20 0.663 1.760 1.721 Vibration 21 0.676 1.723 1.577 Vibration 22 0.681 1.707 1.522 Vibration 23 0.683 1.703 1.508 Vibration 24 0.686 1.691 1.471 Vibration 25 0.702 1.645 1.335 Vibration 26 0.719 1.598 1.218 Vibration 27 0.748 1.519 1.051 Vibration 28 0.756 1.497 1.010 Vibration 29 0.761 1.484 0.986 Vibration 30 0.769 1.463 0.951 Vibration 31 0.772 1.454 0.936 Vibration 32 0.799 1.385 0.829 Vibration 33 0.821 1.331 0.755 Vibration 34 0.827 1.316 0.736 Vibration 35 0.838 1.290 0.705 Vibration 36 0.891 1.171 0.574 Vibration 37 0.895 1.161 0.564 Vibration 38 0.925 1.099 0.507 Vibration 39 0.927 1.094 0.502 Vibration 40 0.932 1.083 0.493 Vibration 41 0.939 1.070 0.481 Vibration 42 0.962 1.024 0.443 Q Log10(Q) Ln(Q) Total Bot 0.201267-135 -135.696227 -312.452110 Total V=0 0.788367D+28 27.896729 64.234591 Vib (Bot) 0.207459-151 -151.683067 -349.263168 Vib (Bot) 1 0.156100D+02 1.193402 2.747911 Vib (Bot) 2 0.954513D+01 0.979782 2.256031 Vib (Bot) 3 0.820765D+01 0.914219 2.105066 Vib (Bot) 4 0.629701D+01 0.799134 1.840075 Vib (Bot) 5 0.608209D+01 0.784053 1.805348 Vib (Bot) 6 0.436731D+01 0.640214 1.474147 Vib (Bot) 7 0.348474D+01 0.542170 1.248393 Vib (Bot) 8 0.309084D+01 0.490076 1.128442 Vib (Bot) 9 0.264271D+01 0.422050 0.971806 Vib (Bot) 10 0.232922D+01 0.367211 0.845534 Vib (Bot) 11 0.190364D+01 0.279585 0.643769 Vib (Bot) 12 0.142522D+01 0.153882 0.354326 Vib (Bot) 13 0.136365D+01 0.134702 0.310162 Vib (Bot) 14 0.128945D+01 0.110406 0.254219 Vib (Bot) 15 0.118929D+01 0.075288 0.173358 Vib (Bot) 16 0.108409D+01 0.035067 0.080745 Vib (Bot) 17 0.975062D+00 -0.010968 -0.025254 Vib (Bot) 18 0.909125D+00 -0.041376 -0.095273 Vib (Bot) 19 0.873631D+00 -0.058672 -0.135097 Vib (Bot) 20 0.775927D+00 -0.110179 -0.253697 Vib (Bot) 21 0.706689D+00 -0.150771 -0.347164 Vib (Bot) 22 0.681325D+00 -0.166646 -0.383716 Vib (Bot) 23 0.675058D+00 -0.170659 -0.392956 Vib (Bot) 24 0.658055D+00 -0.181738 -0.418467 Vib (Bot) 25 0.598268D+00 -0.223104 -0.513716 Vib (Bot) 26 0.548418D+00 -0.260888 -0.600718 Vib (Bot) 27 0.480502D+00 -0.318305 -0.732925 Vib (Bot) 28 0.464251D+00 -0.333247 -0.767330 Vib (Bot) 29 0.454742D+00 -0.342235 -0.788026 Vib (Bot) 30 0.440901D+00 -0.355659 -0.818936 Vib (Bot) 31 0.435220D+00 -0.361291 -0.831903 Vib (Bot) 32 0.393750D+00 -0.404780 -0.932040 Vib (Bot) 33 0.365705D+00 -0.436869 -1.005928 Vib (Bot) 34 0.358439D+00 -0.445584 -1.025996 Vib (Bot) 35 0.346482D+00 -0.460319 -1.059924 Vib (Bot) 36 0.296849D+00 -0.527465 -1.214532 Vib (Bot) 37 0.293088D+00 -0.533002 -1.227283 Vib (Bot) 38 0.270969D+00 -0.567080 -1.305750 Vib (Bot) 39 0.269324D+00 -0.569725 -1.311841 Vib (Bot) 40 0.265648D+00 -0.575694 -1.325583 Vib (Bot) 41 0.261073D+00 -0.583237 -1.342953 Vib (Bot) 42 0.246321D+00 -0.608499 -1.401120 Vib (V=0) 0.812623D+12 11.909889 27.423533 Vib (V=0) 1 0.161180D+02 1.207311 2.779936 Vib (V=0) 2 0.100582D+02 1.002521 2.308390 Vib (V=0) 3 0.872286D+01 0.940659 2.165947 Vib (V=0) 4 0.681683D+01 0.833582 1.919394 Vib (V=0) 5 0.660260D+01 0.819715 1.887464 Vib (V=0) 6 0.489584D+01 0.689827 1.588385 Vib (V=0) 7 0.402043D+01 0.604272 1.391388 Vib (V=0) 8 0.363102D+01 0.560028 1.289513 Vib (V=0) 9 0.318960D+01 0.503736 1.159894 Vib (V=0) 10 0.288228D+01 0.459737 1.058583 Vib (V=0) 11 0.246821D+01 0.392382 0.903494 Vib (V=0) 12 0.201038D+01 0.303278 0.698324 Vib (V=0) 13 0.195242D+01 0.290574 0.669071 Vib (V=0) 14 0.188300D+01 0.274850 0.632867 Vib (V=0) 15 0.179012D+01 0.252883 0.582284 Vib (V=0) 16 0.169384D+01 0.228873 0.527000 Vib (V=0) 17 0.159579D+01 0.202974 0.467366 Vib (V=0) 18 0.153755D+01 0.186829 0.430190 Vib (V=0) 19 0.150659D+01 0.177996 0.409851 Vib (V=0) 20 0.142307D+01 0.153227 0.352818 Vib (V=0) 21 0.136568D+01 0.135350 0.311656 Vib (V=0) 22 0.134511D+01 0.128756 0.296473 Vib (V=0) 23 0.134006D+01 0.127125 0.292716 Vib (V=0) 24 0.132646D+01 0.122694 0.282514 Vib (V=0) 25 0.127970D+01 0.107107 0.246622 Vib (V=0) 26 0.124213D+01 0.094168 0.216830 Vib (V=0) 27 0.119346D+01 0.076807 0.176854 Vib (V=0) 28 0.118230D+01 0.072727 0.167459 Vib (V=0) 29 0.117586D+01 0.070356 0.162002 Vib (V=0) 30 0.116663D+01 0.066933 0.154118 Vib (V=0) 31 0.116289D+01 0.065537 0.150904 Vib (V=0) 32 0.113643D+01 0.055541 0.127889 Vib (V=0) 33 0.111947D+01 0.049012 0.112853 Vib (V=0) 34 0.111521D+01 0.047355 0.109039 Vib (V=0) 35 0.110832D+01 0.044664 0.102843 Vib (V=0) 36 0.108148D+01 0.034019 0.078331 Vib (V=0) 37 0.107957D+01 0.033250 0.076562 Vib (V=0) 38 0.106870D+01 0.028857 0.066447 Vib (V=0) 39 0.106792D+01 0.028539 0.065715 Vib (V=0) 40 0.106619D+01 0.027834 0.064090 Vib (V=0) 41 0.106406D+01 0.026965 0.062088 Vib (V=0) 42 0.105738D+01 0.024232 0.055795 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.359206D+09 8.555343 19.699406 Rotational 0.270082D+08 7.431496 