Entering Gaussian System, Link 0=g16 Input=Isavuconazole_GALJUC_2113413_B3LYP_6311Gdp_opt_water.com Output=Isavuconazole_GALJUC_2113413_B3LYP_6311Gdp_opt_water.log Initial command: /opt/g16/l1.exe "/tmp/Gau-111026.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= 111028. 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 17-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=water) --------------------------------------------------------------- 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=1,74=-5/1,2,3; 4//1; 5/5=2,38=5,53=1/2; 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=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=1/2; 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ 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 = 0.02256 SCF Done: E(RB3LYP) = -1795.82695193 A.U. after 16 cycles NFock= 16 Conv=0.28D-08 -V/T= 2.0034 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.90251 -24.70842 -24.70377 -19.13642 -14.41395 Alpha occ. eigenvalues -- -14.35178 -14.33849 -14.32985 -14.32067 -10.27817 Alpha occ. eigenvalues -- -10.27449 -10.27329 -10.26211 -10.25006 -10.23457 Alpha occ. eigenvalues -- -10.23278 -10.23100 -10.23004 -10.22961 -10.22112 Alpha occ. eigenvalues -- -10.21744 -10.21623 -10.21419 -10.20731 -10.20693 Alpha occ. eigenvalues -- -10.20349 -10.20182 -10.19978 -10.19912 -10.19729 Alpha occ. eigenvalues -- -10.17321 -7.98857 -5.95121 -5.94751 -5.94494 Alpha occ. eigenvalues -- -1.24459 -1.24317 -1.09564 -1.05344 -0.99262 Alpha occ. eigenvalues -- -0.93243 -0.92235 -0.89372 -0.89214 -0.86003 Alpha occ. eigenvalues -- -0.83662 -0.82133 -0.81285 -0.79031 -0.77738 Alpha occ. eigenvalues -- -0.77206 -0.75474 -0.74260 -0.68891 -0.67304 Alpha occ. eigenvalues -- -0.65675 -0.64896 -0.64077 -0.64038 -0.62127 Alpha occ. eigenvalues -- -0.61078 -0.60366 -0.57451 -0.57320 -0.55885 Alpha occ. eigenvalues -- -0.55382 -0.55043 -0.53479 -0.52982 -0.51143 Alpha occ. eigenvalues -- -0.50525 -0.49432 -0.49322 -0.48545 -0.48310 Alpha occ. eigenvalues -- -0.47543 -0.47134 -0.46294 -0.45701 -0.45521 Alpha occ. eigenvalues -- -0.44791 -0.44677 -0.44502 -0.44066 -0.43751 Alpha occ. eigenvalues -- -0.43064 -0.41970 -0.41595 -0.41513 -0.40378 Alpha occ. eigenvalues -- -0.39632 -0.39221 -0.39040 -0.38446 -0.38051 Alpha occ. eigenvalues -- -0.37572 -0.37392 -0.36746 -0.36511 -0.35521 Alpha occ. eigenvalues -- -0.35262 -0.34937 -0.31689 -0.31061 -0.30606 Alpha occ. eigenvalues -- -0.30072 -0.29873 -0.29799 -0.28369 -0.28130 Alpha occ. eigenvalues -- -0.27767 -0.26142 -0.24479 Alpha virt. eigenvalues -- -0.08017 -0.05080 -0.04217 -0.03376 -0.02499 Alpha virt. eigenvalues -- -0.01832 -0.01207 -0.00841 -0.00025 0.00416 Alpha virt. eigenvalues -- 0.00752 0.00808 0.01094 0.01116 0.01414 Alpha virt. eigenvalues -- 0.02098 0.02255 0.02374 0.02638 0.02881 Alpha virt. eigenvalues -- 0.03005 0.03432 0.03979 0.04306 0.04471 Alpha virt. eigenvalues -- 0.05076 0.05203 0.05470 0.05562 0.06053 Alpha virt. eigenvalues -- 0.06235 0.06440 0.07019 0.07218 0.07351 Alpha virt. eigenvalues -- 0.07698 0.07940 0.08292 0.08404 0.08763 Alpha virt. eigenvalues -- 0.09142 0.09294 0.09855 0.09935 0.10050 Alpha virt. eigenvalues -- 0.10322 0.10432 0.10643 0.10854 0.11123 Alpha virt. eigenvalues -- 0.11349 0.11627 0.11843 0.12058 0.12152 Alpha virt. eigenvalues -- 0.12424 0.12603 0.12754 0.12818 0.13011 Alpha virt. eigenvalues -- 0.13095 0.13327 0.13471 0.13563 0.13694 Alpha virt. eigenvalues -- 0.13974 0.14098 0.14402 0.14571 0.14912 Alpha virt. eigenvalues -- 0.14995 0.15098 0.15492 0.15578 0.15823 Alpha virt. eigenvalues -- 0.15997 0.16275 0.16347 0.16504 0.16813 Alpha virt. eigenvalues -- 0.17123 0.17291 0.17396 0.17669 0.17972 Alpha virt. eigenvalues -- 0.18399 0.18564 0.18683 0.18810 0.18918 Alpha virt. eigenvalues -- 0.19208 0.19390 0.19846 0.19975 0.20231 Alpha virt. eigenvalues -- 0.20513 0.20625 0.20822 0.21018 0.21217 Alpha virt. eigenvalues -- 0.21797 0.21996 0.22085 0.22358 0.22593 Alpha virt. eigenvalues -- 0.22841 0.23001 0.23288 0.23487 0.23659 Alpha virt. eigenvalues -- 0.24212 0.24378 0.24401 0.24546 0.24934 Alpha virt. eigenvalues -- 0.25033 0.25273 0.25395 0.25627 0.25841 Alpha virt. eigenvalues -- 0.26212 0.26362 0.26495 0.26723 0.26865 Alpha virt. eigenvalues -- 0.27155 0.27225 0.27371 0.27587 0.27909 Alpha virt. eigenvalues -- 0.28050 0.28323 0.28354 0.28895 0.29033 Alpha virt. eigenvalues -- 0.29263 0.29449 0.29657 0.29952 0.30193 Alpha virt. eigenvalues -- 0.30469 0.30699 0.30993 0.31184 0.31526 Alpha virt. eigenvalues -- 0.31690 0.31856 0.32266 0.32545 0.32927 Alpha virt. eigenvalues -- 0.33069 0.33364 0.33721 0.33870 0.34321 Alpha virt. eigenvalues -- 0.34535 0.34789 0.35234 0.35375 0.35701 Alpha virt. eigenvalues -- 0.36158 0.36413 0.36640 0.36895 0.37144 Alpha virt. eigenvalues -- 0.37650 0.37933 0.38323 0.38828 0.39128 Alpha virt. eigenvalues -- 0.39394 0.40029 0.40445 0.41069 0.41333 Alpha virt. eigenvalues -- 0.41523 0.42027 0.42384 0.42693 0.42990 Alpha virt. eigenvalues -- 0.43564 0.44156 0.44613 0.44837 0.45241 Alpha virt. eigenvalues -- 0.45761 0.46252 0.46364 0.47006 0.47741 Alpha virt. eigenvalues -- 0.48064 0.48837 0.49295 0.50182 0.50750 Alpha virt. eigenvalues -- 0.51213 0.52292 0.52457 0.53057 0.53836 Alpha virt. eigenvalues -- 0.54173 0.54532 0.55044 0.55423 0.55674 Alpha virt. eigenvalues -- 0.56852 0.57125 0.57389 0.57968 0.58343 Alpha virt. eigenvalues -- 0.58679 0.58890 0.59156 0.59779 0.60095 Alpha virt. eigenvalues -- 0.60207 0.60959 0.61082 0.61709 0.61993 Alpha virt. eigenvalues -- 0.62147 0.63240 0.63413 0.63545 0.63788 Alpha virt. eigenvalues -- 0.64469 0.64816 0.65061 0.65695 0.66226 Alpha virt. eigenvalues -- 0.66332 0.66611 0.67115 0.67380 0.68276 Alpha virt. eigenvalues -- 0.68564 0.69054 0.69579 0.69995 0.70317 Alpha virt. eigenvalues -- 0.70496 0.71259 0.71873 0.72191 0.72529 Alpha virt. eigenvalues -- 0.72601 0.73529 0.74294 0.74793 0.75077 Alpha virt. eigenvalues -- 0.75636 0.76370 0.76505 0.76952 0.76984 Alpha virt. eigenvalues -- 0.77251 0.78004 0.78228 0.78737 0.79221 Alpha virt. eigenvalues -- 0.79825 0.80488 0.80914 0.81117 0.81848 Alpha virt. eigenvalues -- 0.81933 0.83133 0.83379 0.83852 0.84759 Alpha virt. eigenvalues -- 0.85095 0.85681 0.86212 0.86509 0.87322 Alpha virt. eigenvalues -- 0.87823 0.88228 0.88345 0.88539 0.88808 Alpha virt. eigenvalues -- 0.89530 0.89653 0.89998 0.90541 0.91085 Alpha virt. eigenvalues -- 0.91373 0.91964 0.92652 0.94035 0.94079 Alpha virt. eigenvalues -- 0.94445 0.94904 0.95327 0.95662 0.96040 Alpha virt. eigenvalues -- 0.96193 0.97254 0.97429 0.97696 0.98723 Alpha virt. eigenvalues -- 0.99281 0.99436 0.99775 1.00148 1.00331 Alpha virt. eigenvalues -- 1.01254 1.02069 1.02852 1.03245 1.03604 Alpha virt. eigenvalues -- 1.04054 1.04345 1.05216 1.05296 1.05755 Alpha virt. eigenvalues -- 1.05984 1.06868 1.07082 1.07623 1.08377 Alpha virt. eigenvalues -- 1.08847 1.09463 1.11399 1.11570 1.12931 Alpha virt. eigenvalues -- 1.12936 1.13728 1.13986 1.14936 1.15763 Alpha virt. eigenvalues -- 1.17676 1.18082 1.18747 1.19451 1.22306 Alpha virt. eigenvalues -- 1.22917 1.24818 1.25082 1.26611 1.27334 Alpha virt. eigenvalues -- 1.27446 1.28430 1.28977 1.29437 1.29941 Alpha virt. eigenvalues -- 1.31164 1.31508 1.32962 1.33478 1.34166 Alpha virt. eigenvalues -- 1.34319 1.36103 1.36275 1.38260 1.39927 Alpha virt. eigenvalues -- 1.40685 1.42135 1.42822 1.44168 1.44206 Alpha virt. eigenvalues -- 1.44980 1.45521 1.46664 1.47020 1.48406 Alpha virt. eigenvalues -- 1.49046 1.49763 1.50633 1.50759 1.51345 Alpha virt. eigenvalues -- 1.51528 1.51942 1.52045 1.53267 1.53578 Alpha virt. eigenvalues -- 1.54407 1.54872 1.55372 1.55728 1.57077 Alpha virt. eigenvalues -- 1.57165 1.57584 1.57861 1.59538 1.59991 Alpha virt. eigenvalues -- 1.60590 1.61301 1.61630 1.62335 1.62764 Alpha virt. eigenvalues -- 1.62964 1.63809 1.65114 1.65513 1.66325 Alpha virt. eigenvalues -- 1.67162 1.67656 1.68529 1.68793 1.69373 Alpha virt. eigenvalues -- 1.69706 1.69921 1.70442 1.71603 1.72141 Alpha virt. eigenvalues -- 1.72728 1.73522 1.73811 1.74193 1.75015 Alpha virt. eigenvalues -- 1.75755 1.75911 1.76436 1.76994 1.77265 Alpha virt. eigenvalues -- 1.78491 1.79097 1.79684 1.81189 1.81692 Alpha virt. eigenvalues -- 1.82315 1.83595 1.84951 1.86505 1.87380 Alpha virt. eigenvalues -- 1.88416 1.88729 1.90481 1.90728 1.91259 Alpha virt. eigenvalues -- 1.91619 1.92184 1.92804 1.93082 1.94609 Alpha virt. eigenvalues -- 1.94750 1.95777 1.96147 1.96592 1.96812 Alpha virt. eigenvalues -- 1.97555 1.98222 1.98453 1.99477 2.00453 Alpha virt. eigenvalues -- 2.01626 2.02480 2.04739 2.04985 2.05426 Alpha virt. eigenvalues -- 2.05688 2.07641 2.07734 2.08313 2.08792 Alpha virt. eigenvalues -- 2.09174 2.09527 2.09801 2.10739 2.11761 Alpha virt. eigenvalues -- 2.12825 2.13493 2.14213 2.14629 2.15405 Alpha virt. eigenvalues -- 2.17759 2.17973 2.20416 2.20692 2.22181 Alpha virt. eigenvalues -- 2.22300 2.25153 2.25213 2.26818 2.27407 Alpha virt. eigenvalues -- 2.28881 2.29576 2.30773 2.31631 2.33422 Alpha virt. eigenvalues -- 2.34132 2.34483 2.35238 2.36890 2.38027 Alpha virt. eigenvalues -- 2.39870 2.40976 2.41797 2.43209 2.44169 Alpha virt. eigenvalues -- 2.45052 2.45591 2.45736 2.46219 2.47201 Alpha virt. eigenvalues -- 2.50792 2.53065 2.54060 2.55970 2.57091 Alpha virt. eigenvalues -- 2.59277 2.60238 2.61370 2.61540 2.61581 Alpha virt. eigenvalues -- 2.62592 2.63345 2.63469 2.63585 2.64797 Alpha virt. eigenvalues -- 2.65362 2.66279 2.67518 2.67755 2.68940 Alpha virt. eigenvalues -- 2.69769 2.70387 2.71056 2.71426 2.72723 Alpha virt. eigenvalues -- 2.73631 2.74033 2.74885 2.76031 2.76298 Alpha virt. eigenvalues -- 2.76793 2.76866 2.77860 2.78473 2.78637 Alpha virt. eigenvalues -- 2.80167 2.80394 2.80691 2.81765 2.82147 Alpha virt. eigenvalues -- 2.82699 2.83028 2.84377 2.84917 2.85294 Alpha virt. eigenvalues -- 2.86683 2.88315 2.88678 2.90507 2.90703 Alpha virt. eigenvalues -- 2.91052 2.91866 2.92820 2.93023 2.93786 Alpha virt. eigenvalues -- 2.95282 2.96580 2.97001 2.97845 2.98835 Alpha virt. eigenvalues -- 3.00181 3.00835 3.01653 3.02403 3.05389 Alpha virt. eigenvalues -- 3.06413 3.06954 3.07821 3.08250 3.08966 Alpha virt. eigenvalues -- 3.10412 3.13028 3.13549 3.13960 3.17138 Alpha virt. eigenvalues -- 3.18174 3.18978 3.19461 3.19740 3.20917 Alpha virt. eigenvalues -- 3.23238 3.24061 3.25671 3.27292 3.30406 Alpha virt. eigenvalues -- 3.34785 3.36336 3.37534 3.40798 3.42275 Alpha virt. eigenvalues -- 3.43382 3.47274 3.49599 3.52244 3.53646 Alpha virt. eigenvalues -- 3.54393 3.55205 3.57313 3.58226 3.61095 Alpha virt. eigenvalues -- 3.65840 3.67700 3.68992 3.69803 3.74559 Alpha virt. eigenvalues -- 3.77730 3.79140 3.80382 3.80617 3.82310 Alpha virt. eigenvalues -- 3.83019 3.84132 3.85692 3.88238 3.91090 Alpha virt. eigenvalues -- 3.92233 3.94400 3.95205 3.97164 3.97319 Alpha virt. eigenvalues -- 3.97780 3.98700 4.01144 4.01636 4.03336 Alpha virt. eigenvalues -- 4.04855 4.06100 4.07639 4.09002 4.12608 Alpha virt. eigenvalues -- 4.12960 4.14951 4.17491 4.19578 4.20257 Alpha virt. eigenvalues -- 4.23443 4.25245 4.36198 4.46486 4.47547 Alpha virt. eigenvalues -- 4.59712 4.60964 4.64764 4.80795 4.82435 Alpha virt. eigenvalues -- 4.84527 4.86245 4.88425 5.07282 5.09812 Alpha virt. eigenvalues -- 5.21532 5.43303 5.52449 5.73139 6.33885 Alpha virt. eigenvalues -- 6.38708 6.44639 6.52018 6.71184 6.80751 Alpha virt. eigenvalues -- 8.04280 17.30679 17.48849 17.53842 23.55938 Alpha virt. eigenvalues -- 23.58939 23.75651 23.76670 23.85577 23.85877 Alpha virt. eigenvalues -- 23.88277 23.90469 23.92467 23.93422 23.93841 Alpha virt. eigenvalues -- 23.94684 23.99424 24.01077 24.01241 24.04897 Alpha virt. eigenvalues -- 24.08153 24.08818 24.09414 24.16048 24.17053 Alpha virt. eigenvalues -- 24.44758 35.48253 35.53774 35.64535 35.68376 Alpha virt. eigenvalues -- 35.88161 50.01838 66.80062 66.83457 189.22493 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 19.013487 0.000561 0.000006 -0.029332 -0.028623 0.010991 2 F 0.000561 8.997918 0.000136 -0.001103 -0.004652 0.000248 3 F 0.000006 0.000136 9.155245 0.000592 0.000573 0.000082 4 O -0.029332 -0.001103 0.000592 7.903792 0.004188 0.016247 5 N -0.028623 -0.004652 0.000573 0.004188 7.267818 0.087346 6 N 0.010991 0.000248 0.000082 0.016247 0.087346 7.036684 7 N -0.001104 -0.000361 0.000368 -0.003393 0.038216 -0.035476 8 N -0.131807 -0.000206 -0.000021 0.064855 0.000462 -0.007263 9 N 0.000040 0.000000 0.000000 -0.000000 -0.000000 0.000000 10 C 0.005374 -0.001797 0.000602 -0.000886 -0.076745 0.191919 11 C 0.010764 0.008912 -0.006536 -0.002114 -0.079842 -0.075064 12 C 0.089667 -0.117300 -0.002489 -0.083955 -0.597941 -0.568937 13 C 0.130225 -0.046612 -0.015216 0.342276 -0.106212 0.188952 14 C -0.100050 -0.045595 0.002281 0.192870 -0.012341 -0.043354 15 C -0.192371 0.003213 -0.002776 -0.021613 -0.008595 -0.007465 16 C -2.117364 -0.028183 0.000350 -0.109203 -0.062327 -0.028313 17 C -4.003584 -0.000456 -0.000003 -0.006517 0.042348 -0.015968 18 C 3.707680 -0.000040 0.000032 0.010873 0.016219 0.066950 19 C -0.020948 -0.000000 -0.000000 -0.000104 0.000140 -0.000185 20 C 0.238397 -0.000053 -0.000002 0.001576 0.006971 -0.003253 21 C -0.271114 -0.000023 0.000000 -0.003843 0.003723 0.001357 22 C -0.118113 -0.000001 -0.000000 -0.000004 0.000967 -0.000110 23 C -0.024272 -0.000001 -0.000000 -0.003113 -0.000983 -0.000661 24 C -0.061953 0.000002 0.000001 0.008697 0.001232 -0.002385 25 C 0.478200 0.000044 -0.000003 -0.004594 -0.023006 0.003949 26 C -0.024871 -0.185473 -0.088513 -0.658161 0.018810 0.206359 27 C 0.030111 0.069095 -0.220840 0.191732 0.336755 0.068630 28 C -0.004749 -0.008042 0.626071 0.162192 0.086056 -0.022871 29 C 0.005602 0.060069 -0.256860 0.020271 0.051108 0.037138 30 C -0.030306 -0.077717 0.042893 -0.007060 -0.049756 -0.088402 31 C 0.074812 0.552828 -0.007986 -0.124136 0.011126 0.091386 32 H 0.000274 -0.000032 -0.000002 0.000162 0.008995 -0.066867 33 H 0.003099 -0.006190 -0.000716 0.000397 -0.079590 -0.010002 34 H 0.032654 -0.001311 0.000808 0.116907 -0.025201 0.041804 35 H -0.044726 -0.009518 0.000190 0.028309 -0.000675 -0.006121 36 H -0.168605 0.000009 0.000000 -0.000259 -0.000197 0.000102 37 H 0.035425 -0.000002 0.000000 -0.000091 -0.000121 0.000095 38 H -0.001491 0.000000 0.000000 0.000033 0.000022 0.000012 39 H -0.000254 -0.000000 -0.000000 0.000170 0.000164 0.000120 40 H 0.001685 0.000052 0.000004 0.001861 -0.001305 -0.002373 41 H -0.001564 0.000741 -0.027357 0.011917 0.004095 -0.011466 42 H -0.000016 0.001426 -0.023677 -0.000129 0.000309 0.000320 43 H 0.000135 -0.016347 0.001620 -0.000219 -0.001832 -0.000736 44 H -0.019025 -0.014629 -0.000053 0.008089 -0.079471 -0.000225 45 H -0.102609 -0.002109 -0.000100 0.001379 0.044092 -0.011662 46 H 0.013953 -0.002001 0.000057 0.008592 -0.003501 0.001547 47 H -0.024566 0.002066 -0.000119 -0.000706 0.000693 -0.000173 48 H -0.017918 -0.002648 -0.000490 0.001571 0.002171 -0.000810 7 8 9 10 11 12 1 S -0.001104 -0.131807 0.000040 0.005374 0.010764 0.089667 2 F -0.000361 -0.000206 0.000000 -0.001797 0.008912 -0.117300 3 F 0.000368 -0.000021 0.000000 0.000602 -0.006536 -0.002489 4 O -0.003393 0.064855 -0.000000 -0.000886 -0.002114 -0.083955 5 N 0.038216 0.000462 -0.000000 -0.076745 -0.079842 -0.597941 6 N -0.035476 -0.007263 0.000000 0.191919 -0.075064 -0.568937 7 N 6.709794 0.000829 -0.000000 0.288339 0.278771 0.073931 8 N 0.000829 7.260237 0.000001 -0.006735 0.007085 0.481989 9 N -0.000000 0.000001 6.986856 0.000000 0.000000 -0.000001 10 C 0.288339 -0.006735 0.000000 5.479715 -0.242263 -0.136756 11 C 0.278771 0.007085 0.000000 -0.242263 6.345292 -0.441434 12 C 0.073931 0.481989 -0.000001 -0.136756 -0.441434 18.210083 13 C 0.015218 -0.598065 -0.000006 0.105243 -0.172013 -5.972319 14 C 0.011045 -0.248466 0.000032 0.013160 -0.026562 1.858335 15 C 0.002604 0.226351 -0.000000 -0.000610 -0.032418 -0.214128 16 C -0.001093 0.017905 -0.000227 -0.020779 0.044596 1.937393 17 C 0.000909 0.397536 0.000016 -0.010728 -0.004261 0.177091 18 C -0.000803 -0.384972 -0.006867 0.015881 0.004199 -1.021277 19 C 0.000005 -0.001614 -0.707081 -0.000239 -0.000083 0.001406 20 C 0.000210 -0.353637 0.036558 0.002660 -0.001912 0.101622 21 C -0.000001 -0.102735 0.027276 0.000272 -0.000422 -0.013920 22 C 0.000004 -0.045434 -0.026880 0.000651 -0.000441 0.004889 23 C 0.000004 0.027965 0.919750 -0.000373 -0.000006 0.006810 24 C -0.000116 0.070128 -0.004443 -0.002606 0.002823 -0.014900 25 C -0.000560 0.200499 0.028794 0.001359 0.005812 -0.020535 26 C -0.025297 -0.216688 -0.000001 0.028217 -0.029696 -3.243399 27 C -0.001354 -0.053340 0.000000 0.039552 0.022276 -3.126355 28 C 0.018336 0.014892 0.000000 0.027835 -0.119332 0.136564 29 C -0.016160 -0.005879 0.000000 -0.001563 0.025836 -0.388205 30 C 0.010206 -0.005244 -0.000000 0.007554 0.090435 -0.407675 31 C -0.036192 -0.111239 0.000000 -0.079859 0.045929 -0.396916 32 H -0.069680 -0.000445 0.000000 0.438336 0.015399 -0.007980 33 H -0.063426 0.000880 0.000000 0.033389 0.445934 0.025060 34 H -0.002011 0.007477 0.000007 -0.017269 0.027955 -0.021083 35 H 0.000653 0.014580 0.000001 -0.002341 -0.000445 0.090309 36 H 0.000020 0.017085 -0.000032 0.000005 -0.000505 -0.009375 37 H -0.000013 -0.000487 0.000079 -0.000019 0.000204 0.000967 38 H -0.000000 -0.000707 0.000007 0.000003 -0.000001 -0.000227 39 H 0.000001 -0.001405 0.001018 -0.000045 0.000064 0.000951 40 H -0.000053 0.013488 -0.000663 0.001379 -0.001225 -0.018515 41 H 0.001872 -0.005239 -0.000000 -0.004160 -0.007077 -0.002414 42 H -0.000178 -0.000005 0.000000 -0.000003 0.000719 -0.002214 43 H -0.000037 -0.000078 -0.000000 -0.000112 0.002560 -0.003911 44 H 0.002046 -0.004711 -0.000000 -0.020397 -0.028929 0.485445 45 H 0.006936 0.016430 -0.000003 -0.012761 0.039082 0.442213 46 H -0.000007 0.019644 0.000003 -0.000617 0.001485 0.016703 47 H 0.000042 -0.007704 -0.000000 0.000252 -0.001192 -0.018292 48 H 0.000232 0.014057 0.000000 0.000119 -0.005014 -0.034768 13 14 15 16 17 18 1 S 0.130225 -0.100050 -0.192371 -2.117364 -4.003584 3.707680 2 F -0.046612 -0.045595 0.003213 -0.028183 -0.000456 -0.000040 3 F -0.015216 0.002281 -0.002776 0.000350 -0.000003 0.000032 4 O 0.342276 0.192870 -0.021613 -0.109203 -0.006517 0.010873 5 N -0.106212 -0.012341 -0.008595 -0.062327 0.042348 0.016219 6 N 0.188952 -0.043354 -0.007465 -0.028313 -0.015968 0.066950 7 N 0.015218 0.011045 0.002604 -0.001093 0.000909 -0.000803 8 N -0.598065 -0.248466 0.226351 0.017905 0.397536 -0.384972 9 N -0.000006 0.000032 -0.000000 -0.000227 0.000016 -0.006867 10 C 0.105243 0.013160 -0.000610 -0.020779 -0.010728 0.015881 11 C -0.172013 -0.026562 -0.032418 0.044596 -0.004261 0.004199 12 C -5.972319 1.858335 -0.214128 1.937393 0.177091 -1.021277 13 C 22.267585 -1.232210 0.479983 -4.703150 -0.785695 0.820960 14 C -1.232210 10.649348 -0.739395 -0.030563 -0.498229 0.259980 15 C 0.479983 -0.739395 7.226346 -0.646796 0.274706 -0.602576 16 C -4.703150 -0.030563 -0.646796 16.083600 1.372960 -5.097533 17 C -0.785695 -0.498229 0.274706 1.372960 19.407994 -9.432716 18 C 0.820960 0.259980 -0.602576 -5.097533 -9.432716 17.783980 19 C -0.000174 -0.007014 0.000076 0.065977 0.020769 0.340511 20 C -0.086742 0.288765 -0.055487 -0.322874 -1.382280 1.228760 21 C -0.052298 0.023519 -0.020516 -0.689007 1.735641 -0.577578 22 C -0.004652 0.030797 -0.000796 0.114240 0.123995 -0.075587 23 C -0.005086 -0.031253 -0.003098 0.043922 -0.122986 -0.409083 24 C 0.049866 -0.076778 0.032652 0.291940 0.502040 -0.615916 25 C 0.138435 -0.182708 -0.004320 0.002564 -2.300633 0.439799 26 C 2.071828 -2.562845 0.605518 -0.443719 0.020419 -0.067212 27 C -0.622323 -0.554535 -0.016906 -1.070530 -0.056116 0.104817 28 C 2.042179 0.255841 0.056681 -0.250007 0.002113 -0.007258 29 C -1.226868 -0.164288 -0.038029 0.174055 -0.002794 0.012610 30 C 0.422059 -0.284546 -0.061933 -0.525807 0.010217 -0.011542 31 C -7.044876 -0.728268 -0.397264 1.535132 -0.031688 0.210691 32 H 0.010322 0.000278 0.000450 -0.001400 -0.000503 0.000716 33 H -0.025155 0.026880 -0.012183 0.009549 -0.003322 0.006015 34 H -0.201552 -0.234509 -0.137794 0.043126 -0.083445 0.015492 35 H -0.269518 0.426660 -0.255303 -0.044337 -0.071707 0.264426 36 H -0.005368 -0.016015 0.007924 0.072844 0.613045 -0.218628 37 H 0.002038 0.000964 -0.001693 -0.026410 -0.089792 0.032330 38 H 0.000080 0.000146 0.000115 0.000982 0.022993 -0.016485 39 H -0.002483 0.003053 -0.000775 -0.001070 -0.000788 -0.002487 40 H 0.067599 -0.025863 0.027392 0.001488 0.091835 -0.028322 41 H 0.021963 -0.006760 0.018012 0.008896 0.003913 -0.003787 42 H 0.012728 -0.003834 0.001896 0.001996 0.000040 0.000006 43 H 0.013715 -0.004928 0.003017 -0.011101 0.000041 -0.000745 44 H -0.088805 -0.152993 0.024445 0.090274 0.029740 -0.094775 45 H -0.188159 0.160056 -0.046200 -0.006819 0.109962 -0.075672 46 H -0.097108 0.082431 0.379381 -0.042336 -0.028359 0.054274 47 H 0.026800 -0.090204 0.503532 0.031256 0.042000 -0.106863 48 H -0.077848 -0.123143 0.463126 -0.011110 0.010158 0.022333 19 20 21 22 23 24 1 S -0.020948 0.238397 -0.271114 -0.118113 -0.024272 -0.061953 2 F -0.000000 -0.000053 -0.000023 -0.000001 -0.000001 0.000002 3 F -0.000000 -0.000002 0.000000 -0.000000 -0.000000 0.000001 4 O -0.000104 0.001576 -0.003843 -0.000004 -0.003113 0.008697 5 N 0.000140 0.006971 0.003723 0.000967 -0.000983 0.001232 6 N -0.000185 -0.003253 0.001357 -0.000110 -0.000661 -0.002385 7 N 0.000005 0.000210 -0.000001 0.000004 0.000004 -0.000116 8 N -0.001614 -0.353637 -0.102735 -0.045434 0.027965 0.070128 9 N -0.707081 0.036558 0.027276 -0.026880 0.919750 -0.004443 10 C -0.000239 0.002660 0.000272 0.000651 -0.000373 -0.002606 11 C -0.000083 -0.001912 -0.000422 -0.000441 -0.000006 0.002823 12 C 0.001406 0.101622 -0.013920 0.004889 0.006810 -0.014900 13 C -0.000174 -0.086742 -0.052298 -0.004652 -0.005086 0.049866 14 C -0.007014 0.288765 0.023519 0.030797 -0.031253 -0.076778 15 C 0.000076 -0.055487 -0.020516 -0.000796 -0.003098 0.032652 16 C 0.065977 -0.322874 -0.689007 0.114240 0.043922 0.291940 17 C 0.020769 -1.382280 1.735641 0.123995 -0.122986 0.502040 18 C 0.340511 1.228760 -0.577578 -0.075587 -0.409083 -0.615916 19 C 22.930436 -1.811523 -1.166628 0.843301 -12.000255 0.750676 20 C -1.811523 9.064316 0.507251 -1.227383 0.715940 -2.645179 21 C -1.166628 0.507251 7.182767 0.468659 0.109668 -0.370998 22 C 0.843301 -1.227383 0.468659 9.194245 -0.992180 -1.220188 23 C -12.000255 0.715940 0.109668 -0.992180 15.402644 -0.156688 24 C 0.750676 -2.645179 -0.370998 -1.220188 -0.156688 10.601978 25 C -1.301839 1.046504 -0.836596 -0.789076 0.375178 -0.792843 26 C -0.000058 -0.072093 -0.010005 -0.005918 0.004480 -0.010445 27 C -0.000062 0.001322 0.001770 0.001060 -0.001526 0.007455 28 C 0.000002 0.002633 0.000354 0.000165 -0.000251 0.001150 29 C -0.000006 -0.000626 0.000102 -0.000011 0.000001 -0.000342 30 C 0.000011 0.001166 0.000116 0.000020 -0.000043 0.000819 31 C -0.000090 -0.023713 0.000750 -0.001725 0.000120 -0.004267 32 H 0.000018 -0.000162 -0.000175 0.000007 -0.000011 0.000065 33 H -0.000009 0.000114 -0.000053 -0.000038 -0.000015 0.000060 34 H -0.000857 0.002548 0.000018 -0.003392 0.026482 -0.015462 35 H -0.000322 0.017270 0.011195 -0.000366 -0.001494 -0.009941 36 H 0.006091 -0.060250 0.023603 0.005899 0.007702 0.017020 37 H 0.017627 -0.030303 0.400860 0.036729 -0.012183 -0.034558 38 H -0.090892 0.034241 -0.018738 0.314128 -0.012809 0.052097 39 H -0.101193 0.067167 0.030118 0.067225 -0.023177 0.247185 40 H 0.041969 -0.127387 -0.023810 -0.042205 -0.093222 0.136403 41 H 0.000050 -0.002862 -0.000223 -0.000237 -0.000184 0.001014 42 H -0.000000 0.000010 0.000002 0.000000 -0.000000 -0.000007 43 H 0.000000 -0.000032 -0.000020 -0.000001 0.000001 0.000021 44 H 0.000059 -0.005395 -0.003955 -0.000963 0.000389 0.000259 45 H 0.001769 0.012201 0.011618 0.003838 0.001476 0.004916 46 H -0.000452 0.009089 0.005238 0.001086 0.001457 -0.008506 47 H 0.000099 -0.003328 -0.003355 0.000413 -0.000496 0.002067 48 H -0.000028 0.001016 0.001331 -0.000057 -0.000307 -0.000846 25 26 27 28 29 30 1 S 0.478200 -0.024871 0.030111 -0.004749 0.005602 -0.030306 2 F 0.000044 -0.185473 0.069095 -0.008042 0.060069 -0.077717 3 F -0.000003 -0.088513 -0.220840 0.626071 -0.256860 0.042893 4 O -0.004594 -0.658161 0.191732 0.162192 0.020271 -0.007060 5 N -0.023006 0.018810 0.336755 0.086056 0.051108 -0.049756 6 N 0.003949 0.206359 0.068630 -0.022871 0.037138 -0.088402 7 N -0.000560 -0.025297 -0.001354 0.018336 -0.016160 0.010206 8 N 0.200499 -0.216688 -0.053340 0.014892 -0.005879 -0.005244 9 N 0.028794 -0.000001 0.000000 0.000000 0.000000 -0.000000 10 C 0.001359 0.028217 0.039552 0.027835 -0.001563 0.007554 11 C 0.005812 -0.029696 0.022276 -0.119332 0.025836 0.090435 12 C -0.020535 -3.243399 -3.126355 0.136564 -0.388205 -0.407675 13 C 0.138435 2.071828 -0.622323 2.042179 -1.226868 0.422059 14 C -0.182708 -2.562845 -0.554535 0.255841 -0.164288 -0.284546 15 C -0.004320 0.605518 -0.016906 0.056681 -0.038029 -0.061933 16 C 0.002564 -0.443719 -1.070530 -0.250007 0.174055 -0.525807 17 C -2.300633 0.020419 -0.056116 0.002113 -0.002794 0.010217 18 C 0.439799 -0.067212 0.104817 -0.007258 0.012610 -0.011542 19 C -1.301839 -0.000058 -0.000062 0.000002 -0.000006 0.000011 20 C 1.046504 -0.072093 0.001322 0.002633 -0.000626 0.001166 21 C -0.836596 -0.010005 0.001770 0.000354 0.000102 0.000116 22 C -0.789076 -0.005918 0.001060 0.000165 -0.000011 0.000020 23 C 0.375178 0.004480 -0.001526 -0.000251 0.000001 -0.000043 24 C -0.792843 -0.010445 0.007455 0.001150 -0.000342 0.000819 25 C 9.077242 0.034645 0.006788 -0.001314 -0.000688 -0.001057 26 C 0.034645 16.993977 -0.905554 -3.106552 0.036865 -2.763812 27 C 0.006788 -0.905554 14.271086 -1.395062 -2.878290 2.800684 28 C -0.001314 -3.106552 -1.395062 13.121147 -1.791385 2.617047 29 C -0.000688 0.036865 -2.878290 -1.791385 11.768240 -3.968658 30 C -0.001057 -2.763812 2.800684 2.617047 -3.968658 19.022187 31 C 0.001479 -0.407798 -1.435530 -5.513361 4.178534 -11.374900 32 H 0.000312 0.001492 0.001109 0.001068 -0.000438 0.000072 33 H 0.000704 -0.028764 -0.023612 -0.006088 0.011099 0.008561 34 H 0.053791 0.328710 -0.136419 -0.115169 0.048927 -0.049010 35 H -0.023343 -0.353566 0.033777 0.017998 0.015805 0.130834 36 H -0.047432 0.001619 -0.000547 -0.000085 0.000009 0.000079 37 H 0.013517 0.000357 0.000080 -0.000013 0.000001 0.000005 38 H 0.020791 -0.000051 0.000008 0.000002 -0.000000 0.000001 39 H 0.007052 -0.000860 0.000073 -0.000001 -0.000013 0.000018 40 H 0.378192 -0.003638 0.005109 0.004552 -0.000247 0.000184 41 H 0.000485 -0.014859 0.579597 -0.219929 -0.223556 0.146106 42 H -0.000029 0.097288 -0.113778 -0.225683 0.590473 -0.143748 43 H 0.000074 0.000708 0.087129 0.097001 -0.204556 0.785180 44 H 0.001468 -0.009364 -0.011380 -0.012663 0.028538 -0.047101 45 H -0.032208 -0.132211 -0.004372 0.027525 -0.016420 0.019772 46 H 0.007783 -0.078055 0.020648 0.003174 0.003952 -0.011348 47 H -0.003356 0.045756 0.003233 0.005204 -0.000755 -0.003026 48 H -0.004509 0.037214 0.011242 -0.031181 0.003734 0.051604 31 32 33 34 35 36 1 S 0.074812 0.000274 0.003099 0.032654 -0.044726 -0.168605 2 F 0.552828 -0.000032 -0.006190 -0.001311 -0.009518 0.000009 3 F -0.007986 -0.000002 -0.000716 0.000808 0.000190 0.000000 4 O -0.124136 0.000162 0.000397 0.116907 0.028309 -0.000259 5 N 0.011126 0.008995 -0.079590 -0.025201 -0.000675 -0.000197 6 N 0.091386 -0.066867 -0.010002 0.041804 -0.006121 0.000102 7 N -0.036192 -0.069680 -0.063426 -0.002011 0.000653 0.000020 8 N -0.111239 -0.000445 0.000880 0.007477 0.014580 0.017085 9 N 0.000000 0.000000 0.000000 0.000007 0.000001 -0.000032 10 C -0.079859 0.438336 0.033389 -0.017269 -0.002341 0.000005 11 C 0.045929 0.015399 0.445934 0.027955 -0.000445 -0.000505 12 C -0.396916 -0.007980 0.025060 -0.021083 0.090309 -0.009375 13 C -7.044876 0.010322 -0.025155 -0.201552 -0.269518 -0.005368 14 C -0.728268 0.000278 0.026880 -0.234509 0.426660 -0.016015 15 C -0.397264 0.000450 -0.012183 -0.137794 -0.255303 0.007924 16 C 1.535132 -0.001400 0.009549 0.043126 -0.044337 0.072844 17 C -0.031688 -0.000503 -0.003322 -0.083445 -0.071707 0.613045 18 C 0.210691 0.000716 0.006015 0.015492 0.264426 -0.218628 19 C -0.000090 0.000018 -0.000009 -0.000857 -0.000322 0.006091 20 C -0.023713 -0.000162 0.000114 0.002548 0.017270 -0.060250 21 C 0.000750 -0.000175 -0.000053 0.000018 0.011195 0.023603 22 C -0.001725 0.000007 -0.000038 -0.003392 -0.000366 0.005899 23 C 0.000120 -0.000011 -0.000015 0.026482 -0.001494 0.007702 24 C -0.004267 0.000065 0.000060 -0.015462 -0.009941 0.017020 25 C 0.001479 0.000312 0.000704 0.053791 -0.023343 -0.047432 26 C -0.407798 0.001492 -0.028764 0.328710 -0.353566 0.001619 27 C -1.435530 0.001109 -0.023612 -0.136419 0.033777 -0.000547 28 C -5.513361 0.001068 -0.006088 -0.115169 0.017998 -0.000085 29 C 4.178534 -0.000438 0.011099 0.048927 0.015805 0.000009 30 C -11.374900 0.000072 0.008561 -0.049010 0.130834 0.000079 31 C 27.893573 -0.003345 -0.017586 0.243504 0.049889 0.000537 32 H -0.003345 0.469718 0.000224 -0.002397 -0.000353 -0.000001 33 H -0.017586 0.000224 0.480125 0.003445 0.005486 -0.000059 34 H 0.243504 -0.002397 0.003445 0.763189 0.041754 -0.001266 35 H 0.049889 -0.000353 0.005486 0.041754 0.708572 -0.000338 36 H 0.000537 -0.000001 -0.000059 -0.001266 -0.000338 0.435502 37 H 0.000168 -0.000006 0.000012 0.000912 -0.000065 -0.011235 38 H -0.000013 0.000003 0.000000 -0.000291 0.000016 0.001934 39 H -0.000078 -0.000034 0.000004 0.001662 0.000146 -0.000378 40 H -0.006943 0.000276 -0.000089 -0.062335 -0.006044 0.001714 41 H 0.043807 0.000492 -0.003417 -0.045694 -0.008242 0.000049 42 H 0.105112 -0.000010 -0.000331 0.000593 -0.000838 0.000000 43 H -0.468773 0.000004 0.000076 -0.000853 -0.001075 0.000000 44 H 0.246270 -0.000090 -0.016255 0.006100 -0.025598 0.000458 45 H -0.137667 -0.000938 0.003130 -0.004767 0.031631 0.001689 46 H -0.029770 -0.000082 0.000310 0.026973 0.019848 -0.000005 47 H -0.018022 0.000021 -0.000379 -0.011125 -0.041246 0.000129 48 H 0.055577 0.000022 -0.001240 -0.008730 -0.006100 0.000433 37 38 39 40 41 42 1 S 0.035425 -0.001491 -0.000254 0.001685 -0.001564 -0.000016 2 F -0.000002 0.000000 -0.000000 0.000052 0.000741 0.001426 3 F 0.000000 0.000000 -0.000000 0.000004 -0.027357 -0.023677 4 O -0.000091 0.000033 0.000170 0.001861 0.011917 -0.000129 5 N -0.000121 0.000022 0.000164 -0.001305 0.004095 0.000309 6 N 0.000095 0.000012 0.000120 -0.002373 -0.011466 0.000320 7 N -0.000013 -0.000000 0.000001 -0.000053 0.001872 -0.000178 8 N -0.000487 -0.000707 -0.001405 0.013488 -0.005239 -0.000005 9 N 0.000079 0.000007 0.001018 -0.000663 -0.000000 0.000000 10 C -0.000019 0.000003 -0.000045 0.001379 -0.004160 -0.000003 11 C 0.000204 -0.000001 0.000064 -0.001225 -0.007077 0.000719 12 C 0.000967 -0.000227 0.000951 -0.018515 -0.002414 -0.002214 13 C 0.002038 0.000080 -0.002483 0.067599 0.021963 0.012728 14 C 0.000964 0.000146 0.003053 -0.025863 -0.006760 -0.003834 15 C -0.001693 0.000115 -0.000775 0.027392 0.018012 0.001896 16 C -0.026410 0.000982 -0.001070 0.001488 0.008896 0.001996 17 C -0.089792 0.022993 -0.000788 0.091835 0.003913 0.000040 18 C 0.032330 -0.016485 -0.002487 -0.028322 -0.003787 0.000006 19 C 0.017627 -0.090892 -0.101193 0.041969 0.000050 -0.000000 20 C -0.030303 0.034241 0.067167 -0.127387 -0.002862 0.000010 21 C 0.400860 -0.018738 0.030118 -0.023810 -0.000223 0.000002 22 C 0.036729 0.314128 0.067225 -0.042205 -0.000237 0.000000 23 C -0.012183 -0.012809 -0.023177 -0.093222 -0.000184 -0.000000 24 C -0.034558 0.052097 0.247185 0.136403 0.001014 -0.000007 25 C 0.013517 0.020791 0.007052 0.378192 0.000485 -0.000029 26 C 0.000357 -0.000051 -0.000860 -0.003638 -0.014859 0.097288 27 C 0.000080 0.000008 0.000073 0.005109 0.579597 -0.113778 28 C -0.000013 0.000002 -0.000001 0.004552 -0.219929 -0.225683 29 C 0.000001 -0.000000 -0.000013 -0.000247 -0.223556 0.590473 30 C 0.000005 0.000001 0.000018 0.000184 0.146106 -0.143748 31 C 0.000168 -0.000013 -0.000078 -0.006943 0.043807 0.105112 32 H -0.000006 0.000003 -0.000034 0.000276 0.000492 -0.000010 33 H 0.000012 0.000000 0.000004 -0.000089 -0.003417 -0.000331 34 H 0.000912 -0.000291 0.001662 -0.062335 -0.045694 0.000593 35 H -0.000065 0.000016 0.000146 -0.006044 -0.008242 -0.000838 36 H -0.011235 0.001934 -0.000378 0.001714 0.000049 0.000000 37 H 0.541071 -0.027218 0.003830 -0.007646 0.000005 0.000000 38 H -0.027218 0.493784 -0.004268 0.004703 -0.000001 0.000000 39 H 0.003830 -0.004268 0.497830 -0.031176 -0.000089 0.000000 40 H -0.007646 0.004703 -0.031176 0.576182 0.003066 -0.000004 41 H 0.000005 -0.000001 -0.000089 0.003066 0.516239 -0.006192 42 H 0.000000 0.000000 0.000000 -0.000004 -0.006192 0.483930 43 H -0.000000 0.000000 -0.000000 0.000011 0.003800 -0.019734 44 H 0.000003 -0.000018 -0.000024 0.000035 0.002000 -0.000003 45 H -0.001689 0.000131 0.000131 -0.003886 -0.002042 -0.000215 46 H 0.000171 -0.000041 0.000474 -0.009209 -0.008830 -0.000036 47 H -0.000263 0.000027 -0.000139 0.004224 0.001816 0.000161 48 H -0.000050 0.000003 -0.000007 0.000662 0.003804 -0.000580 43 44 45 46 47 48 1 S 0.000135 -0.019025 -0.102609 0.013953 -0.024566 -0.017918 2 F -0.016347 -0.014629 -0.002109 -0.002001 0.002066 -0.002648 3 F 0.001620 -0.000053 -0.000100 0.000057 -0.000119 -0.000490 4 O -0.000219 0.008089 0.001379 0.008592 -0.000706 0.001571 5 N -0.001832 -0.079471 0.044092 -0.003501 0.000693 0.002171 6 N -0.000736 -0.000225 -0.011662 0.001547 -0.000173 -0.000810 7 N -0.000037 0.002046 0.006936 -0.000007 0.000042 0.000232 8 N -0.000078 -0.004711 0.016430 0.019644 -0.007704 0.014057 9 N -0.000000 -0.000000 -0.000003 0.000003 -0.000000 0.000000 10 C -0.000112 -0.020397 -0.012761 -0.000617 0.000252 0.000119 11 C 0.002560 -0.028929 0.039082 0.001485 -0.001192 -0.005014 12 C -0.003911 0.485445 0.442213 0.016703 -0.018292 -0.034768 13 C 0.013715 -0.088805 -0.188159 -0.097108 0.026800 -0.077848 14 C -0.004928 -0.152993 0.160056 0.082431 -0.090204 -0.123143 15 C 0.003017 0.024445 -0.046200 0.379381 0.503532 0.463126 16 C -0.011101 0.090274 -0.006819 -0.042336 0.031256 -0.011110 17 C 0.000041 0.029740 0.109962 -0.028359 0.042000 0.010158 18 C -0.000745 -0.094775 -0.075672 0.054274 -0.106863 0.022333 19 C 0.000000 0.000059 0.001769 -0.000452 0.000099 -0.000028 20 C -0.000032 -0.005395 0.012201 0.009089 -0.003328 0.001016 21 C -0.000020 -0.003955 0.011618 0.005238 -0.003355 0.001331 22 C -0.000001 -0.000963 0.003838 0.001086 0.000413 -0.000057 23 C 0.000001 0.000389 0.001476 0.001457 -0.000496 -0.000307 24 C 0.000021 0.000259 0.004916 -0.008506 0.002067 -0.000846 25 C 0.000074 0.001468 -0.032208 0.007783 -0.003356 -0.004509 26 C 0.000708 -0.009364 -0.132211 -0.078055 0.045756 0.037214 27 C 0.087129 -0.011380 -0.004372 0.020648 0.003233 0.011242 28 C 0.097001 -0.012663 0.027525 0.003174 0.005204 -0.031181 29 C -0.204556 0.028538 -0.016420 0.003952 -0.000755 0.003734 30 C 0.785180 -0.047101 0.019772 -0.011348 -0.003026 0.051604 31 C -0.468773 0.246270 -0.137667 -0.029770 -0.018022 0.055577 32 H 0.000004 -0.000090 -0.000938 -0.000082 0.000021 0.000022 33 H 0.000076 -0.016255 0.003130 0.000310 -0.000379 -0.001240 34 H -0.000853 0.006100 -0.004767 0.026973 -0.011125 -0.008730 35 H -0.001075 -0.025598 0.031631 0.019848 -0.041246 -0.006100 36 H 0.000000 0.000458 0.001689 -0.000005 0.000129 0.000433 37 H -0.000000 0.000003 -0.001689 0.000171 -0.000263 -0.000050 38 H 0.000000 -0.000018 0.000131 -0.000041 0.000027 0.000003 39 H -0.000000 -0.000024 0.000131 0.000474 -0.000139 -0.000007 40 H 0.000011 0.000035 -0.003886 -0.009209 0.004224 0.000662 41 H 0.003800 0.002000 -0.002042 -0.008830 0.001816 0.003804 42 H -0.019734 -0.000003 -0.000215 -0.000036 0.000161 -0.000580 43 H 0.491678 -0.001427 0.000551 -0.000142 0.000244 -0.000418 44 H -0.001427 0.547431 -0.068643 -0.002508 0.003799 -0.000174 45 H 0.000551 -0.068643 0.596509 0.002981 -0.005151 0.000351 46 H -0.000142 -0.002508 0.002981 0.503464 -0.035032 -0.030722 47 H 0.000244 0.003799 -0.005151 -0.035032 0.551369 -0.022483 48 H -0.000418 -0.000174 0.000351 -0.030722 -0.022483 0.543233 Mulliken charges: 1 1 S -0.341806 2 F -0.124921 3 F -0.178153 4 O -0.039015 5 N 0.208319 6 N -0.042097 7 N -0.203274 8 N 0.419752 9 N -0.254233 10 C -0.042152 11 C -0.147345 12 C -1.254209 13 C 0.400461 14 C -0.059194 15 C -0.816378 16 C 0.347014 17 C -0.079913 18 C -0.560808 19 C -1.809336 20 C 0.828170 21 C -0.381193 22 C -0.656559 23 C 2.251767 24 C -0.733198 25 C 0.045191 26 C 0.915219 27 C -0.066710 28 C -0.496787 29 C 0.113665 30 C -0.255138 31 C -0.939218 32 H 0.205114 33 H 0.233968 34 H 0.347106 35 H 0.274274 36 H 0.325081 37 H 0.156405 38 H 0.226990 39 H 0.242288 40 H 0.132093 41 H 0.232440 42 H 0.244234 43 H 0.249512 44 H 0.232723 45 H 0.315937 46 H 0.203949 47 H 0.172777 48 H 0.157187 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.341806 2 F -0.124921 3 F -0.178153 4 O 0.308091 5 N 0.208319 6 N -0.042097 7 N -0.203274 8 N 0.419752 9 N -0.254233 10 C 0.162963 11 C 0.086623 12 C -0.705549 13 C 0.400461 14 C 0.215080 15 C -0.282465 16 C 0.347014 17 C 0.245168 18 C -0.560808 19 C -1.809336 20 C 0.828170 21 C -0.224788 22 C -0.429568 23 C 2.251767 24 C -0.490910 25 C 0.177284 26 C 0.915219 27 C 0.165731 28 C -0.496787 29 C 0.357899 30 C -0.005626 31 C -0.939218 Electronic spatial extent (au): = 100231.0118 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -12.0001 Y= 1.1354 Z= -3.4631 Tot= 12.5413 Quadrupole moment (field-independent basis, Debye-Ang): XX= -207.6927 YY= -195.5489 ZZ= -242.5090 XY= -96.9881 XZ= -89.2122 YZ= -4.0947 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.5575 YY= 19.7013 ZZ= -27.2588 XY= -96.9881 XZ= -89.2122 YZ= -4.0947 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -315.8932 YYY= -5188.9169 ZZZ= -4052.9218 XYY= -1005.5803 XXY= -1730.6023 XXZ= -1245.1668 XZZ= -1008.2574 YZZ= -1561.8400 YYZ= -1199.3316 XYZ= -542.9311 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4192.6452 YYYY= -96091.5974 ZZZZ= -61278.4389 XXXY= -2293.0738 XXXZ= -2927.6644 YYYX= -11794.2761 YYYZ= -27571.1555 ZZZX= -12636.6298 ZZZY= -24080.4226 XXYY= -16687.3671 XXZZ= -11227.2908 YYZZ= -21821.2633 XXYZ= -8599.1453 YYXZ= -4832.0814 ZZXY= -5292.2452 N-N= 3.101587389046D+03 E-N=-1.041094526663D+04 KE= 1.789717153158D+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 0.001163397 -0.000772177 0.000699386 2 9 0.001086910 -0.000348585 -0.000559243 3 9 0.004366229 -0.001383848 -0.002414729 4 8 0.003725322 -0.000189382 0.001006009 5 7 0.001350543 0.002567615 -0.002556726 6 7 0.001108426 0.001885064 -0.001613436 7 7 0.002884450 0.000112525 0.001665117 8 7 0.002350925 0.000012098 -0.000728563 9 7 0.001613143 -0.000965818 0.001392442 10 6 0.003178431 0.000219865 0.002428334 11 6 -0.006014165 -0.003568748 -0.000383601 12 6 -0.003002707 -0.001250125 -0.000242316 13 6 -0.002551853 0.001045284 -0.001217248 14 6 -0.000090785 0.000328754 0.000102035 15 6 0.000202818 0.000150853 -0.000248884 16 6 -0.002030518 0.000614616 0.000490045 17 6 -0.000254005 0.000136919 -0.000289476 18 6 -0.000448513 0.000286290 -0.000075669 19 6 -0.002456052 0.001537945 -0.002316605 20 6 -0.000604863 0.000184879 -0.000418289 21 6 -0.000685807 0.000522787 0.001147677 22 6 -0.000357325 0.000052800 0.001632494 23 6 -0.000032189 0.000011912 0.000079254 24 6 0.001693717 -0.000675329 -0.001042291 25 6 0.000767387 -0.000241075 -0.000314761 26 6 -0.000161798 0.000290913 0.000475185 27 6 0.000649480 0.000120326 -0.000528081 28 6 -0.005463680 0.001763524 0.003228376 29 6 0.000729267 -0.000254411 -0.000416109 30 6 -0.000179816 -0.000033509 0.000255648 31 6 -0.000578991 0.000274382 -0.000029486 32 1 0.000312842 0.000081724 0.000219662 33 1 -0.000301982 -0.000165707 0.000384719 34 1 -0.001710414 -0.001693268 0.000806281 35 1 0.000511902 -0.000419350 0.000201071 36 1 -0.000354272 0.000214460 0.000045712 37 1 0.000225632 -0.000416161 0.000124139 38 1 -0.000592685 0.000266635 -0.000168063 39 1 -0.000183771 0.000045408 -0.000484869 40 1 0.000346519 -0.000318527 0.000130053 41 1 -0.000110643 -0.000167840 -0.000485928 42 1 -0.000489138 0.000200116 -0.000045862 43 1 0.000313049 -0.000034363 -0.000296173 44 1 0.000678180 -0.000281772 0.000655827 45 1 -0.000590361 0.000258448 -0.000428937 46 1 -0.000024682 -0.000416156 0.000077280 47 1 0.000229050 0.000434525 0.000078378 48 1 -0.000216600 -0.000024513 -0.000019777 ------------------------------------------------------------------- Cartesian Forces: Max 0.006014165 RMS 0.001350460 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005234084 RMS 0.000836864 Search for a local minimum. Step number 1 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00230 0.00230 0.00333 0.00629 Eigenvalues --- 0.01010 0.01116 0.01170 0.01379 0.01535 Eigenvalues --- 0.01592 0.01633 0.01691 0.01691 0.01761 Eigenvalues --- 0.01948 0.02050 0.02057 0.02117 0.02123 Eigenvalues --- 0.02144 0.02144 0.02158 0.02159 0.02188 Eigenvalues --- 0.02188 0.02194 0.02196 0.02212 0.02231 Eigenvalues --- 0.02236 0.02254 0.02270 0.02285 0.02320 Eigenvalues --- 0.02418 0.02478 0.02512 0.03820 0.04070 Eigenvalues --- 0.04640 0.04983 0.05356 0.05488 0.05554 Eigenvalues --- 0.05851 0.05977 0.07169 0.09698 0.12975 Eigenvalues --- 0.15994 0.15997 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16180 Eigenvalues --- 0.16887 0.17382 0.17958 0.22000 0.22039 Eigenvalues --- 0.22382 0.22963 0.23134 0.23503 0.23676 Eigenvalues --- 0.23976 0.24000 0.24602 0.24996 0.24996 Eigenvalues --- 0.24997 0.24998 0.24999 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25511 0.26574 0.28327 Eigenvalues --- 0.29171 0.29658 0.31311 0.32209 0.34564 Eigenvalues --- 0.34615 0.34677 0.34750 0.34795 0.34938 Eigenvalues --- 0.35321 0.35598 0.35642 0.35648 0.35676 Eigenvalues --- 0.35725 0.35776 0.35938 0.36093 0.36119 Eigenvalues --- 0.36242 0.38042 0.40979 0.41475 0.42147 Eigenvalues --- 0.42601 0.43203 0.43709 0.45148 0.45183 Eigenvalues --- 0.46333 0.46379 0.46432 0.46737 0.46956 Eigenvalues --- 0.47888 0.47913 0.48241 0.48743 0.50624 Eigenvalues --- 0.51180 0.52843 0.53153 0.54289 0.57950 Eigenvalues --- 0.61460 0.64031 1.30572 RFO step: Lambda=-9.61899933D-04 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05719186 RMS(Int)= 0.00067596 Iteration 2 RMS(Cart)= 0.00114878 RMS(Int)= 0.00000935 Iteration 3 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000935 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31318 -0.00064 0.00000 -0.00213 -0.00213 3.31106 R2 3.26319 -0.00111 0.00000 -0.00354 -0.00354 3.25965 R3 2.58693 -0.00127 0.00000 -0.00247 -0.00247 2.58446 R4 2.55770 0.00517 0.00000 0.00950 0.00950 2.56720 R5 2.66805 0.00302 0.00000 0.00690 0.00690 2.67495 R6 1.83800 0.00165 0.00000 0.00312 0.00312 1.84112 R7 2.56879 0.00216 0.00000 0.00370 0.00370 2.57249 R8 2.55691 -0.00365 0.00000 -0.00697 -0.00697 2.54994 R9 2.74305 0.00274 0.00000 0.00717 0.00717 2.75022 R10 2.49699 0.00010 0.00000 0.00023 0.00023 2.49722 R11 2.57352 0.00018 0.00000 0.00073 0.00074 2.57425 R12 2.49332 0.00523 0.00000 0.00858 0.00857 2.50190 R13 2.45905 0.00086 0.00000 0.00136 0.00137 2.46041 R14 2.61489 0.00045 0.00000 0.00102 0.00102 2.61590 R15 2.18417 0.00234 0.00000 0.00179 0.00179 2.18596 R16 2.03936 0.00039 0.00000 0.00107 0.00107 2.04043 R17 2.03896 -0.00019 0.00000 -0.00051 -0.00051 2.03845 R18 2.95366 -0.00004 0.00000 -0.00013 -0.00013 2.95353 R19 2.06009 -0.00086 0.00000 -0.00246 -0.00246 2.05763 R20 2.05776 -0.00040 0.00000 -0.00115 -0.00115 2.05660 R21 2.97926 -0.00093 0.00000 -0.00365 -0.00365 2.97561 R22 2.89648 0.00091 0.00000 0.00312 0.00312 2.89960 R23 2.91430 -0.00006 0.00000 -0.00020 -0.00020 2.91410 R24 2.85422 -0.00024 0.00000 -0.00078 -0.00078 2.85344 R25 2.06305 -0.00069 0.00000 -0.00198 -0.00198 2.06107 R26 2.06083 0.00023 0.00000 0.00066 0.00066 2.06149 R27 2.06388 -0.00041 0.00000 -0.00118 -0.00118 2.06270 R28 2.06202 0.00001 0.00000 0.00004 0.00004 2.06206 R29 2.59034 0.00017 0.00000 0.00032 0.00031 2.59066 R30 2.03705 0.00018 0.00000 0.00050 0.00050 2.03755 R31 2.78457 -0.00032 0.00000 -0.00091 -0.00091 2.78366 R32 2.70245 -0.00137 0.00000 -0.00334 -0.00334 2.69911 R33 2.65241 0.00118 0.00000 0.00261 0.00261 2.65502 R34 2.65080 0.00144 0.00000 0.00316 0.00316 2.65396 R35 2.61941 -0.00039 0.00000 -0.00080 -0.00080 2.61861 R36 2.04715 -0.00031 0.00000 -0.00088 -0.00088 2.04627 R37 2.65128 0.00122 0.00000 0.00271 0.00271 2.65399 R38 2.04636 -0.00008 0.00000 -0.00021 -0.00021 2.04615 R39 2.64891 0.00102 0.00000 0.00226 0.00226 2.65117 R40 2.62189 -0.00049 0.00000 -0.00103 -0.00103 2.62086 R41 2.04645 0.00001 0.00000 0.00003 0.00003 2.04648 R42 2.04434 -0.00008 0.00000 -0.00022 -0.00022 2.04412 R43 2.64279 0.00045 0.00000 0.00102 0.00102 2.64381 R44 2.63764 0.00021 0.00000 0.00052 0.00052 2.63816 R45 2.61740 -0.00034 0.00000 -0.00073 -0.00073 2.61667 R46 2.04179 -0.00019 0.00000 -0.00054 -0.00054 2.04125 R47 2.61778 -0.00044 0.00000 -0.00097 -0.00097 2.61681 R48 2.63077 -0.00042 0.00000 -0.00094 -0.00094 2.62983 R49 2.04514 0.00005 0.00000 0.00013 0.00013 2.04527 R50 2.61632 0.00007 0.00000 0.00017 0.00017 2.61648 R51 2.04592 -0.00013 0.00000 -0.00037 -0.00037 2.04555 A1 1.55778 0.00029 0.00000 0.00067 0.00067 1.55846 A2 1.88317 -0.00164 0.00000 -0.01018 -0.01018 1.87299 A3 1.90605 -0.00060 0.00000 -0.00334 -0.00334 1.90270 A4 2.10491 0.00214 0.00000 0.00901 0.00901 2.11392 A5 2.27221 -0.00154 0.00000 -0.00566 -0.00566 2.26655 A6 1.79120 0.00271 0.00000 0.01023 0.01024 1.80144 A7 1.79157 0.00124 0.00000 0.00702 0.00702 1.79859 A8 1.96913 -0.00119 0.00000 -0.00421 -0.00421 1.96493 A9 2.00717 -0.00289 0.00000 -0.01196 -0.01195 1.99521 A10 2.12380 0.00147 0.00000 0.00610 0.00610 2.12990 A11 2.15220 0.00143 0.00000 0.00586 0.00586 2.15806 A12 1.92879 -0.00046 0.00000 -0.00195 -0.00196 1.92683 A13 2.14953 -0.00019 0.00000 -0.00166 -0.00165 2.14787 A14 2.20485 0.00065 0.00000 0.00359 0.00359 2.20844 A15 1.98656 -0.00089 0.00000 -0.00347 -0.00347 1.98308 A16 1.90137 -0.00024 0.00000 -0.00539 -0.00539 1.89598 A17 1.84711 0.00082 0.00000 0.00856 0.00857 1.85568 A18 1.92397 0.00066 0.00000 0.00195 0.00194 1.92591 A19 1.90779 0.00009 0.00000 0.00252 0.00252 1.91031 A20 1.89370 -0.00042 0.00000 -0.00409 -0.00408 1.88962 A21 1.92020 0.00007 0.00000 -0.00290 -0.00297 1.91724 A22 1.92520 -0.00098 0.00000 -0.01010 -0.01014 1.91505 A23 1.86113 0.00074 0.00000 0.00968 0.00971 1.87084 A24 1.90342 -0.00003 0.00000 -0.00372 -0.00376 1.89965 A25 1.92298 -0.00043 0.00000 0.00064 0.00065 1.92363 A26 1.93079 0.00063 0.00000 0.00658 0.00660 1.93739 A27 1.95630 0.00052 0.00000 0.00106 0.00104 1.95734 A28 1.93655 -0.00142 0.00000 -0.01098 -0.01098 1.92558 A29 1.87902 0.00042 0.00000 0.00512 0.00513 1.88415 A30 1.91433 0.00059 0.00000 0.00103 0.00101 1.91534 A31 1.89446 -0.00043 0.00000 0.00065 0.00064 1.89510 A32 1.88083 0.00033 0.00000 0.00356 0.00358 1.88441 A33 1.93127 0.00043 0.00000 0.00355 0.00354 1.93481 A34 1.92321 -0.00055 0.00000 -0.00473 -0.00473 1.91848 A35 1.93229 0.00009 0.00000 0.00102 0.00101 1.93330 A36 1.89418 -0.00003 0.00000 -0.00102 -0.00101 1.89316 A37 1.89400 -0.00001 0.00000 0.00239 0.00238 1.89638 A38 1.88778 0.00006 0.00000 -0.00125 -0.00125 1.88653 A39 1.97859 0.00046 0.00000 0.00206 0.00205 1.98064 A40 2.12904 0.00109 0.00000 0.00432 0.00430 2.13334 A41 2.17538 -0.00155 0.00000 -0.00619 -0.00621 2.16917 A42 1.93100 -0.00013 0.00000 -0.00089 -0.00090 1.93010 A43 2.10483 -0.00030 0.00000 -0.00176 -0.00177 2.10306 A44 2.24704 0.00043 0.00000 0.00275 0.00275 2.24979 A45 1.98819 0.00057 0.00000 0.00239 0.00239 1.99058 A46 2.08930 -0.00015 0.00000 -0.00066 -0.00066 2.08864 A47 2.20555 -0.00041 0.00000 -0.00169 -0.00169 2.20386 A48 2.11680 -0.00046 0.00000 -0.00189 -0.00189 2.11492 A49 2.09713 -0.00009 0.00000 -0.00041 -0.00041 2.09672 A50 2.06924 0.00055 0.00000 0.00231 0.00231 2.07155 A51 2.11145 -0.00030 0.00000 -0.00117 -0.00117 2.11028 A52 2.09681 0.00045 0.00000 0.00249 0.00249 2.09930 A53 2.07475 -0.00015 0.00000 -0.00125 -0.00125 2.07350 A54 2.09447 -0.00066 0.00000 -0.00277 -0.00277 2.09170 A55 2.10013 -0.00035 0.00000 -0.00282 -0.00283 2.09730 A56 2.08854 0.00101 0.00000 0.00560 0.00560 2.09415 A57 2.09729 -0.00045 0.00000 -0.00190 -0.00190 2.09539 A58 2.10046 -0.00088 0.00000 -0.00361 -0.00361 2.09685 A59 2.08543 0.00133 0.00000 0.00551 0.00551 2.09094 A60 2.09596 -0.00095 0.00000 -0.00409 -0.00409 2.09187 A61 2.08851 0.00100 0.00000 0.00530 0.00530 2.09381 A62 2.09872 -0.00005 0.00000 -0.00121 -0.00121 2.09751 A63 2.10975 0.00002 0.00000 0.00024 0.00024 2.10999 A64 2.08190 0.00047 0.00000 0.00287 0.00287 2.08477 A65 2.09151 -0.00049 0.00000 -0.00311 -0.00311 2.08840 A66 2.09854 0.00084 0.00000 0.00324 0.00323 2.10177 A67 2.14909 -0.00002 0.00000 -0.00017 -0.00017 2.14891 A68 2.03548 -0.00082 0.00000 -0.00304 -0.00303 2.03245 A69 2.09446 -0.00000 0.00000 0.00009 0.00008 2.09454 A70 2.08738 0.00037 0.00000 0.00224 0.00223 2.08962 A71 2.10134 -0.00036 0.00000 -0.00230 -0.00231 2.09903 A72 2.06921 -0.00076 0.00000 -0.00297 -0.00297 2.06624 A73 2.07194 0.00003 0.00000 0.00017 0.00017 2.07211 A74 2.14203 0.00073 0.00000 0.00280 0.00280 2.14484 A75 2.05912 -0.00049 0.00000 -0.00241 -0.00241 2.05671 A76 2.10117 0.00078 0.00000 0.00454 0.00454 2.10571 A77 2.12289 -0.00029 0.00000 -0.00213 -0.00213 2.12076 A78 2.08004 0.00009 0.00000 0.00039 0.00038 2.08043 A79 2.12038 -0.00046 0.00000 -0.00280 -0.00280 2.11758 A80 2.08277 0.00038 0.00000 0.00241 0.00241 2.08518 A81 2.08436 -0.00036 0.00000 -0.00152 -0.00152 2.08284 A82 2.04360 -0.00014 0.00000 -0.00067 -0.00067 2.04293 A83 2.15523 0.00050 0.00000 0.00218 0.00218 2.15741 A84 3.13982 0.00012 0.00000 0.00662 0.00662 3.14644 A85 3.14455 -0.00013 0.00000 -0.00725 -0.00725 3.13731 D1 -0.00165 -0.00002 0.00000 -0.00241 -0.00242 -0.00407 D2 3.12088 0.00009 0.00000 0.00780 0.00783 3.12871 D3 0.00790 0.00001 0.00000 0.00114 0.00114 0.00904 D4 -3.10882 -0.00008 0.00000 -0.00274 -0.00273 -3.11155 D5 1.22354 0.00081 0.00000 0.05520 0.05522 1.27876 D6 -0.87706 0.00142 0.00000 0.06815 0.06812 -0.80895 D7 -2.97443 0.00076 0.00000 0.06006 0.06007 -2.91435 D8 -0.00166 -0.00000 0.00000 -0.00015 -0.00015 -0.00181 D9 3.13403 0.00001 0.00000 0.00070 0.00070 3.13473 D10 0.00036 0.00006 0.00000 0.00235 0.00234 0.00270 D11 -3.13525 0.00013 0.00000 0.00521 0.00520 -3.13005 D12 -3.13458 0.00003 0.00000 0.00132 0.00132 -3.13325 D13 0.01299 0.00011 0.00000 0.00419 0.00418 0.01717 D14 -1.65593 0.00006 0.00000 0.00557 0.00557 -1.65036 D15 2.47261 0.00002 0.00000 0.00954 0.00953 2.48214 D16 0.43949 0.00021 0.00000 0.01244 0.01245 0.45194 D17 1.47836 0.00008 0.00000 0.00664 0.00665 1.48501 D18 -0.67628 0.00004 0.00000 0.01062 0.01060 -0.66568 D19 -2.70940 0.00023 0.00000 0.01352 0.01353 -2.69588 D20 0.00249 -0.00006 0.00000 -0.00212 -0.00211 0.00038 D21 3.13688 -0.00002 0.00000 -0.00085 -0.00086 3.13603 D22 -0.00230 0.00009 0.00000 0.00350 0.00349 0.00119 D23 -3.13656 0.00006 0.00000 0.00221 0.00221 -3.13435 D24 0.00107 -0.00008 0.00000 -0.00336 -0.00338 -0.00230 D25 3.13645 -0.00017 0.00000 -0.00636 -0.00638 3.13007 D26 -0.00511 0.00003 0.00000 0.00300 0.00300 -0.00211 D27 -3.12704 -0.00012 0.00000 -0.00766 -0.00763 -3.13468 D28 0.01154 -0.00002 0.00000 -0.00211 -0.00211 0.00943 D29 3.13625 0.00001 0.00000 0.00043 0.00043 3.13668 D30 0.89708 0.00114 0.00000 0.07257 0.07258 0.96965 D31 3.01078 -0.00004 0.00000 0.05595 0.05595 3.06673 D32 -1.15004 0.00045 0.00000 0.06210 0.06210 -1.08793 D33 3.03938 0.00068 0.00000 0.06449 0.06449 3.10388 D34 -1.13009 -0.00050 0.00000 0.04787 0.04786 -1.08223 D35 0.99227 -0.00001 0.00000 0.05402 0.05402 1.04629 D36 -1.16377 0.00061 0.00000 0.06222 0.06222 -1.10155 D37 0.94993 -0.00057 0.00000 0.04559 0.04559 0.99552 D38 3.07230 -0.00008 0.00000 0.05175 0.05175 3.12405 D39 -1.06515 -0.00050 0.00000 -0.02314 -0.02312 -1.08827 D40 1.08164 -0.00039 0.00000 -0.02910 -0.02906 1.05257 D41 3.13583 -0.00054 0.00000 -0.02787 -0.02785 3.10798 D42 3.10738 0.00005 0.00000 -0.01087 -0.01089 3.09649 D43 -1.02902 0.00015 0.00000 -0.01682 -0.01683 -1.04585 D44 1.02518 0.00000 0.00000 -0.01560 -0.01563 1.00955 D45 0.98976 0.00020 0.00000 -0.01341 -0.01342 0.97634 D46 3.13654 0.00030 0.00000 -0.01936 -0.01936 3.11718 D47 -1.09244 0.00016 0.00000 -0.01814 -0.01815 -1.11060 D48 -0.02107 -0.00011 0.00000 0.02060 0.02062 -0.00045 D49 3.13449 -0.00015 0.00000 0.01786 0.01788 -3.13082 D50 2.06234 0.00017 0.00000 0.02318 0.02319 2.08552 D51 -1.06528 0.00014 0.00000 0.02044 0.02044 -1.04484 D52 -2.11483 0.00027 0.00000 0.02322 0.02321 -2.09163 D53 1.04073 0.00023 0.00000 0.02048 0.02046 1.06119 D54 1.02280 -0.00035 0.00000 0.00412 0.00412 1.02692 D55 3.11773 -0.00047 0.00000 0.00207 0.00206 3.11979 D56 -1.07784 -0.00069 0.00000 -0.00189 -0.00189 -1.07974 D57 -1.13648 0.00068 0.00000 0.01677 0.01677 -1.11971 D58 0.95844 0.00057 0.00000 0.01471 0.01471 0.97316 D59 3.04606 0.00035 0.00000 0.01076 0.01076 3.05682 D60 3.09591 0.00020 0.00000 0.01152 0.01153 3.10744 D61 -1.09235 0.00009 0.00000 0.00947 0.00947 -1.08288 D62 0.99527 -0.00014 0.00000 0.00552 0.00551 1.00078 D63 2.32084 0.00011 0.00000 0.03057 0.03057 2.35140 D64 -0.84203 0.00026 0.00000 0.04207 0.04205 -0.79997 D65 -1.79154 0.00020 0.00000 0.02501 0.02502 -1.76652 D66 1.32878 0.00035 0.00000 0.03651 0.03651 1.36529 D67 0.26774 0.00020 0.00000 0.02841 0.02842 0.29616 D68 -2.89512 0.00035 0.00000 0.03991 0.03990 -2.85522 D69 -0.01251 -0.00000 0.00000 0.00022 0.00022 -0.01230 D70 -3.13589 -0.00004 0.00000 -0.00253 -0.00254 -3.13843 D71 3.10163 0.00008 0.00000 0.00442 0.00442 3.10605 D72 -0.02175 0.00004 0.00000 0.00167 0.00167 -0.02008 D73 2.84466 0.00007 0.00000 0.00651 0.00651 2.85117 D74 -0.30087 0.00009 0.00000 0.00757 0.00757 -0.29330 D75 -0.31610 0.00012 0.00000 0.00943 0.00943 -0.30667 D76 2.82156 0.00014 0.00000 0.01049 0.01049 2.83204 D77 3.12484 0.00004 0.00000 0.00209 0.00208 3.12692 D78 -0.03777 0.00014 0.00000 0.00669 0.00669 -0.03109 D79 -0.01288 0.00002 0.00000 0.00105 0.00104 -0.01184 D80 3.10769 0.00012 0.00000 0.00565 0.00565 3.11334 D81 -3.12658 -0.00006 0.00000 -0.00278 -0.00278 -3.12936 D82 0.00836 -0.00008 0.00000 -0.00393 -0.00393 0.00443 D83 0.01118 -0.00004 0.00000 -0.00175 -0.00175 0.00943 D84 -3.13706 -0.00007 0.00000 -0.00290 -0.00290 -3.13997 D85 0.00566 0.00002 0.00000 0.00078 0.00077 0.00643 D86 3.13677 0.00005 0.00000 0.00213 0.00213 3.13890 D87 -3.11518 -0.00009 0.00000 -0.00381 -0.00381 -3.11899 D88 0.01594 -0.00006 0.00000 -0.00246 -0.00246 0.01348 D89 -3.14106 -0.00003 0.00000 -0.00122 -0.00122 3.14091 D90 0.00347 -0.00004 0.00000 -0.00192 -0.00191 0.00156 D91 0.01094 -0.00005 0.00000 -0.00252 -0.00252 0.00843 D92 -3.12771 -0.00007 0.00000 -0.00321 -0.00321 -3.13093 D93 3.13940 0.00001 0.00000 0.00052 0.00051 3.13991 D94 -0.00110 0.00006 0.00000 0.00262 0.00262 0.00152 D95 -0.00514 0.00003 0.00000 0.00122 0.00121 -0.00392 D96 3.13755 0.00007 0.00000 0.00332 0.00332 3.14087 D97 -0.00230 0.00002 0.00000 0.00063 0.00063 -0.00166 D98 -3.13720 0.00004 0.00000 0.00177 0.00176 -3.13543 D99 3.13820 -0.00003 0.00000 -0.00148 -0.00148 3.13672 D100 0.00329 -0.00001 0.00000 -0.00035 -0.00035 0.00295 D101 -3.13100 -0.00002 0.00000 -0.00131 -0.00131 -3.13231 D102 0.00630 0.00011 0.00000 0.00431 0.00432 0.01062 D103 -0.00249 0.00002 0.00000 0.00128 0.00128 -0.00122 D104 3.13481 0.00015 0.00000 0.00690 0.00690 -3.14148 D105 -0.01061 0.00006 0.00000 0.00298 0.00297 -0.00763 D106 3.13023 0.00004 0.00000 0.00205 0.00205 3.13227 D107 -3.13870 0.00001 0.00000 0.00028 0.00028 -3.13841 D108 0.00214 -0.00001 0.00000 -0.00065 -0.00064 0.00149 D109 -3.14002 -0.00004 0.00000 -0.00189 -0.00189 3.14128 D110 0.00173 -0.00003 0.00000 -0.00133 -0.00133 0.00040 D111 0.00590 -0.00017 0.00000 -0.00756 -0.00755 -0.00165 D112 -3.13554 -0.00016 0.00000 -0.00700 -0.00700 3.14065 D113 3.14136 0.00003 0.00000 0.00120 0.00120 -3.14063 D114 -0.00147 0.00005 0.00000 0.00197 0.00198 0.00050 D115 -0.00039 0.00002 0.00000 0.00064 0.00064 0.00025 D116 3.13997 0.00003 0.00000 0.00141 0.00142 3.14138 D117 -0.00005 -0.00000 0.00000 0.00003 0.00003 -0.00002 D118 -3.14062 -0.00002 0.00000 -0.00055 -0.00055 -3.14117 D119 -3.14039 -0.00002 0.00000 -0.00076 -0.00076 -3.14115 D120 0.00222 -0.00003 0.00000 -0.00134 -0.00133 0.00089 D121 3.13997 -0.00002 0.00000 -0.00092 -0.00092 3.13906 D122 -0.00088 -0.00000 0.00000 -0.00001 -0.00001 -0.00089 D123 -0.00262 -0.00001 0.00000 -0.00035 -0.00035 -0.00297 D124 3.13971 0.00001 0.00000 0.00055 0.00055 3.14027 Item Value Threshold Converged? Maximum Force 0.005234 0.000450 NO RMS Force 0.000837 0.000300 NO Maximum Displacement 0.219513 0.001800 NO RMS Displacement 0.057235 0.001200 NO Predicted change in Energy=-5.093458D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.968162 7.992141 6.726186 2 9 0 -1.965543 10.862620 2.753702 3 9 0 2.415159 9.275714 -0.053413 4 8 0 1.077320 8.409520 4.487875 5 7 0 1.093529 11.252920 5.085442 6 7 0 2.089709 11.070284 5.995063 7 7 0 2.642980 12.714621 4.554718 8 7 0 -0.489876 7.368001 6.498747 9 7 0 3.774021 4.148174 11.958700 10 6 0 2.993375 11.965646 5.637283 11 6 0 1.447675 12.241526 4.238073 12 6 0 -0.114288 10.441711 5.119685 13 6 0 -0.058548 9.195401 4.178204 14 6 0 -1.366565 8.343345 4.384463 15 6 0 -1.420531 7.123766 3.442279 16 6 0 -1.472953 7.884586 5.819124 17 6 0 -2.171357 7.284307 8.082457 18 6 0 -0.857752 7.024775 7.788353 19 6 0 2.990162 4.634881 11.261005 20 6 0 0.134930 6.420238 8.693332 21 6 0 -0.078260 6.375773 10.081327 22 6 0 0.851331 5.790312 10.925886 23 6 0 2.028543 5.238703 10.394544 24 6 0 2.257800 5.285169 9.011242 25 6 0 1.319134 5.871123 8.175144 26 6 0 0.082921 9.640834 2.716712 27 6 0 1.196258 9.254182 1.962852 28 6 0 1.320656 9.670177 0.648007 29 6 0 0.380192 10.469331 0.019966 30 6 0 -0.733167 10.863650 0.755919 31 6 0 -0.855970 10.447071 2.070626 32 1 0 3.923903 12.085349 6.171747 33 1 0 0.816203 12.579720 3.431562 34 1 0 0.895494 7.956747 5.331176 35 1 0 -2.222665 8.984830 4.171971 36 1 0 -2.713105 7.086675 8.993514 37 1 0 -0.969983 6.814702 10.511114 38 1 0 0.675956 5.764918 11.994061 39 1 0 3.164946 4.861240 8.598740 40 1 0 1.496515 5.900086 7.108478 41 1 0 1.955686 8.629975 2.410550 42 1 0 0.514145 10.773527 -1.010043 43 1 0 -1.503108 11.487898 0.320925 44 1 0 -0.964178 11.072201 4.863231 45 1 0 -0.232476 10.112448 6.150234 46 1 0 -0.559603 6.472659 3.600098 47 1 0 -2.328600 6.548128 3.630705 48 1 0 -1.431213 7.441408 2.398394 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.002552 0.000000 3 F 8.751610 5.439551 0.000000 4 O 4.642216 4.275988 4.812838 0.000000 5 N 5.460957 3.866169 5.662498 2.905559 0.000000 6 N 5.965867 5.195634 6.317473 3.221213 1.361301 7 N 7.648660 5.283185 5.754377 4.581446 2.195230 8 N 2.565771 5.330602 7.416832 2.753992 4.426872 9 N 9.360145 12.757679 13.131224 9.013573 10.242272 10 C 7.246680 5.841453 6.320925 4.199814 2.102837 11 C 6.614197 3.969231 5.305555 3.857957 1.349369 12 C 4.089723 3.033510 5.875253 2.439040 1.455354 13 C 4.050420 2.906107 4.902271 1.415522 2.526608 14 C 2.858692 3.060213 5.904701 2.446967 3.874153 15 C 3.732731 3.840600 5.618120 2.997615 5.105918 16 C 1.752136 4.302109 7.179090 2.924324 4.297765 17 C 1.724934 6.422018 9.549567 4.974036 5.949073 18 C 2.553003 6.426816 8.790448 4.068806 5.384277 19 C 8.205937 11.649805 12.242713 7.986373 9.248418 20 C 3.996214 7.708823 9.479385 4.746705 6.106603 21 C 4.713931 8.797029 10.832348 6.062854 7.079444 22 C 6.088846 10.022358 11.624913 6.954085 8.000595 23 C 6.782723 10.293864 11.207442 6.771089 8.076610 24 C 6.313466 9.386234 9.905412 5.622806 7.237506 25 C 4.997910 8.068220 8.972272 4.483067 6.209742 26 C 5.301243 2.385442 3.639538 2.375286 3.038261 27 C 6.451704 3.634488 2.356165 2.665209 3.708918 28 C 7.625879 4.081050 1.358502 4.048834 4.716724 29 C 7.894386 3.623597 2.360338 4.969006 5.175123 30 C 6.991770 2.347315 3.617805 4.819555 4.715200 31 C 5.671179 1.367635 4.072334 3.705714 3.679545 32 H 8.035068 6.918357 6.994496 4.944712 3.143885 33 H 6.798666 3.338568 5.061439 4.309820 2.138370 34 H 4.107936 4.824210 5.748292 0.974279 3.311247 35 H 2.839932 2.367212 6.280756 3.364622 4.120170 36 H 2.454730 7.331566 10.627224 6.034735 6.864480 37 H 4.439005 8.806488 11.363319 6.558529 7.307105 38 H 6.781638 10.878801 12.668550 7.968553 8.832981 39 H 7.136106 9.823591 9.742152 5.817876 7.582058 40 H 4.945319 7.454976 7.970663 3.652471 5.736541 41 H 6.578436 4.525317 2.588284 2.266143 3.844242 42 H 8.928147 4.508055 2.602390 6.011056 6.141696 43 H 7.442719 2.554060 4.515163 5.787788 5.431239 44 H 4.119869 2.344519 6.230624 3.376163 2.077546 45 H 3.508761 3.886221 6.796715 2.716426 2.047620 46 H 4.228759 4.686663 5.482196 2.686837 5.271621 47 H 3.475084 4.417668 6.596643 3.974897 5.996857 48 H 4.625506 3.480868 4.916362 3.405277 5.303035 6 7 8 9 10 6 N 0.000000 7 N 2.254893 0.000000 8 N 4.540359 6.494642 0.000000 9 N 9.290721 11.379025 7.639319 0.000000 10 C 1.321473 1.362236 5.832109 10.083779 0.000000 11 C 2.207041 1.323947 5.711042 11.424637 2.103114 12 C 2.453364 3.617711 3.389774 10.074705 3.499694 13 C 3.381002 4.452519 2.985021 10.034899 4.372345 14 C 4.687863 5.934096 2.487986 10.069467 5.805144 15 C 5.866302 7.000522 3.204335 10.409944 6.909733 16 C 4.782487 6.470615 1.301994 8.898647 6.052784 17 C 6.070216 8.069145 2.311390 7.759389 7.387034 18 C 5.316913 7.421985 1.384277 6.864397 6.623480 19 C 8.363934 10.506046 6.500747 1.156761 9.239393 20 C 5.720555 7.939628 2.470798 5.391464 6.947064 21 C 6.590606 8.839092 3.740164 4.829782 7.773747 22 C 7.329713 9.578508 4.887484 3.507912 8.407878 23 C 7.305239 9.506337 5.104271 2.585059 8.295432 24 C 6.526343 8.672123 4.266210 3.504168 7.520203 25 C 5.690151 7.854521 2.885042 4.828076 6.810802 26 C 4.100989 4.402310 4.449456 11.366964 4.733416 27 C 4.511674 4.559102 5.193752 11.516647 4.907454 28 C 5.580569 5.126361 6.542874 12.823545 5.741084 29 C 6.243827 5.543060 7.235321 13.928692 6.373534 30 C 5.954826 5.408820 6.727467 13.817187 6.239328 31 C 4.946375 4.853364 5.405825 12.605035 5.463018 32 H 2.103769 2.156740 6.468520 9.823953 1.079751 33 H 3.236009 2.148672 6.186719 12.351184 3.159489 34 H 3.400149 5.127763 1.905018 8.167939 4.534984 35 H 5.125363 6.142665 3.321232 10.953841 6.183807 36 H 6.922924 8.947867 3.353470 7.714268 8.223902 37 H 6.918556 9.129140 4.078693 5.631292 8.123710 38 H 8.132256 10.368768 5.841876 3.494728 9.177586 39 H 6.818175 8.848850 4.904237 3.488376 7.698847 40 H 5.321891 7.367086 2.544070 5.637453 6.418413 41 H 4.338410 4.664135 4.928154 10.703273 4.755555 42 H 7.186235 6.266287 8.305877 14.923484 7.194072 43 H 6.728935 6.051438 7.494376 14.736263 6.979274 44 H 3.256881 3.975464 4.076882 10.988101 4.130330 45 H 2.516758 4.193473 2.778436 9.239203 3.755473 46 H 5.821758 7.080249 3.034578 9.697925 6.851765 47 H 6.749929 7.974712 3.504106 10.599870 7.854888 48 H 6.204971 7.003968 4.207660 11.372744 7.108876 11 12 13 14 15 11 C 0.000000 12 C 2.540926 0.000000 13 C 3.398701 1.562940 0.000000 14 C 4.810114 2.551840 1.574627 0.000000 15 C 5.920419 3.940650 2.586166 1.542075 0.000000 16 C 5.478386 2.978937 2.532073 1.509976 2.496194 17 C 7.242286 4.793616 4.833160 3.929938 4.703272 18 C 6.718183 4.398861 4.287601 3.685646 4.383478 19 C 10.467182 9.004038 8.958741 8.945424 9.315645 20 C 7.447149 5.385658 5.303333 4.951685 5.521591 21 C 8.418976 6.414907 6.541983 6.163224 6.814553 22 C 9.311317 7.501992 7.612734 7.363915 7.933714 23 C 9.342327 7.712792 7.658609 7.568794 7.986461 24 C 8.475279 6.881929 6.634277 6.625372 6.922709 25 C 7.489932 5.681619 5.378137 5.262521 5.610248 26 C 3.307672 2.540586 1.534400 2.562398 3.020339 27 C 3.763517 3.618473 2.546719 3.641687 3.684421 28 C 4.417753 4.759226 3.819674 4.789858 4.669719 29 C 4.698150 5.123710 4.371079 5.159439 5.113476 30 C 4.333590 4.427583 3.866549 4.463122 4.655720 31 C 3.636574 3.137974 2.577682 3.168629 3.639302 32 H 3.145662 4.485016 5.309042 6.722056 7.786545 33 H 1.078699 2.878656 3.574393 4.859977 5.896655 34 H 4.456356 2.690619 1.942628 2.482465 3.102541 35 H 4.907324 2.732382 2.174346 1.090671 2.153934 36 H 8.154680 5.746013 5.889024 4.963440 5.699854 37 H 8.639823 6.554000 6.826726 6.326917 7.089918 38 H 10.133970 8.351881 8.567107 8.290124 8.909247 39 H 8.742600 7.348391 6.979757 7.100689 7.261867 40 H 6.960997 5.213093 4.675877 4.646181 4.842268 41 H 4.079364 3.860905 2.738877 3.875028 3.838225 42 H 5.528943 6.170786 5.453106 6.208345 6.073459 43 H 4.961766 5.104059 4.713904 5.139960 5.366127 44 H 2.752305 1.088852 2.193583 2.799605 4.221078 45 H 3.318470 1.088308 2.181772 2.744783 4.204369 46 H 6.141336 4.273268 2.828177 2.183090 1.090891 47 H 6.858858 4.720193 3.530006 2.171742 1.091536 48 H 5.891821 4.259288 2.851040 2.182233 1.091196 16 17 18 19 20 16 C 0.000000 17 C 2.443519 0.000000 18 C 2.235087 1.370917 0.000000 19 C 7.752036 6.615430 5.707657 0.000000 20 C 3.604259 2.537469 1.473048 4.234713 0.000000 21 C 4.731603 3.033475 2.507297 3.719887 1.404976 22 C 5.988931 4.410640 3.780076 2.453962 2.427824 23 C 6.340004 5.212428 4.279367 1.428309 2.806406 24 C 5.555638 4.947386 3.772049 2.453704 2.428173 25 C 4.171405 3.766857 2.493863 3.720641 1.404416 26 C 3.889744 6.279030 5.783613 10.320686 6.789325 27 C 4.885827 7.257465 6.567014 10.536208 7.379499 28 C 6.142722 8.553221 7.920111 11.864956 8.757586 29 C 6.614021 9.036512 8.587509 12.931114 9.575102 30 C 5.920991 8.279991 8.012965 12.767833 9.137835 31 C 4.582382 6.919207 6.663671 11.534181 7.813930 32 H 6.848124 7.990809 7.147521 9.070937 7.266925 33 H 5.743254 7.654917 7.255424 11.364275 8.129550 34 H 2.419264 4.174602 3.159140 7.112335 3.774045 35 H 2.117951 4.264542 4.333939 9.815805 5.707723 36 H 3.500199 1.078227 2.213274 6.609090 2.940333 37 H 4.838637 2.749946 2.733158 4.582216 2.163508 38 H 6.873183 5.071131 4.650535 2.677668 3.408366 39 H 6.194917 5.883361 4.638934 2.677581 3.408873 40 H 3.797159 4.039553 2.696243 4.590774 2.153191 41 H 4.891783 7.142397 6.277966 9.765319 6.904450 42 H 7.676721 10.102482 9.661626 13.942462 10.641918 43 H 6.573807 8.852012 8.723441 13.668894 9.922779 44 H 3.366521 5.115548 4.994929 9.899869 6.125232 45 H 2.571339 3.935877 3.550793 8.155312 4.498306 46 H 2.784209 4.831984 4.234997 8.641051 5.140638 47 H 2.703225 4.514951 4.435833 9.495852 5.631654 48 H 3.449571 5.734202 5.436369 10.294223 6.566723 21 22 23 24 25 21 C 0.000000 22 C 1.385707 0.000000 23 C 2.414468 1.404431 0.000000 24 C 2.791357 2.428824 1.402940 0.000000 25 C 2.416798 2.791406 2.414322 1.386901 0.000000 26 C 8.057553 9.099863 9.061639 7.957577 6.747846 27 C 8.707426 9.615265 9.376043 8.158415 7.074797 28 C 10.089479 10.995836 10.730054 9.489481 8.431525 29 C 10.871908 11.876627 11.734922 10.547227 9.409147 30 C 10.369820 11.475086 11.496528 10.402677 9.175083 31 C 9.019513 10.149674 10.234017 9.193092 7.933190 32 H 7.993835 8.465815 8.264440 7.555203 7.029582 33 H 9.138293 10.112477 10.190360 9.296317 8.231633 34 H 5.100158 5.999681 5.857411 4.747220 3.552106 35 H 6.806331 8.078970 8.415857 7.561786 6.185864 36 H 2.937878 4.256738 5.278363 5.287309 4.290251 37 H 1.082842 2.130397 3.389472 3.873974 3.403991 38 H 2.144886 1.082774 2.159827 3.410220 3.874156 39 H 3.874307 3.410513 2.158425 1.082953 2.146234 40 H 3.397649 3.873101 3.393922 2.139670 1.081702 41 H 8.249798 9.044016 8.674686 7.405952 6.422383 42 H 11.946115 12.938799 12.766843 11.558052 10.442664 43 H 11.109881 12.266664 12.369430 11.319889 10.059918 44 H 7.076002 8.243191 8.577966 7.815169 6.575218 45 H 5.425865 6.531642 6.846880 6.139175 4.949403 46 H 6.499800 7.491562 7.374662 6.215173 4.982223 47 H 6.834051 7.994116 8.151613 7.181943 5.866534 48 H 7.873597 8.980771 8.986670 7.873243 6.587947 26 27 28 29 30 26 C 0.000000 27 C 1.399043 0.000000 28 C 2.410889 1.384683 0.000000 29 C 2.836761 2.432562 1.384758 0.000000 30 C 2.450711 2.787428 2.377858 1.391647 0.000000 31 C 1.396052 2.376181 2.713873 2.394535 1.384584 32 H 5.715423 5.759370 6.566708 7.281058 7.246519 33 H 3.112197 3.655237 4.058089 4.035199 3.536171 34 H 3.214319 3.622071 5.004865 5.898098 5.659999 35 H 2.804255 4.079435 5.044120 5.120327 4.173485 36 H 7.330739 8.331351 9.622536 10.076478 9.275972 37 H 8.357532 9.149669 10.520535 11.191223 10.564747 38 H 10.071922 10.633476 12.016639 12.868485 12.420890 39 H 8.181788 8.198090 9.473196 10.620777 10.617629 40 H 5.939617 6.149600 7.482126 8.507125 8.364416 41 H 2.150074 1.080185 2.142859 3.402985 3.867433 42 H 3.918883 3.407608 2.148713 1.082311 2.163916 43 H 3.415688 3.869365 3.374126 2.162145 1.082458 44 H 2.784381 4.047823 4.995423 5.062411 4.119086 45 H 3.480082 4.506891 5.734312 6.171136 5.469335 46 H 3.351200 3.674301 4.740711 5.447380 5.234527 47 H 4.026866 4.746481 5.653384 5.979199 5.425268 48 H 2.689127 3.221715 3.950196 4.255165 3.859628 31 32 33 34 35 31 C 0.000000 32 H 6.507713 0.000000 33 H 3.032574 4.172627 0.000000 34 H 4.461000 5.188755 4.998670 0.000000 35 H 2.902008 7.168864 4.765098 3.481900 0.000000 36 H 7.916286 8.774907 8.576997 5.214570 5.204883 37 H 9.189610 8.399997 9.303008 5.622814 6.816407 38 H 11.078984 9.186749 10.944295 7.017574 8.941752 39 H 9.486071 7.658595 9.580776 5.040789 8.101027 40 H 7.182563 6.710228 7.655067 2.783862 5.654292 41 H 3.364936 5.473581 4.235726 3.179197 4.548312 42 H 3.387375 8.057631 4.804313 6.949153 6.127221 43 H 2.136250 8.002594 4.030799 6.582167 4.649049 44 H 2.863763 5.160622 2.737162 3.658333 2.533524 45 H 4.140521 4.600901 3.818159 2.567143 3.024219 46 H 4.268848 7.630039 6.262383 2.704894 3.066565 47 H 4.450195 8.729920 6.805112 3.907760 2.498341 48 H 3.077718 8.030047 5.702681 3.778935 2.480751 36 37 38 39 40 36 H 0.000000 37 H 2.327135 0.000000 38 H 4.715512 2.451589 0.000000 39 H 6.297610 4.956897 4.305799 0.000000 40 H 4.762589 4.300938 4.955855 2.466525 0.000000 41 H 8.216739 8.801925 10.084142 7.345704 5.452858 42 H 11.139083 12.272408 13.936249 11.589245 9.519762 43 H 9.800441 11.223321 13.181916 11.585574 9.289362 44 H 6.000200 7.072829 9.039138 8.341446 6.151984 45 H 4.836638 5.516912 7.340066 6.716610 4.653132 46 H 5.839822 6.931634 8.513878 6.438584 4.106604 47 H 5.403480 7.018328 8.921125 7.596446 5.210217 48 H 6.727904 8.149953 9.966324 8.137951 5.756055 41 42 43 44 45 41 H 0.000000 42 H 4.286410 0.000000 43 H 4.949496 2.520141 0.000000 44 H 4.528324 6.063827 4.593016 0.000000 45 H 4.579412 7.229387 6.122680 1.764338 0.000000 46 H 3.520755 6.395608 6.065954 4.786958 4.456262 47 H 4.917110 6.889974 6.003116 4.883441 4.842122 48 H 3.589419 5.148289 4.549189 4.413185 4.758964 46 47 48 46 H 0.000000 47 H 1.770870 0.000000 48 H 1.772646 1.766874 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): 0.2258870 0.0713427 0.0652454 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 3105.5304644975 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ 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-111028.chk" B after Tr= 0.042554 -0.016960 0.021353 Rot= 0.999999 0.000655 0.000470 -0.000789 Ang= 0.13 deg. ExpMin= 3.60D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1646. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2431 618. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1646. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3673 727. Error on total polarization charges = 0.02255 SCF Done: E(RB3LYP) = -1795.82724379 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 0.001068335 -0.000486407 -0.000444047 2 9 0.000048738 -0.000507596 -0.000066214 3 9 0.001590778 -0.000592953 -0.000906068 4 8 0.003124496 0.002398805 -0.003216824 5 7 0.002999461 0.001299320 0.000801044 6 7 -0.000307127 -0.001498492 0.001599384 7 7 0.001107356 0.001776030 -0.000672708 8 7 -0.000822136 -0.001051909 0.001113778 9 7 0.000005620 -0.000253484 0.000335854 10 6 -0.002756055 -0.000377933 -0.001906115 11 6 -0.000406527 -0.000938805 0.000805183 12 6 -0.000500194 -0.000397697 -0.000648121 13 6 -0.000796240 0.000429050 -0.000108358 14 6 0.000624013 0.000016737 -0.000529601 15 6 -0.000288941 -0.000049761 -0.000150045 16 6 -0.002830009 0.001239973 0.000186411 17 6 0.000356441 0.000070613 -0.000303592 18 6 0.000286970 -0.000320408 0.000932334 19 6 0.000247199 0.000381346 -0.000517084 20 6 0.000042141 -0.000037955 -0.000104878 21 6 -0.000095569 0.000024405 -0.000182667 22 6 0.000314675 -0.000163281 0.000050892 23 6 -0.000406055 -0.000046175 0.000269016 24 6 0.000302604 -0.000191038 0.000146777 25 6 -0.000328510 0.000289701 0.000123001 26 6 -0.000095488 -0.000479314 0.000387391 27 6 0.000145910 -0.000187144 0.000050369 28 6 -0.002316411 0.000875026 0.001495594 29 6 0.000767413 -0.000276280 -0.000491030 30 6 -0.000181016 -0.000022574 0.000250260 31 6 -0.000565634 -0.000087476 0.000196210 32 1 -0.000223599 -0.000078654 -0.000106885 33 1 0.000483008 0.000390154 0.000100571 34 1 -0.000711926 -0.001451043 0.001890416 35 1 -0.000131837 0.000120860 -0.000138320 36 1 -0.000007471 0.000061774 -0.000103689 37 1 0.000028605 -0.000060264 -0.000039173 38 1 0.000008152 -0.000004135 -0.000093983 39 1 -0.000097495 0.000029237 0.000046694 40 1 0.000073714 -0.000122108 0.000046632 41 1 0.000098139 -0.000100705 0.000056834 42 1 -0.000157710 0.000052557 0.000059885 43 1 0.000044279 -0.000007540 -0.000051907 44 1 0.000209441 0.000297112 -0.000007906 45 1 0.000226700 0.000079673 -0.000211352 46 1 -0.000064077 -0.000034984 -0.000014645 47 1 -0.000081149 -0.000061707 -0.000002433 48 1 -0.000033013 0.000055450 0.000073115 ------------------------------------------------------------------- Cartesian Forces: Max 0.003216824 RMS 0.000835631 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002710261 RMS 0.000611026 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= -2.92D-04 DEPred=-5.09D-04 R= 5.73D-01 TightC=F SS= 1.41D+00 RLast= 2.44D-01 DXNew= 5.0454D-01 7.3245D-01 Trust test= 5.73D-01 RLast= 2.44D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Eigenvalues --- 0.00226 0.00230 0.00253 0.00371 0.00648 Eigenvalues --- 0.00977 0.01107 0.01180 0.01299 0.01404 Eigenvalues --- 0.01591 0.01633 0.01691 0.01712 0.01761 Eigenvalues --- 0.01948 0.02046 0.02057 0.02116 0.02123 Eigenvalues --- 0.02142 0.02145 0.02157 0.02158 0.02186 Eigenvalues --- 0.02188 0.02195 0.02197 0.02215 0.02232 Eigenvalues --- 0.02236 0.02254 0.02269 0.02284 0.02320 Eigenvalues --- 0.02421 0.02476 0.02514 0.03998 0.04238 Eigenvalues --- 0.04622 0.05046 0.05344 0.05447 0.05581 Eigenvalues --- 0.05857 0.06521 0.07145 0.09666 0.12856 Eigenvalues --- 0.15360 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 0.16457 Eigenvalues --- 0.17316 0.17697 0.18487 0.21986 0.22094 Eigenvalues --- 0.22356 0.22839 0.23369 0.23552 0.23680 Eigenvalues --- 0.23859 0.24488 0.24541 0.24747 0.24997 Eigenvalues --- 0.24998 0.24999 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25357 0.26567 0.28299 0.28449 Eigenvalues --- 0.29465 0.30513 0.32023 0.33415 0.34572 Eigenvalues --- 0.34673 0.34698 0.34755 0.34794 0.34953 Eigenvalues --- 0.35360 0.35587 0.35645 0.35651 0.35675 Eigenvalues --- 0.35727 0.35775 0.35952 0.36097 0.36172 Eigenvalues --- 0.36262 0.37193 0.40888 0.41453 0.42173 Eigenvalues --- 0.42653 0.42751 0.43220 0.45148 0.45171 Eigenvalues --- 0.46274 0.46382 0.46431 0.46721 0.46947 Eigenvalues --- 0.47899 0.47937 0.48239 0.48785 0.50391 Eigenvalues --- 0.50967 0.51799 0.53135 0.53664 0.58358 Eigenvalues --- 0.61524 0.64231 1.30299 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-5.85654082D-04. DidBck=F Rises=F RFO-DIIS coefs: 0.86275 0.13725 Iteration 1 RMS(Cart)= 0.06054253 RMS(Int)= 0.00085967 Iteration 2 RMS(Cart)= 0.00145990 RMS(Int)= 0.00000937 Iteration 3 RMS(Cart)= 0.00000091 RMS(Int)= 0.00000935 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31106 -0.00109 0.00029 -0.00376 -0.00346 3.30760 R2 3.25965 0.00008 0.00049 -0.00221 -0.00173 3.25792 R3 2.58446 -0.00023 0.00034 -0.00187 -0.00153 2.58293 R4 2.56720 0.00192 -0.00130 0.00846 0.00716 2.57435 R5 2.67495 0.00112 -0.00095 0.00614 0.00519 2.68014 R6 1.84112 0.00244 -0.00043 0.00518 0.00475 1.84587 R7 2.57249 -0.00109 -0.00051 0.00090 0.00040 2.57288 R8 2.54994 0.00003 0.00096 -0.00433 -0.00337 2.54657 R9 2.75022 0.00105 -0.00098 0.00644 0.00546 2.75568 R10 2.49722 0.00001 -0.00003 0.00012 0.00009 2.49731 R11 2.57425 -0.00011 -0.00010 0.00030 0.00020 2.57445 R12 2.50190 -0.00053 -0.00118 0.00484 0.00367 2.50557 R13 2.46041 0.00133 -0.00019 0.00233 0.00215 2.46256 R14 2.61590 0.00034 -0.00014 0.00117 0.00102 2.61693 R15 2.18596 0.00031 -0.00025 0.00130 0.00105 2.18701 R16 2.04043 -0.00025 -0.00015 0.00019 0.00004 2.04048 R17 2.03845 -0.00024 0.00007 -0.00078 -0.00071 2.03774 R18 2.95353 0.00026 0.00002 0.00060 0.00062 2.95415 R19 2.05763 0.00001 0.00034 -0.00153 -0.00119 2.05644 R20 2.05660 -0.00025 0.00016 -0.00122 -0.00106 2.05554 R21 2.97561 0.00194 0.00050 0.00297 0.00347 2.97908 R22 2.89960 -0.00138 -0.00043 -0.00131 -0.00174 2.89786 R23 2.91410 0.00015 0.00003 0.00023 0.00026 2.91436 R24 2.85344 0.00171 0.00011 0.00331 0.00341 2.85686 R25 2.06107 0.00020 0.00027 -0.00085 -0.00057 2.06049 R26 2.06149 -0.00003 -0.00009 0.00035 0.00026 2.06175 R27 2.06270 0.00010 0.00016 -0.00055 -0.00038 2.06232 R28 2.06206 -0.00005 -0.00001 -0.00008 -0.00009 2.06198 R29 2.59066 -0.00045 -0.00004 -0.00049 -0.00054 2.59012 R30 2.03755 -0.00010 -0.00007 0.00013 0.00006 2.03762 R31 2.78366 0.00017 0.00013 -0.00024 -0.00011 2.78354 R32 2.69911 0.00001 0.00046 -0.00210 -0.00164 2.69747 R33 2.65502 -0.00006 -0.00036 0.00155 0.00119 2.65621 R34 2.65396 -0.00011 -0.00043 0.00183 0.00139 2.65536 R35 2.61861 0.00023 0.00011 -0.00018 -0.00007 2.61854 R36 2.04627 -0.00006 0.00012 -0.00068 -0.00056 2.04572 R37 2.65399 -0.00026 -0.00037 0.00130 0.00093 2.65492 R38 2.04615 -0.00009 0.00003 -0.00032 -0.00029 2.04586 R39 2.65117 -0.00012 -0.00031 0.00124 0.00093 2.65211 R40 2.62086 0.00027 0.00014 -0.00025 -0.00011 2.62075 R41 2.04648 -0.00011 -0.00000 -0.00020 -0.00020 2.04628 R42 2.04412 -0.00004 0.00003 -0.00021 -0.00018 2.04394 R43 2.64381 -0.00035 -0.00014 0.00008 -0.00006 2.64375 R44 2.63816 -0.00020 -0.00007 0.00002 -0.00005 2.63811 R45 2.61667 -0.00037 0.00010 -0.00102 -0.00092 2.61575 R46 2.04125 0.00015 0.00007 -0.00005 0.00003 2.04128 R47 2.61681 -0.00022 0.00013 -0.00092 -0.00079 2.61602 R48 2.62983 0.00037 0.00013 -0.00001 0.00012 2.62995 R49 2.04527 -0.00006 -0.00002 -0.00004 -0.00006 2.04522 R50 2.61648 0.00002 -0.00002 0.00015 0.00013 2.61662 R51 2.04555 -0.00002 0.00005 -0.00026 -0.00021 2.04534 A1 1.55846 0.00071 -0.00009 0.00218 0.00210 1.56055 A2 1.87299 -0.00015 0.00140 -0.00709 -0.00569 1.86729 A3 1.90270 0.00103 0.00046 0.00064 0.00110 1.90380 A4 2.11392 -0.00070 -0.00124 0.00380 0.00256 2.11648 A5 2.26655 -0.00033 0.00078 -0.00441 -0.00364 2.26290 A6 1.80144 -0.00198 -0.00141 0.00063 -0.00078 1.80066 A7 1.79859 -0.00183 -0.00096 -0.00087 -0.00183 1.79676 A8 1.96493 0.00094 0.00058 0.00037 0.00096 1.96589 A9 1.99521 0.00231 0.00164 -0.00058 0.00105 1.99627 A10 2.12990 -0.00120 -0.00084 0.00014 -0.00070 2.12920 A11 2.15806 -0.00110 -0.00080 0.00043 -0.00038 2.15768 A12 1.92683 0.00047 0.00027 0.00018 0.00045 1.92728 A13 2.14787 0.00034 0.00023 0.00075 0.00097 2.14884 A14 2.20844 -0.00082 -0.00049 -0.00098 -0.00148 2.20696 A15 1.98308 0.00108 0.00048 0.00127 0.00175 1.98483 A16 1.89598 -0.00044 0.00074 -0.00289 -0.00215 1.89382 A17 1.85568 -0.00056 -0.00118 0.00058 -0.00060 1.85508 A18 1.92591 0.00013 -0.00027 0.00479 0.00452 1.93043 A19 1.91031 -0.00047 -0.00035 -0.00192 -0.00227 1.90804 A20 1.88962 0.00020 0.00056 -0.00218 -0.00163 1.88799 A21 1.91724 -0.00091 0.00041 -0.00315 -0.00274 1.91450 A22 1.91505 0.00217 0.00139 0.00753 0.00893 1.92398 A23 1.87084 -0.00082 -0.00133 -0.00059 -0.00192 1.86892 A24 1.89965 -0.00013 0.00052 -0.00072 -0.00020 1.89946 A25 1.92363 0.00136 -0.00009 0.00230 0.00220 1.92583 A26 1.93739 -0.00167 -0.00091 -0.00532 -0.00622 1.93117 A27 1.95734 -0.00056 -0.00014 0.00274 0.00255 1.95989 A28 1.92558 0.00271 0.00151 0.01015 0.01164 1.93722 A29 1.88415 -0.00086 -0.00070 -0.00482 -0.00550 1.87864 A30 1.91534 -0.00109 -0.00014 0.00134 0.00114 1.91647 A31 1.89510 0.00047 -0.00009 -0.00487 -0.00496 1.89014 A32 1.88441 -0.00072 -0.00049 -0.00524 -0.00572 1.87869 A33 1.93481 0.00010 -0.00049 0.00279 0.00230 1.93711 A34 1.91848 0.00003 0.00065 -0.00294 -0.00229 1.91618 A35 1.93330 -0.00013 -0.00014 0.00005 -0.00009 1.93321 A36 1.89316 -0.00005 0.00014 -0.00077 -0.00063 1.89253 A37 1.89638 0.00003 -0.00033 0.00175 0.00142 1.89781 A38 1.88653 0.00002 0.00017 -0.00094 -0.00077 1.88576 A39 1.98064 -0.00110 -0.00028 -0.00152 -0.00184 1.97879 A40 2.13334 -0.00045 -0.00059 0.00126 0.00062 2.13396 A41 2.16917 0.00154 0.00085 0.00012 0.00091 2.17008 A42 1.93010 0.00024 0.00012 -0.00023 -0.00012 1.92999 A43 2.10306 -0.00019 0.00024 -0.00163 -0.00139 2.10168 A44 2.24979 -0.00005 -0.00038 0.00186 0.00148 2.25127 A45 1.99058 -0.00079 -0.00033 -0.00077 -0.00111 1.98947 A46 2.08864 0.00060 0.00009 0.00129 0.00139 2.09003 A47 2.20386 0.00019 0.00023 -0.00051 -0.00028 2.20358 A48 2.11492 -0.00011 0.00026 -0.00150 -0.00124 2.11367 A49 2.09672 0.00033 0.00006 0.00065 0.00071 2.09743 A50 2.07155 -0.00022 -0.00032 0.00085 0.00053 2.07208 A51 2.11028 0.00011 0.00016 -0.00040 -0.00024 2.11004 A52 2.09930 -0.00007 -0.00034 0.00135 0.00101 2.10031 A53 2.07350 -0.00005 0.00017 -0.00091 -0.00074 2.07276 A54 2.09170 0.00005 0.00038 -0.00163 -0.00125 2.09045 A55 2.09730 -0.00003 0.00039 -0.00186 -0.00148 2.09582 A56 2.09415 -0.00002 -0.00077 0.00350 0.00273 2.09687 A57 2.09539 0.00016 0.00026 -0.00074 -0.00048 2.09491 A58 2.09685 -0.00008 0.00050 -0.00250 -0.00200 2.09485 A59 2.09094 -0.00007 -0.00076 0.00324 0.00248 2.09342 A60 2.09187 0.00002 0.00056 -0.00255 -0.00198 2.08988 A61 2.09381 -0.00002 -0.00073 0.00330 0.00257 2.09638 A62 2.09751 -0.00000 0.00017 -0.00075 -0.00059 2.09692 A63 2.10999 0.00011 -0.00003 0.00050 0.00047 2.11045 A64 2.08477 0.00008 -0.00039 0.00220 0.00180 2.08657 A65 2.08840 -0.00019 0.00043 -0.00271 -0.00228 2.08612 A66 2.10177 -0.00024 -0.00044 0.00144 0.00098 2.10275 A67 2.14891 -0.00018 0.00002 -0.00056 -0.00055 2.14836 A68 2.03245 0.00042 0.00042 -0.00077 -0.00037 2.03208 A69 2.09454 -0.00030 -0.00001 -0.00101 -0.00102 2.09352 A70 2.08962 0.00015 -0.00031 0.00194 0.00163 2.09125 A71 2.09903 0.00015 0.00032 -0.00093 -0.00062 2.09841 A72 2.06624 -0.00032 0.00041 -0.00275 -0.00234 2.06390 A73 2.07211 -0.00006 -0.00002 -0.00005 -0.00007 2.07204 A74 2.14484 0.00037 -0.00038 0.00280 0.00241 2.14725 A75 2.05671 -0.00021 0.00033 -0.00204 -0.00172 2.05499 A76 2.10571 0.00027 -0.00062 0.00385 0.00323 2.10894 A77 2.12076 -0.00006 0.00029 -0.00181 -0.00152 2.11925 A78 2.08043 -0.00005 -0.00005 0.00024 0.00019 2.08062 A79 2.11758 -0.00004 0.00038 -0.00207 -0.00168 2.11589 A80 2.08518 0.00009 -0.00033 0.00182 0.00149 2.08667 A81 2.08284 -0.00016 0.00021 -0.00142 -0.00122 2.08162 A82 2.04293 0.00039 0.00009 0.00064 0.00072 2.04365 A83 2.15741 -0.00023 -0.00030 0.00079 0.00049 2.15790 A84 3.14644 -0.00046 -0.00091 -0.01406 -0.01497 3.13147 A85 3.13731 0.00033 0.00099 0.00860 0.00960 3.14690 D1 -0.00407 0.00018 0.00033 0.00820 0.00852 0.00446 D2 3.12871 -0.00023 -0.00108 -0.00896 -0.01003 3.11868 D3 0.00904 -0.00011 -0.00016 -0.00554 -0.00570 0.00334 D4 -3.11155 -0.00005 0.00038 -0.00516 -0.00480 -3.11635 D5 1.27876 0.00026 -0.00758 0.05040 0.04282 1.32158 D6 -0.80895 -0.00036 -0.00935 0.04857 0.03923 -0.76972 D7 -2.91435 0.00090 -0.00825 0.05104 0.04280 -2.87156 D8 -0.00181 -0.00006 0.00002 -0.00255 -0.00253 -0.00434 D9 3.13473 0.00004 -0.00010 0.00219 0.00210 3.13684 D10 0.00270 -0.00003 -0.00032 0.00126 0.00094 0.00364 D11 -3.13005 0.00013 -0.00071 0.00742 0.00671 -3.12334 D12 -3.13325 -0.00014 -0.00018 -0.00406 -0.00423 -3.13749 D13 0.01717 0.00002 -0.00057 0.00211 0.00154 0.01872 D14 -1.65036 0.00042 -0.00077 0.01662 0.01585 -1.63450 D15 2.48214 -0.00018 -0.00131 0.01171 0.01041 2.49254 D16 0.45194 0.00010 -0.00171 0.01538 0.01367 0.46561 D17 1.48501 0.00054 -0.00091 0.02248 0.02156 1.50657 D18 -0.66568 -0.00005 -0.00146 0.01756 0.01611 -0.64957 D19 -2.69588 0.00023 -0.00186 0.02123 0.01938 -2.67650 D20 0.00038 0.00014 0.00029 0.00308 0.00337 0.00375 D21 3.13603 0.00001 0.00012 -0.00004 0.00008 3.13610 D22 0.00119 -0.00016 -0.00048 -0.00238 -0.00285 -0.00167 D23 -3.13435 -0.00003 -0.00030 0.00081 0.00051 -3.13384 D24 -0.00230 0.00011 0.00046 0.00058 0.00105 -0.00125 D25 3.13007 -0.00005 0.00088 -0.00584 -0.00495 3.12512 D26 -0.00211 -0.00018 -0.00041 -0.00849 -0.00889 -0.01100 D27 -3.13468 0.00025 0.00105 0.00908 0.01012 -3.12456 D28 0.00943 0.00009 0.00029 0.00412 0.00440 0.01384 D29 3.13668 0.00007 -0.00006 0.00452 0.00446 3.14114 D30 0.96965 -0.00128 -0.00996 -0.00237 -0.01233 0.95732 D31 3.06673 0.00075 -0.00768 0.00449 -0.00319 3.06354 D32 -1.08793 -0.00054 -0.00852 -0.00111 -0.00964 -1.09757 D33 3.10388 -0.00098 -0.00885 -0.00162 -0.01047 3.09341 D34 -1.08223 0.00105 -0.00657 0.00524 -0.00133 -1.08356 D35 1.04629 -0.00024 -0.00741 -0.00037 -0.00778 1.03851 D36 -1.10155 -0.00094 -0.00854 -0.00258 -0.01112 -1.11267 D37 0.99552 0.00109 -0.00626 0.00428 -0.00198 0.99354 D38 3.12405 -0.00020 -0.00710 -0.00133 -0.00843 3.11561 D39 -1.08827 0.00026 0.00317 0.01915 0.02231 -1.06596 D40 1.05257 0.00042 0.00399 0.03012 0.03413 1.08670 D41 3.10798 0.00057 0.00382 0.02666 0.03048 3.13846 D42 3.09649 0.00014 0.00149 0.01889 0.02037 3.11686 D43 -1.04585 0.00030 0.00231 0.02986 0.03219 -1.01367 D44 1.00955 0.00045 0.00214 0.02640 0.02854 1.03809 D45 0.97634 -0.00041 0.00184 0.01988 0.02170 0.99805 D46 3.11718 -0.00025 0.00266 0.03085 0.03352 -3.13248 D47 -1.11060 -0.00010 0.00249 0.02739 0.02987 -1.08072 D48 -0.00045 0.00036 -0.00283 -0.05222 -0.05505 -0.05550 D49 -3.13082 0.00014 -0.00245 -0.06457 -0.06703 3.08534 D50 2.08552 -0.00046 -0.00318 -0.05508 -0.05826 2.02726 D51 -1.04484 -0.00069 -0.00281 -0.06743 -0.07024 -1.11508 D52 -2.09163 -0.00081 -0.00319 -0.05794 -0.06113 -2.15275 D53 1.06119 -0.00104 -0.00281 -0.07029 -0.07311 0.98809 D54 1.02692 0.00114 -0.00057 0.01508 0.01451 1.04143 D55 3.11979 0.00116 -0.00028 0.01399 0.01370 3.13349 D56 -1.07974 0.00112 0.00026 0.01098 0.01123 -1.06851 D57 -1.11971 -0.00117 -0.00230 -0.00081 -0.00310 -1.12281 D58 0.97316 -0.00115 -0.00202 -0.00190 -0.00391 0.96925 D59 3.05682 -0.00119 -0.00148 -0.00491 -0.00638 3.05044 D60 3.10744 0.00004 -0.00158 0.00759 0.00601 3.11345 D61 -1.08288 0.00006 -0.00130 0.00650 0.00520 -1.07768 D62 1.00078 0.00002 -0.00076 0.00349 0.00273 1.00351 D63 2.35140 -0.00001 -0.00420 0.01169 0.00748 2.35888 D64 -0.79997 -0.00048 -0.00577 -0.00737 -0.01316 -0.81313 D65 -1.76652 0.00038 -0.00343 0.02303 0.01961 -1.74691 D66 1.36529 -0.00009 -0.00501 0.00397 -0.00103 1.36426 D67 0.29616 -0.00008 -0.00390 0.01489 0.01100 0.30716 D68 -2.85522 -0.00055 -0.00548 -0.00417 -0.00964 -2.86486 D69 -0.01230 0.00005 -0.00003 0.00216 0.00213 -0.01016 D70 -3.13843 0.00007 0.00035 0.00171 0.00206 -3.13637 D71 3.10605 -0.00002 -0.00061 0.00169 0.00108 3.10713 D72 -0.02008 0.00000 -0.00023 0.00124 0.00100 -0.01908 D73 2.85117 0.00007 -0.00089 0.00776 0.00687 2.85804 D74 -0.29330 0.00006 -0.00104 0.00817 0.00713 -0.28617 D75 -0.30667 0.00004 -0.00129 0.00822 0.00693 -0.29975 D76 2.83204 0.00003 -0.00144 0.00863 0.00719 2.83923 D77 3.12692 0.00002 -0.00029 0.00202 0.00174 3.12866 D78 -0.03109 0.00002 -0.00092 0.00494 0.00402 -0.02706 D79 -0.01184 0.00003 -0.00014 0.00162 0.00148 -0.01036 D80 3.11334 0.00003 -0.00078 0.00454 0.00377 3.11711 D81 -3.12936 -0.00001 0.00038 -0.00223 -0.00185 -3.13121 D82 0.00443 -0.00004 0.00054 -0.00366 -0.00312 0.00131 D83 0.00943 -0.00002 0.00024 -0.00184 -0.00160 0.00783 D84 -3.13997 -0.00005 0.00040 -0.00327 -0.00287 3.14035 D85 0.00643 -0.00001 -0.00011 0.00017 0.00007 0.00650 D86 3.13890 -0.00001 -0.00029 0.00093 0.00064 3.13954 D87 -3.11899 -0.00001 0.00052 -0.00272 -0.00220 -3.12119 D88 0.01348 -0.00001 0.00034 -0.00196 -0.00163 0.01185 D89 3.14091 -0.00003 0.00017 -0.00182 -0.00165 3.13926 D90 0.00156 -0.00002 0.00026 -0.00179 -0.00153 0.00003 D91 0.00843 -0.00003 0.00035 -0.00255 -0.00220 0.00622 D92 -3.13093 -0.00001 0.00044 -0.00252 -0.00208 -3.13301 D93 3.13991 0.00004 -0.00007 0.00160 0.00153 3.14144 D94 0.00152 0.00003 -0.00036 0.00274 0.00238 0.00390 D95 -0.00392 0.00002 -0.00017 0.00158 0.00141 -0.00252 D96 3.14087 0.00002 -0.00046 0.00271 0.00225 -3.14006 D97 -0.00166 -0.00001 -0.00009 0.00025 0.00017 -0.00150 D98 -3.13543 0.00002 -0.00024 0.00166 0.00142 -3.13401 D99 3.13672 0.00000 0.00020 -0.00087 -0.00067 3.13605 D100 0.00295 0.00002 0.00005 0.00053 0.00058 0.00353 D101 -3.13231 -0.00004 0.00018 -0.00403 -0.00385 -3.13616 D102 0.01062 -0.00011 -0.00059 -0.00271 -0.00331 0.00730 D103 -0.00122 0.00016 -0.00017 0.00753 0.00735 0.00613 D104 -3.14148 0.00010 -0.00095 0.00884 0.00789 -3.13359 D105 -0.00763 -0.00015 -0.00041 -0.00040 -0.00081 -0.00844 D106 3.13227 0.00009 -0.00028 0.00597 0.00568 3.13796 D107 -3.13841 -0.00036 -0.00004 -0.01231 -0.01234 3.13243 D108 0.00149 -0.00012 0.00009 -0.00594 -0.00585 -0.00436 D109 3.14128 -0.00007 0.00026 -0.00382 -0.00356 3.13772 D110 0.00040 -0.00009 0.00018 -0.00439 -0.00421 -0.00381 D111 -0.00165 -0.00001 0.00104 -0.00513 -0.00410 -0.00575 D112 3.14065 -0.00003 0.00096 -0.00571 -0.00476 3.13590 D113 -3.14063 -0.00005 -0.00016 -0.00151 -0.00168 3.14088 D114 0.00050 0.00002 -0.00027 0.00178 0.00151 0.00201 D115 0.00025 -0.00003 -0.00009 -0.00093 -0.00102 -0.00077 D116 3.14138 0.00004 -0.00019 0.00236 0.00217 -3.13963 D117 -0.00002 0.00007 -0.00000 0.00270 0.00269 0.00267 D118 -3.14117 0.00011 0.00007 0.00387 0.00394 -3.13723 D119 -3.14115 -0.00000 0.00010 -0.00063 -0.00052 3.14152 D120 0.00089 0.00004 0.00018 0.00054 0.00073 0.00162 D121 3.13906 0.00023 0.00013 0.00706 0.00718 -3.13695 D122 -0.00089 0.00000 0.00000 0.00083 0.00083 -0.00006 D123 -0.00297 0.00019 0.00005 0.00591 0.00596 0.00298 D124 3.14027 -0.00004 -0.00008 -0.00032 -0.00040 3.13987 Item Value Threshold Converged? Maximum Force 0.002710 0.000450 NO RMS Force 0.000611 0.000300 NO Maximum Displacement 0.315506 0.001800 NO RMS Displacement 0.060532 0.001200 NO Predicted change in Energy=-3.057740D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.953878 7.993484 6.708875 2 9 0 -2.046828 10.728866 2.752909 3 9 0 2.411909 9.442673 -0.087037 4 8 0 1.125049 8.409496 4.433875 5 7 0 1.149345 11.238304 5.078536 6 7 0 2.168377 11.031603 5.957490 7 7 0 2.682451 12.719192 4.551664 8 7 0 -0.476436 7.366097 6.507976 9 7 0 3.708082 4.143601 12.031677 10 6 0 3.061767 11.937901 5.601270 11 6 0 1.478530 12.251031 4.252700 12 6 0 -0.061763 10.427126 5.119556 13 6 0 -0.025005 9.193159 4.160505 14 6 0 -1.331684 8.338977 4.380040 15 6 0 -1.394428 7.114723 3.444259 16 6 0 -1.450246 7.890517 5.818899 17 6 0 -2.173429 7.287469 8.074408 18 6 0 -0.857808 7.023960 7.794530 19 6 0 2.945861 4.633643 11.311774 20 6 0 0.123049 6.417004 8.710618 21 6 0 -0.110807 6.367456 10.095747 22 6 0 0.807915 5.781837 10.951948 23 6 0 1.994361 5.235676 10.434396 24 6 0 2.244597 5.285029 9.054333 25 6 0 1.316014 5.871169 8.207273 26 6 0 0.080667 9.654607 2.701922 27 6 0 1.208993 9.338469 1.937607 28 6 0 1.295811 9.766094 0.623987 29 6 0 0.302797 10.504746 0.003737 30 6 0 -0.828874 10.823018 0.748643 31 6 0 -0.914295 10.397030 2.063369 32 1 0 4.005494 12.043800 6.115153 33 1 0 0.824190 12.614895 3.476667 34 1 0 0.945338 7.916707 5.257883 35 1 0 -2.186150 8.980382 4.162356 36 1 0 -2.726559 7.093323 8.979395 37 1 0 -1.010539 6.800212 10.514211 38 1 0 0.615278 5.752624 12.016893 39 1 0 3.157494 4.863657 8.652313 40 1 0 1.509165 5.901008 7.143471 41 1 0 2.009106 8.759439 2.375067 42 1 0 0.406982 10.819261 -1.026583 43 1 0 -1.641258 11.394580 0.318737 44 1 0 -0.912874 11.065254 4.890150 45 1 0 -0.163294 10.082194 6.146153 46 1 0 -0.540629 6.455028 3.606046 47 1 0 -2.308261 6.549714 3.635788 48 1 0 -1.402935 7.426973 2.398774 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.894356 0.000000 3 F 8.779307 5.440581 0.000000 4 O 4.688959 4.273865 4.812703 0.000000 5 N 5.479352 3.985421 5.612620 2.901436 0.000000 6 N 6.002686 5.303672 6.254623 3.207083 1.361511 7 N 7.665121 5.437186 5.685623 4.583978 2.195686 8 N 2.563532 5.279666 7.493257 2.820519 4.436265 9 N 9.356043 12.750696 13.289976 9.088263 10.258076 10 C 7.278269 5.972660 6.245424 4.190863 2.102391 11 C 6.618591 4.122439 5.252751 3.862016 1.347585 12 C 4.100351 3.103634 5.847804 2.439162 1.458243 13 C 4.063459 2.903013 4.903307 1.418268 2.530710 14 C 2.859082 2.978348 5.931898 2.458334 3.879368 15 C 3.723146 3.737060 5.690132 3.000590 5.113273 16 C 1.750305 4.220478 7.225338 2.969811 4.302754 17 C 1.724018 6.338580 9.606218 5.039086 5.968682 18 C 2.551888 6.368519 8.869065 4.140704 5.400554 19 C 8.202568 11.633264 12.383245 8.054683 9.257552 20 C 3.994965 7.667777 9.580828 4.823334 6.122926 21 C 4.711467 8.757131 10.932070 6.144434 7.105318 22 C 6.086554 9.992341 11.740260 7.034944 8.024124 23 C 6.780123 10.271882 11.339035 6.843616 8.088932 24 C 6.313560 9.368010 10.043836 5.688964 7.242100 25 C 4.998139 8.040896 9.096824 4.551715 6.214734 26 C 5.293719 2.383875 3.641139 2.375016 3.049338 27 C 6.473288 3.632944 2.357340 2.664843 3.671289 28 C 7.630718 4.078293 1.362289 4.047810 4.693811 29 C 7.865827 3.623384 2.363175 4.969134 5.196954 30 C 6.931542 2.347203 3.620274 4.819112 4.778471 31 C 5.614059 1.366825 4.074147 3.705201 3.749344 32 H 8.074059 7.047293 6.911768 4.932731 3.143405 33 H 6.788108 3.510510 5.028303 4.323442 2.136987 34 H 4.161148 4.810009 5.748702 0.976794 3.332685 35 H 2.836923 2.250143 6.277993 3.371004 4.130752 36 H 2.453004 7.242122 10.682860 6.101553 6.886233 37 H 4.436333 8.760481 11.449114 6.642366 7.342229 38 H 6.777564 10.847634 12.780824 8.051148 8.861078 39 H 7.135940 9.812676 9.894419 5.873587 7.578963 40 H 4.948341 7.431711 8.101765 3.712408 5.734122 41 H 6.633233 4.524600 2.586700 2.267753 3.767320 42 H 8.894813 4.507096 2.607196 6.011588 6.164347 43 H 7.356921 2.555946 4.516942 5.787707 5.519744 44 H 4.112083 2.442705 6.201560 3.378516 2.078023 45 H 3.530824 3.934461 6.774460 2.718390 2.049248 46 H 4.221156 4.611091 5.593064 2.698097 5.282420 47 H 3.456176 4.279384 6.671479 3.985392 6.001619 48 H 4.615552 3.382677 4.979492 3.390825 5.312391 6 7 8 9 10 6 N 0.000000 7 N 2.255787 0.000000 8 N 4.553461 6.516237 0.000000 9 N 9.311875 11.425554 7.642378 0.000000 10 C 1.321520 1.362340 5.851700 10.125166 0.000000 11 C 2.206627 1.325888 5.724574 11.454860 2.103172 12 C 2.457855 3.620328 3.386675 10.073324 3.502989 13 C 3.379342 4.462760 3.008748 10.069227 4.374652 14 C 4.689244 5.943821 2.491195 10.077101 5.809137 15 C 5.861046 7.018359 3.208155 10.421465 6.911832 16 C 4.793753 6.480831 1.303131 8.902041 6.065225 17 C 6.111560 8.092769 2.310775 7.754745 7.426319 18 C 5.347309 7.448844 1.384819 6.862743 6.657348 19 C 8.378945 10.542513 6.500376 1.157318 9.272296 20 C 5.749574 7.972766 2.472203 5.389829 6.984583 21 C 6.638834 8.881650 3.742068 4.824653 7.829139 22 C 7.372619 9.623119 4.889614 3.501515 8.462076 23 C 7.325690 9.543742 5.104929 2.584720 8.331763 24 C 6.528350 8.702444 4.268348 3.508451 7.540034 25 C 5.693692 7.882008 2.887092 4.830377 6.829652 26 C 4.105287 4.425212 4.475901 11.426884 4.744114 27 C 4.466159 4.520360 5.255396 11.624214 4.859244 28 C 5.550598 5.105899 6.597134 12.944763 5.710403 29 C 6.261401 5.590185 7.263845 14.026100 6.402986 30 C 6.013245 5.512517 6.726398 13.874633 6.318865 31 C 5.006968 4.951831 5.397481 12.642742 5.540768 32 H 2.103426 2.156641 6.490217 9.874556 1.079774 33 H 3.235450 2.149332 6.199222 12.380140 3.158957 34 H 3.418750 5.155596 1.971635 8.231244 4.557104 35 H 5.137306 6.150896 3.321291 10.957310 6.193385 36 H 6.971539 8.972881 3.353413 7.708559 8.269606 37 H 6.983831 9.177389 4.081105 5.623671 8.192467 38 H 8.185114 10.418057 5.843226 3.486347 9.241384 39 H 6.803233 8.874144 4.905694 3.498819 7.704736 40 H 5.306988 7.387943 2.548127 5.640769 6.421296 41 H 4.245215 4.568436 5.019985 10.837093 4.649635 42 H 7.205892 6.316988 8.335127 15.032627 7.226873 43 H 6.814735 6.194088 7.476107 14.777859 7.093575 44 H 3.261051 3.971957 4.060986 10.966491 4.130978 45 H 2.524611 4.194570 2.757926 9.213786 3.760528 46 H 5.814898 7.107896 3.042263 9.715221 6.857119 47 H 6.746696 7.988021 3.503074 10.605504 7.857028 48 H 6.197749 7.023738 4.212795 11.388409 7.109011 11 12 13 14 15 11 C 0.000000 12 C 2.539797 0.000000 13 C 3.408768 1.563267 0.000000 14 C 4.818473 2.553419 1.576462 0.000000 15 C 5.940465 3.943936 2.590024 1.542213 0.000000 16 C 5.481314 2.975123 2.545282 1.511783 2.498778 17 C 7.251152 4.800806 4.854484 3.932246 4.698401 18 C 6.732407 4.401218 4.313365 3.689521 4.384182 19 C 10.488479 8.997434 8.986427 8.948509 9.321570 20 C 7.466340 5.386182 5.332212 4.956221 5.524861 21 C 8.442965 6.422290 6.574120 6.168204 6.815305 22 C 9.337030 7.506787 7.645559 7.369316 7.936769 23 C 9.364542 7.708847 7.687731 7.572864 7.992291 24 C 8.495159 6.873349 6.661391 6.630640 6.932764 25 C 7.507843 5.673537 5.404654 5.267646 5.619540 26 C 3.331719 2.542052 1.533482 2.557675 3.029518 27 C 3.730325 3.595106 2.546594 3.663263 3.740701 28 C 4.401802 4.742374 3.818347 4.800867 4.713925 29 C 4.741893 5.129379 4.371091 5.149186 5.119572 30 C 4.431902 4.455342 3.865676 4.428355 4.619269 31 C 3.735787 3.173010 2.576455 3.126781 3.593177 32 H 3.145986 4.488589 5.309589 6.724716 7.783871 33 H 1.078325 2.875818 3.591246 4.873126 5.930870 34 H 4.481189 2.708430 1.942971 2.476640 3.067070 35 H 4.912757 2.742684 2.171594 1.090367 2.150156 36 H 8.162498 5.754455 5.910111 4.965017 5.693221 37 H 8.666800 6.569398 6.860543 6.332376 7.087349 38 H 10.161554 8.359582 8.600585 8.294660 8.909786 39 H 8.760640 7.334588 7.003516 7.105131 7.274003 40 H 6.977127 5.200942 4.700003 4.653028 4.856762 41 H 3.999779 3.821243 2.741078 3.918875 3.928397 42 H 5.573959 6.176449 5.453137 6.197285 6.079236 43 H 5.093393 5.145740 4.713567 5.091830 5.305374 44 H 2.744307 1.088221 2.196687 2.805032 4.234288 45 H 3.314303 1.087745 2.179978 2.742826 4.197833 46 H 6.171614 4.277568 2.840890 2.184970 1.091029 47 H 6.872072 4.720450 3.532193 2.170040 1.091333 48 H 5.917045 4.266418 2.849878 2.182257 1.091151 16 17 18 19 20 16 C 0.000000 17 C 2.444173 0.000000 18 C 2.237190 1.370631 0.000000 19 C 7.752719 6.612901 5.705481 0.000000 20 C 3.606734 2.536983 1.472988 4.232571 0.000000 21 C 4.733417 3.030948 2.506912 3.718608 1.405606 22 C 5.991161 4.408579 3.779787 2.453291 2.428176 23 C 6.341632 5.210553 4.278051 1.427441 2.805130 24 C 5.559538 4.948633 3.773049 2.451961 2.429089 25 C 4.175439 3.768259 2.494952 3.718305 1.405154 26 C 3.895030 6.288712 5.808244 10.370582 6.825562 27 C 4.922656 7.301212 6.628134 10.631420 7.455729 28 C 6.168123 8.584171 7.973334 11.970527 8.830933 29 C 6.612372 9.034285 8.611581 13.012584 9.620380 30 C 5.890091 8.244682 8.004886 12.811585 9.149435 31 C 4.546852 6.883849 6.650338 11.560728 7.816815 32 H 6.863136 8.039929 7.188241 9.112525 7.312363 33 H 5.742723 7.648949 7.261654 11.383794 8.142462 34 H 2.460538 4.249172 3.237732 7.171485 3.853134 35 H 2.115064 4.262660 4.334139 9.815592 5.708764 36 H 3.500461 1.078261 2.213808 6.608052 2.941074 37 H 4.840254 2.746338 2.733141 4.580745 2.164445 38 H 6.874016 5.067131 4.649153 2.679725 3.408100 39 H 6.198499 5.884521 4.639542 2.677766 3.409420 40 H 3.804044 4.043565 2.699530 4.587489 2.154882 41 H 4.958036 7.220996 6.371943 9.887589 7.013088 42 H 7.673817 10.097531 9.685868 14.033632 10.689881 43 H 6.524319 8.792156 8.695033 13.696671 9.915277 44 H 3.351164 5.099035 4.976998 9.873839 6.105353 45 H 2.562575 3.945795 3.542921 8.126327 4.482420 46 H 2.790116 4.829623 4.238830 8.651665 5.147676 47 H 2.701836 4.501535 4.429882 9.497257 5.628746 48 H 3.451719 5.729393 5.438176 10.303217 6.571760 21 22 23 24 25 21 C 0.000000 22 C 1.385669 0.000000 23 C 2.413988 1.404922 0.000000 24 C 2.793585 2.431423 1.403434 0.000000 25 C 2.418357 2.792738 2.413313 1.386844 0.000000 26 C 8.093867 9.142766 9.109354 8.008055 6.793334 27 C 8.782029 9.698909 9.468111 8.255340 7.165357 28 C 10.160884 11.080575 10.828517 9.594315 8.525086 29 C 10.914985 11.934167 11.807757 10.626821 9.476004 30 C 10.379596 11.497827 11.532686 10.445096 9.206113 31 C 9.022314 10.162325 10.255435 9.218716 7.950174 32 H 8.062875 8.534125 8.309697 7.577633 7.050649 33 H 9.149696 10.127723 10.209415 9.319595 8.252174 34 H 5.188502 6.082675 5.923230 4.798628 3.608397 35 H 6.807316 8.080450 8.416529 7.564297 6.188192 36 H 2.935180 4.254816 5.277779 5.290362 4.293277 37 H 1.082547 2.129665 3.388741 3.875943 3.405574 38 H 2.143832 1.082622 2.161805 3.413222 3.875343 39 H 3.876430 3.413488 2.160347 1.082847 2.145738 40 H 3.399679 3.874332 3.392383 2.138149 1.081606 41 H 8.356106 9.158158 8.796016 7.532567 6.545006 42 H 11.991368 13.000831 12.847188 11.646004 10.515420 43 H 11.099738 12.270555 12.388559 11.346238 10.073855 44 H 7.057681 8.223199 8.554218 7.792371 6.553607 45 H 5.422299 6.521655 6.821527 6.104772 4.916229 46 H 6.504509 7.498936 7.385077 6.229785 4.995930 47 H 6.825913 7.989141 8.152320 7.189476 5.873182 48 H 7.876266 8.986162 8.995255 7.885992 6.599384 26 27 28 29 30 26 C 0.000000 27 C 1.399014 0.000000 28 C 2.409734 1.384197 0.000000 29 C 2.837654 2.433362 1.384339 0.000000 30 C 2.451070 2.787547 2.376323 1.391711 0.000000 31 C 1.396026 2.375861 2.711912 2.394786 1.384654 32 H 5.723868 5.708864 6.533241 7.309451 7.325358 33 H 3.149026 3.640295 4.059049 4.097051 3.658629 34 H 3.209500 3.621485 5.001606 5.892101 5.650462 35 H 2.779551 4.074889 5.026077 5.080615 4.109859 36 H 7.338077 8.373531 9.650700 10.068627 9.233478 37 H 8.388693 9.215596 10.579804 11.221341 10.563252 38 H 10.113356 10.714605 12.098321 12.922701 12.440575 39 H 8.235729 8.301077 9.589253 10.713032 10.671135 40 H 5.988112 6.245580 7.582090 8.580533 8.401574 41 H 2.151056 1.080199 2.142062 3.403057 3.867524 42 H 3.919777 3.409163 2.150246 1.082282 2.163049 43 H 3.416446 3.869401 3.372168 2.161106 1.082346 44 H 2.786645 4.025123 4.976571 5.066464 4.149436 45 H 3.479235 4.488669 5.720422 6.174550 5.488618 46 H 3.382419 3.762857 4.819579 5.485272 5.227539 47 H 4.027337 4.799171 5.692572 5.970904 5.365195 48 H 2.693572 3.269352 3.988056 4.256573 3.819110 31 32 33 34 35 31 C 0.000000 32 H 6.582791 0.000000 33 H 3.152566 4.172344 0.000000 34 H 4.451422 5.208874 5.025971 0.000000 35 H 2.833770 7.178746 4.768857 3.483934 0.000000 36 H 7.875926 8.833553 8.565956 5.292489 5.201625 37 H 9.184939 8.485725 9.311488 5.718479 6.817717 38 H 11.089758 9.268387 10.957640 7.104675 8.942044 39 H 9.519027 7.662294 9.607982 5.073155 8.103189 40 H 7.203806 6.709918 7.680556 2.817160 5.659059 41 H 3.365284 5.362913 4.181159 3.186287 4.565456 42 H 3.387013 8.090315 4.865966 6.943282 6.085302 43 H 2.137130 8.118236 4.188094 6.571244 4.571506 44 H 2.904689 5.162221 2.723365 3.674443 2.549040 45 H 4.163202 4.607349 3.809968 2.589869 3.039964 46 H 4.249571 7.628711 6.310581 2.659543 3.065066 47 H 4.383774 8.729017 6.828176 3.884040 2.490047 48 H 3.028615 8.023571 5.747737 3.732121 2.477242 36 37 38 39 40 36 H 0.000000 37 H 2.320840 0.000000 38 H 4.710810 2.449239 0.000000 39 H 6.300831 4.958771 4.309701 0.000000 40 H 4.767975 4.303413 4.956943 2.463674 0.000000 41 H 8.295759 8.899578 10.195513 7.476612 5.581957 42 H 11.127502 12.302522 13.994515 11.692543 9.599678 43 H 9.730658 11.200613 13.182203 11.624521 9.310291 44 H 5.982275 7.059050 9.019409 8.317546 6.132958 45 H 4.850870 5.528939 7.336003 6.673950 4.612384 46 H 5.835974 6.932728 8.518910 6.455493 4.125770 47 H 5.387451 7.004251 8.912090 7.608074 5.224692 48 H 6.720705 8.149056 9.969194 8.153211 5.772439 41 42 43 44 45 41 H 0.000000 42 H 4.287295 0.000000 43 H 4.949508 2.517175 0.000000 44 H 4.492259 6.067147 4.640778 0.000000 45 H 4.548636 7.233023 6.153496 1.762333 0.000000 46 H 3.650584 6.434729 6.034646 4.800174 4.444193 47 H 5.011183 6.880354 5.909353 4.889850 4.835414 48 H 3.663066 5.149417 4.486119 4.436689 4.757074 46 47 48 46 H 0.000000 47 H 1.770415 0.000000 48 H 1.773627 1.766182 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): 0.2274811 0.0709901 0.0645053 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 3101.1147762597 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ 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-111028.chk" B after Tr= 0.026645 0.005930 -0.009026 Rot= 1.000000 -0.000184 0.000592 -0.000495 Ang= -0.09 deg. ExpMin= 3.60D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41158848. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1317. Iteration 1 A*A^-1 deviation from orthogonality is 3.24D-15 for 3544 3375. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1317. Iteration 1 A^-1*A deviation from orthogonality is 1.73D-15 for 3351 1980. Error on total polarization charges = 0.02257 SCF Done: E(RB3LYP) = -1795.82717255 A.U. after 13 cycles NFock= 13 Conv=0.30D-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 0.000016038 0.000649667 -0.000251721 2 9 0.000262357 0.001244626 -0.000006606 3 9 -0.000315680 0.000054792 0.000118438 4 8 -0.000742596 -0.000688563 0.001202239 5 7 0.001177537 -0.000085740 0.000987550 6 7 -0.000322240 -0.001877569 0.001243708 7 7 -0.000254940 0.000716824 -0.000872028 8 7 0.000074365 0.000042270 -0.000653555 9 7 -0.000220905 0.000431679 -0.000843450 10 6 -0.002854541 0.000117400 -0.001627356 11 6 0.001320764 0.000620181 0.000564979 12 6 0.001252261 -0.000131212 -0.000499565 13 6 -0.001319156 -0.000116186 -0.000075278 14 6 0.000190858 0.000279426 0.000663654 15 6 0.000111368 -0.000048000 0.000203286 16 6 -0.000189984 -0.000814123 -0.000087760 17 6 -0.000103484 -0.000122830 -0.000209084 18 6 0.000686525 -0.000188028 -0.000145357 19 6 0.000277672 -0.000759500 0.001650800 20 6 0.000337244 -0.000078655 -0.000019866 21 6 0.000307793 -0.000282069 -0.000712162 22 6 0.000495891 -0.000126949 -0.000620227 23 6 0.000266933 0.000057566 -0.000316899 24 6 -0.000707289 0.000239106 0.000623785 25 6 -0.000672749 0.000333229 0.000171170 26 6 -0.000315728 -0.000947348 -0.000297108 27 6 0.000272341 0.000197342 0.000328865 28 6 0.000036775 0.000140005 0.000026340 29 6 0.000524879 -0.000259343 -0.000291313 30 6 -0.000085926 0.000029538 0.000284899 31 6 -0.000125837 0.000214368 0.000035249 32 1 -0.000202915 -0.000092503 -0.000118424 33 1 0.000160304 0.000166828 -0.000311766 34 1 0.000621107 0.000975456 -0.000097443 35 1 0.000260416 -0.000258429 0.000294789 36 1 0.000061880 0.000003110 -0.000094424 37 1 -0.000100965 0.000134831 -0.000075221 38 1 0.000295361 -0.000120384 0.000029331 39 1 0.000014368 0.000015056 0.000255540 40 1 -0.000169946 0.000127767 -0.000042804 41 1 0.000058601 -0.000097276 0.000079094 42 1 0.000076732 -0.000041875 0.000091270 43 1 -0.000106211 0.000002517 0.000067489 44 1 -0.000520403 0.000532975 -0.000663703 45 1 0.000223424 0.000013836 0.000150545 46 1 -0.000057890 0.000012677 -0.000127627 47 1 -0.000152630 -0.000191974 -0.000023847 48 1 0.000158221 -0.000024517 0.000011570 ------------------------------------------------------------------- Cartesian Forces: Max 0.002854541 RMS 0.000561776 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002268733 RMS 0.000536178 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= 7.12D-05 DEPred=-3.06D-04 R=-2.33D-01 Trust test=-2.33D-01 RLast= 2.09D-01 DXMaxT set to 2.52D-01 ITU= -1 1 0 Eigenvalues --- 0.00215 0.00232 0.00256 0.00533 0.00686 Eigenvalues --- 0.00940 0.01099 0.01175 0.01333 0.01479 Eigenvalues --- 0.01593 0.01637 0.01693 0.01761 0.01821 Eigenvalues --- 0.01953 0.02043 0.02057 0.02116 0.02122 Eigenvalues --- 0.02145 0.02153 0.02156 0.02158 0.02186 Eigenvalues --- 0.02188 0.02194 0.02198 0.02228 0.02235 Eigenvalues --- 0.02252 0.02268 0.02283 0.02318 0.02417 Eigenvalues --- 0.02467 0.02513 0.02537 0.03997 0.04364 Eigenvalues --- 0.04695 0.05318 0.05380 0.05426 0.05594 Eigenvalues --- 0.05855 0.06513 0.07162 0.09664 0.12697 Eigenvalues --- 0.14866 0.15996 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16062 0.16693 Eigenvalues --- 0.17333 0.17822 0.19437 0.21866 0.22062 Eigenvalues --- 0.22185 0.22584 0.23199 0.23536 0.23706 Eigenvalues --- 0.23751 0.24330 0.24658 0.24839 0.24996 Eigenvalues --- 0.24997 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25341 0.26488 0.27786 0.28291 0.28563 Eigenvalues --- 0.29314 0.30939 0.32198 0.33470 0.34572 Eigenvalues --- 0.34606 0.34685 0.34749 0.34947 0.34978 Eigenvalues --- 0.35365 0.35578 0.35646 0.35647 0.35676 Eigenvalues --- 0.35728 0.35774 0.35954 0.36118 0.36173 Eigenvalues --- 0.36269 0.36782 0.40736 0.41426 0.41803 Eigenvalues --- 0.42184 0.42735 0.43298 0.45166 0.45446 Eigenvalues --- 0.46175 0.46385 0.46437 0.46741 0.46966 Eigenvalues --- 0.47896 0.48018 0.48223 0.48867 0.49680 Eigenvalues --- 0.50911 0.51481 0.53179 0.53637 0.58720 Eigenvalues --- 0.61816 0.64242 1.30253 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 1 RFO step: Lambda=-6.18454991D-04. EnCoef did 3 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.38228 0.34170 0.27602 Iteration 1 RMS(Cart)= 0.10115432 RMS(Int)= 0.00099069 Iteration 2 RMS(Cart)= 0.00290759 RMS(Int)= 0.00000418 Iteration 3 RMS(Cart)= 0.00000164 RMS(Int)= 0.00000414 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000414 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30760 -0.00047 0.00272 -0.00623 -0.00351 3.30409 R2 3.25792 0.00041 0.00205 -0.00317 -0.00112 3.25680 R3 2.58293 0.00008 0.00163 -0.00298 -0.00135 2.58158 R4 2.57435 -0.00033 -0.00704 0.01320 0.00616 2.58051 R5 2.68014 -0.00004 -0.00511 0.00972 0.00461 2.68475 R6 1.84587 -0.00069 -0.00380 0.00720 0.00341 1.84928 R7 2.57288 -0.00137 -0.00127 0.00092 -0.00035 2.57253 R8 2.54657 0.00088 0.00401 -0.00658 -0.00257 2.54400 R9 2.75568 -0.00105 -0.00535 0.00910 0.00375 2.75943 R10 2.49731 0.00006 -0.00012 0.00024 0.00012 2.49743 R11 2.57445 -0.00010 -0.00033 0.00042 0.00010 2.57455 R12 2.50557 -0.00199 -0.00463 0.00694 0.00231 2.50788 R13 2.46256 -0.00031 -0.00170 0.00328 0.00157 2.46413 R14 2.61693 -0.00049 -0.00091 0.00137 0.00045 2.61738 R15 2.18701 -0.00085 -0.00114 0.00186 0.00071 2.18773 R16 2.04048 -0.00024 -0.00032 0.00018 -0.00014 2.04034 R17 2.03774 0.00018 0.00058 -0.00096 -0.00038 2.03736 R18 2.95415 -0.00071 -0.00034 -0.00030 -0.00065 2.95350 R19 2.05644 0.00086 0.00142 -0.00155 -0.00014 2.05630 R20 2.05554 0.00012 0.00098 -0.00176 -0.00079 2.05475 R21 2.97908 -0.00064 -0.00113 0.00238 0.00124 2.98033 R22 2.89786 -0.00023 0.00021 -0.00156 -0.00135 2.89651 R23 2.91436 0.00016 -0.00011 0.00052 0.00041 2.91477 R24 2.85686 -0.00120 -0.00189 0.00285 0.00096 2.85781 R25 2.06049 -0.00041 0.00090 -0.00203 -0.00113 2.05937 R26 2.06175 -0.00007 -0.00034 0.00052 0.00018 2.06193 R27 2.06232 0.00022 0.00056 -0.00071 -0.00014 2.06218 R28 2.06198 -0.00002 0.00004 -0.00012 -0.00008 2.06189 R29 2.59012 0.00044 0.00025 -0.00026 -0.00001 2.59010 R30 2.03762 -0.00011 -0.00018 0.00015 -0.00003 2.03759 R31 2.78354 0.00016 0.00032 -0.00032 0.00000 2.78355 R32 2.69747 0.00067 0.00193 -0.00284 -0.00091 2.69657 R33 2.65621 -0.00057 -0.00145 0.00210 0.00065 2.65686 R34 2.65536 -0.00092 -0.00173 0.00227 0.00054 2.65590 R35 2.61854 0.00039 0.00026 -0.00006 0.00020 2.61874 R36 2.04572 0.00011 0.00059 -0.00097 -0.00039 2.04533 R37 2.65492 -0.00082 -0.00132 0.00154 0.00022 2.65514 R38 2.04586 -0.00002 0.00024 -0.00050 -0.00026 2.04559 R39 2.65211 -0.00051 -0.00120 0.00167 0.00047 2.65257 R40 2.62075 0.00048 0.00035 -0.00012 0.00023 2.62098 R41 2.04628 -0.00009 0.00012 -0.00037 -0.00025 2.04603 R42 2.04394 0.00002 0.00017 -0.00031 -0.00014 2.04380 R43 2.64375 -0.00010 -0.00025 0.00022 -0.00003 2.64372 R44 2.63811 0.00054 -0.00011 0.00063 0.00052 2.63863 R45 2.61575 -0.00025 0.00077 -0.00178 -0.00101 2.61474 R46 2.04128 0.00013 0.00013 -0.00002 0.00011 2.04139 R47 2.61602 -0.00038 0.00076 -0.00181 -0.00105 2.61497 R48 2.62995 0.00043 0.00018 0.00020 0.00038 2.63033 R49 2.04522 -0.00009 -0.00000 -0.00013 -0.00013 2.04508 R50 2.61662 -0.00004 -0.00013 0.00023 0.00010 2.61672 R51 2.04534 0.00005 0.00023 -0.00037 -0.00014 2.04520 A1 1.56055 -0.00063 -0.00148 0.00214 0.00067 1.56122 A2 1.86729 0.00028 0.00633 -0.01094 -0.00461 1.86268 A3 1.90380 0.00113 0.00024 0.00218 0.00243 1.90623 A4 2.11648 -0.00050 -0.00407 0.00605 0.00198 2.11846 A5 2.26290 -0.00063 0.00381 -0.00822 -0.00441 2.25849 A6 1.80066 -0.00226 -0.00235 -0.00098 -0.00333 1.79733 A7 1.79676 -0.00139 -0.00081 -0.00251 -0.00332 1.79344 A8 1.96589 -0.00004 0.00057 -0.00042 0.00016 1.96604 A9 1.99627 0.00227 0.00265 0.00102 0.00367 1.99994 A10 2.12920 -0.00118 -0.00125 -0.00083 -0.00208 2.12712 A11 2.15768 -0.00108 -0.00139 -0.00022 -0.00160 2.15608 A12 1.92728 0.00025 0.00027 0.00028 0.00055 1.92783 A13 2.14884 0.00018 -0.00014 0.00130 0.00117 2.15001 A14 2.20696 -0.00044 -0.00008 -0.00170 -0.00178 2.20519 A15 1.98483 0.00036 -0.00012 0.00152 0.00140 1.98623 A16 1.89382 -0.00022 0.00282 -0.00642 -0.00360 1.89023 A17 1.85508 -0.00013 -0.00199 0.00265 0.00066 1.85574 A18 1.93043 -0.00029 -0.00333 0.00562 0.00229 1.93272 A19 1.90804 0.00004 0.00071 -0.00131 -0.00060 1.90744 A20 1.88799 0.00024 0.00213 -0.00242 -0.00030 1.88770 A21 1.91450 0.00020 0.00251 -0.00617 -0.00365 1.91084 A22 1.92398 -0.00094 -0.00271 0.00584 0.00313 1.92711 A23 1.86892 0.00012 -0.00149 0.00022 -0.00129 1.86763 A24 1.89946 0.00065 0.00116 0.00073 0.00190 1.90136 A25 1.92583 -0.00120 -0.00154 0.00078 -0.00076 1.92507 A26 1.93117 0.00115 0.00202 -0.00146 0.00056 1.93173 A27 1.95989 0.00051 -0.00186 0.00302 0.00118 1.96107 A28 1.93722 -0.00067 -0.00416 0.00839 0.00423 1.94145 A29 1.87864 0.00010 0.00198 -0.00342 -0.00145 1.87719 A30 1.91647 -0.00051 -0.00098 -0.00136 -0.00232 1.91415 A31 1.89014 -0.00013 0.00289 -0.00551 -0.00262 1.88752 A32 1.87869 0.00074 0.00255 -0.00172 0.00081 1.87950 A33 1.93711 0.00010 -0.00240 0.00465 0.00225 1.93936 A34 1.91618 0.00016 0.00272 -0.00434 -0.00162 1.91456 A35 1.93321 -0.00004 -0.00022 0.00006 -0.00015 1.93306 A36 1.89253 -0.00009 0.00067 -0.00134 -0.00067 1.89186 A37 1.89781 -0.00012 -0.00154 0.00219 0.00066 1.89847 A38 1.88576 -0.00001 0.00082 -0.00136 -0.00053 1.88523 A39 1.97879 0.00073 0.00057 -0.00070 -0.00012 1.97867 A40 2.13396 0.00122 -0.00157 0.00445 0.00287 2.13683 A41 2.17008 -0.00195 0.00115 -0.00431 -0.00317 2.16691 A42 1.92999 0.00037 0.00032 0.00027 0.00059 1.93058 A43 2.10168 -0.00018 0.00134 -0.00291 -0.00157 2.10011 A44 2.25127 -0.00020 -0.00168 0.00269 0.00101 2.25228 A45 1.98947 -0.00044 0.00003 -0.00137 -0.00134 1.98813 A46 2.09003 0.00014 -0.00068 0.00190 0.00123 2.09125 A47 2.20358 0.00029 0.00064 -0.00054 0.00010 2.20369 A48 2.11367 0.00028 0.00129 -0.00195 -0.00066 2.11301 A49 2.09743 0.00014 -0.00032 0.00107 0.00074 2.09817 A50 2.07208 -0.00041 -0.00097 0.00089 -0.00008 2.07200 A51 2.11004 0.00027 0.00047 -0.00032 0.00015 2.11019 A52 2.10031 -0.00027 -0.00131 0.00173 0.00043 2.10073 A53 2.07276 0.00001 0.00080 -0.00137 -0.00056 2.07220 A54 2.09045 0.00032 0.00153 -0.00222 -0.00069 2.08977 A55 2.09582 0.00017 0.00169 -0.00253 -0.00084 2.09499 A56 2.09687 -0.00048 -0.00323 0.00476 0.00153 2.09840 A57 2.09491 0.00012 0.00082 -0.00115 -0.00033 2.09458 A58 2.09485 0.00060 0.00223 -0.00310 -0.00087 2.09398 A59 2.09342 -0.00072 -0.00305 0.00425 0.00120 2.09462 A60 2.08988 0.00051 0.00236 -0.00335 -0.00100 2.08889 A61 2.09638 -0.00050 -0.00305 0.00445 0.00140 2.09778 A62 2.09692 -0.00002 0.00070 -0.00110 -0.00041 2.09651 A63 2.11045 0.00004 -0.00036 0.00078 0.00042 2.11088 A64 2.08657 -0.00024 -0.00190 0.00298 0.00107 2.08765 A65 2.08612 0.00020 0.00227 -0.00377 -0.00150 2.08462 A66 2.10275 -0.00172 -0.00150 -0.00033 -0.00181 2.10094 A67 2.14836 0.00161 0.00039 0.00178 0.00219 2.15055 A68 2.03208 0.00011 0.00107 -0.00146 -0.00038 2.03169 A69 2.09352 0.00009 0.00061 -0.00126 -0.00065 2.09287 A70 2.09125 -0.00009 -0.00163 0.00291 0.00129 2.09254 A71 2.09841 -0.00000 0.00102 -0.00166 -0.00065 2.09777 A72 2.06390 0.00002 0.00227 -0.00427 -0.00201 2.06189 A73 2.07204 -0.00011 -0.00000 -0.00017 -0.00017 2.07187 A74 2.14725 0.00009 -0.00226 0.00444 0.00218 2.14943 A75 2.05499 -0.00003 0.00173 -0.00338 -0.00165 2.05334 A76 2.10894 -0.00007 -0.00325 0.00599 0.00275 2.11169 A77 2.11925 0.00010 0.00152 -0.00261 -0.00109 2.11816 A78 2.08062 0.00015 -0.00022 0.00074 0.00052 2.08114 A79 2.11589 0.00004 0.00181 -0.00324 -0.00143 2.11446 A80 2.08667 -0.00019 -0.00159 0.00250 0.00091 2.08759 A81 2.08162 0.00085 0.00117 -0.00088 0.00029 2.08191 A82 2.04365 -0.00044 -0.00026 -0.00002 -0.00028 2.04337 A83 2.15790 -0.00041 -0.00090 0.00091 0.00000 2.15790 A84 3.13147 0.00094 0.00742 0.00438 0.01180 3.14327 A85 3.14690 -0.00032 -0.00393 0.00275 -0.00118 3.14573 D1 0.00446 -0.00017 -0.00460 0.00675 0.00215 0.00661 D2 3.11868 -0.00023 0.00404 -0.01506 -0.01105 3.10762 D3 0.00334 0.00014 0.00321 -0.00379 -0.00059 0.00275 D4 -3.11635 0.00006 0.00372 -0.00603 -0.00231 -3.11866 D5 1.32158 -0.00001 -0.04169 0.06550 0.02380 1.34538 D6 -0.76972 -0.00035 -0.04303 0.06484 0.02181 -0.74791 D7 -2.87156 -0.00127 -0.04302 0.06312 0.02011 -2.85145 D8 -0.00434 0.00010 0.00160 -0.00180 -0.00019 -0.00453 D9 3.13684 0.00011 -0.00149 0.00508 0.00358 3.14042 D10 0.00364 -0.00006 -0.00122 0.00091 -0.00031 0.00332 D11 -3.12334 -0.00010 -0.00558 0.00931 0.00373 -3.11961 D12 -3.13749 -0.00007 0.00225 -0.00673 -0.00449 3.14121 D13 0.01872 -0.00011 -0.00211 0.00167 -0.00044 0.01827 D14 -1.63450 -0.00010 -0.01133 0.02386 0.01253 -1.62198 D15 2.49254 0.00018 -0.00906 0.02035 0.01129 2.50384 D16 0.46561 0.00007 -0.01188 0.02494 0.01306 0.47867 D17 1.50657 -0.00009 -0.01515 0.03230 0.01715 1.52372 D18 -0.64957 0.00019 -0.01288 0.02879 0.01591 -0.63365 D19 -2.67650 0.00009 -0.01570 0.03339 0.01768 -2.65882 D20 0.00375 -0.00009 -0.00150 0.00216 0.00065 0.00441 D21 3.13610 0.00003 0.00019 0.00021 0.00040 3.13650 D22 -0.00167 0.00005 0.00080 -0.00165 -0.00085 -0.00251 D23 -3.13384 -0.00007 -0.00092 0.00034 -0.00058 -3.13442 D24 -0.00125 0.00001 0.00028 0.00038 0.00067 -0.00059 D25 3.12512 0.00006 0.00482 -0.00833 -0.00351 3.12162 D26 -0.01100 0.00015 0.00466 -0.00776 -0.00310 -0.01410 D27 -3.12456 0.00015 -0.00414 0.01441 0.01025 -3.11431 D28 0.01384 -0.00005 -0.00214 0.00480 0.00266 0.01649 D29 3.14114 -0.00006 -0.00288 0.00488 0.00200 -3.14004 D30 0.95732 0.00024 -0.01242 0.01791 0.00549 0.96282 D31 3.06354 -0.00040 -0.01347 0.02175 0.00828 3.07182 D32 -1.09757 0.00069 -0.01119 0.02091 0.00972 -1.08785 D33 3.09341 -0.00001 -0.01133 0.01486 0.00353 3.09694 D34 -1.08356 -0.00064 -0.01239 0.01870 0.00631 -1.07725 D35 1.03851 0.00044 -0.01010 0.01787 0.00776 1.04627 D36 -1.11267 0.00014 -0.01030 0.01448 0.00418 -1.10849 D37 0.99354 -0.00049 -0.01136 0.01833 0.00697 1.00051 D38 3.11561 0.00059 -0.00907 0.01749 0.00841 3.12403 D39 -1.06596 -0.00035 -0.00740 -0.06625 -0.07365 -1.13961 D40 1.08670 -0.00114 -0.01306 -0.05960 -0.07266 1.01404 D41 3.13846 -0.00056 -0.01114 -0.05904 -0.07018 3.06828 D42 3.11686 -0.00042 -0.00958 -0.06270 -0.07228 3.04458 D43 -1.01367 -0.00121 -0.01524 -0.05605 -0.07129 -1.08495 D44 1.03809 -0.00063 -0.01332 -0.05549 -0.06881 0.96928 D45 0.99805 -0.00007 -0.00970 -0.06323 -0.07293 0.92512 D46 -3.13248 -0.00087 -0.01536 -0.05658 -0.07194 3.07877 D47 -1.08072 -0.00028 -0.01344 -0.05602 -0.06946 -1.15018 D48 -0.05550 0.00053 0.02831 0.01640 0.04471 -0.01079 D49 3.08534 0.00104 0.03647 0.01389 0.05036 3.13570 D50 2.02726 0.00017 0.02959 0.00954 0.03913 2.06639 D51 -1.11508 0.00068 0.03775 0.00703 0.04477 -1.07031 D52 -2.15275 0.00094 0.03135 0.01002 0.04138 -2.11138 D53 0.98809 0.00145 0.03951 0.00751 0.04703 1.03511 D54 1.04143 -0.00044 -0.01010 0.01881 0.00870 1.05013 D55 3.13349 -0.00039 -0.00903 0.01727 0.00824 -3.14146 D56 -1.06851 -0.00033 -0.00642 0.01287 0.00645 -1.06205 D57 -1.12281 0.00044 -0.00271 0.00682 0.00410 -1.11871 D58 0.96925 0.00048 -0.00165 0.00528 0.00364 0.97288 D59 3.05044 0.00055 0.00097 0.00088 0.00185 3.05229 D60 3.11345 -0.00010 -0.00689 0.01282 0.00592 3.11937 D61 -1.07768 -0.00005 -0.00582 0.01128 0.00546 -1.07223 D62 1.00351 0.00001 -0.00321 0.00688 0.00367 1.00718 D63 2.35888 -0.00010 -0.01306 0.01033 -0.00273 2.35616 D64 -0.81313 -0.00011 -0.00348 -0.01384 -0.01731 -0.83044 D65 -1.74691 -0.00028 -0.01902 0.01913 0.00010 -1.74681 D66 1.36426 -0.00029 -0.00944 -0.00504 -0.01448 1.34978 D67 0.30716 -0.00028 -0.01464 0.01081 -0.00384 0.30332 D68 -2.86486 -0.00030 -0.00506 -0.01336 -0.01842 -2.88328 D69 -0.01016 -0.00009 -0.00138 0.00039 -0.00098 -0.01114 D70 -3.13637 -0.00007 -0.00057 0.00028 -0.00029 -3.13666 D71 3.10713 0.00001 -0.00189 0.00278 0.00089 3.10802 D72 -0.01908 0.00002 -0.00108 0.00267 0.00159 -0.01749 D73 2.85804 0.00006 -0.00604 0.01379 0.00775 2.86579 D74 -0.28617 0.00006 -0.00649 0.01446 0.00797 -0.27820 D75 -0.29975 0.00004 -0.00688 0.01388 0.00700 -0.29274 D76 2.83923 0.00003 -0.00733 0.01455 0.00721 2.84645 D77 3.12866 0.00001 -0.00165 0.00321 0.00157 3.13022 D78 -0.02706 -0.00004 -0.00433 0.00719 0.00286 -0.02420 D79 -0.01036 0.00001 -0.00120 0.00256 0.00136 -0.00900 D80 3.11711 -0.00003 -0.00389 0.00653 0.00265 3.11976 D81 -3.13121 0.00001 0.00191 -0.00336 -0.00145 -3.13266 D82 0.00131 0.00002 0.00301 -0.00524 -0.00222 -0.00091 D83 0.00783 0.00000 0.00147 -0.00272 -0.00125 0.00659 D84 3.14035 0.00002 0.00257 -0.00459 -0.00202 3.13833 D85 0.00650 -0.00002 -0.00026 -0.00010 -0.00036 0.00614 D86 3.13954 -0.00003 -0.00098 0.00115 0.00017 3.13971 D87 -3.12119 0.00002 0.00241 -0.00404 -0.00164 -3.12282 D88 0.01185 0.00002 0.00168 -0.00279 -0.00111 0.01075 D89 3.13926 0.00002 0.00136 -0.00236 -0.00101 3.13825 D90 0.00003 0.00003 0.00147 -0.00225 -0.00077 -0.00075 D91 0.00622 0.00002 0.00206 -0.00359 -0.00153 0.00470 D92 -3.13301 0.00003 0.00217 -0.00347 -0.00129 -3.13430 D93 3.14144 -0.00000 -0.00109 0.00220 0.00112 -3.14063 D94 0.00390 -0.00003 -0.00219 0.00371 0.00152 0.00542 D95 -0.00252 -0.00001 -0.00121 0.00209 0.00089 -0.00163 D96 -3.14006 -0.00004 -0.00231 0.00360 0.00129 -3.13877 D97 -0.00150 -0.00000 -0.00028 0.00042 0.00014 -0.00136 D98 -3.13401 -0.00002 -0.00136 0.00225 0.00089 -3.13312 D99 3.13605 0.00002 0.00082 -0.00108 -0.00026 3.13579 D100 0.00353 0.00001 -0.00026 0.00076 0.00049 0.00402 D101 -3.13616 0.00013 0.00274 -0.00082 0.00193 -3.13423 D102 0.00730 0.00027 0.00085 0.00514 0.00600 0.01330 D103 0.00613 -0.00035 -0.00489 0.00154 -0.00335 0.00279 D104 -3.13359 -0.00021 -0.00678 0.00750 0.00072 -3.13286 D105 -0.00844 0.00047 -0.00032 0.00533 0.00501 -0.00343 D106 3.13796 -0.00019 -0.00407 0.00221 -0.00186 3.13610 D107 3.13243 0.00096 0.00755 0.00291 0.01045 -3.14030 D108 -0.00436 0.00030 0.00379 -0.00021 0.00358 -0.00078 D109 3.13772 0.00016 0.00272 -0.00191 0.00080 3.13853 D110 -0.00381 0.00015 0.00297 -0.00241 0.00056 -0.00325 D111 -0.00575 0.00001 0.00462 -0.00789 -0.00327 -0.00902 D112 3.13590 0.00000 0.00487 -0.00839 -0.00352 3.13238 D113 3.14088 0.00012 0.00071 0.00127 0.00197 -3.14033 D114 0.00201 -0.00008 -0.00148 0.00156 0.00007 0.00209 D115 -0.00077 0.00013 0.00045 0.00176 0.00222 0.00145 D116 -3.13963 -0.00007 -0.00173 0.00205 0.00032 -3.13932 D117 0.00267 -0.00019 -0.00167 -0.00036 -0.00203 0.00064 D118 -3.13723 -0.00031 -0.00228 -0.00145 -0.00373 -3.14096 D119 3.14152 0.00001 0.00053 -0.00064 -0.00012 3.14140 D120 0.00162 -0.00011 -0.00008 -0.00173 -0.00181 -0.00020 D121 -3.13695 -0.00067 -0.00418 -0.00344 -0.00762 3.13862 D122 -0.00006 -0.00003 -0.00051 -0.00038 -0.00089 -0.00095 D123 0.00298 -0.00056 -0.00358 -0.00237 -0.00595 -0.00297 D124 3.13987 0.00009 0.00009 0.00069 0.00078 3.14065 Item Value Threshold Converged? Maximum Force 0.002269 0.000450 NO RMS Force 0.000536 0.000300 NO Maximum Displacement 0.414775 0.001800 NO RMS Displacement 0.101692 0.001200 NO Predicted change in Energy=-3.190409D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.946868 8.028043 6.775120 2 9 0 -1.983487 10.798654 2.695401 3 9 0 2.471289 9.223184 -0.003662 4 8 0 1.110023 8.493731 4.547539 5 7 0 1.091634 11.355023 5.041186 6 7 0 2.103073 11.197843 5.938680 7 7 0 2.604751 12.841823 4.473518 8 7 0 -0.480253 7.377810 6.532009 9 7 0 3.739500 3.998237 11.932289 10 6 0 2.983678 12.105757 5.555521 11 6 0 1.411445 12.340076 4.181121 12 6 0 -0.111613 10.529755 5.099391 13 6 0 -0.042710 9.250095 4.204712 14 6 0 -1.348816 8.395795 4.431798 15 6 0 -1.427653 7.181192 3.484372 16 6 0 -1.456215 7.930106 5.866587 17 6 0 -2.159491 7.283908 8.115453 18 6 0 -0.849926 7.012171 7.815769 19 6 0 2.965445 4.511543 11.241193 20 6 0 0.133825 6.374838 8.707811 21 6 0 -0.090527 6.290795 10.093198 22 6 0 0.831052 5.678578 10.927619 23 6 0 2.010554 5.139625 10.386842 24 6 0 2.251484 5.221598 9.006423 25 6 0 1.319775 5.834407 8.181769 26 6 0 0.099366 9.639943 2.729174 27 6 0 1.229331 9.252782 2.000835 28 6 0 1.351825 9.617387 0.671711 29 6 0 0.396541 10.359141 -0.000663 30 6 0 -0.734903 10.750518 0.709323 31 6 0 -0.857238 10.388169 2.040171 32 1 0 3.919838 12.246764 6.074630 33 1 0 0.758580 12.665342 3.387195 34 1 0 0.902094 8.025919 5.381546 35 1 0 -2.203137 9.041018 4.228282 36 1 0 -2.705693 7.077886 9.022002 37 1 0 -0.985219 6.715982 10.529324 38 1 0 0.644834 5.623303 11.992529 39 1 0 3.158193 4.804963 8.586231 40 1 0 1.505738 5.888377 7.117713 41 1 0 2.001130 8.665289 2.476375 42 1 0 0.527335 10.623214 -1.041978 43 1 0 -1.517675 11.331497 0.239166 44 1 0 -0.963521 11.147734 4.822947 45 1 0 -0.230074 10.235005 6.139281 46 1 0 -0.579040 6.511482 3.632345 47 1 0 -2.344955 6.622684 3.677935 48 1 0 -1.442676 7.504027 2.442227 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.024788 0.000000 3 F 8.759947 5.441697 0.000000 4 O 4.651597 4.279356 4.806098 0.000000 5 N 5.512243 3.907509 5.647892 2.903621 0.000000 6 N 6.020728 5.232416 6.272662 3.199006 1.361326 7 N 7.700021 5.328055 5.758255 4.598433 2.195984 8 N 2.562439 5.355506 7.404864 2.777118 4.528974 9 N 9.356454 12.818671 13.091041 9.036490 10.422129 10 C 7.299764 5.878906 6.283016 4.192056 2.099517 11 C 6.657128 4.013590 5.324537 3.875498 1.346225 12 C 4.135856 3.058658 5.866827 2.437689 1.460225 13 C 4.066269 2.905627 4.902176 1.420707 2.533209 14 C 2.860100 3.031767 5.911943 2.463509 3.883836 15 C 3.722123 3.743990 5.615858 3.048423 5.117748 16 C 1.748448 4.308481 7.180332 2.939922 4.347744 17 C 1.723424 6.462304 9.545938 4.988327 6.049371 18 C 2.551884 6.468430 8.778528 4.088735 5.507116 19 C 8.201648 11.706846 12.202070 8.006586 9.422550 20 C 3.994879 7.759010 9.458677 4.769752 6.258097 21 C 4.710240 8.867440 10.821663 6.086755 7.250291 22 C 6.085714 10.094862 11.608080 6.979136 8.181688 23 C 6.779641 10.350615 11.173643 6.794001 8.249340 24 C 6.314880 9.426957 9.861168 5.647250 7.395083 25 C 4.999495 8.102810 8.933705 4.508174 6.355510 26 C 5.314832 2.383700 3.642540 2.375222 3.044913 27 C 6.460218 3.632401 2.358250 2.660092 3.698934 28 C 7.632587 4.076152 1.365549 4.042662 4.709501 29 C 7.907189 3.623046 2.365372 4.967388 5.186056 30 C 7.007036 2.346441 3.622259 4.819620 4.739906 31 C 5.688277 1.366111 4.075970 3.707547 3.706616 32 H 8.089496 6.954528 6.941611 4.930752 3.140374 33 H 6.834686 3.388515 5.126377 4.344220 2.136246 34 H 4.093478 4.819752 5.735528 0.978596 3.351820 35 H 2.840007 2.342489 6.308153 3.373200 4.107426 36 H 2.451416 7.375065 10.623844 6.048564 6.968535 37 H 4.434367 8.890168 11.365619 6.582718 7.480218 38 H 6.775283 10.960334 12.657159 7.992724 9.020721 39 H 7.137237 9.852060 9.683945 5.840638 7.729249 40 H 4.951893 7.472774 7.922576 3.681067 5.862394 41 H 6.585437 4.525084 2.585126 2.261244 3.826239 42 H 8.939353 4.505886 2.610965 6.009736 6.152956 43 H 7.461508 2.556168 4.518382 5.789628 5.465203 44 H 4.180564 2.385087 6.228802 3.379226 2.077079 45 H 3.557519 3.905440 6.786523 2.713215 2.051137 46 H 4.217061 4.607622 5.466112 2.760404 5.313744 47 H 3.453967 4.305201 6.596435 4.024165 6.005300 48 H 4.616400 3.348304 4.925139 3.453712 5.292210 6 7 8 9 10 6 N 0.000000 7 N 2.258551 0.000000 8 N 4.649544 6.603793 0.000000 9 N 9.509761 11.624540 7.641390 0.000000 10 C 1.321584 1.362391 5.941871 10.342451 0.000000 11 C 2.207275 1.327112 5.807692 11.622681 2.101380 12 C 2.460809 3.621603 3.481817 10.206874 3.503236 13 C 3.377092 4.470103 3.018809 10.079809 4.374759 14 C 4.694433 5.949756 2.490298 10.074067 5.813525 15 C 5.884143 7.020074 3.197549 10.401825 6.928264 16 C 4.832373 6.523577 1.303963 8.902122 6.102907 17 C 6.182772 8.176313 2.309967 7.756414 7.500377 18 C 5.455594 7.555811 1.385059 6.862387 6.763864 19 C 8.577116 10.738952 6.501133 1.157695 9.486795 20 C 5.899780 8.115209 2.473289 5.389469 7.134566 21 C 6.793454 9.042195 3.743735 4.827751 7.990934 22 C 7.547836 9.803750 4.891656 3.505991 8.648807 23 C 7.516429 9.728532 5.106205 2.584652 8.533207 24 C 6.719268 8.873548 4.270171 3.503069 7.735403 25 C 5.866127 8.031573 2.888582 4.826280 6.999684 26 C 4.091799 4.423994 4.462596 11.391959 4.731567 27 C 4.478092 4.570247 5.193239 11.512817 4.883952 28 C 5.550061 5.140092 6.535696 12.809233 5.718963 29 C 6.236302 5.572988 7.234149 13.929530 6.373000 30 C 5.966606 5.449405 6.733772 13.840829 6.257009 31 C 4.961591 4.891519 5.420424 12.641805 5.482739 32 H 2.102226 2.155716 6.578504 10.118442 1.079700 33 H 3.235937 2.149323 6.275553 12.530890 3.156871 34 H 3.437128 5.188110 1.911673 8.196666 4.583485 35 H 5.110851 6.133682 3.322913 10.958845 6.169055 36 H 7.043092 9.061594 3.352999 7.713269 8.346551 37 H 7.120296 9.332019 4.083078 5.628269 8.339096 38 H 8.357693 10.605839 5.844775 3.495915 9.430136 39 H 6.999408 9.044989 4.906900 3.490677 7.906785 40 H 5.471504 7.519974 2.550612 5.634045 6.578797 41 H 4.290894 4.668658 4.925752 10.687264 4.720525 42 H 7.179327 6.297506 8.301396 14.917772 7.194342 43 H 6.753676 6.099608 7.503850 14.769689 7.008944 44 H 3.263643 3.965426 4.167346 11.125486 4.127330 45 H 2.531970 4.196010 2.894890 9.392216 3.764132 46 H 5.871532 7.135637 3.027926 9.687892 6.905612 47 H 6.769638 7.988131 3.491857 10.585020 7.872976 48 H 6.200145 6.999991 4.203392 11.366916 7.103600 11 12 13 14 15 11 C 0.000000 12 C 2.537753 0.000000 13 C 3.415129 1.562923 0.000000 14 C 4.820709 2.555414 1.577121 0.000000 15 C 5.929589 3.943745 2.591779 1.542430 0.000000 16 C 5.523777 3.025677 2.549941 1.512290 2.497326 17 C 7.334533 4.881183 4.862154 3.932277 4.689675 18 C 6.834547 4.505243 4.324307 3.689792 4.373024 19 C 10.655771 9.132846 9.000829 8.948079 9.305622 20 C 7.596533 5.508563 5.345668 4.956489 5.511147 21 C 8.590831 6.550369 6.590448 6.169746 6.801271 22 C 9.498824 7.641386 7.662681 7.370942 7.922217 23 C 9.524516 7.843101 7.702635 7.573015 7.977052 24 C 8.640714 7.001832 6.674469 6.630602 6.918750 25 C 7.637887 5.796224 5.416666 5.267293 5.606044 26 C 3.334729 2.540513 1.532768 2.558137 2.991249 27 C 3.783940 3.609687 2.544635 3.645661 3.681295 28 C 4.442134 4.751676 3.815984 4.787902 4.644525 29 C 4.737241 5.128146 4.371282 5.152447 5.056927 30 C 4.380284 4.439587 3.866283 4.447295 4.573936 31 C 3.679746 3.151957 2.577578 3.151362 3.563116 32 H 3.144220 4.489076 5.308333 6.729604 7.808016 33 H 1.078122 2.872209 3.601988 4.874561 5.904656 34 H 4.506929 2.715954 1.943244 2.470915 3.120986 35 H 4.893998 2.711023 2.170649 1.089769 2.147960 36 H 8.250794 5.833655 5.917453 4.964673 5.684136 37 H 8.813291 6.692698 6.878282 6.335124 7.074144 38 H 10.330577 8.494753 8.618377 8.296144 8.894434 39 H 8.901352 7.458078 7.014463 7.103979 7.259850 40 H 7.089209 5.313364 4.710033 4.652930 4.845340 41 H 4.093647 3.849692 2.739786 3.888244 3.869775 42 H 5.568665 6.175225 5.453271 6.200287 6.013098 43 H 5.013580 5.122655 4.715222 5.121038 5.269203 44 H 2.733877 1.088148 2.197986 2.806176 4.211967 45 H 3.310635 1.087327 2.178924 2.747685 4.220013 46 H 6.183503 4.303166 2.848729 2.186850 1.091124 47 H 6.859469 4.719487 3.532862 2.168991 1.091257 48 H 5.878532 4.241142 2.848686 2.182304 1.091107 16 17 18 19 20 16 C 0.000000 17 C 2.443269 0.000000 18 C 2.238192 1.370624 0.000000 19 C 7.753969 6.612203 5.704710 0.000000 20 C 3.608274 2.537045 1.472990 4.231780 0.000000 21 C 4.734626 3.029581 2.506741 3.717875 1.405949 22 C 5.992914 4.407801 3.779917 2.452739 2.428673 23 C 6.343341 5.210224 4.277755 1.426961 2.804818 24 C 5.562519 4.950116 3.773931 2.451146 2.429734 25 C 4.178295 3.769714 2.495734 3.717293 1.405440 26 C 3.897016 6.298042 5.803429 10.342599 6.812210 27 C 4.889342 7.262859 6.569406 10.529845 7.380123 28 C 6.141559 8.554751 7.916592 11.848518 8.750804 29 C 6.614948 9.047745 8.593747 12.929539 9.580251 30 C 5.922195 8.300457 8.030569 12.788184 9.158443 31 C 4.587190 6.945599 6.689914 11.567473 7.845155 32 H 6.897736 8.108830 7.292679 9.350822 7.466395 33 H 5.785773 7.735075 7.359205 11.534295 8.262549 34 H 2.409578 4.171106 3.165865 7.137487 3.792143 35 H 2.115671 4.266080 4.337910 9.818926 5.712801 36 H 3.499159 1.078246 2.214315 6.608535 2.942084 37 H 4.841182 2.743761 2.733022 4.579744 2.164843 38 H 6.874803 5.064935 4.648503 2.680625 3.408124 39 H 6.201270 5.885963 4.640086 2.678071 3.409705 40 H 3.808824 4.046837 2.701730 4.585793 2.155736 41 H 4.897680 7.142701 6.274588 9.747079 6.896651 42 H 7.675649 10.110813 9.664169 13.934604 10.642459 43 H 6.575798 8.878671 8.746850 13.698713 9.950572 44 H 3.418342 5.215370 5.106150 10.033428 6.251150 45 H 2.624946 4.041890 3.685307 8.306555 4.650878 46 H 2.788148 4.815882 4.221979 8.628887 5.127105 47 H 2.699890 4.490343 4.416841 9.479458 5.612970 48 H 3.450792 5.722566 5.428465 10.286316 6.558808 21 22 23 24 25 21 C 0.000000 22 C 1.385777 0.000000 23 C 2.413703 1.405039 0.000000 24 C 2.794508 2.432581 1.403682 0.000000 25 C 2.418843 2.793353 2.412932 1.386964 0.000000 26 C 8.092076 9.134675 9.085449 7.972279 6.760347 27 C 8.717897 9.623982 9.373018 8.146993 7.063810 28 C 10.095099 10.998595 10.717652 9.465716 8.409099 29 C 10.893792 11.896378 11.736637 10.533886 9.395625 30 C 10.409681 11.514789 11.518421 10.408138 9.177543 31 C 9.067942 10.198888 10.268319 9.213375 7.949551 32 H 8.228334 8.731161 8.529476 7.793058 7.233165 33 H 9.291195 10.279986 10.353691 9.445306 8.364482 34 H 5.118165 6.022789 5.883228 4.777531 3.580284 35 H 6.813523 8.086621 8.420447 7.567183 6.190584 36 H 2.933610 4.254176 5.278507 5.293360 4.296118 37 H 1.082342 2.129246 3.388194 3.876681 3.406051 38 H 2.143306 1.082481 2.162723 3.414604 3.875823 39 H 3.877219 3.414804 2.161312 1.082713 2.145490 40 H 3.400516 3.874868 3.391559 2.137278 1.081532 41 H 8.247984 9.039528 8.660594 7.386692 6.405440 42 H 11.964270 12.954263 12.762743 11.537786 10.422963 43 H 11.160080 12.317267 12.400122 11.331470 10.067476 44 H 7.219939 8.390422 8.712028 7.934533 6.687793 45 H 5.586567 6.694416 7.001792 6.285927 5.093039 46 H 6.483052 7.476838 7.362826 6.209378 4.976062 47 H 6.807950 7.970964 8.135069 7.175171 5.859706 48 H 7.863688 8.972401 8.979538 7.870513 6.584916 26 27 28 29 30 26 C 0.000000 27 C 1.398997 0.000000 28 C 2.408800 1.383660 0.000000 29 C 2.838586 2.433837 1.383782 0.000000 30 C 2.451363 2.787370 2.374833 1.391912 0.000000 31 C 1.396302 2.375799 2.710488 2.395372 1.384709 32 H 5.708204 5.727002 6.534512 7.272271 7.258918 33 H 3.165532 3.713377 4.125024 4.114270 3.614975 34 H 3.206949 3.611299 4.991751 5.887926 5.650917 35 H 2.812038 4.097341 5.061537 5.136122 4.178657 36 H 7.350658 8.337348 9.624962 10.089548 9.299079 37 H 8.400488 9.169225 10.538143 11.227755 10.619442 38 H 10.111413 10.646534 12.025534 12.896762 12.470074 39 H 8.187709 8.177472 9.437268 10.592939 10.609029 40 H 5.942340 6.130095 7.448500 8.478757 8.350350 41 H 2.151875 1.080259 2.141238 3.402874 3.867367 42 H 3.920659 3.410219 2.151325 1.082210 2.162523 43 H 3.417063 3.869183 3.370355 2.160374 1.082274 44 H 2.790528 4.045214 4.993551 5.073348 4.139077 45 H 3.477277 4.496816 5.725223 6.173084 5.477686 46 H 3.326143 3.666982 4.705342 5.380984 5.151483 47 H 3.997337 4.744007 5.627772 5.916840 5.333286 48 H 2.649976 3.223755 3.925590 4.183552 3.747480 31 32 33 34 35 31 C 0.000000 32 H 6.523165 0.000000 33 H 3.100139 4.170259 0.000000 34 H 4.454241 5.234756 5.051958 0.000000 35 H 2.900705 7.153785 4.755515 3.464521 0.000000 36 H 7.944855 8.905165 8.658632 5.212276 5.204441 37 H 9.250246 8.630957 9.457574 5.637153 6.825851 38 H 11.135960 9.466647 11.120028 7.038739 8.948478 39 H 9.494566 7.891048 9.724900 5.072924 8.104305 40 H 7.184234 6.880769 7.771889 2.819175 5.660716 41 H 3.365837 5.427323 4.286484 3.171229 4.570144 42 H 3.387024 8.049292 4.882759 6.938879 6.142839 43 H 2.137677 8.028505 4.107380 6.574663 4.650721 44 H 2.886534 5.159629 2.707425 3.679440 2.515657 45 H 4.149638 4.612280 3.802361 2.595386 2.995079 46 H 4.200134 7.687530 6.302327 2.747177 3.064537 47 H 4.367431 8.753402 6.799278 3.926154 2.484217 48 H 2.970297 8.027731 5.690138 3.796039 2.476011 36 37 38 39 40 36 H 0.000000 37 H 2.315821 0.000000 38 H 4.708065 2.447854 0.000000 39 H 6.304066 4.959382 4.311557 0.000000 40 H 4.772568 4.304519 4.957343 2.461898 0.000000 41 H 8.217011 8.807273 10.082183 7.319239 5.431268 42 H 11.149239 12.306474 13.961063 11.553176 9.484541 43 H 9.830707 11.290431 13.243922 11.581576 9.278092 44 H 6.101712 7.225207 9.192880 8.448762 6.246921 45 H 4.940260 5.676816 7.502918 6.852246 4.781584 46 H 5.821672 6.911954 8.495846 6.435846 4.108813 47 H 5.375536 6.985636 8.892135 7.594743 5.215277 48 H 6.713438 8.138268 9.955053 8.136445 5.758788 41 42 43 44 45 41 H 0.000000 42 H 4.287697 0.000000 43 H 4.949319 2.514967 0.000000 44 H 4.523062 6.074136 4.620813 0.000000 45 H 4.567183 7.231518 6.137717 1.761747 0.000000 46 H 3.554214 6.322951 5.968857 4.802103 4.502347 47 H 4.950196 6.821428 5.889181 4.867802 4.855904 48 H 3.634487 5.074442 4.416858 4.378815 4.753614 46 47 48 46 H 0.000000 47 H 1.770000 0.000000 48 H 1.774090 1.765742 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): 0.2234047 0.0703955 0.0647947 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 3097.5357497325 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ 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-111028.chk" B after Tr= -0.047763 -0.003803 0.004540 Rot= 0.999999 -0.000027 -0.000719 0.001247 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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 378. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2853 1757. Iteration 1 A^-1*A deviation from unit magnitude is 4.77D-15 for 378. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2061 65. Error on total polarization charges = 0.02258 SCF Done: E(RB3LYP) = -1795.82728711 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 -0.000442484 0.000899465 -0.000289406 2 9 -0.000571241 0.000057396 0.000454610 3 9 -0.001909877 0.000660984 0.000916129 4 8 -0.002627566 0.000277753 0.000732674 5 7 -0.000841776 -0.001814080 0.001268577 6 7 -0.000307359 -0.000970257 0.000407365 7 7 -0.001352933 -0.000628486 -0.000529505 8 7 -0.000312800 0.000895885 0.000554104 9 7 -0.001105029 0.000888205 -0.000951210 10 6 -0.001332329 0.000381330 -0.000934673 11 6 0.002223619 0.001936421 0.000317870 12 6 0.001558531 0.000094368 -0.000190494 13 6 0.000890883 -0.000144738 0.000316665 14 6 0.000856098 0.000147556 0.000186493 15 6 -0.000138866 -0.000295444 0.000305519 16 6 0.000405630 -0.000819253 -0.000639909 17 6 -0.000109264 -0.000141119 0.000016137 18 6 0.000468481 -0.000095428 -0.000327963 19 6 0.001723227 -0.001499381 0.001600695 20 6 0.000492198 -0.000112242 0.000127067 21 6 0.000470009 -0.000382172 -0.000938797 22 6 0.000384660 0.000002679 -0.001224928 23 6 -0.000001960 0.000155512 0.000039125 24 6 -0.001208861 0.000432120 0.000849400 25 6 -0.000737763 0.000321802 0.000243114 26 6 0.000093361 -0.000028071 -0.000590858 27 6 -0.000031754 -0.000091789 0.000167649 28 6 0.001994145 -0.000648311 -0.001243375 29 6 0.000149801 -0.000075548 -0.000124442 30 6 -0.000000739 -0.000043326 0.000150834 31 6 0.000449088 0.000289588 -0.000014817 32 1 -0.000079708 -0.000045752 -0.000068164 33 1 0.000074662 0.000071419 -0.000450680 34 1 0.001295396 -0.000264857 -0.001059169 35 1 -0.000394274 0.000680362 -0.000221924 36 1 0.000111911 -0.000029075 -0.000060266 37 1 -0.000165326 0.000219267 -0.000071262 38 1 0.000412761 -0.000179911 0.000105706 39 1 0.000110607 -0.000033903 0.000353088 40 1 -0.000275353 0.000260830 -0.000149994 41 1 -0.000012017 0.000192955 0.000195977 42 1 0.000242636 -0.000119744 0.000089234 43 1 -0.000222095 0.000031897 0.000167897 44 1 -0.000331148 0.000301521 -0.000589120 45 1 0.000044540 -0.000361023 0.000882768 46 1 0.000148120 0.000198354 -0.000004117 47 1 -0.000152996 -0.000369529 0.000024915 48 1 0.000065154 -0.000204228 0.000201459 ------------------------------------------------------------------- Cartesian Forces: Max 0.002627566 RMS 0.000708152 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002392497 RMS 0.000487715 Search for a local minimum. Step number 4 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.15D-04 DEPred=-3.19D-04 R= 3.59D-01 Trust test= 3.59D-01 RLast= 2.53D-01 DXMaxT set to 2.52D-01 ITU= 0 -1 1 0 Eigenvalues --- 0.00230 0.00245 0.00359 0.00566 0.00696 Eigenvalues --- 0.00955 0.01090 0.01204 0.01375 0.01472 Eigenvalues --- 0.01593 0.01644 0.01711 0.01762 0.01831 Eigenvalues --- 0.01953 0.02051 0.02058 0.02116 0.02122 Eigenvalues --- 0.02146 0.02155 0.02157 0.02159 0.02187 Eigenvalues --- 0.02192 0.02195 0.02202 0.02228 0.02236 Eigenvalues --- 0.02252 0.02268 0.02285 0.02322 0.02431 Eigenvalues --- 0.02485 0.02513 0.02589 0.03991 0.04375 Eigenvalues --- 0.04759 0.05336 0.05388 0.05417 0.05613 Eigenvalues --- 0.05942 0.06507 0.07225 0.09696 0.12697 Eigenvalues --- 0.15440 0.15997 0.15999 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16049 0.16371 0.16708 Eigenvalues --- 0.17720 0.18362 0.19966 0.21776 0.22025 Eigenvalues --- 0.22196 0.22569 0.23128 0.23544 0.23706 Eigenvalues --- 0.23814 0.24273 0.24649 0.24953 0.24993 Eigenvalues --- 0.24999 0.25000 0.25000 0.25000 0.25168 Eigenvalues --- 0.25880 0.26598 0.27487 0.28266 0.28449 Eigenvalues --- 0.29297 0.30488 0.32316 0.33584 0.34576 Eigenvalues --- 0.34659 0.34748 0.34791 0.34926 0.35161 Eigenvalues --- 0.35352 0.35603 0.35643 0.35648 0.35678 Eigenvalues --- 0.35725 0.35779 0.35952 0.36130 0.36178 Eigenvalues --- 0.36256 0.38243 0.41112 0.41437 0.41597 Eigenvalues --- 0.42188 0.42729 0.43292 0.45167 0.45934 Eigenvalues --- 0.46111 0.46410 0.46473 0.46835 0.46974 Eigenvalues --- 0.47888 0.48039 0.48195 0.48980 0.50277 Eigenvalues --- 0.50860 0.51429 0.53249 0.53627 0.58920 Eigenvalues --- 0.62069 0.64143 1.30744 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 1 RFO step: Lambda=-3.37945881D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.35485 0.29917 0.41360 -0.06763 Iteration 1 RMS(Cart)= 0.05782640 RMS(Int)= 0.00030229 Iteration 2 RMS(Cart)= 0.00093585 RMS(Int)= 0.00000659 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000658 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30409 0.00009 0.00332 -0.00136 0.00195 3.30604 R2 3.25680 0.00048 0.00108 0.00060 0.00169 3.25849 R3 2.58158 0.00071 0.00123 0.00018 0.00141 2.58299 R4 2.58051 -0.00221 -0.00581 0.00015 -0.00566 2.57486 R5 2.68475 -0.00117 -0.00430 0.00025 -0.00405 2.68069 R6 1.84928 -0.00105 -0.00363 0.00068 -0.00295 1.84633 R7 2.57253 -0.00090 0.00034 -0.00142 -0.00108 2.57145 R8 2.54400 0.00152 0.00235 0.00094 0.00329 2.54729 R9 2.75943 -0.00194 -0.00382 -0.00083 -0.00465 2.75478 R10 2.49743 0.00011 -0.00009 0.00005 -0.00004 2.49739 R11 2.57455 -0.00032 -0.00008 -0.00031 -0.00039 2.57416 R12 2.50788 -0.00235 -0.00218 -0.00169 -0.00387 2.50401 R13 2.46413 -0.00054 -0.00167 0.00034 -0.00133 2.46280 R14 2.61738 -0.00067 -0.00058 -0.00032 -0.00090 2.61649 R15 2.18773 -0.00170 -0.00070 -0.00034 -0.00104 2.18668 R16 2.04034 -0.00011 0.00015 -0.00040 -0.00025 2.04008 R17 2.03736 0.00031 0.00046 0.00011 0.00056 2.03792 R18 2.95350 -0.00076 0.00020 -0.00097 -0.00077 2.95273 R19 2.05630 0.00058 0.00033 0.00088 0.00122 2.05752 R20 2.05475 0.00094 0.00080 0.00047 0.00127 2.05602 R21 2.98033 -0.00104 -0.00225 0.00067 -0.00158 2.97874 R22 2.89651 -0.00009 0.00168 -0.00158 0.00010 2.89662 R23 2.91477 0.00021 -0.00037 0.00044 0.00008 2.91485 R24 2.85781 -0.00098 -0.00185 0.00005 -0.00181 2.85601 R25 2.05937 0.00075 0.00079 0.00039 0.00118 2.06055 R26 2.06193 -0.00001 -0.00016 -0.00006 -0.00022 2.06170 R27 2.06218 0.00032 0.00015 0.00042 0.00057 2.06274 R28 2.06189 -0.00025 0.00009 -0.00023 -0.00014 2.06175 R29 2.59010 0.00030 0.00022 0.00005 0.00028 2.59038 R30 2.03759 -0.00010 0.00003 -0.00020 -0.00017 2.03742 R31 2.78355 0.00002 -0.00002 0.00023 0.00021 2.78376 R32 2.69657 0.00107 0.00093 0.00091 0.00183 2.69840 R33 2.65686 -0.00091 -0.00065 -0.00073 -0.00139 2.65547 R34 2.65590 -0.00125 -0.00062 -0.00110 -0.00171 2.65418 R35 2.61874 0.00032 -0.00016 0.00045 0.00029 2.61903 R36 2.04533 0.00019 0.00038 0.00012 0.00051 2.04584 R37 2.65514 -0.00097 -0.00028 -0.00102 -0.00130 2.65384 R38 2.04559 0.00004 0.00026 -0.00007 0.00019 2.04578 R39 2.65257 -0.00075 -0.00047 -0.00067 -0.00114 2.65143 R40 2.62098 0.00045 -0.00018 0.00059 0.00041 2.62139 R41 2.04603 -0.00003 0.00023 -0.00017 0.00007 2.04610 R42 2.04380 0.00011 0.00014 0.00005 0.00019 2.04399 R43 2.64372 -0.00013 0.00011 -0.00034 -0.00023 2.64349 R44 2.63863 -0.00026 -0.00028 0.00000 -0.00028 2.63835 R45 2.61474 0.00016 0.00092 -0.00030 0.00063 2.61536 R46 2.04139 -0.00003 -0.00012 0.00017 0.00005 2.04145 R47 2.61497 -0.00006 0.00089 -0.00035 0.00053 2.61550 R48 2.63033 0.00051 -0.00035 0.00069 0.00034 2.63067 R49 2.04508 -0.00009 0.00011 -0.00016 -0.00005 2.04504 R50 2.61672 -0.00015 -0.00010 -0.00006 -0.00016 2.61656 R51 2.04520 0.00010 0.00014 0.00008 0.00022 2.04542 A1 1.56122 -0.00049 -0.00111 -0.00016 -0.00129 1.55993 A2 1.86268 0.00239 0.00426 0.00341 0.00767 1.87035 A3 1.90623 0.00027 -0.00217 0.00246 0.00029 1.90652 A4 2.11846 -0.00037 -0.00155 -0.00148 -0.00303 2.11543 A5 2.25849 0.00011 0.00372 -0.00099 0.00274 2.26123 A6 1.79733 -0.00115 0.00311 -0.00521 -0.00211 1.79523 A7 1.79344 -0.00029 0.00325 -0.00398 -0.00073 1.79271 A8 1.96604 0.00021 -0.00072 0.00121 0.00048 1.96652 A9 1.99994 0.00107 -0.00354 0.00588 0.00234 2.00228 A10 2.12712 -0.00054 0.00200 -0.00311 -0.00111 2.12601 A11 2.15608 -0.00052 0.00156 -0.00276 -0.00120 2.15488 A12 1.92783 0.00009 -0.00064 0.00085 0.00021 1.92804 A13 2.15001 0.00018 -0.00120 0.00135 0.00015 2.15016 A14 2.20519 -0.00027 0.00190 -0.00220 -0.00030 2.20489 A15 1.98623 0.00036 -0.00174 0.00189 0.00015 1.98638 A16 1.89023 -0.00005 0.00270 -0.00073 0.00197 1.89220 A17 1.85574 -0.00015 0.00036 -0.00192 -0.00156 1.85418 A18 1.93272 -0.00028 -0.00291 0.00035 -0.00256 1.93016 A19 1.90744 -0.00011 0.00134 -0.00111 0.00023 1.90767 A20 1.88770 0.00025 0.00048 0.00145 0.00193 1.88963 A21 1.91084 0.00058 0.00310 -0.00060 0.00251 1.91336 A22 1.92711 0.00007 -0.00580 0.00428 -0.00152 1.92559 A23 1.86763 -0.00047 0.00215 -0.00321 -0.00106 1.86657 A24 1.90136 -0.00113 -0.00141 0.00001 -0.00140 1.89996 A25 1.92507 0.00019 -0.00023 -0.00018 -0.00040 1.92467 A26 1.93173 0.00079 0.00224 -0.00032 0.00191 1.93365 A27 1.96107 0.00079 -0.00157 0.00154 -0.00001 1.96106 A28 1.94145 -0.00105 -0.00750 0.00309 -0.00441 1.93704 A29 1.87719 -0.00003 0.00319 -0.00208 0.00109 1.87829 A30 1.91415 0.00014 0.00117 -0.00145 -0.00023 1.91392 A31 1.88752 0.00006 0.00345 -0.00000 0.00345 1.89097 A32 1.87950 0.00008 0.00170 -0.00132 0.00037 1.87988 A33 1.93936 -0.00037 -0.00201 -0.00032 -0.00233 1.93703 A34 1.91456 0.00033 0.00152 0.00086 0.00238 1.91694 A35 1.93306 0.00020 0.00020 -0.00002 0.00018 1.93324 A36 1.89186 0.00000 0.00058 -0.00016 0.00042 1.89228 A37 1.89847 -0.00004 -0.00076 -0.00052 -0.00128 1.89720 A38 1.88523 -0.00011 0.00052 0.00016 0.00068 1.88591 A39 1.97867 0.00036 0.00085 -0.00028 0.00060 1.97927 A40 2.13683 -0.00024 -0.00178 0.00034 -0.00139 2.13544 A41 2.16691 -0.00010 0.00131 -0.00012 0.00123 2.16814 A42 1.93058 0.00013 -0.00040 0.00074 0.00034 1.93092 A43 2.10011 0.00002 0.00137 -0.00041 0.00097 2.10107 A44 2.25228 -0.00014 -0.00098 -0.00030 -0.00128 2.25101 A45 1.98813 -0.00020 0.00141 -0.00150 -0.00009 1.98804 A46 2.09125 -0.00026 -0.00132 0.00059 -0.00073 2.09053 A47 2.20369 0.00046 -0.00008 0.00089 0.00081 2.20449 A48 2.11301 0.00048 0.00073 0.00054 0.00127 2.11428 A49 2.09817 -0.00009 -0.00075 0.00043 -0.00032 2.09785 A50 2.07200 -0.00039 0.00002 -0.00098 -0.00095 2.07105 A51 2.11019 0.00023 -0.00009 0.00057 0.00047 2.11066 A52 2.10073 -0.00030 -0.00046 -0.00073 -0.00118 2.09955 A53 2.07220 0.00007 0.00053 0.00015 0.00068 2.07288 A54 2.08977 0.00050 0.00069 0.00077 0.00146 2.09123 A55 2.09499 0.00022 0.00086 0.00064 0.00150 2.09649 A56 2.09840 -0.00072 -0.00155 -0.00141 -0.00296 2.09544 A57 2.09458 0.00040 0.00025 0.00067 0.00092 2.09550 A58 2.09398 0.00063 0.00101 0.00097 0.00198 2.09597 A59 2.09462 -0.00104 -0.00126 -0.00164 -0.00290 2.09172 A60 2.08889 0.00072 0.00105 0.00115 0.00221 2.09109 A61 2.09778 -0.00073 -0.00143 -0.00139 -0.00283 2.09495 A62 2.09651 0.00001 0.00038 0.00024 0.00062 2.09714 A63 2.11088 -0.00002 -0.00042 0.00013 -0.00029 2.11059 A64 2.08765 -0.00038 -0.00112 -0.00063 -0.00175 2.08590 A65 2.08462 0.00040 0.00155 0.00050 0.00205 2.08667 A66 2.10094 0.00014 0.00105 -0.00155 -0.00050 2.10044 A67 2.15055 -0.00057 -0.00123 0.00063 -0.00060 2.14995 A68 2.03169 0.00043 0.00017 0.00090 0.00107 2.03276 A69 2.09287 -0.00013 0.00078 -0.00053 0.00025 2.09312 A70 2.09254 -0.00012 -0.00125 -0.00001 -0.00125 2.09128 A71 2.09777 0.00024 0.00047 0.00054 0.00101 2.09878 A72 2.06189 0.00032 0.00191 -0.00010 0.00180 2.06369 A73 2.07187 -0.00016 0.00015 -0.00030 -0.00015 2.07171 A74 2.14943 -0.00016 -0.00205 0.00040 -0.00165 2.14778 A75 2.05334 0.00010 0.00150 -0.00019 0.00131 2.05465 A76 2.11169 -0.00033 -0.00258 -0.00004 -0.00263 2.10906 A77 2.11816 0.00023 0.00108 0.00023 0.00132 2.11948 A78 2.08114 -0.00004 -0.00038 0.00015 -0.00023 2.08091 A79 2.11446 0.00028 0.00132 0.00028 0.00160 2.11606 A80 2.08759 -0.00024 -0.00094 -0.00043 -0.00137 2.08621 A81 2.08191 -0.00012 0.00013 0.00038 0.00051 2.08242 A82 2.04337 0.00032 -0.00011 0.00035 0.00023 2.04361 A83 2.15790 -0.00020 -0.00002 -0.00073 -0.00075 2.15715 A84 3.14327 -0.00013 -0.00199 0.00233 0.00034 3.14361 A85 3.14573 -0.00025 -0.00305 -0.00192 -0.00497 3.14076 D1 0.00661 -0.00033 -0.00450 -0.00330 -0.00779 -0.00118 D2 3.10762 0.00011 0.01113 -0.00483 0.00631 3.11394 D3 0.00275 0.00024 0.00243 0.00303 0.00546 0.00821 D4 -3.11866 0.00012 0.00297 0.00125 0.00421 -3.11445 D5 1.34538 -0.00024 -0.02644 0.00395 -0.02247 1.32291 D6 -0.74791 0.00074 -0.02303 0.00165 -0.02138 -0.76929 D7 -2.85145 0.00003 -0.02372 0.00154 -0.02218 -2.87363 D8 -0.00453 0.00006 0.00099 0.00044 0.00143 -0.00310 D9 3.14042 0.00008 -0.00299 0.00272 -0.00030 3.14012 D10 0.00332 0.00002 0.00004 -0.00055 -0.00052 0.00281 D11 -3.11961 -0.00016 -0.00438 -0.00047 -0.00486 -3.12447 D12 3.14121 -0.00000 0.00445 -0.00307 0.00138 -3.14060 D13 0.01827 -0.00018 0.00004 -0.00299 -0.00296 0.01531 D14 -1.62198 -0.00002 -0.01319 0.00682 -0.00637 -1.62835 D15 2.50384 0.00013 -0.01024 0.00560 -0.00464 2.49919 D16 0.47867 -0.00005 -0.01231 0.00526 -0.00706 0.47161 D17 1.52372 -0.00000 -0.01807 0.00959 -0.00848 1.51524 D18 -0.63365 0.00015 -0.01512 0.00838 -0.00675 -0.64040 D19 -2.65882 -0.00003 -0.01719 0.00803 -0.00916 -2.66798 D20 0.00441 -0.00012 -0.00173 -0.00018 -0.00191 0.00250 D21 3.13650 0.00004 -0.00034 0.00074 0.00040 3.13690 D22 -0.00251 0.00013 0.00177 -0.00015 0.00162 -0.00089 D23 -3.13442 -0.00003 0.00035 -0.00108 -0.00074 -3.13516 D24 -0.00059 -0.00008 -0.00102 0.00042 -0.00060 -0.00119 D25 3.12162 0.00011 0.00354 0.00038 0.00391 3.12553 D26 -0.01410 0.00032 0.00528 0.00261 0.00788 -0.00621 D27 -3.11431 -0.00012 -0.01063 0.00416 -0.00645 -3.12076 D28 0.01649 -0.00014 -0.00338 -0.00022 -0.00360 0.01290 D29 -3.14004 -0.00015 -0.00281 -0.00142 -0.00423 3.13892 D30 0.96282 -0.00002 0.00563 -0.01544 -0.00981 0.95301 D31 3.07182 -0.00027 -0.00045 -0.01056 -0.01100 3.06081 D32 -1.08785 0.00009 0.00126 -0.01105 -0.00979 -1.09764 D33 3.09694 -0.00004 0.00571 -0.01476 -0.00906 3.08788 D34 -1.07725 -0.00030 -0.00037 -0.00988 -0.01025 -1.08750 D35 1.04627 0.00007 0.00134 -0.01038 -0.00904 1.03723 D36 -1.10849 0.00002 0.00536 -0.01345 -0.00810 -1.11659 D37 1.00051 -0.00023 -0.00072 -0.00857 -0.00929 0.99122 D38 3.12403 0.00013 0.00099 -0.00907 -0.00808 3.11595 D39 -1.13961 0.00069 0.03823 0.00823 0.04647 -1.09314 D40 1.01404 0.00067 0.03311 0.00979 0.04287 1.05691 D41 3.06828 0.00017 0.03285 0.00867 0.04151 3.10979 D42 3.04458 0.00065 0.03885 0.00633 0.04519 3.08978 D43 -1.08495 0.00063 0.03372 0.00789 0.04160 -1.04336 D44 0.96928 0.00012 0.03346 0.00677 0.04024 1.00952 D45 0.92512 0.00065 0.03863 0.00675 0.04539 0.97051 D46 3.07877 0.00063 0.03350 0.00830 0.04180 3.12056 D47 -1.15018 0.00012 0.03325 0.00718 0.04044 -1.10975 D48 -0.01079 -0.00015 -0.00841 0.01376 0.00535 -0.00544 D49 3.13570 -0.00004 -0.00809 0.01871 0.01062 -3.13687 D50 2.06639 0.00037 -0.00352 0.01103 0.00752 2.07391 D51 -1.07031 0.00048 -0.00320 0.01599 0.01279 -1.05752 D52 -2.11138 -0.00041 -0.00398 0.01072 0.00675 -2.10463 D53 1.03511 -0.00029 -0.00366 0.01568 0.01202 1.04713 D54 1.05013 -0.00049 -0.01036 -0.00094 -0.01129 1.03884 D55 -3.14146 -0.00051 -0.00992 -0.00079 -0.01070 3.13103 D56 -1.06205 -0.00032 -0.00818 -0.00006 -0.00823 -1.07028 D57 -1.11871 0.00020 -0.00044 -0.00497 -0.00541 -1.12412 D58 0.97288 0.00017 0.00000 -0.00481 -0.00482 0.96807 D59 3.05229 0.00036 0.00174 -0.00408 -0.00235 3.04994 D60 3.11937 -0.00002 -0.00512 -0.00259 -0.00771 3.11166 D61 -1.07223 -0.00004 -0.00468 -0.00244 -0.00711 -1.07934 D62 1.00718 0.00015 -0.00294 -0.00171 -0.00465 1.00254 D63 2.35616 -0.00048 0.00124 -0.00967 -0.00843 2.34773 D64 -0.83044 0.00002 0.01856 -0.01137 0.00720 -0.82325 D65 -1.74681 -0.00010 -0.00516 -0.00655 -0.01171 -1.75852 D66 1.34978 0.00040 0.01217 -0.00825 0.00391 1.35369 D67 0.30332 0.00010 0.00059 -0.00809 -0.00750 0.29582 D68 -2.88328 0.00060 0.01792 -0.00979 0.00813 -2.87516 D69 -0.01114 -0.00011 -0.00009 -0.00227 -0.00236 -0.01350 D70 -3.13666 -0.00009 -0.00070 -0.00097 -0.00166 -3.13832 D71 3.10802 0.00003 -0.00065 -0.00029 -0.00094 3.10708 D72 -0.01749 0.00005 -0.00126 0.00101 -0.00024 -0.01773 D73 2.86579 0.00009 -0.00694 0.00482 -0.00211 2.86368 D74 -0.27820 0.00008 -0.00709 0.00459 -0.00250 -0.28071 D75 -0.29274 0.00007 -0.00628 0.00344 -0.00284 -0.29559 D76 2.84645 0.00006 -0.00643 0.00320 -0.00323 2.84321 D77 3.13022 -0.00001 -0.00147 0.00028 -0.00119 3.12903 D78 -0.02420 -0.00006 -0.00278 -0.00061 -0.00340 -0.02760 D79 -0.00900 -0.00000 -0.00132 0.00051 -0.00081 -0.00981 D80 3.11976 -0.00006 -0.00263 -0.00038 -0.00301 3.11674 D81 -3.13266 0.00002 0.00139 0.00008 0.00147 -3.13119 D82 -0.00091 0.00006 0.00225 0.00025 0.00250 0.00158 D83 0.00659 0.00002 0.00124 -0.00015 0.00109 0.00767 D84 3.13833 0.00005 0.00210 0.00002 0.00212 3.14045 D85 0.00614 -0.00002 0.00026 -0.00060 -0.00034 0.00581 D86 3.13971 -0.00003 -0.00019 -0.00070 -0.00089 3.13883 D87 -3.12282 0.00004 0.00156 0.00029 0.00185 -3.12098 D88 0.01075 0.00002 0.00111 0.00018 0.00129 0.01204 D89 3.13825 0.00003 0.00114 -0.00002 0.00112 3.13937 D90 -0.00075 0.00003 0.00090 0.00034 0.00123 0.00049 D91 0.00470 0.00003 0.00158 0.00008 0.00165 0.00635 D92 -3.13430 0.00004 0.00134 0.00043 0.00176 -3.13254 D93 -3.14063 -0.00001 -0.00122 0.00037 -0.00085 -3.14148 D94 0.00542 -0.00005 -0.00163 -0.00022 -0.00185 0.00357 D95 -0.00163 -0.00002 -0.00098 0.00002 -0.00096 -0.00259 D96 -3.13877 -0.00005 -0.00139 -0.00057 -0.00196 -3.14073 D97 -0.00136 -0.00000 -0.00010 -0.00011 -0.00021 -0.00157 D98 -3.13312 -0.00004 -0.00095 -0.00027 -0.00122 -3.13434 D99 3.13579 0.00003 0.00030 0.00048 0.00078 3.13656 D100 0.00402 -0.00000 -0.00054 0.00031 -0.00023 0.00379 D101 -3.13423 0.00003 0.00000 0.00174 0.00174 -3.13250 D102 0.01330 -0.00003 -0.00243 0.00202 -0.00041 0.01289 D103 0.00279 -0.00008 -0.00030 -0.00289 -0.00319 -0.00041 D104 -3.13286 -0.00014 -0.00273 -0.00261 -0.00534 -3.13821 D105 -0.00343 -0.00012 -0.00275 0.00032 -0.00244 -0.00586 D106 3.13610 -0.00002 -0.00063 -0.00180 -0.00243 3.13366 D107 -3.14030 -0.00001 -0.00245 0.00510 0.00265 -3.13766 D108 -0.00078 0.00009 -0.00033 0.00298 0.00265 0.00187 D109 3.13853 0.00005 0.00058 0.00127 0.00186 3.14038 D110 -0.00325 0.00004 0.00101 0.00092 0.00193 -0.00132 D111 -0.00902 0.00010 0.00302 0.00099 0.00401 -0.00502 D112 3.13238 0.00009 0.00344 0.00064 0.00408 3.13646 D113 -3.14033 0.00000 -0.00061 0.00084 0.00023 -3.14010 D114 0.00209 -0.00002 -0.00044 -0.00053 -0.00097 0.00112 D115 0.00145 0.00001 -0.00103 0.00119 0.00016 0.00161 D116 -3.13932 -0.00001 -0.00086 -0.00018 -0.00104 -3.14036 D117 0.00064 -0.00001 0.00038 -0.00118 -0.00080 -0.00016 D118 -3.14096 0.00000 0.00101 -0.00173 -0.00073 3.14150 D119 3.14140 0.00001 0.00020 0.00020 0.00041 -3.14138 D120 -0.00020 0.00003 0.00083 -0.00035 0.00048 0.00028 D121 3.13862 0.00005 0.00237 -0.00302 -0.00066 3.13796 D122 -0.00095 -0.00004 0.00029 -0.00094 -0.00066 -0.00160 D123 -0.00297 0.00003 0.00176 -0.00248 -0.00073 -0.00370 D124 3.14065 -0.00006 -0.00033 -0.00040 -0.00073 3.13992 Item Value Threshold Converged? Maximum Force 0.002392 0.000450 NO RMS Force 0.000488 0.000300 NO Maximum Displacement 0.218912 0.001800 NO RMS Displacement 0.057989 0.001200 NO Predicted change in Energy=-1.723468D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.950414 8.014823 6.737712 2 9 0 -1.984023 10.828063 2.742519 3 9 0 2.414901 9.287676 -0.064912 4 8 0 1.113941 8.446521 4.481902 5 7 0 1.109857 11.285865 5.066472 6 7 0 2.117785 11.099252 5.961404 7 7 0 2.635506 12.772410 4.532999 8 7 0 -0.479199 7.371234 6.515526 9 7 0 3.737422 4.087249 11.978242 10 6 0 3.004899 12.009431 5.599284 11 6 0 1.440327 12.288301 4.228064 12 6 0 -0.096470 10.468388 5.106242 13 6 0 -0.039348 9.213939 4.176430 14 6 0 -1.342744 8.355632 4.398091 15 6 0 -1.404668 7.130504 3.462975 16 6 0 -1.455339 7.903988 5.835961 17 6 0 -2.165490 7.291044 8.091710 18 6 0 -0.852825 7.022403 7.802303 19 6 0 2.962333 4.584362 11.277461 20 6 0 0.130826 6.403110 8.707252 21 6 0 -0.095751 6.339070 10.092599 22 6 0 0.825832 5.742247 10.938350 23 6 0 2.007982 5.198069 10.410533 24 6 0 2.250465 5.261773 9.030035 25 6 0 1.319456 5.859413 8.193184 26 6 0 0.085827 9.644475 2.710648 27 6 0 1.202715 9.269039 1.956687 28 6 0 1.312022 9.671649 0.637070 29 6 0 0.355001 10.443485 0.001451 30 6 0 -0.762549 10.825813 0.738219 31 6 0 -0.871295 10.424503 2.058943 32 1 0 3.941484 12.130920 6.122267 33 1 0 0.793414 12.634480 3.437713 34 1 0 0.930438 7.969189 5.314417 35 1 0 -2.199461 8.995025 4.183214 36 1 0 -2.713973 7.093960 8.998762 37 1 0 -0.992172 6.770236 10.519882 38 1 0 0.639118 5.702476 12.003967 39 1 0 3.160528 4.842467 8.619777 40 1 0 1.507427 5.900266 7.128796 41 1 0 1.975303 8.662522 2.406425 42 1 0 0.476574 10.737171 -1.033004 43 1 0 -1.545628 11.429494 0.297854 44 1 0 -0.946941 11.097528 4.848654 45 1 0 -0.211356 10.145676 6.138908 46 1 0 -0.547528 6.474373 3.621396 47 1 0 -2.315426 6.561346 3.658093 48 1 0 -1.418143 7.442150 2.417487 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.980943 0.000000 3 F 8.756852 5.441047 0.000000 4 O 4.668407 4.277215 4.803494 0.000000 5 N 5.475269 3.896464 5.659240 2.898898 0.000000 6 N 5.983561 5.221072 6.299728 3.199001 1.360752 7 N 7.661455 5.322250 5.773459 4.585966 2.195908 8 N 2.563294 5.333829 7.439807 2.798208 4.466452 9 N 9.360350 12.785620 13.184501 9.059858 10.319726 10 C 7.260762 5.869078 6.311828 4.185521 2.097288 11 C 6.621145 4.008156 5.327587 3.863966 1.347967 12 C 4.102033 3.046211 5.868722 2.437794 1.457764 13 C 4.058615 2.905728 4.900791 1.418562 2.530953 14 C 2.859122 3.043858 5.908215 2.459794 3.879208 15 C 3.727634 3.811384 5.629253 3.018858 5.114789 16 C 1.749482 4.289418 7.191221 2.954491 4.313866 17 C 1.724318 6.415393 9.565407 5.012036 5.986532 18 C 2.553063 6.431490 8.814906 4.113557 5.432679 19 C 8.205971 11.674565 12.291064 8.031964 9.322993 20 C 3.996341 7.722100 9.512548 4.795376 6.168880 21 C 4.713016 8.817046 10.870726 6.114298 7.154456 22 C 6.088514 10.046514 11.669061 7.005843 8.080305 23 C 6.783023 10.316558 11.252796 6.819122 8.150269 24 C 6.315312 9.404643 9.947512 5.667436 7.300719 25 C 4.999598 8.081472 9.008282 4.528685 6.266310 26 C 5.300167 2.384570 3.640828 2.372646 3.048394 27 C 6.455985 3.633646 2.357245 2.657278 3.707691 28 C 7.624386 4.078495 1.362555 4.040161 4.718704 29 C 7.886786 3.623864 2.362940 4.963698 5.189783 30 C 6.977272 2.347173 3.620370 4.816368 4.738283 31 C 5.658637 1.366858 4.074583 3.704632 3.702990 32 H 8.051043 6.944909 6.978229 4.925504 3.137982 33 H 6.800549 3.385350 5.108688 4.328055 2.138166 34 H 4.133868 4.825132 5.734041 0.977037 3.330767 35 H 2.837285 2.341376 6.278898 3.371751 4.120641 36 H 2.452802 7.322358 10.642741 6.073251 6.903380 37 H 4.437174 8.828199 11.401031 6.610813 7.385737 38 H 6.779759 10.905362 12.714752 8.021017 8.917661 39 H 7.137901 9.840524 9.784665 5.856598 7.638626 40 H 4.949409 7.464102 8.002967 3.693819 5.780651 41 H 6.591074 4.525350 2.586807 2.257477 3.834941 42 H 8.918489 4.507480 2.606789 6.005622 6.156762 43 H 7.423286 2.555444 4.517165 5.785991 5.460032 44 H 4.133462 2.363039 6.222595 3.377806 2.076857 45 H 3.521583 3.891460 6.791228 2.718310 2.048354 46 H 4.225905 4.668035 5.502684 2.718514 5.290145 47 H 3.464082 4.376411 6.608301 3.999139 6.003098 48 H 4.619540 3.448227 4.925495 3.417896 5.308677 6 7 8 9 10 6 N 0.000000 7 N 2.260051 0.000000 8 N 4.577062 6.542515 0.000000 9 N 9.380498 11.492514 7.642364 0.000000 10 C 1.321562 1.362187 5.872930 10.197483 0.000000 11 C 2.208451 1.325065 5.752792 11.515171 2.099023 12 C 2.456057 3.619505 3.424168 10.131241 3.498055 13 C 3.375464 4.465949 3.010050 10.070512 4.371124 14 C 4.684727 5.945805 2.489635 10.074020 5.804749 15 C 5.865218 7.021329 3.198830 10.402512 6.914624 16 C 4.795067 6.491090 1.303259 8.902801 6.066663 17 C 6.114499 8.109214 2.309624 7.759756 7.430227 18 C 5.369742 7.477926 1.384585 6.864690 6.678755 19 C 8.450889 10.613139 6.502832 1.157143 9.347468 20 C 5.791497 8.016594 2.472460 5.391672 7.024997 21 C 6.680258 8.930665 3.742706 4.829033 7.871271 22 C 7.425405 9.681252 4.890612 3.506815 8.516546 23 C 7.391263 9.607801 5.106838 2.585072 8.398608 24 C 6.596231 8.762491 4.268917 3.504636 7.607240 25 C 5.751007 7.932116 2.887092 4.828436 6.884167 26 C 4.100323 4.427844 4.468107 11.406367 4.739010 27 C 4.497198 4.578633 5.216657 11.563185 4.901645 28 C 5.570981 5.152144 6.561755 12.872073 5.740612 29 C 6.249678 5.582072 7.250365 13.974478 6.388261 30 C 5.970992 5.453106 6.737334 13.856265 6.262952 31 C 4.961762 4.891959 5.416393 12.640947 5.483693 32 H 2.101450 2.154730 6.507819 9.951619 1.079566 33 H 3.237267 2.147551 6.228502 12.436357 3.154955 34 H 3.409645 5.156433 1.946096 8.207020 4.550614 35 H 5.121362 6.145559 3.321999 10.958801 6.178775 36 H 6.972360 8.989147 3.352246 7.716095 8.271868 37 H 7.013696 9.221112 4.081569 5.629769 8.224233 38 H 8.235546 10.477829 5.844516 3.494153 9.294867 39 H 6.877618 8.936521 4.906134 3.490336 7.779008 40 H 5.363282 7.432166 2.546867 5.637112 6.473308 41 H 4.312288 4.674331 4.957491 10.754434 4.738799 42 H 7.193498 6.307422 8.320056 14.971543 7.210986 43 H 6.753181 6.100964 7.501079 14.773308 7.010619 44 H 3.260485 3.967215 4.108833 11.041661 4.124567 45 H 2.523036 4.193244 2.812670 9.294902 3.756204 46 H 5.828296 7.115335 3.030680 9.689997 6.867943 47 H 6.749163 7.990902 3.491787 10.582203 7.858481 48 H 6.199720 7.022758 4.204826 11.368519 7.109654 11 12 13 14 15 11 C 0.000000 12 C 2.538705 0.000000 13 C 3.412302 1.562516 0.000000 14 C 4.820818 2.553119 1.576283 0.000000 15 C 5.939885 3.943752 2.591104 1.542470 0.000000 16 C 5.494763 2.992518 2.544612 1.511335 2.496380 17 C 7.273393 4.825907 4.852569 3.931040 4.693593 18 C 6.764866 4.440229 4.314109 3.688656 4.375613 19 C 10.552781 9.058807 8.992648 8.948849 9.306972 20 C 7.510885 5.435570 5.334610 4.955060 5.512647 21 C 8.493860 6.474182 6.577927 6.168383 6.803790 22 C 9.394486 7.563104 7.650147 7.369362 7.923612 23 C 9.424253 7.767914 7.693037 7.572782 7.978035 24 C 8.549114 6.929148 6.664859 6.628576 6.916958 25 C 7.554296 5.725095 5.406802 5.265088 5.604587 26 C 3.335722 2.539869 1.532823 2.559179 3.017883 27 C 3.785704 3.611927 2.544212 3.643368 3.693329 28 C 4.445061 4.753119 3.816119 4.788002 4.671569 29 C 4.737672 5.124777 4.370096 5.154795 5.104354 30 C 4.378419 4.432948 3.865546 4.453435 4.635938 31 C 3.677285 3.144568 2.577081 3.158180 3.620252 32 H 3.141426 4.483458 5.304911 6.719275 7.788282 33 H 1.078420 2.875384 3.597123 4.877913 5.926715 34 H 4.482731 2.709958 1.945482 2.481199 3.095795 35 H 4.908741 2.728617 2.171189 1.090395 2.151019 36 H 8.185289 5.778391 5.907861 4.963694 5.688634 37 H 8.715106 6.617107 6.864324 6.333459 7.078127 38 H 10.221531 8.416271 8.605872 8.295563 8.897464 39 H 8.814005 7.389449 7.006591 7.102424 7.257323 40 H 7.016106 5.246995 4.699937 4.648554 4.840664 41 H 4.092780 3.852585 2.737845 3.882055 3.858443 42 H 5.568991 6.171787 5.452028 6.203099 6.063081 43 H 5.009993 5.113157 4.713906 5.128521 5.340335 44 H 2.739001 1.088792 2.196251 2.806717 4.226926 45 H 3.312133 1.087999 2.179230 2.741304 4.204269 46 H 6.174251 4.284901 2.841044 2.185122 1.091005 47 H 6.872305 4.720793 3.533477 2.170984 1.091556 48 H 5.910518 4.258443 2.852050 2.182412 1.091031 16 17 18 19 20 16 C 0.000000 17 C 2.443034 0.000000 18 C 2.237569 1.370771 0.000000 19 C 7.755363 6.615868 5.707556 0.000000 20 C 3.607334 2.537791 1.473101 4.234531 0.000000 21 C 4.734598 3.032100 2.507102 3.719513 1.405214 22 C 5.992598 4.410231 3.780408 2.453636 2.428492 23 C 6.343760 5.212998 4.279635 1.427931 2.806600 24 C 5.560251 4.949652 3.773268 2.452868 2.428931 25 C 4.175676 3.768914 2.494822 3.719887 1.404533 26 C 3.895134 6.289904 5.803558 10.357090 6.816724 27 C 4.896671 7.272948 6.591195 10.579191 7.411654 28 C 6.149096 8.563412 7.940128 11.908901 8.786717 29 C 6.615731 9.041186 8.603252 12.972120 9.600305 30 C 5.916417 8.278687 8.023425 12.802580 9.157723 31 C 4.578206 6.920099 6.675388 11.566547 7.834274 32 H 6.861095 8.037303 7.204503 9.191589 7.349222 33 H 5.760732 7.679004 7.297613 11.444223 8.187614 34 H 2.442988 4.214024 3.204061 7.151471 3.821427 35 H 2.115575 4.263924 4.336182 9.819695 5.710970 36 H 3.499087 1.078156 2.213709 6.611430 2.941961 37 H 4.841387 2.746622 2.732808 4.581493 2.163685 38 H 6.875878 5.069036 4.649955 2.678678 3.408457 39 H 6.199094 5.885648 4.639762 2.677533 3.409158 40 H 3.803197 4.043735 2.698814 4.589093 2.153928 41 H 4.909827 7.165862 6.309025 9.813302 6.943159 42 H 7.677363 10.105280 9.676231 13.985121 10.666593 43 H 6.565667 8.846196 8.730360 13.701435 9.939467 44 H 3.381115 5.146998 5.033839 9.951548 6.171540 45 H 2.581557 3.972530 3.596276 8.210069 4.551953 46 H 2.787870 4.823739 4.227710 8.631720 5.131391 47 H 2.699176 4.495765 4.418853 9.477235 5.612771 48 H 3.449731 5.725221 5.430655 10.288568 6.560491 21 22 23 24 25 21 C 0.000000 22 C 1.385932 0.000000 23 C 2.414261 1.404350 0.000000 24 C 2.791835 2.429424 1.403078 0.000000 25 C 2.416746 2.791654 2.414142 1.387181 0.000000 26 C 8.090234 9.136196 9.096892 7.989267 6.775451 27 C 8.744359 9.656634 9.417471 8.196842 7.108662 28 C 10.123979 11.035985 10.771158 9.527305 8.463336 29 C 10.903242 11.913819 11.772669 10.581033 9.436545 30 C 10.396149 11.506879 11.528269 10.430292 9.196541 31 C 9.046096 10.180748 10.264253 9.219289 7.954140 32 H 8.099897 8.585866 8.378072 7.648519 7.106021 33 H 9.203820 10.186436 10.266236 9.367703 8.294140 34 H 5.151832 6.049697 5.900051 4.783136 3.590235 35 H 6.811794 8.084852 8.420152 7.565097 6.188272 36 H 2.936227 4.256683 5.280564 5.291836 4.294370 37 H 1.082610 2.130027 3.388892 3.874248 3.403931 38 H 2.144437 1.082581 2.160381 3.411001 3.874217 39 H 3.874582 3.411187 2.159079 1.082749 2.146092 40 H 3.398068 3.873274 3.393145 2.138806 1.081631 41 H 8.292465 9.090822 8.721768 7.450706 6.463291 42 H 11.977057 12.976308 12.805522 11.592732 10.470221 43 H 11.133355 12.295884 12.398592 11.344694 10.078231 44 H 7.132068 8.300973 8.629581 7.858968 6.615155 45 H 5.489562 6.595498 6.902974 6.186411 4.993544 46 H 6.488366 7.480638 7.365593 6.209070 4.976450 47 H 6.810231 7.971234 8.133009 7.168962 5.854241 48 H 7.865930 8.973862 8.981258 7.870102 6.584692 26 27 28 29 30 26 C 0.000000 27 C 1.398874 0.000000 28 C 2.409153 1.383991 0.000000 29 C 2.837362 2.433288 1.384064 0.000000 30 C 2.450668 2.787557 2.376167 1.392093 0.000000 31 C 1.396153 2.376357 2.712082 2.395295 1.384625 32 H 5.717311 5.748328 6.561209 7.292098 7.267682 33 H 3.157441 3.699616 4.109856 4.098849 3.602716 34 H 3.209294 3.610831 4.992149 5.889048 5.654033 35 H 2.795135 4.075207 5.036216 5.109839 4.157462 36 H 7.340599 8.346391 9.631771 10.079163 9.272073 37 H 8.390916 9.186395 10.554500 11.222523 10.591570 38 H 10.109959 10.676416 12.058751 12.908071 12.455132 39 H 8.211631 8.235554 9.511129 10.654480 10.644713 40 H 5.963227 6.179983 7.510261 8.530415 8.381722 41 H 2.151024 1.080287 2.142171 3.403103 3.867632 42 H 3.919387 3.408951 2.149990 1.082187 2.163450 43 H 3.416067 3.869455 3.372129 2.161588 1.082389 44 H 2.783711 4.040776 4.987333 5.061443 4.123531 45 H 3.477426 4.501007 5.728491 6.170724 5.471183 46 H 3.358593 3.693882 4.752547 5.447239 5.224363 47 H 4.021114 4.754336 5.653225 5.964329 5.396552 48 H 2.682928 3.227810 3.948969 4.241378 3.833917 31 32 33 34 35 31 C 0.000000 32 H 6.525741 0.000000 33 H 3.091320 4.167822 0.000000 34 H 4.457905 5.199906 5.030480 0.000000 35 H 2.884434 7.162749 4.770608 3.482561 0.000000 36 H 7.915116 8.828381 8.597930 5.255678 5.202718 37 H 9.217145 8.509813 9.366685 5.677216 6.823532 38 H 11.112263 9.317989 11.020762 7.069153 8.947770 39 H 9.511007 7.743966 9.652589 5.067060 8.102859 40 H 7.199336 6.764524 7.712557 2.811642 5.656414 41 H 3.365775 5.450058 4.270464 3.166840 4.549307 42 H 3.387425 8.071309 4.866978 6.939558 6.115976 43 H 2.136859 8.032695 4.096563 6.578033 4.631431 44 H 2.870744 5.156228 2.716949 3.678041 2.536165 45 H 4.142388 4.602993 3.807908 2.592407 3.016837 46 H 4.260236 7.642128 6.307042 2.699108 3.065650 47 H 4.423435 8.731623 6.826157 3.906542 2.492388 48 H 3.053200 8.027176 5.735166 3.766405 2.477836 36 37 38 39 40 36 H 0.000000 37 H 2.320173 0.000000 38 H 4.712824 2.450251 0.000000 39 H 6.302588 4.956976 4.306956 0.000000 40 H 4.768847 4.301664 4.955843 2.464692 0.000000 41 H 8.240668 8.843915 10.132131 7.389406 5.490879 42 H 11.139520 12.302965 13.976308 11.624428 9.543232 43 H 9.791204 11.247437 13.213816 11.609963 9.303509 44 H 6.031115 7.133745 9.100586 8.379645 6.183405 45 H 4.873893 5.585356 7.407040 6.756356 4.685894 46 H 5.830389 6.919129 8.501262 6.434020 4.105398 47 H 5.381939 6.991337 8.894977 7.586761 5.205480 48 H 6.716665 8.141358 9.957880 8.135784 5.756109 41 42 43 44 45 41 H 0.000000 42 H 4.287194 0.000000 43 H 4.949663 2.517895 0.000000 44 H 4.520315 6.062191 4.602001 0.000000 45 H 4.573036 7.229069 6.127511 1.764047 0.000000 46 H 3.553706 6.394034 6.049410 4.799922 4.464230 47 H 4.938823 6.873076 5.965120 4.885400 4.840350 48 H 3.606232 5.133518 4.517523 4.415245 4.755456 46 47 48 46 H 0.000000 47 H 1.770417 0.000000 48 H 1.773121 1.766362 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): 0.2257455 0.0707072 0.0648213 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 3100.5145559156 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ 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-111028.chk" B after Tr= -0.002981 0.002563 0.001309 Rot= 1.000000 0.000114 -0.000056 -0.000093 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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2263. Iteration 1 A*A^-1 deviation from orthogonality is 2.97D-15 for 3152 2930. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2263. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2801 373. Error on total polarization charges = 0.02257 SCF Done: E(RB3LYP) = -1795.82745404 A.U. after 13 cycles NFock= 13 Conv=0.27D-08 -V/T= 2.0034 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000026038 0.000037120 -0.000142935 2 9 -0.000219285 -0.000152052 0.000121248 3 9 -0.000372070 0.000136664 0.000168148 4 8 -0.000762034 -0.000403959 0.000746976 5 7 -0.000402327 -0.000697299 0.000161286 6 7 -0.000030395 0.000066173 -0.000171987 7 7 -0.000317259 -0.000319614 0.000129528 8 7 0.000109775 -0.000044026 -0.000322725 9 7 -0.000425380 0.000199723 -0.000261873 10 6 0.000192484 0.000219313 -0.000106892 11 6 0.000218555 0.000409159 0.000172279 12 6 0.000409904 0.000080291 0.000044784 13 6 -0.000081455 0.000075754 0.000181253 14 6 0.000486079 0.000159045 0.000037099 15 6 0.000011077 0.000002938 0.000085310 16 6 -0.000012529 -0.000064451 0.000082620 17 6 -0.000038199 0.000133373 0.000118127 18 6 0.000171567 -0.000083293 -0.000218701 19 6 0.000678546 -0.000310475 0.000395472 20 6 0.000129614 -0.000039821 0.000006473 21 6 0.000138754 -0.000132376 -0.000247163 22 6 0.000069760 0.000015146 -0.000381239 23 6 -0.000073922 -0.000006426 0.000054739 24 6 -0.000348754 0.000121822 0.000228212 25 6 -0.000186015 0.000118938 0.000087689 26 6 0.000022870 -0.000122989 -0.000147960 27 6 0.000039790 -0.000149029 -0.000060255 28 6 0.000249930 -0.000077710 -0.000220163 29 6 0.000167804 -0.000038081 -0.000088009 30 6 -0.000031247 -0.000036846 0.000074366 31 6 -0.000002320 0.000060296 -0.000058180 32 1 0.000029501 0.000003414 0.000012338 33 1 0.000077411 0.000047664 -0.000145714 34 1 0.000192285 0.000376266 -0.000332798 35 1 -0.000122337 0.000302937 -0.000201813 36 1 0.000009154 0.000034259 -0.000007262 37 1 -0.000046164 0.000058687 -0.000006747 38 1 0.000108671 -0.000052410 0.000038434 39 1 0.000038315 -0.000012465 0.000088870 40 1 -0.000058957 0.000054528 -0.000022991 41 1 -0.000019537 0.000094121 0.000048866 42 1 0.000049007 -0.000033136 0.000034050 43 1 -0.000064507 0.000008734 0.000041797 44 1 -0.000025980 0.000034717 -0.000186427 45 1 0.000018165 -0.000051805 0.000173976 46 1 0.000021214 0.000044910 -0.000009248 47 1 -0.000037521 -0.000084956 0.000010498 48 1 0.000063999 0.000017225 -0.000003357 ------------------------------------------------------------------- Cartesian Forces: Max 0.000762034 RMS 0.000203716 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000882400 RMS 0.000163393 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= -1.67D-04 DEPred=-1.72D-04 R= 9.69D-01 TightC=F SS= 1.41D+00 RLast= 1.47D-01 DXNew= 4.2426D-01 4.4038D-01 Trust test= 9.69D-01 RLast= 1.47D-01 DXMaxT set to 4.24D-01 ITU= 1 0 -1 1 0 Eigenvalues --- 0.00230 0.00246 0.00552 0.00650 0.00748 Eigenvalues --- 0.00965 0.01100 0.01212 0.01457 0.01571 Eigenvalues --- 0.01618 0.01672 0.01761 0.01830 0.01903 Eigenvalues --- 0.02012 0.02055 0.02071 0.02117 0.02123 Eigenvalues --- 0.02145 0.02157 0.02158 0.02160 0.02187 Eigenvalues --- 0.02192 0.02195 0.02199 0.02228 0.02236 Eigenvalues --- 0.02252 0.02268 0.02285 0.02322 0.02436 Eigenvalues --- 0.02476 0.02519 0.02677 0.03994 0.04377 Eigenvalues --- 0.04900 0.05329 0.05390 0.05427 0.05594 Eigenvalues --- 0.05931 0.06562 0.07407 0.09694 0.12801 Eigenvalues --- 0.15557 0.15765 0.15998 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16003 0.16172 0.16760 Eigenvalues --- 0.17495 0.18796 0.20616 0.21815 0.21979 Eigenvalues --- 0.22326 0.22713 0.22982 0.23473 0.23625 Eigenvalues --- 0.23752 0.24066 0.24481 0.24686 0.24974 Eigenvalues --- 0.24998 0.24999 0.25000 0.25000 0.25215 Eigenvalues --- 0.25491 0.26586 0.27292 0.28318 0.29044 Eigenvalues --- 0.29351 0.30798 0.32073 0.34408 0.34593 Eigenvalues --- 0.34672 0.34747 0.34823 0.34999 0.35180 Eigenvalues --- 0.35534 0.35583 0.35645 0.35672 0.35679 Eigenvalues --- 0.35724 0.35777 0.35977 0.36122 0.36228 Eigenvalues --- 0.36561 0.37214 0.40806 0.41448 0.42077 Eigenvalues --- 0.42174 0.42721 0.43276 0.44987 0.45170 Eigenvalues --- 0.46195 0.46370 0.46428 0.46740 0.46962 Eigenvalues --- 0.47847 0.47926 0.48204 0.48865 0.50080 Eigenvalues --- 0.50945 0.51482 0.53153 0.53808 0.58633 Eigenvalues --- 0.62073 0.64251 1.30198 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 1 RFO step: Lambda=-7.47522148D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.46501 0.35415 0.11636 -0.15281 0.21729 Iteration 1 RMS(Cart)= 0.02180131 RMS(Int)= 0.00008523 Iteration 2 RMS(Cart)= 0.00016143 RMS(Int)= 0.00000247 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000247 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30604 -0.00013 0.00027 -0.00095 -0.00068 3.30537 R2 3.25849 0.00012 0.00018 0.00035 0.00053 3.25902 R3 2.58299 0.00019 0.00012 0.00025 0.00038 2.58336 R4 2.57486 -0.00043 -0.00061 -0.00009 -0.00071 2.57415 R5 2.68069 -0.00036 -0.00050 -0.00009 -0.00059 2.68010 R6 1.84633 -0.00050 -0.00002 -0.00062 -0.00064 1.84569 R7 2.57145 0.00001 -0.00019 -0.00026 -0.00045 2.57100 R8 2.54729 0.00027 0.00044 0.00032 0.00075 2.54804 R9 2.75478 -0.00035 -0.00010 -0.00117 -0.00127 2.75351 R10 2.49739 0.00009 -0.00006 0.00019 0.00013 2.49752 R11 2.57416 -0.00022 0.00002 -0.00046 -0.00044 2.57372 R12 2.50401 -0.00027 -0.00045 -0.00055 -0.00100 2.50301 R13 2.46280 -0.00019 -0.00001 -0.00021 -0.00022 2.46259 R14 2.61649 -0.00021 0.00011 -0.00064 -0.00053 2.61596 R15 2.18668 -0.00053 -0.00003 -0.00043 -0.00046 2.18622 R16 2.04008 0.00003 -0.00008 0.00001 -0.00006 2.04002 R17 2.03792 0.00008 -0.00007 0.00034 0.00026 2.03818 R18 2.95273 -0.00012 0.00052 -0.00147 -0.00095 2.95178 R19 2.05752 0.00008 -0.00002 0.00058 0.00057 2.05809 R20 2.05602 0.00018 -0.00022 0.00094 0.00073 2.05675 R21 2.97874 -0.00088 0.00119 -0.00388 -0.00269 2.97606 R22 2.89662 -0.00002 -0.00038 0.00002 -0.00036 2.89625 R23 2.91485 -0.00003 -0.00009 0.00021 0.00013 2.91497 R24 2.85601 -0.00051 0.00074 -0.00228 -0.00154 2.85447 R25 2.06055 0.00031 0.00004 0.00077 0.00081 2.06136 R26 2.06170 -0.00001 -0.00007 0.00005 -0.00002 2.06168 R27 2.06274 0.00008 0.00000 0.00033 0.00033 2.06307 R28 2.06175 0.00001 0.00009 -0.00021 -0.00013 2.06162 R29 2.59038 0.00020 -0.00018 0.00058 0.00040 2.59078 R30 2.03742 -0.00002 -0.00002 -0.00009 -0.00010 2.03731 R31 2.78376 -0.00001 0.00009 -0.00006 0.00004 2.78379 R32 2.69840 0.00030 0.00001 0.00092 0.00093 2.69933 R33 2.65547 -0.00025 -0.00002 -0.00070 -0.00072 2.65475 R34 2.65418 -0.00034 0.00004 -0.00107 -0.00103 2.65316 R35 2.61903 0.00005 -0.00002 0.00026 0.00024 2.61928 R36 2.04584 0.00006 0.00003 0.00016 0.00018 2.04602 R37 2.65384 -0.00026 0.00001 -0.00084 -0.00084 2.65300 R38 2.04578 0.00002 0.00001 0.00002 0.00003 2.04581 R39 2.65143 -0.00022 -0.00003 -0.00060 -0.00062 2.65081 R40 2.62139 0.00010 -0.00003 0.00042 0.00039 2.62178 R41 2.04610 0.00000 0.00001 -0.00007 -0.00005 2.04605 R42 2.04399 0.00001 -0.00002 0.00008 0.00007 2.04405 R43 2.64349 0.00000 -0.00009 -0.00000 -0.00009 2.64340 R44 2.63835 -0.00003 -0.00005 -0.00001 -0.00006 2.63829 R45 2.61536 0.00004 0.00007 -0.00008 -0.00002 2.61535 R46 2.04145 -0.00005 0.00007 -0.00012 -0.00005 2.04139 R47 2.61550 -0.00007 0.00017 -0.00040 -0.00023 2.61527 R48 2.63067 0.00017 -0.00005 0.00058 0.00053 2.63120 R49 2.04504 -0.00004 0.00002 -0.00016 -0.00013 2.04490 R50 2.61656 -0.00006 0.00002 -0.00014 -0.00012 2.61644 R51 2.04542 0.00003 0.00000 0.00011 0.00011 2.04553 A1 1.55993 -0.00021 0.00029 -0.00110 -0.00081 1.55912 A2 1.87035 0.00006 -0.00069 0.00326 0.00257 1.87292 A3 1.90652 -0.00021 0.00006 0.00031 0.00037 1.90689 A4 2.11543 0.00009 -0.00086 0.00067 -0.00019 2.11525 A5 2.26123 0.00012 0.00080 -0.00099 -0.00019 2.26104 A6 1.79523 0.00013 -0.00045 -0.00081 -0.00126 1.79397 A7 1.79271 0.00021 -0.00042 -0.00035 -0.00076 1.79195 A8 1.96652 -0.00012 0.00057 -0.00078 -0.00021 1.96630 A9 2.00228 -0.00014 0.00062 0.00081 0.00143 2.00370 A10 2.12601 0.00007 -0.00031 -0.00045 -0.00075 2.12525 A11 2.15488 0.00007 -0.00032 -0.00035 -0.00067 2.15421 A12 1.92804 0.00000 0.00018 0.00003 0.00022 1.92826 A13 2.15016 0.00012 0.00000 0.00094 0.00095 2.15110 A14 2.20489 -0.00013 -0.00021 -0.00094 -0.00114 2.20375 A15 1.98638 0.00017 0.00031 0.00057 0.00088 1.98726 A16 1.89220 -0.00001 0.00091 -0.00123 -0.00033 1.89187 A17 1.85418 -0.00009 -0.00111 0.00035 -0.00076 1.85342 A18 1.93016 -0.00009 0.00024 -0.00073 -0.00049 1.92967 A19 1.90767 -0.00005 -0.00042 -0.00005 -0.00047 1.90721 A20 1.88963 0.00008 0.00001 0.00119 0.00120 1.89083 A21 1.91336 -0.00024 0.00014 -0.00094 -0.00081 1.91255 A22 1.92559 -0.00011 0.00187 -0.00294 -0.00106 1.92453 A23 1.86657 0.00033 -0.00118 0.00272 0.00153 1.86810 A24 1.89996 0.00018 0.00124 -0.00209 -0.00085 1.89911 A25 1.92467 0.00024 0.00007 0.00160 0.00167 1.92634 A26 1.93365 -0.00040 -0.00216 0.00170 -0.00046 1.93319 A27 1.96106 0.00022 -0.00060 0.00106 0.00045 1.96151 A28 1.93704 -0.00043 0.00323 -0.00698 -0.00375 1.93329 A29 1.87829 -0.00002 -0.00108 0.00121 0.00013 1.87842 A30 1.91392 -0.00001 0.00025 -0.00170 -0.00146 1.91246 A31 1.89097 -0.00005 -0.00119 0.00323 0.00204 1.89301 A32 1.87988 0.00031 -0.00076 0.00364 0.00289 1.88277 A33 1.93703 -0.00006 -0.00008 -0.00063 -0.00070 1.93632 A34 1.91694 0.00009 0.00020 0.00072 0.00092 1.91786 A35 1.93324 -0.00003 -0.00028 0.00031 0.00003 1.93327 A36 1.89228 -0.00001 0.00016 -0.00022 -0.00007 1.89221 A37 1.89720 -0.00000 -0.00005 -0.00054 -0.00058 1.89662 A38 1.88591 0.00001 0.00005 0.00036 0.00041 1.88632 A39 1.97927 0.00032 -0.00062 0.00162 0.00100 1.98027 A40 2.13544 0.00046 -0.00075 0.00223 0.00148 2.13692 A41 2.16814 -0.00078 0.00120 -0.00355 -0.00235 2.16579 A42 1.93092 0.00003 -0.00009 0.00057 0.00049 1.93141 A43 2.10107 -0.00002 0.00024 -0.00053 -0.00029 2.10078 A44 2.25101 -0.00001 -0.00019 0.00000 -0.00019 2.25082 A45 1.98804 -0.00002 -0.00016 -0.00029 -0.00045 1.98760 A46 2.09053 -0.00004 0.00022 -0.00032 -0.00010 2.09043 A47 2.20449 0.00006 -0.00006 0.00062 0.00056 2.20505 A48 2.11428 0.00008 -0.00007 0.00062 0.00055 2.11483 A49 2.09785 0.00004 0.00008 0.00010 0.00018 2.09803 A50 2.07105 -0.00012 -0.00001 -0.00072 -0.00073 2.07032 A51 2.11066 0.00007 -0.00001 0.00041 0.00040 2.11106 A52 2.09955 -0.00007 -0.00005 -0.00052 -0.00057 2.09898 A53 2.07288 0.00000 0.00006 0.00010 0.00015 2.07303 A54 2.09123 0.00014 0.00002 0.00074 0.00077 2.09200 A55 2.09649 0.00005 0.00006 0.00058 0.00064 2.09713 A56 2.09544 -0.00020 -0.00008 -0.00132 -0.00141 2.09403 A57 2.09550 0.00014 0.00001 0.00065 0.00067 2.09616 A58 2.09597 0.00015 0.00001 0.00090 0.00091 2.09687 A59 2.09172 -0.00029 -0.00002 -0.00155 -0.00157 2.09015 A60 2.09109 0.00020 0.00002 0.00112 0.00114 2.09223 A61 2.09495 -0.00020 -0.00006 -0.00132 -0.00138 2.09358 A62 2.09714 -0.00000 0.00004 0.00020 0.00024 2.09737 A63 2.11059 -0.00000 -0.00000 -0.00001 -0.00001 2.11058 A64 2.08590 -0.00008 0.00000 -0.00070 -0.00070 2.08520 A65 2.08667 0.00008 -0.00000 0.00071 0.00071 2.08738 A66 2.10044 0.00029 -0.00017 0.00046 0.00029 2.10073 A67 2.14995 -0.00040 -0.00000 -0.00090 -0.00090 2.14905 A68 2.03276 0.00012 0.00018 0.00042 0.00061 2.03337 A69 2.09312 -0.00009 0.00003 -0.00046 -0.00042 2.09269 A70 2.09128 -0.00001 -0.00015 0.00002 -0.00013 2.09116 A71 2.09878 0.00010 0.00012 0.00044 0.00056 2.09934 A72 2.06369 0.00006 0.00020 -0.00000 0.00019 2.06389 A73 2.07171 -0.00009 0.00008 -0.00047 -0.00039 2.07133 A74 2.14778 0.00003 -0.00028 0.00047 0.00020 2.14797 A75 2.05465 0.00001 0.00023 -0.00025 -0.00001 2.05464 A76 2.10906 -0.00006 -0.00029 -0.00011 -0.00039 2.10867 A77 2.11948 0.00006 0.00005 0.00035 0.00041 2.11988 A78 2.08091 -0.00002 -0.00007 0.00006 -0.00000 2.08090 A79 2.11606 0.00008 0.00012 0.00038 0.00050 2.11656 A80 2.08621 -0.00006 -0.00005 -0.00044 -0.00050 2.08572 A81 2.08242 -0.00011 0.00008 -0.00024 -0.00016 2.08227 A82 2.04361 0.00015 0.00002 0.00050 0.00052 2.04413 A83 2.15715 -0.00004 -0.00011 -0.00026 -0.00036 2.15679 A84 3.14361 -0.00018 -0.00279 -0.00207 -0.00486 3.13875 A85 3.14076 0.00009 0.00383 -0.00375 0.00008 3.14084 D1 -0.00118 0.00005 0.00375 -0.00598 -0.00223 -0.00341 D2 3.11394 0.00007 -0.00243 0.00597 0.00355 3.11749 D3 0.00821 -0.00006 -0.00270 0.00358 0.00088 0.00910 D4 -3.11445 -0.00003 -0.00093 0.00128 0.00035 -3.11410 D5 1.32291 -0.00023 -0.00704 0.00375 -0.00329 1.31962 D6 -0.76929 -0.00022 -0.00983 0.00876 -0.00107 -0.77037 D7 -2.87363 0.00012 -0.00758 0.00674 -0.00084 -2.87447 D8 -0.00310 -0.00001 -0.00053 0.00066 0.00013 -0.00297 D9 3.14012 0.00003 -0.00078 0.00308 0.00229 -3.14077 D10 0.00281 0.00001 -0.00024 0.00068 0.00045 0.00325 D11 -3.12447 -0.00004 0.00036 -0.00198 -0.00161 -3.12608 D12 -3.14060 -0.00003 0.00006 -0.00200 -0.00195 3.14063 D13 0.01531 -0.00008 0.00066 -0.00466 -0.00401 0.01130 D14 -1.62835 0.00003 -0.00109 0.00561 0.00452 -1.62383 D15 2.49919 0.00005 -0.00230 0.00708 0.00479 2.50398 D16 0.47161 0.00001 -0.00217 0.00612 0.00395 0.47556 D17 1.51524 0.00008 -0.00140 0.00857 0.00717 1.52241 D18 -0.64040 0.00009 -0.00261 0.01005 0.00744 -0.63296 D19 -2.66798 0.00005 -0.00249 0.00908 0.00659 -2.66139 D20 0.00250 0.00000 0.00115 -0.00181 -0.00067 0.00183 D21 3.13690 0.00001 -0.00010 0.00062 0.00052 3.13742 D22 -0.00089 0.00001 -0.00129 0.00221 0.00093 0.00003 D23 -3.13516 0.00000 -0.00001 -0.00027 -0.00028 -3.13544 D24 -0.00119 -0.00001 0.00087 -0.00165 -0.00079 -0.00198 D25 3.12553 0.00004 0.00024 0.00113 0.00137 3.12690 D26 -0.00621 -0.00003 -0.00374 0.00667 0.00294 -0.00327 D27 -3.12076 -0.00006 0.00260 -0.00564 -0.00302 -3.12378 D28 0.01290 -0.00002 0.00162 -0.00389 -0.00227 0.01063 D29 3.13892 0.00001 0.00152 -0.00303 -0.00152 3.13740 D30 0.95301 0.00013 -0.01072 0.00165 -0.00906 0.94394 D31 3.06081 -0.00004 -0.00756 -0.00381 -0.01137 3.04944 D32 -1.09764 -0.00027 -0.00939 -0.00205 -0.01144 -1.10908 D33 3.08788 0.00017 -0.00913 -0.00011 -0.00923 3.07865 D34 -1.08750 -0.00001 -0.00597 -0.00557 -0.01154 -1.09904 D35 1.03723 -0.00023 -0.00780 -0.00381 -0.01161 1.02562 D36 -1.11659 0.00018 -0.00923 0.00088 -0.00835 -1.12494 D37 0.99122 0.00000 -0.00607 -0.00459 -0.01066 0.98056 D38 3.11595 -0.00022 -0.00790 -0.00282 -0.01073 3.10523 D39 -1.09314 -0.00013 -0.00796 0.00053 -0.00743 -1.10057 D40 1.05691 -0.00031 -0.00568 -0.00610 -0.01178 1.04513 D41 3.10979 -0.00019 -0.00543 -0.00488 -0.01031 3.09949 D42 3.08978 0.00012 -0.01005 0.00480 -0.00526 3.08452 D43 -1.04336 -0.00005 -0.00778 -0.00183 -0.00961 -1.05297 D44 1.00952 0.00007 -0.00753 -0.00061 -0.00814 1.00138 D45 0.97051 -0.00004 -0.00958 0.00310 -0.00649 0.96402 D46 3.12056 -0.00022 -0.00731 -0.00353 -0.01083 3.10973 D47 -1.10975 -0.00010 -0.00705 -0.00231 -0.00936 -1.11911 D48 -0.00544 -0.00018 -0.01188 -0.00411 -0.01599 -0.02143 D49 -3.13687 -0.00025 -0.01435 -0.00174 -0.01609 3.13023 D50 2.07391 -0.00014 -0.01238 -0.00274 -0.01512 2.05879 D51 -1.05752 -0.00022 -0.01485 -0.00037 -0.01522 -1.07274 D52 -2.10463 -0.00002 -0.01219 -0.00319 -0.01539 -2.12001 D53 1.04713 -0.00009 -0.01467 -0.00082 -0.01548 1.03165 D54 1.03884 -0.00019 0.00264 -0.00878 -0.00615 1.03269 D55 3.13103 -0.00018 0.00290 -0.00899 -0.00608 3.12494 D56 -1.07028 -0.00013 0.00292 -0.00789 -0.00497 -1.07525 D57 -1.12412 0.00022 -0.00129 0.00074 -0.00056 -1.12468 D58 0.96807 0.00023 -0.00103 0.00053 -0.00049 0.96757 D59 3.04994 0.00029 -0.00101 0.00163 0.00063 3.05057 D60 3.11166 -0.00011 0.00016 -0.00453 -0.00438 3.10728 D61 -1.07934 -0.00011 0.00043 -0.00474 -0.00431 -1.08365 D62 1.00254 -0.00005 0.00045 -0.00364 -0.00319 0.99934 D63 2.34773 -0.00009 -0.00212 -0.00614 -0.00826 2.33947 D64 -0.82325 -0.00006 -0.00901 0.00722 -0.00180 -0.82505 D65 -1.75852 -0.00012 -0.00045 -0.01088 -0.01133 -1.76985 D66 1.35369 -0.00009 -0.00734 0.00247 -0.00487 1.34882 D67 0.29582 -0.00001 -0.00218 -0.00587 -0.00805 0.28778 D68 -2.87516 0.00002 -0.00907 0.00748 -0.00158 -2.87674 D69 -0.01350 0.00006 0.00126 -0.00072 0.00053 -0.01297 D70 -3.13832 0.00003 0.00136 -0.00163 -0.00027 -3.13859 D71 3.10708 0.00002 -0.00069 0.00182 0.00113 3.10821 D72 -0.01773 -0.00000 -0.00058 0.00091 0.00032 -0.01741 D73 2.86368 0.00003 -0.00213 0.00655 0.00443 2.86810 D74 -0.28071 0.00004 -0.00220 0.00668 0.00448 -0.27623 D75 -0.29559 0.00006 -0.00224 0.00751 0.00527 -0.29032 D76 2.84321 0.00007 -0.00232 0.00764 0.00532 2.84853 D77 3.12903 0.00000 -0.00021 0.00036 0.00015 3.12918 D78 -0.02760 -0.00001 -0.00041 -0.00032 -0.00074 -0.02834 D79 -0.00981 -0.00000 -0.00013 0.00023 0.00010 -0.00971 D80 3.11674 -0.00002 -0.00034 -0.00045 -0.00079 3.11596 D81 -3.13119 -0.00000 0.00020 -0.00013 0.00007 -3.13113 D82 0.00158 0.00001 0.00012 0.00044 0.00056 0.00214 D83 0.00767 0.00000 0.00013 -0.00001 0.00012 0.00779 D84 3.14045 0.00001 0.00005 0.00057 0.00061 3.14106 D85 0.00581 -0.00000 0.00007 -0.00042 -0.00034 0.00546 D86 3.13883 -0.00001 -0.00006 -0.00048 -0.00053 3.13829 D87 -3.12098 0.00001 0.00028 0.00026 0.00054 -3.12044 D88 0.01204 0.00001 0.00015 0.00020 0.00035 0.01239 D89 3.13937 -0.00000 -0.00005 0.00017 0.00013 3.13950 D90 0.00049 0.00000 -0.00001 0.00038 0.00037 0.00086 D91 0.00635 0.00000 0.00008 0.00022 0.00031 0.00666 D92 -3.13254 0.00001 0.00012 0.00043 0.00055 -3.13199 D93 -3.14148 0.00000 0.00004 0.00005 0.00009 -3.14138 D94 0.00357 -0.00001 -0.00001 -0.00052 -0.00053 0.00304 D95 -0.00259 -0.00000 -0.00000 -0.00015 -0.00015 -0.00274 D96 -3.14073 -0.00001 -0.00005 -0.00072 -0.00078 -3.14151 D97 -0.00157 -0.00000 -0.00006 -0.00003 -0.00009 -0.00166 D98 -3.13434 -0.00001 0.00002 -0.00060 -0.00058 -3.13492 D99 3.13656 0.00001 -0.00001 0.00054 0.00053 3.13709 D100 0.00379 0.00000 0.00007 -0.00003 0.00004 0.00383 D101 -3.13250 -0.00002 -0.00074 0.00056 -0.00018 -3.13268 D102 0.01289 -0.00008 -0.00159 0.00003 -0.00156 0.01133 D103 -0.00041 0.00005 0.00156 -0.00167 -0.00010 -0.00051 D104 -3.13821 -0.00001 0.00072 -0.00219 -0.00148 -3.13968 D105 -0.00586 -0.00008 -0.00020 -0.00163 -0.00183 -0.00769 D106 3.13366 0.00004 0.00083 -0.00026 0.00057 3.13424 D107 -3.13766 -0.00016 -0.00257 0.00066 -0.00192 -3.13957 D108 0.00187 -0.00003 -0.00155 0.00203 0.00048 0.00235 D109 3.14038 -0.00002 -0.00050 0.00062 0.00012 3.14050 D110 -0.00132 -0.00002 -0.00057 0.00045 -0.00012 -0.00144 D111 -0.00502 0.00003 0.00035 0.00115 0.00150 -0.00352 D112 3.13646 0.00003 0.00028 0.00099 0.00126 3.13773 D113 -3.14010 -0.00002 -0.00063 0.00037 -0.00026 -3.14036 D114 0.00112 0.00001 -0.00002 -0.00004 -0.00007 0.00105 D115 0.00161 -0.00002 -0.00056 0.00053 -0.00002 0.00158 D116 -3.14036 0.00001 0.00005 0.00012 0.00017 -3.14019 D117 -0.00016 0.00003 0.00061 -0.00023 0.00038 0.00022 D118 3.14150 0.00006 0.00093 -0.00015 0.00078 -3.14091 D119 -3.14138 0.00000 0.00000 0.00019 0.00019 -3.14119 D120 0.00028 0.00003 0.00032 0.00027 0.00059 0.00087 D121 3.13796 0.00011 0.00146 0.00025 0.00171 3.13968 D122 -0.00160 -0.00001 0.00046 -0.00109 -0.00063 -0.00224 D123 -0.00370 0.00009 0.00116 0.00017 0.00132 -0.00237 D124 3.13992 -0.00003 0.00015 -0.00118 -0.00102 3.13890 Item Value Threshold Converged? Maximum Force 0.000882 0.000450 NO RMS Force 0.000163 0.000300 YES Maximum Displacement 0.093319 0.001800 NO RMS Displacement 0.021820 0.001200 NO Predicted change in Energy=-3.561709D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.950291 8.038974 6.749008 2 9 0 -2.002345 10.792553 2.714576 3 9 0 2.443636 9.290630 -0.039082 4 8 0 1.100041 8.452254 4.498878 5 7 0 1.101883 11.287529 5.076228 6 7 0 2.096615 11.094683 5.984150 7 7 0 2.642539 12.765466 4.562067 8 7 0 -0.484647 7.378456 6.510526 9 7 0 3.749303 4.075693 11.951118 10 6 0 2.992757 12.000419 5.633033 11 6 0 1.448955 12.288556 4.242217 12 6 0 -0.110159 10.479177 5.101551 13 6 0 -0.049088 9.219726 4.179628 14 6 0 -1.353869 8.365691 4.399530 15 6 0 -1.417098 7.138787 3.466723 16 6 0 -1.462921 7.914698 5.837021 17 6 0 -2.159974 7.311822 8.098412 18 6 0 -0.851081 7.033579 7.800132 19 6 0 2.975569 4.575516 11.251168 20 6 0 0.135319 6.409297 8.698671 21 6 0 -0.083242 6.343254 10.084827 22 6 0 0.841125 5.741832 10.924470 23 6 0 2.018284 5.194236 10.390247 24 6 0 2.252307 5.260184 9.008730 25 6 0 1.318903 5.862611 8.177661 26 6 0 0.084760 9.639153 2.711593 27 6 0 1.213725 9.272404 1.971561 28 6 0 1.329680 9.665288 0.649591 29 6 0 0.368304 10.418361 -0.001512 30 6 0 -0.761477 10.791629 0.721650 31 6 0 -0.876914 10.400558 2.044807 32 1 0 3.923351 12.116311 6.167778 33 1 0 0.815540 12.638328 3.442383 34 1 0 0.912514 7.981843 5.334032 35 1 0 -2.209056 9.007729 4.184262 36 1 0 -2.703038 7.120399 9.009861 37 1 0 -0.975594 6.777405 10.517812 38 1 0 0.661016 5.700861 11.991193 39 1 0 3.159045 4.838828 8.593312 40 1 0 1.501030 5.905464 7.112298 41 1 0 1.990594 8.681435 2.434368 42 1 0 0.495867 10.704471 -1.037295 43 1 0 -1.549214 11.380112 0.269049 44 1 0 -0.952052 11.113387 4.827473 45 1 0 -0.242155 10.162320 6.134390 46 1 0 -0.558592 6.484308 3.624484 47 1 0 -2.326647 6.568320 3.664630 48 1 0 -1.432567 7.448473 2.420751 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.975685 0.000000 3 F 8.760094 5.441062 0.000000 4 O 4.651782 4.276158 4.806371 0.000000 5 N 5.456319 3.931747 5.652813 2.893461 0.000000 6 N 5.949254 5.251940 6.297170 3.190865 1.360516 7 N 7.642132 5.374064 5.769282 4.581167 2.195969 8 N 2.563700 5.326228 7.424864 2.776869 4.455910 9 N 9.362377 12.787157 13.140214 9.039290 10.309390 10 C 7.228988 5.909938 6.310100 4.178295 2.096103 11 C 6.610319 4.059949 5.320382 3.860677 1.348365 12 C 4.090850 3.062061 5.861793 2.436435 1.457093 13 C 4.051280 2.904372 4.900634 1.418249 2.530699 14 C 2.859258 3.024773 5.914206 2.457445 3.876310 15 C 3.732883 3.776009 5.641486 3.021015 5.113495 16 C 1.749124 4.280501 7.189086 2.940810 4.304999 17 C 1.724599 6.412957 9.556553 4.988480 5.964860 18 C 2.553892 6.427921 8.797881 4.088740 5.415701 19 C 8.208580 11.674955 12.246836 8.008753 9.310838 20 C 3.997251 7.719581 9.485712 4.768922 6.152519 21 C 4.714140 8.820420 10.842770 6.086942 7.136977 22 C 6.089842 10.049750 11.634495 6.978657 8.063788 23 C 6.785122 10.316129 11.213040 6.794562 8.136756 24 C 6.316252 9.398167 9.906765 5.644094 7.288137 25 C 5.000362 8.073433 8.973917 4.504175 6.252657 26 C 5.298380 2.384606 3.640326 2.373587 3.056662 27 C 6.456344 3.634011 2.357052 2.659493 3.702998 28 C 7.626660 4.078882 1.362181 4.042425 4.720029 29 C 7.889492 3.624518 2.362242 4.965332 5.203560 30 C 6.978329 2.347661 3.620007 4.817196 4.762392 31 C 5.657339 1.367058 4.074381 3.704956 3.727180 32 H 8.013081 6.985042 6.978477 4.917481 3.136725 33 H 6.802155 3.446312 5.096899 4.326701 2.139182 34 H 4.114205 4.822660 5.738259 0.976696 3.321127 35 H 2.840042 2.321272 6.290008 3.370112 4.117695 36 H 2.452829 7.321632 10.633979 6.048654 6.878653 37 H 4.437890 8.835504 11.377849 6.583384 7.366679 38 H 6.781505 10.912124 12.680366 7.993603 8.900672 39 H 7.139074 9.830886 9.739023 5.836158 7.628076 40 H 4.949556 7.449647 7.968067 3.671090 5.768147 41 H 6.590995 4.525362 2.587338 2.260047 3.815882 42 H 8.922297 4.508365 2.605605 6.007222 6.171092 43 H 7.424021 2.555613 4.517048 5.786394 5.490524 44 H 4.139719 2.381256 6.207776 3.376490 2.076259 45 H 3.495762 3.897511 6.788599 2.720425 2.047496 46 H 4.230823 4.633933 5.505500 2.718168 5.285420 47 H 3.473491 4.341880 6.624504 3.998421 6.001530 48 H 4.624499 3.404975 4.946642 3.426411 5.311624 6 7 8 9 10 6 N 0.000000 7 N 2.260945 0.000000 8 N 4.555252 6.526535 0.000000 9 N 9.359610 11.460155 7.644254 0.000000 10 C 1.321632 1.361953 5.850203 10.163260 0.000000 11 C 2.208875 1.324534 5.743964 11.496516 2.097788 12 C 2.455134 3.618772 3.426357 10.139854 3.496389 13 C 3.372804 4.468041 3.002178 10.064041 4.370064 14 C 4.675923 5.946068 2.487265 10.073378 5.798787 15 C 5.859414 7.024240 3.192435 10.395153 6.911960 16 C 4.775379 6.481532 1.303145 8.904349 6.048784 17 C 6.074429 8.081591 2.309230 7.761149 7.389971 18 C 5.336597 7.452850 1.384304 6.866098 6.643863 19 C 8.426955 10.579710 6.504095 1.156900 9.310904 20 C 5.759179 7.987398 2.472166 5.393051 6.987398 21 C 6.644050 8.898065 3.742779 4.828383 7.828394 22 C 7.391619 9.646590 4.890717 3.505356 8.473414 23 C 7.364448 9.575014 5.107613 2.585321 8.360910 24 C 6.573713 8.732374 4.268374 3.507373 7.574587 25 C 5.726334 7.904046 2.886160 4.831035 6.851978 26 C 4.108012 4.443008 4.457226 11.390777 4.750456 27 C 4.494560 4.577523 5.203240 11.533712 4.900347 28 C 5.575740 5.161606 6.547667 12.838328 5.749204 29 C 6.266787 5.613136 7.237070 13.947256 6.413950 30 C 5.996202 5.498379 6.725881 13.840227 6.298978 31 C 4.984186 4.931120 5.406442 12.630946 5.514460 32 H 2.101049 2.154110 6.480370 9.906001 1.079532 33 H 3.237989 2.146574 6.226575 12.422731 3.153751 34 H 3.393305 5.145092 1.923609 8.190922 4.534949 35 H 5.112121 6.148276 3.322592 10.961344 6.173653 36 H 6.927231 8.956833 3.351795 7.717119 8.225548 37 H 6.973625 9.187963 4.081744 5.628345 8.178554 38 H 8.199928 10.441599 5.845048 3.490027 9.249197 39 H 6.860918 8.907823 4.905528 3.493657 7.751083 40 H 5.343728 7.407183 2.544553 5.640653 6.446856 41 H 4.293712 4.650962 4.943646 10.717950 4.717143 42 H 7.212166 6.341037 8.306225 14.940696 7.239282 43 H 6.784977 6.157922 7.490166 14.761421 7.055962 44 H 3.260770 3.964958 4.123208 11.062468 4.122774 45 H 2.522244 4.191662 2.819606 9.317354 3.754280 46 H 5.820111 7.111909 3.022284 9.679474 6.861036 47 H 6.740429 7.993924 3.485456 10.573374 7.853557 48 H 6.200628 7.032933 4.198775 11.360252 7.114946 11 12 13 14 15 11 C 0.000000 12 C 2.538335 0.000000 13 C 3.415519 1.562015 0.000000 14 C 4.823841 2.550779 1.574861 0.000000 15 C 5.944390 3.941949 2.590365 1.542537 0.000000 16 C 5.491180 2.991226 2.539483 1.510519 2.494484 17 C 7.256893 4.818201 4.842810 3.929653 4.694076 18 C 6.750090 4.438857 4.304705 3.686653 4.371485 19 C 10.533135 9.066020 8.984649 8.947313 9.298573 20 C 7.493418 5.437229 5.324873 4.952552 5.505945 21 C 8.475278 6.476081 6.568609 6.166632 6.797892 22 C 9.374517 7.566622 7.640754 7.367325 7.916379 23 C 9.404881 7.773749 7.684425 7.570880 7.969837 24 C 8.530125 6.934348 6.655420 6.625210 6.907063 25 C 7.536405 5.728644 5.396841 5.261501 5.595290 26 C 3.350101 2.540774 1.532632 2.557438 3.012911 27 C 3.782643 3.606357 2.544215 3.648246 3.702575 28 C 4.450025 4.749263 3.815847 4.790869 4.675920 29 C 4.761793 5.125805 4.369539 5.152524 5.096265 30 C 4.418280 4.439074 3.864711 4.445549 4.616115 31 C 3.715214 3.152424 2.576261 3.148474 3.598999 32 H 3.140078 4.481769 5.303133 6.711401 7.784076 33 H 1.078559 2.876055 3.602493 4.886501 5.935505 34 H 4.475222 2.708614 1.946711 2.481356 3.102367 35 H 4.914085 2.722489 2.170351 1.090824 2.152906 36 H 8.165741 5.768821 5.897608 4.962476 5.690374 37 H 8.696799 6.617249 6.855358 6.332387 7.074135 38 H 10.201236 8.419869 8.596930 8.294241 8.891163 39 H 8.795163 7.395515 6.997499 7.098801 7.246573 40 H 6.998853 5.249561 4.689110 4.643520 4.829780 41 H 4.070997 3.841732 2.737881 3.891913 3.880449 42 H 5.593831 6.172799 5.451396 6.200845 6.054726 43 H 5.059679 5.122073 4.712777 5.117202 5.313324 44 H 2.736490 1.089093 2.195677 2.809702 4.226742 45 H 3.310748 1.088384 2.178728 2.733775 4.199844 46 H 6.172611 4.282732 2.837303 2.184665 1.090992 47 H 6.878217 4.719360 3.533051 2.171846 1.091732 48 H 5.920077 4.256832 2.853944 2.182441 1.090964 16 17 18 19 20 16 C 0.000000 17 C 2.441973 0.000000 18 C 2.237080 1.370982 0.000000 19 C 7.756502 6.618236 5.709201 0.000000 20 C 3.606889 2.538353 1.473121 4.236155 0.000000 21 C 4.734639 3.032620 2.507181 3.720427 1.404834 22 C 5.992672 4.411131 3.780696 2.454154 2.428550 23 C 6.344412 5.214836 4.280786 1.428424 2.807732 24 C 5.559596 4.950366 3.773149 2.453652 2.428628 25 C 4.174710 3.769494 2.494499 3.721237 1.403990 26 C 3.890676 6.282764 5.792931 10.340288 6.802913 27 C 4.893831 7.263885 6.576321 10.548742 7.390152 28 C 6.145943 8.555783 7.925393 11.874686 8.764455 29 C 6.611367 9.036124 8.591234 12.944477 9.582278 30 C 5.910649 8.275353 8.014729 12.785786 9.145597 31 C 4.572066 6.916116 6.667907 11.555510 7.824876 32 H 6.839217 7.988574 7.161980 9.143453 7.302371 33 H 5.765272 7.674892 7.292518 11.430301 8.178759 34 H 2.429032 4.186993 3.176652 7.132444 3.794433 35 H 2.117320 4.266038 4.337727 9.821711 5.712077 36 H 3.497959 1.078100 2.213758 6.614110 2.942579 37 H 4.841563 2.746244 2.732566 4.582337 2.163078 38 H 6.876484 5.070200 4.650545 2.677907 3.408657 39 H 6.198443 5.886646 4.639739 2.677162 3.408870 40 H 3.801100 4.043911 2.697811 4.590563 2.153043 41 H 4.908431 7.154331 6.291420 9.775721 6.917091 42 H 7.673063 10.100727 9.663841 13.954187 10.647419 43 H 6.558875 8.844373 8.723356 13.688795 9.930014 44 H 3.392902 5.158490 5.048933 9.971650 6.188458 45 H 2.574976 3.957367 3.596458 8.230889 4.561053 46 H 2.785524 4.823405 4.221763 8.619750 5.121963 47 H 2.697783 4.498777 4.415443 9.467857 5.606079 48 H 3.448070 5.725699 5.426601 10.279193 6.553658 21 22 23 24 25 21 C 0.000000 22 C 1.386061 0.000000 23 C 2.414526 1.403908 0.000000 24 C 2.790307 2.427649 1.402749 0.000000 25 C 2.415432 2.790667 2.414828 1.387385 0.000000 26 C 8.078103 9.122092 9.080613 7.970418 6.757461 27 C 8.722793 9.631114 9.388985 8.166903 7.081908 28 C 10.102274 11.009330 10.739872 9.493755 8.433997 29 C 10.887820 11.894140 11.747449 10.551811 9.410492 30 C 10.388317 11.496362 11.512586 10.409394 9.176889 31 C 9.040661 10.173682 10.253503 9.203895 7.938921 32 H 8.045138 8.529960 8.329084 7.607226 7.066226 33 H 9.195533 10.175654 10.253483 9.353370 8.281701 34 H 5.123139 6.022934 5.878672 4.765068 3.569666 35 H 6.814336 8.087032 8.421839 7.564611 6.187527 36 H 2.936466 4.257613 5.282655 5.292999 4.295416 37 H 1.082708 2.130318 3.389101 3.872807 3.402628 38 H 2.144953 1.082597 2.159137 3.409030 3.873242 39 H 3.873028 3.409174 2.157922 1.082722 2.146397 40 H 3.396690 3.872326 3.393868 2.139452 1.081667 41 H 8.264224 9.057835 8.686618 7.415908 6.432911 42 H 11.960650 12.954953 12.777681 11.560621 10.442049 43 H 11.129622 12.289911 12.386716 11.326389 10.060569 44 H 7.151836 8.321205 8.648913 7.874694 6.629603 45 H 5.496950 6.607501 6.921254 6.206054 5.009925 46 H 6.479342 7.469958 7.353918 6.195945 4.964163 47 H 6.804590 7.963865 8.124066 7.158033 5.844271 48 H 7.860041 8.966356 8.972336 7.859286 6.574767 26 27 28 29 30 26 C 0.000000 27 C 1.398826 0.000000 28 C 2.408809 1.383983 0.000000 29 C 2.836988 2.433304 1.383942 0.000000 30 C 2.450345 2.787785 2.376294 1.392371 0.000000 31 C 1.396122 2.376735 2.712251 2.395476 1.384561 32 H 5.728552 5.747880 6.571532 7.319941 7.304979 33 H 3.172246 3.694769 4.111325 4.121734 3.646872 34 H 3.210770 3.614207 4.995199 5.890740 5.654310 35 H 2.798042 4.084302 5.044694 5.114037 4.155414 36 H 7.333766 8.337255 9.624624 10.075443 9.270493 37 H 8.381588 9.168236 10.537360 11.212440 10.588892 38 H 10.097188 10.651499 12.033110 12.890518 12.447571 39 H 8.190786 8.202954 9.473331 10.620284 10.619294 40 H 5.942429 6.151911 7.478785 8.500330 8.356670 41 H 2.150879 1.080259 2.142476 3.403270 3.867844 42 H 3.918937 3.408716 2.149588 1.082117 2.163884 43 H 3.415673 3.869730 3.372456 2.162185 1.082446 44 H 2.779440 4.029397 4.975739 5.054255 4.122818 45 H 3.477947 4.498965 5.727192 6.171508 5.473892 46 H 3.346688 3.694149 4.747020 5.429895 5.198136 47 H 4.019102 4.765793 5.661307 5.960384 5.380263 48 H 2.680662 3.245205 3.959960 4.234469 3.809724 31 32 33 34 35 31 C 0.000000 32 H 6.556313 0.000000 33 H 3.134524 4.166385 0.000000 34 H 4.457717 5.182094 5.026987 0.000000 35 H 2.879556 7.155700 4.783285 3.481180 0.000000 36 H 7.912405 8.771864 8.592133 5.227429 5.205040 37 H 9.215682 8.451413 9.360570 5.646875 6.827125 38 H 11.107789 9.258131 11.010653 7.041585 8.951026 39 H 9.492351 7.709030 9.636197 5.054537 8.101603 40 H 7.179133 6.733081 7.698678 2.796414 5.653511 41 H 3.365968 5.428838 4.248982 3.171709 4.561321 42 H 3.387660 8.102716 4.889735 6.941189 6.120473 43 H 2.136546 8.079973 4.152737 6.577415 4.625201 44 H 2.873499 5.154787 2.714461 3.679643 2.535266 45 H 4.145403 4.601156 3.807393 2.593899 3.000797 46 H 4.234822 7.633846 6.308198 2.707271 3.066763 47 H 4.405859 8.724015 6.838694 3.908595 2.496910 48 H 3.027357 8.032110 5.747375 3.777711 2.478747 36 37 38 39 40 36 H 0.000000 37 H 2.318539 0.000000 38 H 4.713840 2.451182 0.000000 39 H 6.304213 4.955505 4.304515 0.000000 40 H 4.769801 4.300172 4.954907 2.465791 0.000000 41 H 8.228251 8.818485 10.098738 7.352789 5.461567 42 H 11.136602 12.292581 13.957252 11.586495 9.510872 43 H 9.791744 11.249493 13.211649 11.586606 9.279322 44 H 6.041711 7.154107 9.122298 8.393614 6.193585 45 H 4.855673 5.586588 7.417713 6.778940 4.702746 46 H 5.831427 6.912146 8.491351 6.420099 4.091693 47 H 5.386832 6.988216 8.888772 7.574686 5.193930 48 H 6.718490 8.137663 9.951412 8.123648 5.744344 41 42 43 44 45 41 H 0.000000 42 H 4.287111 0.000000 43 H 4.949919 2.519004 0.000000 44 H 4.505608 6.054682 4.605103 0.000000 45 H 4.568189 7.229915 6.131366 1.765365 0.000000 46 H 3.569606 6.376036 6.017405 4.798995 4.464026 47 H 4.961589 6.868946 5.940346 4.888695 4.833390 48 H 3.638463 5.126252 4.483437 4.410759 4.751123 46 47 48 46 H 0.000000 47 H 1.770506 0.000000 48 H 1.772688 1.766716 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): 0.2249363 0.0709624 0.0650487 Standard basis: 6-311++G(d,p) (5D, 7F) 809 basis functions, 1283 primitive gaussians, 840 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.0276395456 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ 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-111028.chk" B after Tr= 0.003853 0.002447 -0.003625 Rot= 1.000000 -0.000146 0.000047 -0.000061 Ang= -0.02 deg. ExpMin= 3.60D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41114412. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 543. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2228 1103. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 543. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3123 763. Error on total polarization charges = 0.02255 SCF Done: E(RB3LYP) = -1795.82745957 A.U. after 12 cycles NFock= 12 Conv=0.50D-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 0.000194468 -0.000304261 -0.000045777 2 9 0.000038772 0.000098836 0.000020861 3 9 -0.000104441 0.000045136 0.000052933 4 8 0.000122997 0.000337324 -0.000701841 5 7 -0.000560621 -0.000377301 -0.000292338 6 7 0.000052683 0.000582382 -0.000463507 7 7 -0.000178140 -0.000341339 0.000392389 8 7 -0.000213412 -0.000456017 0.000225634 9 7 0.000025647 -0.000052748 -0.000115982 10 6 0.000989748 0.000058728 0.000390948 11 6 -0.000332617 0.000040522 -0.000155395 12 6 0.000009643 0.000258630 0.000071899 13 6 0.000373213 -0.000322888 0.000213783 14 6 0.000054592 -0.000124532 0.000060070 15 6 -0.000066012 0.000035495 -0.000026370 16 6 -0.000293382 0.000429994 0.000036737 17 6 0.000056825 0.000086730 0.000236480 18 6 -0.000146630 0.000042398 0.000075618 19 6 -0.000136486 0.000144212 0.000170025 20 6 -0.000054685 0.000014477 -0.000002475 21 6 0.000000053 -0.000036405 0.000156536 22 6 -0.000186849 0.000086652 0.000056750 23 6 0.000134251 -0.000080702 -0.000176782 24 6 -0.000014406 0.000029374 -0.000110565 25 6 0.000177979 -0.000043152 -0.000031854 26 6 0.000188971 0.000081338 0.000065797 27 6 -0.000014616 0.000010896 0.000056351 28 6 0.000148464 -0.000063598 -0.000168699 29 6 -0.000073437 0.000045778 0.000071016 30 6 -0.000001765 0.000012060 0.000011995 31 6 0.000067637 0.000057504 -0.000129086 32 1 0.000068198 0.000020896 0.000052851 33 1 -0.000105118 -0.000133704 -0.000022783 34 1 -0.000197378 -0.000046837 0.000032302 35 1 0.000032178 -0.000182447 0.000017213 36 1 -0.000013069 0.000019111 0.000025596 37 1 0.000017830 -0.000039947 0.000044683 38 1 -0.000049686 0.000015210 0.000021991 39 1 0.000025811 -0.000012684 -0.000054090 40 1 0.000045095 -0.000035864 0.000012572 41 1 -0.000034058 -0.000007294 0.000027231 42 1 0.000009874 -0.000006930 -0.000009484 43 1 -0.000004447 -0.000002986 -0.000003601 44 1 0.000012872 -0.000020984 -0.000013281 45 1 -0.000109934 0.000080428 -0.000038801 46 1 0.000020116 0.000037216 0.000026026 47 1 0.000030408 0.000030217 -0.000004761 48 1 -0.000007135 -0.000008925 -0.000058817 ------------------------------------------------------------------- Cartesian Forces: Max 0.000989748 RMS 0.000187886 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000739223 RMS 0.000163322 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= -5.53D-06 DEPred=-3.56D-05 R= 1.55D-01 Trust test= 1.55D-01 RLast= 6.46D-02 DXMaxT set to 4.24D-01 ITU= 0 1 0 -1 1 0 Eigenvalues --- 0.00229 0.00258 0.00528 0.00661 0.00759 Eigenvalues --- 0.00936 0.01094 0.01242 0.01454 0.01558 Eigenvalues --- 0.01655 0.01685 0.01761 0.01875 0.01921 Eigenvalues --- 0.02034 0.02056 0.02095 0.02117 0.02123 Eigenvalues --- 0.02144 0.02157 0.02158 0.02162 0.02188 Eigenvalues --- 0.02195 0.02199 0.02202 0.02228 0.02237 Eigenvalues --- 0.02252 0.02269 0.02284 0.02338 0.02435 Eigenvalues --- 0.02466 0.02527 0.02810 0.04218 0.04367 Eigenvalues --- 0.04939 0.05328 0.05418 0.05428 0.05584 Eigenvalues --- 0.05931 0.06838 0.07851 0.09704 0.12824 Eigenvalues --- 0.15454 0.15834 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16041 0.16262 0.17192 Eigenvalues --- 0.18142 0.19042 0.20630 0.21897 0.21987 Eigenvalues --- 0.22364 0.22756 0.22977 0.23566 0.23581 Eigenvalues --- 0.23760 0.24110 0.24559 0.24924 0.24988 Eigenvalues --- 0.24999 0.25000 0.25000 0.25203 0.25475 Eigenvalues --- 0.26454 0.26926 0.28314 0.28937 0.29270 Eigenvalues --- 0.29513 0.31980 0.32645 0.34351 0.34587 Eigenvalues --- 0.34711 0.34748 0.34904 0.34950 0.35330 Eigenvalues --- 0.35578 0.35645 0.35663 0.35673 0.35721 Eigenvalues --- 0.35774 0.35935 0.36085 0.36200 0.36262 Eigenvalues --- 0.36817 0.37561 0.40739 0.41462 0.42165 Eigenvalues --- 0.42389 0.42730 0.43242 0.45154 0.45205 Eigenvalues --- 0.46251 0.46385 0.46429 0.46780 0.46976 Eigenvalues --- 0.47795 0.48056 0.48206 0.49213 0.50484 Eigenvalues --- 0.51101 0.51585 0.53142 0.53966 0.58592 Eigenvalues --- 0.62453 0.64230 1.29926 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 1 RFO step: Lambda=-3.35287561D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.64388 0.56210 -0.08280 -0.04058 -0.07485 RFO-DIIS coefs: -0.00775 Iteration 1 RMS(Cart)= 0.01310600 RMS(Int)= 0.00003399 Iteration 2 RMS(Cart)= 0.00005964 RMS(Int)= 0.00000105 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000105 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30537 -0.00002 -0.00009 -0.00010 -0.00020 3.30517 R2 3.25902 -0.00002 -0.00015 0.00016 0.00001 3.25902 R3 2.58336 0.00001 -0.00016 0.00020 0.00004 2.58341 R4 2.57415 -0.00012 0.00051 -0.00061 -0.00010 2.57405 R5 2.68010 -0.00037 0.00043 -0.00086 -0.00043 2.67967 R6 1.84569 0.00009 0.00046 -0.00050 -0.00004 1.84565 R7 2.57100 0.00034 -0.00005 0.00036 0.00031 2.57131 R8 2.54804 -0.00024 -0.00024 0.00005 -0.00019 2.54785 R9 2.75351 -0.00014 0.00046 -0.00070 -0.00024 2.75327 R10 2.49752 0.00007 -0.00003 0.00012 0.00009 2.49762 R11 2.57372 -0.00003 0.00011 -0.00021 -0.00010 2.57362 R12 2.50301 0.00042 0.00022 0.00008 0.00030 2.50330 R13 2.46259 0.00024 0.00018 -0.00004 0.00014 2.46273 R14 2.61596 0.00017 0.00015 -0.00006 0.00009 2.61604 R15 2.18622 -0.00003 0.00014 -0.00021 -0.00007 2.18615 R16 2.04002 0.00009 -0.00003 0.00016 0.00013 2.04015 R17 2.03818 0.00004 -0.00009 0.00016 0.00008 2.03826 R18 2.95178 0.00009 0.00015 -0.00008 0.00006 2.95184 R19 2.05809 -0.00002 -0.00009 0.00009 0.00001 2.05809 R20 2.05675 -0.00005 -0.00019 0.00021 0.00002 2.05676 R21 2.97606 0.00060 0.00104 -0.00066 0.00038 2.97644 R22 2.89625 0.00010 -0.00014 0.00026 0.00013 2.89638 R23 2.91497 -0.00003 0.00004 -0.00012 -0.00007 2.91490 R24 2.85447 0.00059 0.00057 -0.00002 0.00055 2.85502 R25 2.06136 -0.00014 -0.00025 0.00022 -0.00003 2.06133 R26 2.06168 -0.00000 0.00001 -0.00001 -0.00000 2.06167 R27 2.06307 -0.00004 -0.00006 0.00004 -0.00002 2.06305 R28 2.06162 0.00005 -0.00000 0.00008 0.00008 2.06170 R29 2.59078 -0.00014 -0.00013 0.00008 -0.00005 2.59073 R30 2.03731 0.00002 0.00001 0.00002 0.00002 2.03734 R31 2.78379 -0.00003 0.00001 -0.00005 -0.00004 2.78376 R32 2.69933 -0.00008 -0.00023 0.00025 0.00002 2.69935 R33 2.65475 0.00012 0.00017 -0.00013 0.00004 2.65479 R34 2.65316 0.00017 0.00022 -0.00016 0.00005 2.65321 R35 2.61928 -0.00018 -0.00001 -0.00014 -0.00015 2.61913 R36 2.04602 -0.00001 -0.00006 0.00007 0.00001 2.04603 R37 2.65300 0.00017 0.00015 -0.00008 0.00007 2.65308 R38 2.04581 0.00003 -0.00003 0.00007 0.00004 2.04586 R39 2.65081 0.00007 0.00014 -0.00015 -0.00001 2.65080 R40 2.62178 -0.00014 -0.00004 -0.00005 -0.00009 2.62169 R41 2.04605 0.00005 -0.00002 0.00007 0.00006 2.04611 R42 2.04405 -0.00001 -0.00002 0.00001 -0.00000 2.04405 R43 2.64340 -0.00002 -0.00002 0.00000 -0.00001 2.64339 R44 2.63829 0.00008 0.00003 0.00005 0.00007 2.63836 R45 2.61535 0.00009 -0.00007 0.00016 0.00009 2.61543 R46 2.04139 -0.00001 0.00004 -0.00008 -0.00004 2.04136 R47 2.61527 0.00002 -0.00001 -0.00002 -0.00003 2.61524 R48 2.63120 -0.00005 -0.00007 0.00009 0.00002 2.63122 R49 2.04490 0.00001 0.00002 -0.00003 -0.00001 2.04489 R50 2.61644 -0.00004 0.00004 -0.00010 -0.00007 2.61637 R51 2.04553 0.00000 -0.00003 0.00005 0.00002 2.04554 A1 1.55912 0.00034 0.00028 0.00020 0.00048 1.55960 A2 1.87292 -0.00030 -0.00045 -0.00048 -0.00094 1.87198 A3 1.90689 -0.00030 0.00029 -0.00096 -0.00067 1.90622 A4 2.11525 0.00051 -0.00003 0.00109 0.00106 2.11630 A5 2.26104 -0.00021 -0.00026 -0.00013 -0.00039 2.26065 A6 1.79397 0.00064 -0.00038 0.00173 0.00135 1.79532 A7 1.79195 0.00051 -0.00038 0.00150 0.00112 1.79307 A8 1.96630 0.00018 0.00024 0.00002 0.00026 1.96657 A9 2.00370 -0.00074 0.00042 -0.00199 -0.00157 2.00213 A10 2.12525 0.00037 -0.00023 0.00101 0.00078 2.12603 A11 2.15421 0.00037 -0.00019 0.00097 0.00078 2.15499 A12 1.92826 -0.00011 0.00005 -0.00028 -0.00023 1.92803 A13 2.15110 -0.00010 -0.00009 -0.00007 -0.00016 2.15094 A14 2.20375 0.00022 0.00003 0.00037 0.00040 2.20415 A15 1.98726 -0.00022 0.00001 -0.00033 -0.00032 1.98694 A16 1.89187 -0.00000 -0.00014 -0.00062 -0.00076 1.89111 A17 1.85342 0.00017 0.00005 0.00096 0.00101 1.85443 A18 1.92967 0.00001 0.00032 -0.00090 -0.00058 1.92909 A19 1.90721 0.00012 -0.00003 0.00077 0.00074 1.90795 A20 1.89083 -0.00007 -0.00023 0.00020 -0.00003 1.89080 A21 1.91255 0.00028 0.00011 0.00066 0.00077 1.91332 A22 1.92453 0.00005 0.00111 -0.00064 0.00047 1.92500 A23 1.86810 -0.00025 -0.00101 0.00041 -0.00060 1.86750 A24 1.89911 -0.00005 0.00020 0.00012 0.00033 1.89943 A25 1.92634 -0.00028 -0.00058 -0.00026 -0.00084 1.92549 A26 1.93319 0.00025 0.00016 -0.00029 -0.00012 1.93306 A27 1.96151 -0.00034 0.00020 -0.00048 -0.00028 1.96124 A28 1.93329 0.00068 0.00182 0.00009 0.00192 1.93521 A29 1.87842 -0.00008 -0.00042 -0.00028 -0.00069 1.87773 A30 1.91246 -0.00012 0.00029 -0.00018 0.00011 1.91256 A31 1.89301 0.00013 -0.00074 0.00019 -0.00056 1.89246 A32 1.88277 -0.00028 -0.00130 0.00071 -0.00059 1.88218 A33 1.93632 -0.00008 0.00026 -0.00056 -0.00030 1.93602 A34 1.91786 -0.00001 -0.00026 0.00036 0.00010 1.91796 A35 1.93327 0.00005 0.00001 0.00011 0.00012 1.93338 A36 1.89221 0.00003 -0.00003 0.00009 0.00006 1.89227 A37 1.89662 0.00001 0.00016 -0.00022 -0.00006 1.89656 A38 1.88632 -0.00001 -0.00014 0.00024 0.00009 1.88642 A39 1.98027 -0.00041 -0.00038 -0.00010 -0.00049 1.97978 A40 2.13692 -0.00021 -0.00037 0.00040 0.00002 2.13694 A41 2.16579 0.00062 0.00073 -0.00035 0.00037 2.16617 A42 1.93141 -0.00019 -0.00005 -0.00030 -0.00036 1.93105 A43 2.10078 0.00008 -0.00002 0.00011 0.00009 2.10087 A44 2.25082 0.00010 0.00007 0.00015 0.00023 2.25105 A45 1.98760 0.00007 -0.00010 0.00021 0.00011 1.98771 A46 2.09043 -0.00002 0.00015 -0.00020 -0.00005 2.09038 A47 2.20505 -0.00005 -0.00006 0.00000 -0.00005 2.20500 A48 2.11483 -0.00005 -0.00013 0.00007 -0.00006 2.11477 A49 2.09803 -0.00001 0.00002 0.00000 0.00002 2.09805 A50 2.07032 0.00006 0.00011 -0.00008 0.00004 2.07036 A51 2.11106 -0.00003 -0.00006 0.00004 -0.00001 2.11105 A52 2.09898 0.00008 0.00011 0.00003 0.00014 2.09913 A53 2.07303 -0.00004 -0.00005 -0.00008 -0.00013 2.07290 A54 2.09200 -0.00005 -0.00018 0.00018 -0.00000 2.09199 A55 2.09713 -0.00003 -0.00017 0.00014 -0.00003 2.09710 A56 2.09403 0.00007 0.00035 -0.00032 0.00003 2.09406 A57 2.09616 -0.00010 -0.00014 0.00006 -0.00008 2.09608 A58 2.09687 -0.00001 -0.00021 0.00029 0.00008 2.09695 A59 2.09015 0.00011 0.00036 -0.00035 0.00001 2.09015 A60 2.09223 -0.00006 -0.00027 0.00029 0.00002 2.09225 A61 2.09358 0.00007 0.00033 -0.00032 0.00001 2.09359 A62 2.09737 -0.00001 -0.00006 0.00004 -0.00003 2.09734 A63 2.11058 -0.00003 0.00004 -0.00008 -0.00005 2.11053 A64 2.08520 0.00007 0.00019 -0.00006 0.00013 2.08533 A65 2.08738 -0.00005 -0.00023 0.00015 -0.00008 2.08730 A66 2.10073 -0.00005 -0.00033 0.00044 0.00012 2.10085 A67 2.14905 0.00011 0.00042 -0.00051 -0.00010 2.14895 A68 2.03337 -0.00005 -0.00010 0.00007 -0.00002 2.03334 A69 2.09269 0.00002 0.00004 -0.00008 -0.00004 2.09265 A70 2.09116 -0.00005 0.00010 -0.00023 -0.00013 2.09102 A71 2.09934 0.00003 -0.00014 0.00032 0.00018 2.09951 A72 2.06389 0.00003 -0.00016 0.00021 0.00005 2.06394 A73 2.07133 -0.00000 0.00008 -0.00016 -0.00008 2.07124 A74 2.14797 -0.00003 0.00008 -0.00005 0.00003 2.14800 A75 2.05464 0.00003 -0.00009 0.00011 0.00002 2.05465 A76 2.10867 -0.00003 0.00024 -0.00031 -0.00007 2.10860 A77 2.11988 0.00000 -0.00015 0.00020 0.00005 2.11994 A78 2.08090 -0.00001 0.00004 -0.00008 -0.00005 2.08086 A79 2.11656 0.00000 -0.00019 0.00025 0.00007 2.11663 A80 2.08572 0.00001 0.00015 -0.00017 -0.00002 2.08570 A81 2.08227 -0.00001 0.00008 -0.00018 -0.00010 2.08217 A82 2.04413 -0.00005 -0.00012 0.00014 0.00003 2.04416 A83 2.15679 0.00005 0.00003 0.00004 0.00007 2.15686 A84 3.13875 0.00025 0.00207 0.00272 0.00479 3.14354 A85 3.14084 0.00008 -0.00046 0.00371 0.00325 3.14409 D1 -0.00341 0.00015 0.00014 0.00487 0.00501 0.00160 D2 3.11749 0.00004 -0.00209 0.00280 0.00071 3.11819 D3 0.00910 -0.00011 0.00027 -0.00444 -0.00417 0.00493 D4 -3.11410 -0.00005 0.00004 -0.00215 -0.00211 -3.11622 D5 1.31962 0.00021 0.00344 -0.00184 0.00160 1.32122 D6 -0.77037 0.00007 0.00243 -0.00201 0.00042 -0.76995 D7 -2.87447 -0.00011 0.00221 -0.00155 0.00066 -2.87381 D8 -0.00297 -0.00003 0.00001 -0.00081 -0.00079 -0.00377 D9 -3.14077 -0.00002 -0.00026 0.00044 0.00019 -3.14058 D10 0.00325 -0.00000 -0.00021 0.00045 0.00024 0.00350 D11 -3.12608 -0.00002 0.00063 -0.00098 -0.00035 -3.12643 D12 3.14063 -0.00002 0.00009 -0.00093 -0.00084 3.13979 D13 0.01130 -0.00003 0.00092 -0.00236 -0.00143 0.00987 D14 -1.62383 -0.00010 -0.00003 -0.00004 -0.00007 -1.62390 D15 2.50398 0.00004 -0.00034 0.00181 0.00147 2.50545 D16 0.47556 0.00003 -0.00002 0.00138 0.00135 0.47691 D17 1.52241 -0.00008 -0.00035 0.00148 0.00113 1.52354 D18 -0.63296 0.00006 -0.00066 0.00333 0.00267 -0.63030 D19 -2.66139 0.00005 -0.00035 0.00290 0.00255 -2.65883 D20 0.00183 0.00005 0.00019 0.00093 0.00111 0.00294 D21 3.13742 -0.00002 -0.00005 -0.00015 -0.00021 3.13721 D22 0.00003 -0.00005 -0.00031 -0.00067 -0.00098 -0.00094 D23 -3.13544 0.00002 -0.00006 0.00043 0.00037 -3.13507 D24 -0.00198 0.00003 0.00030 0.00010 0.00040 -0.00158 D25 3.12690 0.00004 -0.00057 0.00158 0.00101 3.12791 D26 -0.00327 -0.00014 -0.00052 -0.00391 -0.00442 -0.00769 D27 -3.12378 -0.00002 0.00179 -0.00181 -0.00003 -3.12380 D28 0.01063 0.00005 0.00074 0.00038 0.00112 0.01175 D29 3.13740 0.00005 0.00029 0.00148 0.00177 3.13917 D30 0.94394 -0.00001 0.00143 0.00713 0.00856 0.95250 D31 3.04944 0.00019 0.00297 0.00683 0.00980 3.05924 D32 -1.10908 0.00029 0.00294 0.00639 0.00933 -1.09975 D33 3.07865 -0.00017 0.00149 0.00541 0.00690 3.08554 D34 -1.09904 0.00003 0.00304 0.00510 0.00814 -1.09091 D35 1.02562 0.00013 0.00300 0.00466 0.00767 1.03329 D36 -1.12494 -0.00016 0.00138 0.00559 0.00697 -1.11796 D37 0.98056 0.00004 0.00293 0.00529 0.00821 0.98878 D38 3.10523 0.00013 0.00290 0.00485 0.00774 3.11297 D39 -1.10057 0.00017 0.00481 0.00062 0.00543 -1.09514 D40 1.04513 0.00027 0.00667 0.00011 0.00678 1.05192 D41 3.09949 0.00027 0.00588 0.00085 0.00673 3.10622 D42 3.08452 -0.00017 0.00388 0.00012 0.00400 3.08851 D43 -1.05297 -0.00006 0.00574 -0.00039 0.00535 -1.04762 D44 1.00138 -0.00007 0.00495 0.00035 0.00530 1.00668 D45 0.96402 0.00005 0.00437 0.00054 0.00491 0.96893 D46 3.10973 0.00016 0.00623 0.00004 0.00626 3.11599 D47 -1.11911 0.00015 0.00543 0.00078 0.00621 -1.11290 D48 -0.02143 0.00009 0.00792 -0.00211 0.00581 -0.01562 D49 3.13023 0.00014 0.00872 -0.00261 0.00611 3.13634 D50 2.05879 0.00013 0.00712 -0.00121 0.00591 2.06469 D51 -1.07274 0.00017 0.00792 -0.00172 0.00620 -1.06653 D52 -2.12001 0.00004 0.00710 -0.00142 0.00568 -2.11433 D53 1.03165 0.00008 0.00790 -0.00192 0.00598 1.03763 D54 1.03269 0.00026 0.00217 -0.00132 0.00085 1.03354 D55 3.12494 0.00025 0.00212 -0.00133 0.00080 3.12574 D56 -1.07525 0.00026 0.00178 -0.00073 0.00105 -1.07420 D57 -1.12468 -0.00029 -0.00054 -0.00097 -0.00151 -1.12618 D58 0.96757 -0.00030 -0.00058 -0.00098 -0.00156 0.96601 D59 3.05057 -0.00029 -0.00092 -0.00039 -0.00131 3.04926 D60 3.10728 0.00003 0.00129 -0.00183 -0.00054 3.10674 D61 -1.08365 0.00002 0.00124 -0.00184 -0.00059 -1.08424 D62 0.99934 0.00004 0.00090 -0.00125 -0.00035 0.99900 D63 2.33947 0.00008 0.00172 -0.00431 -0.00259 2.33688 D64 -0.82505 -0.00005 -0.00077 -0.00660 -0.00737 -0.83242 D65 -1.76985 0.00003 0.00345 -0.00498 -0.00153 -1.77138 D66 1.34882 -0.00009 0.00095 -0.00727 -0.00631 1.34250 D67 0.28778 -0.00004 0.00198 -0.00445 -0.00248 0.28530 D68 -2.87674 -0.00016 -0.00052 -0.00674 -0.00726 -2.88400 D69 -0.01297 0.00006 -0.00062 0.00331 0.00269 -0.01028 D70 -3.13859 0.00006 -0.00013 0.00212 0.00199 -3.13660 D71 3.10821 -0.00001 -0.00036 0.00077 0.00041 3.10862 D72 -0.01741 -0.00001 0.00013 -0.00042 -0.00029 -0.01770 D73 2.86810 0.00005 -0.00044 0.00320 0.00276 2.87087 D74 -0.27623 0.00005 -0.00048 0.00333 0.00284 -0.27339 D75 -0.29032 0.00005 -0.00095 0.00446 0.00350 -0.28681 D76 2.84853 0.00005 -0.00100 0.00458 0.00358 2.85212 D77 3.12918 0.00000 0.00005 0.00009 0.00014 3.12932 D78 -0.02834 0.00001 0.00030 -0.00003 0.00027 -0.02807 D79 -0.00971 0.00000 0.00009 -0.00003 0.00006 -0.00965 D80 3.11596 0.00001 0.00034 -0.00015 0.00019 3.11615 D81 -3.13113 -0.00001 -0.00008 -0.00012 -0.00019 -3.13132 D82 0.00214 -0.00001 -0.00025 0.00011 -0.00014 0.00201 D83 0.00779 -0.00001 -0.00012 0.00000 -0.00011 0.00768 D84 3.14106 -0.00001 -0.00029 0.00023 -0.00006 3.14100 D85 0.00546 0.00000 0.00002 0.00004 0.00006 0.00553 D86 3.13829 0.00001 0.00010 -0.00003 0.00007 3.13836 D87 -3.12044 -0.00001 -0.00022 0.00015 -0.00007 -3.12051 D88 0.01239 -0.00001 -0.00015 0.00008 -0.00007 0.01233 D89 3.13950 -0.00000 -0.00008 0.00004 -0.00004 3.13946 D90 0.00086 -0.00001 -0.00011 -0.00002 -0.00013 0.00073 D91 0.00666 -0.00000 -0.00016 0.00011 -0.00005 0.00661 D92 -3.13199 -0.00001 -0.00019 0.00005 -0.00014 -3.13212 D93 -3.14138 -0.00000 0.00006 -0.00007 -0.00001 -3.14139 D94 0.00304 0.00000 0.00021 -0.00024 -0.00002 0.00302 D95 -0.00274 0.00000 0.00009 -0.00001 0.00008 -0.00267 D96 -3.14151 0.00001 0.00024 -0.00018 0.00006 -3.14144 D97 -0.00166 0.00000 0.00003 0.00002 0.00005 -0.00162 D98 -3.13492 0.00000 0.00020 -0.00020 -0.00001 -3.13493 D99 3.13709 -0.00000 -0.00013 0.00019 0.00006 3.13715 D100 0.00383 -0.00000 0.00004 -0.00004 0.00000 0.00384 D101 -3.13268 0.00001 0.00033 -0.00036 -0.00003 -3.13271 D102 0.01133 0.00003 0.00097 -0.00093 0.00003 0.01137 D103 -0.00051 -0.00003 -0.00042 0.00011 -0.00031 -0.00081 D104 -3.13968 -0.00001 0.00022 -0.00046 -0.00024 -3.13993 D105 -0.00769 0.00004 0.00072 -0.00053 0.00020 -0.00749 D106 3.13424 -0.00002 -0.00045 0.00039 -0.00006 3.13417 D107 -3.13957 0.00008 0.00150 -0.00102 0.00048 -3.13909 D108 0.00235 0.00002 0.00033 -0.00010 0.00023 0.00258 D109 3.14050 0.00001 0.00013 -0.00006 0.00008 3.14058 D110 -0.00144 0.00002 0.00015 0.00012 0.00027 -0.00117 D111 -0.00352 -0.00001 -0.00051 0.00052 0.00001 -0.00351 D112 3.13773 0.00000 -0.00049 0.00070 0.00021 3.13793 D113 -3.14036 0.00001 0.00025 -0.00018 0.00008 -3.14028 D114 0.00105 0.00000 -0.00003 0.00016 0.00013 0.00119 D115 0.00158 0.00000 0.00024 -0.00036 -0.00012 0.00146 D116 -3.14019 -0.00001 -0.00004 -0.00002 -0.00006 -3.14025 D117 0.00022 -0.00001 -0.00033 0.00035 0.00002 0.00025 D118 -3.14091 -0.00002 -0.00057 0.00059 0.00002 -3.14089 D119 -3.14119 -0.00000 -0.00005 0.00001 -0.00004 -3.14122 D120 0.00087 -0.00001 -0.00028 0.00024 -0.00004 0.00083 D121 3.13968 -0.00006 -0.00110 0.00076 -0.00034 3.13934 D122 -0.00224 0.00000 0.00005 -0.00013 -0.00009 -0.00232 D123 -0.00237 -0.00005 -0.00087 0.00053 -0.00033 -0.00270 D124 3.13890 0.00001 0.00028 -0.00036 -0.00008 3.13882 Item Value Threshold Converged? Maximum Force 0.000739 0.000450 NO RMS Force 0.000163 0.000300 YES Maximum Displacement 0.069817 0.001800 NO RMS Displacement 0.013108 0.001200 NO Predicted change in Energy=-1.669685D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.946111 8.038783 6.747554 2 9 0 -1.994328 10.803240 2.727399 3 9 0 2.433772 9.291321 -0.049348 4 8 0 1.109283 8.451522 4.493336 5 7 0 1.103189 11.292270 5.066977 6 7 0 2.109153 11.106428 5.964167 7 7 0 2.627291 12.782526 4.539754 8 7 0 -0.482220 7.371784 6.513648 9 7 0 3.736854 4.060632 11.959492 10 6 0 2.995635 12.018745 5.605461 11 6 0 1.433966 12.297177 4.231176 12 6 0 -0.102841 10.475629 5.103590 13 6 0 -0.041929 9.217695 4.179530 14 6 0 -1.345126 8.361114 4.400365 15 6 0 -1.405043 7.132752 3.469324 16 6 0 -1.457186 7.912297 5.838613 17 6 0 -2.159111 7.314409 8.100390 18 6 0 -0.851169 7.030385 7.803513 19 6 0 2.963729 4.565534 11.262582 20 6 0 0.132168 6.404192 8.704042 21 6 0 -0.089544 6.338368 10.089727 22 6 0 0.831928 5.735340 10.931267 23 6 0 2.009397 5.185885 10.399540 24 6 0 2.246508 5.251519 9.018538 25 6 0 1.315951 5.855517 8.185502 26 6 0 0.087741 9.640898 2.712133 27 6 0 1.212216 9.271923 1.966405 28 6 0 1.324253 9.668298 0.645091 29 6 0 0.363331 10.427303 0.000268 30 6 0 -0.761935 10.803004 0.729209 31 6 0 -0.873485 10.408368 2.051605 32 1 0 3.930811 12.141088 6.130832 33 1 0 0.789752 12.642927 3.438193 34 1 0 0.923944 7.978440 5.327446 35 1 0 -2.201090 9.001159 4.182347 36 1 0 -2.703740 7.126978 9.011750 37 1 0 -0.982131 6.773817 10.520932 38 1 0 0.649367 5.694509 11.997603 39 1 0 3.153466 4.828679 8.605032 40 1 0 1.500545 5.898079 7.120555 41 1 0 1.988531 8.676513 2.424380 42 1 0 0.487851 10.715978 -1.035167 43 1 0 -1.549139 11.396095 0.281702 44 1 0 -0.951089 11.104583 4.837083 45 1 0 -0.223966 10.157452 6.137364 46 1 0 -0.545427 6.480269 3.629283 47 1 0 -2.313725 6.560838 3.666975 48 1 0 -1.419657 7.440750 2.422799 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.970892 0.000000 3 F 8.758417 5.440983 0.000000 4 O 4.658120 4.275688 4.805779 0.000000 5 N 5.459519 3.912466 5.652524 2.898094 0.000000 6 N 5.964884 5.235183 6.289861 3.195561 1.360680 7 N 7.644625 5.344301 5.769386 4.589563 2.195840 8 N 2.563271 5.328887 7.433744 2.789333 4.469518 9 N 9.362265 12.788305 13.163221 9.051383 10.331483 10 C 7.242156 5.887310 6.303285 4.185717 2.097399 11 C 6.606902 4.030681 5.325191 3.868230 1.348264 12 C 4.089624 3.054723 5.864278 2.436938 1.456967 13 C 4.052019 2.904221 4.900809 1.418021 2.530360 14 C 2.859431 3.030554 5.911455 2.457832 3.876892 15 C 3.733976 3.790803 5.637107 3.018210 5.113249 16 C 1.749021 4.280855 7.190921 2.947422 4.309891 17 C 1.724601 6.408441 9.561432 4.998627 5.972234 18 C 2.553565 6.427144 8.807388 4.101253 5.428794 19 C 8.208236 11.676499 12.270846 8.022628 9.332529 20 C 3.996941 7.719706 9.500249 4.782924 6.169638 21 C 4.713969 8.818569 10.857620 6.101000 7.154843 22 C 6.089572 10.048621 11.652674 6.992963 8.083499 23 C 6.784769 10.317278 11.234499 6.808659 8.157535 24 C 6.315814 9.401316 9.928829 5.657806 7.308399 25 C 4.999951 8.076434 8.992610 4.518191 6.271264 26 C 5.296759 2.384593 3.640308 2.372940 3.050157 27 C 6.455363 3.634002 2.357081 2.658765 3.702329 28 C 7.624394 4.078858 1.362127 4.041750 4.715849 29 C 7.885639 3.624518 2.362126 4.964656 5.192986 30 C 6.973666 2.347670 3.619928 4.816593 4.747031 31 C 5.653553 1.367081 4.074278 3.704412 3.712276 32 H 8.031271 6.962791 6.968280 4.924968 3.138108 33 H 6.790190 3.411858 5.108718 4.333970 2.139031 34 H 4.122824 4.822452 5.736998 0.976677 3.328880 35 H 2.839280 2.325322 6.282785 3.370072 4.117041 36 H 2.452898 7.315137 10.638698 6.058847 6.885027 37 H 4.437988 8.831758 11.390217 6.597017 7.383130 38 H 6.781304 10.909854 12.698432 8.007913 8.920451 39 H 7.138615 9.835737 9.763782 5.848908 7.648495 40 H 4.949191 7.454834 7.987022 3.684486 5.785531 41 H 6.591451 4.525257 2.587578 2.259264 3.822216 42 H 8.917972 4.508406 2.605397 6.006520 6.160107 43 H 7.418243 2.555603 4.516995 5.785808 5.472155 44 H 4.126638 2.372746 6.214693 3.376688 2.075605 45 H 3.503022 3.896034 6.788900 2.718562 2.048141 46 H 4.232714 4.647665 5.505449 2.714865 5.285854 47 H 3.474795 4.356925 6.618559 3.996817 6.001813 48 H 4.625064 3.424817 4.938121 3.421158 5.309486 6 7 8 9 10 6 N 0.000000 7 N 2.259806 0.000000 8 N 4.578723 6.545337 0.000000 9 N 9.393432 11.504568 7.643398 0.000000 10 C 1.321682 1.361900 5.874906 10.210518 0.000000 11 C 2.208398 1.324692 5.756817 11.526961 2.098808 12 C 2.455895 3.618467 3.430167 10.143907 3.497661 13 C 3.373336 4.467943 3.008213 10.069871 4.371036 14 C 4.681268 5.945452 2.487839 10.072788 5.802820 15 C 5.862074 7.023210 3.190085 10.390379 6.913897 16 C 4.789260 6.487612 1.303221 8.903849 6.061756 17 C 6.095977 8.092470 2.309331 7.761581 7.411265 18 C 5.362912 7.472545 1.384351 6.865971 6.671811 19 C 8.460897 10.622079 6.503997 1.156863 9.357050 20 C 5.790199 8.015614 2.472151 5.392957 7.023094 21 C 6.677493 8.928077 3.743058 4.829640 7.867252 22 C 7.426437 9.681818 4.890838 3.507205 8.516279 23 C 7.398331 9.613939 5.107491 2.585295 8.404988 24 C 6.605151 8.770438 4.268016 3.505503 7.616143 25 C 5.756350 7.936910 2.885754 4.829636 6.889363 26 C 4.099953 4.433885 4.463770 11.400397 4.741451 27 C 4.489099 4.576996 5.211436 11.549595 4.895748 28 C 5.565686 5.154097 6.555706 12.856214 5.737891 29 C 6.251176 5.592810 7.243981 13.962027 6.393739 30 C 5.978294 5.470430 6.731362 13.849835 6.274965 31 C 4.969061 4.907437 5.411447 12.637849 5.494843 32 H 2.101603 2.154562 6.509044 9.965172 1.079600 33 H 3.237621 2.146968 6.233881 12.448041 3.154770 34 H 3.405062 5.157624 1.937112 8.200349 4.548985 35 H 5.117151 6.143268 3.323303 10.961385 6.175519 36 H 6.948936 8.966820 3.351954 7.718349 8.247124 37 H 7.006544 9.214500 4.082377 5.630243 8.215458 38 H 8.235423 10.477198 5.845297 3.493363 9.293030 39 H 6.890202 8.948018 4.905046 3.490364 7.792264 40 H 5.369780 7.438125 2.543914 5.638493 6.480228 41 H 4.295245 4.662849 4.952680 10.736916 4.722717 42 H 7.195259 6.318826 8.313199 14.956966 7.216933 43 H 6.764423 6.123378 7.494701 14.768938 7.027451 44 H 3.261196 3.963420 4.118798 11.059962 4.123436 45 H 2.524678 4.192021 2.822805 9.314316 3.756749 46 H 5.822356 7.114319 3.019661 9.673932 6.864337 47 H 6.745468 7.992796 3.480746 10.565338 7.857212 48 H 6.199273 7.028076 4.197450 11.356201 7.112115 11 12 13 14 15 11 C 0.000000 12 C 2.537896 0.000000 13 C 3.415281 1.562049 0.000000 14 C 4.821262 2.551269 1.575062 0.000000 15 C 5.942362 3.942256 2.590262 1.542498 0.000000 16 C 5.492703 2.990850 2.541568 1.510811 2.494782 17 C 7.260096 4.816884 4.845420 3.930438 4.695571 18 C 6.761844 4.440640 4.309576 3.687308 4.370634 19 C 10.562156 9.070075 8.991451 8.947774 9.295786 20 C 7.511889 5.440136 5.330789 4.953137 5.504188 21 C 8.494181 6.479095 6.574437 6.167400 6.796420 22 C 9.397413 7.570070 7.646985 7.367967 7.914379 23 C 9.431347 7.777534 7.691031 7.571327 7.967220 24 C 8.556890 6.938126 6.662094 6.625477 6.904104 25 C 7.559471 5.732067 5.403322 5.261806 5.592626 26 C 3.342997 2.540111 1.532700 2.557554 3.015383 27 C 3.785567 3.608354 2.544356 3.646058 3.699306 28 C 4.447813 4.750431 3.815987 4.789196 4.674863 29 C 4.747975 5.124797 4.369625 5.152554 5.100545 30 C 4.395259 4.435852 3.864754 4.447508 4.625210 31 C 3.693570 3.148497 2.576287 3.151249 3.608620 32 H 3.141225 4.483227 5.304382 6.717010 7.787065 33 H 1.078599 2.875317 3.601873 4.880307 5.931282 34 H 4.484799 2.709309 1.945861 2.480845 3.097093 35 H 4.907112 2.724959 2.169993 1.090809 2.152448 36 H 8.167341 5.766442 5.899718 4.963244 5.692550 37 H 8.712409 6.619982 6.860751 6.333452 7.073391 38 H 10.223904 8.423321 8.603080 8.294986 8.889358 39 H 8.824158 7.399438 7.004219 7.098918 7.243221 40 H 7.021495 5.252900 4.695605 4.643685 4.826836 41 H 4.084270 3.845624 2.737919 3.888092 3.871879 42 H 5.579398 6.171792 5.451475 6.200822 6.059125 43 H 5.030825 5.117581 4.712767 5.120168 5.325203 44 H 2.734573 1.089097 2.195289 2.805817 4.225195 45 H 3.310698 1.088392 2.179311 2.738794 4.202640 46 H 6.173871 4.281631 2.837214 2.184414 1.090991 47 H 6.875252 4.719901 3.533080 2.171875 1.091722 48 H 5.915934 4.258067 2.853379 2.182520 1.091004 16 17 18 19 20 16 C 0.000000 17 C 2.442500 0.000000 18 C 2.237377 1.370955 0.000000 19 C 7.756594 6.618101 5.709124 0.000000 20 C 3.607092 2.538278 1.473100 4.236098 0.000000 21 C 4.734941 3.032033 2.507137 3.720350 1.404853 22 C 5.992855 4.410629 3.780583 2.454137 2.428489 23 C 6.344492 5.214707 4.280698 1.428435 2.807663 24 C 5.559588 4.950556 3.773097 2.453714 2.428579 25 C 4.174748 3.769837 2.494522 3.721243 1.404019 26 C 3.892266 6.284441 5.798144 10.350884 6.810375 27 C 4.895741 7.267977 6.584366 10.565832 7.401766 28 C 6.147569 8.558978 7.933098 11.893577 8.776226 29 C 6.612549 9.036858 8.596783 12.960020 9.591378 30 C 5.911477 8.273856 8.017879 12.796036 9.151334 31 C 4.573020 6.914710 6.670511 11.563089 7.829411 32 H 6.855551 8.016429 7.196143 9.201038 7.345956 33 H 5.761042 7.669744 7.297209 11.453886 8.190445 34 H 2.436277 4.199451 3.190727 7.143843 3.808749 35 H 2.117128 4.265905 4.338096 9.822415 5.712622 36 H 3.498489 1.078113 2.213862 6.614185 2.942700 37 H 4.842100 2.745277 2.732645 4.582179 2.163186 38 H 6.876722 5.069506 4.650437 2.677893 3.408620 39 H 6.198377 5.887019 4.639724 2.677278 3.408853 40 H 3.801134 4.044645 2.697982 4.590530 2.153145 41 H 4.910598 7.160681 6.301484 9.796171 6.931355 42 H 7.674154 10.101261 9.669479 13.971133 10.656932 43 H 6.559311 8.841047 8.724919 13.696797 9.933866 44 H 3.383768 5.145280 5.040712 9.968550 6.182272 45 H 2.578915 3.959943 3.598330 8.227928 4.560880 46 H 2.786242 4.826030 4.221409 8.616707 5.120361 47 H 2.697426 4.499660 4.412537 9.461818 5.601694 48 H 3.448412 5.726935 5.426200 10.277290 6.552604 21 22 23 24 25 21 C 0.000000 22 C 1.385982 0.000000 23 C 2.414489 1.403947 0.000000 24 C 2.790310 2.427685 1.402745 0.000000 25 C 2.415499 2.790690 2.414796 1.387336 0.000000 26 C 8.084987 9.130244 9.090441 7.981082 6.767228 27 C 8.734340 9.644729 9.404731 8.183276 7.096461 28 C 10.113773 11.023428 10.756892 9.511736 8.449566 29 C 10.895947 11.904656 11.761243 10.567133 9.423734 30 C 10.392515 11.502330 11.521614 10.420302 9.186487 31 C 9.043831 10.178116 10.260281 9.212254 7.946495 32 H 8.093680 8.583755 8.383826 7.657799 7.111087 33 H 9.206711 10.191305 10.274013 9.375250 8.299564 34 H 5.137735 6.036786 5.890901 4.775923 3.581753 35 H 6.815146 8.087812 8.422470 7.565030 6.187882 36 H 2.935636 4.257013 5.282752 5.293615 4.296186 37 H 1.082711 2.130169 3.389027 3.872814 3.402747 38 H 2.144885 1.082620 2.159209 3.409094 3.873289 39 H 3.873060 3.409243 2.157950 1.082752 2.146360 40 H 3.396796 3.872346 3.393802 2.139356 1.081665 41 H 8.279062 9.074986 8.705636 7.435057 6.449877 42 H 11.969132 12.966136 12.792558 11.577141 10.456126 43 H 11.131414 12.293367 12.393568 11.335566 10.068604 44 H 7.144881 8.315467 8.645020 7.871947 6.626014 45 H 5.497694 6.606928 6.918853 6.202628 5.007280 46 H 6.478063 7.467999 7.351118 6.192641 4.961267 47 H 6.800604 7.959053 8.118332 7.151872 5.838588 48 H 7.859149 8.965048 8.970575 7.857307 6.573070 26 27 28 29 30 26 C 0.000000 27 C 1.398820 0.000000 28 C 2.408812 1.384028 0.000000 29 C 2.837005 2.433352 1.383928 0.000000 30 C 2.450393 2.787855 2.376302 1.392383 0.000000 31 C 1.396161 2.376745 2.712202 2.395424 1.384525 32 H 5.719060 5.741543 6.557605 7.297108 7.279413 33 H 3.167359 3.702472 4.115279 4.112196 3.623760 34 H 3.209807 3.612865 4.994028 5.889825 5.653683 35 H 2.794556 4.078526 5.038383 5.108809 4.152346 36 H 7.334666 8.341006 9.627253 10.075012 9.267375 37 H 8.387021 9.177997 10.546547 11.217959 10.590594 38 H 10.104917 10.664878 12.046825 12.900279 12.452517 39 H 8.202583 8.220842 9.493608 10.638205 10.632568 40 H 5.953057 6.166946 7.495149 8.515023 8.368178 41 H 2.150777 1.080240 2.142608 3.403359 3.867897 42 H 3.918947 3.408729 2.149528 1.082111 2.163922 43 H 3.415712 3.869807 3.372494 2.162245 1.082455 44 H 2.781538 4.034765 4.981254 5.057785 4.123270 45 H 3.477959 4.499298 5.727244 6.171036 5.473051 46 H 3.351364 3.694294 4.750225 5.438259 5.209927 47 H 4.020638 4.761742 5.658885 5.963298 5.388367 48 H 2.682650 3.238556 3.956167 4.238774 3.821727 31 32 33 34 35 31 C 0.000000 32 H 6.536335 0.000000 33 H 3.111629 4.167541 0.000000 34 H 4.457178 5.197530 5.034354 0.000000 35 H 2.877992 7.159327 4.770888 3.481816 0.000000 36 H 7.909549 8.801037 8.584562 5.240150 5.204646 37 H 9.216902 8.498092 9.367562 5.661849 6.828219 38 H 11.111364 9.313713 11.025593 7.055687 8.951942 39 H 9.502456 7.758689 9.661565 5.063036 8.101913 40 H 7.188392 6.772068 7.717382 2.806352 5.653695 41 H 3.365920 5.432635 4.265832 3.169928 4.555081 42 H 3.387627 8.076909 4.880084 6.940254 6.115019 43 H 2.136508 8.049670 4.121703 6.576932 4.623396 44 H 2.872217 5.155684 2.711811 3.678175 2.532899 45 H 4.144667 4.604023 3.806670 2.592636 3.011333 46 H 4.245781 7.638018 6.308531 2.699504 3.066266 47 H 4.414431 8.729491 6.831963 3.905030 2.496690 48 H 3.040205 8.029333 5.742400 3.770749 2.478209 36 37 38 39 40 36 H 0.000000 37 H 2.316526 0.000000 38 H 4.712814 2.450968 0.000000 39 H 6.305114 4.955541 4.304615 0.000000 40 H 4.771040 4.300367 4.954951 2.465651 0.000000 41 H 8.234799 8.831718 10.115943 7.373152 5.478311 42 H 11.135875 12.298167 13.967617 11.606000 9.526463 43 H 9.786327 11.248502 13.213774 11.598416 9.289707 44 H 6.026688 7.145812 9.116106 8.392364 6.191319 45 H 4.857483 5.589228 7.417746 6.774382 4.699240 46 H 5.835023 6.911708 8.489624 6.416201 4.088267 47 H 5.388807 6.985358 8.884244 7.568022 5.187978 48 H 6.720237 8.137320 9.950230 8.121352 5.742501 41 42 43 44 45 41 H 0.000000 42 H 4.287181 0.000000 43 H 4.949979 2.519132 0.000000 44 H 4.511987 6.058455 4.603710 0.000000 45 H 4.568871 7.229373 6.130179 1.765360 0.000000 46 H 3.563176 6.384825 6.031507 4.796626 4.462676 47 H 4.952730 6.871984 5.951838 4.885852 4.837928 48 H 3.625308 5.130618 4.499535 4.412708 4.754801 46 47 48 46 H 0.000000 47 H 1.770534 0.000000 48 H 1.772683 1.766799 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): 0.2254238 0.0707450 0.0649286 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 3101.2332909485 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ 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-111028.chk" B after Tr= -0.010256 0.001473 -0.001201 Rot= 1.000000 -0.000015 -0.000083 0.000243 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= 41158848. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2404. Iteration 1 A*A^-1 deviation from orthogonality is 1.79D-15 for 3323 3050. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2404. Iteration 1 A^-1*A deviation from orthogonality is 2.40D-15 for 1728 1462. Error on total polarization charges = 0.02257 SCF Done: E(RB3LYP) = -1795.82747570 A.U. after 11 cycles NFock= 11 Conv=0.73D-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 0.000105768 0.000140240 0.000110777 2 9 -0.000012498 0.000044223 -0.000013281 3 9 -0.000087966 0.000031984 0.000054217 4 8 -0.000063561 -0.000030893 0.000022945 5 7 -0.000024890 -0.000156766 0.000006889 6 7 0.000029135 0.000059820 -0.000135545 7 7 -0.000069986 -0.000094679 0.000022084 8 7 0.000121404 -0.000000513 -0.000005690 9 7 0.000027889 0.000054107 0.000112029 10 6 0.000160280 0.000050962 0.000113139 11 6 -0.000017640 0.000156020 -0.000044905 12 6 0.000007015 0.000183652 0.000061340 13 6 0.000129951 -0.000106708 0.000121143 14 6 -0.000101280 -0.000076073 -0.000006097 15 6 0.000022903 0.000018558 -0.000033306 16 6 -0.000145779 -0.000082538 -0.000016777 17 6 -0.000053873 -0.000115947 0.000024861 18 6 -0.000044013 0.000117767 -0.000028732 19 6 -0.000067480 -0.000099760 -0.000256319 20 6 -0.000047254 0.000041123 -0.000004852 21 6 -0.000031832 -0.000030671 0.000130189 22 6 -0.000132485 0.000081261 0.000056430 23 6 0.000038119 0.000045560 0.000052943 24 6 0.000060936 -0.000009271 -0.000081917 25 6 0.000139897 -0.000043800 -0.000025353 26 6 0.000078522 0.000044998 -0.000002215 27 6 -0.000049591 0.000004733 0.000032332 28 6 0.000158675 -0.000057173 -0.000125084 29 6 -0.000100335 0.000041077 0.000080652 30 6 0.000001007 0.000016383 -0.000021382 31 6 0.000014166 -0.000062337 -0.000098706 32 1 0.000001723 -0.000005271 0.000010112 33 1 -0.000005444 -0.000036767 0.000017753 34 1 -0.000027626 0.000045251 -0.000094560 35 1 0.000016145 -0.000122102 0.000026977 36 1 -0.000022454 -0.000000238 -0.000001552 37 1 0.000016354 -0.000045385 0.000026842 38 1 -0.000040280 0.000016266 0.000009330 39 1 0.000014522 -0.000002335 -0.000041750 40 1 0.000023735 -0.000021409 0.000016288 41 1 -0.000009306 -0.000004470 0.000005260 42 1 0.000005958 -0.000001018 -0.000011742 43 1 0.000007104 -0.000001543 -0.000003646 44 1 0.000014514 -0.000065957 0.000020032 45 1 -0.000062785 0.000030932 -0.000052035 46 1 -0.000004337 0.000003318 0.000007616 47 1 0.000028641 0.000037889 -0.000001342 48 1 -0.000001668 0.000007498 -0.000035391 ------------------------------------------------------------------- Cartesian Forces: Max 0.000256319 RMS 0.000069580 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000185432 RMS 0.000045409 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= -1.61D-05 DEPred=-1.67D-05 R= 9.66D-01 TightC=F SS= 1.41D+00 RLast= 3.86D-02 DXNew= 7.1352D-01 1.1594D-01 Trust test= 9.66D-01 RLast= 3.86D-02 DXMaxT set to 4.24D-01 ITU= 1 0 1 0 -1 1 0 Eigenvalues --- 0.00229 0.00249 0.00398 0.00651 0.00749 Eigenvalues --- 0.00937 0.01069 0.01248 0.01459 0.01559 Eigenvalues --- 0.01667 0.01761 0.01770 0.01919 0.01972 Eigenvalues --- 0.02054 0.02058 0.02116 0.02122 0.02141 Eigenvalues --- 0.02157 0.02158 0.02161 0.02182 0.02188 Eigenvalues --- 0.02195 0.02199 0.02228 0.02236 0.02251 Eigenvalues --- 0.02268 0.02284 0.02300 0.02424 0.02436 Eigenvalues --- 0.02490 0.02751 0.02982 0.04331 0.04461 Eigenvalues --- 0.04975 0.05365 0.05433 0.05467 0.05590 Eigenvalues --- 0.05946 0.06773 0.07992 0.09697 0.12817 Eigenvalues --- 0.15651 0.15904 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16016 0.16092 0.16317 0.17783 Eigenvalues --- 0.18098 0.19248 0.20638 0.21883 0.22014 Eigenvalues --- 0.22367 0.22815 0.23103 0.23587 0.23705 Eigenvalues --- 0.24076 0.24107 0.24589 0.24925 0.24990 Eigenvalues --- 0.24999 0.25000 0.25049 0.25274 0.25585 Eigenvalues --- 0.26542 0.26982 0.28319 0.28781 0.29308 Eigenvalues --- 0.29537 0.31584 0.32469 0.34575 0.34672 Eigenvalues --- 0.34748 0.34803 0.34955 0.35083 0.35332 Eigenvalues --- 0.35590 0.35636 0.35646 0.35677 0.35724 Eigenvalues --- 0.35780 0.35922 0.36130 0.36155 0.36246 Eigenvalues --- 0.37243 0.37451 0.40969 0.41467 0.42085 Eigenvalues --- 0.42174 0.42763 0.43247 0.45168 0.45796 Eigenvalues --- 0.46277 0.46420 0.46474 0.46797 0.46956 Eigenvalues --- 0.47845 0.48163 0.48219 0.49131 0.50637 Eigenvalues --- 0.51017 0.51623 0.53167 0.54049 0.58897 Eigenvalues --- 0.62650 0.64263 1.30352 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 1 RFO step: Lambda=-9.04069689D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.51959 -0.26430 0.05899 -0.11678 -0.07070 RFO-DIIS coefs: -0.09309 -0.03371 Iteration 1 RMS(Cart)= 0.00898871 RMS(Int)= 0.00001545 Iteration 2 RMS(Cart)= 0.00003122 RMS(Int)= 0.00000156 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000156 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30517 0.00001 -0.00086 0.00043 -0.00043 3.30474 R2 3.25902 -0.00004 0.00011 -0.00008 0.00003 3.25905 R3 2.58341 0.00002 0.00002 0.00012 0.00014 2.58355 R4 2.57405 -0.00011 0.00043 -0.00074 -0.00030 2.57374 R5 2.67967 -0.00010 0.00015 -0.00069 -0.00054 2.67913 R6 1.84565 -0.00010 0.00027 -0.00053 -0.00026 1.84539 R7 2.57131 0.00004 -0.00019 0.00026 0.00007 2.57138 R8 2.54785 0.00005 -0.00004 0.00020 0.00016 2.54801 R9 2.75327 0.00004 -0.00024 -0.00011 -0.00035 2.75292 R10 2.49762 0.00001 0.00011 0.00001 0.00012 2.49774 R11 2.57362 0.00002 -0.00022 0.00004 -0.00018 2.57344 R12 2.50330 0.00002 -0.00011 0.00002 -0.00009 2.50322 R13 2.46273 0.00004 0.00023 -0.00007 0.00016 2.46289 R14 2.61604 0.00003 -0.00012 0.00009 -0.00002 2.61602 R15 2.18615 0.00006 -0.00015 0.00002 -0.00013 2.18603 R16 2.04015 0.00001 -0.00001 0.00007 0.00006 2.04021 R17 2.03826 -0.00002 0.00010 -0.00004 0.00006 2.03832 R18 2.95184 0.00011 -0.00050 0.00063 0.00012 2.95197 R19 2.05809 -0.00005 0.00027 -0.00022 0.00005 2.05814 R20 2.05676 -0.00005 0.00026 -0.00018 0.00008 2.05684 R21 2.97644 0.00012 -0.00042 0.00044 0.00002 2.97645 R22 2.89638 0.00012 -0.00037 0.00064 0.00027 2.89665 R23 2.91490 -0.00002 0.00012 -0.00016 -0.00003 2.91487 R24 2.85502 0.00007 -0.00008 0.00025 0.00017 2.85519 R25 2.06133 -0.00009 0.00020 -0.00025 -0.00005 2.06128 R26 2.06167 -0.00000 0.00001 -0.00003 -0.00002 2.06166 R27 2.06305 -0.00004 0.00014 -0.00017 -0.00003 2.06302 R28 2.06170 0.00004 -0.00006 0.00016 0.00010 2.06180 R29 2.59073 0.00001 0.00010 -0.00001 0.00009 2.59082 R30 2.03734 0.00001 -0.00005 0.00005 0.00000 2.03734 R31 2.78376 0.00000 0.00001 -0.00001 -0.00000 2.78375 R32 2.69935 -0.00009 0.00032 -0.00026 0.00007 2.69942 R33 2.65479 0.00011 -0.00023 0.00028 0.00004 2.65483 R34 2.65321 0.00015 -0.00038 0.00042 0.00004 2.65325 R35 2.61913 -0.00011 0.00008 -0.00030 -0.00022 2.61890 R36 2.04603 -0.00002 0.00003 -0.00004 -0.00000 2.04602 R37 2.65308 0.00016 -0.00033 0.00045 0.00011 2.65319 R38 2.04586 0.00002 -0.00001 0.00008 0.00007 2.04593 R39 2.65080 0.00006 -0.00023 0.00015 -0.00008 2.65072 R40 2.62169 -0.00009 0.00018 -0.00028 -0.00011 2.62158 R41 2.04611 0.00003 -0.00004 0.00012 0.00009 2.04619 R42 2.04405 -0.00001 0.00002 -0.00004 -0.00002 2.04403 R43 2.64339 -0.00001 -0.00008 0.00000 -0.00008 2.64331 R44 2.63836 0.00007 0.00005 0.00014 0.00019 2.63855 R45 2.61543 0.00005 -0.00010 0.00023 0.00013 2.61556 R46 2.04136 -0.00000 -0.00001 -0.00002 -0.00003 2.04133 R47 2.61524 0.00004 -0.00025 0.00020 -0.00005 2.61519 R48 2.63122 -0.00007 0.00031 -0.00026 0.00005 2.63128 R49 2.04489 0.00001 -0.00008 0.00006 -0.00002 2.04487 R50 2.61637 -0.00002 -0.00007 -0.00005 -0.00012 2.61625 R51 2.04554 -0.00001 0.00004 -0.00001 0.00003 2.04557 A1 1.55960 0.00005 0.00006 0.00022 0.00028 1.55988 A2 1.87198 -0.00008 0.00060 -0.00084 -0.00023 1.87175 A3 1.90622 -0.00007 0.00034 -0.00075 -0.00041 1.90581 A4 2.11630 0.00009 0.00057 0.00039 0.00095 2.11726 A5 2.26065 -0.00002 -0.00091 0.00036 -0.00056 2.26009 A6 1.79532 0.00011 -0.00069 0.00136 0.00067 1.79599 A7 1.79307 0.00009 -0.00049 0.00112 0.00063 1.79370 A8 1.96657 -0.00005 0.00024 -0.00023 0.00001 1.96658 A9 2.00213 -0.00012 0.00074 -0.00151 -0.00077 2.00136 A10 2.12603 0.00005 -0.00043 0.00073 0.00030 2.12633 A11 2.15499 0.00007 -0.00031 0.00079 0.00047 2.15547 A12 1.92803 -0.00002 0.00010 -0.00022 -0.00012 1.92791 A13 2.15094 -0.00002 0.00050 -0.00041 0.00008 2.15103 A14 2.20415 0.00004 -0.00059 0.00064 0.00004 2.20419 A15 1.98694 0.00001 0.00049 -0.00016 0.00033 1.98727 A16 1.89111 0.00002 -0.00102 0.00055 -0.00047 1.89064 A17 1.85443 0.00003 0.00018 0.00056 0.00074 1.85517 A18 1.92909 -0.00001 -0.00014 -0.00043 -0.00057 1.92852 A19 1.90795 -0.00002 0.00002 0.00009 0.00010 1.90805 A20 1.89080 -0.00002 0.00050 -0.00060 -0.00010 1.89070 A21 1.91332 0.00003 -0.00019 0.00062 0.00043 1.91375 A22 1.92500 -0.00006 0.00090 -0.00110 -0.00020 1.92481 A23 1.86750 -0.00000 -0.00042 -0.00003 -0.00045 1.86705 A24 1.89943 0.00005 -0.00026 0.00069 0.00042 1.89985 A25 1.92549 -0.00003 0.00001 -0.00006 -0.00004 1.92545 A26 1.93306 0.00001 -0.00003 -0.00014 -0.00017 1.93289 A27 1.96124 -0.00011 0.00056 -0.00102 -0.00046 1.96078 A28 1.93521 -0.00000 0.00060 -0.00006 0.00053 1.93574 A29 1.87773 0.00007 -0.00079 0.00077 -0.00002 1.87771 A30 1.91256 0.00010 -0.00067 0.00081 0.00013 1.91269 A31 1.89246 -0.00002 0.00019 -0.00038 -0.00019 1.89227 A32 1.88218 -0.00005 0.00011 -0.00011 -0.00000 1.88218 A33 1.93602 -0.00001 -0.00021 -0.00017 -0.00038 1.93564 A34 1.91796 -0.00002 0.00026 -0.00011 0.00015 1.91811 A35 1.93338 0.00001 0.00012 0.00006 0.00017 1.93355 A36 1.89227 0.00001 -0.00010 0.00014 0.00004 1.89231 A37 1.89656 0.00000 -0.00019 0.00005 -0.00014 1.89642 A38 1.88642 0.00000 0.00012 0.00005 0.00017 1.88659 A39 1.97978 -0.00002 0.00000 -0.00011 -0.00012 1.97966 A40 2.13694 0.00005 0.00074 -0.00000 0.00073 2.13767 A41 2.16617 -0.00003 -0.00074 0.00018 -0.00057 2.16560 A42 1.93105 -0.00006 0.00012 -0.00042 -0.00030 1.93075 A43 2.10087 0.00001 -0.00027 0.00022 -0.00005 2.10082 A44 2.25105 0.00005 0.00015 0.00025 0.00040 2.25144 A45 1.98771 0.00007 -0.00041 0.00052 0.00011 1.98782 A46 2.09038 -0.00004 0.00012 -0.00031 -0.00019 2.09018 A47 2.20500 -0.00003 0.00030 -0.00024 0.00006 2.20506 A48 2.11477 -0.00001 0.00016 -0.00006 0.00009 2.11487 A49 2.09805 -0.00003 0.00018 -0.00022 -0.00004 2.09801 A50 2.07036 0.00004 -0.00034 0.00028 -0.00005 2.07030 A51 2.11105 -0.00003 0.00021 -0.00020 0.00001 2.11106 A52 2.09913 0.00006 -0.00015 0.00039 0.00025 2.09937 A53 2.07290 -0.00003 -0.00006 -0.00019 -0.00025 2.07265 A54 2.09199 -0.00004 0.00027 -0.00018 0.00008 2.09208 A55 2.09710 -0.00003 0.00017 -0.00020 -0.00002 2.09708 A56 2.09406 0.00006 -0.00044 0.00038 -0.00006 2.09400 A57 2.09608 -0.00001 0.00022 -0.00010 0.00013 2.09621 A58 2.09695 -0.00008 0.00035 -0.00036 -0.00001 2.09694 A59 2.09015 0.00009 -0.00057 0.00045 -0.00012 2.09003 A60 2.09225 -0.00006 0.00041 -0.00032 0.00008 2.09233 A61 2.09359 0.00007 -0.00045 0.00039 -0.00007 2.09352 A62 2.09734 -0.00000 0.00005 -0.00006 -0.00002 2.09733 A63 2.11053 0.00000 0.00003 -0.00003 0.00000 2.11053 A64 2.08533 0.00003 -0.00012 0.00021 0.00009 2.08541 A65 2.08730 -0.00003 0.00009 -0.00018 -0.00008 2.08721 A66 2.10085 -0.00003 -0.00015 0.00008 -0.00007 2.10077 A67 2.14895 0.00008 -0.00011 0.00017 0.00006 2.14901 A68 2.03334 -0.00005 0.00025 -0.00024 0.00002 2.03336 A69 2.09265 0.00002 -0.00031 0.00024 -0.00007 2.09257 A70 2.09102 -0.00002 0.00004 -0.00025 -0.00021 2.09081 A71 2.09951 -0.00000 0.00027 0.00002 0.00028 2.09980 A72 2.06394 0.00002 -0.00015 0.00026 0.00010 2.06404 A73 2.07124 0.00002 -0.00023 0.00011 -0.00012 2.07112 A74 2.14800 -0.00003 0.00038 -0.00036 0.00002 2.14802 A75 2.05465 0.00003 -0.00021 0.00028 0.00007 2.05473 A76 2.10860 -0.00002 0.00014 -0.00034 -0.00020 2.10840 A77 2.11994 -0.00001 0.00007 0.00006 0.00012 2.12006 A78 2.08086 -0.00001 0.00004 -0.00013 -0.00009 2.08077 A79 2.11663 -0.00000 0.00008 0.00008 0.00015 2.11679 A80 2.08570 0.00001 -0.00012 0.00005 -0.00007 2.08563 A81 2.08217 0.00003 -0.00008 0.00009 0.00002 2.08219 A82 2.04416 -0.00007 0.00023 -0.00031 -0.00007 2.04408 A83 2.15686 0.00004 -0.00016 0.00021 0.00006 2.15692 A84 3.14354 -0.00019 0.00201 -0.01119 -0.00918 3.13436 A85 3.14409 -0.00013 0.00089 -0.00673 -0.00585 3.13824 D1 0.00160 -0.00010 0.00101 -0.00446 -0.00345 -0.00185 D2 3.11819 -0.00006 0.00007 -0.00175 -0.00169 3.11650 D3 0.00493 0.00009 -0.00103 0.00441 0.00338 0.00830 D4 -3.11622 0.00003 -0.00084 0.00185 0.00100 -3.11521 D5 1.32122 0.00003 0.00492 -0.00256 0.00236 1.32358 D6 -0.76995 -0.00001 0.00480 -0.00311 0.00169 -0.76826 D7 -2.87381 0.00001 0.00458 -0.00230 0.00228 -2.87153 D8 -0.00377 0.00001 -0.00029 0.00013 -0.00017 -0.00394 D9 -3.14058 0.00002 0.00159 0.00063 0.00222 -3.13836 D10 0.00350 -0.00000 0.00021 0.00013 0.00035 0.00384 D11 -3.12643 -0.00000 -0.00036 -0.00030 -0.00066 -3.12709 D12 3.13979 -0.00002 -0.00188 -0.00042 -0.00230 3.13749 D13 0.00987 -0.00002 -0.00245 -0.00086 -0.00330 0.00656 D14 -1.62390 0.00002 0.00379 0.00029 0.00408 -1.61982 D15 2.50545 0.00002 0.00440 0.00055 0.00495 2.51040 D16 0.47691 0.00002 0.00422 0.00068 0.00491 0.48182 D17 1.52354 0.00004 0.00610 0.00091 0.00701 1.53055 D18 -0.63030 0.00003 0.00671 0.00117 0.00788 -0.62242 D19 -2.65883 0.00004 0.00653 0.00130 0.00784 -2.65100 D20 0.00294 -0.00002 0.00029 -0.00035 -0.00006 0.00289 D21 3.13721 -0.00000 0.00021 -0.00025 -0.00004 3.13717 D22 -0.00094 0.00002 -0.00017 0.00043 0.00026 -0.00068 D23 -3.13507 0.00000 -0.00009 0.00033 0.00025 -3.13483 D24 -0.00158 -0.00001 -0.00003 -0.00033 -0.00036 -0.00193 D25 3.12791 -0.00001 0.00057 0.00011 0.00069 3.12860 D26 -0.00769 0.00007 -0.00071 0.00323 0.00253 -0.00517 D27 -3.12380 0.00003 0.00024 0.00048 0.00071 -3.12309 D28 0.01175 0.00000 -0.00011 0.00028 0.00016 0.01191 D29 3.13917 -0.00003 0.00018 -0.00137 -0.00119 3.13798 D30 0.95250 0.00001 0.00102 0.00257 0.00358 0.95609 D31 3.05924 -0.00001 0.00185 0.00202 0.00387 3.06311 D32 -1.09975 0.00002 0.00164 0.00226 0.00390 -1.09585 D33 3.08554 0.00003 -0.00008 0.00285 0.00277 3.08831 D34 -1.09091 0.00001 0.00075 0.00230 0.00305 -1.08785 D35 1.03329 0.00003 0.00055 0.00254 0.00309 1.03638 D36 -1.11796 -0.00001 0.00046 0.00190 0.00236 -1.11560 D37 0.98878 -0.00004 0.00129 0.00135 0.00264 0.99142 D38 3.11297 -0.00001 0.00108 0.00159 0.00268 3.11565 D39 -1.09514 -0.00001 0.00303 -0.00098 0.00205 -1.09309 D40 1.05192 0.00004 0.00299 -0.00071 0.00228 1.05420 D41 3.10622 0.00003 0.00298 -0.00041 0.00257 3.10878 D42 3.08851 -0.00004 0.00288 -0.00150 0.00137 3.08989 D43 -1.04762 0.00001 0.00283 -0.00123 0.00161 -1.04601 D44 1.00668 0.00000 0.00282 -0.00093 0.00189 1.00857 D45 0.96893 -0.00004 0.00306 -0.00179 0.00126 0.97019 D46 3.11599 0.00001 0.00301 -0.00152 0.00150 3.11749 D47 -1.11290 -0.00000 0.00300 -0.00122 0.00178 -1.11112 D48 -0.01562 -0.00002 0.00316 -0.00148 0.00168 -0.01393 D49 3.13634 -0.00003 0.00445 -0.00335 0.00111 3.13745 D50 2.06469 0.00000 0.00269 -0.00079 0.00191 2.06660 D51 -1.06653 -0.00001 0.00398 -0.00265 0.00133 -1.06520 D52 -2.11433 0.00005 0.00235 -0.00005 0.00230 -2.11204 D53 1.03763 0.00004 0.00364 -0.00192 0.00172 1.03935 D54 1.03354 0.00000 -0.00098 0.00118 0.00020 1.03374 D55 3.12574 -0.00000 -0.00107 0.00117 0.00010 3.12584 D56 -1.07420 -0.00000 -0.00068 0.00120 0.00052 -1.07368 D57 -1.12618 0.00000 -0.00164 0.00138 -0.00026 -1.12645 D58 0.96601 0.00000 -0.00173 0.00137 -0.00036 0.96566 D59 3.04926 -0.00000 -0.00134 0.00140 0.00006 3.04932 D60 3.10674 0.00001 -0.00150 0.00127 -0.00023 3.10652 D61 -1.08424 0.00001 -0.00159 0.00127 -0.00032 -1.08457 D62 0.99900 0.00001 -0.00120 0.00129 0.00010 0.99910 D63 2.33688 0.00000 -0.00466 -0.00379 -0.00845 2.32843 D64 -0.83242 0.00004 -0.00570 -0.00079 -0.00649 -0.83890 D65 -1.77138 -0.00006 -0.00402 -0.00455 -0.00857 -1.77995 D66 1.34250 -0.00002 -0.00505 -0.00155 -0.00661 1.33590 D67 0.28530 -0.00005 -0.00410 -0.00462 -0.00872 0.27658 D68 -2.88400 -0.00001 -0.00514 -0.00163 -0.00676 -2.89076 D69 -0.01028 -0.00007 0.00088 -0.00363 -0.00276 -0.01304 D70 -3.13660 -0.00004 0.00056 -0.00186 -0.00130 -3.13790 D71 3.10862 -0.00001 0.00067 -0.00080 -0.00013 3.10849 D72 -0.01770 0.00002 0.00035 0.00098 0.00133 -0.01637 D73 2.87087 0.00007 0.00452 0.00508 0.00960 2.88047 D74 -0.27339 0.00006 0.00457 0.00474 0.00930 -0.26409 D75 -0.28681 0.00004 0.00485 0.00322 0.00807 -0.27874 D76 2.85212 0.00004 0.00489 0.00287 0.00777 2.85988 D77 3.12932 -0.00000 0.00034 -0.00023 0.00010 3.12942 D78 -0.02807 0.00001 0.00019 0.00034 0.00053 -0.02754 D79 -0.00965 0.00000 0.00029 0.00011 0.00040 -0.00925 D80 3.11615 0.00002 0.00014 0.00068 0.00082 3.11697 D81 -3.13132 0.00000 -0.00024 0.00013 -0.00010 -3.13142 D82 0.00201 0.00000 -0.00011 0.00018 0.00007 0.00207 D83 0.00768 -0.00001 -0.00019 -0.00020 -0.00040 0.00728 D84 3.14100 -0.00001 -0.00007 -0.00016 -0.00023 3.14078 D85 0.00553 -0.00000 -0.00020 -0.00005 -0.00024 0.00528 D86 3.13836 0.00001 -0.00019 0.00035 0.00015 3.13851 D87 -3.12051 -0.00002 -0.00005 -0.00062 -0.00067 -3.12118 D88 0.01233 -0.00001 -0.00005 -0.00023 -0.00027 0.01205 D89 3.13946 0.00001 -0.00009 0.00058 0.00049 3.13995 D90 0.00073 0.00000 0.00000 0.00008 0.00008 0.00081 D91 0.00661 0.00000 -0.00009 0.00019 0.00010 0.00670 D92 -3.13212 -0.00001 -0.00000 -0.00031 -0.00031 -3.13244 D93 -3.14139 -0.00001 0.00018 -0.00068 -0.00049 3.14130 D94 0.00302 -0.00001 -0.00004 -0.00039 -0.00042 0.00259 D95 -0.00267 -0.00000 0.00009 -0.00017 -0.00008 -0.00275 D96 -3.14144 0.00000 -0.00013 0.00011 -0.00001 -3.14146 D97 -0.00162 0.00000 0.00000 0.00024 0.00024 -0.00137 D98 -3.13493 0.00000 -0.00012 0.00019 0.00007 -3.13486 D99 3.13715 -0.00000 0.00022 -0.00005 0.00018 3.13733 D100 0.00384 -0.00000 0.00010 -0.00010 0.00000 0.00384 D101 -3.13271 -0.00001 0.00033 -0.00078 -0.00044 -3.13315 D102 0.01137 -0.00000 0.00040 -0.00103 -0.00063 0.01074 D103 -0.00081 0.00001 -0.00087 0.00097 0.00009 -0.00072 D104 -3.13993 0.00001 -0.00081 0.00072 -0.00009 -3.14002 D105 -0.00749 0.00002 -0.00014 0.00112 0.00098 -0.00652 D106 3.13417 0.00000 -0.00023 0.00054 0.00031 3.13449 D107 -3.13909 0.00001 0.00110 -0.00068 0.00042 -3.13867 D108 0.00258 -0.00001 0.00102 -0.00126 -0.00024 0.00234 D109 3.14058 -0.00000 0.00030 -0.00029 0.00000 3.14058 D110 -0.00117 0.00000 0.00025 -0.00010 0.00015 -0.00102 D111 -0.00351 -0.00000 0.00023 -0.00004 0.00018 -0.00332 D112 3.13793 -0.00000 0.00018 0.00015 0.00033 3.13826 D113 -3.14028 -0.00000 0.00026 -0.00036 -0.00010 -3.14039 D114 0.00119 0.00000 0.00002 0.00004 0.00006 0.00125 D115 0.00146 -0.00000 0.00031 -0.00056 -0.00025 0.00121 D116 -3.14025 -0.00000 0.00007 -0.00015 -0.00008 -3.14034 D117 0.00025 0.00000 -0.00020 0.00030 0.00010 0.00035 D118 -3.14089 -0.00000 -0.00027 0.00042 0.00015 -3.14074 D119 -3.14122 -0.00000 0.00004 -0.00011 -0.00006 -3.14129 D120 0.00083 -0.00000 -0.00003 0.00001 -0.00002 0.00081 D121 3.13934 -0.00001 -0.00057 0.00006 -0.00051 3.13883 D122 -0.00232 0.00001 -0.00048 0.00063 0.00014 -0.00218 D123 -0.00270 -0.00001 -0.00049 -0.00005 -0.00055 -0.00325 D124 3.13882 0.00001 -0.00041 0.00051 0.00010 3.13892 Item Value Threshold Converged? Maximum Force 0.000185 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.039723 0.001800 NO RMS Displacement 0.008993 0.001200 NO Predicted change in Energy=-4.480437D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.940121 8.053187 6.753872 2 9 0 -1.991475 10.805121 2.728302 3 9 0 2.431987 9.285101 -0.051181 4 8 0 1.112743 8.454282 4.494069 5 7 0 1.102545 11.298842 5.061131 6 7 0 2.114947 11.115406 5.951605 7 7 0 2.616096 12.798417 4.530193 8 7 0 -0.480836 7.371442 6.516552 9 7 0 3.725261 4.047108 11.965872 10 6 0 2.995004 12.033324 5.591126 11 6 0 1.423342 12.308441 4.226962 12 6 0 -0.100477 10.478357 5.103033 13 6 0 -0.039054 9.219179 4.180591 14 6 0 -1.341249 8.361421 4.402816 15 6 0 -1.398553 7.131058 3.474283 16 6 0 -1.454227 7.915616 5.842022 17 6 0 -2.156229 7.322880 8.105339 18 6 0 -0.849814 7.032996 7.807173 19 6 0 2.957487 4.549162 11.261143 20 6 0 0.131529 6.402009 8.706528 21 6 0 -0.093494 6.328060 10.091293 22 6 0 0.826171 5.720687 10.931492 23 6 0 2.005149 5.174581 10.399498 24 6 0 2.245424 5.248162 9.019487 25 6 0 1.316653 5.856468 8.187685 26 6 0 0.089571 9.640618 2.712446 27 6 0 1.212897 9.269576 1.966089 28 6 0 1.323751 9.663908 0.643994 29 6 0 0.362824 10.422864 -0.000821 30 6 0 -0.761429 10.800532 0.728721 31 6 0 -0.871865 10.407843 2.051722 32 1 0 3.932621 12.158632 6.111486 33 1 0 0.773068 12.653363 3.438536 34 1 0 0.927539 7.980482 5.327638 35 1 0 -2.197894 8.999706 4.182449 36 1 0 -2.700929 7.138779 9.017336 37 1 0 -0.987450 6.760139 10.523044 38 1 0 0.640958 5.673488 11.997145 39 1 0 3.153542 4.827952 8.605726 40 1 0 1.503821 5.905014 7.123455 41 1 0 1.989159 8.674365 2.424371 42 1 0 0.486629 10.709839 -1.036801 43 1 0 -1.548711 11.393594 0.281279 44 1 0 -0.951321 11.104329 4.837686 45 1 0 -0.218115 10.161488 6.137657 46 1 0 -0.537970 6.480452 3.636614 47 1 0 -2.306448 6.558050 3.672300 48 1 0 -1.412416 7.436690 2.427000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.967725 0.000000 3 F 8.757049 5.440864 0.000000 4 O 4.657606 4.275575 4.805201 0.000000 5 N 5.453697 3.906253 5.653167 2.900548 0.000000 6 N 5.964440 5.229595 6.283627 3.195372 1.360717 7 N 7.637638 5.333831 5.776355 4.597051 2.195781 8 N 2.563042 5.331325 7.435169 2.793291 4.477702 9 N 9.361673 12.793925 13.172649 9.059596 10.350929 10 C 7.240109 5.879559 6.301218 4.189985 2.098037 11 C 6.597900 4.020812 5.334835 3.875869 1.348347 12 C 4.082928 3.053195 5.865421 2.437133 1.456782 13 C 4.049383 2.904532 4.900846 1.417735 2.530533 14 C 2.859872 3.032897 5.910041 2.457443 3.877364 15 C 3.739312 3.795627 5.633990 3.016206 5.113121 16 C 1.748793 4.281721 7.190827 2.948979 4.311971 17 C 1.724615 6.408251 9.561948 5.000751 5.974536 18 C 2.553354 6.428627 8.808854 4.104673 5.435982 19 C 8.208256 11.680695 12.274931 8.027848 9.350890 20 C 3.996785 7.722288 9.502725 4.787423 6.181486 21 C 4.713568 8.823834 10.862409 6.107761 7.172288 22 C 6.089172 10.054001 11.657735 6.999649 8.102675 23 C 6.784737 10.321009 11.238116 6.813730 8.174315 24 C 6.315937 9.402666 9.930192 5.660529 7.320211 25 C 5.000152 8.076989 8.993242 4.520290 6.280177 26 C 5.294535 2.384758 3.640184 2.372436 3.048301 27 C 6.453684 3.634125 2.357074 2.658085 3.702618 28 C 7.622706 4.078901 1.361965 4.041138 4.715192 29 C 7.883571 3.624493 2.361880 4.964043 5.190171 30 C 6.971158 2.347628 3.619763 4.816144 4.742624 31 C 5.650868 1.367157 4.074087 3.704069 3.707926 32 H 8.031310 6.955059 6.963300 4.928484 3.138760 33 H 6.777968 3.400460 5.125947 4.343019 2.139182 34 H 4.122890 4.822424 5.735598 0.976537 3.333641 35 H 2.838841 2.327376 6.280197 3.369704 4.117160 36 H 2.452881 7.314188 10.639150 6.060906 6.886516 37 H 4.437517 8.839002 11.396588 6.605261 7.402730 38 H 6.780782 10.916722 12.704869 8.015706 8.942369 39 H 7.138924 9.835745 9.763650 5.849860 7.657883 40 H 4.949733 7.452887 7.985104 3.683121 5.788573 41 H 6.590012 4.525256 2.587943 2.258361 3.824456 42 H 8.915998 4.508445 2.604946 6.005837 6.157195 43 H 7.415444 2.555438 4.516883 5.785369 5.466729 44 H 4.115406 2.370854 6.217506 3.376563 2.075121 45 H 3.497710 3.896508 6.789168 2.717924 2.048567 46 H 4.238057 4.651932 5.503319 2.712211 5.285586 47 H 3.483255 4.362104 6.614672 3.995231 6.002099 48 H 4.629879 3.431096 4.933299 3.418289 5.308474 6 7 8 9 10 6 N 0.000000 7 N 2.259223 0.000000 8 N 4.590700 6.556574 0.000000 9 N 9.419414 11.537113 7.644444 0.000000 10 C 1.321747 1.361807 5.888210 10.244525 0.000000 11 C 2.208176 1.324645 5.765595 11.551588 2.099227 12 C 2.456422 3.618093 3.434476 10.153610 3.498308 13 C 3.372223 4.470233 3.010983 10.076258 4.372016 14 C 4.682785 5.946742 2.487619 10.073859 5.805001 15 C 5.861471 7.025049 3.186752 10.386111 6.914953 16 C 4.794755 6.490776 1.303306 8.904717 6.067464 17 C 6.104487 8.095570 2.309446 7.760562 7.419214 18 C 5.375781 7.482728 1.384338 6.865975 6.685564 19 C 8.486261 10.652344 6.503727 1.156796 9.389525 20 C 5.808586 8.032987 2.472000 5.392938 7.043928 21 C 6.703202 8.951717 3.743989 4.826974 7.895591 22 C 7.454074 9.709517 4.891314 3.503645 8.548258 23 C 7.422211 9.640792 5.107209 2.585248 8.434607 24 C 6.622197 8.791901 4.266790 3.509078 7.638976 25 C 5.770075 7.953393 2.884233 4.832170 6.907426 26 C 4.095034 4.433872 4.466067 11.407519 4.738499 27 C 4.483873 4.582173 5.213287 11.557759 4.894395 28 C 5.559098 5.157309 6.557353 12.864704 5.734224 29 C 6.243470 5.590221 7.245625 13.969895 6.386848 30 C 5.970862 5.463552 6.733229 13.856863 6.266861 31 C 4.962941 4.901381 5.413626 12.644480 5.488373 32 H 2.101861 2.154774 6.523793 10.005681 1.079631 33 H 3.237510 2.146977 6.240605 12.469905 3.155170 34 H 3.409842 5.167169 1.941125 8.207608 4.557342 35 H 5.119248 6.142119 3.323788 10.963287 6.176843 36 H 6.957366 8.968651 3.352143 7.716748 8.254643 37 H 7.035004 9.239081 4.084400 5.626005 8.245619 38 H 8.266539 10.508147 5.846227 3.486978 9.328779 39 H 6.903269 8.968118 4.903335 3.496735 7.812191 40 H 5.375397 7.448568 2.541182 5.642305 6.490596 41 H 4.291373 4.672830 4.954234 10.745501 4.724687 42 H 7.187053 6.315712 8.314688 14.964967 7.209229 43 H 6.756655 6.113298 7.496446 14.775498 7.017769 44 H 3.262351 3.961180 4.119999 11.067331 4.123612 45 H 2.527401 4.191668 2.827886 9.322229 3.758536 46 H 5.820649 7.117815 3.015157 9.668135 6.865595 47 H 6.746367 7.994348 3.476239 10.557920 7.859129 48 H 6.196619 7.028545 4.194823 11.352316 7.110983 11 12 13 14 15 11 C 0.000000 12 C 2.537466 0.000000 13 C 3.418230 1.562114 0.000000 14 C 4.822122 2.551713 1.575070 0.000000 15 C 5.944319 3.942365 2.589857 1.542482 0.000000 16 C 5.494155 2.991051 2.542114 1.510901 2.494959 17 C 7.260231 4.816325 4.845825 3.930831 4.696546 18 C 6.768713 4.443466 4.311476 3.687257 4.368599 19 C 10.584881 9.079032 8.995695 8.947016 9.288512 20 C 7.524709 5.445697 5.333821 4.952808 5.499914 21 C 8.512117 6.489048 6.580116 6.168486 6.792113 22 C 9.418378 7.580569 7.652628 7.368500 7.908761 23 C 9.451490 7.785643 7.694955 7.570635 7.960627 24 C 8.572728 6.942392 6.663538 6.623463 6.897330 25 C 7.571438 5.734562 5.403940 5.259703 5.586867 26 C 3.345144 2.540243 1.532843 2.557527 3.015428 27 C 3.793486 3.609227 2.544394 3.645003 3.696970 28 C 4.454339 4.751293 3.816090 4.788261 4.672988 29 C 4.749132 5.125139 4.369734 5.152226 5.100469 30 C 4.391436 4.435680 3.864959 4.447969 4.626994 31 C 3.689434 3.148097 2.576544 3.152112 3.610873 32 H 3.141712 4.483992 5.304992 6.719529 7.787989 33 H 1.078631 2.874767 3.606080 4.880670 5.934061 34 H 4.493166 2.710469 1.945350 2.479477 3.093081 35 H 4.905412 2.726360 2.169968 1.090784 2.152275 36 H 8.165948 5.765145 5.899808 4.963605 5.694003 37 H 8.731336 6.632374 6.868263 6.336124 7.070475 38 H 10.247462 8.435951 8.610044 8.296262 8.883878 39 H 8.838829 7.401661 7.004096 7.095985 7.235854 40 H 7.028515 5.250842 4.693037 4.640069 4.821143 41 H 4.095851 3.846583 2.737660 3.886361 3.867908 42 H 5.580338 6.172183 5.451568 6.200455 6.058999 43 H 5.023790 5.117065 4.712938 5.120955 5.327949 44 H 2.731647 1.089121 2.194947 2.804407 4.224425 45 H 3.309765 1.088435 2.179475 2.740683 4.203630 46 H 6.177436 4.280774 2.836451 2.184117 1.090983 47 H 6.876481 4.720393 3.532852 2.171960 1.091706 48 H 5.917377 4.258412 2.852801 2.182668 1.091057 16 17 18 19 20 16 C 0.000000 17 C 2.442692 0.000000 18 C 2.237443 1.371005 0.000000 19 C 7.756488 6.618361 5.709193 0.000000 20 C 3.607080 2.538360 1.473099 4.236170 0.000000 21 C 4.735845 3.031263 2.507222 3.720419 1.404877 22 C 5.993382 4.410088 3.780536 2.454312 2.428413 23 C 6.344379 5.214923 4.280732 1.428471 2.807699 24 C 5.558688 4.951229 3.773041 2.453702 2.428550 25 C 4.173728 3.770684 2.494512 3.721227 1.404041 26 C 3.892711 6.284809 5.799861 10.355100 6.813177 27 C 4.895878 7.268495 6.585995 10.569954 7.404446 28 C 6.147617 8.559342 7.934559 11.897629 8.778715 29 C 6.612623 9.036888 8.598050 12.963969 9.593680 30 C 5.911730 8.273694 8.019140 12.800073 9.153676 31 C 4.573480 6.914685 6.671978 11.567261 7.831983 32 H 6.862502 8.027081 7.212433 9.239799 7.370296 33 H 5.760542 7.666412 7.301183 11.473576 8.200168 34 H 2.437541 4.202105 3.194497 7.148506 3.813412 35 H 2.117185 4.266444 4.338650 9.823095 5.713277 36 H 3.498622 1.078114 2.214116 6.615017 2.943170 37 H 4.844066 2.743724 2.733011 4.582110 2.163354 38 H 6.877680 5.068620 4.650434 2.678080 3.408581 39 H 6.197037 5.888015 4.639695 2.677200 3.408867 40 H 3.799295 4.046036 2.698038 4.590418 2.153208 41 H 4.910494 7.161295 6.303048 9.800179 6.933966 42 H 7.674166 10.101233 9.670633 13.974925 10.659079 43 H 6.559507 8.840571 8.725959 13.700711 9.935993 44 H 3.380754 5.140886 5.040229 9.975459 6.184846 45 H 2.580565 3.960524 3.601915 8.236065 4.566732 46 H 2.786225 4.826796 4.218544 8.607064 5.114530 47 H 2.697584 4.501040 4.409595 9.451729 5.595671 48 H 3.448695 5.727979 5.424551 10.270149 6.548802 21 22 23 24 25 21 C 0.000000 22 C 1.385865 0.000000 23 C 2.414499 1.404008 0.000000 24 C 2.790249 2.427616 1.402703 0.000000 25 C 2.415499 2.790606 2.414769 1.387280 0.000000 26 C 8.090361 9.135708 9.094267 7.982490 6.767849 27 C 8.739457 9.650006 9.408455 8.184639 7.097065 28 C 10.118692 11.028563 10.760493 9.513001 8.450085 29 C 10.900752 11.909686 11.764707 10.568240 9.424086 30 C 10.397446 11.507468 11.525155 10.421458 9.186857 31 C 9.049044 10.183471 10.263995 9.213553 7.946992 32 H 8.126748 8.621463 8.418976 7.684901 7.132403 33 H 9.220606 10.208291 10.291025 9.388923 8.309494 34 H 5.144455 6.043189 5.895599 4.778300 3.583674 35 H 6.817670 8.089902 8.423114 7.564000 6.186591 36 H 2.934171 4.256220 5.283522 5.295360 4.298093 37 H 1.082709 2.129909 3.388939 3.872755 3.402854 38 H 2.144798 1.082658 2.159260 3.409056 3.873246 39 H 3.873045 3.409225 2.157910 1.082799 2.146337 40 H 3.396828 3.872251 3.393717 2.139245 1.081653 41 H 8.283978 9.080081 8.709271 7.436404 6.450473 42 H 11.973764 12.971005 12.795856 11.578092 10.456352 43 H 11.136142 12.298332 12.396951 11.336582 10.068830 44 H 7.151852 8.323313 8.650801 7.874092 6.626179 45 H 5.508352 6.617560 6.926430 6.206025 5.009125 46 H 6.471759 7.460119 7.342299 6.183943 4.953911 47 H 6.793639 7.950493 8.109195 7.143372 5.831620 48 H 7.855571 8.960040 8.964241 7.850500 6.567375 26 27 28 29 30 26 C 0.000000 27 C 1.398779 0.000000 28 C 2.408783 1.384096 0.000000 29 C 2.836969 2.433399 1.383901 0.000000 30 C 2.450462 2.787986 2.376356 1.392411 0.000000 31 C 1.396262 2.376808 2.712170 2.395331 1.384460 32 H 5.715147 5.738280 6.551589 7.288116 7.269986 33 H 3.173485 3.716392 4.129111 4.119782 3.623639 34 H 3.208967 3.611537 4.992737 5.888684 5.652904 35 H 2.793595 4.076589 5.036250 5.107093 4.151463 36 H 7.334694 8.341368 9.627419 10.074669 9.266673 37 H 8.394199 9.184785 10.553159 11.224550 10.597387 38 H 10.111765 10.671507 12.053369 12.906786 12.459159 39 H 8.202465 8.220640 9.493355 10.637848 10.632305 40 H 5.950785 6.164685 7.493005 8.512823 8.366007 41 H 2.150597 1.080223 2.142826 3.403494 3.868016 42 H 3.918896 3.408691 2.149376 1.082099 2.164011 43 H 3.415767 3.869951 3.372598 2.162374 1.082470 44 H 2.782544 4.036859 4.983756 5.059893 4.124554 45 H 3.478224 4.499475 5.727588 6.171443 5.473586 46 H 3.351797 3.692614 4.749334 5.439206 5.212375 47 H 4.020505 4.759130 5.656443 5.962685 5.389842 48 H 2.682302 3.234838 3.953002 4.238281 3.824051 31 32 33 34 35 31 C 0.000000 32 H 6.529168 0.000000 33 H 3.109891 4.167997 0.000000 34 H 4.456631 5.205946 5.042657 0.000000 35 H 2.877708 7.161230 4.767519 3.481178 0.000000 36 H 7.908985 8.811747 8.579179 5.242911 5.205019 37 H 9.224013 8.533034 9.381885 5.669979 6.832567 38 H 11.118192 9.355914 11.044723 7.063050 8.955014 39 H 9.502319 7.782485 9.674895 5.063537 8.099801 40 H 7.186225 6.784607 7.723526 2.804394 5.650604 41 H 3.365898 5.432493 4.282504 3.168197 4.552812 42 H 3.387577 8.066714 4.887533 6.939011 6.113247 43 H 2.136421 8.038757 4.116546 6.576236 4.622907 44 H 2.872805 5.156259 2.707517 3.678122 2.532335 45 H 4.145232 4.606287 3.804884 2.593345 3.015311 46 H 4.248266 7.638907 6.313706 2.693950 3.065929 47 H 4.416470 8.731674 6.833075 3.901555 2.496741 48 H 3.043152 8.027552 5.745714 3.766271 2.478224 36 37 38 39 40 36 H 0.000000 37 H 2.312257 0.000000 38 H 4.711109 2.450611 0.000000 39 H 6.307469 4.955529 4.304618 0.000000 40 H 4.773770 4.300566 4.954896 2.465516 0.000000 41 H 8.235420 8.838154 10.122298 7.372912 5.475970 42 H 11.135469 12.304595 13.973991 11.605489 9.524222 43 H 9.785180 11.255118 13.220279 11.598072 9.287510 44 H 6.021311 7.155179 9.126184 8.392910 6.187514 45 H 4.857334 5.602917 7.430596 6.775400 4.696214 46 H 5.836434 6.906749 8.481719 6.407035 4.081434 47 H 5.390943 6.979491 8.875399 7.559327 5.182189 48 H 6.721722 8.135370 9.945497 8.113578 5.736477 41 42 43 44 45 41 H 0.000000 42 H 4.287245 0.000000 43 H 4.950109 2.519418 0.000000 44 H 4.513894 6.060770 4.604498 0.000000 45 H 4.568598 7.229813 6.130720 1.765350 0.000000 46 H 3.559377 6.385790 6.034801 4.795171 4.461787 47 H 4.948572 6.871264 5.954467 4.884992 4.839823 48 H 3.619746 5.130087 4.503308 4.413116 4.756033 46 47 48 46 H 0.000000 47 H 1.770540 0.000000 48 H 1.772629 1.766939 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): 0.2255735 0.0706044 0.0648922 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 3100.7962331614 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ 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-111028.chk" B after Tr= -0.017724 0.001045 0.001634 Rot= 1.000000 0.000042 -0.000181 0.000429 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= 40892592. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 724. Iteration 1 A*A^-1 deviation from orthogonality is 4.00D-15 for 3604 1043. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 724. Iteration 1 A^-1*A deviation from orthogonality is 1.91D-15 for 1360 742. Error on total polarization charges = 0.02258 SCF Done: E(RB3LYP) = -1795.82747636 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 -0.000109302 -0.000119134 0.000011200 2 9 -0.000006572 -0.000013228 -0.000021086 3 9 0.000006658 -0.000006265 0.000014865 4 8 0.000002258 -0.000135464 0.000240062 5 7 0.000259748 0.000082273 0.000037773 6 7 -0.000004460 -0.000120841 0.000097271 7 7 0.000018343 0.000135890 -0.000133325 8 7 0.000096449 -0.000021128 -0.000107556 9 7 0.000256760 -0.000286034 -0.000117227 10 6 -0.000210950 -0.000095910 -0.000025775 11 6 0.000074211 0.000084406 -0.000033156 12 6 -0.000081131 0.000039610 0.000046821 13 6 0.000071340 0.000032622 -0.000030818 14 6 -0.000243115 -0.000002623 -0.000030397 15 6 0.000066514 -0.000003043 -0.000017036 16 6 0.000122211 0.000116860 0.000061825 17 6 0.000030537 0.000162147 0.000003808 18 6 -0.000047031 -0.000057102 -0.000078106 19 6 -0.000468327 0.000527409 0.000314545 20 6 -0.000054787 0.000008322 -0.000046951 21 6 -0.000024482 0.000008861 0.000101925 22 6 -0.000059576 -0.000011968 0.000197505 23 6 0.000199054 -0.000206437 -0.000295379 24 6 0.000065229 -0.000041119 -0.000072331 25 6 0.000123581 0.000001678 -0.000051907 26 6 -0.000056180 0.000079616 -0.000009870 27 6 -0.000061181 0.000044668 -0.000003274 28 6 0.000105200 -0.000032596 -0.000037384 29 6 -0.000137594 0.000028862 0.000077427 30 6 0.000013844 0.000013109 -0.000056801 31 6 0.000052500 -0.000070712 0.000006111 32 1 -0.000027533 -0.000014828 -0.000013729 33 1 -0.000000627 -0.000012983 0.000052042 34 1 0.000041252 0.000004147 -0.000045101 35 1 -0.000001858 -0.000086365 0.000039222 36 1 -0.000001699 0.000044114 0.000004355 37 1 0.000026958 -0.000050172 0.000011878 38 1 -0.000036178 0.000010833 -0.000014654 39 1 -0.000013684 0.000001520 -0.000036520 40 1 0.000005942 -0.000009983 0.000022464 41 1 0.000007557 -0.000014421 -0.000025852 42 1 -0.000005339 0.000009741 -0.000020262 43 1 0.000024956 -0.000001615 -0.000008616 44 1 0.000039289 -0.000066276 0.000046560 45 1 -0.000038065 0.000013926 -0.000062577 46 1 -0.000022238 -0.000026546 -0.000007642 47 1 0.000017346 0.000041929 0.000003979 48 1 -0.000015827 0.000014249 0.000011696 ------------------------------------------------------------------- Cartesian Forces: Max 0.000527409 RMS 0.000105728 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000653343 RMS 0.000067380 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= -6.61D-07 DEPred=-4.48D-06 R= 1.48D-01 Trust test= 1.48D-01 RLast= 3.53D-02 DXMaxT set to 4.24D-01 ITU= 0 1 0 1 0 -1 1 0 Eigenvalues --- 0.00133 0.00232 0.00276 0.00662 0.00779 Eigenvalues --- 0.00923 0.01055 0.01244 0.01518 0.01555 Eigenvalues --- 0.01704 0.01761 0.01777 0.01930 0.02051 Eigenvalues --- 0.02056 0.02114 0.02116 0.02126 0.02150 Eigenvalues --- 0.02157 0.02159 0.02170 0.02183 0.02188 Eigenvalues --- 0.02196 0.02205 0.02229 0.02236 0.02254 Eigenvalues --- 0.02268 0.02285 0.02354 0.02422 0.02482 Eigenvalues --- 0.02572 0.02801 0.04302 0.04375 0.04965 Eigenvalues --- 0.05349 0.05401 0.05469 0.05585 0.05899 Eigenvalues --- 0.06484 0.07154 0.07959 0.09688 0.12831 Eigenvalues --- 0.15598 0.15907 0.15998 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16011 0.16025 0.16185 0.16299 0.18010 Eigenvalues --- 0.18105 0.19454 0.20702 0.21979 0.22013 Eigenvalues --- 0.22373 0.22868 0.23224 0.23569 0.23722 Eigenvalues --- 0.24117 0.24350 0.24652 0.24904 0.24992 Eigenvalues --- 0.24999 0.25006 0.25239 0.25501 0.25815 Eigenvalues --- 0.26656 0.27063 0.28344 0.28864 0.29300 Eigenvalues --- 0.29879 0.32210 0.33025 0.34576 0.34693 Eigenvalues --- 0.34749 0.34846 0.34985 0.35207 0.35394 Eigenvalues --- 0.35624 0.35628 0.35648 0.35683 0.35733 Eigenvalues --- 0.35789 0.35938 0.36138 0.36238 0.36383 Eigenvalues --- 0.37263 0.37700 0.41161 0.41506 0.41979 Eigenvalues --- 0.42172 0.42771 0.43364 0.45181 0.46076 Eigenvalues --- 0.46263 0.46420 0.46696 0.46922 0.46998 Eigenvalues --- 0.47880 0.48197 0.48874 0.49250 0.50565 Eigenvalues --- 0.51253 0.51833 0.53298 0.54079 0.58917 Eigenvalues --- 0.63091 0.64253 1.31197 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 1 RFO step: Lambda=-1.36841570D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.89029 0.78253 -0.18215 -0.26592 -0.08529 RFO-DIIS coefs: -0.04112 -0.05279 -0.04555 Iteration 1 RMS(Cart)= 0.00579329 RMS(Int)= 0.00001095 Iteration 2 RMS(Cart)= 0.00001685 RMS(Int)= 0.00000145 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000145 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30474 0.00005 -0.00090 0.00047 -0.00043 3.30431 R2 3.25905 -0.00006 0.00015 -0.00020 -0.00004 3.25901 R3 2.58355 -0.00001 0.00007 -0.00001 0.00006 2.58361 R4 2.57374 0.00000 0.00034 -0.00029 0.00005 2.57379 R5 2.67913 0.00015 0.00004 -0.00006 -0.00003 2.67910 R6 1.84539 -0.00005 0.00011 -0.00018 -0.00007 1.84532 R7 2.57138 -0.00010 -0.00010 0.00002 -0.00008 2.57130 R8 2.54801 0.00008 -0.00004 0.00013 0.00008 2.54809 R9 2.75292 0.00012 -0.00040 0.00033 -0.00007 2.75285 R10 2.49774 -0.00004 0.00014 -0.00007 0.00007 2.49781 R11 2.57344 0.00010 -0.00029 0.00021 -0.00008 2.57336 R12 2.50322 -0.00009 -0.00008 -0.00000 -0.00008 2.50314 R13 2.46289 -0.00002 0.00017 -0.00003 0.00014 2.46303 R14 2.61602 -0.00000 -0.00019 0.00013 -0.00005 2.61597 R15 2.18603 0.00022 -0.00021 0.00018 -0.00003 2.18600 R16 2.04021 -0.00003 0.00003 -0.00003 -0.00001 2.04020 R17 2.03832 -0.00004 0.00015 -0.00014 0.00001 2.03833 R18 2.95197 0.00004 -0.00064 0.00060 -0.00004 2.95193 R19 2.05814 -0.00008 0.00030 -0.00031 -0.00000 2.05814 R20 2.05684 -0.00006 0.00038 -0.00032 0.00006 2.05690 R21 2.97645 0.00005 -0.00107 0.00092 -0.00015 2.97630 R22 2.89665 0.00009 -0.00031 0.00048 0.00016 2.89681 R23 2.91487 -0.00001 0.00011 -0.00010 0.00001 2.91488 R24 2.85519 -0.00012 -0.00038 0.00023 -0.00014 2.85505 R25 2.06128 -0.00006 0.00035 -0.00037 -0.00002 2.06126 R26 2.06166 -0.00000 0.00002 -0.00002 0.00000 2.06166 R27 2.06302 -0.00004 0.00017 -0.00019 -0.00002 2.06301 R28 2.06180 -0.00001 -0.00007 0.00009 0.00002 2.06182 R29 2.59082 0.00004 0.00017 -0.00005 0.00012 2.59095 R30 2.03734 -0.00000 -0.00005 0.00003 -0.00001 2.03733 R31 2.78375 0.00004 -0.00001 0.00005 0.00004 2.78379 R32 2.69942 -0.00013 0.00044 -0.00044 -0.00000 2.69942 R33 2.65483 0.00013 -0.00032 0.00039 0.00007 2.65490 R34 2.65325 0.00013 -0.00050 0.00053 0.00003 2.65328 R35 2.61890 -0.00003 0.00009 -0.00021 -0.00011 2.61879 R36 2.04602 -0.00004 0.00006 -0.00010 -0.00004 2.04599 R37 2.65319 0.00010 -0.00042 0.00047 0.00005 2.65324 R38 2.04593 -0.00001 0.00000 0.00002 0.00002 2.04595 R39 2.65072 0.00009 -0.00030 0.00027 -0.00003 2.65070 R40 2.62158 -0.00002 0.00020 -0.00022 -0.00001 2.62157 R41 2.04619 0.00000 -0.00003 0.00007 0.00003 2.04623 R42 2.04403 -0.00002 0.00003 -0.00006 -0.00003 2.04400 R43 2.64331 0.00001 -0.00006 0.00002 -0.00004 2.64327 R44 2.63855 -0.00003 0.00003 0.00006 0.00008 2.63864 R45 2.61556 0.00001 -0.00009 0.00013 0.00004 2.61560 R46 2.04133 0.00000 -0.00004 0.00002 -0.00002 2.04130 R47 2.61519 0.00006 -0.00027 0.00021 -0.00006 2.61513 R48 2.63128 -0.00009 0.00037 -0.00032 0.00005 2.63132 R49 2.04487 0.00002 -0.00010 0.00008 -0.00001 2.04486 R50 2.61625 0.00002 -0.00009 0.00002 -0.00007 2.61618 R51 2.04557 -0.00002 0.00005 -0.00005 0.00001 2.04558 A1 1.55988 -0.00007 -0.00006 0.00009 0.00003 1.55991 A2 1.87175 0.00007 0.00071 -0.00046 0.00025 1.87200 A3 1.90581 0.00010 0.00013 -0.00009 0.00004 1.90586 A4 2.11726 -0.00010 0.00077 -0.00024 0.00053 2.11779 A5 2.26009 -0.00000 -0.00091 0.00033 -0.00059 2.25950 A6 1.79599 -0.00015 -0.00033 0.00023 -0.00010 1.79589 A7 1.79370 -0.00014 -0.00018 0.00014 -0.00003 1.79367 A8 1.96658 -0.00010 0.00010 -0.00023 -0.00013 1.96645 A9 2.00136 0.00018 0.00033 -0.00023 0.00009 2.00145 A10 2.12633 -0.00010 -0.00021 0.00008 -0.00013 2.12620 A11 2.15547 -0.00008 -0.00012 0.00016 0.00004 2.15550 A12 1.92791 0.00001 0.00005 -0.00005 -0.00001 1.92790 A13 2.15103 -0.00003 0.00056 -0.00043 0.00013 2.15116 A14 2.20419 0.00002 -0.00059 0.00047 -0.00012 2.20407 A15 1.98727 0.00000 0.00042 -0.00007 0.00036 1.98763 A16 1.89064 0.00002 -0.00113 0.00076 -0.00037 1.89027 A17 1.85517 0.00002 0.00030 0.00015 0.00045 1.85562 A18 1.92852 0.00001 -0.00029 0.00010 -0.00019 1.92833 A19 1.90805 -0.00003 0.00012 -0.00028 -0.00016 1.90789 A20 1.89070 -0.00002 0.00063 -0.00070 -0.00007 1.89063 A21 1.91375 -0.00004 -0.00028 0.00021 -0.00007 1.91368 A22 1.92481 -0.00006 0.00033 -0.00055 -0.00023 1.92458 A23 1.86705 0.00009 0.00023 -0.00007 0.00017 1.86722 A24 1.89985 0.00004 -0.00048 0.00048 -0.00000 1.89985 A25 1.92545 0.00000 0.00030 -0.00010 0.00021 1.92565 A26 1.93289 -0.00003 -0.00009 0.00002 -0.00007 1.93282 A27 1.96078 0.00002 0.00055 -0.00062 -0.00008 1.96070 A28 1.93574 -0.00018 -0.00036 -0.00004 -0.00041 1.93534 A29 1.87771 0.00009 -0.00066 0.00093 0.00027 1.87798 A30 1.91269 0.00011 -0.00088 0.00083 -0.00006 1.91264 A31 1.89227 -0.00006 0.00060 -0.00053 0.00007 1.89234 A32 1.88218 0.00002 0.00082 -0.00059 0.00023 1.88241 A33 1.93564 0.00006 -0.00033 0.00027 -0.00005 1.93559 A34 1.91811 -0.00005 0.00037 -0.00039 -0.00002 1.91809 A35 1.93355 -0.00002 0.00013 -0.00006 0.00007 1.93362 A36 1.89231 -0.00000 -0.00010 0.00007 -0.00003 1.89228 A37 1.89642 0.00000 -0.00025 0.00021 -0.00004 1.89638 A38 1.88659 0.00001 0.00019 -0.00011 0.00008 1.88667 A39 1.97966 0.00010 0.00020 -0.00005 0.00015 1.97982 A40 2.13767 0.00001 0.00100 -0.00034 0.00066 2.13833 A41 2.16560 -0.00011 -0.00120 0.00041 -0.00079 2.16480 A42 1.93075 0.00004 0.00014 -0.00017 -0.00003 1.93071 A43 2.10082 -0.00004 -0.00030 0.00008 -0.00022 2.10061 A44 2.25144 -0.00000 0.00014 0.00012 0.00026 2.25170 A45 1.98782 0.00002 -0.00036 0.00035 -0.00001 1.98782 A46 2.09018 0.00000 0.00005 -0.00012 -0.00007 2.09011 A47 2.20506 -0.00003 0.00032 -0.00025 0.00008 2.20514 A48 2.11487 -0.00002 0.00021 -0.00014 0.00007 2.11493 A49 2.09801 0.00000 0.00019 -0.00016 0.00003 2.09804 A50 2.07030 0.00001 -0.00039 0.00030 -0.00009 2.07021 A51 2.11106 0.00001 0.00024 -0.00016 0.00008 2.11114 A52 2.09937 0.00003 -0.00020 0.00036 0.00016 2.09953 A53 2.07265 -0.00004 -0.00004 -0.00019 -0.00023 2.07242 A54 2.09208 -0.00006 0.00035 -0.00035 0.00000 2.09208 A55 2.09708 -0.00001 0.00025 -0.00026 -0.00002 2.09706 A56 2.09400 0.00007 -0.00060 0.00061 0.00002 2.09401 A57 2.09621 -0.00017 0.00028 -0.00040 -0.00012 2.09609 A58 2.09694 0.00007 0.00046 -0.00029 0.00017 2.09711 A59 2.09003 0.00010 -0.00074 0.00069 -0.00006 2.08998 A60 2.09233 -0.00005 0.00054 -0.00048 0.00006 2.09239 A61 2.09352 0.00006 -0.00061 0.00060 -0.00001 2.09351 A62 2.09733 -0.00001 0.00007 -0.00012 -0.00005 2.09728 A63 2.11053 -0.00000 0.00001 -0.00000 0.00001 2.11054 A64 2.08541 0.00002 -0.00020 0.00025 0.00005 2.08546 A65 2.08721 -0.00001 0.00019 -0.00024 -0.00006 2.08715 A66 2.10077 0.00004 0.00011 -0.00008 0.00003 2.10080 A67 2.14901 0.00001 -0.00040 0.00038 -0.00002 2.14899 A68 2.03336 -0.00005 0.00029 -0.00030 -0.00000 2.03336 A69 2.09257 0.00004 -0.00036 0.00030 -0.00007 2.09251 A70 2.09081 0.00001 0.00003 -0.00007 -0.00004 2.09077 A71 2.09980 -0.00005 0.00033 -0.00022 0.00011 2.09991 A72 2.06404 -0.00000 -0.00012 0.00010 -0.00002 2.06402 A73 2.07112 0.00005 -0.00029 0.00023 -0.00006 2.07106 A74 2.14802 -0.00005 0.00041 -0.00033 0.00008 2.14810 A75 2.05473 0.00002 -0.00022 0.00020 -0.00002 2.05471 A76 2.10840 -0.00000 0.00010 -0.00012 -0.00002 2.10838 A77 2.12006 -0.00002 0.00012 -0.00009 0.00003 2.12009 A78 2.08077 -0.00000 0.00003 -0.00007 -0.00004 2.08073 A79 2.11679 -0.00002 0.00014 -0.00010 0.00004 2.11682 A80 2.08563 0.00002 -0.00018 0.00018 0.00000 2.08563 A81 2.08219 -0.00000 -0.00018 0.00014 -0.00004 2.08215 A82 2.04408 -0.00004 0.00034 -0.00035 -0.00001 2.04407 A83 2.15692 0.00004 -0.00016 0.00021 0.00005 2.15696 A84 3.13436 0.00065 0.00240 0.00716 0.00956 3.14392 A85 3.13824 0.00026 0.00220 0.00034 0.00254 3.14079 D1 -0.00185 0.00006 0.00193 -0.00246 -0.00053 -0.00238 D2 3.11650 0.00005 0.00165 -0.00139 0.00026 3.11676 D3 0.00830 -0.00008 -0.00211 0.00224 0.00013 0.00844 D4 -3.11521 -0.00003 -0.00133 0.00101 -0.00032 -3.11553 D5 1.32358 -0.00001 0.00420 -0.00123 0.00297 1.32654 D6 -0.76826 0.00000 0.00477 -0.00161 0.00315 -0.76510 D7 -2.87153 0.00002 0.00455 -0.00128 0.00327 -2.86826 D8 -0.00394 -0.00000 -0.00041 0.00025 -0.00017 -0.00410 D9 -3.13836 0.00000 0.00168 0.00004 0.00173 -3.13663 D10 0.00384 0.00000 0.00038 -0.00007 0.00031 0.00415 D11 -3.12709 0.00002 -0.00063 0.00048 -0.00015 -3.12724 D12 3.13749 -0.00000 -0.00194 0.00015 -0.00178 3.13571 D13 0.00656 0.00001 -0.00296 0.00071 -0.00224 0.00432 D14 -1.61982 0.00004 0.00385 0.00037 0.00422 -1.61561 D15 2.51040 0.00001 0.00478 -0.00029 0.00449 2.51489 D16 0.48182 0.00001 0.00445 0.00008 0.00453 0.48635 D17 1.53055 0.00005 0.00642 0.00011 0.00653 1.53708 D18 -0.62242 0.00001 0.00735 -0.00054 0.00681 -0.61561 D19 -2.65100 0.00002 0.00702 -0.00017 0.00685 -2.64415 D20 0.00289 0.00000 0.00033 -0.00035 -0.00002 0.00286 D21 3.13717 0.00000 0.00023 -0.00011 0.00013 3.13730 D22 -0.00068 -0.00000 -0.00011 0.00031 0.00020 -0.00048 D23 -3.13483 -0.00000 -0.00001 0.00006 0.00005 -3.13478 D24 -0.00193 -0.00000 -0.00017 -0.00013 -0.00030 -0.00223 D25 3.12860 -0.00002 0.00089 -0.00071 0.00018 3.12878 D26 -0.00517 -0.00003 -0.00121 0.00198 0.00077 -0.00439 D27 -3.12309 -0.00002 -0.00095 0.00090 -0.00005 -3.12314 D28 0.01191 -0.00003 -0.00048 -0.00020 -0.00068 0.01124 D29 3.13798 -0.00001 0.00037 -0.00111 -0.00074 3.13724 D30 0.95609 0.00004 0.00157 -0.00019 0.00138 0.95746 D31 3.06311 -0.00003 0.00150 -0.00045 0.00106 3.06416 D32 -1.09585 -0.00005 0.00127 -0.00018 0.00110 -1.09475 D33 3.08831 0.00007 0.00017 0.00083 0.00100 3.08931 D34 -1.08785 0.00000 0.00010 0.00058 0.00068 -1.08717 D35 1.03638 -0.00001 -0.00013 0.00085 0.00072 1.03710 D36 -1.11560 0.00004 0.00084 -0.00015 0.00069 -1.11491 D37 0.99142 -0.00003 0.00077 -0.00040 0.00037 0.99179 D38 3.11565 -0.00005 0.00054 -0.00013 0.00041 3.11606 D39 -1.09309 -0.00006 0.00110 -0.00078 0.00031 -1.09278 D40 1.05420 -0.00004 0.00007 -0.00019 -0.00012 1.05408 D41 3.10878 -0.00006 0.00046 -0.00037 0.00010 3.10888 D42 3.08989 0.00000 0.00154 -0.00100 0.00054 3.09042 D43 -1.04601 0.00002 0.00051 -0.00041 0.00011 -1.04590 D44 1.00857 0.00000 0.00091 -0.00058 0.00032 1.00890 D45 0.97019 -0.00001 0.00154 -0.00121 0.00033 0.97052 D46 3.11749 0.00001 0.00051 -0.00061 -0.00010 3.11738 D47 -1.11112 -0.00001 0.00090 -0.00079 0.00011 -1.11100 D48 -0.01393 -0.00003 -0.00116 -0.00056 -0.00172 -0.01565 D49 3.13745 -0.00004 -0.00027 -0.00194 -0.00221 3.13524 D50 2.06660 -0.00002 -0.00118 -0.00041 -0.00159 2.06501 D51 -1.06520 -0.00004 -0.00030 -0.00179 -0.00208 -1.06728 D52 -2.11204 0.00001 -0.00165 0.00014 -0.00150 -2.11354 D53 1.03935 -0.00001 -0.00076 -0.00124 -0.00200 1.03735 D54 1.03374 -0.00007 -0.00218 0.00188 -0.00030 1.03344 D55 3.12584 -0.00006 -0.00228 0.00189 -0.00039 3.12545 D56 -1.07368 -0.00009 -0.00172 0.00146 -0.00026 -1.07394 D57 -1.12645 0.00008 -0.00144 0.00176 0.00032 -1.12613 D58 0.96566 0.00008 -0.00154 0.00177 0.00023 0.96589 D59 3.04932 0.00005 -0.00099 0.00135 0.00036 3.04968 D60 3.10652 0.00002 -0.00228 0.00230 0.00003 3.10655 D61 -1.08457 0.00002 -0.00238 0.00232 -0.00006 -1.08462 D62 0.99910 -0.00000 -0.00182 0.00189 0.00007 0.99916 D63 2.32843 0.00003 -0.00501 0.00034 -0.00468 2.32376 D64 -0.83890 0.00001 -0.00530 0.00152 -0.00379 -0.84269 D65 -1.77995 0.00000 -0.00520 0.00010 -0.00510 -1.78505 D66 1.33590 -0.00001 -0.00549 0.00128 -0.00421 1.33168 D67 0.27658 0.00001 -0.00450 -0.00041 -0.00491 0.27167 D68 -2.89076 -0.00001 -0.00479 0.00077 -0.00402 -2.89478 D69 -0.01304 0.00008 0.00193 -0.00166 0.00026 -0.01278 D70 -3.13790 0.00006 0.00102 -0.00068 0.00034 -3.13756 D71 3.10849 0.00003 0.00106 -0.00030 0.00076 3.10925 D72 -0.01637 0.00001 0.00016 0.00068 0.00083 -0.01554 D73 2.88047 0.00004 0.00456 0.00315 0.00771 2.88818 D74 -0.26409 0.00004 0.00468 0.00285 0.00753 -0.25655 D75 -0.27874 0.00006 0.00551 0.00212 0.00763 -0.27111 D76 2.85988 0.00006 0.00563 0.00182 0.00746 2.86734 D77 3.12942 0.00000 0.00037 -0.00021 0.00016 3.12958 D78 -0.02754 0.00002 0.00010 0.00052 0.00062 -0.02692 D79 -0.00925 0.00000 0.00025 0.00009 0.00033 -0.00892 D80 3.11697 0.00002 -0.00003 0.00082 0.00079 3.11776 D81 -3.13142 -0.00000 -0.00027 0.00011 -0.00015 -3.13158 D82 0.00207 -0.00000 -0.00006 0.00001 -0.00005 0.00203 D83 0.00728 -0.00000 -0.00014 -0.00018 -0.00032 0.00696 D84 3.14078 -0.00000 0.00007 -0.00028 -0.00022 3.14056 D85 0.00528 0.00001 -0.00018 0.00009 -0.00009 0.00519 D86 3.13851 0.00000 -0.00025 0.00035 0.00010 3.13861 D87 -3.12118 -0.00001 0.00009 -0.00064 -0.00055 -3.12172 D88 0.01205 -0.00001 0.00002 -0.00038 -0.00036 0.01170 D89 3.13995 -0.00001 -0.00013 0.00009 -0.00004 3.13991 D90 0.00081 -0.00001 0.00002 -0.00018 -0.00016 0.00065 D91 0.00670 -0.00001 -0.00007 -0.00017 -0.00023 0.00647 D92 -3.13244 -0.00001 0.00008 -0.00043 -0.00035 -3.13279 D93 3.14130 0.00001 0.00023 -0.00018 0.00005 3.14135 D94 0.00259 0.00001 -0.00008 0.00005 -0.00003 0.00256 D95 -0.00275 0.00001 0.00009 0.00008 0.00017 -0.00258 D96 -3.14146 0.00001 -0.00022 0.00031 0.00009 -3.14137 D97 -0.00137 -0.00000 -0.00002 0.00010 0.00007 -0.00130 D98 -3.13486 -0.00000 -0.00023 0.00019 -0.00003 -3.13489 D99 3.13733 0.00000 0.00028 -0.00013 0.00016 3.13749 D100 0.00384 0.00000 0.00008 -0.00003 0.00005 0.00389 D101 -3.13315 -0.00000 0.00016 -0.00050 -0.00034 -3.13349 D102 0.01074 -0.00000 -0.00006 -0.00033 -0.00039 0.01035 D103 -0.00072 0.00001 -0.00067 0.00079 0.00012 -0.00060 D104 -3.14002 0.00001 -0.00089 0.00097 0.00008 -3.13994 D105 -0.00652 -0.00000 -0.00066 0.00109 0.00042 -0.00609 D106 3.13449 0.00001 0.00005 0.00031 0.00036 3.13485 D107 -3.13867 -0.00002 0.00019 -0.00024 -0.00005 -3.13872 D108 0.00234 -0.00001 0.00090 -0.00102 -0.00011 0.00222 D109 3.14058 -0.00000 0.00020 -0.00023 -0.00003 3.14055 D110 -0.00102 -0.00001 0.00015 -0.00020 -0.00006 -0.00108 D111 -0.00332 -0.00001 0.00042 -0.00041 0.00001 -0.00331 D112 3.13826 -0.00001 0.00036 -0.00037 -0.00001 3.13825 D113 -3.14039 -0.00000 0.00015 -0.00020 -0.00005 -3.14044 D114 0.00125 -0.00000 0.00008 -0.00006 0.00003 0.00128 D115 0.00121 0.00000 0.00021 -0.00024 -0.00003 0.00118 D116 -3.14034 0.00000 0.00014 -0.00009 0.00005 -3.14029 D117 0.00035 -0.00000 -0.00000 0.00004 0.00004 0.00039 D118 -3.14074 0.00000 0.00006 0.00004 0.00010 -3.14064 D119 -3.14129 -0.00000 0.00007 -0.00011 -0.00004 -3.14133 D120 0.00081 0.00000 0.00013 -0.00011 0.00002 0.00083 D121 3.13883 0.00001 0.00012 -0.00015 -0.00003 3.13881 D122 -0.00218 0.00000 -0.00057 0.00061 0.00003 -0.00215 D123 -0.00325 0.00001 0.00006 -0.00015 -0.00009 -0.00334 D124 3.13892 0.00000 -0.00064 0.00061 -0.00003 3.13889 Item Value Threshold Converged? Maximum Force 0.000653 0.000450 NO RMS Force 0.000067 0.000300 YES Maximum Displacement 0.026768 0.001800 NO RMS Displacement 0.005792 0.001200 NO Predicted change in Energy=-5.840119D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.937481 8.063656 6.758227 2 9 0 -1.992399 10.800221 2.724695 3 9 0 2.436048 9.282946 -0.048297 4 8 0 1.112885 8.455538 4.496902 5 7 0 1.101704 11.301991 5.059296 6 7 0 2.116865 11.117862 5.946416 7 7 0 2.610349 12.806823 4.529287 8 7 0 -0.481192 7.372432 6.517558 9 7 0 3.727201 4.032943 11.953516 10 6 0 2.993810 12.039061 5.586597 11 6 0 1.417845 12.315298 4.227778 12 6 0 -0.100509 10.480447 5.102363 13 6 0 -0.038582 9.220131 4.181547 14 6 0 -1.340778 8.362637 4.404207 15 6 0 -1.397101 7.130718 3.477674 16 6 0 -1.453980 7.919073 5.844010 17 6 0 -2.154117 7.331932 8.109203 18 6 0 -0.849293 7.036635 7.809090 19 6 0 2.954766 4.541451 11.258605 20 6 0 0.131156 6.402557 8.707278 21 6 0 -0.095858 6.322524 10.091418 22 6 0 0.823011 5.712473 10.930448 23 6 0 2.003279 5.169557 10.397977 24 6 0 2.245420 5.248922 9.018627 25 6 0 1.317407 5.859898 8.187950 26 6 0 0.090801 9.639448 2.712772 27 6 0 1.215367 9.268961 1.968051 28 6 0 1.326567 9.661079 0.645306 29 6 0 0.364878 10.417111 -0.001735 30 6 0 -0.760697 10.794115 0.726155 31 6 0 -0.871499 10.403687 2.049755 32 1 0 3.932568 12.164646 6.104823 33 1 0 0.764782 12.661404 3.442170 34 1 0 0.926198 7.980610 5.329454 35 1 0 -2.197506 9.000278 4.182366 36 1 0 -2.698036 7.151499 9.022389 37 1 0 -0.990986 6.751522 10.523764 38 1 0 0.636125 5.660553 11.995602 39 1 0 3.154481 4.831130 8.604445 40 1 0 1.506141 5.912877 7.124224 41 1 0 1.992257 8.675979 2.428128 42 1 0 0.489065 10.702321 -1.038150 43 1 0 -1.548718 11.384867 0.276950 44 1 0 -0.951702 11.105562 4.836120 45 1 0 -0.218255 10.164684 6.137346 46 1 0 -0.536358 6.480728 3.641620 47 1 0 -2.304860 6.557685 3.676185 48 1 0 -1.410425 7.434541 2.429848 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.965013 0.000000 3 F 8.757298 5.440841 0.000000 4 O 4.655388 4.275634 4.805643 0.000000 5 N 5.448688 3.908402 5.651949 2.901501 0.000000 6 N 5.961009 5.231293 6.277371 3.193279 1.360675 7 N 7.631791 5.335569 5.779479 4.601861 2.195778 8 N 2.563020 5.330975 7.434434 2.792356 4.480348 9 N 9.362461 12.793788 13.163326 9.055114 10.356764 10 C 7.235799 5.881113 6.297564 4.191295 2.097948 11 C 6.591548 4.022994 5.340104 3.881131 1.348391 12 C 4.078134 3.055292 5.864933 2.437040 1.456745 13 C 4.047262 2.904566 4.900952 1.417719 2.530777 14 C 2.860116 3.031037 5.910683 2.457170 3.877455 15 C 3.742349 3.792968 5.635388 3.015627 5.113225 16 C 1.748563 4.280307 7.191088 2.948100 4.311778 17 C 1.724591 6.406880 9.561427 4.998451 5.971907 18 C 2.553353 6.428245 8.807833 4.102928 5.437004 19 C 8.208404 11.682220 12.271792 8.027031 9.357893 20 C 3.996821 7.722708 9.501014 4.785998 6.184997 21 C 4.713441 8.826961 10.862250 6.108143 7.179937 22 C 6.089071 10.057142 11.656887 6.999925 8.111154 23 C 6.784887 10.322261 11.235297 6.812720 8.180532 24 C 6.316217 9.401575 9.925664 5.657828 7.322843 25 C 5.000473 8.075194 8.989126 4.516969 6.281033 26 C 5.293328 2.384797 3.640163 2.372640 3.048303 27 C 6.453271 3.634148 2.357099 2.658430 3.701611 28 C 7.622446 4.078852 1.361991 4.041508 4.714495 29 C 7.882983 3.624493 2.361830 4.964375 5.190372 30 C 6.969914 2.347614 3.619750 4.816409 4.743689 31 C 5.649224 1.367186 4.074034 3.704267 3.709153 32 H 8.027617 6.956447 6.957346 4.928844 3.138645 33 H 6.770692 3.403060 5.137166 4.350051 2.139303 34 H 4.120232 4.822155 5.735497 0.976499 3.336968 35 H 2.838994 2.325224 6.280783 3.369624 4.117241 36 H 2.452712 7.312458 10.638573 6.058356 6.882639 37 H 4.437320 8.844222 11.398296 6.607042 7.412592 38 H 6.780535 10.921311 12.704998 8.016841 8.952928 39 H 7.139310 9.833203 9.757293 5.846054 7.658591 40 H 4.950311 7.448608 7.979170 3.677308 5.785330 41 H 6.589918 4.525245 2.588058 2.258698 3.822573 42 H 8.915563 4.508464 2.604837 6.006163 6.157416 43 H 7.413910 2.555410 4.516881 5.785594 5.468312 44 H 4.109867 2.373689 6.217420 3.376420 2.074817 45 H 3.491991 3.898420 6.788591 2.717383 2.048890 46 H 4.240789 4.649605 5.504827 2.711344 5.285606 47 H 3.488143 4.359137 6.616270 3.994547 6.002176 48 H 4.632770 3.428327 4.934892 3.417930 5.308668 6 7 8 9 10 6 N 0.000000 7 N 2.259285 0.000000 8 N 4.593947 6.560751 0.000000 9 N 9.427328 11.547619 7.642801 0.000000 10 C 1.321783 1.361766 5.892347 10.255410 0.000000 11 C 2.208212 1.324602 5.769000 11.559307 2.099134 12 C 2.456720 3.617899 3.436197 10.156770 3.498367 13 C 3.370770 4.472373 3.011120 10.074301 4.372177 14 C 4.682410 5.947927 2.487096 10.070885 5.805410 15 C 5.860031 7.027355 3.184056 10.377600 6.915164 16 C 4.795171 6.491330 1.303381 8.903523 6.068228 17 C 6.103458 8.092612 2.309469 7.762214 7.417665 18 C 5.378109 7.484738 1.384309 6.866057 6.688287 19 C 8.495328 10.663898 6.503675 1.156779 9.401454 20 C 5.813733 8.038447 2.471942 5.393021 7.050079 21 C 6.713602 8.961417 3.744765 4.829635 7.906849 22 C 7.465445 9.721072 4.891831 3.507394 8.561240 23 C 7.430453 9.650797 5.107142 2.585247 8.445153 24 C 6.625667 8.798251 4.266035 3.505403 7.644927 25 C 5.771463 7.957216 2.883214 4.829530 6.910819 26 C 4.092322 4.436228 4.465752 11.403844 4.737561 27 C 4.478674 4.585017 5.212787 11.551395 4.891850 28 C 5.554148 5.160341 6.556619 12.857472 5.731567 29 C 6.240273 5.593123 7.244797 13.963912 6.385254 30 C 5.969615 5.466147 6.732488 13.853098 6.266587 31 C 4.962291 4.903714 5.413142 12.641950 5.488562 32 H 2.101815 2.154755 6.528165 10.018681 1.079628 33 H 3.237576 2.146879 6.243691 12.476749 3.155067 34 H 3.411844 5.173873 1.939644 8.204139 4.562035 35 H 5.119554 6.142117 3.323965 10.962087 6.177041 36 H 6.955352 8.963795 3.352221 7.720140 8.251669 37 H 7.048104 9.250407 4.085964 5.629933 8.259072 38 H 8.280547 10.522005 5.847041 3.493657 9.344484 39 H 6.903967 8.972997 4.902187 3.490185 7.815848 40 H 5.371413 7.448454 2.539259 5.638202 6.489035 41 H 4.284468 4.675551 4.953849 10.737822 4.721160 42 H 7.183771 6.318634 8.313741 14.958259 7.207489 43 H 6.756525 6.115731 7.495627 14.772552 7.018182 44 H 3.263282 3.959374 4.121270 11.071197 4.123312 45 H 2.529385 4.191391 2.830259 9.326988 3.759518 46 H 5.818478 7.121040 3.011511 9.656977 6.865865 47 H 6.745429 7.996173 3.473180 10.548663 7.859457 48 H 6.194746 7.031052 4.192459 11.343119 7.110834 11 12 13 14 15 11 C 0.000000 12 C 2.537120 0.000000 13 C 3.421019 1.562092 0.000000 14 C 4.823345 2.551628 1.574988 0.000000 15 C 5.946970 3.942265 2.589722 1.542485 0.000000 16 C 5.494213 2.990411 2.541630 1.510826 2.494852 17 C 7.256604 4.813682 4.844302 3.930759 4.697299 18 C 6.769785 4.443747 4.310913 3.686877 4.366934 19 C 10.593741 9.083264 8.996384 8.946280 9.283638 20 C 7.528744 5.447776 5.333832 4.952264 5.496775 21 C 8.519796 6.494537 6.582247 6.168975 6.788816 22 C 9.427456 7.586372 7.654650 7.368662 7.904692 23 C 9.459160 7.789416 7.695476 7.569924 7.956087 24 C 8.577342 6.943296 6.662170 6.621851 6.892843 25 C 7.573985 5.734178 5.401956 5.257980 5.583031 26 C 3.349099 2.540478 1.532928 2.557463 3.015403 27 C 3.798359 3.608759 2.544472 3.645567 3.698112 28 C 4.459520 4.751134 3.816159 4.788530 4.673693 29 C 4.754012 5.125663 4.369828 5.151937 5.100121 30 C 4.395612 4.436828 3.865051 4.447095 4.625619 31 C 3.693120 3.149402 2.576644 3.151119 3.609368 32 H 3.141629 4.484101 5.304639 6.719787 7.787664 33 H 1.078638 2.874290 3.610322 4.882447 5.938306 34 H 4.499436 2.711989 1.945482 2.478145 3.090166 35 H 4.905321 2.726663 2.170089 1.090772 2.152323 36 H 8.160490 5.761566 5.897939 4.963528 5.695325 37 H 8.740567 6.639986 6.872031 6.337745 7.067963 38 H 10.258451 8.443385 8.613088 8.296908 8.879780 39 H 8.842166 7.400967 7.001500 7.093722 7.231098 40 H 7.027673 5.247088 4.688650 4.637322 4.817601 41 H 4.100406 3.845427 2.737679 3.887440 3.870030 42 H 5.585188 6.172741 5.451655 6.200137 6.058600 43 H 5.027448 5.118583 4.713011 5.119703 5.325918 44 H 2.729156 1.089120 2.194790 2.803848 4.224114 45 H 3.308839 1.088467 2.179360 2.740657 4.203389 46 H 6.180995 4.280361 2.836130 2.184082 1.090983 47 H 6.878437 4.720297 3.532708 2.171940 1.091696 48 H 5.920596 4.258610 2.852847 2.182730 1.091067 16 17 18 19 20 16 C 0.000000 17 C 2.442545 0.000000 18 C 2.237383 1.371069 0.000000 19 C 7.756495 6.618625 5.709288 0.000000 20 C 3.607046 2.538484 1.473118 4.236244 0.000000 21 C 4.736448 3.030595 2.507317 3.720330 1.404915 22 C 5.993799 4.409689 3.780593 2.454253 2.428450 23 C 6.344375 5.215198 4.280828 1.428470 2.807775 24 C 5.558189 4.951960 3.773083 2.453811 2.428565 25 C 4.173110 3.771546 2.494561 3.721313 1.404055 26 C 3.892388 6.283769 5.799213 10.354860 6.812723 27 C 4.895985 7.267685 6.585123 10.568314 7.403307 28 C 6.147565 8.558613 7.933592 11.895535 8.777378 29 C 6.612199 9.036093 8.597140 12.962490 9.592610 30 C 5.910918 8.272710 8.018384 12.799726 9.153115 31 C 4.572631 6.913588 6.671392 11.567585 7.831792 32 H 6.863513 8.026232 7.215762 9.253684 7.377342 33 H 5.760333 7.661882 7.301592 11.481564 8.203414 34 H 2.435940 4.199539 3.192500 7.148268 3.812091 35 H 2.117285 4.266769 4.338975 9.823452 5.713637 36 H 3.498420 1.078107 2.214303 6.615677 2.943558 37 H 4.845373 2.742235 2.733280 4.581851 2.163469 38 H 6.878339 5.067845 4.650479 2.677994 3.408613 39 H 6.196234 5.889014 4.639726 2.677381 3.408879 40 H 3.798169 4.047392 2.698137 4.590472 2.153237 41 H 4.910978 7.160551 6.302111 9.797860 6.932522 42 H 7.673722 10.100495 9.669649 13.973052 10.657834 43 H 6.558418 8.839512 8.725219 13.700746 9.935583 44 H 3.379620 5.138011 5.040357 9.979797 6.186816 45 H 2.579889 3.957305 3.602447 8.241122 4.569489 46 H 2.785927 4.827109 4.216013 8.600419 5.110046 47 H 2.697562 4.502647 4.407831 9.445737 5.591970 48 H 3.448648 5.728759 5.423048 10.265078 6.545807 21 22 23 24 25 21 C 0.000000 22 C 1.385805 0.000000 23 C 2.414475 1.404036 0.000000 24 C 2.790176 2.427589 1.402689 0.000000 25 C 2.415477 2.790602 2.414790 1.387273 0.000000 26 C 8.092048 9.137148 9.093947 7.980158 6.765141 27 C 8.740131 9.650239 9.406890 8.181219 7.093608 28 C 10.119204 11.028564 10.758546 9.509150 8.446333 29 C 10.901819 11.910337 11.763298 10.564732 9.420533 30 C 10.399293 11.509076 11.524729 10.418782 9.183867 31 C 9.051290 10.185557 10.264174 9.211513 7.944480 32 H 8.139505 8.636350 8.431168 7.691811 7.136409 33 H 9.226841 10.215936 10.297810 9.393298 8.311937 34 H 5.144915 6.043694 5.895087 4.776240 3.580707 35 H 6.819398 8.091341 8.423470 7.563180 6.185572 36 H 2.932806 4.255497 5.284193 5.296940 4.299803 37 H 1.082689 2.129695 3.388813 3.872669 3.402895 38 H 2.144743 1.082670 2.159304 3.409054 3.873254 39 H 3.872990 3.409225 2.157906 1.082816 2.146317 40 H 3.396829 3.872231 3.393690 2.139190 1.081638 41 H 8.284020 9.079590 8.707101 7.432596 6.446804 42 H 11.974641 12.971409 12.794113 11.574243 10.452566 43 H 11.138307 12.300332 12.396852 11.334117 10.065976 44 H 7.157379 8.329216 8.654612 7.874972 6.625753 45 H 5.514695 6.624217 6.931052 6.207752 5.009432 46 H 6.466758 7.454201 7.336026 6.178013 4.948837 47 H 6.788976 7.944954 8.103668 7.138599 5.827842 48 H 7.852664 8.956225 8.959610 7.845646 6.563255 26 27 28 29 30 26 C 0.000000 27 C 1.398757 0.000000 28 C 2.408735 1.384116 0.000000 29 C 2.836975 2.433441 1.383868 0.000000 30 C 2.450500 2.788052 2.376337 1.392435 0.000000 31 C 1.396307 2.376824 2.712091 2.395292 1.384424 32 H 5.713302 5.734201 6.547169 7.285077 7.268780 33 H 3.180957 3.726221 4.140048 4.130043 3.631885 34 H 3.208840 3.611440 4.992546 5.888394 5.652591 35 H 2.793670 4.077141 5.036521 5.106851 4.150622 36 H 7.333401 8.340387 9.626575 10.073752 9.265498 37 H 8.397736 9.187258 10.555591 11.227690 10.601356 38 H 10.114342 10.672765 12.054466 12.908699 12.462144 39 H 8.198651 8.215609 9.487759 10.632563 10.627948 40 H 5.945707 6.159056 7.487166 8.507050 8.360642 41 H 2.150542 1.080212 2.142901 3.403548 3.868071 42 H 3.918894 3.408706 2.149329 1.082092 2.164047 43 H 3.415806 3.870019 3.372594 2.162422 1.082473 44 H 2.782968 4.036720 4.983971 5.060849 4.126173 45 H 3.478376 4.498957 5.727355 6.171878 5.474616 46 H 3.351657 3.693727 4.750056 5.438877 5.211102 47 H 4.020525 4.760329 5.657256 5.962363 5.388364 48 H 2.682413 3.236223 3.953883 4.237926 3.822494 31 32 33 34 35 31 C 0.000000 32 H 6.528676 0.000000 33 H 3.116652 4.167896 0.000000 34 H 4.456393 5.210145 5.049527 0.000000 35 H 2.876782 7.161485 4.767271 3.480382 0.000000 36 H 7.907629 8.809583 8.572573 5.240255 5.205223 37 H 9.228294 8.548118 9.389270 5.671605 6.835636 38 H 11.121606 9.373955 11.053943 7.064301 8.957114 39 H 9.498730 7.786783 9.678478 5.060636 8.098170 40 H 7.181279 6.783166 7.723324 2.798759 5.648325 41 H 3.365894 5.427125 4.291688 3.168234 4.553750 42 H 3.387547 8.063385 4.897682 6.938672 6.112969 43 H 2.136393 8.038449 4.123159 6.575862 4.621629 44 H 2.874524 5.156293 2.703712 3.679023 2.532122 45 H 4.146354 4.607628 3.803149 2.594733 3.015829 46 H 4.246877 7.638429 6.319296 2.690260 3.065934 47 H 4.414921 8.731655 6.836143 3.898429 2.496799 48 H 3.041503 8.026638 5.751210 3.763737 2.478376 36 37 38 39 40 36 H 0.000000 37 H 2.308274 0.000000 38 H 4.709516 2.450308 0.000000 39 H 6.309576 4.955460 4.304650 0.000000 40 H 4.776224 4.300678 4.954889 2.465412 0.000000 41 H 8.234511 8.839829 10.122670 7.367531 5.470316 42 H 11.134649 12.307608 13.975684 11.599783 9.518275 43 H 9.783917 11.259491 13.223770 11.593908 9.282240 44 H 6.017404 7.162995 9.133865 8.392229 6.183880 45 H 4.853048 5.611367 7.438839 6.775597 4.693114 46 H 5.837419 6.902457 8.475637 6.401023 4.077105 47 H 5.393431 6.975182 8.869438 7.554677 5.179621 48 H 6.723069 8.133506 9.941784 8.108130 5.732276 41 42 43 44 45 41 H 0.000000 42 H 4.287276 0.000000 43 H 4.950166 2.519507 0.000000 44 H 4.513113 6.061804 4.606568 0.000000 45 H 4.567374 7.230290 6.132146 1.765328 0.000000 46 H 3.561683 6.385420 6.032948 4.794625 4.461095 47 H 4.950761 6.870879 5.952162 4.884636 4.839594 48 H 3.622074 5.129664 4.501018 4.413272 4.756101 46 47 48 46 H 0.000000 47 H 1.770512 0.000000 48 H 1.772610 1.766988 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): 0.2254713 0.0705807 0.0649110 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 3100.7708862034 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ 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-111028.chk" B after Tr= -0.009491 0.001295 -0.000767 Rot= 1.000000 -0.000022 -0.000117 0.000228 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= 40959075. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 1042. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3607 1042. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1042. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2959 934. Error on total polarization charges = 0.02258 SCF Done: E(RB3LYP) = -1795.82748092 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 -0.000154836 -0.000153446 0.000007396 2 9 0.000013209 0.000005442 -0.000020298 3 9 0.000005365 -0.000007068 0.000020580 4 8 0.000051175 -0.000104683 0.000120419 5 7 0.000196980 0.000144362 -0.000004836 6 7 -0.000003770 -0.000074884 0.000097219 7 7 0.000023070 0.000155741 -0.000127867 8 7 -0.000016524 -0.000056082 -0.000070908 9 7 0.000094296 -0.000141334 0.000230862 10 6 -0.000171175 -0.000150767 0.000015096 11 6 0.000084249 0.000037287 -0.000066707 12 6 -0.000102550 -0.000001513 0.000035661 13 6 0.000112297 0.000032868 -0.000067486 14 6 -0.000312297 -0.000021135 -0.000026521 15 6 0.000072102 -0.000000102 -0.000019374 16 6 0.000246832 0.000137861 0.000043507 17 6 0.000049840 0.000173547 -0.000015564 18 6 -0.000046279 -0.000069123 -0.000025422 19 6 -0.000090444 0.000220042 -0.000400610 20 6 -0.000073995 0.000014915 -0.000026586 21 6 -0.000060163 0.000021406 0.000090760 22 6 -0.000041605 0.000001208 0.000137453 23 6 -0.000051381 -0.000045278 0.000101983 24 6 0.000162399 -0.000079224 -0.000063913 25 6 0.000105180 -0.000002631 -0.000017913 26 6 -0.000091261 0.000085798 0.000013057 27 6 -0.000068393 0.000072581 -0.000002617 28 6 0.000141909 -0.000048384 -0.000034691 29 6 -0.000165141 0.000033635 0.000082891 30 6 0.000026722 0.000012309 -0.000075322 31 6 0.000078629 -0.000058476 0.000060383 32 1 -0.000022012 -0.000009432 -0.000016125 33 1 -0.000029556 -0.000029836 0.000060381 34 1 0.000037264 0.000007424 0.000009200 35 1 0.000009907 -0.000091666 0.000053173 36 1 0.000010561 0.000044515 0.000007283 37 1 0.000018833 -0.000048534 -0.000002580 38 1 -0.000033036 0.000014662 -0.000023337 39 1 -0.000019826 0.000006388 -0.000028627 40 1 0.000008575 -0.000013011 0.000023550 41 1 0.000014401 -0.000026762 -0.000030649 42 1 -0.000006426 0.000012143 -0.000024219 43 1 0.000028884 -0.000001678 -0.000009160 44 1 0.000033638 -0.000050129 0.000048303 45 1 -0.000023469 0.000023081 -0.000068431 46 1 -0.000028830 -0.000027610 -0.000011125 47 1 0.000008171 0.000040270 0.000002018 48 1 -0.000021518 0.000015303 0.000019715 ------------------------------------------------------------------- Cartesian Forces: Max 0.000400610 RMS 0.000086476 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000263530 RMS 0.000049456 Search for a local minimum. Step number 9 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 DE= -4.56D-06 DEPred=-5.84D-06 R= 7.81D-01 TightC=F SS= 1.41D+00 RLast= 2.69D-02 DXNew= 7.1352D-01 8.0641D-02 Trust test= 7.81D-01 RLast= 2.69D-02 DXMaxT set to 4.24D-01 ITU= 1 0 1 0 1 0 -1 1 0 Eigenvalues --- 0.00094 0.00232 0.00277 0.00661 0.00798 Eigenvalues --- 0.00929 0.01066 0.01252 0.01534 0.01578 Eigenvalues --- 0.01714 0.01761 0.01835 0.01929 0.02050 Eigenvalues --- 0.02056 0.02116 0.02121 0.02143 0.02155 Eigenvalues --- 0.02158 0.02164 0.02176 0.02188 0.02195 Eigenvalues --- 0.02201 0.02228 0.02236 0.02253 0.02268 Eigenvalues --- 0.02284 0.02334 0.02413 0.02480 0.02527 Eigenvalues --- 0.02703 0.03742 0.04311 0.04382 0.05020 Eigenvalues --- 0.05371 0.05463 0.05554 0.05625 0.05966 Eigenvalues --- 0.06879 0.07963 0.08557 0.09697 0.12842 Eigenvalues --- 0.15636 0.15935 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16002 Eigenvalues --- 0.16018 0.16044 0.16199 0.16324 0.17955 Eigenvalues --- 0.18163 0.19405 0.20758 0.22027 0.22177 Eigenvalues --- 0.22470 0.22896 0.23295 0.23595 0.23799 Eigenvalues --- 0.24113 0.24319 0.24665 0.24971 0.24999 Eigenvalues --- 0.25004 0.25037 0.25485 0.25593 0.25941 Eigenvalues --- 0.26597 0.26954 0.28343 0.28966 0.29329 Eigenvalues --- 0.29855 0.32248 0.33798 0.34576 0.34724 Eigenvalues --- 0.34749 0.34856 0.34971 0.35194 0.35442 Eigenvalues --- 0.35619 0.35645 0.35669 0.35700 0.35753 Eigenvalues --- 0.35813 0.35945 0.36126 0.36239 0.36505 Eigenvalues --- 0.37770 0.37952 0.41272 0.41575 0.42163 Eigenvalues --- 0.42327 0.42755 0.43695 0.45184 0.46095 Eigenvalues --- 0.46262 0.46419 0.46669 0.46868 0.47048 Eigenvalues --- 0.47997 0.48168 0.48662 0.49236 0.50580 Eigenvalues --- 0.51399 0.52271 0.53668 0.54032 0.58994 Eigenvalues --- 0.64217 0.64405 1.32106 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-7.42082382D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.01552 0.16436 0.35156 -0.20594 -0.22306 RFO-DIIS coefs: -0.02840 -0.02269 -0.01064 -0.04071 Iteration 1 RMS(Cart)= 0.00625086 RMS(Int)= 0.00000820 Iteration 2 RMS(Cart)= 0.00001617 RMS(Int)= 0.00000118 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000118 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30431 0.00008 -0.00073 0.00041 -0.00032 3.30398 R2 3.25901 -0.00005 0.00004 -0.00014 -0.00010 3.25891 R3 2.58361 -0.00002 0.00004 -0.00001 0.00003 2.58364 R4 2.57379 -0.00000 0.00029 -0.00022 0.00007 2.57386 R5 2.67910 0.00015 -0.00005 0.00011 0.00007 2.67917 R6 1.84532 -0.00000 0.00004 -0.00008 -0.00004 1.84527 R7 2.57130 -0.00008 0.00006 -0.00015 -0.00008 2.57122 R8 2.54809 0.00004 -0.00014 0.00019 0.00005 2.54814 R9 2.75285 0.00010 -0.00023 0.00025 0.00002 2.75286 R10 2.49781 -0.00006 0.00013 -0.00010 0.00004 2.49784 R11 2.57336 0.00014 -0.00022 0.00023 0.00001 2.57337 R12 2.50314 -0.00005 0.00013 -0.00017 -0.00004 2.50309 R13 2.46303 -0.00002 0.00018 -0.00004 0.00014 2.46317 R14 2.61597 0.00003 -0.00009 0.00008 -0.00002 2.61595 R15 2.18600 0.00026 -0.00014 0.00017 0.00003 2.18603 R16 2.04020 -0.00003 0.00007 -0.00008 -0.00001 2.04019 R17 2.03833 -0.00004 0.00011 -0.00012 -0.00001 2.03832 R18 2.95193 0.00002 -0.00035 0.00033 -0.00002 2.95191 R19 2.05814 -0.00007 0.00015 -0.00021 -0.00006 2.05808 R20 2.05690 -0.00007 0.00023 -0.00024 -0.00001 2.05690 R21 2.97630 0.00017 -0.00071 0.00084 0.00013 2.97643 R22 2.89681 0.00004 -0.00005 0.00023 0.00018 2.89699 R23 2.91488 -0.00001 0.00004 -0.00005 -0.00001 2.91486 R24 2.85505 -0.00004 -0.00015 0.00006 -0.00009 2.85496 R25 2.06126 -0.00007 0.00017 -0.00026 -0.00009 2.06117 R26 2.06166 -0.00001 0.00002 -0.00002 -0.00000 2.06165 R27 2.06301 -0.00003 0.00007 -0.00011 -0.00004 2.06296 R28 2.06182 -0.00001 -0.00001 0.00001 0.00001 2.06182 R29 2.59095 0.00001 0.00013 -0.00003 0.00010 2.59105 R30 2.03733 -0.00001 -0.00002 0.00000 -0.00002 2.03731 R31 2.78379 0.00004 -0.00003 0.00010 0.00007 2.78386 R32 2.69942 -0.00013 0.00023 -0.00033 -0.00011 2.69931 R33 2.65490 0.00010 -0.00013 0.00027 0.00013 2.65504 R34 2.65328 0.00014 -0.00023 0.00036 0.00013 2.65341 R35 2.61879 0.00000 -0.00003 -0.00007 -0.00011 2.61868 R36 2.04599 -0.00004 0.00002 -0.00008 -0.00006 2.04592 R37 2.65324 0.00011 -0.00017 0.00030 0.00013 2.65338 R38 2.04595 -0.00002 0.00002 -0.00002 0.00001 2.04596 R39 2.65070 0.00006 -0.00016 0.00018 0.00001 2.65071 R40 2.62157 -0.00001 0.00007 -0.00009 -0.00002 2.62154 R41 2.04623 -0.00001 0.00001 0.00001 0.00002 2.04625 R42 2.04400 -0.00002 0.00001 -0.00005 -0.00005 2.04395 R43 2.64327 0.00002 -0.00004 0.00002 -0.00002 2.64325 R44 2.63864 -0.00007 0.00008 -0.00005 0.00003 2.63867 R45 2.61560 0.00000 -0.00002 0.00006 0.00004 2.61564 R46 2.04130 0.00001 -0.00005 0.00004 -0.00001 2.04130 R47 2.61513 0.00007 -0.00020 0.00019 -0.00001 2.61512 R48 2.63132 -0.00010 0.00022 -0.00024 -0.00002 2.63130 R49 2.04486 0.00003 -0.00007 0.00007 0.00001 2.04487 R50 2.61618 0.00004 -0.00009 0.00005 -0.00004 2.61614 R51 2.04558 -0.00002 0.00004 -0.00005 -0.00001 2.04557 A1 1.55991 -0.00005 0.00010 -0.00007 0.00003 1.55994 A2 1.87200 0.00006 0.00004 0.00021 0.00025 1.87225 A3 1.90586 0.00010 -0.00018 0.00027 0.00009 1.90595 A4 2.11779 -0.00009 0.00102 -0.00052 0.00049 2.11828 A5 2.25950 -0.00001 -0.00084 0.00025 -0.00060 2.25890 A6 1.79589 -0.00013 0.00034 -0.00047 -0.00012 1.79576 A7 1.79367 -0.00013 0.00033 -0.00040 -0.00007 1.79360 A8 1.96645 -0.00004 0.00001 -0.00013 -0.00012 1.96633 A9 2.00145 0.00015 -0.00043 0.00054 0.00011 2.00157 A10 2.12620 -0.00008 0.00017 -0.00030 -0.00013 2.12607 A11 2.15550 -0.00007 0.00026 -0.00024 0.00002 2.15552 A12 1.92790 0.00001 -0.00007 0.00005 -0.00002 1.92789 A13 2.15116 -0.00006 0.00032 -0.00035 -0.00003 2.15113 A14 2.20407 0.00005 -0.00024 0.00030 0.00005 2.20412 A15 1.98763 -0.00005 0.00025 -0.00004 0.00021 1.98784 A16 1.89027 0.00002 -0.00099 0.00059 -0.00040 1.88987 A17 1.85562 0.00004 0.00064 -0.00003 0.00060 1.85623 A18 1.92833 0.00002 -0.00036 0.00017 -0.00018 1.92814 A19 1.90789 0.00000 0.00022 -0.00028 -0.00006 1.90783 A20 1.89063 -0.00003 0.00028 -0.00044 -0.00016 1.89047 A21 1.91368 -0.00000 -0.00005 0.00004 -0.00001 1.91367 A22 1.92458 -0.00004 -0.00001 -0.00013 -0.00015 1.92444 A23 1.86722 0.00005 0.00020 0.00002 0.00021 1.86743 A24 1.89985 0.00003 -0.00019 0.00020 0.00001 1.89986 A25 1.92565 -0.00007 0.00013 -0.00023 -0.00010 1.92555 A26 1.93282 0.00003 -0.00006 0.00010 0.00004 1.93286 A27 1.96070 -0.00001 0.00018 -0.00027 -0.00009 1.96061 A28 1.93534 -0.00008 -0.00010 -0.00020 -0.00030 1.93504 A29 1.87798 0.00007 -0.00039 0.00077 0.00038 1.87836 A30 1.91264 0.00007 -0.00049 0.00053 0.00003 1.91267 A31 1.89234 -0.00004 0.00027 -0.00033 -0.00006 1.89228 A32 1.88241 -0.00001 0.00058 -0.00053 0.00005 1.88246 A33 1.93559 0.00007 -0.00027 0.00038 0.00011 1.93569 A34 1.91809 -0.00005 0.00019 -0.00034 -0.00014 1.91795 A35 1.93362 -0.00003 0.00015 -0.00013 0.00002 1.93364 A36 1.89228 -0.00001 -0.00006 0.00003 -0.00003 1.89225 A37 1.89638 0.00000 -0.00016 0.00019 0.00003 1.89641 A38 1.88667 0.00001 0.00016 -0.00014 0.00002 1.88669 A39 1.97982 0.00004 0.00009 0.00003 0.00012 1.97993 A40 2.13833 -0.00009 0.00091 -0.00046 0.00045 2.13878 A41 2.16480 0.00004 -0.00099 0.00042 -0.00058 2.16423 A42 1.93071 0.00005 -0.00005 0.00005 0.00000 1.93072 A43 2.10061 -0.00003 -0.00022 -0.00002 -0.00024 2.10037 A44 2.25170 -0.00002 0.00027 -0.00004 0.00023 2.25193 A45 1.98782 -0.00000 -0.00013 0.00012 -0.00001 1.98781 A46 2.09011 0.00003 -0.00003 0.00001 -0.00003 2.09009 A47 2.20514 -0.00002 0.00017 -0.00013 0.00004 2.20518 A48 2.11493 -0.00001 0.00011 -0.00007 0.00004 2.11497 A49 2.09804 0.00001 0.00010 -0.00007 0.00004 2.09808 A50 2.07021 0.00000 -0.00021 0.00014 -0.00007 2.07014 A51 2.11114 -0.00001 0.00013 -0.00008 0.00005 2.11118 A52 2.09953 0.00002 0.00000 0.00019 0.00020 2.09973 A53 2.07242 -0.00001 -0.00013 -0.00010 -0.00023 2.07219 A54 2.09208 -0.00004 0.00019 -0.00023 -0.00004 2.09204 A55 2.09706 -0.00002 0.00009 -0.00018 -0.00008 2.09698 A56 2.09401 0.00006 -0.00028 0.00040 0.00013 2.09414 A57 2.09609 -0.00000 0.00016 -0.00018 -0.00002 2.09607 A58 2.09711 -0.00009 0.00023 -0.00028 -0.00005 2.09706 A59 2.08998 0.00009 -0.00039 0.00046 0.00007 2.09005 A60 2.09239 -0.00007 0.00028 -0.00035 -0.00007 2.09232 A61 2.09351 0.00007 -0.00029 0.00041 0.00012 2.09363 A62 2.09728 0.00000 0.00001 -0.00006 -0.00005 2.09723 A63 2.11054 0.00003 0.00001 0.00006 0.00007 2.11061 A64 2.08546 0.00000 -0.00003 0.00010 0.00007 2.08553 A65 2.08715 -0.00003 0.00003 -0.00016 -0.00013 2.08702 A66 2.10080 0.00001 0.00014 -0.00009 0.00005 2.10085 A67 2.14899 0.00003 -0.00027 0.00028 0.00001 2.14900 A68 2.03336 -0.00004 0.00013 -0.00019 -0.00006 2.03329 A69 2.09251 0.00005 -0.00025 0.00026 0.00001 2.09251 A70 2.09077 0.00001 -0.00001 -0.00000 -0.00001 2.09076 A71 2.09991 -0.00006 0.00026 -0.00026 0.00000 2.09991 A72 2.06402 0.00000 -0.00010 0.00008 -0.00002 2.06400 A73 2.07106 0.00006 -0.00022 0.00023 0.00001 2.07108 A74 2.14810 -0.00006 0.00031 -0.00031 0.00001 2.14811 A75 2.05471 0.00002 -0.00016 0.00016 0.00001 2.05472 A76 2.10838 -0.00000 0.00008 -0.00009 -0.00000 2.10838 A77 2.12009 -0.00002 0.00007 -0.00008 -0.00000 2.12009 A78 2.08073 0.00000 -0.00000 -0.00003 -0.00004 2.08069 A79 2.11682 -0.00003 0.00009 -0.00010 -0.00002 2.11681 A80 2.08563 0.00002 -0.00008 0.00014 0.00005 2.08568 A81 2.08215 0.00001 -0.00015 0.00011 -0.00004 2.08211 A82 2.04407 -0.00003 0.00018 -0.00022 -0.00004 2.04403 A83 2.15696 0.00003 -0.00003 0.00011 0.00008 2.15704 A84 3.14392 -0.00022 -0.00013 -0.00215 -0.00228 3.14164 A85 3.14079 0.00009 0.00034 0.00211 0.00245 3.14324 D1 -0.00238 0.00009 0.00101 0.00044 0.00145 -0.00093 D2 3.11676 0.00005 0.00086 -0.00006 0.00080 3.11757 D3 0.00844 -0.00009 -0.00105 -0.00071 -0.00176 0.00667 D4 -3.11553 -0.00004 -0.00093 -0.00032 -0.00125 -3.11678 D5 1.32654 0.00001 0.00416 -0.00135 0.00280 1.32935 D6 -0.76510 -0.00000 0.00444 -0.00155 0.00289 -0.76221 D7 -2.86826 -0.00005 0.00440 -0.00160 0.00280 -2.86546 D8 -0.00410 -0.00001 -0.00042 0.00013 -0.00029 -0.00439 D9 -3.13663 -0.00001 0.00164 -0.00032 0.00134 -3.13529 D10 0.00415 -0.00000 0.00041 -0.00013 0.00028 0.00443 D11 -3.12724 0.00002 -0.00050 0.00054 0.00004 -3.12720 D12 3.13571 0.00001 -0.00188 0.00036 -0.00151 3.13420 D13 0.00432 0.00002 -0.00278 0.00103 -0.00175 0.00257 D14 -1.61561 0.00001 0.00355 0.00040 0.00395 -1.61166 D15 2.51489 0.00001 0.00458 -0.00024 0.00434 2.51923 D16 0.48635 0.00001 0.00441 0.00000 0.00441 0.49077 D17 1.53708 0.00001 0.00607 -0.00015 0.00593 1.54300 D18 -0.61561 -0.00000 0.00711 -0.00079 0.00632 -0.60929 D19 -2.64415 0.00000 0.00693 -0.00055 0.00639 -2.63776 D20 0.00286 0.00001 0.00030 -0.00009 0.00021 0.00308 D21 3.13730 0.00000 0.00009 0.00005 0.00015 3.13744 D22 -0.00048 -0.00001 -0.00007 0.00002 -0.00005 -0.00054 D23 -3.13478 -0.00000 0.00015 -0.00013 0.00001 -3.13477 D24 -0.00223 0.00001 -0.00021 0.00007 -0.00014 -0.00237 D25 3.12878 -0.00001 0.00074 -0.00063 0.00011 3.12889 D26 -0.00439 -0.00005 -0.00068 -0.00003 -0.00071 -0.00510 D27 -3.12314 -0.00001 -0.00056 0.00049 -0.00007 -3.12321 D28 0.01124 -0.00002 -0.00016 -0.00054 -0.00070 0.01054 D29 3.13724 0.00000 0.00018 -0.00046 -0.00028 3.13696 D30 0.95746 0.00003 0.00399 -0.00086 0.00312 0.96059 D31 3.06416 -0.00001 0.00382 -0.00087 0.00294 3.06711 D32 -1.09475 0.00001 0.00370 -0.00078 0.00293 -1.09183 D33 3.08931 0.00003 0.00259 0.00001 0.00261 3.09192 D34 -1.08717 -0.00000 0.00242 0.00000 0.00243 -1.08474 D35 1.03710 0.00001 0.00231 0.00010 0.00241 1.03951 D36 -1.11491 0.00001 0.00287 -0.00060 0.00226 -1.11264 D37 0.99179 -0.00002 0.00270 -0.00061 0.00208 0.99388 D38 3.11606 -0.00001 0.00258 -0.00051 0.00207 3.11813 D39 -1.09278 -0.00005 0.00035 -0.00029 0.00006 -1.09272 D40 1.05408 -0.00002 -0.00024 0.00007 -0.00017 1.05391 D41 3.10888 -0.00004 0.00017 -0.00023 -0.00006 3.10882 D42 3.09042 -0.00004 0.00055 -0.00039 0.00016 3.09058 D43 -1.04590 -0.00001 -0.00004 -0.00003 -0.00008 -1.04598 D44 1.00890 -0.00003 0.00037 -0.00033 0.00004 1.00894 D45 0.97052 0.00001 0.00055 -0.00029 0.00026 0.97078 D46 3.11738 0.00003 -0.00004 0.00007 0.00002 3.11741 D47 -1.11100 0.00002 0.00037 -0.00023 0.00014 -1.11086 D48 -0.01565 0.00001 0.00003 0.00025 0.00028 -0.01537 D49 3.13524 0.00001 0.00028 -0.00015 0.00012 3.13536 D50 2.06501 -0.00000 0.00015 0.00018 0.00034 2.06535 D51 -1.06728 0.00000 0.00040 -0.00022 0.00018 -1.06710 D52 -2.11354 0.00001 -0.00004 0.00034 0.00030 -2.11324 D53 1.03735 0.00001 0.00021 -0.00006 0.00015 1.03750 D54 1.03344 -0.00003 -0.00112 0.00123 0.00011 1.03355 D55 3.12545 -0.00002 -0.00124 0.00129 0.00005 3.12550 D56 -1.07394 -0.00005 -0.00084 0.00083 -0.00001 -1.07395 D57 -1.12613 0.00003 -0.00075 0.00128 0.00053 -1.12560 D58 0.96589 0.00004 -0.00088 0.00134 0.00047 0.96636 D59 3.04968 0.00001 -0.00047 0.00088 0.00041 3.05009 D60 3.10655 0.00003 -0.00133 0.00181 0.00049 3.10704 D61 -1.08462 0.00003 -0.00145 0.00188 0.00043 -1.08420 D62 0.99916 -0.00000 -0.00104 0.00141 0.00037 0.99953 D63 2.32376 0.00004 -0.00509 0.00178 -0.00331 2.32045 D64 -0.84269 0.00000 -0.00524 0.00123 -0.00401 -0.84670 D65 -1.78505 0.00003 -0.00529 0.00168 -0.00361 -1.78866 D66 1.33168 -0.00002 -0.00543 0.00113 -0.00431 1.32737 D67 0.27167 0.00001 -0.00491 0.00128 -0.00363 0.26803 D68 -2.89478 -0.00003 -0.00505 0.00072 -0.00433 -2.89912 D69 -0.01278 0.00008 0.00091 0.00086 0.00177 -0.01100 D70 -3.13756 0.00006 0.00055 0.00077 0.00132 -3.13624 D71 3.10925 0.00003 0.00078 0.00042 0.00119 3.11044 D72 -0.01554 0.00001 0.00041 0.00033 0.00074 -0.01480 D73 2.88818 0.00004 0.00573 0.00271 0.00844 2.89662 D74 -0.25655 0.00004 0.00577 0.00253 0.00829 -0.24826 D75 -0.27111 0.00006 0.00611 0.00280 0.00892 -0.26220 D76 2.86734 0.00006 0.00615 0.00262 0.00877 2.87611 D77 3.12958 0.00000 0.00031 -0.00009 0.00022 3.12980 D78 -0.02692 0.00002 0.00035 0.00052 0.00087 -0.02605 D79 -0.00892 0.00000 0.00028 0.00009 0.00036 -0.00856 D80 3.11776 0.00002 0.00032 0.00069 0.00101 3.11877 D81 -3.13158 -0.00000 -0.00027 0.00005 -0.00022 -3.13179 D82 0.00203 -0.00000 -0.00011 -0.00001 -0.00012 0.00191 D83 0.00696 -0.00000 -0.00023 -0.00013 -0.00036 0.00660 D84 3.14056 -0.00000 -0.00008 -0.00019 -0.00026 3.14030 D85 0.00519 0.00000 -0.00015 0.00006 -0.00009 0.00510 D86 3.13861 0.00000 -0.00007 0.00022 0.00015 3.13876 D87 -3.12172 -0.00001 -0.00019 -0.00054 -0.00073 -3.12246 D88 0.01170 -0.00001 -0.00011 -0.00038 -0.00049 0.01121 D89 3.13991 -0.00001 0.00001 -0.00008 -0.00007 3.13983 D90 0.00065 -0.00001 -0.00002 -0.00017 -0.00019 0.00046 D91 0.00647 -0.00001 -0.00007 -0.00024 -0.00031 0.00616 D92 -3.13279 -0.00001 -0.00011 -0.00032 -0.00043 -3.13322 D93 3.14135 0.00001 0.00003 0.00004 0.00007 3.14143 D94 0.00256 0.00001 -0.00011 0.00013 0.00002 0.00258 D95 -0.00258 0.00000 0.00007 0.00013 0.00019 -0.00238 D96 -3.14137 0.00000 -0.00007 0.00021 0.00014 -3.14123 D97 -0.00130 -0.00000 0.00006 0.00002 0.00008 -0.00122 D98 -3.13489 -0.00000 -0.00009 0.00008 -0.00002 -3.13491 D99 3.13749 -0.00000 0.00020 -0.00007 0.00014 3.13762 D100 0.00389 0.00000 0.00005 -0.00001 0.00004 0.00393 D101 -3.13349 0.00000 -0.00009 -0.00011 -0.00020 -3.13369 D102 0.01035 0.00001 -0.00020 0.00016 -0.00004 0.01031 D103 -0.00060 -0.00000 -0.00032 0.00027 -0.00005 -0.00065 D104 -3.13994 0.00001 -0.00043 0.00054 0.00010 -3.13983 D105 -0.00609 0.00000 -0.00011 0.00046 0.00035 -0.00574 D106 3.13485 -0.00000 0.00020 0.00001 0.00021 3.13507 D107 -3.13872 0.00001 0.00013 0.00007 0.00020 -3.13852 D108 0.00222 0.00000 0.00044 -0.00038 0.00006 0.00228 D109 3.14055 0.00000 0.00007 -0.00004 0.00003 3.14057 D110 -0.00108 -0.00000 0.00010 -0.00013 -0.00003 -0.00110 D111 -0.00331 -0.00001 0.00018 -0.00031 -0.00013 -0.00344 D112 3.13825 -0.00001 0.00021 -0.00039 -0.00018 3.13807 D113 -3.14044 0.00000 0.00007 -0.00003 0.00004 -3.14040 D114 0.00128 -0.00000 0.00013 -0.00013 -0.00001 0.00127 D115 0.00118 0.00001 0.00004 0.00006 0.00010 0.00128 D116 -3.14029 0.00000 0.00009 -0.00005 0.00005 -3.14024 D117 0.00039 -0.00001 0.00006 -0.00015 -0.00008 0.00031 D118 -3.14064 -0.00001 0.00012 -0.00020 -0.00007 -3.14071 D119 -3.14133 -0.00000 0.00001 -0.00004 -0.00004 -3.14136 D120 0.00083 -0.00000 0.00006 -0.00009 -0.00003 0.00081 D121 3.13881 -0.00000 -0.00001 -0.00012 -0.00013 3.13868 D122 -0.00215 0.00000 -0.00032 0.00032 0.00001 -0.00214 D123 -0.00334 0.00000 -0.00007 -0.00007 -0.00014 -0.00348 D124 3.13889 0.00000 -0.00037 0.00037 -0.00000 3.13889 Item Value Threshold Converged? Maximum Force 0.000264 0.000450 YES RMS Force 0.000049 0.000300 YES Maximum Displacement 0.029856 0.001800 NO RMS Displacement 0.006251 0.001200 NO Predicted change in Energy=-2.668419D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.934825 8.071477 6.762215 2 9 0 -1.990504 10.799905 2.723667 3 9 0 2.438094 9.278353 -0.046723 4 8 0 1.113785 8.456519 4.499673 5 7 0 1.100694 11.306042 5.055715 6 7 0 2.120141 11.122476 5.937956 7 7 0 2.602317 12.817110 4.523546 8 7 0 -0.481093 7.372186 6.518778 9 7 0 3.721490 4.020583 11.952268 10 6 0 2.992699 12.047370 5.576883 11 6 0 1.409997 12.322865 4.225874 12 6 0 -0.099845 10.482217 5.102069 13 6 0 -0.037510 9.220810 4.182793 14 6 0 -1.339799 8.363472 4.405997 15 6 0 -1.395473 7.130361 3.481023 16 6 0 -1.453077 7.921757 5.846311 17 6 0 -2.151517 7.339978 8.113279 18 6 0 -0.848426 7.038883 7.811164 19 6 0 2.952252 4.532689 11.256423 20 6 0 0.131043 6.401733 8.708304 21 6 0 -0.098625 6.314744 10.091658 22 6 0 0.819408 5.702099 10.929620 23 6 0 2.001561 5.163370 10.396893 24 6 0 2.246277 5.249333 9.018387 25 6 0 1.319025 5.862884 8.188779 26 6 0 0.092384 9.638551 2.713514 27 6 0 1.217020 9.267017 1.969442 28 6 0 1.328515 9.657528 0.646225 29 6 0 0.367045 10.412882 -0.001916 30 6 0 -0.758567 10.791000 0.725319 31 6 0 -0.869629 10.402184 2.049351 32 1 0 3.933327 12.174221 6.091379 33 1 0 0.752424 12.669189 3.444142 34 1 0 0.925904 7.980494 5.331302 35 1 0 -2.196696 9.000445 4.183129 36 1 0 -2.694567 7.163520 9.027748 37 1 0 -0.995455 6.739732 10.524351 38 1 0 0.630285 5.644754 11.994104 39 1 0 3.156686 4.834698 8.603961 40 1 0 1.509815 5.920933 7.125709 41 1 0 1.993672 8.674364 2.430334 42 1 0 0.491449 10.696784 -1.038669 43 1 0 -1.546381 11.381358 0.275249 44 1 0 -0.952408 11.105579 4.836233 45 1 0 -0.215832 10.167568 6.137587 46 1 0 -0.534823 6.480575 3.646242 47 1 0 -2.303299 6.557597 3.679878 48 1 0 -1.408313 7.432820 2.432793 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.964467 0.000000 3 F 8.757080 5.440833 0.000000 4 O 4.653880 4.275776 4.806133 0.000000 5 N 5.446097 3.905141 5.651109 2.903297 0.000000 6 N 5.961600 5.228108 6.270428 3.191980 1.360632 7 N 7.628408 5.329417 5.782485 4.607716 2.195769 8 N 2.563020 5.332021 7.433769 2.792168 4.485290 9 N 9.362314 12.796607 13.163094 9.056425 10.368652 10 C 7.235211 5.876166 6.292852 4.193437 2.097825 11 C 6.586714 4.017392 5.346131 3.887330 1.348418 12 C 4.074906 3.054884 5.865193 2.437053 1.456753 13 C 4.045840 2.904613 4.901095 1.417756 2.530947 14 C 2.860268 3.031478 5.910685 2.457134 3.877739 15 C 3.744533 3.793838 5.635166 3.015414 5.113396 16 C 1.748392 4.280592 7.190926 2.947573 4.312792 17 C 1.724539 6.406632 9.560725 4.996700 5.971200 18 C 2.553352 6.429017 8.806977 4.101944 5.440609 19 C 8.208447 11.684039 12.269752 8.026835 9.367784 20 C 3.996855 7.724037 9.499891 4.785447 6.191436 21 C 4.713314 8.830808 10.862997 6.109619 7.191117 22 C 6.088964 10.060860 11.657180 7.001265 8.123181 23 C 6.784975 10.324026 11.233556 6.812503 8.189761 24 C 6.316536 9.401205 9.921997 5.655737 7.327951 25 C 5.000821 8.074318 8.985613 4.514263 6.284245 26 C 5.292608 2.384800 3.640194 2.372935 3.046821 27 C 6.452737 3.634118 2.357132 2.658878 3.700842 28 C 7.622136 4.078808 1.362027 4.041978 4.713077 29 C 7.882766 3.624449 2.361865 4.964803 5.188024 30 C 6.969650 2.347583 3.619778 4.816767 4.740722 31 C 5.648745 1.367203 4.074010 3.704540 3.706394 32 H 8.028328 6.951403 6.949682 4.929975 3.138495 33 H 6.763458 3.396610 5.150281 4.357902 2.139305 34 H 4.118376 4.822269 5.735357 0.976477 3.341523 35 H 2.838927 2.326069 6.280936 3.369769 4.117033 36 H 2.452498 7.311664 10.637798 6.056307 6.880519 37 H 4.437157 8.850186 11.400941 6.610068 7.426373 38 H 6.780240 10.926350 12.706405 8.019121 8.967314 39 H 7.139697 9.831334 9.751758 5.842621 7.661296 40 H 4.950938 7.445440 7.973566 3.671799 5.783741 41 H 6.589291 4.525222 2.588074 2.259164 3.823057 42 H 8.915458 4.508425 2.604867 6.006606 6.154989 43 H 7.413759 2.555403 4.516895 5.785924 5.464936 44 H 4.104285 2.373608 6.219125 3.376380 2.074508 45 H 3.489510 3.899251 6.788205 2.716309 2.049344 46 H 4.242673 4.650459 5.504888 2.711200 5.286460 47 H 3.491627 4.359972 6.615956 3.994300 6.002318 48 H 4.634870 3.429404 4.934454 3.417738 5.308171 6 7 8 9 10 6 N 0.000000 7 N 2.259388 0.000000 8 N 4.600918 6.567767 0.000000 9 N 9.443153 11.567945 7.643151 0.000000 10 C 1.321802 1.361770 5.900148 10.276477 0.000000 11 C 2.208271 1.324581 5.774327 11.574456 2.099064 12 C 2.457026 3.617747 3.438707 10.162702 3.498426 13 C 3.369331 4.474167 3.011810 10.076566 4.372082 14 C 4.682968 5.948864 2.486738 10.070925 5.806257 15 C 5.859441 7.029104 3.181591 10.373814 6.915610 16 C 4.798009 6.493104 1.303454 8.903821 6.071095 17 C 6.106257 8.092224 2.309499 7.761986 7.419959 18 C 5.384889 7.490258 1.384301 6.866077 6.695611 19 C 8.509042 10.681092 6.503529 1.156797 9.419620 20 C 5.823809 8.048382 2.471946 5.393004 7.061734 21 C 6.729818 8.976621 3.745656 4.828905 7.924802 22 C 7.482586 9.738579 4.892446 3.506478 8.581227 23 C 7.443597 9.666274 5.107076 2.585209 8.461933 24 C 6.633157 8.809178 4.265337 3.506243 7.656004 25 C 5.776790 7.965051 2.882243 4.830089 6.918891 26 C 4.087891 4.436126 4.466018 11.405549 4.734249 27 C 4.472970 4.587554 5.212526 11.552240 4.888459 28 C 5.547537 5.161312 6.556244 12.857997 5.726451 29 C 6.233694 5.590756 7.244627 13.964823 6.378762 30 C 5.963927 5.461428 6.732714 13.854740 6.260043 31 C 4.957701 4.899788 5.413652 12.644009 5.483403 32 H 2.101749 2.154762 6.536767 10.043739 1.079620 33 H 3.237604 2.146881 6.247655 12.490073 3.155008 34 H 3.415595 5.182248 1.939014 8.205692 4.568527 35 H 5.120304 6.141119 3.324121 10.962823 6.177065 36 H 6.957123 8.961467 3.352304 7.719887 8.252603 37 H 7.067560 9.267586 4.087687 5.628703 8.279724 38 H 8.300725 10.542335 5.847938 3.492167 9.367775 39 H 6.907833 8.981983 4.901048 3.491839 7.823857 40 H 5.370224 7.451313 2.537364 5.639016 6.490842 41 H 4.279330 4.681275 4.953332 10.738261 4.719746 42 H 7.176848 6.315836 8.313470 14.958919 7.200407 43 H 6.751049 6.109100 7.495996 14.774446 7.011002 44 H 3.264144 3.957674 4.122052 11.076120 4.123033 45 H 2.531496 4.191320 2.833696 9.332655 3.760680 46 H 5.817906 7.124815 3.008208 9.651830 6.867314 47 H 6.745655 7.997396 3.470352 10.543574 7.860269 48 H 6.192715 7.031854 4.190309 11.339253 7.109732 11 12 13 14 15 11 C 0.000000 12 C 2.536794 0.000000 13 C 3.423430 1.562082 0.000000 14 C 4.823962 2.551682 1.575057 0.000000 15 C 5.948745 3.942256 2.589696 1.542479 0.000000 16 C 5.494793 2.990165 2.541389 1.510777 2.494837 17 C 7.254340 4.811486 4.843064 3.930695 4.698227 18 C 6.773127 4.444785 4.310855 3.686618 4.365519 19 C 10.606319 9.087807 8.997411 8.945666 9.279411 20 C 7.535761 5.450558 5.334403 4.951933 5.494144 21 C 8.531171 6.501064 6.585108 6.169647 6.785834 22 C 9.440527 7.593082 7.657370 7.369040 7.901091 23 C 9.470470 7.793664 7.696472 7.569424 7.952242 24 C 8.585010 6.944415 6.661177 6.620570 6.889340 25 C 7.579198 5.734039 5.400350 5.256589 5.580140 26 C 3.350951 2.540456 1.533023 2.557630 3.015594 27 C 3.803542 3.608905 2.544583 3.645616 3.698013 28 C 4.463692 4.751302 3.816288 4.788566 4.673624 29 C 4.754996 5.125764 4.369953 5.151999 5.100224 30 C 4.393537 4.436801 3.865171 4.447259 4.625995 31 C 3.690930 3.149296 2.576750 3.151378 3.609851 32 H 3.141561 4.484204 5.304044 6.720728 7.787849 33 H 1.078632 2.873662 3.613989 4.882802 5.940828 34 H 4.506940 2.713545 1.945668 2.477150 3.087888 35 H 4.903930 2.727065 2.170402 1.090724 2.152238 36 H 8.156241 5.758236 5.896268 4.963453 5.696921 37 H 8.753764 6.649018 6.876683 6.339508 7.065485 38 H 10.273778 8.451880 8.616885 8.297712 8.875994 39 H 8.848232 7.400183 6.999114 7.091793 7.227497 40 H 7.028779 5.243227 4.684459 4.634990 4.815304 41 H 4.108065 3.845688 2.737776 3.887406 3.869651 42 H 5.585990 6.172871 5.451785 6.200177 6.058668 43 H 5.023350 5.118508 4.713127 5.119901 5.326419 44 H 2.726771 1.089088 2.194624 2.802556 4.223181 45 H 3.308061 1.088464 2.179305 2.741618 4.203988 46 H 6.184711 4.280394 2.836212 2.184151 1.090980 47 H 6.879316 4.720220 3.532623 2.171812 1.091673 48 H 5.922039 4.258632 2.852807 2.182737 1.091070 16 17 18 19 20 16 C 0.000000 17 C 2.442423 0.000000 18 C 2.237347 1.371122 0.000000 19 C 7.756419 6.618813 5.709288 0.000000 20 C 3.607065 2.538590 1.473153 4.236208 0.000000 21 C 4.737089 3.029761 2.507435 3.720248 1.404985 22 C 5.994256 4.409175 3.780665 2.454250 2.428493 23 C 6.344370 5.215417 4.280885 1.428413 2.807796 24 C 5.557800 4.952838 3.773203 2.453729 2.428660 25 C 4.172609 3.772555 2.494677 3.721195 1.404125 26 C 3.892331 6.282992 5.799089 10.355190 6.812928 27 C 4.895841 7.266860 6.584556 10.567541 7.402801 28 C 6.147442 8.557952 7.933015 11.894402 8.776745 29 C 6.612133 9.035612 8.596829 12.961874 9.592338 30 C 5.910960 8.272352 8.018457 12.800031 9.153421 31 C 4.572727 6.913144 6.671637 11.568402 7.832408 32 H 6.867085 8.030150 7.224578 9.275408 7.391026 33 H 5.759579 7.657297 7.303010 11.492328 8.208441 34 H 2.434797 4.197639 3.191331 7.148461 3.811617 35 H 2.117242 4.266764 4.339148 9.823646 5.713920 36 H 3.498251 1.078098 2.214463 6.616255 2.943881 37 H 4.846717 2.740446 2.733585 4.581633 2.163624 38 H 6.878990 5.066854 4.650502 2.678132 3.408628 39 H 6.195522 5.890179 4.639815 2.677416 3.408959 40 H 3.797221 4.048991 2.698326 4.590277 2.153320 41 H 4.910743 7.159542 6.301243 9.796540 6.931605 42 H 7.673650 10.100077 9.669284 13.972148 10.657431 43 H 6.558527 8.839324 8.725495 13.701393 9.936138 44 H 3.377520 5.133872 5.039746 9.983391 6.188131 45 H 2.580559 3.955439 3.604124 8.245672 4.572791 46 H 2.785767 4.827700 4.213862 8.594696 5.106277 47 H 2.697636 4.504465 4.406339 9.440609 5.588862 48 H 3.448647 5.729650 5.421766 10.260689 6.543302 21 22 23 24 25 21 C 0.000000 22 C 1.385748 0.000000 23 C 2.414460 1.404106 0.000000 24 C 2.790264 2.427708 1.402695 0.000000 25 C 2.415546 2.790642 2.414735 1.387260 0.000000 26 C 8.094516 9.139399 9.094313 7.978465 6.763049 27 C 8.741696 9.651504 9.406241 8.178556 7.090746 28 C 10.120629 11.029634 10.757601 9.506186 8.443313 29 C 10.903753 11.911952 11.762834 10.562179 9.417867 30 C 10.401957 11.511502 11.525098 10.417012 9.181827 31 C 9.054299 10.188367 10.265007 9.210223 7.942797 32 H 8.160413 8.659874 8.451107 7.705036 7.146092 33 H 9.235406 10.226300 10.307202 9.399897 8.316153 34 H 5.146394 6.045129 5.895205 4.774643 3.578266 35 H 6.820969 8.092659 8.423740 7.562445 6.184644 36 H 2.931082 4.254514 5.284769 5.298692 4.301679 37 H 1.082655 2.129473 3.388698 3.872731 3.403025 38 H 2.144644 1.082673 2.159447 3.409205 3.873299 39 H 3.873090 3.409390 2.157995 1.082828 2.146285 40 H 3.396913 3.872246 3.393577 2.139078 1.081613 41 H 8.285011 9.080260 8.705930 7.429474 6.443544 42 H 11.976420 12.972832 12.793404 11.571453 10.449749 43 H 11.141296 12.303112 12.397539 11.332628 10.064197 44 H 7.162440 8.334644 8.657755 7.875126 6.624562 45 H 5.522017 6.631419 6.935454 6.208867 5.009340 46 H 6.462287 7.448997 7.330727 6.173363 4.944990 47 H 6.784577 7.939896 8.099012 7.135116 5.825293 48 H 7.850070 8.952889 8.955699 7.841792 6.560065 26 27 28 29 30 26 C 0.000000 27 C 1.398745 0.000000 28 C 2.408747 1.384136 0.000000 29 C 2.837003 2.433458 1.383860 0.000000 30 C 2.450546 2.788066 2.376326 1.392425 0.000000 31 C 1.396323 2.376783 2.712031 2.395240 1.384403 32 H 5.708979 5.728920 6.539762 7.276601 7.260976 33 H 3.186571 3.737026 4.150942 4.136998 3.633550 34 H 3.208851 3.611371 4.992443 5.888298 5.652563 35 H 2.794071 4.077368 5.036721 5.107088 4.150993 36 H 7.332286 8.339358 9.625756 10.073066 9.264827 37 H 8.402126 9.190685 10.558965 11.231684 10.606126 38 H 10.117762 10.675153 12.056709 12.911577 12.465884 39 H 8.195384 8.211249 9.483009 10.628234 10.624488 40 H 5.941149 6.153787 7.481893 8.502151 8.356321 41 H 2.150522 1.080207 2.142916 3.403557 3.868080 42 H 3.918927 3.408727 2.149325 1.082097 2.164040 43 H 3.415855 3.870028 3.372572 2.162398 1.082468 44 H 2.783827 4.037972 4.985541 5.062457 4.127487 45 H 3.478380 4.498610 5.727146 6.171987 5.475023 46 H 3.352042 3.693897 4.750280 5.439253 5.211681 47 H 4.020626 4.760168 5.657092 5.962346 5.388628 48 H 2.682563 3.235946 3.953653 4.237980 3.822958 31 32 33 34 35 31 C 0.000000 32 H 6.522768 0.000000 33 H 3.117019 4.167854 0.000000 34 H 4.456426 5.216288 5.057206 0.000000 35 H 2.877323 7.161806 4.764776 3.479833 0.000000 36 H 7.906792 8.812398 8.565675 5.238221 5.205046 37 H 9.233364 8.571919 9.399090 5.674404 6.838487 38 H 11.125691 9.401393 11.066140 7.066541 8.959008 39 H 9.495843 7.796463 9.684186 5.057936 8.096661 40 H 7.177240 6.785783 7.724411 2.793320 5.646273 41 H 3.365859 5.423515 4.304315 3.168154 4.553878 42 H 3.387505 8.054001 4.904496 6.938553 6.113171 43 H 2.136402 8.030144 4.121274 6.575846 4.622032 44 H 2.875470 5.156336 2.699860 3.679579 2.531084 45 H 4.146827 4.609155 3.801351 2.595564 3.017600 46 H 4.247491 7.639415 6.324302 2.687546 3.065913 47 H 4.415300 8.732543 6.837000 3.896099 2.496424 48 H 3.042093 8.024915 5.754230 3.761632 2.478441 36 37 38 39 40 36 H 0.000000 37 H 2.303562 0.000000 38 H 4.707500 2.449935 0.000000 39 H 6.311907 4.955535 4.304876 0.000000 40 H 4.778975 4.300881 4.954908 2.465222 0.000000 41 H 8.233353 8.842556 10.124379 7.362697 5.464618 42 H 11.134065 12.311481 13.978392 11.595165 9.513301 43 H 9.783390 11.264648 13.227928 11.590731 9.278221 44 H 6.011967 7.170576 9.141151 8.390731 6.179384 45 H 4.849893 5.621527 7.447855 6.774687 4.689152 46 H 5.838794 6.898386 8.470116 6.396493 4.074363 47 H 5.396290 6.970684 8.863721 7.551584 5.178700 48 H 6.724612 8.131675 9.938397 8.103874 5.729288 41 42 43 44 45 41 H 0.000000 42 H 4.287288 0.000000 43 H 4.950170 2.519479 0.000000 44 H 4.514260 6.063523 4.607758 0.000000 45 H 4.566760 7.230420 6.132753 1.765200 0.000000 46 H 3.561520 6.385769 6.033616 4.793862 4.461219 47 H 4.950356 6.870820 5.952570 4.883257 4.840428 48 H 3.621455 5.129678 4.501667 4.412882 4.756717 46 47 48 46 H 0.000000 47 H 1.770473 0.000000 48 H 1.772630 1.766985 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): 0.2254975 0.0705199 0.0649058 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 3100.6426001196 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ 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-111028.chk" B after Tr= -0.008880 0.000484 0.000403 Rot= 1.000000 0.000012 -0.000084 0.000226 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= 40936908. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2753. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3642 149. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2753. Iteration 1 A^-1*A deviation from orthogonality is 1.72D-15 for 3290 1757. Error on total polarization charges = 0.02258 SCF Done: E(RB3LYP) = -1795.82748331 A.U. after 11 cycles NFock= 11 Conv=0.43D-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 -0.000143523 -0.000022311 0.000053769 2 9 0.000003137 -0.000006431 -0.000017292 3 9 -0.000014606 -0.000000133 0.000030579 4 8 0.000048815 -0.000074165 0.000027799 5 7 0.000104893 0.000165572 0.000000480 6 7 0.000009512 -0.000045791 0.000068124 7 7 0.000026148 0.000133001 -0.000122964 8 7 -0.000091344 0.000011120 -0.000027566 9 7 0.000172600 -0.000066154 0.000149712 10 6 -0.000139178 -0.000152251 0.000054593 11 6 0.000104504 0.000008640 -0.000065127 12 6 -0.000096729 -0.000044132 0.000016113 13 6 0.000110580 0.000060169 -0.000078200 14 6 -0.000302167 -0.000046278 -0.000037671 15 6 0.000069131 0.000005104 -0.000021070 16 6 0.000315063 -0.000003692 -0.000014329 17 6 0.000021330 0.000060392 -0.000074122 18 6 -0.000009221 -0.000025917 0.000040243 19 6 -0.000249153 0.000074709 -0.000224327 20 6 -0.000053252 0.000023523 -0.000025056 21 6 -0.000043976 0.000000801 0.000044953 22 6 0.000005233 -0.000005280 0.000121710 23 6 0.000035577 0.000003044 0.000029610 24 6 0.000124808 -0.000055694 -0.000030467 25 6 0.000052823 0.000012166 -0.000011967 26 6 -0.000102414 0.000064871 0.000029237 27 6 -0.000067922 0.000068880 -0.000008142 28 6 0.000159735 -0.000062368 -0.000027586 29 6 -0.000152347 0.000036420 0.000068096 30 6 0.000034029 0.000006573 -0.000081868 31 6 0.000077037 -0.000058606 0.000105600 32 1 -0.000013461 -0.000001533 -0.000017790 33 1 -0.000037815 -0.000023942 0.000057034 34 1 0.000031098 0.000016566 0.000033237 35 1 0.000012238 -0.000046216 0.000038921 36 1 0.000014187 0.000027054 0.000002242 37 1 0.000009932 -0.000042046 -0.000007059 38 1 -0.000014911 0.000011103 -0.000025240 39 1 -0.000022580 0.000010457 -0.000014150 40 1 -0.000001066 -0.000005888 0.000015194 41 1 0.000020928 -0.000027503 -0.000027018 42 1 -0.000005927 0.000011151 -0.000021293 43 1 0.000024578 -0.000000517 -0.000006354 44 1 0.000026161 -0.000032904 0.000038493 45 1 0.000003004 0.000017617 -0.000050491 46 1 -0.000029655 -0.000021355 -0.000011272 47 1 -0.000005070 0.000025945 0.000000321 48 1 -0.000020763 0.000016230 0.000022358 ------------------------------------------------------------------- Cartesian Forces: Max 0.000315063 RMS 0.000074182 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000233843 RMS 0.000039303 Search for a local minimum. Step number 10 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 DE= -2.38D-06 DEPred=-2.67D-06 R= 8.93D-01 TightC=F SS= 1.41D+00 RLast= 2.61D-02 DXNew= 7.1352D-01 7.8378D-02 Trust test= 8.93D-01 RLast= 2.61D-02 DXMaxT set to 4.24D-01 ITU= 1 1 0 1 0 1 0 -1 1 0 Eigenvalues --- 0.00087 0.00231 0.00287 0.00649 0.00811 Eigenvalues --- 0.00940 0.01074 0.01251 0.01546 0.01586 Eigenvalues --- 0.01760 0.01775 0.01921 0.02040 0.02056 Eigenvalues --- 0.02065 0.02118 0.02121 0.02147 0.02156 Eigenvalues --- 0.02158 0.02161 0.02188 0.02193 0.02199 Eigenvalues --- 0.02228 0.02231 0.02243 0.02262 0.02280 Eigenvalues --- 0.02286 0.02345 0.02453 0.02487 0.02518 Eigenvalues --- 0.02707 0.04261 0.04355 0.04872 0.05119 Eigenvalues --- 0.05374 0.05461 0.05596 0.05692 0.05977 Eigenvalues --- 0.06858 0.07974 0.08608 0.09701 0.12854 Eigenvalues --- 0.15673 0.15945 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16004 Eigenvalues --- 0.16022 0.16074 0.16160 0.16364 0.17718 Eigenvalues --- 0.18143 0.19343 0.20901 0.22037 0.22157 Eigenvalues --- 0.22502 0.22885 0.23241 0.23610 0.23932 Eigenvalues --- 0.24190 0.24302 0.24641 0.24983 0.25000 Eigenvalues --- 0.25022 0.25025 0.25368 0.25610 0.25721 Eigenvalues --- 0.26777 0.27020 0.28322 0.28861 0.29536 Eigenvalues --- 0.30010 0.32204 0.34176 0.34579 0.34740 Eigenvalues --- 0.34790 0.34829 0.34996 0.35131 0.35466 Eigenvalues --- 0.35611 0.35646 0.35674 0.35706 0.35762 Eigenvalues --- 0.35798 0.35947 0.36129 0.36237 0.36712 Eigenvalues --- 0.37541 0.38502 0.41116 0.41499 0.42156 Eigenvalues --- 0.42255 0.42802 0.43662 0.45193 0.45692 Eigenvalues --- 0.46338 0.46424 0.46512 0.46793 0.47148 Eigenvalues --- 0.48000 0.48176 0.48491 0.49205 0.50598 Eigenvalues --- 0.51405 0.51896 0.53364 0.54205 0.59108 Eigenvalues --- 0.64313 0.64588 1.31320 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-4.54324584D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.59259 -0.20419 -0.15049 -0.02080 -0.11372 RFO-DIIS coefs: -0.16208 0.02690 0.01260 0.03691 -0.01772 Iteration 1 RMS(Cart)= 0.00987868 RMS(Int)= 0.00002201 Iteration 2 RMS(Cart)= 0.00004286 RMS(Int)= 0.00000077 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000077 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30398 0.00011 -0.00055 0.00033 -0.00022 3.30376 R2 3.25891 -0.00004 -0.00011 -0.00005 -0.00016 3.25875 R3 2.58364 -0.00001 0.00007 0.00000 0.00007 2.58371 R4 2.57386 -0.00003 0.00006 -0.00013 -0.00007 2.57379 R5 2.67917 0.00011 -0.00014 0.00017 0.00003 2.67920 R6 1.84527 0.00001 -0.00016 0.00005 -0.00011 1.84516 R7 2.57122 -0.00005 0.00009 -0.00020 -0.00010 2.57112 R8 2.54814 0.00002 -0.00003 0.00015 0.00011 2.54826 R9 2.75286 0.00009 -0.00011 0.00012 0.00002 2.75288 R10 2.49784 -0.00007 0.00011 -0.00011 0.00001 2.49785 R11 2.57337 0.00013 -0.00011 0.00021 0.00010 2.57347 R12 2.50309 -0.00003 0.00012 -0.00020 -0.00008 2.50301 R13 2.46317 -0.00005 0.00020 -0.00006 0.00013 2.46330 R14 2.61595 0.00004 -0.00004 0.00005 0.00002 2.61597 R15 2.18603 0.00023 -0.00004 0.00013 0.00009 2.18612 R16 2.04019 -0.00002 0.00006 -0.00008 -0.00002 2.04016 R17 2.03832 -0.00003 0.00004 -0.00006 -0.00002 2.03830 R18 2.95191 0.00001 -0.00003 0.00003 -0.00000 2.95191 R19 2.05808 -0.00005 -0.00005 -0.00007 -0.00012 2.05796 R20 2.05690 -0.00005 0.00007 -0.00011 -0.00004 2.05686 R21 2.97643 0.00016 -0.00025 0.00068 0.00043 2.97686 R22 2.89699 -0.00003 0.00035 -0.00020 0.00015 2.89714 R23 2.91486 -0.00001 -0.00004 -0.00001 -0.00005 2.91481 R24 2.85496 -0.00001 -0.00011 0.00005 -0.00006 2.85489 R25 2.06117 -0.00005 -0.00005 -0.00008 -0.00014 2.06103 R26 2.06165 -0.00001 0.00000 -0.00003 -0.00003 2.06162 R27 2.06296 -0.00001 -0.00005 -0.00000 -0.00005 2.06291 R28 2.06182 -0.00002 0.00005 -0.00005 -0.00000 2.06182 R29 2.59105 -0.00001 0.00016 -0.00004 0.00012 2.59116 R30 2.03731 -0.00001 -0.00000 -0.00003 -0.00004 2.03727 R31 2.78386 0.00004 0.00002 0.00011 0.00013 2.78398 R32 2.69931 -0.00010 -0.00005 -0.00015 -0.00020 2.69911 R33 2.65504 0.00007 0.00014 0.00008 0.00022 2.65525 R34 2.65341 0.00008 0.00012 0.00009 0.00020 2.65362 R35 2.61868 0.00003 -0.00020 0.00008 -0.00013 2.61856 R36 2.04592 -0.00003 -0.00006 -0.00005 -0.00010 2.04582 R37 2.65338 0.00005 0.00016 0.00004 0.00019 2.65357 R38 2.04596 -0.00002 0.00004 -0.00005 -0.00001 2.04594 R39 2.65071 0.00004 -0.00001 0.00004 0.00002 2.65073 R40 2.62154 0.00002 -0.00007 0.00007 -0.00001 2.62154 R41 2.04625 -0.00002 0.00006 -0.00005 0.00001 2.04626 R42 2.04395 -0.00002 -0.00004 -0.00003 -0.00008 2.04388 R43 2.64325 0.00002 -0.00003 0.00001 -0.00001 2.64323 R44 2.63867 -0.00009 0.00012 -0.00018 -0.00007 2.63860 R45 2.61564 -0.00001 0.00008 -0.00003 0.00006 2.61569 R46 2.04130 0.00002 -0.00005 0.00006 0.00001 2.04131 R47 2.61512 0.00008 -0.00007 0.00014 0.00007 2.61518 R48 2.63130 -0.00008 0.00003 -0.00012 -0.00009 2.63121 R49 2.04487 0.00002 -0.00001 0.00005 0.00004 2.04490 R50 2.61614 0.00005 -0.00010 0.00009 -0.00001 2.61613 R51 2.04557 -0.00002 0.00001 -0.00003 -0.00003 2.04554 A1 1.55994 -0.00004 0.00014 -0.00013 0.00001 1.55995 A2 1.87225 0.00004 -0.00012 0.00048 0.00036 1.87261 A3 1.90595 0.00007 -0.00031 0.00039 0.00008 1.90603 A4 2.11828 -0.00010 0.00116 -0.00059 0.00056 2.11884 A5 2.25890 0.00003 -0.00087 0.00021 -0.00067 2.25823 A6 1.79576 -0.00009 0.00063 -0.00072 -0.00009 1.79568 A7 1.79360 -0.00011 0.00057 -0.00063 -0.00006 1.79354 A8 1.96633 0.00001 -0.00021 0.00013 -0.00008 1.96625 A9 2.00157 0.00011 -0.00076 0.00084 0.00008 2.00165 A10 2.12607 -0.00005 0.00029 -0.00039 -0.00010 2.12597 A11 2.15552 -0.00006 0.00047 -0.00045 0.00002 2.15554 A12 1.92789 0.00001 -0.00014 0.00012 -0.00002 1.92786 A13 2.15113 -0.00006 0.00002 -0.00027 -0.00025 2.15088 A14 2.20412 0.00005 0.00013 0.00014 0.00027 2.20439 A15 1.98784 -0.00004 0.00021 -0.00003 0.00018 1.98802 A16 1.88987 0.00002 -0.00075 0.00026 -0.00049 1.88938 A17 1.85623 0.00001 0.00108 -0.00026 0.00083 1.85705 A18 1.92814 0.00002 -0.00047 0.00018 -0.00029 1.92785 A19 1.90783 0.00001 0.00013 -0.00013 0.00001 1.90783 A20 1.89047 -0.00002 -0.00017 -0.00004 -0.00021 1.89026 A21 1.91367 -0.00000 0.00012 0.00001 0.00013 1.91380 A22 1.92444 -0.00000 -0.00059 0.00053 -0.00006 1.92437 A23 1.86743 0.00002 0.00043 -0.00017 0.00025 1.86769 A24 1.89986 0.00002 0.00005 0.00001 0.00006 1.89992 A25 1.92555 -0.00004 0.00001 -0.00034 -0.00033 1.92522 A26 1.93286 0.00001 -0.00002 -0.00003 -0.00005 1.93281 A27 1.96061 -0.00001 -0.00027 0.00009 -0.00018 1.96042 A28 1.93504 -0.00004 -0.00047 0.00020 -0.00027 1.93477 A29 1.87836 0.00004 0.00037 0.00009 0.00046 1.87882 A30 1.91267 0.00005 -0.00001 0.00025 0.00024 1.91291 A31 1.89228 -0.00002 0.00003 -0.00021 -0.00019 1.89209 A32 1.88246 -0.00001 0.00041 -0.00047 -0.00005 1.88240 A33 1.93569 0.00006 -0.00010 0.00038 0.00027 1.93597 A34 1.91795 -0.00003 -0.00007 -0.00018 -0.00025 1.91769 A35 1.93364 -0.00003 0.00012 -0.00020 -0.00008 1.93355 A36 1.89225 -0.00001 -0.00002 0.00000 -0.00002 1.89223 A37 1.89641 0.00000 -0.00004 0.00013 0.00009 1.89650 A38 1.88669 0.00001 0.00011 -0.00013 -0.00002 1.88667 A39 1.97993 0.00000 0.00014 -0.00006 0.00008 1.98001 A40 2.13878 -0.00014 0.00091 -0.00064 0.00027 2.13905 A41 2.16423 0.00014 -0.00105 0.00067 -0.00037 2.16386 A42 1.93072 0.00006 -0.00016 0.00023 0.00007 1.93079 A43 2.10037 -0.00003 -0.00026 -0.00006 -0.00032 2.10004 A44 2.25193 -0.00003 0.00042 -0.00016 0.00026 2.25219 A45 1.98781 -0.00003 0.00011 -0.00018 -0.00007 1.98773 A46 2.09009 0.00003 -0.00015 0.00014 -0.00000 2.09008 A47 2.20518 -0.00000 0.00004 0.00004 0.00008 2.20526 A48 2.11497 0.00001 0.00005 0.00006 0.00011 2.11508 A49 2.09808 0.00000 0.00002 0.00002 0.00004 2.09812 A50 2.07014 -0.00001 -0.00007 -0.00008 -0.00015 2.06999 A51 2.11118 0.00000 0.00005 0.00004 0.00009 2.11128 A52 2.09973 0.00001 0.00029 -0.00002 0.00027 2.09999 A53 2.07219 -0.00001 -0.00033 -0.00002 -0.00035 2.07184 A54 2.09204 -0.00003 -0.00001 -0.00006 -0.00007 2.09197 A55 2.09698 -0.00001 -0.00009 -0.00003 -0.00011 2.09687 A56 2.09414 0.00004 0.00010 0.00008 0.00018 2.09432 A57 2.09607 -0.00002 -0.00004 -0.00005 -0.00009 2.09598 A58 2.09706 -0.00003 0.00003 -0.00006 -0.00003 2.09703 A59 2.09005 0.00006 0.00001 0.00010 0.00012 2.09017 A60 2.09232 -0.00005 -0.00001 -0.00011 -0.00012 2.09220 A61 2.09363 0.00004 0.00008 0.00011 0.00019 2.09382 A62 2.09723 0.00000 -0.00007 -0.00001 -0.00007 2.09716 A63 2.11061 0.00002 0.00003 0.00010 0.00013 2.11074 A64 2.08553 -0.00001 0.00012 -0.00007 0.00004 2.08557 A65 2.08702 -0.00002 -0.00015 -0.00002 -0.00017 2.08685 A66 2.10085 -0.00000 0.00021 -0.00011 0.00010 2.10095 A67 2.14900 0.00002 -0.00013 0.00011 -0.00002 2.14898 A68 2.03329 -0.00002 -0.00007 -0.00000 -0.00008 2.03322 A69 2.09251 0.00005 -0.00007 0.00016 0.00009 2.09261 A70 2.09076 0.00001 -0.00007 0.00007 -0.00000 2.09076 A71 2.09991 -0.00006 0.00014 -0.00023 -0.00009 2.09982 A72 2.06400 0.00001 -0.00001 0.00004 0.00003 2.06402 A73 2.07108 0.00006 -0.00008 0.00019 0.00011 2.07118 A74 2.14811 -0.00006 0.00010 -0.00023 -0.00013 2.14798 A75 2.05472 0.00002 -0.00002 0.00009 0.00008 2.05479 A76 2.10838 -0.00000 -0.00003 -0.00003 -0.00006 2.10832 A77 2.12009 -0.00002 0.00004 -0.00006 -0.00002 2.12007 A78 2.08069 0.00001 -0.00007 0.00003 -0.00004 2.08065 A79 2.11681 -0.00002 0.00004 -0.00008 -0.00004 2.11677 A80 2.08568 0.00002 0.00003 0.00006 0.00008 2.08576 A81 2.08211 0.00001 -0.00011 0.00008 -0.00003 2.08208 A82 2.04403 -0.00002 -0.00002 -0.00004 -0.00005 2.04398 A83 2.15704 0.00001 0.00013 -0.00004 0.00008 2.15712 A84 3.14164 -0.00001 0.00072 -0.00044 0.00029 3.14192 A85 3.14324 -0.00008 0.00178 -0.00389 -0.00212 3.14112 D1 -0.00093 0.00001 0.00087 0.00017 0.00104 0.00011 D2 3.11757 -0.00000 0.00101 -0.00076 0.00025 3.11782 D3 0.00667 -0.00001 -0.00118 -0.00022 -0.00139 0.00528 D4 -3.11678 -0.00002 -0.00118 -0.00040 -0.00157 -3.11835 D5 1.32935 -0.00001 0.00410 -0.00153 0.00258 1.33192 D6 -0.76221 -0.00002 0.00434 -0.00187 0.00247 -0.75975 D7 -2.86546 -0.00004 0.00444 -0.00203 0.00240 -2.86305 D8 -0.00439 -0.00000 -0.00047 0.00009 -0.00038 -0.00477 D9 -3.13529 -0.00002 0.00215 -0.00080 0.00136 -3.13394 D10 0.00443 -0.00000 0.00053 -0.00020 0.00033 0.00476 D11 -3.12720 0.00002 -0.00030 0.00043 0.00013 -3.12708 D12 3.13420 0.00001 -0.00235 0.00077 -0.00157 3.13263 D13 0.00257 0.00003 -0.00319 0.00140 -0.00178 0.00079 D14 -1.61166 0.00001 0.00517 0.00011 0.00528 -1.60638 D15 2.51923 0.00000 0.00619 -0.00029 0.00590 2.52513 D16 0.49077 0.00000 0.00620 -0.00024 0.00596 0.49673 D17 1.54300 -0.00001 0.00836 -0.00097 0.00739 1.55039 D18 -0.60929 -0.00002 0.00938 -0.00137 0.00801 -0.60128 D19 -2.63776 -0.00001 0.00939 -0.00132 0.00807 -2.62968 D20 0.00308 0.00000 0.00027 0.00005 0.00032 0.00339 D21 3.13744 0.00000 0.00008 0.00013 0.00021 3.13766 D22 -0.00054 -0.00000 0.00004 -0.00017 -0.00013 -0.00066 D23 -3.13477 -0.00000 0.00023 -0.00025 -0.00002 -3.13479 D24 -0.00237 0.00000 -0.00034 0.00021 -0.00013 -0.00250 D25 3.12889 -0.00002 0.00052 -0.00044 0.00008 3.12897 D26 -0.00510 -0.00001 -0.00032 -0.00007 -0.00039 -0.00549 D27 -3.12321 0.00001 -0.00049 0.00089 0.00040 -3.12281 D28 0.01054 -0.00001 -0.00063 -0.00010 -0.00073 0.00981 D29 3.13696 -0.00000 -0.00040 -0.00012 -0.00053 3.13643 D30 0.96059 -0.00000 0.00608 -0.00134 0.00475 0.96533 D31 3.06711 0.00000 0.00546 -0.00068 0.00478 3.07189 D32 -1.09183 -0.00000 0.00548 -0.00093 0.00456 -1.08727 D33 3.09192 0.00000 0.00490 -0.00088 0.00402 3.09594 D34 -1.08474 0.00001 0.00428 -0.00023 0.00405 -1.08069 D35 1.03951 0.00001 0.00430 -0.00047 0.00382 1.04333 D36 -1.11264 0.00000 0.00448 -0.00090 0.00358 -1.10907 D37 0.99388 0.00001 0.00386 -0.00025 0.00361 0.99749 D38 3.11813 0.00000 0.00388 -0.00050 0.00338 3.12151 D39 -1.09272 -0.00003 -0.00017 -0.00012 -0.00029 -1.09301 D40 1.05391 -0.00000 -0.00073 0.00042 -0.00031 1.05360 D41 3.10882 -0.00002 -0.00027 0.00003 -0.00025 3.10858 D42 3.09058 -0.00004 0.00002 -0.00046 -0.00044 3.09014 D43 -1.04598 -0.00001 -0.00054 0.00008 -0.00046 -1.04644 D44 1.00894 -0.00002 -0.00009 -0.00031 -0.00040 1.00854 D45 0.97078 -0.00000 -0.00002 -0.00002 -0.00005 0.97074 D46 3.11741 0.00003 -0.00058 0.00052 -0.00006 3.11734 D47 -1.11086 0.00001 -0.00013 0.00013 -0.00000 -1.11087 D48 -0.01537 0.00001 -0.00080 0.00005 -0.00076 -0.01612 D49 3.13536 0.00001 -0.00148 0.00056 -0.00092 3.13444 D50 2.06535 -0.00001 -0.00040 -0.00023 -0.00063 2.06472 D51 -1.06710 -0.00000 -0.00107 0.00028 -0.00079 -1.06790 D52 -2.11324 -0.00001 -0.00034 -0.00047 -0.00081 -2.11404 D53 1.03750 -0.00000 -0.00102 0.00005 -0.00097 1.03652 D54 1.03355 -0.00001 -0.00027 0.00090 0.00063 1.03418 D55 3.12550 0.00000 -0.00041 0.00103 0.00061 3.12611 D56 -1.07395 -0.00003 -0.00024 0.00062 0.00038 -1.07357 D57 -1.12560 0.00001 0.00053 0.00039 0.00093 -1.12467 D58 0.96636 0.00002 0.00040 0.00052 0.00091 0.96727 D59 3.05009 -0.00001 0.00057 0.00011 0.00068 3.05077 D60 3.10704 0.00002 0.00003 0.00093 0.00096 3.10800 D61 -1.08420 0.00002 -0.00011 0.00106 0.00095 -1.08325 D62 0.99953 -0.00001 0.00006 0.00065 0.00072 1.00025 D63 2.32045 0.00002 -0.00622 0.00193 -0.00429 2.31615 D64 -0.84670 0.00001 -0.00605 0.00090 -0.00516 -0.85186 D65 -1.78866 0.00002 -0.00691 0.00237 -0.00454 -1.79320 D66 1.32737 0.00000 -0.00674 0.00133 -0.00541 1.32197 D67 0.26803 0.00001 -0.00665 0.00198 -0.00467 0.26337 D68 -2.89912 -0.00000 -0.00648 0.00095 -0.00553 -2.90465 D69 -0.01100 0.00001 0.00127 0.00023 0.00150 -0.00951 D70 -3.13624 0.00001 0.00103 0.00025 0.00128 -3.13497 D71 3.11044 0.00002 0.00126 0.00043 0.00169 3.11213 D72 -0.01480 0.00001 0.00102 0.00045 0.00147 -0.01333 D73 2.89662 0.00005 0.01120 0.00299 0.01419 2.91080 D74 -0.24826 0.00005 0.01103 0.00291 0.01394 -0.23432 D75 -0.26220 0.00005 0.01145 0.00297 0.01442 -0.24778 D76 2.87611 0.00005 0.01128 0.00289 0.01417 2.89028 D77 3.12980 0.00000 0.00029 0.00010 0.00038 3.13019 D78 -0.02605 0.00002 0.00101 0.00045 0.00147 -0.02458 D79 -0.00856 0.00000 0.00046 0.00017 0.00063 -0.00793 D80 3.11877 0.00002 0.00118 0.00053 0.00171 3.12048 D81 -3.13179 -0.00000 -0.00030 -0.00002 -0.00033 -3.13212 D82 0.00191 -0.00000 -0.00013 -0.00002 -0.00015 0.00176 D83 0.00660 -0.00000 -0.00047 -0.00010 -0.00057 0.00603 D84 3.14030 -0.00000 -0.00030 -0.00009 -0.00039 3.13991 D85 0.00510 -0.00000 -0.00013 -0.00017 -0.00030 0.00479 D86 3.13876 0.00000 0.00020 0.00004 0.00023 3.13899 D87 -3.12246 -0.00002 -0.00085 -0.00052 -0.00137 -3.12383 D88 0.01121 -0.00001 -0.00052 -0.00031 -0.00084 0.01037 D89 3.13983 0.00000 0.00004 0.00011 0.00015 3.13998 D90 0.00046 0.00000 -0.00020 0.00010 -0.00010 0.00036 D91 0.00616 -0.00000 -0.00028 -0.00010 -0.00038 0.00577 D92 -3.13322 -0.00000 -0.00052 -0.00011 -0.00063 -3.13385 D93 3.14143 -0.00000 -0.00005 -0.00004 -0.00009 3.14134 D94 0.00258 0.00000 -0.00010 -0.00000 -0.00010 0.00248 D95 -0.00238 -0.00000 0.00019 -0.00003 0.00016 -0.00222 D96 -3.14123 0.00000 0.00014 0.00001 0.00014 -3.14108 D97 -0.00122 0.00000 0.00015 0.00003 0.00018 -0.00104 D98 -3.13491 0.00000 -0.00002 0.00002 -0.00000 -3.13491 D99 3.13762 -0.00000 0.00020 -0.00001 0.00019 3.13782 D100 0.00393 -0.00000 0.00003 -0.00001 0.00001 0.00394 D101 -3.13369 0.00000 -0.00049 0.00033 -0.00017 -3.13386 D102 0.01031 0.00001 -0.00050 0.00056 0.00005 0.01036 D103 -0.00065 -0.00000 0.00014 -0.00015 -0.00001 -0.00066 D104 -3.13983 0.00001 0.00013 0.00008 0.00020 -3.13963 D105 -0.00574 -0.00001 0.00051 -0.00042 0.00009 -0.00565 D106 3.13507 -0.00000 0.00052 -0.00030 0.00022 3.13529 D107 -3.13852 -0.00000 -0.00014 0.00008 -0.00006 -3.13859 D108 0.00228 0.00000 -0.00013 0.00020 0.00006 0.00235 D109 3.14057 0.00000 -0.00007 0.00008 0.00001 3.14058 D110 -0.00110 -0.00000 -0.00003 -0.00007 -0.00010 -0.00120 D111 -0.00344 -0.00001 -0.00006 -0.00015 -0.00021 -0.00365 D112 3.13807 -0.00001 -0.00002 -0.00029 -0.00031 3.13776 D113 -3.14040 0.00000 -0.00005 0.00010 0.00005 -3.14035 D114 0.00127 -0.00000 0.00011 -0.00013 -0.00003 0.00125 D115 0.00128 0.00001 -0.00009 0.00024 0.00015 0.00143 D116 -3.14024 0.00000 0.00007 0.00001 0.00008 -3.14016 D117 0.00031 -0.00000 0.00010 -0.00019 -0.00010 0.00021 D118 -3.14071 -0.00001 0.00019 -0.00027 -0.00008 -3.14079 D119 -3.14136 0.00000 -0.00006 0.00004 -0.00002 -3.14139 D120 0.00081 -0.00000 0.00003 -0.00004 -0.00001 0.00080 D121 3.13868 0.00001 0.00002 0.00009 0.00012 3.13880 D122 -0.00214 -0.00000 0.00002 -0.00003 -0.00001 -0.00215 D123 -0.00348 0.00001 -0.00007 0.00017 0.00010 -0.00338 D124 3.13889 0.00000 -0.00008 0.00005 -0.00003 3.13886 Item Value Threshold Converged? Maximum Force 0.000234 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.053524 0.001800 NO RMS Displacement 0.009877 0.001200 NO Predicted change in Energy=-1.960711D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.930897 8.082974 6.768243 2 9 0 -1.988978 10.797350 2.722363 3 9 0 2.441260 9.273802 -0.044322 4 8 0 1.115535 8.457942 4.503339 5 7 0 1.100301 11.312167 5.049430 6 7 0 2.126211 11.129759 5.924303 7 7 0 2.592371 12.830855 4.512114 8 7 0 -0.480783 7.372208 6.521428 9 7 0 3.716396 4.005310 11.949331 10 6 0 2.992803 12.059088 5.560250 11 6 0 1.399981 12.333038 4.220931 12 6 0 -0.097828 10.485173 5.101598 13 6 0 -0.035477 9.221988 4.184770 14 6 0 -1.338192 8.365191 4.409169 15 6 0 -1.393818 7.130773 3.485980 16 6 0 -1.451379 7.925889 5.850192 17 6 0 -2.148406 7.350310 8.119040 18 6 0 -0.847494 7.041802 7.814745 19 6 0 2.947211 4.519048 11.254551 20 6 0 0.130285 6.400092 8.710588 21 6 0 -0.104918 6.300238 10.092259 22 6 0 0.811732 5.683800 10.928842 23 6 0 1.998060 5.153728 10.396442 24 6 0 2.248227 5.252043 9.019729 25 6 0 1.322256 5.869395 8.191516 26 6 0 0.094667 9.637381 2.714768 27 6 0 1.219687 9.265286 1.971568 28 6 0 1.331300 9.653503 0.647655 29 6 0 0.369354 10.407018 -0.001994 30 6 0 -0.756596 10.785736 0.724315 31 6 0 -0.867626 10.399210 2.049015 32 1 0 3.936404 12.187776 6.068788 33 1 0 0.735623 12.679153 3.444880 34 1 0 0.926777 7.981549 5.334491 35 1 0 -2.195159 9.001600 4.185310 36 1 0 -2.690553 7.178876 9.034977 37 1 0 -1.005499 6.717141 10.524890 38 1 0 0.618037 5.616431 11.991909 39 1 0 3.161721 4.844043 8.605492 40 1 0 1.517319 5.936947 7.129824 41 1 0 1.996547 8.673778 2.433591 42 1 0 0.493762 10.689124 -1.039257 43 1 0 -1.544662 11.374776 0.272994 44 1 0 -0.952545 11.105898 4.836764 45 1 0 -0.210533 10.172461 6.138041 46 1 0 -0.533723 6.480624 3.652555 47 1 0 -2.302112 6.558940 3.685224 48 1 0 -1.406009 7.431796 2.437329 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.962276 0.000000 3 F 8.757236 5.440841 0.000000 4 O 4.652311 4.275828 4.806703 0.000000 5 N 5.443580 3.901784 5.647956 2.906036 0.000000 6 N 5.964015 5.224720 6.258460 3.190487 1.360577 7 N 7.624892 5.322322 5.782436 4.615570 2.195767 8 N 2.563038 5.332836 7.433940 2.792800 4.493316 9 N 9.362560 12.799220 13.161714 9.057219 10.384737 10 C 7.235948 5.870582 6.282774 4.196361 2.097711 11 C 6.580908 4.011121 5.351222 3.895771 1.348479 12 C 4.071185 3.055268 5.864715 2.437176 1.456761 13 C 4.044149 2.904577 4.901238 1.417773 2.531102 14 C 2.860347 3.030550 5.911295 2.457284 3.878253 15 C 3.747339 3.792244 5.635905 3.015502 5.113615 16 C 1.748275 4.279908 7.191301 2.947226 4.314994 17 C 1.724454 6.405592 9.560614 4.995343 5.972681 18 C 2.553385 6.429578 8.806967 4.101749 5.447650 19 C 8.208574 11.686798 12.268994 8.028000 9.384086 20 C 3.996953 7.725671 9.499856 4.786064 6.202701 21 C 4.713108 8.836801 10.866249 6.114018 7.211249 22 C 6.088833 10.066710 11.659923 7.005373 8.144279 23 C 6.785199 10.326588 11.233032 6.813615 8.205053 24 C 6.317174 9.400061 9.918106 5.653190 7.335265 25 C 5.001494 8.072214 8.981714 4.510649 6.288541 26 C 5.291585 2.384777 3.640229 2.373233 3.044151 27 C 6.452387 3.634067 2.357144 2.659420 3.698271 28 C 7.621973 4.078854 1.361990 4.042551 4.709580 29 C 7.882192 3.624392 2.361940 4.965250 5.183672 30 C 6.968613 2.347572 3.619811 4.817107 4.736223 31 C 5.647402 1.367240 4.073981 3.704747 3.702528 32 H 8.031093 6.945645 6.935186 4.931489 3.138353 33 H 6.753738 3.389199 5.165282 4.368443 2.139210 34 H 4.116744 4.822196 5.735435 0.976419 3.347296 35 H 2.838438 2.325390 6.281740 3.370074 4.116489 36 H 2.452191 7.309901 10.637570 6.054590 6.880353 37 H 4.436784 8.859726 11.407230 6.617269 7.451800 38 H 6.779783 10.934483 12.711072 8.024984 8.992887 39 H 7.140459 9.827653 9.744799 5.837363 7.663659 40 H 4.952050 7.439311 7.965968 3.662687 5.778836 41 H 6.589230 4.525192 2.588021 2.259784 3.821906 42 H 8.915008 4.508382 2.604953 6.007092 6.150462 43 H 7.412547 2.555435 4.516896 5.786224 5.460228 44 H 4.096652 2.374887 6.220891 3.376358 2.074114 45 H 3.487620 3.901309 6.786841 2.714826 2.049949 46 H 4.245171 4.649424 5.506293 2.711765 5.288204 47 H 3.496149 4.357668 6.616613 3.994476 6.002553 48 H 4.637470 3.427542 4.934881 3.417536 5.306782 6 7 8 9 10 6 N 0.000000 7 N 2.259494 0.000000 8 N 4.612176 6.578635 0.000000 9 N 9.465063 11.595943 7.642935 0.000000 10 C 1.321805 1.361822 5.912403 10.305692 0.000000 11 C 2.208340 1.324538 5.782680 11.595042 2.099025 12 C 2.457373 3.617580 3.442836 10.169974 3.498510 13 C 3.367263 4.476233 3.013296 10.078625 4.371677 14 C 4.684074 5.949964 2.486524 10.070326 5.807528 15 C 5.859003 7.030902 3.178973 10.368757 6.916164 16 C 4.803064 6.496234 1.303524 8.903726 6.076031 17 C 6.113383 8.094520 2.309504 7.762478 7.426441 18 C 5.397044 7.500212 1.384310 6.866162 6.708486 19 C 8.531534 10.708525 6.503393 1.156846 9.448775 20 C 5.840963 8.064972 2.472010 5.393017 7.081164 21 C 6.758258 9.003462 3.747162 4.828857 7.956087 22 C 7.512106 9.768596 4.893528 3.506537 8.615286 23 C 7.465212 9.691069 5.107059 2.585151 8.488950 24 C 6.644102 8.824705 4.264282 3.506057 7.671913 25 C 5.784291 7.975784 2.880727 4.829896 6.930122 26 C 4.081113 4.434778 4.466857 11.406766 4.728703 27 C 4.463425 4.588236 5.213115 11.552345 4.881384 28 C 5.536626 5.159448 6.556612 12.857630 5.716732 29 C 6.223335 5.585155 7.244849 13.964911 6.367918 30 C 5.955569 5.453944 6.733109 13.855786 6.250255 31 C 4.951224 4.894010 5.414320 12.645611 5.476028 32 H 2.101683 2.154811 6.550276 10.078787 1.079608 33 H 3.237576 2.146978 6.253676 12.507848 3.155018 34 H 3.420197 5.192907 1.939418 8.206617 4.576654 35 H 5.121269 6.139254 3.324372 10.963094 6.176864 36 H 6.963259 8.961609 3.352370 7.721009 8.257768 37 H 7.102408 9.299228 4.090494 5.628441 8.316878 38 H 8.335899 10.577961 5.849472 3.492471 9.408166 39 H 6.911677 8.992724 4.899263 3.491761 7.833193 40 H 5.365569 7.452122 2.534272 5.638688 6.490087 41 H 4.270097 4.685782 4.953954 10.737867 4.714748 42 H 7.165907 6.309428 8.313582 14.958682 7.188568 43 H 6.743340 6.099618 7.496353 14.775812 7.000854 44 H 3.265279 3.955667 4.123237 11.081785 4.122835 45 H 2.534260 4.191296 2.839267 9.339466 3.762255 46 H 5.818121 7.129988 3.004689 9.645060 6.869857 47 H 6.746548 7.998539 3.467376 10.537502 7.861519 48 H 6.189547 7.031472 4.188013 11.333932 7.107321 11 12 13 14 15 11 C 0.000000 12 C 2.536456 0.000000 13 C 3.426439 1.562082 0.000000 14 C 4.824607 2.551918 1.575285 0.000000 15 C 5.950549 3.942311 2.589706 1.542453 0.000000 16 C 5.496154 2.990390 2.541315 1.510743 2.495000 17 C 7.253543 4.810113 4.842120 3.930594 4.699239 18 C 6.779662 4.447467 4.311531 3.686474 4.364011 19 C 10.626578 9.095369 8.999770 8.945208 9.274499 20 C 7.547781 5.455706 5.336066 4.951792 5.491203 21 C 8.551718 6.513096 6.590892 6.171102 6.781885 22 C 9.463322 7.605080 7.662835 7.370086 7.896479 23 C 9.488790 7.800796 7.698758 7.569115 7.947832 24 C 8.595840 6.945601 6.659774 6.619014 6.885964 25 C 7.586189 5.733205 5.397900 5.254819 5.577652 26 C 3.352453 2.540229 1.533100 2.557840 3.015533 27 C 3.808312 3.608470 2.544715 3.646205 3.698648 28 C 4.466870 4.750967 3.816473 4.789042 4.674026 29 C 4.754455 5.125527 4.370032 5.152003 5.099855 30 C 4.389908 4.436769 3.865239 4.446959 4.625105 31 C 3.687676 3.149325 2.576776 3.151031 3.608937 32 H 3.141515 4.484343 5.302948 6.722190 7.788160 33 H 1.078621 2.872787 3.618567 4.882708 5.943125 34 H 4.516569 2.715177 1.945888 2.476587 3.086418 35 H 4.901508 2.727521 2.170898 1.090652 2.152023 36 H 8.153091 5.755457 5.894764 4.963297 5.698702 37 H 8.778640 6.665885 6.885660 6.342617 7.061737 38 H 10.301085 8.467201 8.624299 8.299425 8.870830 39 H 8.855120 7.397586 6.995088 7.089205 7.224367 40 H 7.027476 5.235338 4.677180 4.631660 4.814306 41 H 4.115904 3.845234 2.737934 3.888267 3.870783 42 H 5.585094 6.172656 5.451885 6.200168 6.058267 43 H 5.017509 5.118607 4.713187 5.119392 5.325184 44 H 2.723876 1.089026 2.194362 2.800542 4.221488 45 H 3.307137 1.088441 2.179292 2.743509 4.205409 46 H 6.189750 4.280904 2.836648 2.184314 1.090965 47 H 6.879876 4.720200 3.532564 2.171585 1.091645 48 H 5.922583 4.258260 2.852489 2.182654 1.091069 16 17 18 19 20 16 C 0.000000 17 C 2.442295 0.000000 18 C 2.237354 1.371184 0.000000 19 C 7.756368 6.619123 5.709320 0.000000 20 C 3.607156 2.538755 1.473220 4.236171 0.000000 21 C 4.738230 3.028545 2.507669 3.720088 1.405100 22 C 5.995107 4.408476 3.780846 2.454181 2.428600 23 C 6.344438 5.215814 4.281024 1.428305 2.807866 24 C 5.557202 4.954225 3.773422 2.453628 2.428839 25 C 4.171811 3.774104 2.494857 3.721035 1.404233 26 C 3.892345 6.282374 5.799523 10.356748 6.814042 27 C 4.896152 7.266539 6.584818 10.568107 7.403413 28 C 6.147711 8.557724 7.933177 11.894538 8.777130 29 C 6.612046 9.035141 8.596907 12.962382 9.592794 30 C 5.910674 8.271713 8.018697 12.801384 9.154288 31 C 4.572421 6.912409 6.672049 11.570271 7.833602 32 H 6.873112 8.039249 7.239826 9.310211 7.413699 33 H 5.758649 7.652579 7.306279 11.509535 8.217100 34 H 2.434064 4.196299 3.191053 7.149697 3.812274 35 H 2.117120 4.266518 4.339333 9.824022 5.714339 36 H 3.498061 1.078079 2.214638 6.617067 2.944293 37 H 4.848987 2.737746 2.734091 4.581259 2.163843 38 H 6.880171 5.065438 4.650609 2.678245 3.408679 39 H 6.194363 5.891983 4.639961 2.677527 3.409096 40 H 3.795591 4.051381 2.698548 4.590032 2.153411 41 H 4.911282 7.159367 6.301486 9.796676 6.932046 42 H 7.673563 10.099661 9.669296 13.972365 10.657739 43 H 6.558099 8.838623 8.725750 13.703011 9.937098 44 H 3.374660 5.129118 5.039472 9.989127 6.190609 45 H 2.582566 3.955281 3.608058 8.252945 4.578747 46 H 2.785765 4.828358 4.211555 8.588074 5.102066 47 H 2.698033 4.506508 4.404772 9.434578 5.585344 48 H 3.448742 5.730587 5.420391 10.255634 6.540519 21 22 23 24 25 21 C 0.000000 22 C 1.385682 0.000000 23 C 2.414442 1.404209 0.000000 24 C 2.790398 2.427889 1.402708 0.000000 25 C 2.415631 2.790706 2.414662 1.387257 0.000000 26 C 8.099612 9.144178 9.095832 7.976311 6.760137 27 C 8.745953 9.655373 9.406874 8.175609 7.087337 28 C 10.124606 11.033191 10.757853 9.502906 8.439750 29 C 10.908002 11.915858 11.763385 10.559139 9.414438 30 C 10.406860 11.516152 11.526391 10.414634 9.178841 31 C 9.059639 10.193462 10.266780 9.208296 7.940096 32 H 8.196566 8.699736 8.483136 7.724143 7.159726 33 H 9.251201 10.244533 10.322306 9.408979 8.321509 34 H 5.150490 6.048938 5.896403 4.772568 3.574939 35 H 6.823379 8.094715 8.424213 7.561379 6.183251 36 H 2.928371 4.252996 5.285632 5.301364 4.304509 37 H 1.082600 2.129154 3.388528 3.872822 3.403197 38 H 2.144511 1.082666 2.159646 3.409421 3.873358 39 H 3.873230 3.409633 2.158128 1.082834 2.146242 40 H 3.397006 3.872270 3.393425 2.138939 1.081573 41 H 8.288850 9.083669 8.706190 7.426225 6.439948 42 H 11.980459 12.976509 12.793700 11.568198 10.446213 43 H 11.146378 12.308001 12.399053 11.330456 10.061383 44 H 7.171684 8.344173 8.662818 7.874627 6.621936 45 H 5.535440 6.644161 6.942589 6.209681 5.008251 46 H 6.456484 7.442414 7.324656 6.168890 4.941702 47 H 6.778251 7.932963 8.093612 7.132357 5.823932 48 H 7.846732 8.948724 8.951243 7.837904 6.557071 26 27 28 29 30 26 C 0.000000 27 C 1.398739 0.000000 28 C 2.408833 1.384166 0.000000 29 C 2.837004 2.433427 1.383896 0.000000 30 C 2.450565 2.788028 2.376371 1.392378 0.000000 31 C 1.396287 2.376689 2.712040 2.395165 1.384398 32 H 5.702009 5.719152 6.526698 7.262873 7.249369 33 H 3.193160 3.749594 4.163395 4.144598 3.634999 34 H 3.208915 3.611513 4.992545 5.888268 5.652516 35 H 2.794640 4.078155 5.037448 5.107390 4.151034 36 H 7.331217 8.338754 9.625292 10.072278 9.263732 37 H 8.410480 9.198033 10.566107 11.239248 10.614456 38 H 10.124589 10.680981 12.062288 12.917634 12.472770 39 H 8.190454 8.205354 9.476736 10.622280 10.619316 40 H 5.933791 6.146059 7.474350 8.494834 8.349371 41 H 2.150521 1.080213 2.142891 3.403521 3.868047 42 H 3.918947 3.408717 2.149338 1.082117 2.164006 43 H 3.415875 3.869977 3.372582 2.162321 1.082454 44 H 2.784971 4.039281 4.987387 5.064527 4.129544 45 H 3.478255 4.497554 5.726334 6.171816 5.475648 46 H 3.352526 3.695200 4.751304 5.439471 5.211358 47 H 4.020340 4.760672 5.657281 5.961544 5.387152 48 H 2.682089 3.236185 3.953703 4.237234 3.821657 31 32 33 34 35 31 C 0.000000 32 H 6.514310 0.000000 33 H 3.117208 4.167894 0.000000 34 H 4.456380 5.223925 5.067017 0.000000 35 H 2.877397 7.162071 4.760475 3.479598 0.000000 36 H 7.905522 8.820652 8.558091 5.236693 5.204519 37 H 9.242137 8.614354 9.418261 5.680903 6.842830 38 H 11.132983 9.448677 11.088173 7.071797 8.961943 39 H 9.491202 7.808035 9.690554 5.053550 8.094409 40 H 7.170382 6.786062 7.723161 2.784306 5.643116 41 H 3.365784 5.415337 4.319221 3.168408 4.554819 42 H 3.387455 8.038783 4.911843 6.938526 6.113439 43 H 2.136435 8.018371 4.118490 6.575770 4.621831 44 H 2.877180 5.156564 2.694882 3.679829 2.529141 45 H 4.147689 4.611222 3.798926 2.596009 3.020400 46 H 4.247134 7.641452 6.330571 2.686027 3.065862 47 H 4.413910 8.734085 6.836857 3.894820 2.495618 48 H 3.040754 8.021733 5.756431 3.760008 2.478402 36 37 38 39 40 36 H 0.000000 37 H 2.296181 0.000000 38 H 4.704407 2.449403 0.000000 39 H 6.315458 4.955634 4.305198 0.000000 40 H 4.783114 4.301137 4.954927 2.464973 0.000000 41 H 8.232978 8.849284 10.129615 7.356416 5.456602 42 H 11.133369 12.318845 13.984240 11.588968 9.506038 43 H 9.782177 11.273226 13.235134 11.585812 9.271561 44 H 6.005594 7.184620 9.154074 8.386973 6.170608 45 H 4.848122 5.640537 7.464028 6.771444 4.680672 46 H 5.840371 6.892568 8.462753 6.392674 4.073544 47 H 5.399543 6.963280 8.855315 7.550059 5.180753 48 H 6.726290 8.128947 9.933897 8.099806 5.727122 41 42 43 44 45 41 H 0.000000 42 H 4.287267 0.000000 43 H 4.950125 2.519384 0.000000 44 H 4.515262 6.065735 4.609869 0.000000 45 H 4.565107 7.230255 6.133860 1.764995 0.000000 46 H 3.563434 6.385946 6.032922 4.792798 4.462259 47 H 4.951525 6.869939 5.950572 4.880799 4.842371 48 H 3.622143 5.128935 4.500073 4.411569 4.757697 46 47 48 46 H 0.000000 47 H 1.770425 0.000000 48 H 1.772677 1.766952 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): 0.2255509 0.0704314 0.0648796 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 3100.4025522972 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.01D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.34D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-111028.chk" B after Tr= -0.013543 0.000271 0.001262 Rot= 1.000000 0.000039 -0.000144 0.000338 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= 40959075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2941. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3156 1670. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2941. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2985 2766. Error on total polarization charges = 0.02259 SCF Done: E(RB3LYP) = -1795.82748494 A.U. after 12 cycles NFock= 12 Conv=0.14D-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 -0.000129122 0.000075305 0.000082814 2 9 0.000008299 0.000004480 -0.000018713 3 9 -0.000010708 -0.000000294 0.000020303 4 8 0.000042328 -0.000033880 -0.000054456 5 7 0.000018138 0.000202404 0.000026215 6 7 0.000027894 -0.000037749 0.000046605 7 7 0.000043003 0.000101332 -0.000109918 8 7 -0.000149916 0.000100580 -0.000001858 9 7 0.000066703 -0.000091465 0.000091918 10 6 -0.000129811 -0.000127975 0.000067078 11 6 0.000105042 -0.000052072 -0.000041247 12 6 -0.000075203 -0.000113616 -0.000024171 13 6 0.000034439 0.000088645 -0.000100318 14 6 -0.000215058 -0.000050123 -0.000022062 15 6 0.000046598 0.000007456 -0.000005649 16 6 0.000379473 -0.000143006 -0.000066122 17 6 -0.000005920 -0.000017580 -0.000114881 18 6 0.000025577 -0.000018963 0.000096178 19 6 -0.000058750 0.000132371 -0.000125779 20 6 -0.000022966 0.000023678 -0.000023912 21 6 -0.000015839 -0.000006309 -0.000016276 22 6 0.000043796 -0.000024717 0.000042768 23 6 -0.000027005 -0.000035955 0.000038013 24 6 0.000063005 -0.000045769 0.000011167 25 6 -0.000009492 0.000046256 0.000015334 26 6 -0.000092651 0.000019230 0.000039203 27 6 -0.000038672 0.000053084 -0.000013302 28 6 0.000102042 -0.000051373 0.000016093 29 6 -0.000088570 0.000029664 0.000025377 30 6 0.000035091 0.000000759 -0.000067734 31 6 0.000043900 -0.000046523 0.000129770 32 1 -0.000004411 0.000008365 -0.000018224 33 1 -0.000035687 -0.000003770 0.000041867 34 1 0.000007701 0.000009358 0.000047039 35 1 0.000022207 0.000011605 0.000025196 36 1 0.000010640 0.000013280 -0.000006292 37 1 0.000000662 -0.000023986 -0.000003692 38 1 0.000005923 0.000000333 -0.000022079 39 1 -0.000023069 0.000007225 0.000004447 40 1 -0.000007095 0.000002824 0.000004389 41 1 0.000022667 -0.000024681 -0.000020657 42 1 -0.000008467 0.000008610 -0.000010688 43 1 0.000013586 0.000001397 -0.000003708 44 1 0.000003623 0.000002415 0.000018134 45 1 0.000033048 0.000000520 -0.000011804 46 1 -0.000019923 -0.000011790 -0.000007959 47 1 -0.000019611 0.000000632 -0.000001080 48 1 -0.000017441 0.000009787 0.000022677 ------------------------------------------------------------------- Cartesian Forces: Max 0.000379473 RMS 0.000066178 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000197040 RMS 0.000034262 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= -1.63D-06 DEPred=-1.96D-06 R= 8.32D-01 TightC=F SS= 1.41D+00 RLast= 3.82D-02 DXNew= 7.1352D-01 1.1446D-01 Trust test= 8.32D-01 RLast= 3.82D-02 DXMaxT set to 4.24D-01 ITU= 1 1 1 0 1 0 1 0 -1 1 0 Eigenvalues --- 0.00083 0.00231 0.00280 0.00646 0.00815 Eigenvalues --- 0.00891 0.01041 0.01254 0.01540 0.01649 Eigenvalues --- 0.01762 0.01796 0.01907 0.02044 0.02055 Eigenvalues --- 0.02114 0.02120 0.02144 0.02154 0.02158 Eigenvalues --- 0.02159 0.02188 0.02190 0.02197 0.02203 Eigenvalues --- 0.02228 0.02237 0.02254 0.02269 0.02285 Eigenvalues --- 0.02334 0.02421 0.02466 0.02498 0.02704 Eigenvalues --- 0.02957 0.04284 0.04428 0.04725 0.05088 Eigenvalues --- 0.05387 0.05451 0.05585 0.05740 0.06025 Eigenvalues --- 0.06878 0.07996 0.08637 0.09710 0.12837 Eigenvalues --- 0.15634 0.15923 0.15966 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16002 Eigenvalues --- 0.16008 0.16024 0.16129 0.16504 0.17576 Eigenvalues --- 0.18134 0.19241 0.21047 0.21958 0.22044 Eigenvalues --- 0.22487 0.22895 0.22986 0.23607 0.23808 Eigenvalues --- 0.24211 0.24450 0.24648 0.24976 0.24995 Eigenvalues --- 0.25001 0.25044 0.25366 0.25731 0.26070 Eigenvalues --- 0.26742 0.27377 0.28309 0.28764 0.29555 Eigenvalues --- 0.30200 0.32175 0.34129 0.34591 0.34739 Eigenvalues --- 0.34764 0.34823 0.35080 0.35114 0.35439 Eigenvalues --- 0.35605 0.35646 0.35676 0.35719 0.35776 Eigenvalues --- 0.35779 0.35952 0.36135 0.36240 0.36605 Eigenvalues --- 0.37516 0.37863 0.41022 0.41464 0.42164 Eigenvalues --- 0.42340 0.42811 0.43541 0.45191 0.45698 Eigenvalues --- 0.46386 0.46432 0.46542 0.46801 0.47231 Eigenvalues --- 0.47858 0.48202 0.48989 0.49264 0.50570 Eigenvalues --- 0.51400 0.51634 0.53238 0.54139 0.59133 Eigenvalues --- 0.63985 0.64606 1.30605 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-2.71910302D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.34315 0.30213 -0.51298 -0.27110 -0.14546 RFO-DIIS coefs: 0.15647 0.06044 -0.00327 0.01291 0.05772 Iteration 1 RMS(Cart)= 0.00652624 RMS(Int)= 0.00001915 Iteration 2 RMS(Cart)= 0.00003169 RMS(Int)= 0.00000076 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000076 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30376 0.00012 0.00018 0.00021 0.00038 3.30414 R2 3.25875 -0.00003 -0.00013 -0.00001 -0.00014 3.25860 R3 2.58371 -0.00002 0.00006 -0.00000 0.00006 2.58377 R4 2.57379 -0.00002 -0.00028 -0.00002 -0.00030 2.57348 R5 2.67920 0.00005 -0.00003 -0.00005 -0.00008 2.67912 R6 1.84516 0.00003 -0.00026 0.00013 -0.00013 1.84503 R7 2.57112 -0.00002 -0.00007 0.00002 -0.00005 2.57107 R8 2.54826 -0.00000 0.00017 -0.00005 0.00012 2.54838 R9 2.75288 0.00007 0.00002 0.00003 0.00005 2.75293 R10 2.49785 -0.00007 -0.00004 -0.00006 -0.00009 2.49776 R11 2.57347 0.00010 0.00015 0.00008 0.00022 2.57369 R12 2.50301 -0.00001 -0.00012 0.00003 -0.00009 2.50292 R13 2.46330 -0.00010 -0.00003 -0.00007 -0.00010 2.46320 R14 2.61597 0.00005 0.00000 0.00009 0.00009 2.61606 R15 2.18612 0.00014 0.00010 0.00002 0.00013 2.18625 R16 2.04016 -0.00001 -0.00003 0.00001 -0.00002 2.04014 R17 2.03830 -0.00001 -0.00005 0.00002 -0.00002 2.03827 R18 2.95191 -0.00002 0.00013 -0.00010 0.00003 2.95194 R19 2.05796 -0.00001 -0.00016 0.00007 -0.00010 2.05786 R20 2.05686 -0.00002 -0.00009 0.00001 -0.00008 2.05678 R21 2.97686 0.00007 0.00026 0.00027 0.00054 2.97739 R22 2.89714 -0.00009 0.00035 -0.00048 -0.00013 2.89701 R23 2.91481 -0.00001 -0.00006 -0.00002 -0.00008 2.91473 R24 2.85489 -0.00000 -0.00023 0.00024 0.00001 2.85491 R25 2.06103 -0.00002 -0.00016 0.00006 -0.00010 2.06093 R26 2.06162 -0.00001 -0.00002 -0.00003 -0.00005 2.06158 R27 2.06291 0.00002 -0.00009 0.00009 -0.00000 2.06291 R28 2.06182 -0.00002 0.00001 -0.00003 -0.00003 2.06180 R29 2.59116 -0.00001 0.00008 -0.00006 0.00003 2.59119 R30 2.03727 -0.00001 -0.00001 -0.00003 -0.00004 2.03723 R31 2.78398 0.00002 0.00009 0.00004 0.00013 2.78411 R32 2.69911 -0.00003 -0.00024 0.00006 -0.00018 2.69893 R33 2.65525 0.00002 0.00022 -0.00007 0.00015 2.65541 R34 2.65362 -0.00000 0.00027 -0.00014 0.00013 2.65374 R35 2.61856 0.00005 -0.00011 0.00011 -0.00000 2.61855 R36 2.04582 -0.00001 -0.00008 0.00001 -0.00007 2.04575 R37 2.65357 -0.00002 0.00025 -0.00016 0.00009 2.65366 R38 2.04594 -0.00002 -0.00000 -0.00005 -0.00005 2.04589 R39 2.65073 -0.00001 0.00009 -0.00009 0.00001 2.65074 R40 2.62154 0.00004 -0.00006 0.00011 0.00005 2.62159 R41 2.04626 -0.00002 0.00003 -0.00006 -0.00004 2.04622 R42 2.04388 -0.00001 -0.00006 0.00000 -0.00005 2.04382 R43 2.64323 0.00002 0.00002 0.00001 0.00003 2.64326 R44 2.63860 -0.00009 -0.00005 -0.00017 -0.00021 2.63839 R45 2.61569 -0.00004 0.00009 -0.00008 0.00001 2.61571 R46 2.04131 0.00002 0.00000 0.00005 0.00005 2.04136 R47 2.61518 0.00005 0.00013 0.00005 0.00018 2.61537 R48 2.63121 -0.00004 -0.00017 0.00001 -0.00016 2.63105 R49 2.04490 0.00001 0.00006 0.00000 0.00006 2.04496 R50 2.61613 0.00006 0.00001 0.00009 0.00010 2.61623 R51 2.04554 -0.00001 -0.00003 -0.00000 -0.00003 2.04551 A1 1.55995 -0.00003 -0.00013 0.00004 -0.00009 1.55986 A2 1.87261 0.00000 0.00043 -0.00031 0.00012 1.87273 A3 1.90603 0.00005 0.00004 -0.00002 0.00002 1.90605 A4 2.11884 -0.00011 0.00009 -0.00016 -0.00007 2.11877 A5 2.25823 0.00006 -0.00014 0.00019 0.00005 2.25829 A6 1.79568 -0.00006 -0.00002 0.00000 -0.00001 1.79566 A7 1.79354 -0.00009 0.00001 -0.00008 -0.00007 1.79347 A8 1.96625 0.00005 -0.00027 0.00038 0.00011 1.96636 A9 2.00165 0.00008 0.00001 0.00004 0.00004 2.00170 A10 2.12597 -0.00002 -0.00004 0.00009 0.00005 2.12602 A11 2.15554 -0.00006 0.00004 -0.00013 -0.00009 2.15545 A12 1.92786 0.00002 -0.00005 0.00006 0.00002 1.92788 A13 2.15088 -0.00005 -0.00032 -0.00015 -0.00047 2.15041 A14 2.20439 0.00003 0.00037 0.00008 0.00045 2.20484 A15 1.98802 -0.00000 -0.00003 -0.00002 -0.00005 1.98797 A16 1.88938 0.00001 0.00009 -0.00008 0.00001 1.88939 A17 1.85705 -0.00002 0.00053 -0.00034 0.00019 1.85725 A18 1.92785 0.00001 -0.00019 0.00006 -0.00013 1.92772 A19 1.90783 0.00001 -0.00007 0.00013 0.00007 1.90790 A20 1.89026 0.00000 -0.00033 0.00025 -0.00008 1.89018 A21 1.91380 0.00002 0.00010 0.00013 0.00023 1.91403 A22 1.92437 -0.00000 -0.00075 0.00067 -0.00008 1.92430 A23 1.86769 -0.00002 0.00056 -0.00052 0.00003 1.86772 A24 1.89992 -0.00003 -0.00005 0.00008 0.00003 1.89995 A25 1.92522 -0.00001 -0.00016 -0.00017 -0.00033 1.92489 A26 1.93281 0.00004 0.00030 -0.00019 0.00011 1.93292 A27 1.96042 0.00002 -0.00028 0.00014 -0.00013 1.96029 A28 1.93477 -0.00004 -0.00115 0.00096 -0.00019 1.93458 A29 1.87882 0.00001 0.00097 -0.00074 0.00023 1.87904 A30 1.91291 0.00003 0.00035 0.00006 0.00041 1.91333 A31 1.89209 -0.00001 0.00007 -0.00021 -0.00014 1.89195 A32 1.88240 -0.00000 0.00009 -0.00027 -0.00018 1.88223 A33 1.93597 0.00004 0.00025 0.00010 0.00035 1.93632 A34 1.91769 -0.00001 -0.00026 0.00007 -0.00020 1.91750 A35 1.93355 -0.00003 -0.00007 -0.00016 -0.00022 1.93333 A36 1.89223 -0.00001 0.00001 0.00001 0.00002 1.89225 A37 1.89650 0.00000 0.00011 0.00003 0.00014 1.89665 A38 1.88667 0.00000 -0.00005 -0.00005 -0.00010 1.88657 A39 1.98001 -0.00002 0.00022 -0.00029 -0.00007 1.97995 A40 2.13905 -0.00018 0.00003 -0.00062 -0.00059 2.13846 A41 2.16386 0.00020 -0.00024 0.00089 0.00065 2.16451 A42 1.93079 0.00005 0.00004 0.00015 0.00019 1.93098 A43 2.10004 -0.00003 -0.00015 -0.00003 -0.00018 2.09986 A44 2.25219 -0.00003 0.00010 -0.00009 0.00002 2.25221 A45 1.98773 -0.00005 0.00014 -0.00030 -0.00015 1.98758 A46 2.09008 0.00002 -0.00009 0.00012 0.00003 2.09011 A47 2.20526 0.00004 -0.00005 0.00017 0.00012 2.20538 A48 2.11508 0.00004 0.00004 0.00016 0.00019 2.11527 A49 2.09812 -0.00001 -0.00006 0.00004 -0.00002 2.09810 A50 2.06999 -0.00004 0.00002 -0.00019 -0.00017 2.06982 A51 2.11128 0.00001 -0.00001 0.00009 0.00008 2.11136 A52 2.09999 -0.00000 0.00023 -0.00009 0.00014 2.10014 A53 2.07184 -0.00001 -0.00021 -0.00001 -0.00022 2.07162 A54 2.09197 0.00000 -0.00014 0.00011 -0.00003 2.09194 A55 2.09687 -0.00000 -0.00012 0.00007 -0.00005 2.09682 A56 2.09432 -0.00000 0.00026 -0.00018 0.00008 2.09441 A57 2.09598 0.00001 -0.00015 0.00009 -0.00006 2.09592 A58 2.09703 -0.00001 -0.00011 0.00011 -0.00000 2.09703 A59 2.09017 -0.00000 0.00026 -0.00020 0.00006 2.09023 A60 2.09220 -0.00001 -0.00020 0.00011 -0.00010 2.09210 A61 2.09382 0.00001 0.00027 -0.00013 0.00014 2.09396 A62 2.09716 0.00000 -0.00006 0.00003 -0.00004 2.09712 A63 2.11074 0.00003 0.00007 0.00009 0.00015 2.11089 A64 2.08557 -0.00002 0.00004 -0.00012 -0.00008 2.08550 A65 2.08685 -0.00001 -0.00011 0.00003 -0.00008 2.08677 A66 2.10095 -0.00004 0.00011 -0.00011 0.00000 2.10095 A67 2.14898 0.00003 0.00005 -0.00001 0.00004 2.14902 A68 2.03322 0.00001 -0.00016 0.00012 -0.00004 2.03318 A69 2.09261 0.00003 0.00019 0.00001 0.00021 2.09281 A70 2.09076 0.00001 -0.00003 0.00007 0.00005 2.09080 A71 2.09982 -0.00005 -0.00016 -0.00009 -0.00025 2.09956 A72 2.06402 0.00000 0.00009 0.00001 0.00010 2.06412 A73 2.07118 0.00004 0.00015 0.00005 0.00021 2.07139 A74 2.14798 -0.00004 -0.00025 -0.00006 -0.00031 2.14767 A75 2.05479 0.00000 0.00014 -0.00000 0.00014 2.05493 A76 2.10832 0.00001 -0.00013 0.00003 -0.00010 2.10822 A77 2.12007 -0.00001 -0.00001 -0.00003 -0.00004 2.12003 A78 2.08065 0.00001 -0.00005 0.00006 0.00001 2.08066 A79 2.11677 -0.00002 -0.00003 -0.00004 -0.00007 2.11670 A80 2.08576 0.00000 0.00008 -0.00003 0.00006 2.08582 A81 2.08208 0.00003 0.00002 0.00005 0.00007 2.08215 A82 2.04398 -0.00001 -0.00015 0.00008 -0.00006 2.04392 A83 2.15712 -0.00002 0.00013 -0.00013 -0.00001 2.15711 A84 3.14192 -0.00004 0.00043 -0.00067 -0.00024 3.14168 A85 3.14112 0.00006 0.00093 0.00064 0.00158 3.14270 D1 0.00011 -0.00004 0.00044 -0.00119 -0.00075 -0.00064 D2 3.11782 -0.00003 0.00115 -0.00192 -0.00076 3.11706 D3 0.00528 0.00004 -0.00099 0.00162 0.00063 0.00591 D4 -3.11835 0.00000 -0.00081 0.00008 -0.00073 -3.11908 D5 1.33192 -0.00002 0.00008 -0.00139 -0.00130 1.33062 D6 -0.75975 0.00000 0.00055 -0.00199 -0.00144 -0.76118 D7 -2.86305 -0.00004 0.00027 -0.00182 -0.00155 -2.86460 D8 -0.00477 0.00001 -0.00004 0.00008 0.00004 -0.00473 D9 -3.13394 -0.00002 0.00055 -0.00100 -0.00046 -3.13440 D10 0.00476 -0.00000 0.00016 -0.00022 -0.00006 0.00471 D11 -3.12708 0.00001 0.00012 0.00009 0.00021 -3.12686 D12 3.13263 0.00002 -0.00047 0.00098 0.00050 3.13313 D13 0.00079 0.00004 -0.00051 0.00128 0.00077 0.00156 D14 -1.60638 0.00001 0.00242 -0.00047 0.00195 -1.60443 D15 2.52513 -0.00000 0.00262 -0.00047 0.00215 2.52728 D16 0.49673 0.00000 0.00269 -0.00055 0.00214 0.49887 D17 1.55039 -0.00002 0.00313 -0.00179 0.00134 1.55173 D18 -0.60128 -0.00003 0.00333 -0.00179 0.00154 -0.59974 D19 -2.62968 -0.00003 0.00339 -0.00187 0.00152 -2.62816 D20 0.00339 -0.00001 -0.00009 0.00007 -0.00002 0.00337 D21 3.13766 0.00000 0.00012 -0.00005 0.00007 3.13773 D22 -0.00066 0.00001 0.00019 -0.00020 -0.00001 -0.00068 D23 -3.13479 -0.00000 -0.00003 -0.00007 -0.00011 -3.13489 D24 -0.00250 -0.00000 -0.00020 0.00024 0.00004 -0.00246 D25 3.12897 -0.00002 -0.00017 -0.00008 -0.00025 3.12873 D26 -0.00549 0.00003 0.00024 0.00041 0.00065 -0.00484 D27 -3.12281 0.00002 -0.00050 0.00118 0.00069 -3.12213 D28 0.00981 0.00000 -0.00104 0.00088 -0.00016 0.00965 D29 3.13643 -0.00000 -0.00072 0.00040 -0.00031 3.13612 D30 0.96533 -0.00002 0.00304 -0.00158 0.00146 0.96679 D31 3.07189 -0.00003 0.00215 -0.00062 0.00153 3.07342 D32 -1.08727 0.00000 0.00239 -0.00091 0.00148 -1.08579 D33 3.09594 -0.00001 0.00299 -0.00166 0.00134 3.09727 D34 -1.08069 -0.00002 0.00211 -0.00070 0.00140 -1.07929 D35 1.04333 0.00001 0.00235 -0.00099 0.00136 1.04469 D36 -1.10907 0.00000 0.00243 -0.00123 0.00120 -1.10786 D37 0.99749 -0.00000 0.00154 -0.00027 0.00127 0.99876 D38 3.12151 0.00003 0.00178 -0.00056 0.00122 3.12274 D39 -1.09301 -0.00000 -0.00011 -0.00017 -0.00028 -1.09328 D40 1.05360 0.00002 -0.00070 0.00072 0.00002 1.05362 D41 3.10858 -0.00001 -0.00066 0.00049 -0.00017 3.10841 D42 3.09014 -0.00001 0.00025 -0.00079 -0.00053 3.08961 D43 -1.04644 0.00001 -0.00033 0.00010 -0.00024 -1.04668 D44 1.00854 -0.00001 -0.00030 -0.00013 -0.00042 1.00811 D45 0.97074 -0.00000 0.00030 -0.00051 -0.00021 0.97052 D46 3.11734 0.00002 -0.00029 0.00038 0.00008 3.11743 D47 -1.11087 -0.00001 -0.00025 0.00015 -0.00010 -1.11097 D48 -0.01612 0.00000 -0.00049 0.00004 -0.00045 -0.01657 D49 3.13444 0.00002 -0.00077 0.00067 -0.00010 3.13435 D50 2.06472 0.00001 -0.00013 -0.00021 -0.00034 2.06438 D51 -1.06790 0.00002 -0.00040 0.00042 0.00001 -1.06788 D52 -2.11404 -0.00001 -0.00010 -0.00035 -0.00044 -2.11448 D53 1.03652 0.00001 -0.00037 0.00028 -0.00009 1.03643 D54 1.03418 -0.00001 0.00007 0.00067 0.00074 1.03492 D55 3.12611 0.00000 0.00007 0.00079 0.00086 3.12698 D56 -1.07357 -0.00002 -0.00020 0.00066 0.00047 -1.07310 D57 -1.12467 0.00001 0.00149 -0.00071 0.00078 -1.12389 D58 0.96727 0.00002 0.00149 -0.00059 0.00090 0.96817 D59 3.05077 -0.00000 0.00123 -0.00071 0.00051 3.05128 D60 3.10800 0.00000 0.00115 -0.00030 0.00084 3.10884 D61 -1.08325 0.00001 0.00115 -0.00018 0.00097 -1.08228 D62 1.00025 -0.00001 0.00088 -0.00031 0.00058 1.00082 D63 2.31615 0.00000 -0.00094 0.00106 0.00013 2.31628 D64 -0.85186 0.00002 -0.00014 0.00023 0.00010 -0.85176 D65 -1.79320 0.00002 -0.00184 0.00195 0.00011 -1.79309 D66 1.32197 0.00004 -0.00104 0.00112 0.00008 1.32205 D67 0.26337 0.00002 -0.00151 0.00158 0.00007 0.26343 D68 -2.90465 0.00004 -0.00071 0.00075 0.00004 -2.90461 D69 -0.00951 -0.00004 0.00135 -0.00176 -0.00041 -0.00992 D70 -3.13497 -0.00003 0.00100 -0.00124 -0.00024 -3.13521 D71 3.11213 0.00001 0.00115 -0.00005 0.00109 3.11322 D72 -0.01333 0.00001 0.00080 0.00047 0.00126 -0.01207 D73 2.91080 0.00005 0.00785 0.00287 0.01071 2.92152 D74 -0.23432 0.00005 0.00765 0.00295 0.01061 -0.22371 D75 -0.24778 0.00004 0.00822 0.00232 0.01054 -0.23724 D76 2.89028 0.00004 0.00803 0.00240 0.01043 2.90071 D77 3.13019 0.00000 0.00009 0.00024 0.00033 3.13052 D78 -0.02458 0.00001 0.00088 0.00027 0.00115 -0.02343 D79 -0.00793 0.00000 0.00028 0.00016 0.00044 -0.00749 D80 3.12048 0.00001 0.00107 0.00018 0.00126 3.12174 D81 -3.13212 -0.00000 -0.00010 -0.00009 -0.00019 -3.13232 D82 0.00176 -0.00000 -0.00001 -0.00007 -0.00008 0.00168 D83 0.00603 -0.00000 -0.00029 -0.00001 -0.00030 0.00574 D84 3.13991 -0.00000 -0.00019 0.00001 -0.00018 3.13973 D85 0.00479 -0.00000 -0.00007 -0.00018 -0.00025 0.00454 D86 3.13899 -0.00000 0.00023 -0.00013 0.00010 3.13909 D87 -3.12383 -0.00001 -0.00085 -0.00021 -0.00106 -3.12489 D88 0.01037 -0.00001 -0.00055 -0.00016 -0.00071 0.00966 D89 3.13998 -0.00000 0.00002 -0.00005 -0.00003 3.13995 D90 0.00036 -0.00000 -0.00014 0.00006 -0.00008 0.00028 D91 0.00577 -0.00001 -0.00028 -0.00011 -0.00038 0.00539 D92 -3.13385 -0.00000 -0.00044 0.00001 -0.00043 -3.13428 D93 3.14134 0.00001 -0.00003 0.00020 0.00017 3.14151 D94 0.00248 0.00000 -0.00001 0.00005 0.00004 0.00252 D95 -0.00222 0.00000 0.00013 0.00008 0.00021 -0.00201 D96 -3.14108 0.00000 0.00015 -0.00007 0.00008 -3.14100 D97 -0.00104 -0.00000 0.00008 -0.00011 -0.00002 -0.00106 D98 -3.13491 -0.00000 -0.00001 -0.00013 -0.00014 -3.13505 D99 3.13782 0.00000 0.00007 0.00004 0.00011 3.13793 D100 0.00394 0.00000 -0.00002 0.00002 -0.00000 0.00394 D101 -3.13386 0.00001 -0.00017 0.00046 0.00029 -3.13357 D102 0.01036 0.00001 0.00001 0.00046 0.00047 0.01083 D103 -0.00066 -0.00000 0.00009 -0.00013 -0.00004 -0.00070 D104 -3.13963 0.00000 0.00027 -0.00012 0.00015 -3.13948 D105 -0.00565 -0.00001 0.00021 -0.00070 -0.00049 -0.00614 D106 3.13529 -0.00001 0.00013 -0.00038 -0.00025 3.13503 D107 -3.13859 0.00001 -0.00006 -0.00010 -0.00015 -3.13874 D108 0.00235 0.00000 -0.00014 0.00022 0.00008 0.00243 D109 3.14058 0.00000 0.00000 0.00001 0.00001 3.14059 D110 -0.00120 -0.00000 -0.00007 0.00000 -0.00006 -0.00126 D111 -0.00365 -0.00000 -0.00018 0.00000 -0.00017 -0.00382 D112 3.13776 -0.00001 -0.00024 -0.00000 -0.00025 3.13751 D113 -3.14035 0.00000 0.00000 0.00004 0.00004 -3.14031 D114 0.00125 -0.00000 -0.00007 0.00001 -0.00006 0.00118 D115 0.00143 0.00000 0.00007 0.00005 0.00012 0.00155 D116 -3.14016 -0.00000 -0.00001 0.00002 0.00001 -3.14015 D117 0.00021 -0.00000 -0.00011 0.00004 -0.00007 0.00014 D118 -3.14079 -0.00001 -0.00010 -0.00003 -0.00014 -3.14093 D119 -3.14139 0.00000 -0.00003 0.00006 0.00003 -3.14135 D120 0.00080 -0.00000 -0.00002 -0.00001 -0.00003 0.00077 D121 3.13880 -0.00000 0.00007 0.00014 0.00021 3.13900 D122 -0.00215 -0.00000 0.00015 -0.00018 -0.00003 -0.00218 D123 -0.00338 -0.00000 0.00006 0.00021 0.00027 -0.00311 D124 3.13886 0.00000 0.00014 -0.00011 0.00004 3.13890 Item Value Threshold Converged? Maximum Force 0.000197 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.039262 0.001800 NO RMS Displacement 0.006527 0.001200 NO Predicted change in Energy=-1.266978D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.930264 8.085662 6.769934 2 9 0 -1.988420 10.797739 2.723175 3 9 0 2.440392 9.272256 -0.044797 4 8 0 1.115572 8.456879 4.503055 5 7 0 1.101905 11.312555 5.046627 6 7 0 2.130236 11.129217 5.918419 7 7 0 2.592777 12.831325 4.506114 8 7 0 -0.480636 7.372966 6.523012 9 7 0 3.714804 4.002794 11.950373 10 6 0 2.995982 12.058576 5.552615 11 6 0 1.399498 12.333998 4.217974 12 6 0 -0.096022 10.485388 5.101290 13 6 0 -0.034982 9.221743 4.184980 14 6 0 -1.338414 8.365773 4.410362 15 6 0 -1.395469 7.131501 3.487136 16 6 0 -1.450839 7.927017 5.851619 17 6 0 -2.148383 7.351945 8.120417 18 6 0 -0.847583 7.042679 7.816346 19 6 0 2.946451 4.518012 11.255656 20 6 0 0.129776 6.400194 8.712202 21 6 0 -0.111074 6.288893 10.092106 22 6 0 0.805509 5.672104 10.928501 23 6 0 1.997423 5.152911 10.397733 24 6 0 2.253177 5.262295 9.022878 25 6 0 1.327234 5.880055 8.194894 26 6 0 0.094698 9.636871 2.714933 27 6 0 1.219311 9.264304 1.971321 28 6 0 1.330927 9.652458 0.647384 29 6 0 0.368951 10.406488 -0.001828 30 6 0 -0.756497 10.785736 0.724820 31 6 0 -0.867318 10.399198 2.049586 32 1 0 3.941091 12.186637 6.058476 33 1 0 0.732602 12.680625 3.444350 34 1 0 0.927516 7.981825 5.335049 35 1 0 -2.195173 9.002581 4.187097 36 1 0 -2.690526 7.181650 9.036542 37 1 0 -1.016452 6.696364 10.523614 38 1 0 0.607257 5.595842 11.990099 39 1 0 3.170888 4.862682 8.609838 40 1 0 1.526689 5.956279 7.134637 41 1 0 1.996003 8.672220 2.432955 42 1 0 0.493149 10.688633 -1.039139 43 1 0 -1.544325 11.375249 0.273743 44 1 0 -0.951231 11.105757 4.837424 45 1 0 -0.207168 10.173260 6.138036 46 1 0 -0.536232 6.480166 3.653340 47 1 0 -2.304499 6.560873 3.686477 48 1 0 -1.407669 7.432833 2.438588 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.961722 0.000000 3 F 8.757426 5.440877 0.000000 4 O 4.652455 4.275788 4.806552 0.000000 5 N 5.444356 3.900458 5.645970 2.906982 0.000000 6 N 5.966319 5.223292 6.253355 3.189700 1.360550 7 N 7.625626 5.319935 5.779359 4.617133 2.195795 8 N 2.563120 5.333033 7.434771 2.793381 4.494943 9 N 9.362890 12.799970 13.163414 9.058556 10.388530 10 C 7.237839 5.868535 6.277204 4.196396 2.097641 11 C 6.580858 4.009053 5.350602 3.897940 1.348545 12 C 4.071361 3.055186 5.864069 2.437354 1.456785 13 C 4.044172 2.904575 4.901126 1.417731 2.531096 14 C 2.860075 3.030440 5.911813 2.457426 3.878597 15 C 3.747370 3.791639 5.636596 3.015634 5.113717 16 C 1.748477 4.279860 7.191597 2.947176 4.315829 17 C 1.724379 6.405412 9.561128 4.995958 5.974863 18 C 2.553498 6.429803 8.807915 4.102663 5.450109 19 C 8.208874 11.687222 12.270256 8.028974 9.387236 20 C 3.997131 7.726163 9.501196 4.787345 6.205865 21 C 4.713072 8.840547 10.870476 6.119013 7.222559 22 C 6.088920 10.070032 11.663928 7.009812 8.154690 23 C 6.785577 10.327142 11.234396 6.814770 8.208379 24 C 6.317849 9.397794 9.916530 5.650514 7.330869 25 C 5.002150 8.069504 8.979904 4.507161 6.282867 26 C 5.291472 2.384757 3.640238 2.373172 3.042891 27 C 6.452507 3.634040 2.357082 2.659393 3.696840 28 C 7.622219 4.079050 1.361829 4.042522 4.707623 29 C 7.882120 3.624351 2.362032 4.965117 5.181224 30 C 6.968433 2.347594 3.619811 4.816978 4.733837 31 C 5.647112 1.367270 4.073989 3.704587 3.700583 32 H 8.033660 6.943512 6.927890 4.930921 3.138285 33 H 6.752020 3.386637 5.167947 4.371219 2.138994 34 H 4.117298 4.822234 5.735569 0.976348 3.347740 35 H 2.837630 2.325598 6.282524 3.370260 4.116490 36 H 2.451984 7.309422 10.638029 6.055171 6.882320 37 H 4.436546 8.866389 11.413865 6.625110 7.469541 38 H 6.779631 10.939523 12.716727 8.031174 9.007624 39 H 7.141211 9.823246 9.740671 5.831659 7.653628 40 H 4.952949 7.433486 7.960831 3.653387 5.764539 41 H 6.589502 4.525228 2.587814 2.259832 3.821265 42 H 8.914978 4.508337 2.605109 6.007000 6.147879 43 H 7.412335 2.555476 4.516859 5.786106 5.457737 44 H 4.095380 2.375013 6.221006 3.376394 2.074102 45 H 3.488927 3.901808 6.785927 2.714548 2.050082 46 H 4.245252 4.649246 5.507474 2.712539 5.289303 47 H 3.496322 4.356477 6.617250 3.994813 6.002673 48 H 4.637352 3.426493 4.935408 3.417226 5.305853 6 7 8 9 10 6 N 0.000000 7 N 2.259584 0.000000 8 N 4.614283 6.580838 0.000000 9 N 9.470018 11.602539 7.643038 0.000000 10 C 1.321756 1.361940 5.914684 10.312305 0.000000 11 C 2.208390 1.324490 5.784457 11.599982 2.099020 12 C 2.457324 3.617637 3.443311 10.171350 3.498444 13 C 3.366220 4.476307 3.013798 10.079666 4.370903 14 C 4.684271 5.950175 2.486914 10.070868 5.807627 15 C 5.858623 7.030819 3.179901 10.369672 6.915715 16 C 4.804440 6.497188 1.303470 8.903831 6.077286 17 C 6.117447 8.097246 2.309442 7.762882 7.430376 18 C 5.400863 7.503475 1.384360 6.866328 6.712429 19 C 8.535827 10.714130 6.503354 1.156913 9.454483 20 C 5.845573 8.069510 2.472133 5.393117 7.086284 21 C 6.772878 9.017624 3.748363 4.828742 7.971827 22 C 7.525683 9.782424 4.894429 3.506397 8.630489 23 C 7.469814 9.696580 5.107140 2.585123 8.494733 24 C 6.638791 8.820810 4.263566 3.506127 7.667067 25 C 5.777617 7.970499 2.879647 4.829930 6.923907 26 C 4.078337 4.433200 4.467409 11.407951 4.725944 27 C 4.459514 4.586417 5.213911 11.553894 4.877518 28 C 5.532045 5.156283 6.557503 12.859205 5.711664 29 C 6.218825 5.580930 7.245522 13.966286 6.362588 30 C 5.951863 5.449793 6.733656 13.856907 6.245705 31 C 4.948345 4.891014 5.414715 12.646557 5.472644 32 H 2.101654 2.154855 6.552777 10.086672 1.079595 33 H 3.237478 2.147162 6.254706 12.512023 3.155094 34 H 3.419493 5.194023 1.940324 8.207569 4.576657 35 H 5.121446 6.138852 3.324421 10.963309 6.176717 36 H 6.967476 8.964201 3.352320 7.721644 8.261872 37 H 7.124581 9.320654 4.092641 5.628121 8.340490 38 H 8.354820 10.597384 5.850703 3.492310 9.429430 39 H 6.898996 8.981872 4.897958 3.492052 7.820364 40 H 5.348153 7.437199 2.531884 5.638730 6.472993 41 H 4.266534 4.685326 4.954833 10.739603 4.711650 42 H 7.161129 6.304712 8.314327 14.960178 7.182767 43 H 6.739829 6.094976 7.496871 14.776848 6.996272 44 H 3.265660 3.955672 4.122668 11.082329 4.123088 45 H 2.534865 4.191440 2.839831 9.340224 3.762620 46 H 5.818446 7.131279 3.005861 9.646214 6.870404 47 H 6.746718 7.998355 3.468703 10.538869 7.861445 48 H 6.187830 7.030074 4.188734 11.334856 7.105407 11 12 13 14 15 11 C 0.000000 12 C 2.536570 0.000000 13 C 3.427091 1.562098 0.000000 14 C 4.824934 2.552193 1.575569 0.000000 15 C 5.950793 3.942412 2.589792 1.542410 0.000000 16 C 5.496790 2.990616 2.541388 1.510751 2.495334 17 C 7.255162 4.811006 4.842549 3.930446 4.699230 18 C 6.782013 4.448439 4.312245 3.686763 4.364645 19 C 10.630694 9.096287 9.000472 8.945579 9.275371 20 C 7.551179 5.456966 5.337043 4.952263 5.492040 21 C 8.563326 6.520663 6.595570 6.172683 6.781246 22 C 9.474430 7.611625 7.666905 7.371458 7.896079 23 C 9.492888 7.801931 7.699634 7.569604 7.948766 24 C 8.592138 6.941058 6.657188 6.618641 6.888468 25 C 7.581193 5.727577 5.394620 5.254252 5.580521 26 C 3.352034 2.539894 1.533032 2.558121 3.015588 27 C 3.808273 3.608026 2.544670 3.646674 3.699137 28 C 4.465924 4.750499 3.816517 4.789671 4.674682 29 C 4.752269 5.124865 4.369913 5.152381 5.100156 30 C 4.387204 4.436206 3.865147 4.447254 4.625160 31 C 3.685622 3.148845 2.576643 3.151192 3.608786 32 H 3.141473 4.484276 5.301862 6.722236 7.787494 33 H 1.078608 2.872479 3.619611 4.882646 5.943340 34 H 4.517967 2.714793 1.945882 2.477277 3.087733 35 H 4.901117 2.727801 2.171281 1.090599 2.151839 36 H 8.154359 5.756070 5.895044 4.963053 5.698736 37 H 8.796637 6.678734 6.893411 6.345269 7.060101 38 H 10.316798 8.476907 8.630152 8.301240 8.869586 39 H 8.845725 7.389007 6.989877 7.088092 7.227810 40 H 7.014156 5.223075 4.669319 4.629919 4.819172 41 H 4.117127 3.845018 2.737967 3.888751 3.871330 42 H 5.582646 6.171977 5.451798 6.200594 6.058649 43 H 5.014206 5.118071 4.713118 5.119664 5.325171 44 H 2.723641 1.088974 2.194244 2.799965 4.220822 45 H 3.307083 1.088401 2.179326 2.744373 4.206142 46 H 6.191382 4.281606 2.837276 2.184512 1.090939 47 H 6.879757 4.720264 3.532626 2.171404 1.091645 48 H 5.921808 4.257757 2.852078 2.182445 1.091055 16 17 18 19 20 16 C 0.000000 17 C 2.442278 0.000000 18 C 2.237437 1.371198 0.000000 19 C 7.756358 6.619535 5.709422 0.000000 20 C 3.607280 2.538907 1.473288 4.236204 0.000000 21 C 4.739215 3.027915 2.507933 3.719990 1.405181 22 C 5.995871 4.408251 3.781098 2.454097 2.428726 23 C 6.344551 5.216285 4.281220 1.428210 2.807995 24 C 5.556740 4.955280 3.773619 2.453545 2.429026 25 C 4.171172 3.775171 2.494960 3.720926 1.404300 26 C 3.892439 6.282640 5.800185 10.357566 6.815024 27 C 4.896401 7.267039 6.585741 10.569256 7.404707 28 C 6.148124 8.558282 7.934158 11.895709 8.778455 29 C 6.612280 9.035379 8.597617 12.963356 9.593848 30 C 5.910875 8.271827 8.019258 12.802136 9.155147 31 C 4.572486 6.912443 6.672490 11.570864 7.834327 32 H 6.874595 8.044100 7.244433 9.317071 7.419657 33 H 5.758398 7.652484 7.307377 11.512857 8.219336 34 H 2.434424 4.197163 3.192148 7.150363 3.813543 35 H 2.116956 4.265887 4.339200 9.824061 5.714401 36 H 3.498018 1.078056 2.214639 6.617775 2.944482 37 H 4.850849 2.736131 2.734548 4.581016 2.163971 38 H 6.881212 5.064770 4.650819 2.678237 3.408751 39 H 6.193406 5.893268 4.640057 2.677596 3.409220 40 H 3.794155 4.052875 2.698548 4.589895 2.153401 41 H 4.911548 7.160048 6.302562 9.798002 6.933531 42 H 7.673862 10.099933 9.670065 13.973448 10.658865 43 H 6.558334 8.838674 8.726252 13.703693 9.937876 44 H 3.373809 5.128579 5.039178 9.989195 6.190703 45 H 2.583479 3.957016 3.609348 8.253314 4.579944 46 H 2.786092 4.828437 4.212361 8.589199 5.103141 47 H 2.698689 4.506660 4.405741 9.436007 5.586539 48 H 3.448892 5.730478 5.420904 10.256472 6.541277 21 22 23 24 25 21 C 0.000000 22 C 1.385680 0.000000 23 C 2.414461 1.404256 0.000000 24 C 2.790490 2.427980 1.402712 0.000000 25 C 2.415634 2.790707 2.414620 1.387283 0.000000 26 C 8.103949 9.148078 9.096795 7.974090 6.757425 27 C 8.750437 9.659513 9.408157 8.173702 7.085030 28 C 10.128954 11.037239 10.759156 9.501209 8.437769 29 C 10.912036 11.919609 11.764474 10.557383 9.412394 30 C 10.410774 11.519730 11.527273 10.412699 9.176581 31 C 9.063589 10.197004 10.267513 9.206088 7.937476 32 H 8.214232 8.717119 8.490012 7.719018 7.153287 33 H 9.260599 10.253643 10.325492 9.405516 8.316791 34 H 5.155025 6.052801 5.897306 4.770042 3.571544 35 H 6.824713 8.095844 8.424358 7.560577 6.182229 36 H 2.926569 4.252117 5.286349 5.303236 4.306380 37 H 1.082562 2.128986 3.388441 3.872885 3.403257 38 H 2.144457 1.082641 2.159718 3.409503 3.873335 39 H 3.873302 3.409747 2.158198 1.082813 2.146226 40 H 3.396987 3.872242 3.393344 2.138891 1.081544 41 H 8.293529 9.088029 8.707653 7.424339 6.437653 42 H 11.984466 12.980275 12.794885 11.566634 10.444400 43 H 11.150134 12.311436 12.399865 11.328574 10.059207 44 H 7.177725 8.349367 8.663023 7.869708 6.616039 45 H 5.543665 6.650901 6.943281 6.204288 5.001667 46 H 6.455622 7.441855 7.325835 6.172192 4.945539 47 H 6.776221 7.931517 8.095050 7.136938 5.829136 48 H 7.846407 8.948572 8.952132 7.840019 6.559411 26 27 28 29 30 26 C 0.000000 27 C 1.398756 0.000000 28 C 2.408996 1.384172 0.000000 29 C 2.836955 2.433314 1.383993 0.000000 30 C 2.450504 2.787891 2.376480 1.392293 0.000000 31 C 1.396175 2.376579 2.712209 2.395144 1.384448 32 H 5.698713 5.714276 6.520347 7.256473 7.244152 33 H 3.194278 3.752059 4.165430 4.144887 3.633711 34 H 3.209014 3.611725 4.992790 5.888399 5.652612 35 H 2.795192 4.078830 5.038382 5.108109 4.151721 36 H 7.331325 8.339161 9.625744 10.072344 9.263618 37 H 8.417645 9.205143 10.573013 11.245857 10.621059 38 H 10.130220 10.686821 12.068017 12.923058 12.478034 39 H 8.185703 8.200782 9.472491 10.618165 10.615103 40 H 5.927152 6.139816 7.468903 8.489632 8.344000 41 H 2.150587 1.080241 2.142768 3.403404 3.867937 42 H 3.918931 3.408650 2.149393 1.082148 2.163931 43 H 3.415811 3.869825 3.372639 2.162189 1.082437 44 H 2.785061 4.039400 4.987661 5.064605 4.129630 45 H 3.477998 4.496949 5.725751 6.171243 5.475380 46 H 3.353128 3.696287 4.752420 5.440185 5.211782 47 H 4.020175 4.761044 5.657766 5.961517 5.386761 48 H 2.681651 3.236301 3.954119 4.237291 3.821385 31 32 33 34 35 31 C 0.000000 32 H 6.510524 0.000000 33 H 3.116090 4.167983 0.000000 34 H 4.456387 5.223545 5.068674 0.000000 35 H 2.877966 7.161983 4.759364 3.480074 0.000000 36 H 7.905330 8.825934 8.557402 5.237515 5.203679 37 H 9.248912 8.640474 9.433268 5.687937 6.845397 38 H 11.138241 9.472972 11.101338 7.077088 8.963611 39 H 9.486676 7.793778 9.682341 5.048367 8.092836 40 H 7.164393 6.767926 7.711395 2.774952 5.640939 41 H 3.365715 5.410998 4.322779 3.168668 4.555448 42 H 3.387457 8.031715 4.911928 6.938714 6.114196 43 H 2.136501 8.013194 4.115963 6.575876 4.622500 44 H 2.877205 5.156945 2.693726 3.679167 2.528570 45 H 4.147561 4.611732 3.798156 2.595127 3.021392 46 H 4.247406 7.641657 6.332401 2.688063 3.065870 47 H 4.413348 8.734014 6.836225 3.896513 2.494897 48 H 3.040168 8.019443 5.756008 3.760846 2.478216 36 37 38 39 40 36 H 0.000000 37 H 2.291159 0.000000 38 H 4.702517 2.449114 0.000000 39 H 6.317900 4.955678 4.305333 0.000000 40 H 4.785778 4.301216 4.954875 2.464866 0.000000 41 H 8.233633 8.856504 10.135666 7.351654 5.449991 42 H 11.133466 12.325355 13.989660 11.585109 9.501262 43 H 9.781958 11.279649 13.240237 11.581763 9.266511 44 H 6.004694 7.195815 9.162358 8.378481 6.159090 45 H 4.849550 5.654825 7.474135 6.761901 4.667162 46 H 5.840542 6.890430 8.461156 6.397333 4.080384 47 H 5.399775 6.958726 8.852104 7.556666 5.189734 48 H 6.726203 8.127920 9.933067 8.102665 5.730928 41 42 43 44 45 41 H 0.000000 42 H 4.287182 0.000000 43 H 4.949999 2.519206 0.000000 44 H 4.515503 6.065824 4.609943 0.000000 45 H 4.564505 7.229653 6.133734 1.764871 0.000000 46 H 3.564640 6.386719 6.033222 4.792742 4.463288 47 H 4.952113 6.869985 5.950029 4.879753 4.843375 48 H 3.622305 5.129126 4.499764 4.410569 4.757841 46 47 48 46 H 0.000000 47 H 1.770418 0.000000 48 H 1.772737 1.766875 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): 0.2256425 0.0704151 0.0648516 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 3100.3586072538 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ 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-111028.chk" B after Tr= -0.007454 -0.001336 0.002547 Rot= 1.000000 0.000078 -0.000097 0.000175 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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 39. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2284 269. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 39. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-15 for 2321 2118. Error on total polarization charges = 0.02260 SCF Done: E(RB3LYP) = -1795.82748705 A.U. after 11 cycles NFock= 11 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 -0.000088927 0.000012234 0.000044062 2 9 0.000025840 0.000005712 -0.000017093 3 9 0.000043431 -0.000015755 -0.000025837 4 8 0.000055650 -0.000006127 -0.000068803 5 7 0.000005989 0.000185726 0.000028488 6 7 0.000029962 -0.000034765 0.000046753 7 7 0.000061259 0.000062938 -0.000055102 8 7 -0.000128378 0.000099709 -0.000031845 9 7 0.000005851 0.000022475 0.000007868 10 6 -0.000106377 -0.000065235 0.000011195 11 6 0.000031921 -0.000117612 0.000004320 12 6 -0.000042783 -0.000131317 -0.000038508 13 6 -0.000080629 0.000077067 -0.000095063 14 6 -0.000024429 -0.000004216 0.000006562 15 6 -0.000007295 0.000005795 0.000016725 16 6 0.000280580 -0.000111897 -0.000030079 17 6 0.000001291 0.000034847 -0.000072871 18 6 0.000024491 -0.000068241 0.000087369 19 6 0.000006756 -0.000058410 -0.000005630 20 6 0.000005424 0.000014363 -0.000031885 21 6 0.000002908 -0.000025538 -0.000046889 22 6 0.000044398 -0.000005709 -0.000032382 23 6 -0.000013662 0.000020845 0.000025992 24 6 -0.000003864 -0.000000119 0.000026957 25 6 -0.000037872 0.000043013 0.000030527 26 6 -0.000038721 -0.000016881 0.000034354 27 6 0.000020844 0.000008498 -0.000022120 28 6 -0.000065913 0.000005501 0.000085722 29 6 0.000020349 0.000006776 -0.000032056 30 6 0.000016875 -0.000001687 -0.000018739 31 6 -0.000028852 -0.000017553 0.000067702 32 1 0.000000897 0.000011542 -0.000010932 33 1 -0.000006812 0.000028146 0.000015047 34 1 -0.000022478 -0.000016310 0.000056389 35 1 0.000017750 0.000049875 0.000009358 36 1 0.000003015 0.000016368 -0.000005406 37 1 -0.000005224 -0.000009796 0.000009918 38 1 0.000014733 -0.000003946 -0.000006842 39 1 -0.000009585 0.000002874 0.000008898 40 1 -0.000001803 -0.000002025 -0.000000567 41 1 0.000008118 -0.000007767 -0.000010959 42 1 -0.000013289 0.000004764 0.000005042 43 1 -0.000001150 0.000002914 -0.000002627 44 1 -0.000012970 0.000030601 0.000004326 45 1 0.000037474 -0.000011979 0.000019373 46 1 0.000000632 -0.000001939 0.000000433 47 1 -0.000017381 -0.000016914 -0.000001828 48 1 -0.000008047 -0.000000847 0.000010680 ------------------------------------------------------------------- Cartesian Forces: Max 0.000280580 RMS 0.000048533 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000118817 RMS 0.000025265 Search for a local minimum. Step number 12 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 DE= -2.11D-06 DEPred=-1.27D-06 R= 1.67D+00 TightC=F SS= 1.41D+00 RLast= 2.27D-02 DXNew= 7.1352D-01 6.8144D-02 Trust test= 1.67D+00 RLast= 2.27D-02 DXMaxT set to 4.24D-01 ITU= 1 1 1 1 0 1 0 1 0 -1 1 0 Eigenvalues --- 0.00081 0.00231 0.00289 0.00536 0.00707 Eigenvalues --- 0.00820 0.00982 0.01256 0.01525 0.01585 Eigenvalues --- 0.01762 0.01843 0.02009 0.02040 0.02055 Eigenvalues --- 0.02113 0.02119 0.02141 0.02155 0.02158 Eigenvalues --- 0.02161 0.02180 0.02188 0.02193 0.02202 Eigenvalues --- 0.02228 0.02236 0.02256 0.02271 0.02284 Eigenvalues --- 0.02335 0.02419 0.02474 0.02508 0.02715 Eigenvalues --- 0.03499 0.04253 0.04347 0.04682 0.05104 Eigenvalues --- 0.05390 0.05458 0.05593 0.05801 0.06074 Eigenvalues --- 0.06908 0.08134 0.08570 0.09729 0.12826 Eigenvalues --- 0.15700 0.15875 0.15952 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16004 Eigenvalues --- 0.16022 0.16091 0.16133 0.16731 0.18013 Eigenvalues --- 0.18156 0.19285 0.20660 0.21968 0.22047 Eigenvalues --- 0.22387 0.22803 0.22930 0.23596 0.23693 Eigenvalues --- 0.24225 0.24492 0.24669 0.24968 0.24993 Eigenvalues --- 0.25027 0.25043 0.25373 0.25706 0.26631 Eigenvalues --- 0.26907 0.27623 0.28366 0.28976 0.29470 Eigenvalues --- 0.30268 0.32065 0.33613 0.34584 0.34705 Eigenvalues --- 0.34758 0.34862 0.35066 0.35305 0.35472 Eigenvalues --- 0.35616 0.35647 0.35666 0.35692 0.35766 Eigenvalues --- 0.35845 0.35940 0.36149 0.36257 0.36487 Eigenvalues --- 0.36972 0.37837 0.41174 0.41449 0.42172 Eigenvalues --- 0.42606 0.42795 0.43556 0.45187 0.46018 Eigenvalues --- 0.46342 0.46410 0.46679 0.46957 0.47210 Eigenvalues --- 0.47872 0.48238 0.48900 0.49664 0.51005 Eigenvalues --- 0.51351 0.52941 0.53226 0.54129 0.59212 Eigenvalues --- 0.63345 0.65489 1.31416 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-4.27867530D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.90159 -0.20734 -0.35334 -0.69602 -0.21662 RFO-DIIS coefs: 0.03584 0.39586 0.25903 -0.09022 -0.02878 Iteration 1 RMS(Cart)= 0.01045060 RMS(Int)= 0.00004050 Iteration 2 RMS(Cart)= 0.00006769 RMS(Int)= 0.00000125 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000125 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30414 0.00007 0.00081 -0.00011 0.00071 3.30485 R2 3.25860 -0.00003 -0.00018 -0.00005 -0.00023 3.25837 R3 2.58377 -0.00003 0.00006 -0.00007 -0.00000 2.58376 R4 2.57348 0.00005 -0.00048 0.00023 -0.00025 2.57323 R5 2.67912 0.00004 0.00026 -0.00031 -0.00005 2.67907 R6 1.84503 0.00006 -0.00018 0.00013 -0.00004 1.84499 R7 2.57107 0.00000 -0.00040 0.00040 -0.00000 2.57107 R8 2.54838 -0.00004 0.00040 -0.00036 0.00004 2.54842 R9 2.75293 0.00005 0.00014 0.00005 0.00019 2.75311 R10 2.49776 -0.00004 -0.00023 0.00007 -0.00017 2.49759 R11 2.57369 0.00003 0.00047 -0.00019 0.00028 2.57398 R12 2.50292 0.00001 -0.00049 0.00045 -0.00004 2.50288 R13 2.46320 -0.00011 -0.00026 -0.00004 -0.00030 2.46291 R14 2.61606 0.00004 0.00006 0.00014 0.00020 2.61626 R15 2.18625 -0.00000 0.00027 -0.00014 0.00013 2.18638 R16 2.04014 -0.00000 -0.00017 0.00015 -0.00002 2.04012 R17 2.03827 0.00000 -0.00010 0.00008 -0.00002 2.03825 R18 2.95194 -0.00002 -0.00005 0.00010 0.00005 2.95199 R19 2.05786 0.00003 -0.00016 0.00012 -0.00004 2.05782 R20 2.05678 0.00002 -0.00015 0.00009 -0.00006 2.05672 R21 2.97739 -0.00005 0.00089 -0.00051 0.00038 2.97777 R22 2.89701 -0.00007 -0.00021 -0.00011 -0.00032 2.89669 R23 2.91473 0.00000 -0.00005 -0.00005 -0.00011 2.91463 R24 2.85491 -0.00002 -0.00038 0.00039 0.00001 2.85492 R25 2.06093 0.00001 -0.00017 0.00009 -0.00008 2.06085 R26 2.06158 0.00000 -0.00007 0.00003 -0.00004 2.06154 R27 2.06291 0.00002 0.00000 0.00005 0.00005 2.06296 R28 2.06180 -0.00001 -0.00013 0.00009 -0.00004 2.06176 R29 2.59119 0.00000 0.00005 -0.00003 0.00002 2.59121 R30 2.03723 -0.00001 -0.00009 0.00002 -0.00006 2.03717 R31 2.78411 -0.00001 0.00025 -0.00015 0.00010 2.78421 R32 2.69893 0.00003 -0.00033 0.00018 -0.00014 2.69878 R33 2.65541 -0.00002 0.00022 -0.00008 0.00014 2.65554 R34 2.65374 -0.00005 0.00019 -0.00013 0.00007 2.65381 R35 2.61855 0.00003 0.00013 -0.00010 0.00003 2.61858 R36 2.04575 0.00001 -0.00012 0.00007 -0.00005 2.04569 R37 2.65366 -0.00005 0.00011 -0.00010 0.00000 2.65366 R38 2.04589 -0.00001 -0.00011 0.00005 -0.00007 2.04583 R39 2.65074 -0.00003 0.00005 -0.00008 -0.00003 2.65071 R40 2.62159 0.00003 0.00015 -0.00007 0.00007 2.62166 R41 2.04622 -0.00001 -0.00010 0.00004 -0.00007 2.04615 R42 2.04382 -0.00000 -0.00008 0.00002 -0.00006 2.04376 R43 2.64326 0.00002 0.00006 0.00001 0.00008 2.64334 R44 2.63839 -0.00002 -0.00042 0.00017 -0.00025 2.63814 R45 2.61571 -0.00004 -0.00002 -0.00005 -0.00007 2.61564 R46 2.04136 0.00001 0.00011 -0.00005 0.00007 2.04143 R47 2.61537 0.00000 0.00034 -0.00013 0.00021 2.61557 R48 2.63105 0.00000 -0.00029 0.00011 -0.00019 2.63087 R49 2.04496 -0.00000 0.00012 -0.00007 0.00005 2.04501 R50 2.61623 0.00003 0.00020 -0.00002 0.00017 2.61640 R51 2.04551 0.00000 -0.00007 0.00005 -0.00003 2.04548 A1 1.55986 -0.00002 -0.00051 0.00036 -0.00015 1.55971 A2 1.87273 -0.00003 0.00141 -0.00174 -0.00033 1.87240 A3 1.90605 0.00003 0.00074 -0.00072 0.00003 1.90608 A4 2.11877 -0.00008 -0.00108 0.00069 -0.00039 2.11838 A5 2.25829 0.00005 0.00035 0.00003 0.00038 2.25867 A6 1.79566 -0.00005 -0.00135 0.00131 -0.00004 1.79562 A7 1.79347 -0.00006 -0.00115 0.00099 -0.00016 1.79331 A8 1.96636 0.00004 -0.00000 0.00025 0.00025 1.96661 A9 2.00170 0.00006 0.00157 -0.00146 0.00011 2.00181 A10 2.12602 -0.00001 -0.00071 0.00083 0.00012 2.12614 A11 2.15545 -0.00005 -0.00086 0.00062 -0.00024 2.15521 A12 1.92788 0.00002 0.00020 -0.00013 0.00007 1.92795 A13 2.15041 0.00000 -0.00069 0.00021 -0.00048 2.14993 A14 2.20484 -0.00002 0.00049 -0.00008 0.00040 2.20525 A15 1.98797 0.00004 -0.00006 0.00007 0.00002 1.98798 A16 1.88939 -0.00001 0.00052 -0.00029 0.00022 1.88961 A17 1.85725 -0.00004 -0.00023 -0.00010 -0.00033 1.85692 A18 1.92772 0.00000 0.00015 -0.00008 0.00008 1.92780 A19 1.90790 -0.00000 -0.00028 0.00027 -0.00001 1.90789 A20 1.89018 0.00001 -0.00012 0.00014 0.00001 1.89019 A21 1.91403 0.00001 -0.00003 0.00019 0.00016 1.91419 A22 1.92430 -0.00000 -0.00016 -0.00021 -0.00037 1.92392 A23 1.86772 -0.00003 0.00042 -0.00051 -0.00009 1.86762 A24 1.89995 -0.00005 -0.00034 0.00023 -0.00011 1.89984 A25 1.92489 0.00003 -0.00046 0.00046 0.00000 1.92490 A26 1.93292 0.00004 0.00058 -0.00017 0.00041 1.93333 A27 1.96029 0.00004 0.00013 -0.00013 -0.00000 1.96029 A28 1.93458 -0.00003 -0.00153 0.00128 -0.00025 1.93433 A29 1.87904 -0.00002 0.00101 -0.00096 0.00005 1.87909 A30 1.91333 -0.00001 0.00055 -0.00016 0.00039 1.91371 A31 1.89195 0.00000 0.00015 -0.00016 -0.00001 1.89194 A32 1.88223 0.00001 -0.00028 0.00010 -0.00019 1.88204 A33 1.93632 -0.00000 0.00083 -0.00049 0.00035 1.93667 A34 1.91750 0.00001 -0.00043 0.00031 -0.00011 1.91738 A35 1.93333 -0.00000 -0.00043 0.00016 -0.00027 1.93306 A36 1.89225 -0.00001 -0.00001 0.00003 0.00002 1.89227 A37 1.89665 0.00000 0.00028 -0.00011 0.00017 1.89681 A38 1.88657 -0.00001 -0.00026 0.00011 -0.00016 1.88641 A39 1.97995 -0.00000 0.00024 -0.00038 -0.00014 1.97981 A40 2.13846 -0.00012 -0.00114 0.00001 -0.00113 2.13733 A41 2.16451 0.00012 0.00093 0.00034 0.00127 2.16578 A42 1.93098 0.00003 0.00059 -0.00025 0.00033 1.93131 A43 2.09986 -0.00002 -0.00031 0.00003 -0.00028 2.09958 A44 2.25221 -0.00001 -0.00026 0.00023 -0.00003 2.25218 A45 1.98758 -0.00005 -0.00030 0.00001 -0.00029 1.98729 A46 2.09011 0.00000 0.00014 -0.00011 0.00003 2.09014 A47 2.20538 0.00005 0.00017 0.00011 0.00027 2.20565 A48 2.11527 0.00003 0.00027 0.00001 0.00028 2.11555 A49 2.09810 0.00001 -0.00002 0.00002 0.00000 2.09810 A50 2.06982 -0.00004 -0.00025 -0.00003 -0.00029 2.06953 A51 2.11136 0.00001 0.00013 -0.00002 0.00011 2.11148 A52 2.10014 0.00000 0.00006 0.00015 0.00021 2.10034 A53 2.07162 -0.00002 -0.00018 -0.00013 -0.00031 2.07131 A54 2.09194 0.00002 -0.00009 0.00014 0.00005 2.09199 A55 2.09682 0.00000 -0.00005 0.00001 -0.00004 2.09678 A56 2.09441 -0.00002 0.00015 -0.00015 -0.00001 2.09440 A57 2.09592 0.00002 -0.00010 0.00009 -0.00002 2.09591 A58 2.09703 0.00002 -0.00005 0.00011 0.00006 2.09708 A59 2.09023 -0.00004 0.00016 -0.00020 -0.00004 2.09019 A60 2.09210 0.00002 -0.00020 0.00014 -0.00006 2.09204 A61 2.09396 -0.00001 0.00023 -0.00012 0.00011 2.09407 A62 2.09712 -0.00000 -0.00003 -0.00002 -0.00005 2.09707 A63 2.11089 0.00002 0.00025 -0.00002 0.00023 2.11112 A64 2.08550 -0.00001 -0.00023 0.00014 -0.00009 2.08541 A65 2.08677 -0.00001 -0.00002 -0.00012 -0.00014 2.08664 A66 2.10095 -0.00004 -0.00010 -0.00001 -0.00012 2.10083 A67 2.14902 0.00003 0.00017 -0.00001 0.00015 2.14917 A68 2.03318 0.00001 -0.00007 0.00003 -0.00004 2.03314 A69 2.09281 0.00000 0.00041 -0.00019 0.00022 2.09304 A70 2.09080 0.00001 0.00015 -0.00003 0.00012 2.09092 A71 2.09956 -0.00001 -0.00056 0.00022 -0.00034 2.09922 A72 2.06412 -0.00001 0.00015 -0.00007 0.00008 2.06420 A73 2.07139 -0.00001 0.00043 -0.00023 0.00020 2.07159 A74 2.14767 0.00002 -0.00059 0.00031 -0.00028 2.14739 A75 2.05493 -0.00002 0.00024 -0.00016 0.00008 2.05501 A76 2.10822 0.00002 -0.00015 0.00016 0.00000 2.10822 A77 2.12003 -0.00000 -0.00009 0.00000 -0.00009 2.11995 A78 2.08066 0.00001 0.00005 0.00002 0.00007 2.08073 A79 2.11670 -0.00001 -0.00015 0.00003 -0.00012 2.11658 A80 2.08582 -0.00000 0.00011 -0.00005 0.00005 2.08587 A81 2.08215 0.00002 0.00018 -0.00002 0.00015 2.08231 A82 2.04392 -0.00000 -0.00013 0.00003 -0.00010 2.04382 A83 2.15711 -0.00002 -0.00005 -0.00001 -0.00006 2.15706 A84 3.14168 -0.00002 -0.00045 0.00019 -0.00026 3.14143 A85 3.14270 -0.00004 0.00085 -0.00087 -0.00003 3.14267 D1 -0.00064 -0.00001 -0.00054 0.00039 -0.00015 -0.00079 D2 3.11706 -0.00000 0.00019 -0.00068 -0.00048 3.11658 D3 0.00591 0.00001 -0.00024 0.00019 -0.00004 0.00587 D4 -3.11908 -0.00001 -0.00112 -0.00032 -0.00144 -3.12052 D5 1.33062 -0.00003 -0.00322 0.00036 -0.00285 1.32777 D6 -0.76118 0.00002 -0.00268 0.00009 -0.00258 -0.76377 D7 -2.86460 -0.00001 -0.00354 0.00073 -0.00281 -2.86741 D8 -0.00473 0.00001 0.00041 -0.00005 0.00036 -0.00437 D9 -3.13440 -0.00001 -0.00126 -0.00028 -0.00154 -3.13594 D10 0.00471 -0.00000 -0.00030 -0.00005 -0.00034 0.00437 D11 -3.12686 0.00001 0.00067 -0.00021 0.00046 -3.12640 D12 3.13313 0.00002 0.00155 0.00021 0.00175 3.13488 D13 0.00156 0.00003 0.00251 0.00004 0.00255 0.00411 D14 -1.60443 0.00001 0.00195 -0.00097 0.00098 -1.60345 D15 2.52728 -0.00001 0.00140 -0.00070 0.00070 2.52798 D16 0.49887 -0.00000 0.00141 -0.00066 0.00075 0.49962 D17 1.55173 -0.00002 -0.00009 -0.00125 -0.00134 1.55039 D18 -0.59974 -0.00004 -0.00064 -0.00098 -0.00161 -0.60136 D19 -2.62816 -0.00003 -0.00063 -0.00094 -0.00157 -2.62973 D20 0.00337 -0.00001 -0.00039 0.00012 -0.00027 0.00310 D21 3.13773 -0.00000 0.00034 -0.00048 -0.00014 3.13759 D22 -0.00068 0.00001 0.00022 -0.00015 0.00008 -0.00060 D23 -3.13489 0.00000 -0.00052 0.00047 -0.00006 -3.13495 D24 -0.00246 -0.00000 0.00005 0.00011 0.00016 -0.00229 D25 3.12873 -0.00001 -0.00095 0.00028 -0.00068 3.12805 D26 -0.00484 0.00001 0.00116 -0.00086 0.00030 -0.00454 D27 -3.12213 0.00001 0.00045 0.00023 0.00068 -3.12145 D28 0.00965 -0.00001 -0.00137 0.00103 -0.00034 0.00931 D29 3.13612 0.00000 -0.00098 0.00126 0.00028 3.13641 D30 0.96679 -0.00002 -0.00119 -0.00105 -0.00224 0.96456 D31 3.07342 -0.00005 -0.00162 -0.00105 -0.00267 3.07075 D32 -1.08579 -0.00001 -0.00141 -0.00082 -0.00223 -1.08802 D33 3.09727 -0.00000 -0.00044 -0.00144 -0.00188 3.09539 D34 -1.07929 -0.00003 -0.00086 -0.00144 -0.00231 -1.08160 D35 1.04469 0.00001 -0.00066 -0.00121 -0.00187 1.04282 D36 -1.10786 0.00001 -0.00067 -0.00115 -0.00182 -1.10969 D37 0.99876 -0.00002 -0.00110 -0.00115 -0.00225 0.99651 D38 3.12274 0.00002 -0.00089 -0.00092 -0.00181 3.12093 D39 -1.09328 0.00001 -0.00017 -0.00003 -0.00020 -1.09348 D40 1.05362 0.00001 -0.00049 0.00061 0.00011 1.05373 D41 3.10841 -0.00001 -0.00109 0.00086 -0.00022 3.10819 D42 3.08961 0.00003 0.00018 -0.00028 -0.00010 3.08951 D43 -1.04668 0.00002 -0.00014 0.00035 0.00021 -1.04646 D44 1.00811 0.00001 -0.00074 0.00061 -0.00012 1.00799 D45 0.97052 -0.00000 0.00061 -0.00090 -0.00029 0.97023 D46 3.11743 -0.00001 0.00028 -0.00026 0.00002 3.11744 D47 -1.11097 -0.00002 -0.00031 -0.00001 -0.00032 -1.11129 D48 -0.01657 -0.00000 -0.00014 0.00016 0.00002 -0.01655 D49 3.13435 0.00000 0.00116 -0.00056 0.00060 3.13495 D50 2.06438 0.00001 -0.00018 0.00035 0.00017 2.06455 D51 -1.06788 0.00002 0.00112 -0.00037 0.00074 -1.06714 D52 -2.11448 -0.00000 -0.00053 0.00083 0.00030 -2.11419 D53 1.03643 0.00000 0.00077 0.00011 0.00088 1.03731 D54 1.03492 -0.00001 0.00044 -0.00009 0.00036 1.03527 D55 3.12698 -0.00001 0.00069 -0.00016 0.00053 3.12750 D56 -1.07310 -0.00001 -0.00018 0.00028 0.00009 -1.07301 D57 -1.12389 0.00001 0.00192 -0.00152 0.00040 -1.12349 D58 0.96817 0.00001 0.00217 -0.00159 0.00057 0.96875 D59 3.05128 0.00001 0.00130 -0.00116 0.00014 3.05141 D60 3.10884 -0.00000 0.00187 -0.00146 0.00041 3.10926 D61 -1.08228 -0.00000 0.00212 -0.00153 0.00058 -1.08169 D62 1.00082 -0.00000 0.00125 -0.00110 0.00015 1.00097 D63 2.31628 0.00000 0.00396 0.00019 0.00415 2.32043 D64 -0.85176 0.00001 0.00475 -0.00099 0.00376 -0.84800 D65 -1.79309 0.00003 0.00344 0.00080 0.00424 -1.78885 D66 1.32205 0.00004 0.00424 -0.00039 0.00385 1.32591 D67 0.26343 0.00003 0.00376 0.00058 0.00434 0.26777 D68 -2.90461 0.00004 0.00456 -0.00061 0.00395 -2.90066 D69 -0.00992 -0.00000 0.00093 -0.00071 0.00022 -0.00970 D70 -3.13521 -0.00001 0.00051 -0.00096 -0.00045 -3.13566 D71 3.11322 0.00001 0.00191 -0.00014 0.00177 3.11499 D72 -0.01207 0.00000 0.00148 -0.00039 0.00110 -0.01097 D73 2.92152 0.00003 0.01203 0.00063 0.01266 2.93417 D74 -0.22371 0.00003 0.01186 0.00092 0.01278 -0.21093 D75 -0.23724 0.00004 0.01247 0.00089 0.01336 -0.22388 D76 2.90071 0.00004 0.01230 0.00119 0.01349 2.91420 D77 3.13052 0.00001 0.00033 0.00034 0.00067 3.13119 D78 -0.02343 0.00001 0.00147 0.00003 0.00150 -0.02193 D79 -0.00749 0.00000 0.00050 0.00005 0.00055 -0.00694 D80 3.12174 0.00000 0.00164 -0.00026 0.00137 3.12311 D81 -3.13232 -0.00001 -0.00014 -0.00034 -0.00047 -3.13279 D82 0.00168 -0.00000 -0.00001 -0.00031 -0.00032 0.00136 D83 0.00574 -0.00000 -0.00030 -0.00005 -0.00035 0.00538 D84 3.13973 -0.00000 -0.00017 -0.00002 -0.00020 3.13953 D85 0.00454 -0.00000 -0.00033 -0.00005 -0.00038 0.00417 D86 3.13909 -0.00000 0.00012 -0.00008 0.00004 3.13913 D87 -3.12489 -0.00000 -0.00145 0.00025 -0.00119 -3.12608 D88 0.00966 -0.00000 -0.00100 0.00022 -0.00077 0.00889 D89 3.13995 0.00000 -0.00011 0.00016 0.00005 3.14000 D90 0.00028 0.00000 -0.00005 0.00005 -0.00000 0.00028 D91 0.00539 0.00000 -0.00056 0.00019 -0.00037 0.00502 D92 -3.13428 0.00000 -0.00050 0.00008 -0.00042 -3.13470 D93 3.14151 -0.00000 0.00031 -0.00016 0.00014 -3.14153 D94 0.00252 -0.00000 0.00013 -0.00012 0.00001 0.00252 D95 -0.00201 -0.00000 0.00025 -0.00005 0.00019 -0.00181 D96 -3.14100 -0.00000 0.00007 -0.00001 0.00006 -3.14094 D97 -0.00106 0.00000 -0.00007 0.00005 -0.00001 -0.00108 D98 -3.13505 -0.00000 -0.00019 0.00002 -0.00017 -3.13522 D99 3.13793 0.00000 0.00010 0.00001 0.00012 3.13805 D100 0.00394 -0.00000 -0.00002 -0.00001 -0.00004 0.00390 D101 -3.13357 0.00001 0.00075 -0.00019 0.00056 -3.13301 D102 0.01083 0.00001 0.00127 -0.00050 0.00077 0.01160 D103 -0.00070 -0.00000 -0.00046 0.00048 0.00002 -0.00068 D104 -3.13948 0.00000 0.00006 0.00017 0.00023 -3.13925 D105 -0.00614 0.00000 -0.00096 0.00052 -0.00044 -0.00657 D106 3.13503 -0.00001 -0.00070 0.00011 -0.00059 3.13444 D107 -3.13874 0.00001 0.00029 -0.00017 0.00012 -3.13862 D108 0.00243 -0.00000 0.00055 -0.00058 -0.00003 0.00240 D109 3.14059 -0.00000 0.00023 -0.00025 -0.00003 3.14057 D110 -0.00126 0.00000 -0.00008 0.00007 -0.00001 -0.00127 D111 -0.00382 -0.00000 -0.00029 0.00005 -0.00024 -0.00406 D112 3.13751 0.00000 -0.00059 0.00037 -0.00022 3.13729 D113 -3.14031 0.00000 0.00024 -0.00022 0.00002 -3.14028 D114 0.00118 0.00000 -0.00030 0.00027 -0.00003 0.00115 D115 0.00155 -0.00000 0.00055 -0.00054 0.00001 0.00155 D116 -3.14015 -0.00000 0.00001 -0.00005 -0.00005 -3.14019 D117 0.00014 0.00000 -0.00046 0.00044 -0.00002 0.00012 D118 -3.14093 -0.00000 -0.00064 0.00047 -0.00017 -3.14110 D119 -3.14135 0.00000 0.00009 -0.00005 0.00004 -3.14132 D120 0.00077 -0.00000 -0.00009 -0.00003 -0.00012 0.00065 D121 3.13900 -0.00001 0.00016 -0.00028 -0.00012 3.13888 D122 -0.00218 0.00000 -0.00009 0.00012 0.00003 -0.00214 D123 -0.00311 -0.00001 0.00034 -0.00031 0.00003 -0.00308 D124 3.13890 0.00000 0.00009 0.00009 0.00018 3.13908 Item Value Threshold Converged? Maximum Force 0.000119 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.066613 0.001800 NO RMS Displacement 0.010455 0.001200 NO Predicted change in Energy=-1.690671D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.932843 8.081891 6.768203 2 9 0 -1.988160 10.801746 2.724678 3 9 0 2.435670 9.270267 -0.048024 4 8 0 1.113019 8.453142 4.499424 5 7 0 1.105714 11.307019 5.047957 6 7 0 2.132944 11.118734 5.919990 7 7 0 2.603175 12.819870 4.508839 8 7 0 -0.481416 7.374435 6.523101 9 7 0 3.719609 4.015643 11.953388 10 6 0 3.002590 12.044727 5.555217 11 6 0 1.408029 12.327578 4.219886 12 6 0 -0.094726 10.483202 5.100754 13 6 0 -0.036536 9.220246 4.183261 14 6 0 -1.341044 8.365829 4.409714 15 6 0 -1.401137 7.132514 3.485497 16 6 0 -1.451997 7.926488 5.850913 17 6 0 -2.150465 7.349409 8.118911 18 6 0 -0.848753 7.042735 7.816074 19 6 0 2.950253 4.528479 11.257905 20 6 0 0.129425 6.402433 8.712689 21 6 0 -0.118790 6.276393 10.090092 22 6 0 0.799204 5.662370 10.926998 23 6 0 1.999898 5.160449 10.399413 24 6 0 2.262941 5.284199 9.027172 25 6 0 1.335569 5.899249 8.198705 26 6 0 0.092440 9.636409 2.713621 27 6 0 1.215774 9.262449 1.968704 28 6 0 1.327520 9.651917 0.645202 29 6 0 0.366530 10.408833 -0.002343 30 6 0 -0.757543 10.789480 0.725512 31 6 0 -0.868353 10.401497 2.049952 32 1 0 3.948006 12.168686 6.061498 33 1 0 0.742383 12.677399 3.446639 34 1 0 0.925696 7.979792 5.332527 35 1 0 -2.197201 9.004001 4.188251 36 1 0 -2.692773 7.179016 9.034882 37 1 0 -1.031525 6.669379 10.519460 38 1 0 0.595036 5.574677 11.986555 39 1 0 3.187338 4.897932 8.616444 40 1 0 1.540872 5.986679 7.140462 41 1 0 1.991562 8.667974 2.428867 42 1 0 0.490544 10.692125 -1.039392 43 1 0 -1.544301 11.381331 0.275664 44 1 0 -0.948070 11.106159 4.837040 45 1 0 -0.207263 10.170386 6.137108 46 1 0 -0.542934 6.479400 3.649913 47 1 0 -2.311022 6.563363 3.685305 48 1 0 -1.414251 7.435078 2.437334 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.963883 0.000000 3 F 8.757518 5.440917 0.000000 4 O 4.653405 4.275860 4.805870 0.000000 5 N 5.447076 3.901920 5.646784 2.906124 0.000000 6 N 5.966915 5.224365 6.255052 3.188046 1.360549 7 N 7.628936 5.323196 5.778646 4.613998 2.195851 8 N 2.563213 5.333363 7.435271 2.793045 4.490016 9 N 9.363527 12.798395 13.164098 9.057996 10.376974 10 C 7.239114 5.870651 6.278164 4.193407 2.097538 11 C 6.585055 4.012220 5.349603 3.895693 1.348568 12 C 4.074505 3.054882 5.863790 2.437497 1.456886 13 C 4.045537 2.904727 4.900825 1.417705 2.531216 14 C 2.859530 3.031798 5.912107 2.457254 3.878734 15 C 3.744810 3.792981 5.637096 3.015474 5.113909 16 C 1.748850 4.281113 7.191464 2.946726 4.314465 17 C 1.724255 6.406459 9.561442 4.996923 5.974624 18 C 2.553686 6.430453 8.808710 4.103409 5.446699 19 C 8.209444 11.685793 12.270835 8.028416 9.376267 20 C 3.997385 7.726215 9.502281 4.787950 6.199868 21 C 4.713137 8.844359 10.875199 6.124635 7.227014 22 C 6.089157 10.072767 11.668164 7.014314 8.155926 23 C 6.786195 10.326200 11.235189 6.814562 8.198657 24 C 6.318717 9.393435 9.913514 5.644911 7.310792 25 C 5.002959 8.065148 8.976777 4.500730 6.262908 26 C 5.292305 2.384749 3.640258 2.372929 3.044139 27 C 6.452901 3.634023 2.356990 2.658962 3.697861 28 C 7.622783 4.079223 1.361696 4.042042 4.708802 29 C 7.882945 3.624306 2.362151 4.964663 5.182534 30 C 6.969726 2.347601 3.619803 4.816626 4.735303 31 C 5.648414 1.367267 4.074035 3.704300 3.702018 32 H 8.034140 6.945572 6.929233 4.927728 3.138211 33 H 6.757127 3.390453 5.166086 4.369219 2.138731 34 H 4.118241 4.822329 5.735476 0.976325 3.344222 35 H 2.836830 2.327581 6.283345 3.370138 4.117309 36 H 2.451663 7.310221 10.638301 6.056223 6.882186 37 H 4.436455 8.874133 11.421812 6.634886 7.484173 38 H 6.779620 10.944291 12.723066 8.038097 9.014692 39 H 7.142142 9.815992 9.734235 5.821698 7.625198 40 H 4.954051 7.425503 7.953424 3.638898 5.733582 41 H 6.589620 4.525337 2.587466 2.259468 3.822161 42 H 8.915796 4.508238 2.605380 6.006580 6.149174 43 H 7.414001 2.555503 4.516806 5.785826 5.459201 44 H 4.100598 2.374137 6.219650 3.376473 2.074333 45 H 3.491257 3.900626 6.786101 2.715525 2.049900 46 H 4.243038 4.650528 5.507791 2.712841 5.289467 47 H 3.492398 4.357859 6.617867 3.994761 6.002764 48 H 4.634750 3.427301 4.936276 3.416981 5.306364 6 7 8 9 10 6 N 0.000000 7 N 2.259719 0.000000 8 N 4.606343 6.574551 0.000000 9 N 9.453745 11.583702 7.643174 0.000000 10 C 1.321668 1.362089 5.906499 10.291593 0.000000 11 C 2.208428 1.324470 5.780002 11.586143 2.098985 12 C 2.457144 3.617879 3.440499 10.165484 3.498323 13 C 3.365580 4.475642 3.013269 10.078264 4.369925 14 C 4.682736 5.950225 2.487615 10.071810 5.806344 15 C 5.857169 7.030488 3.182994 10.375071 6.914216 16 C 4.800730 6.495443 1.303313 8.903955 6.073769 17 C 6.114790 8.096645 2.309321 7.763696 7.427820 18 C 5.394387 7.498593 1.384464 6.866628 6.705537 19 C 8.520140 10.696613 6.503398 1.156982 9.434901 20 C 5.835816 8.060726 2.472289 5.393359 7.075322 21 C 6.775568 9.020896 3.749749 4.828683 7.973818 22 C 7.524686 9.781457 4.895453 3.506273 8.628176 23 C 7.455475 9.681403 5.107294 2.585116 8.477318 24 C 6.611602 8.793033 4.262740 3.506260 7.635855 25 C 5.750771 7.944617 2.878412 4.830038 6.894482 26 C 4.079429 4.434076 4.467434 11.407131 4.726906 27 C 4.460903 4.586111 5.214171 11.553877 4.878202 28 C 5.533864 5.156638 6.558115 12.859423 5.713112 29 C 6.220788 5.582692 7.246241 13.966228 6.364860 30 C 5.953647 5.452565 6.734301 13.856224 6.248223 31 C 4.949687 4.893482 5.414969 12.645417 5.474604 32 H 2.101637 2.154846 6.543524 10.061742 1.079582 33 H 3.237369 2.147350 6.251699 12.500187 3.155141 34 H 3.414017 5.188329 1.940074 8.207084 4.570205 35 H 5.120661 6.140623 3.324293 10.963107 6.176766 36 H 6.965018 8.963893 3.352213 7.722904 8.259563 37 H 7.139030 9.336335 4.095194 5.627765 8.355367 38 H 8.360917 10.603852 5.852111 3.492083 9.435039 39 H 6.861559 8.942638 4.896418 3.492412 7.777012 40 H 5.308304 7.399083 2.529160 5.638806 6.430363 41 H 4.267804 4.683866 4.954959 10.739964 4.711550 42 H 7.163272 6.306613 8.315231 14.960434 7.185316 43 H 6.741624 6.098420 7.497693 14.776039 6.999142 44 H 3.265821 3.956750 4.121448 11.077231 4.123640 45 H 2.534378 4.191609 2.835753 9.334361 3.762301 46 H 5.816957 7.130029 3.009997 9.653345 6.868317 47 H 6.744928 7.998214 3.472518 10.546117 7.859796 48 H 6.187148 7.030422 4.191342 11.340385 7.104825 11 12 13 14 15 11 C 0.000000 12 C 2.536912 0.000000 13 C 3.426897 1.562126 0.000000 14 C 4.825857 2.552277 1.575770 0.000000 15 C 5.951422 3.942446 2.589910 1.542353 0.000000 16 C 5.496325 2.990269 2.541339 1.510757 2.495631 17 C 7.255855 4.812067 4.843353 3.930193 4.698624 18 C 6.779026 4.447283 4.312607 3.687305 4.366588 19 C 10.617820 9.090716 8.999121 8.946407 9.280405 20 C 7.545028 5.454264 5.336978 4.953060 5.495378 21 C 8.567807 6.526202 6.600279 6.174653 6.782185 22 C 9.475284 7.614765 7.670394 7.373218 7.898023 23 C 9.481804 7.797111 7.698674 7.570526 7.953510 24 C 8.570301 6.928563 6.651582 6.618616 6.895789 25 C 7.560400 5.714513 5.388458 5.254020 5.587918 26 C 3.352909 2.539782 1.532862 2.558511 3.015966 27 C 3.807860 3.607962 2.544470 3.646886 3.699393 28 C 4.465872 4.750344 3.816393 4.790283 4.675493 29 C 4.753265 5.124441 4.369723 5.153244 5.101366 30 C 4.389316 4.435749 3.865018 4.448359 4.626567 31 C 3.687861 3.148423 2.576486 3.152119 3.609833 32 H 3.141379 4.484146 5.300722 6.720430 7.785380 33 H 1.078597 2.872516 3.619563 4.884447 5.944909 34 H 4.513740 2.713308 1.945618 2.477644 3.089264 35 H 4.903555 2.727838 2.171465 1.090556 2.151754 36 H 8.155272 5.757157 5.895799 4.962648 5.697909 37 H 8.811996 6.692176 6.902489 6.348445 7.058878 38 H 10.323941 8.484317 8.635998 8.303461 8.870150 39 H 8.814493 7.370703 6.980608 7.087252 7.236994 40 H 6.982436 5.201376 4.657168 4.628475 4.829816 41 H 4.115940 3.845339 2.737898 3.888613 3.870983 42 H 5.583591 6.171513 5.451636 6.201542 6.060025 43 H 5.016824 5.117557 4.713061 5.121028 5.326909 44 H 2.724692 1.088952 2.194308 2.801150 4.221586 45 H 3.307323 1.088369 2.179319 2.743315 4.205359 46 H 6.191309 4.282086 2.837805 2.184695 1.090918 47 H 6.880646 4.720234 3.532743 2.171292 1.091672 48 H 5.922779 4.257465 2.851873 2.182186 1.091037 16 17 18 19 20 16 C 0.000000 17 C 2.442272 0.000000 18 C 2.237583 1.371209 0.000000 19 C 7.756405 6.620291 5.709652 0.000000 20 C 3.607409 2.539141 1.473342 4.236378 0.000000 21 C 4.740347 3.027312 2.508243 3.719949 1.405253 22 C 5.996730 4.408174 3.781404 2.454021 2.428881 23 C 6.344715 5.217064 4.281525 1.428134 2.808244 24 C 5.556174 4.956630 3.773837 2.453503 2.429246 25 C 4.170413 3.776475 2.495041 3.720876 1.404335 26 C 3.892520 6.283163 5.800690 10.356776 6.815334 27 C 4.896258 7.267485 6.586436 10.569207 7.405483 28 C 6.148354 8.558870 7.935075 11.895896 8.779461 29 C 6.612843 9.036045 8.598557 12.963309 9.594751 30 C 5.911744 8.272645 8.020130 12.801530 9.155757 31 C 4.573141 6.913126 6.673067 11.569809 7.834548 32 H 6.870271 8.040506 7.236215 9.293596 7.406758 33 H 5.759080 7.654161 7.305691 11.501976 8.214755 34 H 2.434130 4.198105 3.192922 7.149860 3.814132 35 H 2.116792 4.264967 4.338891 9.823776 5.714183 36 H 3.497985 1.078024 2.214605 6.618981 2.944773 37 H 4.853087 2.734430 2.735160 4.580754 2.164137 38 H 6.882402 5.064200 4.651089 2.678154 3.408837 39 H 6.192232 5.894864 4.640129 2.677689 3.409343 40 H 3.792500 4.054673 2.698521 4.589775 2.153354 41 H 4.911038 7.160419 6.303237 9.798286 6.934454 42 H 7.674537 10.100653 9.671144 13.973697 10.659969 43 H 6.559562 8.839703 8.727255 13.702999 9.938519 44 H 3.375232 5.131237 5.039436 9.984503 6.189240 45 H 2.581927 3.957460 3.607303 8.247641 4.576511 46 H 2.786550 4.828356 4.215184 8.595929 5.107807 47 H 2.699239 4.505609 4.408093 9.442777 5.590731 48 H 3.448975 5.729717 5.422597 10.261563 6.544415 21 22 23 24 25 21 C 0.000000 22 C 1.385695 0.000000 23 C 2.414509 1.404256 0.000000 24 C 2.790500 2.427937 1.402695 0.000000 25 C 2.415521 2.790588 2.414597 1.387323 0.000000 26 C 8.108430 9.151615 9.096374 7.969550 6.752619 27 C 8.755257 9.663598 9.408407 8.169761 7.080845 28 C 10.133702 11.041329 10.759648 9.497863 8.434334 29 C 10.916494 11.923364 11.764777 10.554165 9.409175 30 C 10.414956 11.523065 11.527091 10.409082 9.173008 31 C 9.067644 10.200099 10.266886 9.201812 7.933137 32 H 8.215079 8.713220 8.469241 7.683153 7.120276 33 H 9.265525 10.255225 10.316344 9.386898 8.299236 34 H 5.160130 6.056777 5.897113 4.764960 3.565337 35 H 6.825786 8.096644 8.424196 7.559428 6.180913 36 H 2.924651 4.251378 5.287506 5.305609 4.308658 37 H 1.082534 2.128784 3.388334 3.872874 3.403254 38 H 2.144417 1.082606 2.159685 3.409433 3.873183 39 H 3.873277 3.409722 2.158219 1.082778 2.146204 40 H 3.396871 3.872093 3.393247 2.138817 1.081513 41 H 8.298651 9.092503 8.708181 7.420324 6.433288 42 H 11.988969 12.984151 12.795462 11.563856 10.441654 43 H 11.154167 12.314602 12.399638 11.325149 10.055915 44 H 7.183933 8.353166 8.659214 7.858945 6.605127 45 H 5.549513 6.654189 6.938176 6.191058 4.987296 46 H 6.457323 7.444786 7.332216 6.181938 4.955487 47 H 6.775657 7.932680 8.101324 7.147933 5.840330 48 H 7.847641 8.950769 8.956844 7.846909 6.566100 26 27 28 29 30 26 C 0.000000 27 C 1.398796 0.000000 28 C 2.409155 1.384136 0.000000 29 C 2.836940 2.433195 1.384102 0.000000 30 C 2.450433 2.787710 2.376549 1.392195 0.000000 31 C 1.396045 2.376472 2.712389 2.395184 1.384540 32 H 5.699658 5.715092 6.522066 7.259079 7.246872 33 H 3.194897 3.751037 4.164610 4.145255 3.635732 34 H 3.208950 3.611739 4.992843 5.888442 5.652630 35 H 2.795877 4.079410 5.039510 5.109536 4.153446 36 H 7.331748 8.339563 9.626253 10.072860 9.264243 37 H 8.426012 9.213566 10.581192 11.253730 10.628815 38 H 10.135954 10.693097 12.074217 12.928842 12.483377 39 H 8.177706 8.193200 9.465728 10.611809 10.608451 40 H 5.917381 6.130533 7.461092 8.482582 8.336737 41 H 2.150725 1.080277 2.142559 3.403249 3.867788 42 H 3.918945 3.408603 2.149515 1.082175 2.163812 43 H 3.415744 3.869633 3.372653 2.162017 1.082423 44 H 2.784193 4.038421 4.986446 5.063010 4.128104 45 H 3.477817 4.497218 5.725854 6.170815 5.474618 46 H 3.353661 3.696603 4.753078 5.441189 5.212961 47 H 4.020498 4.761311 5.658656 5.962858 5.388296 48 H 2.681848 3.236655 3.955177 4.238682 3.822775 31 32 33 34 35 31 C 0.000000 32 H 6.512509 0.000000 33 H 3.118483 4.168009 0.000000 34 H 4.456295 5.216569 5.065342 0.000000 35 H 2.879436 7.161555 4.762877 3.480066 0.000000 36 H 7.905830 8.822572 8.559263 5.238511 5.202499 37 H 9.256776 8.655145 9.448167 5.696681 6.847881 38 H 11.143418 9.477851 11.108579 7.083078 8.964953 39 H 9.479276 7.744045 9.655299 5.039543 8.090856 40 H 7.155996 6.721285 7.684247 2.760357 5.638526 41 H 3.365679 5.410977 4.321088 3.168739 4.555665 42 H 3.387493 8.034732 4.912149 6.938837 6.115716 43 H 2.136604 8.016311 4.118713 6.575957 4.624533 44 H 2.875893 5.157502 2.694373 3.678406 2.529886 45 H 4.146721 4.611419 3.798100 2.594156 3.019661 46 H 4.248366 7.638865 6.333131 2.690584 3.065945 47 H 4.414402 8.731631 6.838252 3.898200 2.494519 48 H 3.041005 8.018442 5.757751 3.762208 2.477950 36 37 38 39 40 36 H 0.000000 37 H 2.285486 0.000000 38 H 4.700634 2.448763 0.000000 39 H 6.320928 4.955633 4.305305 0.000000 40 H 4.788972 4.301272 4.954692 2.464699 0.000000 41 H 8.234041 8.865164 10.142395 7.343651 5.439815 42 H 11.134022 12.333136 13.995516 11.579315 9.494968 43 H 9.782757 11.287195 13.245337 11.575468 9.259914 44 H 6.007355 7.209846 9.170280 8.362271 6.140819 45 H 4.850068 5.669345 7.481996 6.743085 4.643932 46 H 5.840305 6.889521 8.462452 6.409556 4.094991 47 H 5.398401 6.953707 8.850617 7.571114 5.206512 48 H 6.725163 8.127333 9.934080 8.111297 5.740211 41 42 43 44 45 41 H 0.000000 42 H 4.287081 0.000000 43 H 4.949840 2.518922 0.000000 44 H 4.515028 6.064114 4.608401 0.000000 45 H 4.565427 7.229197 6.132746 1.764835 0.000000 46 H 3.564334 6.387856 6.034667 4.793777 4.463428 47 H 4.951793 6.871551 5.952001 4.880689 4.842288 48 H 3.622109 5.130714 4.501404 4.410526 4.756790 46 47 48 46 H 0.000000 47 H 1.770435 0.000000 48 H 1.772812 1.766781 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): 0.2256792 0.0704842 0.0648387 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 3100.5252914676 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.01D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.29D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-111028.chk" B after Tr= -0.004017 -0.003319 0.004675 Rot= 1.000000 0.000143 -0.000089 0.000073 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= 41114412. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 990. Iteration 1 A*A^-1 deviation from orthogonality is 2.67D-15 for 2762 2746. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 990. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2267 205. Error on total polarization charges = 0.02260 SCF Done: E(RB3LYP) = -1795.82748929 A.U. after 11 cycles NFock= 11 Conv=0.69D-08 -V/T= 2.0034 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000008095 0.000004271 0.000005820 2 9 0.000033012 -0.000023349 0.000000148 3 9 0.000088001 -0.000028608 -0.000068923 4 8 0.000059187 0.000007754 -0.000046523 5 7 -0.000012753 0.000079176 -0.000018539 6 7 0.000007211 -0.000017392 0.000049256 7 7 0.000049672 -0.000006147 0.000032677 8 7 -0.000059761 0.000057350 -0.000055523 9 7 -0.000085875 0.000086482 -0.000088190 10 6 -0.000033054 0.000031677 -0.000069916 11 6 -0.000063132 -0.000140495 0.000039547 12 6 0.000013918 -0.000069676 -0.000011175 13 6 -0.000142233 0.000010752 -0.000042448 14 6 0.000185790 0.000058009 0.000012192 15 6 -0.000076622 -0.000000120 0.000019944 16 6 0.000009009 -0.000080629 0.000024040 17 6 0.000001725 0.000026584 -0.000019249 18 6 0.000022397 -0.000058152 0.000065680 19 6 0.000116430 -0.000143687 0.000124034 20 6 0.000031191 0.000009395 -0.000032129 21 6 0.000018301 -0.000036737 -0.000046315 22 6 0.000006770 0.000021704 -0.000091340 23 6 -0.000002111 0.000029341 -0.000003920 24 6 -0.000073870 0.000036160 0.000023745 25 6 -0.000036192 0.000023310 0.000029214 26 6 0.000031025 -0.000026381 0.000017522 27 6 0.000077539 -0.000051078 -0.000027590 28 6 -0.000219537 0.000072548 0.000117144 29 6 0.000121983 -0.000030297 -0.000077499 30 6 -0.000014554 -0.000004486 0.000047853 31 6 -0.000089938 0.000053502 -0.000036423 32 1 0.000005988 0.000004372 0.000001571 33 1 0.000031018 0.000046883 -0.000021589 34 1 -0.000007021 -0.000026534 0.000061428 35 1 -0.000011069 0.000073951 -0.000010162 36 1 -0.000007092 0.000004964 -0.000002768 37 1 -0.000007989 0.000002440 0.000021081 38 1 0.000013368 -0.000008329 0.000014229 39 1 0.000010975 -0.000003747 0.000004166 40 1 0.000008282 -0.000013084 0.000001807 41 1 -0.000014995 0.000019525 0.000005040 42 1 -0.000010599 -0.000001179 0.000018913 43 1 -0.000016750 0.000003753 0.000002813 44 1 -0.000017037 0.000040680 0.000002317 45 1 0.000024388 -0.000012105 0.000032714 46 1 0.000021017 0.000010065 0.000009165 47 1 -0.000000770 -0.000020546 -0.000003938 48 1 0.000006663 -0.000011892 -0.000009901 ------------------------------------------------------------------- Cartesian Forces: Max 0.000219537 RMS 0.000052646 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000148674 RMS 0.000025830 Search for a local minimum. Step number 13 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 DE= -2.24D-06 DEPred=-1.69D-06 R= 1.33D+00 TightC=F SS= 1.41D+00 RLast= 2.99D-02 DXNew= 7.1352D-01 8.9845D-02 Trust test= 1.33D+00 RLast= 2.99D-02 DXMaxT set to 4.24D-01 ITU= 1 1 1 1 1 0 1 0 1 0 -1 1 0 Eigenvalues --- 0.00097 0.00233 0.00271 0.00388 0.00696 Eigenvalues --- 0.00823 0.00990 0.01261 0.01520 0.01587 Eigenvalues --- 0.01761 0.01837 0.01994 0.02040 0.02055 Eigenvalues --- 0.02113 0.02122 0.02147 0.02156 0.02158 Eigenvalues --- 0.02164 0.02177 0.02188 0.02195 0.02203 Eigenvalues --- 0.02228 0.02237 0.02259 0.02271 0.02285 Eigenvalues --- 0.02336 0.02422 0.02471 0.02511 0.02705 Eigenvalues --- 0.03462 0.04311 0.04397 0.04653 0.05065 Eigenvalues --- 0.05386 0.05470 0.05631 0.05796 0.06013 Eigenvalues --- 0.06879 0.08022 0.08556 0.09720 0.12845 Eigenvalues --- 0.15700 0.15923 0.15961 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16005 Eigenvalues --- 0.16021 0.16125 0.16406 0.16682 0.18141 Eigenvalues --- 0.18376 0.19550 0.21370 0.22004 0.22070 Eigenvalues --- 0.22370 0.22917 0.23062 0.23604 0.23680 Eigenvalues --- 0.24183 0.24506 0.24682 0.24966 0.24998 Eigenvalues --- 0.25032 0.25114 0.25369 0.25695 0.26714 Eigenvalues --- 0.27165 0.27274 0.28384 0.29172 0.29375 Eigenvalues --- 0.30106 0.32099 0.33531 0.34587 0.34708 Eigenvalues --- 0.34762 0.34884 0.35062 0.35253 0.35513 Eigenvalues --- 0.35637 0.35649 0.35664 0.35692 0.35777 Eigenvalues --- 0.35864 0.36002 0.36139 0.36247 0.36823 Eigenvalues --- 0.37057 0.37723 0.41248 0.41454 0.42172 Eigenvalues --- 0.42706 0.42954 0.43652 0.45193 0.46101 Eigenvalues --- 0.46312 0.46410 0.46699 0.47046 0.47091 Eigenvalues --- 0.48062 0.48375 0.48784 0.49415 0.50915 Eigenvalues --- 0.51403 0.52988 0.53977 0.55936 0.59323 Eigenvalues --- 0.63355 0.66624 1.33798 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-1.33102537D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.26665 0.10417 -0.13477 -0.42920 0.03495 RFO-DIIS coefs: 0.03520 0.11014 0.04065 -0.01470 -0.01310 Iteration 1 RMS(Cart)= 0.00535967 RMS(Int)= 0.00001186 Iteration 2 RMS(Cart)= 0.00001974 RMS(Int)= 0.00000018 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30485 -0.00001 0.00047 -0.00020 0.00027 3.30512 R2 3.25837 -0.00001 -0.00009 -0.00003 -0.00013 3.25824 R3 2.58376 -0.00003 0.00003 -0.00008 -0.00005 2.58371 R4 2.57323 0.00012 -0.00027 0.00028 0.00001 2.57324 R5 2.67907 0.00006 -0.00004 0.00012 0.00008 2.67915 R6 1.84499 0.00007 -0.00009 0.00013 0.00004 1.84502 R7 2.57107 0.00002 -0.00005 0.00007 0.00001 2.57108 R8 2.54842 -0.00006 0.00011 -0.00013 -0.00002 2.54840 R9 2.75311 -0.00002 0.00003 -0.00001 0.00002 2.75314 R10 2.49759 0.00001 -0.00011 0.00005 -0.00006 2.49753 R11 2.57398 -0.00006 0.00020 -0.00015 0.00004 2.57402 R12 2.50288 0.00002 -0.00011 0.00009 -0.00003 2.50286 R13 2.46291 -0.00007 -0.00018 -0.00002 -0.00020 2.46271 R14 2.61626 0.00002 0.00008 0.00004 0.00012 2.61637 R15 2.18638 -0.00015 0.00009 -0.00011 -0.00002 2.18636 R16 2.04012 0.00001 -0.00003 0.00002 -0.00001 2.04011 R17 2.03825 0.00001 -0.00001 0.00002 0.00001 2.03826 R18 2.95199 -0.00001 -0.00002 0.00005 0.00004 2.95203 R19 2.05782 0.00004 -0.00004 0.00007 0.00003 2.05785 R20 2.05672 0.00003 -0.00004 0.00005 0.00001 2.05673 R21 2.97777 -0.00012 0.00030 -0.00037 -0.00007 2.97770 R22 2.89669 -0.00000 -0.00020 0.00015 -0.00005 2.89664 R23 2.91463 0.00002 -0.00006 0.00005 -0.00001 2.91462 R24 2.85492 -0.00001 -0.00006 0.00005 -0.00001 2.85491 R25 2.06085 0.00005 -0.00003 0.00006 0.00004 2.06089 R26 2.06154 0.00001 -0.00004 0.00005 0.00001 2.06155 R27 2.06296 0.00001 0.00003 -0.00002 0.00002 2.06298 R28 2.06176 0.00001 -0.00004 0.00005 0.00001 2.06177 R29 2.59121 0.00001 0.00001 0.00002 0.00003 2.59124 R30 2.03717 0.00000 -0.00004 0.00002 -0.00002 2.03715 R31 2.78421 -0.00003 0.00009 -0.00010 -0.00001 2.78420 R32 2.69878 0.00007 -0.00009 0.00011 0.00002 2.69880 R33 2.65554 -0.00003 0.00006 -0.00002 0.00004 2.65559 R34 2.65381 -0.00005 0.00003 -0.00002 0.00000 2.65381 R35 2.61858 -0.00002 0.00005 -0.00010 -0.00005 2.61854 R36 2.04569 0.00002 -0.00003 0.00003 -0.00000 2.04569 R37 2.65366 -0.00005 -0.00001 -0.00001 -0.00002 2.65364 R38 2.04583 0.00001 -0.00005 0.00005 0.00000 2.04583 R39 2.65071 -0.00004 -0.00002 -0.00002 -0.00005 2.65066 R40 2.62166 -0.00001 0.00007 -0.00008 -0.00001 2.62165 R41 2.04615 0.00001 -0.00005 0.00005 0.00000 2.04616 R42 2.04376 -0.00000 -0.00003 -0.00001 -0.00004 2.04373 R43 2.64334 0.00001 0.00004 0.00000 0.00005 2.64339 R44 2.63814 0.00005 -0.00021 0.00020 -0.00001 2.63814 R45 2.61564 -0.00002 -0.00002 -0.00002 -0.00004 2.61560 R46 2.04143 -0.00002 0.00005 -0.00006 -0.00001 2.04142 R47 2.61557 -0.00005 0.00016 -0.00014 0.00002 2.61559 R48 2.63087 0.00005 -0.00012 0.00010 -0.00002 2.63084 R49 2.04501 -0.00002 0.00004 -0.00005 -0.00001 2.04500 R50 2.61640 -0.00002 0.00011 -0.00007 0.00004 2.61644 R51 2.04548 0.00001 -0.00002 0.00003 0.00001 2.04549 A1 1.55971 -0.00001 -0.00016 0.00008 -0.00008 1.55963 A2 1.87240 0.00001 0.00017 -0.00018 -0.00001 1.87239 A3 1.90608 0.00001 0.00008 -0.00002 0.00007 1.90614 A4 2.11838 -0.00001 -0.00035 0.00014 -0.00021 2.11818 A5 2.25867 0.00001 0.00028 -0.00013 0.00015 2.25882 A6 1.79562 -0.00002 -0.00016 0.00004 -0.00012 1.79550 A7 1.79331 -0.00000 -0.00019 0.00009 -0.00010 1.79321 A8 1.96661 0.00002 0.00013 -0.00003 0.00010 1.96671 A9 2.00181 0.00002 0.00021 -0.00008 0.00014 2.00195 A10 2.12614 -0.00000 -0.00001 0.00001 0.00000 2.12614 A11 2.15521 -0.00001 -0.00020 0.00006 -0.00014 2.15507 A12 1.92795 0.00000 0.00005 -0.00003 0.00002 1.92797 A13 2.14993 0.00006 -0.00035 0.00039 0.00003 2.14996 A14 2.20525 -0.00006 0.00030 -0.00036 -0.00006 2.20519 A15 1.98798 -0.00000 -0.00008 -0.00001 -0.00008 1.98790 A16 1.88961 -0.00001 0.00017 -0.00014 0.00003 1.88964 A17 1.85692 -0.00002 -0.00015 0.00001 -0.00014 1.85678 A18 1.92780 0.00001 -0.00000 0.00006 0.00006 1.92786 A19 1.90789 0.00001 0.00003 0.00008 0.00011 1.90800 A20 1.89019 0.00000 0.00004 -0.00002 0.00002 1.89021 A21 1.91419 -0.00002 0.00012 -0.00008 0.00004 1.91423 A22 1.92392 0.00003 -0.00011 0.00009 -0.00002 1.92390 A23 1.86762 -0.00000 0.00007 -0.00002 0.00005 1.86767 A24 1.89984 -0.00002 -0.00010 -0.00003 -0.00013 1.89970 A25 1.92490 0.00004 -0.00015 0.00018 0.00002 1.92492 A26 1.93333 -0.00003 0.00018 -0.00013 0.00005 1.93338 A27 1.96029 0.00003 0.00001 0.00006 0.00007 1.96035 A28 1.93433 0.00005 -0.00033 0.00046 0.00013 1.93445 A29 1.87909 -0.00005 0.00012 -0.00025 -0.00013 1.87896 A30 1.91371 -0.00007 0.00025 -0.00026 -0.00001 1.91370 A31 1.89194 0.00003 0.00003 0.00004 0.00007 1.89201 A32 1.88204 0.00001 -0.00008 -0.00005 -0.00013 1.88191 A33 1.93667 -0.00004 0.00028 -0.00036 -0.00008 1.93659 A34 1.91738 0.00003 -0.00009 0.00019 0.00010 1.91748 A35 1.93306 0.00002 -0.00021 0.00022 0.00002 1.93308 A36 1.89227 0.00000 0.00002 -0.00002 -0.00000 1.89227 A37 1.89681 -0.00000 0.00011 -0.00012 -0.00001 1.89680 A38 1.88641 -0.00001 -0.00010 0.00008 -0.00003 1.88638 A39 1.97981 0.00001 -0.00003 0.00001 -0.00002 1.97979 A40 2.13733 -0.00000 -0.00071 0.00027 -0.00045 2.13688 A41 2.16578 -0.00001 0.00075 -0.00028 0.00046 2.16624 A42 1.93131 0.00000 0.00024 -0.00008 0.00016 1.93147 A43 2.09958 -0.00001 -0.00013 -0.00005 -0.00018 2.09940 A44 2.25218 0.00001 -0.00010 0.00013 0.00003 2.25220 A45 1.98729 -0.00003 -0.00018 0.00002 -0.00015 1.98713 A46 2.09014 0.00000 0.00005 -0.00004 0.00001 2.09014 A47 2.20565 0.00003 0.00014 0.00002 0.00016 2.20581 A48 2.11555 -0.00001 0.00018 -0.00011 0.00007 2.11562 A49 2.09810 0.00003 -0.00000 0.00009 0.00009 2.09819 A50 2.06953 -0.00002 -0.00017 0.00001 -0.00016 2.06937 A51 2.11148 0.00001 0.00008 -0.00002 0.00005 2.11153 A52 2.10034 0.00001 0.00004 0.00014 0.00019 2.10053 A53 2.07131 -0.00002 -0.00012 -0.00012 -0.00024 2.07107 A54 2.09199 0.00003 0.00002 0.00006 0.00008 2.09207 A55 2.09678 0.00000 0.00000 -0.00002 -0.00002 2.09676 A56 2.09440 -0.00003 -0.00003 -0.00004 -0.00006 2.09434 A57 2.09591 0.00002 -0.00001 0.00004 0.00003 2.09593 A58 2.09708 0.00003 0.00004 0.00004 0.00008 2.09717 A59 2.09019 -0.00005 -0.00003 -0.00008 -0.00011 2.09008 A60 2.09204 0.00003 -0.00003 0.00006 0.00004 2.09208 A61 2.09407 -0.00003 0.00004 -0.00003 0.00001 2.09407 A62 2.09707 -0.00001 -0.00001 -0.00003 -0.00004 2.09703 A63 2.11112 0.00000 0.00013 -0.00003 0.00010 2.11121 A64 2.08541 0.00001 -0.00012 0.00017 0.00006 2.08546 A65 2.08664 -0.00001 -0.00001 -0.00014 -0.00015 2.08649 A66 2.10083 0.00002 -0.00001 0.00003 0.00002 2.10085 A67 2.14917 -0.00003 0.00001 -0.00001 0.00001 2.14918 A68 2.03314 0.00001 -0.00000 -0.00002 -0.00002 2.03311 A69 2.09304 -0.00004 0.00017 -0.00017 -0.00000 2.09303 A70 2.09092 0.00001 0.00006 -0.00003 0.00004 2.09096 A71 2.09922 0.00003 -0.00023 0.00020 -0.00003 2.09919 A72 2.06420 -0.00002 0.00009 -0.00009 -0.00001 2.06419 A73 2.07159 -0.00005 0.00017 -0.00020 -0.00003 2.07156 A74 2.14739 0.00007 -0.00025 0.00029 0.00004 2.14743 A75 2.05501 -0.00003 0.00010 -0.00013 -0.00003 2.05498 A76 2.10822 0.00002 -0.00007 0.00012 0.00005 2.10828 A77 2.11995 0.00001 -0.00003 0.00001 -0.00002 2.11992 A78 2.08073 -0.00000 0.00003 -0.00002 0.00001 2.08074 A79 2.11658 0.00001 -0.00005 0.00005 -0.00000 2.11658 A80 2.08587 -0.00001 0.00002 -0.00003 -0.00001 2.08587 A81 2.08231 -0.00003 0.00007 -0.00009 -0.00001 2.08229 A82 2.04382 0.00003 -0.00003 0.00003 0.00001 2.04383 A83 2.15706 -0.00000 -0.00005 0.00006 0.00001 2.15706 A84 3.14143 0.00000 -0.00022 0.00015 -0.00008 3.14135 A85 3.14267 -0.00005 -0.00018 -0.00022 -0.00040 3.14227 D1 -0.00079 -0.00001 -0.00007 -0.00013 -0.00021 -0.00100 D2 3.11658 -0.00000 -0.00017 -0.00007 -0.00023 3.11635 D3 0.00587 0.00000 -0.00005 0.00003 -0.00003 0.00584 D4 -3.12052 -0.00000 -0.00076 0.00009 -0.00068 -3.12120 D5 1.32777 -0.00002 -0.00234 0.00066 -0.00168 1.32609 D6 -0.76377 -0.00001 -0.00222 0.00069 -0.00153 -0.76530 D7 -2.86741 0.00001 -0.00242 0.00082 -0.00160 -2.86901 D8 -0.00437 0.00000 0.00016 -0.00000 0.00016 -0.00421 D9 -3.13594 -0.00001 -0.00101 0.00021 -0.00080 -3.13674 D10 0.00437 -0.00000 -0.00018 -0.00000 -0.00018 0.00419 D11 -3.12640 -0.00000 0.00022 -0.00008 0.00014 -3.12626 D12 3.13488 0.00001 0.00111 -0.00023 0.00088 3.13576 D13 0.00411 0.00001 0.00151 -0.00032 0.00120 0.00531 D14 -1.60345 -0.00001 0.00034 -0.00096 -0.00062 -1.60407 D15 2.52798 -0.00002 0.00027 -0.00093 -0.00066 2.52733 D16 0.49962 -0.00001 0.00023 -0.00085 -0.00062 0.49899 D17 1.55039 -0.00002 -0.00108 -0.00070 -0.00178 1.54861 D18 -0.60136 -0.00002 -0.00115 -0.00067 -0.00183 -0.60318 D19 -2.62973 -0.00002 -0.00120 -0.00059 -0.00179 -2.63152 D20 0.00310 -0.00000 -0.00009 0.00000 -0.00009 0.00301 D21 3.13759 -0.00000 0.00002 -0.00017 -0.00015 3.13743 D22 -0.00060 -0.00000 -0.00001 -0.00000 -0.00001 -0.00061 D23 -3.13495 0.00000 -0.00012 0.00017 0.00005 -3.13490 D24 -0.00229 0.00000 0.00011 0.00000 0.00011 -0.00218 D25 3.12805 0.00000 -0.00031 0.00009 -0.00022 3.12783 D26 -0.00454 0.00001 0.00018 0.00020 0.00038 -0.00415 D27 -3.12145 0.00000 0.00030 0.00013 0.00042 -3.12103 D28 0.00931 -0.00000 -0.00022 -0.00018 -0.00041 0.00890 D29 3.13641 0.00000 0.00003 0.00016 0.00019 3.13660 D30 0.96456 -0.00001 -0.00069 0.00004 -0.00065 0.96391 D31 3.07075 0.00001 -0.00081 0.00008 -0.00073 3.07002 D32 -1.08802 -0.00002 -0.00075 0.00001 -0.00075 -1.08876 D33 3.09539 -0.00001 -0.00052 -0.00010 -0.00063 3.09477 D34 -1.08160 0.00000 -0.00065 -0.00006 -0.00071 -1.08231 D35 1.04282 -0.00002 -0.00059 -0.00013 -0.00072 1.04210 D36 -1.10969 0.00001 -0.00046 -0.00004 -0.00050 -1.11018 D37 0.99651 0.00002 -0.00059 0.00001 -0.00058 0.99593 D38 3.12093 -0.00000 -0.00053 -0.00007 -0.00059 3.12033 D39 -1.09348 0.00001 -0.00020 -0.00007 -0.00027 -1.09376 D40 1.05373 -0.00002 -0.00012 -0.00003 -0.00014 1.05359 D41 3.10819 -0.00001 -0.00033 0.00002 -0.00031 3.10787 D42 3.08951 0.00003 -0.00022 -0.00001 -0.00023 3.08927 D43 -1.04646 0.00000 -0.00013 0.00003 -0.00010 -1.04657 D44 1.00799 0.00001 -0.00034 0.00007 -0.00027 1.00772 D45 0.97023 0.00001 -0.00007 -0.00013 -0.00020 0.97003 D46 3.11744 -0.00002 0.00001 -0.00009 -0.00007 3.11737 D47 -1.11129 -0.00001 -0.00020 -0.00004 -0.00024 -1.11153 D48 -0.01655 0.00000 -0.00078 0.00023 -0.00055 -0.01710 D49 3.13495 -0.00001 -0.00029 -0.00034 -0.00063 3.13432 D50 2.06455 0.00000 -0.00068 0.00022 -0.00045 2.06410 D51 -1.06714 -0.00001 -0.00019 -0.00034 -0.00053 -1.06767 D52 -2.11419 -0.00002 -0.00079 0.00022 -0.00057 -2.11476 D53 1.03731 -0.00003 -0.00030 -0.00035 -0.00065 1.03665 D54 1.03527 0.00001 0.00019 -0.00044 -0.00025 1.03502 D55 3.12750 0.00001 0.00032 -0.00056 -0.00024 3.12726 D56 -1.07301 0.00003 0.00001 -0.00021 -0.00020 -1.07321 D57 -1.12349 -0.00002 0.00043 -0.00088 -0.00046 -1.12395 D58 0.96875 -0.00003 0.00056 -0.00101 -0.00044 0.96830 D59 3.05141 -0.00001 0.00025 -0.00065 -0.00040 3.05101 D60 3.10926 -0.00001 0.00036 -0.00070 -0.00033 3.10892 D61 -1.08169 -0.00001 0.00050 -0.00082 -0.00032 -1.08201 D62 1.00097 0.00001 0.00018 -0.00046 -0.00028 1.00069 D63 2.32043 -0.00001 0.00225 -0.00029 0.00196 2.32239 D64 -0.84800 -0.00001 0.00213 -0.00021 0.00193 -0.84608 D65 -1.78885 0.00001 0.00221 -0.00008 0.00213 -1.78672 D66 1.32591 0.00002 0.00209 0.00000 0.00209 1.32800 D67 0.26777 0.00001 0.00234 -0.00021 0.00213 0.26990 D68 -2.90066 0.00002 0.00222 -0.00013 0.00210 -2.89856 D69 -0.00970 -0.00000 0.00016 0.00008 0.00024 -0.00945 D70 -3.13566 -0.00001 -0.00011 -0.00029 -0.00040 -3.13606 D71 3.11499 0.00000 0.00096 0.00001 0.00097 3.11596 D72 -0.01097 -0.00001 0.00068 -0.00036 0.00032 -0.01065 D73 2.93417 0.00001 0.00673 0.00009 0.00681 2.94098 D74 -0.21093 0.00001 0.00675 0.00016 0.00691 -0.20403 D75 -0.22388 0.00002 0.00702 0.00048 0.00749 -0.21639 D76 2.91420 0.00002 0.00704 0.00055 0.00759 2.92179 D77 3.13119 0.00001 0.00030 0.00021 0.00051 3.13170 D78 -0.02193 0.00000 0.00077 0.00002 0.00079 -0.02114 D79 -0.00694 0.00000 0.00028 0.00014 0.00041 -0.00653 D80 3.12311 -0.00000 0.00075 -0.00005 0.00070 3.12381 D81 -3.13279 -0.00001 -0.00017 -0.00028 -0.00045 -3.13324 D82 0.00136 -0.00001 -0.00008 -0.00025 -0.00033 0.00103 D83 0.00538 -0.00000 -0.00015 -0.00021 -0.00036 0.00503 D84 3.13953 -0.00000 -0.00005 -0.00019 -0.00024 3.13930 D85 0.00417 -0.00000 -0.00022 0.00001 -0.00021 0.00396 D86 3.13913 -0.00000 0.00001 -0.00003 -0.00001 3.13912 D87 -3.12608 0.00000 -0.00068 0.00019 -0.00049 -3.12657 D88 0.00889 0.00000 -0.00045 0.00016 -0.00030 0.00859 D89 3.14000 0.00000 0.00001 0.00006 0.00007 3.14007 D90 0.00028 0.00000 0.00003 -0.00008 -0.00006 0.00023 D91 0.00502 0.00000 -0.00021 0.00009 -0.00012 0.00490 D92 -3.13470 -0.00000 -0.00020 -0.00005 -0.00025 -3.13495 D93 -3.14153 -0.00000 0.00011 -0.00013 -0.00002 -3.14155 D94 0.00252 -0.00000 0.00001 -0.00008 -0.00008 0.00245 D95 -0.00181 -0.00000 0.00010 0.00001 0.00011 -0.00170 D96 -3.14094 -0.00000 -0.00001 0.00006 0.00005 -3.14089 D97 -0.00108 0.00000 -0.00003 0.00013 0.00010 -0.00098 D98 -3.13522 0.00000 -0.00013 0.00011 -0.00002 -3.13524 D99 3.13805 0.00000 0.00007 0.00009 0.00016 3.13821 D100 0.00390 0.00000 -0.00003 0.00006 0.00004 0.00394 D101 -3.13301 -0.00000 0.00038 -0.00038 -0.00000 -3.13301 D102 0.01160 -0.00001 0.00049 -0.00052 -0.00003 0.01158 D103 -0.00068 0.00000 -0.00007 0.00015 0.00007 -0.00061 D104 -3.13925 -0.00000 0.00003 0.00001 0.00005 -3.13920 D105 -0.00657 -0.00000 -0.00062 0.00066 0.00004 -0.00653 D106 3.13444 0.00000 -0.00035 0.00032 -0.00003 3.13441 D107 -3.13862 -0.00001 -0.00015 0.00011 -0.00004 -3.13866 D108 0.00240 -0.00000 0.00012 -0.00023 -0.00011 0.00229 D109 3.14057 -0.00000 0.00003 -0.00005 -0.00002 3.14055 D110 -0.00127 0.00000 -0.00003 0.00004 0.00001 -0.00126 D111 -0.00406 0.00000 -0.00008 0.00008 0.00000 -0.00406 D112 3.13729 0.00001 -0.00014 0.00018 0.00003 3.13732 D113 -3.14028 -0.00000 0.00004 -0.00007 -0.00003 -3.14031 D114 0.00115 0.00000 -0.00006 0.00008 0.00002 0.00117 D115 0.00155 -0.00000 0.00010 -0.00017 -0.00006 0.00149 D116 -3.14019 0.00000 -0.00000 -0.00001 -0.00002 -3.14021 D117 0.00012 0.00000 -0.00006 0.00009 0.00003 0.00015 D118 -3.14110 0.00001 -0.00012 0.00018 0.00005 -3.14104 D119 -3.14132 -0.00000 0.00005 -0.00006 -0.00002 -3.14133 D120 0.00065 0.00000 -0.00002 0.00002 0.00001 0.00066 D121 3.13888 0.00000 0.00021 -0.00022 -0.00001 3.13887 D122 -0.00214 -0.00000 -0.00005 0.00011 0.00006 -0.00209 D123 -0.00308 0.00000 0.00027 -0.00031 -0.00004 -0.00311 D124 3.13908 -0.00000 0.00001 0.00002 0.00003 3.13911 Item Value Threshold Converged? Maximum Force 0.000149 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.034307 0.001800 NO RMS Displacement 0.005360 0.001200 NO Predicted change in Energy=-6.226891D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.933912 8.080733 6.767686 2 9 0 -1.988562 10.802249 2.725502 3 9 0 2.433501 9.270125 -0.049583 4 8 0 1.112263 8.451532 4.498094 5 7 0 1.108032 11.304778 5.048223 6 7 0 2.134591 11.115131 5.920761 7 7 0 2.608525 12.814366 4.508407 8 7 0 -0.481800 7.375277 6.523340 9 7 0 3.721516 4.021325 11.954979 10 6 0 3.006020 12.039232 5.555555 11 6 0 1.412602 12.324035 4.219395 12 6 0 -0.093481 10.482490 5.100760 13 6 0 -0.036815 9.219784 4.182794 14 6 0 -1.341915 8.366495 4.409822 15 6 0 -1.403938 7.133648 3.485113 16 6 0 -1.452450 7.926645 5.850893 17 6 0 -2.151523 7.348322 8.118339 18 6 0 -0.849455 7.042563 7.816027 19 6 0 2.951601 4.532770 11.259104 20 6 0 0.128990 6.403034 8.712894 21 6 0 -0.123274 6.268790 10.088808 22 6 0 0.795317 5.656052 10.925959 23 6 0 2.000685 5.163453 10.400275 24 6 0 2.267657 5.295163 9.029558 25 6 0 1.339677 5.908900 8.200806 26 6 0 0.091650 9.636300 2.713237 27 6 0 1.214528 9.262148 1.967681 28 6 0 1.325792 9.651948 0.644257 29 6 0 0.364793 10.409402 -0.002669 30 6 0 -0.758831 10.790183 0.725788 31 6 0 -0.869203 10.401838 2.050179 32 1 0 3.951458 12.161925 6.062095 33 1 0 0.747846 12.674630 3.445729 34 1 0 0.925524 7.979241 5.331951 35 1 0 -2.197570 9.005700 4.189307 36 1 0 -2.694008 7.177850 9.034177 37 1 0 -1.039838 6.654039 10.517030 38 1 0 0.587922 5.562019 11.984347 39 1 0 3.195619 4.916087 8.620169 40 1 0 1.548242 6.002404 7.143742 41 1 0 1.990345 8.667290 2.427286 42 1 0 0.488414 10.692964 -1.039684 43 1 0 -1.545610 11.382405 0.276451 44 1 0 -0.946060 11.106633 4.837304 45 1 0 -0.206281 10.169544 6.137052 46 1 0 -0.546077 6.479804 3.648448 47 1 0 -2.314080 6.565087 3.685483 48 1 0 -1.417787 7.436676 2.437091 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.963828 0.000000 3 F 8.757793 5.440877 0.000000 4 O 4.654039 4.275870 4.805947 0.000000 5 N 5.448700 3.903391 5.646619 2.905799 0.000000 6 N 5.967795 5.225703 6.256069 3.188086 1.360556 7 N 7.630874 5.325465 5.776466 4.612290 2.195845 8 N 2.563245 5.332733 7.435909 2.793024 4.488264 9 N 9.363841 12.797233 13.165044 9.057598 10.372187 10 C 7.240288 5.872408 6.278001 4.192389 2.097419 11 C 6.587229 4.014407 5.347221 3.894118 1.348556 12 C 4.076166 3.055393 5.863574 2.437584 1.456898 13 C 4.046267 2.904688 4.900817 1.417746 2.531174 14 C 2.859308 3.031169 5.912411 2.457237 3.878570 15 C 3.743404 3.791758 5.637779 3.015662 5.113866 16 C 1.748995 4.280722 7.191743 2.946748 4.314178 17 C 1.724188 6.406159 9.561941 4.997555 5.975271 18 C 2.553777 6.430105 8.809521 4.103927 5.446005 19 C 8.209759 11.684774 12.271811 8.028146 9.371973 20 C 3.997484 7.725670 9.503261 4.788289 6.198018 21 C 4.713033 8.845894 10.878055 6.127561 7.230823 22 C 6.089127 10.073769 11.670805 7.016596 8.158044 23 C 6.786491 10.325320 11.236174 6.814433 8.194947 24 C 6.319161 9.390662 9.912549 5.641965 7.301454 25 C 5.003424 8.062319 8.975700 4.497419 6.253634 26 C 5.292672 2.384715 3.640265 2.372981 3.044504 27 C 6.453321 3.634004 2.356971 2.659050 3.697759 28 C 7.623003 4.079180 1.361699 4.042109 4.708947 29 C 7.883011 3.624296 2.362141 4.964758 5.183205 30 C 6.969694 2.347603 3.619774 4.816697 4.736394 31 C 5.648489 1.367243 4.074019 3.704347 3.703110 32 H 8.035068 