17.111653 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000002539 0.000003279 0.000004741 2 9 0.000000111 0.000001167 0.000001942 3 9 -0.000010289 0.000003017 0.000005584 4 8 -0.000000995 0.000001099 0.000004989 5 7 0.000006056 0.000008194 0.000004347 6 7 0.000002868 -0.000001294 0.000001739 7 7 -0.000004830 0.000010898 -0.000006198 8 7 -0.000000762 0.000000486 0.000003517 9 7 0.000006289 -0.000007505 0.000004901 10 6 -0.000006026 -0.000017377 0.000004453 11 6 0.000017327 0.000001809 -0.000007070 12 6 -0.000006116 -0.000006863 0.000000363 13 6 0.000016693 0.000007763 -0.000007773 14 6 -0.000021576 -0.000008495 0.000002514 15 6 0.000005593 0.000004064 -0.000000443 16 6 0.000007397 0.000003079 -0.000004043 17 6 -0.000002480 -0.000000351 -0.000004008 18 6 0.000002984 0.000003108 -0.000002669 19 6 -0.000006819 0.000004144 -0.000011787 20 6 -0.000002338 -0.000000905 0.000002255 21 6 -0.000001644 0.000001836 -0.000000453 22 6 0.000003624 -0.000003976 0.000004550 23 6 -0.000002735 -0.000001559 0.000001409 24 6 0.000005396 -0.000003976 -0.000003278 25 6 0.000001447 -0.000001839 -0.000001508 26 6 -0.000010996 0.000005284 0.000001960 27 6 -0.000005170 0.000005396 -0.000002686 28 6 0.000019103 -0.000008461 -0.000005705 29 6 -0.000012754 0.000005251 0.000004816 30 6 0.000002813 0.000001535 -0.000006288 31 6 0.000005241 -0.000004437 0.000007948 32 1 0.000001166 -0.000000823 -0.000002155 33 1 -0.000001440 -0.000001710 0.000003334 34 1 0.000002251 -0.000004729 0.000003630 35 1 0.000000514 -0.000000503 0.000001849 36 1 0.000001483 0.000001025 0.000001291 37 1 0.000001888 -0.000001285 -0.000001120 38 1 0.000000299 -0.000000779 -0.000002014 39 1 -0.000001843 -0.000001820 -0.000001642 40 1 -0.000001505 -0.000000192 -0.000001297 41 1 -0.000000113 -0.000001514 -0.000002492 42 1 -0.000001668 0.000001697 -0.000000952 43 1 0.000000665 0.000001780 0.000000574 44 1 0.000001243 0.000000032 0.000001951 45 1 0.000001710 0.000000731 -0.000000932 46 1 -0.000003853 -0.000000401 -0.000000888 47 1 -0.000002701 0.000001941 0.000000839 48 1 -0.000002968 0.000002178 0.000001904 ------------------------------------------------------------------- Cartesian Forces: Max 0.000021576 RMS 0.000005373 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000012833 RMS 0.000002588 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 --- 0.00157 0.00193 0.00213 0.00331 0.00445 Eigenvalues --- 0.00643 0.00829 0.00905 0.01445 0.01522 Eigenvalues --- 0.01548 0.01642 0.01735 0.01748 0.01805 Eigenvalues --- 0.01850 0.01985 0.02152 0.02273 0.02326 Eigenvalues --- 0.02346 0.02354 0.02374 0.02479 0.02592 Eigenvalues --- 0.02640 0.02762 0.02874 0.02937 0.03225 Eigenvalues --- 0.03586 0.03625 0.03799 0.04246 0.04304 Eigenvalues --- 0.04507 0.04547 0.04726 0.04895 0.05090 Eigenvalues --- 0.05260 0.05761 0.06096 0.06613 0.07231 Eigenvalues --- 0.07630 0.07778 0.08366 0.08466 0.09470 Eigenvalues --- 0.10308 0.10680 0.11044 0.11273 0.11508 Eigenvalues --- 0.11601 0.11817 0.11890 0.11930 0.12036 Eigenvalues --- 0.12715 0.13685 0.14665 0.15366 0.15855 Eigenvalues --- 0.16212 0.17304 0.17488 0.17671 0.17842 Eigenvalues --- 0.18020 0.18233 0.18556 0.19202 0.19297 Eigenvalues --- 0.19442 0.19497 0.19594 0.20743 0.21194 Eigenvalues --- 0.21796 0.22347 0.22570 0.23170 0.23404 Eigenvalues --- 0.25125 0.25796 0.26192 0.26290 0.27020 Eigenvalues --- 0.28725 0.28987 0.29590 0.30731 0.32588 Eigenvalues --- 0.32733 0.33283 0.33618 0.33688 0.33857 Eigenvalues --- 0.34367 0.34524 0.34617 0.35084 0.35607 Eigenvalues --- 0.35965 0.36041 0.36213 0.36281 0.36366 Eigenvalues --- 0.36609 0.36793 0.36898 0.37096 0.37379 Eigenvalues --- 0.37527 0.37570 0.38111 0.38567 0.41078 Eigenvalues --- 0.41564 0.42309 0.42603 0.44303 0.45146 Eigenvalues --- 0.45652 0.45748 0.45911 0.46701 0.47266 Eigenvalues --- 0.47497 0.48178 0.50591 0.50716 0.51778 Eigenvalues --- 0.55890 0.59240 1.21056 Angle between quadratic step and forces= 69.55 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00013357 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30529 0.00000 0.00000 0.00002 0.00002 3.30531 R2 3.25857 -0.00000 0.00000 -0.00001 -0.00001 3.25856 R3 2.58392 0.00000 0.00000 0.00000 0.00000 2.58392 R4 2.57290 -0.00001 0.00000 -0.00004 -0.00004 2.57286 R5 2.67876 0.00001 0.00000 -0.00000 -0.00000 2.67876 R6 1.84472 0.00001 0.00000 0.00001 0.00001 1.84473 R7 2.57110 -0.00000 0.00000 -0.00000 -0.00000 2.57110 R8 2.54853 0.00001 0.00000 0.00001 0.00001 2.54854 R9 2.75264 0.00001 0.00000 0.00003 0.00003 2.75266 R10 2.49762 -0.00001 0.00000 -0.00002 -0.00002 2.49760 R11 2.57373 0.00001 0.00000 0.00003 0.00003 2.57376 R12 2.50263 -0.00001 0.00000 -0.00001 -0.00001 2.50261 R13 2.46247 0.00000 0.00000 -0.00000 -0.00000 2.46247 R14 2.61640 -0.00000 0.00000 -0.00001 -0.00001 2.61640 R15 2.18610 0.00001 0.00000 0.00001 0.00001 2.18611 R16 2.04009 -0.00000 0.00000 -0.00000 -0.00000 2.04009 R17 2.03827 -0.00000 0.00000 -0.00000 -0.00000 2.03826 R18 2.95209 -0.00000 0.00000 -0.00001 -0.00001 2.95208 R19 2.05805 -0.00000 0.00000 -0.00000 -0.00000 2.05805 R20 2.05679 -0.00000 0.00000 -0.00001 -0.00001 2.05678 R21 2.97700 0.00001 0.00000 0.00009 0.00009 2.97708 R22 2.89674 -0.00000 0.00000 -0.00002 -0.00002 2.89673 R23 2.91475 -0.00000 0.00000 -0.00002 -0.00002 2.91473 R24 2.85499 -0.00000 0.00000 -0.00002 -0.00002 2.85497 R25 2.06113 -0.00000 0.00000 -0.00001 -0.00001 2.06112 R26 2.06157 -0.00000 0.00000 -0.00000 -0.00000 2.06157 R27 2.06301 0.00000 0.00000 0.00000 0.00000 2.06301 R28 2.06179 -0.00000 0.00000 -0.00000 -0.00000 2.06179 R29 2.59122 0.00000 0.00000 0.00000 0.00000 2.59123 R30 2.03713 -0.00000 0.00000 0.00000 0.00000 2.03713 R31 2.78424 0.00000 0.00000 0.00000 0.00000 2.78424 R32 2.69917 -0.00000 0.00000 -0.00001 -0.00001 2.69916 R33 2.65544 0.00000 0.00000 -0.00000 -0.00000 2.65544 R34 2.65354 0.00000 0.00000 0.00001 0.00001 2.65354 R35 2.61851 0.00000 0.00000 0.00001 0.00001 2.61852 R36 2.04578 -0.00000 0.00000 -0.00000 -0.00000 2.04578 R37 2.65346 0.00000 0.00000 -0.00000 -0.00000 2.65346 R38 2.04589 -0.00000 0.00000 -0.00000 -0.00000 2.04589 R39 2.65043 0.00000 0.00000 0.00001 0.00001 2.65044 R40 2.62171 0.00000 0.00000 0.00000 0.00000 2.62171 R41 2.04619 -0.00000 0.00000 -0.00000 -0.00000 2.04619 R42 2.04372 0.00000 0.00000 0.00000 0.00000 2.04372 R43 2.64331 0.00000 0.00000 0.00001 0.00001 2.64332 R44 2.63835 -0.00001 0.00000 -0.00002 -0.00002 2.63832 R45 2.61566 -0.00000 0.00000 -0.00000 -0.00000 2.61566 R46 2.04137 0.00000 0.00000 0.00000 0.00000 2.04138 R47 2.61546 0.00001 0.00000 0.00002 0.00002 2.61548 R48 2.63106 -0.00001 0.00000 -0.00002 -0.00002 2.63104 R49 2.04494 0.00000 0.00000 0.00000 0.00000 2.04495 R50 2.61629 0.00000 0.00000 0.00002 0.00002 2.61631 R51 2.04554 -0.00000 0.00000 -0.00000 -0.00000 2.04554 A1 1.55958 -0.00000 0.00000 -0.00000 -0.00000 1.55957 A2 1.87269 0.00001 0.00000 0.00004 0.00004 1.87272 A3 1.90609 0.00000 0.00000 0.00000 0.00000 1.90610 A4 2.11713 -0.00001 0.00000 -0.00004 -0.00004 2.11710 A5 2.25992 0.00000 0.00000 0.00004 0.00004 2.25996 A6 1.79538 -0.00000 0.00000 -0.00001 -0.00001 1.79537 A7 1.79325 -0.00001 0.00000 -0.00002 -0.00002 1.79324 A8 1.96694 -0.00000 0.00000 0.00000 0.00000 1.96694 A9 2.00205 0.00001 0.00000 0.00001 0.00001 2.00206 A10 2.12600 -0.00000 0.00000 0.00002 0.00002 2.12602 A11 2.15511 -0.00000 0.00000 -0.00003 -0.00003 2.15508 A12 1.92799 0.00000 0.00000 0.00001 0.00001 1.92799 A13 2.15055 -0.00000 0.00000 -0.00004 -0.00004 2.15050 A14 2.20459 0.00000 0.00000 0.00004 0.00004 2.20463 A15 1.98761 -0.00000 0.00000 -0.00001 -0.00001 1.98760 A16 1.89076 0.00000 0.00000 0.00002 0.00002 1.89078 A17 1.85560 -0.00000 0.00000 -0.00003 -0.00003 1.85557 A18 1.92814 0.00000 0.00000 0.00002 0.00002 1.92815 A19 1.90777 0.00000 0.00000 0.00000 0.00000 1.90777 A20 1.89049 -0.00000 0.00000 -0.00000 -0.00000 1.89049 A21 1.91403 -0.00000 0.00000 -0.00000 -0.00000 1.91403 A22 1.92428 0.00000 0.00000 0.00000 0.00000 1.92428 A23 1.86721 0.00000 0.00000 0.00004 0.00004 1.86725 A24 1.89989 -0.00000 0.00000 -0.00003 -0.00003 1.89987 A25 1.92529 -0.00000 0.00000 -0.00001 -0.00001 1.92528 A26 1.93310 -0.00000 0.00000 -0.00001 -0.00001 1.93310 A27 1.96047 -0.00000 0.00000 -0.00001 -0.00001 1.96045 A28 1.93497 -0.00001 0.00000 -0.00004 -0.00004 1.93493 A29 1.87858 0.00000 0.00000 0.00000 0.00000 1.87858 A30 1.91322 0.00001 0.00000 0.00005 0.00005 1.91327 A31 1.89227 -0.00000 0.00000 -0.00000 -0.00000 1.89227 A32 1.88188 -0.00000 0.00000 0.00000 0.00000 1.88188 A33 1.93596 0.00000 0.00000 0.00004 0.00004 1.93600 A34 1.91797 -0.00000 0.00000 -0.00001 -0.00001 1.91796 A35 1.93329 -0.00000 0.00000 -0.00002 -0.00002 1.93327 A36 1.89234 -0.00000 0.00000 -0.00001 -0.00001 1.89233 A37 1.89649 0.00000 0.00000 0.00001 0.00001 1.89650 A38 1.88657 0.00000 0.00000 -0.00001 -0.00001 1.88656 A39 1.97973 0.00000 0.00000 -0.00000 -0.00000 1.97972 A40 2.13675 -0.00000 0.00000 -0.00002 -0.00002 2.13673 A41 2.16644 0.00000 0.00000 0.00002 0.00002 2.16646 A42 1.93145 0.00000 0.00000 0.00001 0.00001 1.93146 A43 2.09943 -0.00000 0.00000 0.00001 0.00001 2.09944 A44 2.25219 -0.00000 0.00000 -0.00002 -0.00002 2.25218 A45 1.98704 -0.00000 0.00000 -0.00000 -0.00000 1.98704 A46 2.09007 0.00000 0.00000 0.00000 0.00000 2.09008 A47 2.20599 -0.00000 0.00000 -0.00000 -0.00000 2.20598 A48 2.11563 0.00000 0.00000 0.00001 0.00001 2.11563 A49 2.09832 -0.00000 0.00000 -0.00001 -0.00001 2.09831 A50 2.06923 0.00000 0.00000 0.00000 0.00000 2.06923 A51 2.11159 -0.00000 0.00000 -0.00000 -0.00000 2.11159 A52 2.10055 -0.00000 0.00000 -0.00000 -0.00000 2.10054 A53 2.07099 0.00000 0.00000 0.00001 0.00001 2.07099 A54 2.09228 -0.00000 0.00000 -0.00001 -0.00001 2.09227 A55 2.09697 -0.00000 0.00000 -0.00001 -0.00001 2.09696 A56 2.09392 0.00000 0.00000 0.00001 0.00001 2.09393 A57 2.09600 -0.00000 0.00000 -0.00000 -0.00000 2.09600 A58 2.09750 -0.00000 0.00000 -0.00001 -0.00001 2.09749 A59 2.08968 0.00000 0.00000 0.00001 0.00001 2.08970 A60 2.09240 -0.00000 0.00000 -0.00001 -0.00001 2.09239 A61 2.09376 0.00000 0.00000 0.00001 0.00001 2.09376 A62 2.09702 0.00000 0.00000 0.00001 0.00001 2.09703 A63 2.11116 0.00000 0.00000 0.00000 0.00000 2.11117 A64 2.08553 -0.00000 0.00000 -0.00001 -0.00001 2.08551 A65 2.08647 0.00000 0.00000 0.00001 0.00001 2.08648 A66 2.10070 0.00000 0.00000 0.00001 0.00001 2.10071 A67 2.14916 -0.00000 0.00000 0.00000 0.00000 2.14916 A68 2.03329 -0.00000 0.00000 -0.00001 -0.00001 2.03328 A69 2.09284 0.00000 0.00000 0.00002 0.00002 2.09286 A70 2.09081 0.00000 0.00000 0.00000 0.00000 2.09081 A71 2.09954 -0.00000 0.00000 -0.00003 -0.00003 2.09951 A72 2.06430 0.00000 0.00000 0.00001 0.00001 2.06432 A73 2.07133 0.00000 0.00000 0.00002 0.00002 2.07135 A74 2.14755 -0.00000 0.00000 -0.00003 -0.00003 2.14752 A75 2.05502 0.00000 0.00000 0.00001 0.00001 2.05503 A76 2.10805 -0.00000 0.00000 -0.00000 -0.00000 2.10805 A77 2.12012 -0.00000 0.00000 -0.00001 -0.00001 2.12011 A78 2.08067 0.00000 0.00000 0.00000 0.00000 2.08068 A79 2.11681 -0.00000 0.00000 -0.00001 -0.00001 2.11680 A80 2.08570 0.00000 0.00000 0.00001 0.00001 2.08571 A81 2.08227 -0.00000 0.00000 0.00000 0.00000 2.08228 A82 2.04391 0.00000 0.00000 -0.00000 -0.00000 2.04391 A83 2.15700 0.00000 0.00000 -0.00000 -0.00000 2.15700 A84 3.14129 -0.00000 0.00000 -0.00002 -0.00002 3.14127 A85 3.14209 0.00000 0.00000 0.00001 0.00001 3.14210 D1 -0.00103 -0.00000 0.00000 -0.00002 -0.00002 -0.00105 D2 3.11641 -0.00000 0.00000 -0.00000 -0.00000 3.11641 D3 0.00593 0.00000 0.00000 0.00002 0.00002 0.00595 D4 -3.12088 0.00000 0.00000 -0.00001 -0.00001 -3.12089 D5 1.32256 -0.00000 0.00000 0.00006 0.00006 1.32262 D6 -0.76917 0.00000 0.00000 0.00009 0.00009 -0.76908 D7 -2.87249 0.00000 0.00000 0.00008 0.00008 -2.87241 D8 -0.00406 0.00000 0.00000 0.00003 0.00003 -0.00403 D9 -3.13771 -0.00000 0.00000 -0.00006 -0.00006 -3.13777 D10 0.00396 -0.00000 0.00000 -0.00006 -0.00006 0.00390 D11 -3.12691 0.00000 0.00000 0.00003 0.00003 -3.12688 D12 3.13676 -0.00000 0.00000 0.00004 0.00004 3.13680 D13 0.00589 0.00000 0.00000 0.00013 0.00013 0.00602 D14 -1.61501 0.00000 0.00000 -0.00011 -0.00011 -1.61512 D15 2.51538 0.00000 0.00000 -0.00014 -0.00014 2.51524 D16 0.48678 0.00000 0.00000 -0.00013 -0.00013 0.48665 D17 1.53630 -0.00000 0.00000 -0.00022 -0.00022 1.53608 D18 -0.61650 -0.00000 0.00000 -0.00025 -0.00025 -0.61674 D19 -2.64510 -0.00000 0.00000 -0.00024 -0.00024 -2.64534 D20 0.00298 0.00000 0.00000 0.00001 0.00001 0.00299 D21 3.13743 -0.00000 0.00000 -0.00002 -0.00002 3.13741 D22 -0.00071 -0.00000 0.00000 -0.00004 -0.00004 -0.00076 D23 -3.13503 -0.00000 0.00000 -0.00002 -0.00002 -3.13504 D24 -0.00198 0.00000 0.00000 0.00006 0.00006 -0.00192 D25 3.12848 -0.00000 0.00000 -0.00003 -0.00003 3.12844 D26 -0.00419 0.00000 0.00000 0.00001 0.00001 -0.00417 D27 -3.12116 0.00000 0.00000 -0.00000 -0.00000 -3.12116 D28 0.00900 0.00000 0.00000 0.00001 0.00001 0.00901 D29 3.13711 -0.00000 0.00000 -0.00003 -0.00003 3.13708 D30 0.95754 0.00000 0.00000 -0.00006 -0.00006 0.95747 D31 3.06411 -0.00000 0.00000 -0.00008 -0.00008 3.06403 D32 -1.09466 -0.00000 0.00000 -0.00011 -0.00011 -1.09477 D33 3.08987 0.00000 0.00000 -0.00003 -0.00003 3.08984 D34 -1.08675 0.00000 0.00000 -0.00005 -0.00005 -1.08680 D35 1.03767 -0.00000 0.00000 -0.00008 -0.00008 1.03759 D36 -1.11471 0.00000 0.00000 -0.00002 -0.00002 -1.11473 D37 0.99185 0.00000 0.00000 -0.00004 -0.00004 0.99182 D38 3.11627 -0.00000 0.00000 -0.00007 -0.00007 3.11620 D39 -1.09248 -0.00000 0.00000 -0.00006 -0.00006 -1.09254 D40 1.05470 -0.00000 0.00000 -0.00004 -0.00004 1.05467 D41 3.10902 -0.00000 0.00000 -0.00005 -0.00005 3.10896 D42 3.09045 -0.00000 0.00000 -0.00004 -0.00004 3.09041 D43 -1.04555 0.00000 0.00000 -0.00002 -0.00002 -1.04557 D44 1.00876 -0.00000 0.00000 -0.00004 -0.00004 1.00873 D45 0.97080 0.00000 0.00000 -0.00001 -0.00001 0.97079 D46 3.11798 0.00000 0.00000 0.00001 0.00001 3.11799 D47 -1.11089 0.00000 0.00000 -0.00001 -0.00001 -1.11090 D48 -0.01630 0.00000 0.00000 -0.00003 -0.00003 -0.01632 D49 3.13499 0.00000 0.00000 -0.00001 -0.00001 3.13498 D50 2.06458 0.00000 0.00000 -0.00001 -0.00001 2.06458 D51 -1.06732 0.00000 0.00000 0.00001 0.00001 -1.06730 D52 -2.11398 -0.00000 0.00000 -0.00005 -0.00005 -2.11402 D53 1.03731 -0.00000 0.00000 -0.00003 -0.00003 1.03728 D54 1.03398 -0.00000 0.00000 0.00002 0.00002 1.03400 D55 3.12622 -0.00000 0.00000 0.00002 0.00002 3.12625 D56 -1.07357 -0.00000 0.00000 -0.00001 -0.00001 -1.07359 D57 -1.12537 0.00000 0.00000 0.00004 0.00004 -1.12533 D58 0.96687 0.00000 0.00000 0.00005 0.00005 0.96692 D59 3.05026 0.00000 0.00000 0.00001 0.00001 3.05027 D60 3.10765 0.00000 0.00000 0.00001 0.00001 3.10766 D61 -1.08330 0.00000 0.00000 0.00002 0.00002 -1.08328 D62 1.00009 -0.00000 0.00000 -0.00002 -0.00002 1.00008 D63 2.32304 -0.00000 0.00000 -0.00009 -0.00009 2.32295 D64 -0.84532 -0.00000 0.00000 -0.00007 -0.00007 -0.84539 D65 -1.78591 -0.00000 0.00000 -0.00010 -0.00010 -1.78601 D66 1.32892 -0.00000 0.00000 -0.00008 -0.00008 1.32884 D67 0.27075 0.00000 0.00000 -0.00008 -0.00008 0.27067 D68 -2.89761 0.00000 0.00000 -0.00006 -0.00006 -2.89767 D69 -0.00958 -0.00000 0.00000 -0.00002 -0.00002 -0.00960 D70 -3.13663 -0.00000 0.00000 0.00002 0.00002 -3.13661 D71 3.11557 0.00000 0.00000 0.00002 0.00002 3.11559 D72 -0.01147 0.00000 0.00000 0.00005 0.00005 -0.01142 D73 2.94141 0.00000 0.00000 -0.00003 -0.00003 2.94138 D74 -0.20345 0.00000 0.00000 -0.00003 -0.00003 -0.20347 D75 -0.21551 -0.00000 0.00000 -0.00007 -0.00007 -0.21558 D76 2.92282 -0.00000 0.00000 -0.00007 -0.00007 2.92275 D77 3.13179 -0.00000 0.00000 -0.00000 -0.00000 3.13179 D78 -0.02142 0.00000 0.00000 0.00001 0.00001 -0.02141 D79 -0.00659 0.00000 0.00000 0.00000 0.00000 -0.00659 D80 3.12337 0.00000 0.00000 0.00002 0.00002 3.12339 D81 -3.13334 0.00000 0.00000 0.00000 0.00000 -3.13334 D82 0.00106 0.00000 0.00000 0.00000 0.00000 0.00106 D83 0.00508 0.00000 0.00000 0.00000 0.00000 0.00508 D84 3.13947 0.00000 0.00000 0.00000 0.00000 3.13948 D85 0.00393 0.00000 0.00000 0.00000 0.00000 0.00393 D86 3.13904 0.00000 0.00000 -0.00000 -0.00000 3.13904 D87 -3.12624 -0.00000 0.00000 -0.00001 -0.00001 -3.12625 D88 0.00888 -0.00000 0.00000 -0.00001 -0.00001 0.00887 D89 3.14028 -0.00000 0.00000 -0.00001 -0.00001 3.14026 D90 0.00037 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D91 0.00515 -0.00000 0.00000 -0.00001 -0.00001 0.00514 D92 -3.13476 -0.00000 0.00000 -0.00000 -0.00000 -3.13476 D93 3.14142 0.00000 0.00000 0.00002 0.00002 3.14144 D94 0.00205 0.00000 0.00000 0.00002 0.00002 0.00207 D95 -0.00186 0.00000 0.00000 0.00001 0.00001 -0.00185 D96 -3.14123 0.00000 0.00000 0.00001 0.00001 -3.14122 D97 -0.00092 -0.00000 0.00000 -0.00001 -0.00001 -0.00093 D98 -3.13531 -0.00000 0.00000 -0.00001 -0.00001 -3.13532 D99 3.13845 -0.00000 0.00000 -0.00001 -0.00001 3.13844 D100 0.00405 -0.00000 0.00000 -0.00001 -0.00001 0.00404 D101 -3.13326 0.00000 0.00000 0.00002 0.00002 -3.13324 D102 0.01067 0.00000 0.00000 0.00004 0.00004 0.01071 D103 -0.00074 0.00000 0.00000 0.00000 0.00000 -0.00074 D104 -3.13999 0.00000 0.00000 0.00002 0.00002 -3.13997 D105 -0.00644 -0.00000 0.00000 -0.00002 -0.00002 -0.00646 D106 3.13458 -0.00000 0.00000 -0.00001 -0.00001 3.13457 D107 -3.13869 -0.00000 0.00000 0.00000 0.00000 -3.13869 D108 0.00233 0.00000 0.00000 0.00001 0.00001 0.00234 D109 3.14068 -0.00000 0.00000 -0.00001 -0.00001 3.14068 D110 -0.00108 -0.00000 0.00000 -0.00001 -0.00001 -0.00109 D111 -0.00326 -0.00000 0.00000 -0.00003 -0.00003 -0.00329 D112 3.13816 -0.00000 0.00000 -0.00003 -0.00003 3.13813 D113 -3.14039 0.00000 0.00000 0.00001 0.00001 -3.14039 D114 0.00105 -0.00000 0.00000 0.00000 0.00000 0.00105 D115 0.00137 0.00000 0.00000 0.00001 0.00001 0.00138 D116 -3.14037 0.00000 0.00000 0.00000 0.00000 -3.14037 D117 0.00017 -0.00000 0.00000 -0.00000 -0.00000 0.00017 D118 -3.14091 -0.00000 0.00000 -0.00001 -0.00001 -3.14092 D119 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14126 D120 0.00083 -0.00000 0.00000 -0.00001 -0.00001 0.00083 D121 3.13896 0.00000 0.00000 -0.00000 -0.00000 3.13895 D122 -0.00208 -0.00000 0.00000 -0.00001 -0.00001 -0.00208 D123 -0.00313 0.00000 0.00000 0.00001 0.00001 -0.00313 D124 3.13902 0.00000 0.00000 0.00000 0.00000 3.13902 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000751 0.001800 YES RMS Displacement 0.000134 0.001200 YES Predicted change in Energy=-4.774738D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,16) 1.7491 -DE/DX = 0.0 ! ! R2 R(1,17) 1.7244 -DE/DX = 0.0 ! ! R3 R(2,31) 1.3673 -DE/DX = 0.0 ! ! R4 R(3,28) 1.3615 -DE/DX = 0.0 ! ! R5 R(4,13) 1.4175 -DE/DX = 0.0 ! ! R6 R(4,34) 0.9762 -DE/DX = 0.0 ! ! R7 R(5,6) 1.3606 -DE/DX = 0.0 ! ! R8 R(5,11) 1.3486 -DE/DX = 0.0 ! ! R9 R(5,12) 1.4566 -DE/DX = 0.0 ! ! R10 R(6,10) 1.3217 -DE/DX = 0.0 ! ! R11 R(7,10) 1.362 -DE/DX = 0.0 ! ! R12 R(7,11) 1.3243 -DE/DX = 0.0 ! ! R13 R(8,16) 1.3031 -DE/DX = 0.0 ! ! R14 R(8,18) 1.3845 -DE/DX = 0.0 ! ! R15 R(9,19) 1.1568 -DE/DX = 0.0 ! ! R16 R(10,32) 1.0796 -DE/DX = 0.0 ! ! R17 R(11,33) 1.0786 -DE/DX = 0.0 ! ! R18 R(12,13) 1.5622 -DE/DX = 0.0 ! ! R19 R(12,44) 1.0891 -DE/DX = 0.0 ! ! R20 R(12,45) 1.0884 -DE/DX = 0.0 ! ! R21 R(13,14) 1.5754 -DE/DX = 0.0 ! ! R22 R(13,26) 1.5329 -DE/DX = 0.0 ! ! R23 R(14,15) 1.5424 -DE/DX = 0.0 ! ! R24 R(14,16) 1.5108 -DE/DX = 0.0 ! ! R25 R(14,35) 1.0907 -DE/DX = 0.0 ! ! R26 R(15,46) 1.0909 -DE/DX = 0.0 ! ! R27 R(15,47) 1.0917 -DE/DX = 0.0 ! ! R28 R(15,48) 1.0911 -DE/DX = 0.0 ! ! R29 R(17,18) 1.3712 -DE/DX = 0.0 ! ! R30 R(17,36) 1.078 -DE/DX = 0.0 ! ! R31 R(18,20) 1.4734 -DE/DX = 0.0 ! ! R32 R(19,23) 1.4283 -DE/DX = 0.0 ! ! R33 R(20,21) 1.4052 -DE/DX = 0.0 ! ! R34 R(20,25) 1.4042 -DE/DX = 0.0 ! ! R35 R(21,22) 1.3857 -DE/DX = 0.0 ! ! R36 R(21,37) 1.0826 -DE/DX = 0.0 ! ! R37 R(22,23) 1.4042 -DE/DX = 0.0 ! ! R38 R(22,38) 1.0826 -DE/DX = 0.0 ! ! R39 R(23,24) 1.4025 -DE/DX = 0.0 ! ! R40 R(24,25) 1.3873 -DE/DX = 0.0 ! ! R41 R(24,39) 1.0828 -DE/DX = 0.0 ! ! R42 R(25,40) 1.0815 -DE/DX = 0.0 ! ! R43 R(26,27) 1.3988 -DE/DX = 0.0 ! ! R44 R(26,31) 1.3962 -DE/DX = 0.0 ! ! R45 R(27,28) 1.3841 -DE/DX = 0.0 ! ! R46 R(27,41) 1.0802 -DE/DX = 0.0 ! ! R47 R(28,29) 1.384 -DE/DX = 0.0 ! ! R48 R(29,30) 1.3923 -DE/DX = 0.0 ! ! R49 R(29,42) 1.0821 -DE/DX = 0.0 ! ! R50 R(30,31) 1.3845 -DE/DX = 0.0 ! ! R51 R(30,43) 1.0825 -DE/DX = 0.0 ! ! A1 A(16,1,17) 89.3573 -DE/DX = 0.0 ! ! A2 A(13,4,34) 107.297 -DE/DX = 0.0 ! ! A3 A(6,5,11) 109.2111 -DE/DX = 0.0 ! ! A4 A(6,5,12) 121.3029 -DE/DX = 0.0 ! ! A5 A(11,5,12) 129.4841 -DE/DX = 0.0 ! ! A6 A(5,6,10) 102.8677 -DE/DX = 0.0 ! ! A7 A(10,7,11) 102.7459 -DE/DX = 0.0 ! ! A8 A(16,8,18) 112.6973 -DE/DX = 0.0 ! ! A9 A(6,10,7) 114.7091 -DE/DX = 0.0 ! ! A10 A(6,10,32) 121.8109 -DE/DX = 0.0 ! ! A11 A(7,10,32) 123.4787 -DE/DX = 0.0 ! ! A12 A(5,11,7) 110.4656 -DE/DX = 0.0 ! ! A13 A(5,11,33) 123.2174 -DE/DX = 0.0 ! ! A14 A(7,11,33) 126.3138 -DE/DX = 0.0 ! ! A15 A(5,12,13) 113.8816 -DE/DX = 0.0 ! ! A16 A(5,12,44) 108.3324 -DE/DX = 0.0 ! ! A17 A(5,12,45) 106.3181 -DE/DX = 0.0 ! ! A18 A(13,12,44) 110.4742 -DE/DX = 0.0 ! ! A19 A(13,12,45) 109.3071 -DE/DX = 0.0 ! ! A20 A(44,12,45) 108.3171 -DE/DX = 0.0 ! ! A21 A(4,13,12) 109.6658 -DE/DX = 0.0 ! ! A22 A(4,13,14) 110.253 -DE/DX = 0.0 ! ! A23 A(4,13,26) 106.9832 -DE/DX = 0.0 ! ! A24 A(12,13,14) 108.8558 -DE/DX = 0.0 ! ! A25 A(12,13,26) 110.311 -DE/DX = 0.0 ! ! A26 A(14,13,26) 110.7588 -DE/DX = 0.0 ! ! A27 A(13,14,15) 112.3264 -DE/DX = 0.0 ! ! A28 A(13,14,16) 110.8655 -DE/DX = 0.0 ! ! A29 A(13,14,35) 107.6345 -DE/DX = 0.0 ! ! A30 A(15,14,16) 109.6195 -DE/DX = 0.0 ! ! A31 A(15,14,35) 108.4192 -DE/DX = 0.0 ! ! A32 A(16,14,35) 107.8239 -DE/DX = 0.0 ! ! A33 A(14,15,46) 110.9224 -DE/DX = 0.0 ! ! A34 A(14,15,47) 109.8917 -DE/DX = 0.0 ! ! A35 A(14,15,48) 110.7694 -DE/DX = 0.0 ! ! A36 A(46,15,47) 108.423 -DE/DX = 0.0 ! ! A37 A(46,15,48) 108.6608 -DE/DX = 0.0 ! ! A38 A(47,15,48) 108.0926 -DE/DX = 0.0 ! ! A39 A(1,16,8) 113.43 -DE/DX = 0.0 ! ! A40 A(1,16,14) 122.4267 -DE/DX = 0.0 ! ! A41 A(8,16,14) 124.1277 -DE/DX = 0.0 ! ! A42 A(1,17,18) 110.664 -DE/DX = 0.0 ! ! A43 A(1,17,36) 120.2883 -DE/DX = 0.0 ! ! A44 A(18,17,36) 129.0411 -DE/DX = 0.0 ! ! A45 A(8,18,17) 113.8488 -DE/DX = 0.0 ! ! A46 A(8,18,20) 119.7523 -DE/DX = 0.0 ! ! A47 A(17,18,20) 126.3938 -DE/DX = 0.0 ! ! A48 A(18,20,21) 121.2165 -DE/DX = 0.0 ! ! A49 A(18,20,25) 120.2251 -DE/DX = 0.0 ! ! A50 A(21,20,25) 118.5581 -DE/DX = 0.0 ! ! A51 A(20,21,22) 120.9853 -DE/DX = 0.0 ! ! A52 A(20,21,37) 120.3525 -DE/DX = 0.0 ! ! A53 A(22,21,37) 118.6589 -DE/DX = 0.0 ! ! A54 A(21,22,23) 119.8788 -DE/DX = 0.0 ! ! A55 A(21,22,38) 120.1474 -DE/DX = 0.0 ! ! A56 A(23,22,38) 119.9728 -DE/DX = 0.0 ! ! A57 A(19,23,22) 120.0921 -DE/DX = 0.0 ! ! A58 A(19,23,24) 120.1778 -DE/DX = 0.0 ! ! A59 A(22,23,24) 119.73 -DE/DX = 0.0 ! ! A60 A(23,24,25) 119.8859 -DE/DX = 0.0 ! ! A61 A(23,24,39) 119.9635 -DE/DX = 0.0 ! ! A62 A(25,24,39) 120.1504 -DE/DX = 0.0 ! ! A63 A(20,25,24) 120.9608 -DE/DX = 0.0 ! ! A64 A(20,25,40) 119.4919 -DE/DX = 0.0 ! ! A65 A(24,25,40) 119.546 -DE/DX = 0.0 ! ! A66 A(13,26,27) 120.3614 -DE/DX = 0.0 ! ! A67 A(13,26,31) 123.1377 -DE/DX = 0.0 ! ! A68 A(27,26,31) 116.4987 -DE/DX = 0.0 ! ! A69 A(26,27,28) 119.9106 -DE/DX = 0.0 ! ! A70 A(26,27,41) 119.7946 -DE/DX = 0.0 ! ! A71 A(28,27,41) 120.2946 -DE/DX = 0.0 ! ! A72 A(3,28,27) 118.276 -DE/DX = 0.0 ! ! A73 A(3,28,29) 118.6784 -DE/DX = 0.0 ! ! A74 A(27,28,29) 123.0456 -DE/DX = 0.0 ! ! A75 A(28,29,30) 117.7439 -DE/DX = 0.0 ! ! A76 A(28,29,42) 120.7824 -DE/DX = 0.0 ! ! A77 A(30,29,42) 121.4737 -DE/DX = 0.0 ! ! A78 A(29,30,31) 119.2137 -DE/DX = 0.0 ! ! A79 A(29,30,43) 121.2842 -DE/DX = 0.0 ! ! A80 A(31,30,43) 119.5021 -DE/DX = 0.0 ! ! A81 A(2,31,26) 119.3054 -DE/DX = 0.0 ! ! A82 A(2,31,30) 117.1074 -DE/DX = 0.0 ! ! A83 A(26,31,30) 123.5872 -DE/DX = 0.0 ! ! A84 L(9,19,23,38,-1) 179.9828 -DE/DX = 0.0 ! ! A85 L(9,19,23,38,-2) 180.0286 -DE/DX = 0.0 ! ! D1 D(17,1,16,8) -0.059 -DE/DX = 0.0 ! ! D2 D(17,1,16,14) 178.5574 -DE/DX = 0.0 ! ! D3 D(16,1,17,18) 0.3397 -DE/DX = 0.0 ! ! D4 D(16,1,17,36) -178.813 -DE/DX = 0.0 ! ! D5 D(34,4,13,12) 75.7769 -DE/DX = 0.0 ! ! D6 D(34,4,13,14) -44.0703 -DE/DX = 0.0 ! ! D7 D(34,4,13,26) -164.5816 -DE/DX = 0.0 ! ! D8 D(11,5,6,10) -0.2326 -DE/DX = 0.0 ! ! D9 D(12,5,6,10) -179.7777 -DE/DX = 0.0 ! ! D10 D(6,5,11,7) 0.2268 -DE/DX = 0.0 ! ! D11 D(6,5,11,33) -179.1588 -DE/DX = 0.0 ! ! D12 D(12,5,11,7) 179.7232 -DE/DX = 0.0 ! ! D13 D(12,5,11,33) 0.3376 -DE/DX = 0.0 ! ! D14 D(6,5,12,13) -92.5333 -DE/DX = 0.0 ! ! D15 D(6,5,12,44) 144.1207 -DE/DX = 0.0 ! ! D16 D(6,5,12,45) 27.8903 -DE/DX = 0.0 ! ! D17 D(11,5,12,13) 88.0233 -DE/DX = 0.0 ! ! D18 D(11,5,12,44) -35.3227 -DE/DX = 0.0 ! ! D19 D(11,5,12,45) -151.5531 -DE/DX = 0.0 ! ! D20 D(5,6,10,7) 0.1709 -DE/DX = 0.0 ! ! D21 D(5,6,10,32) 179.7615 -DE/DX = 0.0 ! ! D22 D(11,7,10,6) -0.041 -DE/DX = 0.0 ! ! D23 D(11,7,10,32) -179.6238 -DE/DX = 0.0 ! ! D24 D(10,7,11,5) -0.1136 -DE/DX = 0.0 ! ! D25 D(10,7,11,33) 179.2484 -DE/DX = 0.0 ! ! D26 D(18,8,16,1) -0.2398 -DE/DX = 0.0 ! ! D27 D(18,8,16,14) -178.829 -DE/DX = 0.0 ! ! D28 D(16,8,18,17) 0.5158 -DE/DX = 0.0 ! ! D29 D(16,8,18,20) 179.743 -DE/DX = 0.0 ! ! D30 D(5,12,13,4) 54.8629 -DE/DX = 0.0 ! ! D31 D(5,12,13,14) 175.5603 -DE/DX = 0.0 ! ! D32 D(5,12,13,26) -62.7196 -DE/DX = 0.0 ! ! D33 D(44,12,13,4) 177.0365 -DE/DX = 0.0 ! ! D34 D(44,12,13,14) -62.2661 -DE/DX = 0.0 ! ! D35 D(44,12,13,26) 59.4539 -DE/DX = 0.0 ! ! D36 D(45,12,13,4) -63.8683 -DE/DX = 0.0 ! ! D37 D(45,12,13,14) 56.8291 -DE/DX = 0.0 ! ! D38 D(45,12,13,26) 178.5492 -DE/DX = 0.0 ! ! D39 D(4,13,14,15) -62.5944 -DE/DX = 0.0 ! ! D40 D(4,13,14,16) 60.43 -DE/DX = 0.0 ! ! D41 D(4,13,14,35) 178.1334 -DE/DX = 0.0 ! ! D42 D(12,13,14,15) 177.07 -DE/DX = 0.0 ! ! D43 D(12,13,14,16) -59.9057 -DE/DX = 0.0 ! ! D44 D(12,13,14,35) 57.7978 -DE/DX = 0.0 ! ! D45 D(26,13,14,15) 55.6227 -DE/DX = 0.0 ! ! D46 D(26,13,14,16) 178.6471 -DE/DX = 0.0 ! ! D47 D(26,13,14,35) -63.6495 -DE/DX = 0.0 ! ! D48 D(4,13,26,27) -0.9336 -DE/DX = 0.0 ! ! D49 D(4,13,26,31) 179.6217 -DE/DX = 0.0 ! ! D50 D(12,13,26,27) 118.2919 -DE/DX = 0.0 ! ! D51 D(12,13,26,31) -61.1527 -DE/DX = 0.0 ! ! D52 D(14,13,26,27) -121.1219 -DE/DX = 0.0 ! ! D53 D(14,13,26,31) 59.4335 -DE/DX = 0.0 ! ! D54 D(13,14,15,46) 59.2427 -DE/DX = 0.0 ! ! D55 D(13,14,15,47) 179.1195 -DE/DX = 0.0 ! ! D56 D(13,14,15,48) -61.5112 -DE/DX = 0.0 ! ! D57 D(16,14,15,46) -64.4792 -DE/DX = 0.0 ! ! D58 D(16,14,15,47) 55.3976 -DE/DX = 0.0 ! ! D59 D(16,14,15,48) 174.7669 -DE/DX = 0.0 ! ! D60 D(35,14,15,46) 178.055 -DE/DX = 0.0 ! ! D61 D(35,14,15,47) -62.0683 -DE/DX = 0.0 ! ! D62 D(35,14,15,48) 57.3011 -DE/DX = 0.0 ! ! D63 D(13,14,16,1) 133.1006 -DE/DX = 0.0 ! ! D64 D(13,14,16,8) -48.433 -DE/DX = 0.0 ! ! D65 D(15,14,16,1) -102.3249 -DE/DX = 0.0 ! ! D66 D(15,14,16,8) 76.1415 -DE/DX = 0.0 ! ! D67 D(35,14,16,1) 15.5127 -DE/DX = 0.0 ! ! D68 D(35,14,16,8) -166.0209 -DE/DX = 0.0 ! ! D69 D(1,17,18,8) -0.5488 -DE/DX = 0.0 ! ! D70 D(1,17,18,20) -179.7154 -DE/DX = 0.0 ! ! D71 D(36,17,18,8) 178.5092 -DE/DX = 0.0 ! ! D72 D(36,17,18,20) -0.6573 -DE/DX = 0.0 ! ! D73 D(8,18,20,21) 168.5302 -DE/DX = 0.0 ! ! D74 D(8,18,20,25) -11.6566 -DE/DX = 0.0 ! ! D75 D(17,18,20,21) -12.3479 -DE/DX = 0.0 ! ! D76 D(17,18,20,25) 167.4654 -DE/DX = 0.0 ! ! D77 D(18,20,21,22) 179.4385 -DE/DX = 0.0 ! ! D78 D(18,20,21,37) -1.2275 -DE/DX = 0.0 ! ! D79 D(25,20,21,22) -0.3778 -DE/DX = 0.0 ! ! D80 D(25,20,21,37) 178.9562 -DE/DX = 0.0 ! ! D81 D(18,20,25,24) -179.5273 -DE/DX = 0.0 ! ! D82 D(18,20,25,40) 0.0605 -DE/DX = 0.0 ! ! D83 D(21,20,25,24) 0.2909 -DE/DX = 0.0 ! ! D84 D(21,20,25,40) 179.8786 -DE/DX = 0.0 ! ! D85 D(20,21,22,23) 0.2249 -DE/DX = 0.0 ! ! D86 D(20,21,22,38) 179.8538 -DE/DX = 0.0 ! ! D87 D(37,21,22,23) -179.1201 -DE/DX = 0.0 ! ! D88 D(37,21,22,38) 0.5088 -DE/DX = 0.0 ! ! D89 D(21,22,23,19) 179.9246 -DE/DX = 0.0 ! ! D90 D(21,22,23,24) 0.0211 -DE/DX = 0.0 ! ! D91 D(38,22,23,19) 0.295 -DE/DX = 0.0 ! ! D92 D(38,22,23,24) -179.6085 -DE/DX = 0.0 ! ! D93 D(19,23,24,25) 179.9901 -DE/DX = 0.0 ! ! D94 D(19,23,24,39) 0.1174 -DE/DX = 0.0 ! ! D95 D(22,23,24,25) -0.1065 -DE/DX = 0.0 ! ! D96 D(22,23,24,39) -179.9792 -DE/DX = 0.0 ! ! D97 D(23,24,25,20) -0.0527 -DE/DX = 0.0 ! ! D98 D(23,24,25,40) -179.6402 -DE/DX = 0.0 ! ! D99 D(39,24,25,20) 179.8197 -DE/DX = 0.0 ! ! D100 D(39,24,25,40) 0.2322 -DE/DX = 0.0 ! ! D101 D(13,26,27,28) -179.5227 -DE/DX = 0.0 ! ! D102 D(13,26,27,41) 0.6115 -DE/DX = 0.0 ! ! D103 D(31,26,27,28) -0.0423 -DE/DX = 0.0 ! ! D104 D(31,26,27,41) -179.9081 -DE/DX = 0.0 ! ! D105 D(13,26,31,2) -0.3691 -DE/DX = 0.0 ! ! D106 D(13,26,31,30) 179.5981 -DE/DX = 0.0 ! ! D107 D(27,26,31,2) -179.8337 -DE/DX = 0.0 ! ! D108 D(27,26,31,30) 0.1335 -DE/DX = 0.0 ! ! D109 D(26,27,28,3) 179.9478 -DE/DX = 0.0 ! ! D110 D(26,27,28,29) -0.062 -DE/DX = 0.0 ! ! D111 D(41,27,28,3) -0.187 -DE/DX = 0.0 ! ! D112 D(41,27,28,29) 179.8032 -DE/DX = 0.0 ! ! D113 D(3,28,29,30) -179.9313 -DE/DX = 0.0 ! ! D114 D(3,28,29,42) 0.0601 -DE/DX = 0.0 ! ! D115 D(27,28,29,30) 0.0785 -DE/DX = 0.0 ! ! D116 D(27,28,29,42) -179.9301 -DE/DX = 0.0 ! ! D117 D(28,29,30,31) 0.01 -DE/DX = 0.0 ! ! D118 D(28,29,30,43) -179.9611 -DE/DX = 0.0 ! ! D119 D(42,29,30,31) -179.9813 -DE/DX = 0.0 ! ! D120 D(42,29,30,43) 0.0476 -DE/DX = 0.0 ! ! D121 D(29,30,31,2) 179.8489 -DE/DX = 0.0 ! ! D122 D(29,30,31,26) -0.119 -DE/DX = 0.0 ! ! D123 D(43,30,31,2) -0.1795 -DE/DX = 0.0 ! ! D124 D(43,30,31,26) 179.8526 -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 0.498160D+01 0.126620D+02 0.422358D+02 x -0.481311D+01 -0.122337D+02 -0.408073D+02 y 0.379702D+00 0.965107D+00 0.321925D+01 z -0.122724D+01 -0.311932D+01 -0.104049D+02 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.430881D+03 0.638500D+02 0.710427D+02 aniso 0.260004D+03 0.385285D+02 0.428688D+02 xx 0.466807D+03 0.691737D+02 0.769661D+02 yx -0.711329D+02 -0.105408D+02 -0.117282D+02 yy 0.337680D+03 0.500390D+02 0.556759D+02 zx 0.477114D+02 0.707010D+01 0.786655D+01 zy -0.925679D+02 -0.137171D+02 -0.152624D+02 zz 0.488157D+03 0.723374D+02 0.804862D+02 ---------------------------------------------------------------------- Dipole orientation: 16 -12.84234374 -15.84137109 3.37305924 9 -4.71582277 -20.49083870 3.92324186 9 2.28560395 -17.70288458 -3.07100396 8 -6.73451994 -16.67070056 -2.90433073 7 -7.43663350 -22.10707396 -2.75030010 7 -8.59071484 -21.99724553 -5.04520894 7 -5.57162546 -25.01741469 -5.04592197 7 -11.31300327 -14.75898092 -1.09358843 7 -19.61272824 -9.71694780 -11.78618705 6 -7.40667716 -23.76851583 -6.34857992 6 -5.64974827 -23.92363955 -2.79632099 6 -8.18566777 -20.44045717 -0.69157228 6 -6.62198815 -17.94060409 -0.54839329 6 -7.75100568 -16.22148492 1.60392246 6 -6.22991562 -13.76204422 1.96892079 6 -10.48356969 -15.58855737 1.07149731 6 -15.01947773 -14.74707788 1.20951722 6 -13.88457433 -14.27717966 -1.07206564 6 -18.64985494 -10.48981552 -9.98213983 6 -15.12949659 -13.31605143 -3.36953590 6 -17.77617578 -13.23182932 -3.56798677 6 -18.93753856 -12.30584152 -5.72446621 6 -17.46172734 -11.44321852 -7.75393386 6 -14.81797130 -11.52549062 -7.58490458 6 -13.67594482 -12.45342167 -5.41509341 6 -3.83201234 -18.52769232 -0.03605699 6 -1.97821221 -17.84186687 -1.79109705 6 0.53385139 -18.39728564 -1.31915116 6 1.34129403 -19.62208862 0.84614751 6 -0.48120095 -20.31798650 2.61157403 6 -2.99427630 -19.76550160 2.13808537 1 -7.88769573 -24.17919614 -8.28815359 1 -4.48984591 -24.38998844 -1.18645279 1 -8.39945219 -15.88559882 -3.02525540 1 -7.68318705 -17.29607314 3.36145676 1 -16.96757961 -14.49572722 1.74954359 1 -18.94983983 -13.91243100 -2.03680411 1 -20.97888399 -12.25687682 -5.85173250 1 -13.67299320 -10.86154664 -9.14538592 1 -11.63654178 -12.50185844 -5.29150261 1 -2.51446226 -16.87664289 -3.50806405 1 3.32465586 -20.02012828 1.14553335 1 0.02985008 -21.27966149 4.34312092 1 -8.03532126 -21.48577859 1.07485897 1 -10.16668244 -19.98629396 -1.00731406 1 -6.19287942 -12.65447839 0.23053203 1 -7.09187521 -12.61733302 3.45305420 1 -4.28935562 -14.17859690 2.52721264 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.498160D+01 0.126620D+02 0.422358D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.498160D+01 0.126620D+02 0.422358D+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 0.430881D+03 0.638500D+02 0.710427D+02 aniso 0.260004D+03 0.385285D+02 0.428688D+02 xx 0.471603D+03 0.698844D+02 0.777568D+02 yx -0.596054D+02 -0.883261D+01 -0.982760D+01 yy 0.317022D+03 0.469778D+02 0.522699D+02 zx 0.569527D+02 0.843952D+01 0.939023D+01 zy -0.758414D+02 -0.112385D+02 -0.125046D+02 zz 0.504019D+03 0.746879D+02 0.831015D+02 ---------------------------------------------------------------------- 1\1\GINC-JACOL-X399-AORUS-GAMING-7\Freq\RB3LYP\6-311++G(d,p)\C22H17F2N 5O1S1\JACOL\15-Feb-2024\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check Ge nChk RB3LYP/6-311++G(d,p) Freq\\gaussian input\\0,1\S,-2.9351253518,8. 0783214332,6.7652500401\F,-1.9915881336,10.8035312496,2.7261358133\F,2 .4272638224,9.2718939622,-0.0541966285\O,1.1116172647,8.4529189357,4.4 942465092\N,1.1095828479,11.3005736854,5.0524153101\N,2.1261902096,11. 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I dispute that. I say that stupidity is far more abundant than hydrogen, and THAT is the basic building block of the universe. --Frank Zappa Job cpu time: 1 days 12 hours 19 minutes 58.8 seconds. Elapsed time: 0 days 9 hours 5 minutes 37.7 seconds. File lengths (MBytes): RWF= 2759 Int= 0 D2E= 0 Chk= 67 Scr= 1 Normal termination of Gaussian 16 at Thu Feb 15 12:11:47 2024.