6.947331 6.929597 4.926880 3.138106 33 H 6.759781 3.393002 5.162295 4.367474 2.138742 34 H 4.119087 4.822327 5.735964 0.976344 3.342605 35 H 2.836513 2.326799 6.283703 3.370081 4.117099 36 H 2.451476 7.309809 10.638781 6.056899 6.882941 37 H 4.436277 8.877817 11.426342 6.640039 7.493368 38 H 6.779439 10.946438 12.726810 8.041655 9.019957 39 H 7.142676 9.811714 9.731550 5.816464 7.611320 40 H 4.954853 7.420804 7.950195 3.631496 5.718405 41 H 6.590253 4.525338 2.587407 2.259607 3.821535 42 H 8.915778 4.508212 2.605406 6.006679 6.149866 43 H 7.413808 2.555511 4.516785 5.785894 5.460553 44 H 4.102926 2.374694 6.218992 3.376584 2.074378 45 H 3.492965 3.900707 6.786152 2.715936 2.049811 46 H 4.241977 4.649314 5.508104 2.712877 5.289217 47 H 3.490179 4.356726 6.618721 3.994851 6.002714 48 H 4.633303 3.425791 4.937357 3.417428 5.306598 6 7 8 9 10 6 N 0.000000 7 N 2.259813 0.000000 8 N 4.603815 6.572195 0.000000 9 N 9.447338 11.576171 7.643269 0.000000 10 C 1.321638 1.362113 5.903726 10.283550 0.000000 11 C 2.208476 1.324456 5.778160 11.580386 2.098909 12 C 2.457019 3.617922 3.439375 10.162734 3.498170 13 C 3.365690 4.474915 3.013034 10.077494 4.369508 14 C 4.682311 5.949727 2.487824 10.072151 5.805708 15 C 5.857113 7.029761 3.184265 10.377642 6.913697 16 C 4.799811 6.494890 1.303209 8.904005 6.072771 17 C 6.114653 8.097364 2.309269 7.764102 7.427837 18 C 5.392807 7.497445 1.384525 6.866773 6.703814 19 C 8.514275 10.689922 6.503503 1.156973 9.427641 20 C 5.832863 8.057976 2.472341 5.393505 7.071974 21 C 6.779203 9.024864 3.750389 4.828674 7.977523 22 C 7.526433 9.783361 4.895898 3.506259 8.629799 23 C 7.450264 9.675745 5.107398 2.585115 8.471030 24 C 6.599572 8.780399 4.262337 3.506345 7.622096 25 C 5.738931 7.932796 2.877835 4.830105 6.881499 26 C 4.080289 4.433666 4.467433 11.406738 4.727198 27 C 4.461716 4.584406 5.214579 11.554105 4.877959 28 C 5.535030 5.155381 6.558523 12.859854 5.713417 29 C 6.222320 5.582831 7.246476 13.966404 6.366025 30 C 5.955270 5.453863 6.734236 13.855890 6.249870 31 C 4.951058 4.894668 5.414732 12.644790 5.475954 32 H 2.101609 2.154784 6.540530 10.052280 1.079578 33 H 3.237420 2.147310 6.250349 12.495189 3.155067 34 H 3.412088 5.185475 1.940294 8.206532 4.567493 35 H 5.120084 6.140546 3.324133 10.962903 6.176269 36 H 6.964978 8.964919 3.352185 7.723580 8.259793 37 H 7.148708 9.346856 4.096480 5.627554 8.365734 38 H 8.366380 10.609856 5.852761 3.491993 9.440914 39 H 6.844028 8.923793 4.895684 3.492581 7.756739 40 H 5.289562 7.380516 2.527993 5.638776 6.410207 41 H 4.268150 4.680967 4.955649 10.740525 4.710377 42 H 7.164909 6.306864 8.315509 14.960782 7.186651 43 H 6.743408 6.100557 7.497491 14.775524 7.001263 44 H 3.265634 3.957221 4.120834 11.074708 4.123659 45 H 2.533890 4.191742 2.834265 9.331477 3.762015 46 H 5.816841 7.128655 3.011811 9.656859 6.867437 47 H 6.744630 7.997670 3.473771 10.549109 7.859191 48 H 6.187598 7.030013 4.192525 11.343158 7.104815 11 12 13 14 15 11 C 0.000000 12 C 2.537002 0.000000 13 C 3.426153 1.562146 0.000000 14 C 4.825531 2.552140 1.575732 0.000000 15 C 5.950814 3.942379 2.589932 1.542350 0.000000 16 C 5.496121 2.990291 2.541414 1.510752 2.495618 17 C 7.256892 4.812934 4.843850 3.930044 4.698058 18 C 6.778393 4.447164 4.312894 3.687485 4.367215 19 C 10.612721 9.088283 8.998494 8.946753 9.282792 20 C 7.543040 5.453344 5.336982 4.953299 5.496667 21 C 8.571752 6.529685 6.602791 6.175463 6.782099 22 C 9.477396 7.616916 7.672216 7.373894 7.898494 23 C 9.477502 7.795033 7.698200 7.570863 7.955663 24 C 8.560014 6.922340 6.648636 6.618463 6.899385 25 C 7.550557 5.708061 5.385267 5.253786 5.591528 26 C 3.352215 2.539798 1.532836 2.558498 3.015932 27 C 3.805865 3.607812 2.544480 3.647142 3.699929 28 C 4.464213 4.750216 3.816373 4.790462 4.675866 29 C 4.752846 5.124485 4.369734 5.153289 5.101332 30 C 4.390116 4.435961 3.865017 4.448186 4.626044 31 C 3.688763 3.148697 2.576465 3.151824 3.609161 32 H 3.141276 4.483994 5.300404 6.719754 7.784900 33 H 1.078600 2.872706 3.618690 4.884322 5.944258 34 H 4.511348 2.712577 1.945662 2.478218 3.090668 35 H 4.903631 2.727425 2.171345 1.090576 2.151818 36 H 8.156568 5.758052 5.896278 4.962428 5.697222 37 H 8.821764 6.699896 6.907361 6.349940 7.057651 38 H 10.329543 8.488764 8.639084 8.304384 8.869865 39 H 8.799072 7.361336 6.975724 7.086716 7.241705 40 H 6.966579 5.190395 4.650930 4.627769 4.835353 41 H 4.113056 3.845094 2.737962 3.889072 3.871978 42 H 5.583227 6.171544 5.451642 6.201587 6.059993 43 H 5.018415 5.117859 4.713057 5.120738 5.326116 44 H 2.725283 1.088970 2.194382 2.801393 4.221692 45 H 3.307571 1.088375 2.179423 2.742986 4.205214 46 H 6.190108 4.282003 2.837669 2.184639 1.090924 47 H 6.880312 4.720181 3.532799 2.171368 1.091681 48 H 5.922329 4.257452 2.852023 2.182197 1.091040 16 17 18 19 20 16 C 0.000000 17 C 2.442228 0.000000 18 C 2.237623 1.371226 0.000000 19 C 7.756468 6.620695 5.709805 0.000000 20 C 3.607408 2.539252 1.473337 4.236532 0.000000 21 C 4.740793 3.026868 2.508306 3.719975 1.405276 22 C 5.997028 4.407989 3.781450 2.454039 2.428916 23 C 6.344781 5.217442 4.281669 1.428143 2.808390 24 C 5.555881 4.957311 3.773918 2.453548 2.429311 25 C 4.170055 3.777196 2.495105 3.720917 1.404338 26 C 3.892563 6.283455 5.801001 10.356504 6.815518 27 C 4.896496 7.267987 6.587089 10.569531 7.406134 28 C 6.148524 8.559224 7.935671 11.896395 8.780129 29 C 6.612914 9.036195 8.598954 12.963561 9.595187 30 C 5.911654 8.272594 8.020247 12.801300 9.155827 31 C 4.572984 6.913095 6.673089 11.569304 7.834449 32 H 6.869092 8.040230 7.234149 9.285076 7.402893 33 H 5.759295 7.655664 7.305550 11.497620 8.213338 34 H 2.434507 4.198837 3.193517 7.149427 3.814403 35 H 2.116703 4.264543 4.338712 9.823599 5.713982 36 H 3.497922 1.078012 2.214626 6.619641 2.944976 37 H 4.854133 2.733420 2.735436 4.580616 2.164271 38 H 6.882866 5.063739 4.651124 2.678117 3.408861 39 H 6.191679 5.895721 4.640169 2.677771 3.409372 40 H 3.791874 4.055810 2.698676 4.589711 2.153373 41 H 4.911464 7.161204 6.304184 9.798943 6.935443 42 H 7.674603 10.100757 9.671553 13.974100 10.660463 43 H 6.559371 8.839466 8.727202 13.702593 9.938409 44 H 3.375814 5.132567 5.039721 9.982332 6.188681 45 H 2.581748 3.958379 3.607027 8.245051 4.575366 46 H 2.786686 4.828220 4.216332 8.599231 5.109816 47 H 2.699119 4.504453 4.408458 9.445499 5.591933 48 H 3.448958 5.729115 5.423217 10.264119 6.545734 21 22 23 24 25 21 C 0.000000 22 C 1.385669 0.000000 23 C 2.414535 1.404247 0.000000 24 C 2.790432 2.427831 1.402671 0.000000 25 C 2.415429 2.790469 2.414598 1.387318 0.000000 26 C 8.110818 9.153487 9.096225 7.967207 6.750148 27 C 8.758003 9.665941 9.408824 8.167996 7.078968 28 C 10.136326 11.043640 10.760202 9.496418 8.432795 29 C 10.918827 11.925376 11.765090 10.552604 9.407546 30 C 10.416961 11.524677 11.526956 10.407088 9.170963 31 C 9.069623 10.201597 10.266500 9.199443 7.930691 32 H 8.218693 8.714631 8.461911 7.667689 7.106041 33 H 9.269528 10.257511 10.312764 9.377927 8.290726 34 H 5.162685 6.058638 5.896824 4.762132 3.562045 35 H 6.826236 8.096913 8.424033 7.558729 6.180163 36 H 2.923579 4.250894 5.288115 5.306850 4.309914 37 H 1.082534 2.128614 3.388252 3.872808 3.403265 38 H 2.144386 1.082608 2.159639 3.409326 3.873067 39 H 3.873210 3.409643 2.158201 1.082779 2.146174 40 H 3.396814 3.871953 3.393162 2.138703 1.081493 41 H 8.301754 9.095224 8.708934 7.418770 6.431611 42 H 11.991281 12.986196 12.795902 11.562509 10.440238 43 H 11.155915 12.315968 12.399329 11.323091 10.053831 44 H 7.187489 8.355414 8.657444 7.853417 6.599558 45 H 5.553301 6.656459 6.935901 6.184381 4.980177 46 H 6.457672 7.445809 7.335253 6.186826 4.960439 47 H 6.774216 7.932162 8.103715 7.152913 5.845396 48 H 7.847834 8.951499 8.959117 7.850427 6.569484 26 27 28 29 30 26 C 0.000000 27 C 1.398821 0.000000 28 C 2.409155 1.384115 0.000000 29 C 2.836977 2.433212 1.384113 0.000000 30 C 2.450453 2.787711 2.376527 1.392183 0.000000 31 C 1.396042 2.376475 2.712371 2.395201 1.384560 32 H 5.700153 5.715219 6.522812 7.260638 7.248771 33 H 3.193522 3.747993 4.161595 4.143602 3.635835 34 H 3.209182 3.612158 4.993259 5.888825 5.652891 35 H 2.795884 4.079681 5.039751 5.109671 4.153349 36 H 7.331995 8.340043 9.626563 10.072923 9.264081 37 H 8.430500 9.218230 10.585618 11.257877 10.632736 38 H 10.139011 10.696598 12.077650 12.931955 12.486097 39 H 8.173548 8.189540 9.462547 10.608648 10.604901 40 H 5.912380 6.126084 7.457342 8.478995 8.332799 41 H 2.150765 1.080270 2.142515 3.403241 3.867782 42 H 3.918977 3.408624 2.149552 1.082170 2.163784 43 H 3.415761 3.869639 3.372641 2.162008 1.082428 44 H 2.783951 4.037946 4.985887 5.062589 4.127925 45 H 3.477876 4.497302 5.725901 6.170885 5.474695 46 H 3.353324 3.696775 4.753057 5.440779 5.212156 47 H 4.020590 4.761937 5.659189 5.963017 5.387951 48 H 2.681977 3.237556 3.955870 4.238763 3.822144 31 32 33 34 35 31 C 0.000000 32 H 6.513997 0.000000 33 H 3.118973 4.167898 0.000000 34 H 4.456461 5.213851 5.063209 0.000000 35 H 2.879171 7.160980 4.763342 3.480369 0.000000 36 H 7.905709 8.822500 8.561058 5.239248 5.201947 37 H 9.260814 8.665812 9.457623 5.701215 6.849141 38 H 11.146065 9.483945 11.114082 7.085995 8.965521 39 H 9.475284 7.721218 9.641650 5.034742 8.089744 40 H 7.151464 6.699635 7.670367 2.752862 5.637338 41 H 3.365692 5.410201 4.317384 3.169280 4.556081 42 H 3.387497 8.036528 4.910523 6.939243 6.115858 43 H 2.136620 8.018671 4.119964 6.576176 4.624307 44 H 2.875884 5.157464 2.695258 3.678054 2.529842 45 H 4.146801 4.611074 3.798557 2.593569 3.018853 46 H 4.247496 7.638064 6.331761 2.692230 3.065959 47 H 4.413903 8.730970 6.838083 3.899451 2.494795 48 H 3.040202 8.018567 5.757037 3.763734 2.477934 36 37 38 39 40 36 H 0.000000 37 H 2.282435 0.000000 38 H 4.699519 2.448495 0.000000 39 H 6.322554 4.955568 4.305231 0.000000 40 H 4.790835 4.301378 4.954555 2.464503 0.000000 41 H 8.234841 8.870127 10.146277 7.340028 5.435258 42 H 11.134025 12.337184 13.998639 11.576443 9.491736 43 H 9.782375 11.290823 13.247780 11.571955 9.256133 44 H 6.008694 7.217595 9.174752 8.353828 6.131423 45 H 4.851016 5.677834 7.486716 6.733321 4.632152 46 H 5.840116 6.888510 8.462594 6.415879 4.102580 47 H 5.397069 6.949938 8.848667 7.578067 5.214757 48 H 6.724379 8.126547 9.934149 8.115869 5.745174 41 42 43 44 45 41 H 0.000000 42 H 4.287077 0.000000 43 H 4.949839 2.518887 0.000000 44 H 4.514539 6.063648 4.608350 0.000000 45 H 4.565556 7.229254 6.132819 1.764866 0.000000 46 H 3.565077 6.387447 6.033649 4.793841 4.463496 47 H 4.952816 6.871720 5.951352 4.880964 4.842015 48 H 3.623516 5.130787 4.500386 4.410458 4.756682 46 47 48 46 H 0.000000 47 H 1.770445 0.000000 48 H 1.772814 1.766774 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): 0.2257038 0.0705144 0.0648271 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 3100.6031509791 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ 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-111028.chk" B after Tr= -0.002703 -0.001605 0.002325 Rot= 1.000000 0.000071 -0.000051 0.000054 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= 41247792. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3314. Iteration 1 A*A^-1 deviation from orthogonality is 4.00D-15 for 3620 1041. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3314. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 2964 2798. Error on total polarization charges = 0.02260 SCF Done: E(RB3LYP) = -1795.82748995 A.U. after 10 cycles NFock= 10 Conv=0.96D-08 -V/T= 2.0034 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000041706 -0.000002765 -0.000014697 2 9 0.000025957 -0.000013117 0.000001511 3 9 0.000089361 -0.000030199 -0.000067977 4 8 0.000053760 0.000025936 -0.000040773 5 7 -0.000039811 0.000019950 -0.000033056 6 7 -0.000001869 0.000015187 0.000014102 7 7 0.000049169 -0.000038720 0.000069255 8 7 -0.000016265 0.000003311 -0.000035495 9 7 -0.000075514 0.000062898 -0.000078882 10 6 0.000046603 0.000072176 -0.000054853 11 6 -0.000098472 -0.000121312 0.000036423 12 6 0.000023256 -0.000026615 -0.000017876 13 6 -0.000149966 -0.000013460 0.000001139 14 6 0.000189337 0.000062717 0.000004570 15 6 -0.000070477 -0.000006780 0.000013885 16 6 -0.000079434 -0.000023431 0.000025864 17 6 0.000005112 0.000009545 0.000007333 18 6 0.000017355 -0.000024333 0.000047666 19 6 0.000101725 -0.000101773 0.000110488 20 6 0.000027067 0.000003001 -0.000026171 21 6 0.000016628 -0.000023595 -0.000032014 22 6 0.000001555 0.000018079 -0.000069679 23 6 0.000003031 0.000012001 -0.000010270 24 6 -0.000063571 0.000025696 0.000022552 25 6 -0.000034767 0.000020094 0.000019177 26 6 0.000047928 -0.000043012 0.000000214 27 6 0.000062468 -0.000047815 -0.000008961 28 6 -0.000212798 0.000081615 0.000094160 29 6 0.000120180 -0.000038956 -0.000065350 30 6 -0.000024118 -0.000004869 0.000060097 31 6 -0.000079174 0.000063779 -0.000046905 32 1 0.000011012 -0.000001426 0.000006062 33 1 0.000032175 0.000035285 -0.000023428 34 1 -0.000024074 -0.000012463 0.000022744 35 1 -0.000008069 0.000051144 -0.000012916 36 1 -0.000007263 -0.000001693 -0.000003807 37 1 -0.000005379 0.000004559 0.000014313 38 1 0.000010836 -0.000008528 0.000012716 39 1 0.000010283 -0.000003308 0.000002838 40 1 0.000006192 -0.000011617 0.000001015 41 1 -0.000013303 0.000016087 0.000010141 42 1 -0.000005833 -0.000002341 0.000016244 43 1 -0.000014426 0.000002724 0.000005432 44 1 -0.000018143 0.000028398 0.000004013 45 1 0.000018768 -0.000015472 0.000021711 46 1 0.000020182 0.000008323 0.000008210 47 1 0.000003270 -0.000013307 -0.000002217 48 1 0.000007812 -0.000011599 -0.000008546 ------------------------------------------------------------------- Cartesian Forces: Max 0.000212798 RMS 0.000048366 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000125684 RMS 0.000023288 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= -6.66D-07 DEPred=-6.23D-07 R= 1.07D+00 Trust test= 1.07D+00 RLast= 1.64D-02 DXMaxT set to 4.24D-01 ITU= 0 1 1 1 1 1 0 1 0 1 0 -1 1 0 Eigenvalues --- 0.00126 0.00219 0.00233 0.00375 0.00685 Eigenvalues --- 0.00820 0.00982 0.01282 0.01542 0.01588 Eigenvalues --- 0.01761 0.01832 0.01986 0.02040 0.02055 Eigenvalues --- 0.02113 0.02121 0.02146 0.02158 0.02159 Eigenvalues --- 0.02166 0.02177 0.02188 0.02195 0.02203 Eigenvalues --- 0.02228 0.02237 0.02258 0.02271 0.02285 Eigenvalues --- 0.02345 0.02425 0.02478 0.02511 0.02723 Eigenvalues --- 0.03469 0.04330 0.04446 0.04720 0.05051 Eigenvalues --- 0.05384 0.05468 0.05623 0.05821 0.05983 Eigenvalues --- 0.06859 0.08044 0.08562 0.09713 0.12845 Eigenvalues --- 0.15680 0.15937 0.15971 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16004 0.16005 Eigenvalues --- 0.16032 0.16118 0.16344 0.16721 0.18004 Eigenvalues --- 0.18165 0.19552 0.21252 0.22037 0.22121 Eigenvalues --- 0.22387 0.22932 0.23190 0.23497 0.23715 Eigenvalues --- 0.24166 0.24446 0.24682 0.24963 0.25008 Eigenvalues --- 0.25039 0.25120 0.25533 0.25635 0.26026 Eigenvalues --- 0.26988 0.27151 0.28361 0.28825 0.29454 Eigenvalues --- 0.30056 0.32157 0.34167 0.34592 0.34713 Eigenvalues --- 0.34784 0.34869 0.35038 0.35222 0.35523 Eigenvalues --- 0.35634 0.35647 0.35673 0.35695 0.35777 Eigenvalues --- 0.35826 0.35982 0.36142 0.36242 0.37056 Eigenvalues --- 0.37430 0.37625 0.41264 0.41461 0.42176 Eigenvalues --- 0.42342 0.42838 0.43772 0.45194 0.46040 Eigenvalues --- 0.46330 0.46409 0.46698 0.46845 0.47161 Eigenvalues --- 0.48093 0.48466 0.48537 0.49254 0.50787 Eigenvalues --- 0.51421 0.52888 0.54085 0.54623 0.59298 Eigenvalues --- 0.64062 0.67488 1.32763 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-7.15120099D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.60520 -0.53034 -0.26862 0.04383 0.12605 RFO-DIIS coefs: -0.00495 0.02847 0.01252 -0.00130 -0.01086 Iteration 1 RMS(Cart)= 0.00317515 RMS(Int)= 0.00000247 Iteration 2 RMS(Cart)= 0.00000383 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 3.30512 -0.00004 0.00019 -0.00017 0.00002 3.30514 R2 3.25824 0.00000 -0.00003 0.00001 -0.00002 3.25822 R3 2.58371 -0.00003 -0.00005 -0.00004 -0.00009 2.58363 R4 2.57324 0.00012 0.00004 0.00021 0.00026 2.57349 R5 2.67915 0.00001 0.00004 0.00009 0.00013 2.67928 R6 1.84502 0.00003 0.00006 0.00002 0.00008 1.84510 R7 2.57108 0.00004 0.00004 0.00005 0.00008 2.57116 R8 2.54840 -0.00006 -0.00005 -0.00009 -0.00013 2.54827 R9 2.75314 -0.00002 0.00000 0.00002 0.00003 2.75316 R10 2.49753 0.00003 -0.00003 0.00005 0.00002 2.49756 R11 2.57402 -0.00008 -0.00001 -0.00010 -0.00011 2.57391 R12 2.50286 0.00006 0.00001 0.00010 0.00011 2.50297 R13 2.46271 -0.00001 -0.00015 0.00006 -0.00009 2.46262 R14 2.61637 0.00002 0.00006 0.00002 0.00009 2.61646 R15 2.18636 -0.00013 -0.00004 -0.00002 -0.00007 2.18629 R16 2.04011 0.00001 0.00000 0.00001 0.00002 2.04012 R17 2.03826 0.00001 0.00001 -0.00001 0.00001 2.03826 R18 2.95203 -0.00001 0.00001 -0.00002 -0.00001 2.95202 R19 2.05785 0.00003 0.00006 0.00001 0.00007 2.05792 R20 2.05673 0.00002 0.00003 -0.00000 0.00003 2.05676 R21 2.97770 -0.00011 -0.00021 -0.00020 -0.00041 2.97729 R22 2.89664 -0.00000 -0.00006 0.00003 -0.00003 2.89661 R23 2.91462 0.00002 0.00001 0.00007 0.00008 2.91470 R24 2.85491 0.00001 -0.00000 0.00004 0.00003 2.85494 R25 2.06089 0.00004 0.00007 0.00003 0.00009 2.06099 R26 2.06155 0.00001 0.00002 0.00003 0.00005 2.06159 R27 2.06298 0.00000 0.00003 -0.00003 -0.00000 2.06298 R28 2.06177 0.00001 0.00001 -0.00000 0.00000 2.06177 R29 2.59124 0.00000 -0.00000 -0.00000 -0.00001 2.59124 R30 2.03715 0.00000 -0.00000 0.00000 -0.00000 2.03714 R31 2.78420 -0.00002 -0.00004 -0.00002 -0.00006 2.78414 R32 2.69880 0.00005 0.00008 0.00001 0.00009 2.69889 R33 2.65559 -0.00002 -0.00004 0.00002 -0.00002 2.65557 R34 2.65381 -0.00005 -0.00006 -0.00001 -0.00007 2.65374 R35 2.61854 -0.00001 -0.00000 -0.00001 -0.00001 2.61852 R36 2.04569 0.00001 0.00003 -0.00000 0.00003 2.04572 R37 2.65364 -0.00003 -0.00007 0.00001 -0.00006 2.65359 R38 2.04583 0.00001 0.00001 0.00002 0.00003 2.04586 R39 2.65066 -0.00003 -0.00004 -0.00000 -0.00005 2.65062 R40 2.62165 -0.00000 -0.00000 -0.00000 -0.00001 2.62165 R41 2.04616 0.00001 0.00000 0.00001 0.00001 2.04617 R42 2.04373 -0.00000 -0.00000 -0.00001 -0.00002 2.04371 R43 2.64339 -0.00000 0.00003 -0.00002 0.00001 2.64340 R44 2.63814 0.00006 0.00003 0.00008 0.00011 2.63824 R45 2.61560 -0.00001 -0.00004 -0.00000 -0.00004 2.61555 R46 2.04142 -0.00001 -0.00001 -0.00002 -0.00003 2.04138 R47 2.61559 -0.00006 -0.00002 -0.00009 -0.00011 2.61549 R48 2.63084 0.00006 0.00002 0.00008 0.00010 2.63095 R49 2.04500 -0.00002 -0.00002 -0.00002 -0.00004 2.04496 R50 2.61644 -0.00003 0.00002 -0.00006 -0.00004 2.61640 R51 2.04549 0.00001 0.00002 0.00000 0.00002 2.04551 A1 1.55963 0.00001 -0.00005 0.00002 -0.00003 1.55960 A2 1.87239 -0.00003 -0.00010 -0.00009 -0.00019 1.87220 A3 1.90614 -0.00003 0.00002 -0.00004 -0.00002 1.90612 A4 2.11818 0.00002 -0.00024 0.00007 -0.00017 2.11800 A5 2.25882 0.00001 0.00023 -0.00003 0.00020 2.25902 A6 1.79550 0.00003 -0.00005 0.00006 0.00001 1.79551 A7 1.79321 0.00004 -0.00004 0.00006 0.00002 1.79322 A8 1.96671 0.00001 0.00008 -0.00002 0.00005 1.96677 A9 2.00195 -0.00004 0.00006 -0.00008 -0.00002 2.00193 A10 2.12614 0.00002 0.00003 -0.00001 0.00002 2.12616 A11 2.15507 0.00002 -0.00009 0.00009 0.00000 2.15508 A12 1.92797 -0.00000 0.00002 -0.00001 0.00001 1.92798 A13 2.14996 0.00005 0.00012 0.00020 0.00032 2.15028 A14 2.20519 -0.00005 -0.00014 -0.00019 -0.00032 2.20486 A15 1.98790 0.00000 -0.00008 -0.00003 -0.00011 1.98779 A16 1.88964 -0.00000 0.00011 0.00006 0.00017 1.88981 A17 1.85678 -0.00001 -0.00029 -0.00001 -0.00030 1.85647 A18 1.92786 0.00000 0.00011 0.00008 0.00019 1.92804 A19 1.90800 0.00000 0.00006 -0.00007 -0.00001 1.90799 A20 1.89021 0.00000 0.00008 -0.00003 0.00005 1.89026 A21 1.91423 -0.00001 -0.00002 -0.00014 -0.00016 1.91407 A22 1.92390 0.00002 -0.00001 0.00015 0.00014 1.92404 A23 1.86767 -0.00001 -0.00002 -0.00008 -0.00010 1.86757 A24 1.89970 -0.00001 -0.00011 0.00005 -0.00006 1.89965 A25 1.92492 0.00003 0.00013 0.00005 0.00019 1.92511 A26 1.93338 -0.00002 0.00004 -0.00004 -0.00000 1.93338 A27 1.96035 0.00002 0.00010 0.00008 0.00018 1.96054 A28 1.93445 0.00005 0.00014 0.00011 0.00025 1.93470 A29 1.87896 -0.00004 -0.00021 -0.00005 -0.00026 1.87870 A30 1.91370 -0.00006 -0.00011 -0.00019 -0.00029 1.91341 A31 1.89201 0.00002 0.00011 0.00002 0.00014 1.89215 A32 1.88191 0.00001 -0.00004 0.00001 -0.00002 1.88188 A33 1.93659 -0.00004 -0.00014 -0.00010 -0.00025 1.93634 A34 1.91748 0.00002 0.00014 0.00003 0.00018 1.91766 A35 1.93308 0.00002 0.00004 0.00010 0.00015 1.93322 A36 1.89227 0.00000 0.00000 -0.00002 -0.00002 1.89226 A37 1.89680 -0.00000 -0.00004 -0.00005 -0.00009 1.89672 A38 1.88638 -0.00001 -0.00000 0.00003 0.00003 1.88641 A39 1.97979 0.00000 -0.00002 0.00003 0.00000 1.97979 A40 2.13688 0.00003 -0.00030 0.00018 -0.00012 2.13676 A41 2.16624 -0.00003 0.00032 -0.00021 0.00011 2.16635 A42 1.93147 -0.00000 0.00007 -0.00000 0.00007 1.93154 A43 2.09940 -0.00001 -0.00003 -0.00003 -0.00006 2.09934 A44 2.25220 0.00001 -0.00004 0.00003 -0.00000 2.25220 A45 1.98713 -0.00002 -0.00008 -0.00002 -0.00010 1.98703 A46 2.09014 0.00001 0.00000 0.00006 0.00006 2.09020 A47 2.20581 0.00001 0.00008 -0.00004 0.00005 2.20586 A48 2.11562 -0.00001 0.00001 -0.00006 -0.00005 2.11557 A49 2.09819 0.00003 0.00005 0.00007 0.00013 2.09832 A50 2.06937 -0.00002 -0.00007 -0.00002 -0.00008 2.06929 A51 2.11153 0.00001 0.00001 0.00001 0.00003 2.11156 A52 2.10053 0.00001 0.00005 0.00002 0.00007 2.10060 A53 2.07107 -0.00001 -0.00006 -0.00004 -0.00010 2.07098 A54 2.09207 0.00002 0.00008 0.00000 0.00008 2.09216 A55 2.09676 0.00000 0.00002 -0.00000 0.00002 2.09678 A56 2.09434 -0.00003 -0.00010 -0.00000 -0.00010 2.09423 A57 2.09593 0.00002 0.00005 0.00001 0.00006 2.09599 A58 2.09717 0.00003 0.00007 0.00001 0.00008 2.09725 A59 2.09008 -0.00004 -0.00012 -0.00002 -0.00014 2.08994 A60 2.09208 0.00003 0.00007 0.00002 0.00009 2.09217 A61 2.09407 -0.00002 -0.00006 0.00000 -0.00006 2.09401 A62 2.09703 -0.00001 -0.00001 -0.00002 -0.00003 2.09700 A63 2.11121 -0.00000 0.00002 -0.00000 0.00002 2.11124 A64 2.08546 0.00001 0.00003 0.00007 0.00009 2.08556 A65 2.08649 -0.00001 -0.00005 -0.00007 -0.00012 2.08637 A66 2.10085 0.00000 -0.00001 -0.00001 -0.00002 2.10083 A67 2.14918 -0.00002 0.00000 -0.00002 -0.00002 2.14916 A68 2.03311 0.00001 0.00001 0.00003 0.00004 2.03316 A69 2.09303 -0.00004 -0.00004 -0.00009 -0.00013 2.09290 A70 2.09096 0.00000 0.00002 -0.00001 0.00001 2.09097 A71 2.09919 0.00003 0.00002 0.00010 0.00012 2.09931 A72 2.06419 -0.00002 -0.00002 -0.00006 -0.00008 2.06412 A73 2.07156 -0.00004 -0.00007 -0.00006 -0.00013 2.07143 A74 2.14743 0.00006 0.00008 0.00012 0.00020 2.14763 A75 2.05498 -0.00002 -0.00005 -0.00005 -0.00010 2.05488 A76 2.10828 0.00001 0.00006 0.00004 0.00009 2.10837 A77 2.11992 0.00001 -0.00001 0.00002 0.00001 2.11993 A78 2.08074 -0.00000 0.00002 -0.00000 0.00001 2.08076 A79 2.11658 0.00001 0.00001 0.00003 0.00004 2.11662 A80 2.08587 -0.00001 -0.00003 -0.00002 -0.00006 2.08581 A81 2.08229 -0.00002 -0.00001 -0.00005 -0.00006 2.08224 A82 2.04383 0.00002 0.00002 0.00005 0.00008 2.04391 A83 2.15706 -0.00001 -0.00002 -0.00000 -0.00002 2.15704 A84 3.14135 0.00001 -0.00028 0.00027 -0.00000 3.14135 A85 3.14227 -0.00002 -0.00032 0.00006 -0.00026 3.14201 D1 -0.00100 -0.00000 -0.00013 0.00009 -0.00004 -0.00104 D2 3.11635 -0.00000 -0.00005 -0.00026 -0.00030 3.11605 D3 0.00584 0.00000 0.00006 0.00005 0.00012 0.00596 D4 -3.12120 0.00000 -0.00013 0.00014 0.00002 -3.12119 D5 1.32609 -0.00001 -0.00153 0.00075 -0.00078 1.32531 D6 -0.76530 0.00000 -0.00138 0.00068 -0.00069 -0.76599 D7 -2.86901 0.00002 -0.00140 0.00070 -0.00071 -2.86972 D8 -0.00421 -0.00000 0.00017 -0.00014 0.00004 -0.00418 D9 -3.13674 -0.00000 -0.00077 0.00012 -0.00065 -3.13738 D10 0.00419 0.00000 -0.00018 0.00012 -0.00005 0.00414 D11 -3.12626 -0.00000 0.00004 -0.00002 0.00003 -3.12623 D12 3.13576 0.00000 0.00086 -0.00016 0.00070 3.13646 D13 0.00531 -0.00000 0.00108 -0.00030 0.00078 0.00609 D14 -1.60407 -0.00001 -0.00164 -0.00084 -0.00248 -1.60655 D15 2.52733 -0.00002 -0.00181 -0.00097 -0.00278 2.52455 D16 0.49899 -0.00001 -0.00181 -0.00096 -0.00276 0.49623 D17 1.54861 -0.00001 -0.00279 -0.00053 -0.00331 1.54529 D18 -0.60318 -0.00002 -0.00296 -0.00065 -0.00361 -0.60680 D19 -2.63152 -0.00001 -0.00296 -0.00064 -0.00360 -2.63511 D20 0.00301 0.00000 -0.00012 0.00011 -0.00001 0.00300 D21 3.13743 -0.00000 -0.00015 0.00012 -0.00003 3.13740 D22 -0.00061 -0.00000 0.00001 -0.00004 -0.00003 -0.00063 D23 -3.13490 0.00000 0.00005 -0.00005 0.00000 -3.13490 D24 -0.00218 -0.00000 0.00010 -0.00005 0.00005 -0.00213 D25 3.12783 0.00000 -0.00013 0.00010 -0.00003 3.12780 D26 -0.00415 -0.00000 0.00016 -0.00020 -0.00005 -0.00420 D27 -3.12103 -0.00000 0.00008 0.00014 0.00022 -3.12080 D28 0.00890 0.00000 -0.00011 0.00025 0.00014 0.00904 D29 3.13660 0.00001 0.00031 0.00007 0.00038 3.13698 D30 0.96391 -0.00001 -0.00167 -0.00026 -0.00193 0.96198 D31 3.07002 0.00000 -0.00176 -0.00013 -0.00189 3.06813 D32 -1.08876 -0.00001 -0.00170 -0.00011 -0.00182 -1.09058 D33 3.09477 -0.00001 -0.00149 -0.00015 -0.00164 3.09313 D34 -1.08231 0.00000 -0.00159 -0.00002 -0.00160 -1.08391 D35 1.04210 -0.00001 -0.00153 0.00000 -0.00152 1.04057 D36 -1.11018 -0.00000 -0.00129 -0.00018 -0.00147 -1.11165 D37 0.99593 0.00001 -0.00138 -0.00005 -0.00143 0.99449 D38 3.12033 0.00000 -0.00132 -0.00003 -0.00136 3.11897 D39 -1.09376 0.00002 -0.00011 -0.00002 -0.00013 -1.09389 D40 1.05359 -0.00001 -0.00007 -0.00012 -0.00020 1.05339 D41 3.10787 0.00000 -0.00017 -0.00007 -0.00024 3.10764 D42 3.08927 0.00003 -0.00001 0.00003 0.00002 3.08930 D43 -1.04657 -0.00000 0.00003 -0.00007 -0.00004 -1.04661 D44 1.00772 0.00001 -0.00007 -0.00002 -0.00009 1.00763 D45 0.97003 0.00001 -0.00012 -0.00005 -0.00017 0.96986 D46 3.11737 -0.00002 -0.00009 -0.00015 -0.00024 3.11714 D47 -1.11153 -0.00001 -0.00018 -0.00010 -0.00028 -1.11181 D48 -0.01710 0.00001 -0.00019 0.00025 0.00006 -0.01703 D49 3.13432 0.00000 -0.00022 0.00019 -0.00002 3.13430 D50 2.06410 -0.00000 -0.00016 0.00007 -0.00009 2.06401 D51 -1.06767 -0.00001 -0.00018 0.00001 -0.00018 -1.06785 D52 -2.11476 -0.00001 -0.00018 0.00014 -0.00004 -2.11480 D53 1.03665 -0.00001 -0.00021 0.00008 -0.00013 1.03653 D54 1.03502 0.00001 -0.00041 -0.00010 -0.00051 1.03451 D55 3.12726 0.00001 -0.00041 -0.00016 -0.00057 3.12669 D56 -1.07321 0.00003 -0.00030 -0.00004 -0.00033 -1.07354 D57 -1.12395 -0.00002 -0.00058 -0.00016 -0.00075 -1.12469 D58 0.96830 -0.00002 -0.00058 -0.00023 -0.00081 0.96750 D59 3.05101 -0.00001 -0.00046 -0.00010 -0.00057 3.05044 D60 3.10892 -0.00001 -0.00054 -0.00009 -0.00063 3.10829 D61 -1.08201 -0.00001 -0.00054 -0.00015 -0.00069 -1.08271 D62 1.00069 0.00001 -0.00043 -0.00003 -0.00045 1.00024 D63 2.32239 -0.00001 0.00221 -0.00034 0.00187 2.32426 D64 -0.84608 -0.00001 0.00230 -0.00072 0.00158 -0.84450 D65 -1.78672 0.00001 0.00236 -0.00029 0.00207 -1.78465 D66 1.32800 0.00001 0.00245 -0.00067 0.00178 1.32978 D67 0.26990 0.00001 0.00242 -0.00036 0.00206 0.27196 D68 -2.89856 0.00000 0.00250 -0.00073 0.00177 -2.89679 D69 -0.00945 -0.00000 0.00001 -0.00018 -0.00017 -0.00962 D70 -3.13606 -0.00001 -0.00044 0.00002 -0.00042 -3.13649 D71 3.11596 -0.00000 0.00022 -0.00028 -0.00006 3.11590 D72 -0.01065 -0.00001 -0.00023 -0.00008 -0.00031 -0.01096 D73 2.94098 0.00000 0.00052 0.00031 0.00083 2.94182 D74 -0.20403 0.00001 0.00066 0.00028 0.00093 -0.20309 D75 -0.21639 0.00001 0.00100 0.00010 0.00110 -0.21529 D76 2.92179 0.00001 0.00113 0.00007 0.00120 2.92299 D77 3.13170 0.00000 0.00023 0.00003 0.00026 3.13196 D78 -0.02114 0.00000 0.00010 0.00004 0.00014 -0.02100 D79 -0.00653 0.00000 0.00010 0.00006 0.00016 -0.00637 D80 3.12381 -0.00000 -0.00003 0.00007 0.00005 3.12386 D81 -3.13324 -0.00000 -0.00021 -0.00005 -0.00026 -3.13350 D82 0.00103 -0.00000 -0.00018 -0.00011 -0.00029 0.00074 D83 0.00503 -0.00000 -0.00008 -0.00008 -0.00016 0.00487 D84 3.13930 -0.00000 -0.00005 -0.00014 -0.00019 3.13911 D85 0.00396 -0.00000 -0.00006 -0.00001 -0.00007 0.00389 D86 3.13912 -0.00000 -0.00007 0.00003 -0.00004 3.13908 D87 -3.12657 0.00000 0.00006 -0.00002 0.00004 -3.12653 D88 0.00859 0.00000 0.00005 0.00002 0.00007 0.00866 D89 3.14007 0.00000 0.00004 -0.00002 0.00001 3.14008 D90 0.00023 0.00000 0.00001 -0.00003 -0.00002 0.00020 D91 0.00490 0.00000 0.00005 -0.00006 -0.00001 0.00489 D92 -3.13495 -0.00000 0.00002 -0.00007 -0.00005 -3.13499 D93 -3.14155 -0.00000 -0.00002 0.00001 -0.00001 -3.14156 D94 0.00245 -0.00000 -0.00004 -0.00001 -0.00005 0.00240 D95 -0.00170 -0.00000 0.00001 0.00001 0.00002 -0.00168 D96 -3.14089 -0.00000 -0.00001 -0.00001 -0.00002 -3.14091 D97 -0.00098 0.00000 0.00003 0.00004 0.00007 -0.00090 D98 -3.13524 0.00000 -0.00000 0.00010 0.00010 -3.13514 D99 3.13821 0.00000 0.00005 0.00006 0.00011 3.13832 D100 0.00394 0.00000 0.00002 0.00012 0.00014 0.00408 D101 -3.13301 -0.00000 0.00002 -0.00016 -0.00014 -3.13315 D102 0.01158 -0.00001 -0.00006 -0.00019 -0.00025 0.01133 D103 -0.00061 -0.00000 0.00005 -0.00011 -0.00006 -0.00067 D104 -3.13920 -0.00000 -0.00004 -0.00013 -0.00017 -3.13937 D105 -0.00653 0.00000 0.00003 0.00005 0.00009 -0.00645 D106 3.13441 0.00000 -0.00006 0.00022 0.00017 3.13458 D107 -3.13866 -0.00000 0.00001 -0.00001 0.00000 -3.13866 D108 0.00229 0.00000 -0.00008 0.00017 0.00008 0.00237 D109 3.14055 0.00000 -0.00002 0.00004 0.00002 3.14056 D110 -0.00126 0.00000 0.00004 -0.00004 0.00000 -0.00126 D111 -0.00406 0.00000 0.00007 0.00006 0.00013 -0.00393 D112 3.13732 0.00000 0.00012 -0.00001 0.00011 3.13743 D113 -3.14031 -0.00000 -0.00003 0.00005 0.00002 -3.14030 D114 0.00117 0.00000 0.00002 -0.00002 0.00001 0.00118 D115 0.00149 -0.00000 -0.00009 0.00012 0.00004 0.00153 D116 -3.14021 0.00000 -0.00003 0.00005 0.00002 -3.14019 D117 0.00015 0.00000 0.00005 -0.00006 -0.00001 0.00014 D118 -3.14104 0.00000 0.00007 -0.00002 0.00004 -3.14100 D119 -3.14133 -0.00000 -0.00001 0.00001 -0.00000 -3.14133 D120 0.00066 0.00000 0.00001 0.00005 0.00006 0.00071 D121 3.13887 0.00000 -0.00006 0.00009 0.00003 3.13890 D122 -0.00209 -0.00000 0.00003 -0.00008 -0.00005 -0.00214 D123 -0.00311 -0.00000 -0.00007 0.00005 -0.00002 -0.00314 D124 3.13911 -0.00000 0.00002 -0.00012 -0.00010 3.13901 Item Value Threshold Converged? Maximum Force 0.000126 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.015544 0.001800 NO RMS Displacement 0.003175 0.001200 NO Predicted change in Energy=-3.384333D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.935173 8.078146 6.766406 2 9 0 -1.989277 10.802991 2.725798 3 9 0 2.431574 9.270310 -0.050911 4 8 0 1.111585 8.451274 4.496942 5 7 0 1.109282 11.302729 5.049857 6 7 0 2.133282 11.112889 5.925424 7 7 0 2.614102 12.808295 4.510881 8 7 0 -0.482100 7.375863 6.522805 9 7 0 3.723819 4.027190 11.955977 10 6 0 3.007429 12.034580 5.560572 11 6 0 1.417944 12.319631 4.219767 12 6 0 -0.093514 10.482188 5.100689 13 6 0 -0.037524 9.219838 4.182200 14 6 0 -1.342637 8.367004 4.409366 15 6 0 -1.405641 7.134402 3.484329 16 6 0 -1.453068 7.926415 5.850238 17 6 0 -2.152529 7.345836 8.116952 18 6 0 -0.849898 7.041951 7.815191 19 6 0 2.953371 4.537283 11.259760 20 6 0 0.129021 6.403551 8.712294 21 6 0 -0.124285 6.267430 10.087822 22 6 0 0.794867 5.656035 10.925327 23 6 0 2.001864 5.166602 10.400504 24 6 0 2.269789 5.300137 9.030175 25 6 0 1.341262 5.912498 8.201023 26 6 0 0.090662 9.636627 2.712711 27 6 0 1.213262 9.262325 1.966801 28 6 0 1.324061 9.652302 0.643416 29 6 0 0.363116 10.409965 -0.003225 30 6 0 -0.760236 10.790926 0.725661 31 6 0 -0.870269 10.402498 2.050034 32 1 0 3.951803 12.156519 6.069293 33 1 0 0.756071 12.670181 3.443608 34 1 0 0.925106 7.979366 5.331124 35 1 0 -2.198033 9.006840 4.189425 36 1 0 -2.695293 7.174142 9.032393 37 1 0 -1.042101 6.650235 10.515593 38 1 0 0.586658 5.560565 11.983441 39 1 0 3.199020 4.923536 8.621363 40 1 0 1.550738 6.007233 7.144258 41 1 0 1.989139 8.667372 2.426143 42 1 0 0.486464 10.693586 -1.040235 43 1 0 -1.547093 11.383311 0.276656 44 1 0 -0.945055 11.107651 4.836850 45 1 0 -0.207512 10.168888 6.136757 46 1 0 -0.547620 6.480542 3.646919 47 1 0 -2.315608 6.565752 3.685232 48 1 0 -1.420183 7.437578 2.436356 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.964475 0.000000 3 F 8.757798 5.440877 0.000000 4 O 4.654669 4.275846 4.805846 0.000000 5 N 5.449963 3.905388 5.647744 2.904568 0.000000 6 N 5.967090 5.227728 6.261042 3.188828 1.360600 7 N 7.632572 5.329059 5.775864 4.608838 2.195839 8 N 2.563223 5.332359 7.435870 2.792931 4.485794 9 N 9.363977 12.796372 13.165316 9.057234 10.366473 10 C 7.240298 5.875357 6.281842 4.191135 2.097473 11 C 6.589779 4.017623 5.344576 3.890355 1.348485 12 C 4.077874 3.055640 5.863762 2.437496 1.456911 13 C 4.046968 2.904620 4.900838 1.417816 2.531092 14 C 2.859239 3.030936 5.912249 2.457229 3.878223 15 C 3.741944 3.791377 5.637751 3.015951 5.113772 16 C 1.749006 4.280693 7.191665 2.946919 4.313437 17 C 1.724176 6.406490 9.561986 4.998090 5.975239 18 C 2.553825 6.430049 8.809608 4.104191 5.444234 19 C 8.209927 11.684065 12.272126 8.027902 9.366686 20 C 3.997504 7.725309 9.503358 4.788298 6.194861 21 C 4.712917 8.845841 10.878585 6.128172 7.228901 22 C 6.089043 10.073475 11.671315 7.016966 8.155069 23 C 6.786611 10.324689 11.236420 6.814229 8.190127 24 C 6.319305 9.389687 9.912344 5.641038 7.295260 25 C 5.003604 8.061482 8.975416 4.496482 6.248060 26 C 5.293107 2.384685 3.640283 2.372936 3.045609 27 C 6.453526 3.634003 2.357013 2.658901 3.698553 28 C 7.622995 4.079045 1.361834 4.041940 4.710283 29 C 7.883146 3.624332 2.362119 4.964693 5.185309 30 C 6.969944 2.347602 3.619805 4.816663 4.738746 31 C 5.648947 1.367197 4.074063 3.704373 3.705128 32 H 8.034272 6.950354 6.935286 4.926252 3.138173 33 H 6.764100 3.396849 5.155395 4.362921 2.138859 34 H 4.119654 4.822262 5.736051 0.976387 3.340325 35 H 2.836667 2.326358 6.283559 3.369983 4.117011 36 H 2.451421 7.310277 10.638848 6.057533 6.883358 37 H 4.436108 8.878256 11.427257 6.641255 7.493225 38 H 6.779304 10.946343 12.727590 8.042351 9.017769 39 H 7.142882 9.810408 9.730968 5.814910 7.603733 40 H 4.955285 7.419824 7.949465 3.629666 5.711714 41 H 6.590441 4.525312 2.587485 2.259426 3.821404 42 H 8.915815 4.508244 2.605366 6.006585 6.152088 43 H 7.414023 2.555503 4.516842 5.785864 5.463175 44 H 4.106295 2.374818 6.218332 3.376632 2.074543 45 H 3.493966 3.900181 6.786711 2.716470 2.049608 46 H 4.240749 4.648699 5.507481 2.712800 5.288388 47 H 3.487811 4.356741 6.618847 3.994961 6.002584 48 H 4.631939 3.425441 4.937756 3.418105 5.307351 6 7 8 9 10 6 N 0.000000 7 N 2.259761 0.000000 8 N 4.600267 6.568533 0.000000 9 N 9.439519 11.565843 7.643476 0.000000 10 C 1.321651 1.362054 5.899691 10.272912 0.000000 11 C 2.208438 1.324513 5.775378 11.572838 2.098922 12 C 2.456948 3.617987 3.438411 10.160414 3.498179 13 C 3.366730 4.473944 3.012694 10.076850 4.369716 14 C 4.681915 5.949046 2.487872 10.072453 5.805123 15 C 5.857583 7.028884 3.184897 10.379545 6.913589 16 C 4.798039 6.493728 1.303163 8.904166 6.070993 17 C 6.112418 8.097096 2.309229 7.764212 7.425938 18 C 5.389167 7.494563 1.384570 6.866861 6.699896 19 C 8.506838 10.680455 6.503748 1.156937 9.417703 20 C 5.827656 8.052841 2.472392 5.393621 7.065909 21 C 6.775001 9.021305 3.750467 4.828725 7.972681 22 C 7.521147 9.778014 4.895984 3.506299 8.623333 23 C 7.443248 9.667366 5.107589 2.585127 8.461987 24 C 6.591373 8.770120 4.262445 3.506410 7.611503 25 C 5.731468 7.923969 2.877933 4.830181 6.872262 26 C 4.083280 4.434033 4.467205 11.406295 4.729484 27 C 4.465615 4.583515 5.214418 11.553924 4.880535 28 C 5.539654 5.155753 6.558324 12.859812 5.717290 29 C 6.227076 5.585345 7.246325 13.966269 6.370840 30 C 5.959332 5.457456 6.734010 13.855499 6.254465 31 C 4.954253 4.897394 5.414506 12.644283 5.479426 32 H 2.101637 2.154739 6.536042 10.039473 1.079587 33 H 3.237480 2.147190 6.248546 12.488765 3.155017 34 H 3.410549 5.181125 1.940245 8.206166 4.564369 35 H 5.119514 6.140931 3.324029 10.962872 6.176089 36 H 6.962911 8.965346 3.352156 7.723707 8.258234 37 H 7.146188 9.345913 4.096644 5.627527 8.363139 38 H 8.361813 10.605624 5.852871 3.491958 9.435372 39 H 6.834616 8.911095 4.895763 3.492635 7.744165 40 H 5.281349 7.370201 2.528197 5.638749 6.399916 41 H 4.271568 4.678029 4.955568 10.740490 4.711650 42 H 7.169953 6.309813 8.315346 14.960709 7.191953 43 H 6.747360 6.105308 7.497215 14.775032 7.006254 44 H 3.265146 3.958036 4.121045 11.073088 4.123724 45 H 2.532808 4.191831 2.832918 9.329477 3.761467 46 H 5.816998 7.126246 3.012741 9.659429 6.866424 47 H 6.744445 7.997067 3.474169 10.551028 7.858734 48 H 6.189396 7.030200 4.193193 11.345249 7.106117 11 12 13 14 15 11 C 0.000000 12 C 2.537070 0.000000 13 C 3.424691 1.562141 0.000000 14 C 4.824936 2.551909 1.575516 0.000000 15 C 5.949798 3.942330 2.589945 1.542391 0.000000 16 C 5.495588 2.990349 2.541468 1.510770 2.495408 17 C 7.257751 4.813947 4.844316 3.930000 4.697205 18 C 6.776731 4.447007 4.312977 3.687574 4.367352 19 C 10.605846 9.086230 8.997979 8.947086 9.284576 20 C 7.539504 5.452385 5.336756 4.953395 5.497359 21 C 8.569811 6.529673 6.603076 6.175553 6.782303 22 C 9.473978 7.616258 7.672244 7.374011 7.899131 23 C 9.471446 7.793209 7.697736 7.571129 7.957186 24 C 8.552132 6.919517 6.647602 6.618699 6.901430 25 C 7.543715 5.705500 5.384282 5.254006 5.593365 26 C 3.351329 2.539948 1.532822 2.558305 3.015865 27 C 3.803271 3.607906 2.544457 3.646963 3.699945 28 C 4.462482 4.750317 3.816272 4.790161 4.675669 29 C 4.753225 5.124809 4.369748 5.153081 5.101063 30 C 4.392059 4.436294 3.865008 4.447951 4.625685 31 C 3.690401 3.148999 2.576486 3.151636 3.608916 32 H 3.141304 4.483990 5.300937 6.719142 7.784979 33 H 1.078603 2.873156 3.616652 4.884116 5.943021 34 H 4.507316 2.711975 1.945624 2.478419 3.091440 35 H 4.904161 2.726913 2.170995 1.090626 2.151991 36 H 8.158195 5.759403 5.896862 4.962357 5.696122 37 H 8.822205 6.701110 6.908249 6.350089 7.057284 38 H 10.327179 8.488656 8.639400 8.304510 8.870238 39 H 8.789112 7.357618 6.974209 7.086963 7.244305 40 H 6.958207 5.187000 4.649429 4.628150 4.837951 41 H 4.108813 3.845022 2.737940 3.888974 3.872246 42 H 5.583843 6.171873 5.451635 6.201350 6.059664 43 H 5.021580 5.118223 4.713034 5.120469 5.325636 44 H 2.726436 1.089007 2.194543 2.802135 4.222340 45 H 3.307968 1.088388 2.179423 2.742112 4.204639 46 H 6.187613 4.281686 2.837335 2.184517 1.090949 47 H 6.879844 4.720137 3.532820 2.171532 1.091680 48 H 5.921989 4.257743 2.852397 2.182341 1.091043 16 17 18 19 20 16 C 0.000000 17 C 2.442193 0.000000 18 C 2.237662 1.371223 0.000000 19 C 7.756665 6.620833 5.709927 0.000000 20 C 3.607421 2.539252 1.473306 4.236684 0.000000 21 C 4.740782 3.026724 2.508236 3.720056 1.405265 22 C 5.997030 4.407895 3.781397 2.454097 2.428919 23 C 6.344923 5.217533 4.281743 1.428191 2.808494 24 C 5.555988 4.957394 3.773930 2.453625 2.429292 25 C 4.170172 3.777314 2.495137 3.721019 1.404300 26 C 3.892557 6.283744 5.801060 10.356180 6.815369 27 C 4.896432 7.268138 6.587135 10.569441 7.406068 28 C 6.148344 8.559217 7.935640 11.896421 8.780052 29 C 6.612834 9.036295 8.598985 12.963512 9.595125 30 C 5.911575 8.272744 8.020242 12.801022 9.155662 31 C 4.572985 6.913382 6.673134 11.568925 7.834275 32 H 6.866905 8.037315 7.229335 9.273110 7.395658 33 H 5.759815 7.658246 7.305261 11.491927 8.211145 34 H 2.434748 4.199289 3.193740 7.149162 3.814349 35 H 2.116740 4.264560 4.338713 9.823621 5.713898 36 H 3.497878 1.078010 2.214620 6.619788 2.945000 37 H 4.854180 2.733201 2.735426 4.580628 2.164316 38 H 6.882870 5.063603 4.651075 2.678087 3.408879 39 H 6.191796 5.895850 4.640187 2.677811 3.409342 40 H 3.792176 4.056128 2.698860 4.589716 2.153389 41 H 4.911439 7.161366 6.304281 9.798988 6.935461 42 H 7.674479 10.100781 9.671549 13.974104 10.660394 43 H 6.559252 8.839570 8.727141 13.702221 9.938177 44 H 3.377172 5.135008 5.040782 9.981044 6.188801 45 H 2.581121 3.959026 3.606596 8.243259 4.574321 46 H 2.786575 4.827594 4.216758 8.601659 5.110949 47 H 2.698635 4.502806 4.408133 9.447238 5.592305 48 H 3.448860 5.728343 5.423432 10.266067 6.546499 21 22 23 24 25 21 C 0.000000 22 C 1.385663 0.000000 23 C 2.414561 1.404217 0.000000 24 C 2.790316 2.427686 1.402646 0.000000 25 C 2.415329 2.790368 2.414638 1.387315 0.000000 26 C 8.111100 9.153583 9.095932 7.966435 6.749422 27 C 8.758390 9.666208 9.408729 8.167401 7.078365 28 C 10.136660 11.043908 10.760191 9.495972 8.432310 29 C 10.919129 11.925582 11.765030 10.552159 9.407107 30 C 10.417125 11.524697 11.526700 10.406477 9.170408 31 C 9.069802 10.201589 10.266163 9.198719 7.930046 32 H 8.212456 8.706527 8.451071 7.655453 7.095562 33 H 9.269079 10.255529 10.307963 9.371159 8.285030 34 H 5.163150 6.058873 5.896581 4.761241 3.561102 35 H 6.826117 8.096772 8.424017 7.558700 6.180168 36 H 2.923377 4.250772 5.288216 5.306971 4.310069 37 H 1.082549 2.128560 3.388235 3.872705 3.403220 38 H 2.144404 1.082622 2.159561 3.409183 3.872979 39 H 3.873102 3.409510 2.158150 1.082787 2.146159 40 H 3.396760 3.871843 3.393128 2.138622 1.081484 41 H 8.302265 9.095634 8.708960 7.418239 6.431043 42 H 11.991560 12.986405 12.795878 11.562124 10.439843 43 H 11.155967 12.315871 12.398987 11.322442 10.053257 44 H 7.188470 8.355657 8.656480 7.851523 6.598069 45 H 5.553307 6.655901 6.934245 6.181717 4.977626 46 H 6.458317 7.446967 7.337385 6.189556 4.962903 47 H 6.773777 7.932315 8.105126 7.155143 5.847376 48 H 7.848154 8.952261 8.960770 7.852579 6.571364 26 27 28 29 30 26 C 0.000000 27 C 1.398826 0.000000 28 C 2.409046 1.384091 0.000000 29 C 2.837004 2.433275 1.384057 0.000000 30 C 2.450469 2.787784 2.376451 1.392237 0.000000 31 C 1.396098 2.376558 2.712279 2.395239 1.384539 32 H 5.703061 5.718951 6.528114 7.266677 7.254140 33 H 3.190522 3.742121 4.155873 4.140489 3.635660 34 H 3.209190 3.612158 4.993245 5.888882 5.652923 35 H 2.795610 4.079492 5.039439 5.109458 4.153057 36 H 7.332378 8.340258 9.626600 10.073074 9.264306 37 H 8.431290 9.219084 10.586360 11.258585 10.633322 38 H 10.139365 10.697136 12.078172 12.932394 12.486328 39 H 8.172349 8.188499 9.461730 10.607864 10.603965 40 H 5.911254 6.124995 7.456464 8.478267 8.332028 41 H 2.150765 1.080254 2.142553 3.403294 3.867839 42 H 3.918983 3.408667 2.149540 1.082148 2.163822 43 H 3.415774 3.869720 3.372600 2.162090 1.082437 44 H 2.783629 4.037418 4.985160 5.062056 4.127511 45 H 3.477974 4.497664 5.726201 6.171152 5.474705 46 H 3.352763 3.696189 4.752292 5.439977 5.211368 47 H 4.020721 4.762082 5.659207 5.963074 5.387980 48 H 2.682320 3.238088 3.956073 4.238726 3.821904 31 32 33 34 35 31 C 0.000000 32 H 6.517929 0.000000 33 H 3.119201 4.167825 0.000000 34 H 4.456511 5.210987 5.059153 0.000000 35 H 2.878856 7.160646 4.764771 3.480399 0.000000 36 H 7.906095 8.819746 8.564629 5.239759 5.201960 37 H 9.261463 8.661861 9.459712 5.702211 6.849100 38 H 11.146278 9.476706 11.113239 7.086498 8.965377 39 H 9.474202 7.706866 9.632635 5.033334 8.089723 40 H 7.150577 6.688377 7.662975 2.751032 5.637549 41 H 3.365759 5.412830 4.310240 3.169295 4.555964 42 H 3.387510 8.043266 4.907593 6.939281 6.115634 43 H 2.136575 8.024360 4.121915 6.576189 4.623970 44 H 2.875617 5.157350 2.697490 3.678040 2.530320 45 H 4.146700 4.610328 3.799738 2.593429 3.017388 46 H 4.246868 7.637369 6.328710 2.692944 3.066000 47 H 4.414011 8.730455 6.837956 3.899935 2.495384 48 H 3.040132 8.020278 5.755934 3.764784 2.478081 36 37 38 39 40 36 H 0.000000 37 H 2.281973 0.000000 38 H 4.699310 2.448431 0.000000 39 H 6.322745 4.955472 4.305091 0.000000 40 H 4.791191 4.301414 4.954458 2.464361 0.000000 41 H 8.235058 8.871102 10.146977 7.338996 5.434072 42 H 11.134087 12.337842 13.999074 11.575747 9.491075 43 H 9.782556 11.291273 13.247871 11.571016 9.255416 44 H 6.011523 7.219840 9.175514 8.350998 6.129223 45 H 4.852038 5.679055 7.486726 6.729892 4.628810 46 H 5.839257 6.888541 8.463483 6.419242 4.105911 47 H 5.395038 6.948582 8.848379 7.581121 5.217800 48 H 6.723319 8.126311 9.934657 8.118605 5.747747 41 42 43 44 45 41 H 0.000000 42 H 4.287115 0.000000 43 H 4.949905 2.518983 0.000000 44 H 4.513974 6.063071 4.608016 0.000000 45 H 4.566013 7.229531 6.132706 1.764937 0.000000 46 H 3.564781 6.386586 6.032807 4.794166 4.463056 47 H 4.953075 6.871728 5.951292 4.881955 4.841139 48 H 3.624358 5.130650 4.499913 4.411072 4.756427 46 47 48 46 H 0.000000 47 H 1.770455 0.000000 48 H 1.772779 1.766793 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): 0.2256798 0.0705476 0.0648283 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 3100.6735043482 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ 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-111028.chk" B after Tr= 0.000747 -0.000734 0.000839 Rot= 1.000000 0.000024 -0.000007 -0.000029 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41292300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 946. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3622 1040. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2214. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-15 for 2763 2617. Error on total polarization charges = 0.02260 SCF Done: E(RB3LYP) = -1795.82749046 A.U. after 10 cycles NFock= 10 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 0.000040120 -0.000005113 -0.000013660 2 9 0.000010193 -0.000000395 0.000002710 3 9 0.000036593 -0.000012461 -0.000028478 4 8 0.000015209 0.000013089 0.000000108 5 7 -0.000025211 -0.000006432 -0.000021185 6 7 -0.000007273 0.000001124 0.000001962 7 7 0.000019515 -0.000030144 0.000046200 8 7 0.000022306 -0.000011785 -0.000003708 9 7 -0.000027443 0.000019328 -0.000032903 10 6 0.000039709 0.000053728 -0.000031567 11 6 -0.000047952 -0.000049098 0.000006577 12 6 0.000017776 0.000015070 -0.000000899 13 6 -0.000066378 -0.000016392 0.000014306 14 6 0.000098197 0.000034170 -0.000000485 15 6 -0.000027588 -0.000005265 0.000002448 16 6 -0.000092393 0.000001466 0.000018222 17 6 0.000002753 0.000007175 0.000024353 18 6 -0.000001269 -0.000010491 0.000002143 19 6 0.000032895 -0.000032985 0.000042349 20 6 0.000009812 -0.000001264 -0.000012895 21 6 0.000010567 -0.000010663 -0.000001639 22 6 -0.000010833 0.000009579 -0.000024598 23 6 0.000010875 -0.000001026 -0.000011879 24 6 -0.000025362 0.000007613 0.000009904 25 6 -0.000012827 0.000008394 0.000004763 26 6 0.000036184 -0.000020206 -0.000011735 27 6 0.000020025 -0.000022470 0.000005004 28 6 -0.000094794 0.000038504 0.000023617 29 6 0.000054518 -0.000016171 -0.000019782 30 6 -0.000015460 -0.000001297 0.000033401 31 6 -0.000035330 0.000028876 -0.000033032 32 1 0.000005140 -0.000005032 0.000006460 33 1 0.000015679 0.000009661 -0.000012319 34 1 -0.000013297 -0.000003399 -0.000008945 35 1 -0.000002757 0.000011307 -0.000007121 36 1 -0.000005151 0.000003039 -0.000000051 37 1 0.000001577 -0.000000101 0.000003867 38 1 0.000003887 -0.000003847 0.000004478 39 1 0.000004668 -0.000003323 -0.000001202 40 1 0.000003083 -0.000002905 -0.000003311 41 1 -0.000007982 0.000007027 0.000005666 42 1 -0.000001425 -0.000001570 0.000005565 43 1 -0.000005973 0.000001881 0.000002939 44 1 -0.000006461 0.000008679 0.000009278 45 1 0.000009941 -0.000008953 0.000005625 46 1 0.000006320 0.000005717 0.000003723 47 1 0.000001803 -0.000000371 0.000001158 48 1 0.000003816 -0.000002269 -0.000005433 ------------------------------------------------------------------- Cartesian Forces: Max 0.000098197 RMS 0.000023501 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000052695 RMS 0.000011248 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= -5.04D-07 DEPred=-3.38D-07 R= 1.49D+00 Trust test= 1.49D+00 RLast= 1.08D-02 DXMaxT set to 4.24D-01 ITU= 0 0 1 1 1 1 1 0 1 0 1 0 -1 1 0 Eigenvalues --- 0.00126 0.00227 0.00234 0.00374 0.00668 Eigenvalues --- 0.00808 0.00952 0.01262 0.01549 0.01586 Eigenvalues --- 0.01761 0.01821 0.01943 0.02043 0.02055 Eigenvalues --- 0.02113 0.02123 0.02143 0.02157 0.02159 Eigenvalues --- 0.02160 0.02187 0.02193 0.02202 0.02205 Eigenvalues --- 0.02228 0.02236 0.02256 0.02273 0.02285 Eigenvalues --- 0.02359 0.02423 0.02478 0.02512 0.02713 Eigenvalues --- 0.03551 0.04331 0.04435 0.04790 0.05060 Eigenvalues --- 0.05382 0.05452 0.05585 0.05802 0.05987 Eigenvalues --- 0.06887 0.08077 0.08579 0.09716 0.12828 Eigenvalues --- 0.15335 0.15798 0.15938 0.15993 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16003 0.16006 Eigenvalues --- 0.16017 0.16082 0.16121 0.16700 0.17364 Eigenvalues --- 0.18145 0.19316 0.20617 0.22021 0.22054 Eigenvalues --- 0.22408 0.22857 0.22950 0.23509 0.23781 Eigenvalues --- 0.24223 0.24301 0.24690 0.24898 0.24980 Eigenvalues --- 0.25018 0.25184 0.25255 0.25637 0.25715 Eigenvalues --- 0.26977 0.27151 0.28298 0.28678 0.29417 Eigenvalues --- 0.30257 0.32151 0.34253 0.34589 0.34730 Eigenvalues --- 0.34782 0.34814 0.35081 0.35185 0.35483 Eigenvalues --- 0.35630 0.35649 0.35683 0.35694 0.35733 Eigenvalues --- 0.35783 0.35950 0.36140 0.36245 0.36874 Eigenvalues --- 0.37140 0.37697 0.41162 0.41457 0.42013 Eigenvalues --- 0.42178 0.42820 0.43804 0.45191 0.45831 Eigenvalues --- 0.46344 0.46401 0.46574 0.46755 0.47194 Eigenvalues --- 0.47776 0.48202 0.48628 0.49226 0.50429 Eigenvalues --- 0.51393 0.51713 0.53154 0.54242 0.59243 Eigenvalues --- 0.64480 0.64786 1.30829 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-3.49648111D-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: 1.16533 0.44220 -0.73364 0.02187 0.10424 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00168606 RMS(Int)= 0.00000110 Iteration 2 RMS(Cart)= 0.00000170 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30514 -0.00003 0.00004 -0.00013 -0.00009 3.30505 R2 3.25822 0.00001 -0.00004 0.00003 -0.00001 3.25822 R3 2.58363 -0.00001 -0.00005 -0.00001 -0.00005 2.58357 R4 2.57349 0.00005 0.00011 0.00009 0.00020 2.57370 R5 2.67928 -0.00001 0.00008 -0.00002 0.00007 2.67935 R6 1.84510 -0.00000 0.00006 -0.00003 0.00003 1.84513 R7 2.57116 0.00002 0.00003 0.00003 0.00006 2.57122 R8 2.54827 -0.00003 -0.00005 -0.00004 -0.00010 2.54817 R9 2.75316 -0.00002 -0.00001 -0.00000 -0.00002 2.75315 R10 2.49756 0.00003 0.00000 0.00004 0.00004 2.49760 R11 2.57391 -0.00004 -0.00005 -0.00006 -0.00011 2.57380 R12 2.50297 0.00003 0.00002 0.00007 0.00009 2.50305 R13 2.46262 0.00002 -0.00009 0.00007 -0.00001 2.46261 R14 2.61646 0.00000 0.00005 -0.00000 0.00005 2.61651 R15 2.18629 -0.00005 -0.00005 0.00001 -0.00005 2.18625 R16 2.04012 0.00001 0.00000 0.00001 0.00001 2.04014 R17 2.03826 0.00000 0.00001 -0.00001 0.00000 2.03827 R18 2.95202 0.00000 0.00001 -0.00001 0.00000 2.95202 R19 2.05792 0.00001 0.00005 -0.00001 0.00004 2.05797 R20 2.05676 0.00001 0.00003 -0.00001 0.00002 2.05677 R21 2.97729 -0.00005 -0.00022 -0.00012 -0.00033 2.97696 R22 2.89661 0.00002 0.00002 0.00001 0.00003 2.89664 R23 2.91470 0.00001 0.00003 0.00002 0.00005 2.91475 R24 2.85494 0.00002 -0.00000 0.00006 0.00006 2.85500 R25 2.06099 0.00001 0.00006 -0.00001 0.00005 2.06103 R26 2.06159 0.00000 0.00002 0.00000 0.00003 2.06162 R27 2.06298 -0.00000 0.00000 -0.00001 -0.00001 2.06297 R28 2.06177 0.00000 0.00001 -0.00000 0.00001 2.06178 R29 2.59124 0.00001 0.00001 0.00000 0.00002 2.59125 R30 2.03714 0.00000 -0.00000 -0.00000 -0.00000 2.03714 R31 2.78414 -0.00001 -0.00004 0.00000 -0.00004 2.78411 R32 2.69889 0.00002 0.00006 -0.00001 0.00005 2.69894 R33 2.65557 -0.00000 -0.00001 0.00001 0.00000 2.65557 R34 2.65374 -0.00002 -0.00003 -0.00002 -0.00005 2.65370 R35 2.61852 -0.00001 -0.00003 0.00000 -0.00003 2.61849 R36 2.04572 0.00000 0.00002 -0.00002 0.00000 2.04573 R37 2.65359 -0.00000 -0.00003 0.00001 -0.00002 2.65357 R38 2.04586 0.00000 0.00002 -0.00000 0.00002 2.04588 R39 2.65062 -0.00001 -0.00003 -0.00001 -0.00004 2.65058 R40 2.62165 -0.00000 -0.00002 0.00002 0.00000 2.62165 R41 2.04617 0.00000 0.00002 -0.00000 0.00001 2.04618 R42 2.04371 0.00000 -0.00001 0.00001 -0.00001 2.04370 R43 2.64340 -0.00001 0.00002 -0.00003 -0.00001 2.64338 R44 2.63824 0.00003 0.00007 0.00003 0.00010 2.63834 R45 2.61555 0.00001 -0.00002 0.00001 -0.00001 2.61554 R46 2.04138 -0.00001 -0.00003 0.00000 -0.00002 2.04136 R47 2.61549 -0.00003 -0.00005 -0.00005 -0.00010 2.61539 R48 2.63095 0.00003 0.00004 0.00004 0.00009 2.63103 R49 2.04496 -0.00001 -0.00003 -0.00000 -0.00003 2.04494 R50 2.61640 -0.00002 -0.00002 -0.00003 -0.00005 2.61635 R51 2.04551 0.00000 0.00002 -0.00000 0.00001 2.04552 A1 1.55960 0.00001 -0.00003 0.00005 0.00002 1.55963 A2 1.87220 -0.00002 -0.00001 -0.00016 -0.00017 1.87204 A3 1.90612 -0.00001 0.00003 -0.00005 -0.00002 1.90611 A4 2.11800 0.00001 -0.00010 0.00004 -0.00005 2.11795 A5 2.25902 0.00000 0.00007 0.00000 0.00007 2.25909 A6 1.79551 0.00002 -0.00007 0.00009 0.00003 1.79554 A7 1.79322 0.00003 -0.00003 0.00008 0.00005 1.79327 A8 1.96677 0.00000 0.00003 0.00000 0.00003 1.96679 A9 2.00193 -0.00003 0.00006 -0.00011 -0.00005 2.00188 A10 2.12616 0.00001 -0.00002 0.00000 -0.00001 2.12615 A11 2.15508 0.00002 -0.00005 0.00011 0.00006 2.15513 A12 1.92798 -0.00001 0.00000 -0.00001 -0.00001 1.92797 A13 2.15028 0.00002 0.00018 0.00006 0.00024 2.15052 A14 2.20486 -0.00002 -0.00019 -0.00004 -0.00023 2.20463 A15 1.98779 -0.00001 -0.00007 0.00001 -0.00006 1.98774 A16 1.88981 0.00000 0.00002 0.00008 0.00010 1.88991 A17 1.85647 0.00000 -0.00011 -0.00004 -0.00015 1.85632 A18 1.92804 0.00000 0.00007 0.00005 0.00012 1.92817 A19 1.90799 0.00000 0.00006 -0.00010 -0.00003 1.90796 A20 1.89026 -0.00000 0.00003 -0.00001 0.00002 1.89028 A21 1.91407 -0.00000 -0.00005 -0.00007 -0.00012 1.91395 A22 1.92404 0.00000 0.00006 -0.00002 0.00005 1.92409 A23 1.86757 -0.00000 0.00002 -0.00011 -0.00009 1.86747 A24 1.89965 0.00000 -0.00008 0.00009 0.00001 1.89966 A25 1.92511 0.00001 0.00008 0.00008 0.00016 1.92527 A26 1.93338 -0.00001 -0.00004 0.00003 -0.00001 1.93337 A27 1.96054 0.00000 0.00008 0.00001 0.00009 1.96063 A28 1.93470 0.00002 0.00017 0.00002 0.00019 1.93489 A29 1.87870 -0.00001 -0.00015 -0.00000 -0.00016 1.87854 A30 1.91341 -0.00002 -0.00014 -0.00006 -0.00020 1.91321 A31 1.89215 0.00001 0.00008 -0.00002 0.00006 1.89221 A32 1.88188 0.00000 -0.00004 0.00007 0.00002 1.88191 A33 1.93634 -0.00002 -0.00017 -0.00001 -0.00018 1.93616 A34 1.91766 0.00001 0.00012 -0.00003 0.00010 1.91776 A35 1.93322 0.00001 0.00009 0.00001 0.00011 1.93333 A36 1.89226 0.00000 -0.00001 0.00001 -0.00000 1.89226 A37 1.89672 -0.00000 -0.00006 -0.00001 -0.00006 1.89665 A38 1.88641 -0.00000 0.00002 0.00003 0.00005 1.88646 A39 1.97979 -0.00000 0.00001 -0.00002 -0.00000 1.97979 A40 2.13676 0.00004 -0.00009 0.00016 0.00007 2.13683 A41 2.16635 -0.00004 0.00007 -0.00014 -0.00007 2.16628 A42 1.93154 -0.00001 0.00005 -0.00004 0.00000 1.93154 A43 2.09934 0.00000 -0.00006 -0.00001 -0.00007 2.09927 A44 2.25220 0.00001 0.00002 0.00005 0.00007 2.25227 A45 1.98703 0.00000 -0.00006 0.00001 -0.00005 1.98698 A46 2.09020 -0.00001 0.00001 -0.00002 -0.00002 2.09019 A47 2.20586 0.00001 0.00006 0.00001 0.00007 2.20593 A48 2.11557 0.00000 -0.00002 0.00003 0.00000 2.11557 A49 2.09832 0.00000 0.00008 -0.00001 0.00006 2.09839 A50 2.06929 -0.00000 -0.00006 -0.00001 -0.00007 2.06922 A51 2.11156 0.00000 0.00001 0.00002 0.00003 2.11159 A52 2.10060 0.00000 0.00008 -0.00002 0.00006 2.10066 A53 2.07098 -0.00000 -0.00010 0.00001 -0.00009 2.07088 A54 2.09216 0.00001 0.00006 -0.00001 0.00005 2.09221 A55 2.09678 0.00000 0.00000 0.00001 0.00001 2.09679 A56 2.09423 -0.00001 -0.00006 -0.00000 -0.00006 2.09417 A57 2.09599 0.00000 0.00003 -0.00000 0.00003 2.09603 A58 2.09725 0.00001 0.00006 0.00001 0.00006 2.09731 A59 2.08994 -0.00001 -0.00009 -0.00001 -0.00010 2.08985 A60 2.09217 0.00001 0.00006 0.00001 0.00006 2.09224 A61 2.09401 -0.00001 -0.00003 -0.00000 -0.00004 2.09398 A62 2.09700 -0.00000 -0.00002 -0.00001 -0.00003 2.09697 A63 2.11124 -0.00000 0.00002 0.00000 0.00002 2.11125 A64 2.08556 0.00001 0.00007 -0.00000 0.00007 2.08562 A65 2.08637 -0.00000 -0.00009 0.00000 -0.00009 2.08628 A66 2.10083 0.00000 0.00002 -0.00004 -0.00001 2.10082 A67 2.14916 -0.00001 -0.00002 0.00001 -0.00002 2.14914 A68 2.03316 0.00000 0.00000 0.00003 0.00003 2.03319 A69 2.09290 -0.00002 -0.00007 -0.00003 -0.00011 2.09279 A70 2.09097 -0.00000 0.00001 -0.00001 -0.00000 2.09097 A71 2.09931 0.00002 0.00007 0.00004 0.00011 2.09942 A72 2.06412 -0.00001 -0.00004 -0.00003 -0.00006 2.06406 A73 2.07143 -0.00002 -0.00009 -0.00001 -0.00009 2.07134 A74 2.14763 0.00002 0.00012 0.00003 0.00015 2.14779 A75 2.05488 -0.00001 -0.00006 -0.00001 -0.00007 2.05481 A76 2.10837 0.00000 0.00006 -0.00001 0.00005 2.10842 A77 2.11993 0.00000 0.00000 0.00002 0.00002 2.11995 A78 2.08076 -0.00000 0.00000 0.00000 0.00000 2.08076 A79 2.11662 0.00001 0.00003 0.00001 0.00003 2.11665 A80 2.08581 -0.00000 -0.00003 -0.00001 -0.00003 2.08578 A81 2.08224 -0.00001 -0.00005 0.00000 -0.00004 2.08220 A82 2.04391 0.00001 0.00004 0.00001 0.00005 2.04396 A83 2.15704 -0.00000 0.00001 -0.00002 -0.00001 2.15703 A84 3.14135 0.00001 0.00001 -0.00003 -0.00002 3.14132 A85 3.14201 -0.00000 -0.00045 0.00050 0.00006 3.14206 D1 -0.00104 0.00000 -0.00004 0.00001 -0.00003 -0.00107 D2 3.11605 0.00000 -0.00005 0.00001 -0.00004 3.11601 D3 0.00596 -0.00000 -0.00006 0.00000 -0.00005 0.00590 D4 -3.12119 -0.00000 -0.00015 0.00007 -0.00009 -3.12127 D5 1.32531 0.00001 -0.00065 0.00090 0.00025 1.32556 D6 -0.76599 0.00000 -0.00057 0.00084 0.00028 -0.76571 D7 -2.86972 0.00001 -0.00057 0.00089 0.00032 -2.86940 D8 -0.00418 0.00000 0.00005 0.00011 0.00016 -0.00402 D9 -3.13738 0.00000 -0.00035 0.00031 -0.00004 -3.13742 D10 0.00414 -0.00000 -0.00007 -0.00008 -0.00014 0.00399 D11 -3.12623 -0.00000 0.00001 -0.00012 -0.00011 -3.12634 D12 3.13646 -0.00000 0.00037 -0.00030 0.00007 3.13653 D13 0.00609 -0.00001 0.00045 -0.00034 0.00011 0.00620 D14 -1.60655 -0.00001 -0.00111 -0.00060 -0.00172 -1.60826 D15 2.52455 -0.00001 -0.00117 -0.00073 -0.00191 2.52264 D16 0.49623 -0.00001 -0.00115 -0.00074 -0.00190 0.49433 D17 1.54529 -0.00001 -0.00160 -0.00035 -0.00195 1.54334 D18 -0.60680 -0.00001 -0.00166 -0.00048 -0.00215 -0.60894 D19 -2.63511 -0.00001 -0.00164 -0.00049 -0.00214 -2.63725 D20 0.00300 -0.00000 -0.00002 -0.00011 -0.00013 0.00288 D21 3.13740 -0.00000 -0.00009 0.00000 -0.00008 3.13732 D22 -0.00063 0.00000 -0.00002 0.00006 0.00004 -0.00059 D23 -3.13490 0.00000 0.00005 -0.00005 0.00000 -3.13490 D24 -0.00213 0.00000 0.00005 0.00001 0.00006 -0.00207 D25 3.12780 0.00000 -0.00003 0.00005 0.00003 3.12783 D26 -0.00420 0.00000 0.00012 -0.00002 0.00010 -0.00410 D27 -3.12080 -0.00000 0.00014 -0.00002 0.00011 -3.12069 D28 0.00904 -0.00000 -0.00017 0.00002 -0.00015 0.00889 D29 3.13698 -0.00000 0.00018 -0.00010 0.00008 3.13706 D30 0.96198 -0.00000 -0.00058 -0.00017 -0.00076 0.96122 D31 3.06813 0.00000 -0.00058 -0.00018 -0.00076 3.06736 D32 -1.09058 0.00000 -0.00063 -0.00004 -0.00067 -1.09125 D33 3.09313 -0.00000 -0.00055 -0.00003 -0.00058 3.09255 D34 -1.08391 0.00000 -0.00055 -0.00003 -0.00058 -1.08449 D35 1.04057 -0.00000 -0.00060 0.00011 -0.00049 1.04008 D36 -1.11165 0.00000 -0.00044 -0.00006 -0.00050 -1.11216 D37 0.99449 0.00000 -0.00044 -0.00007 -0.00051 0.99399 D38 3.11897 0.00000 -0.00048 0.00007 -0.00041 3.11856 D39 -1.09389 0.00001 -0.00013 0.00007 -0.00006 -1.09395 D40 1.05339 -0.00001 -0.00014 0.00001 -0.00013 1.05327 D41 3.10764 0.00000 -0.00018 0.00010 -0.00009 3.10755 D42 3.08930 0.00001 -0.00007 0.00011 0.00005 3.08934 D43 -1.04661 -0.00000 -0.00007 0.00005 -0.00002 -1.04663 D44 1.00763 0.00001 -0.00012 0.00014 0.00002 1.00765 D45 0.96986 -0.00000 -0.00009 -0.00006 -0.00016 0.96970 D46 3.11714 -0.00001 -0.00009 -0.00012 -0.00022 3.11692 D47 -1.11181 -0.00000 -0.00014 -0.00004 -0.00018 -1.11199 D48 -0.01703 0.00000 -0.00028 0.00052 0.00024 -0.01679 D49 3.13430 0.00000 -0.00045 0.00056 0.00011 3.13441 D50 2.06401 -0.00000 -0.00028 0.00041 0.00013 2.06414 D51 -1.06785 -0.00000 -0.00045 0.00045 0.00001 -1.06784 D52 -2.11480 0.00000 -0.00035 0.00059 0.00025 -2.11455 D53 1.03653 0.00000 -0.00052 0.00064 0.00012 1.03665 D54 1.03451 0.00001 -0.00036 0.00014 -0.00022 1.03429 D55 3.12669 0.00000 -0.00040 0.00013 -0.00027 3.12642 D56 -1.07354 0.00001 -0.00024 0.00015 -0.00009 -1.07363 D57 -1.12469 -0.00001 -0.00053 0.00016 -0.00037 -1.12506 D58 0.96750 -0.00001 -0.00057 0.00014 -0.00042 0.96707 D59 3.05044 -0.00000 -0.00041 0.00017 -0.00024 3.05020 D60 3.10829 -0.00000 -0.00045 0.00013 -0.00032 3.10797 D61 -1.08271 -0.00001 -0.00048 0.00011 -0.00037 -1.08308 D62 1.00024 0.00000 -0.00032 0.00013 -0.00019 1.00005 D63 2.32426 -0.00000 0.00097 -0.00074 0.00023 2.32449 D64 -0.84450 -0.00000 0.00095 -0.00073 0.00022 -0.84428 D65 -1.78465 -0.00000 0.00109 -0.00076 0.00033 -1.78432 D66 1.32978 -0.00000 0.00107 -0.00075 0.00032 1.33009 D67 0.27196 -0.00000 0.00108 -0.00078 0.00030 0.27226 D68 -2.89679 -0.00000 0.00106 -0.00077 0.00029 -2.89651 D69 -0.00962 0.00000 0.00013 -0.00001 0.00012 -0.00950 D70 -3.13649 0.00000 -0.00023 0.00011 -0.00012 -3.13661 D71 3.11590 0.00000 0.00024 -0.00008 0.00016 3.11606 D72 -0.01096 -0.00000 -0.00013 0.00004 -0.00009 -0.01105 D73 2.94182 0.00000 0.00156 0.00030 0.00187 2.94368 D74 -0.20309 0.00000 0.00163 0.00030 0.00194 -0.20116 D75 -0.21529 0.00001 0.00195 0.00017 0.00212 -0.21317 D76 2.92299 0.00001 0.00202 0.00017 0.00219 2.92518 D77 3.13196 0.00000 0.00023 -0.00005 0.00018 3.13214 D78 -0.02100 0.00000 0.00019 0.00002 0.00022 -0.02078 D79 -0.00637 0.00000 0.00016 -0.00005 0.00011 -0.00626 D80 3.12386 -0.00000 0.00013 0.00002 0.00015 3.12401 D81 -3.13350 -0.00000 -0.00023 0.00005 -0.00019 -3.13368 D82 0.00074 -0.00000 -0.00020 0.00003 -0.00017 0.00057 D83 0.00487 -0.00000 -0.00017 0.00005 -0.00012 0.00475 D84 3.13911 0.00000 -0.00013 0.00003 -0.00010 3.13900 D85 0.00389 0.00000 -0.00007 0.00003 -0.00004 0.00385 D86 3.13908 0.00000 -0.00003 0.00004 0.00001 3.13908 D87 -3.12653 0.00000 -0.00003 -0.00004 -0.00007 -3.12660 D88 0.00866 0.00000 0.00000 -0.00003 -0.00003 0.00863 D89 3.14008 0.00000 0.00004 -0.00005 -0.00001 3.14007 D90 0.00020 -0.00000 -0.00003 -0.00001 -0.00004 0.00016 D91 0.00489 0.00000 0.00001 -0.00006 -0.00005 0.00483 D92 -3.13499 -0.00000 -0.00006 -0.00002 -0.00008 -3.13508 D93 -3.14156 -0.00000 -0.00005 0.00006 0.00001 -3.14156 D94 0.00240 -0.00000 -0.00006 0.00002 -0.00004 0.00235 D95 -0.00168 -0.00000 0.00002 0.00001 0.00003 -0.00165 D96 -3.14091 -0.00000 0.00001 -0.00003 -0.00002 -3.14093 D97 -0.00090 0.00000 0.00008 -0.00003 0.00005 -0.00086 D98 -3.13514 -0.00000 0.00004 -0.00001 0.00003 -3.13511 D99 3.13832 0.00000 0.00009 0.00001 0.00010 3.13842 D100 0.00408 0.00000 0.00005 0.00003 0.00008 0.00416 D101 -3.13315 -0.00000 -0.00013 0.00001 -0.00011 -3.13326 D102 0.01133 -0.00000 -0.00020 -0.00001 -0.00021 0.01112 D103 -0.00067 0.00000 0.00004 -0.00003 0.00001 -0.00066 D104 -3.13937 -0.00000 -0.00004 -0.00005 -0.00010 -3.13947 D105 -0.00645 0.00000 0.00015 0.00001 0.00016 -0.00629 D106 3.13458 0.00000 0.00011 0.00001 0.00012 3.13470 D107 -3.13866 0.00000 -0.00002 0.00006 0.00004 -3.13862 D108 0.00237 -0.00000 -0.00006 0.00006 0.00000 0.00237 D109 3.14056 -0.00000 -0.00001 -0.00001 -0.00002 3.14054 D110 -0.00126 0.00000 0.00001 -0.00001 0.00001 -0.00125 D111 -0.00393 0.00000 0.00007 0.00001 0.00008 -0.00385 D112 3.13743 0.00000 0.00009 0.00002 0.00011 3.13754 D113 -3.14030 -0.00000 -0.00002 0.00003 0.00000 -3.14029 D114 0.00118 0.00000 0.00002 0.00002 0.00004 0.00122 D115 0.00153 -0.00000 -0.00005 0.00002 -0.00003 0.00150 D116 -3.14019 -0.00000 -0.00000 0.00001 0.00001 -3.14018 D117 0.00014 0.00000 0.00003 0.00001 0.00003 0.00017 D118 -3.14100 0.00000 0.00008 -0.00002 0.00006 -3.14094 D119 -3.14133 -0.00000 -0.00002 0.00001 -0.00000 -3.14134 D120 0.00071 0.00000 0.00003 -0.00001 0.00002 0.00073 D121 3.13890 -0.00000 -0.00001 -0.00005 -0.00005 3.13885 D122 -0.00214 -0.00000 0.00003 -0.00005 -0.00002 -0.00216 D123 -0.00314 -0.00000 -0.00006 -0.00002 -0.00008 -0.00322 D124 3.13901 -0.00000 -0.00002 -0.00002 -0.00004 3.13897 Item Value Threshold Converged? Maximum Force 0.000053 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.009224 0.001800 NO RMS Displacement 0.001686 0.001200 NO Predicted change in Energy=-1.613816D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.935391 8.078279 6.766497 2 9 0 -1.989358 10.803578 2.725718 3 9 0 2.430637 9.269215 -0.051429 4 8 0 1.111305 8.451568 4.496789 5 7 0 1.109753 11.302345 5.050273 6 7 0 2.132423 11.113139 5.927574 7 7 0 2.616348 12.806104 4.511270 8 7 0 -0.482302 7.376267 6.522797 9 7 0 3.724621 4.028322 11.955724 10 6 0 3.007671 12.033797 5.562669 11 6 0 1.420286 12.317716 4.219091 12 6 0 -0.093546 10.482524 5.100600 13 6 0 -0.037843 9.220164 4.182106 14 6 0 -1.342856 8.367548 4.409457 15 6 0 -1.406221 7.134861 3.484513 16 6 0 -1.453327 7.926808 5.850314 17 6 0 -2.152707 7.345838 8.116946 18 6 0 -0.850062 7.042026 7.815136 19 6 0 2.954049 4.538205 11.259532 20 6 0 0.128983 6.403695 8.712117 21 6 0 -0.125260 6.265257 10.087242 22 6 0 0.794105 5.654132 10.924683 23 6 0 2.002302 5.167237 10.400288 24 6 0 2.271102 5.303031 9.030374 25 6 0 1.342355 5.915094 8.201246 26 6 0 0.090280 9.636696 2.712523 27 6 0 1.212672 9.261937 1.966545 28 6 0 1.323242 9.651629 0.643064 29 6 0 0.362467 10.409347 -0.003651 30 6 0 -0.760721 10.790740 0.725350 31 6 0 -0.870624 10.402665 2.049810 32 1 0 3.951362 12.155917 6.072629 33 1 0 0.759965 12.667660 3.441336 34 1 0 0.924663 7.979605 5.330921 35 1 0 -2.198140 9.007604 4.189591 36 1 0 -2.695510 7.174081 9.032351 37 1 0 -1.044023 6.645987 10.514837 38 1 0 0.585139 5.556862 11.982493 39 1 0 3.201263 4.928417 8.621830 40 1 0 1.552651 6.011480 7.144797 41 1 0 1.988504 8.666994 2.425947 42 1 0 0.485723 10.692674 -1.040737 43 1 0 -1.547556 11.383171 0.276351 44 1 0 -0.944709 11.108472 4.836603 45 1 0 -0.207922 10.169218 6.136634 46 1 0 -0.548075 6.481108 3.646979 47 1 0 -2.316070 6.566147 3.685746 48 1 0 -1.421005 7.437849 2.436484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.964890 0.000000 3 F 8.757665 5.440880 0.000000 4 O 4.654747 4.275835 4.805774 0.000000 5 N 5.450065 3.905997 5.648514 2.904010 0.000000 6 N 5.966314 5.228460 6.263981 3.189638 1.360629 7 N 7.632836 5.330182 5.776010 4.607315 2.195825 8 N 2.563173 5.332494 7.435651 2.792949 4.485203 9 N 9.364079 12.796354 13.164842 9.057054 10.365047 10 C 7.239842 5.876396 6.284423 4.191022 2.097538 11 C 6.590450 4.018514 5.343361 3.888404 1.348433 12 C 4.078197 3.055690 5.864045 2.437425 1.456903 13 C 4.047068 2.904597 4.900880 1.417853 2.531041 14 C 2.859280 3.031037 5.912001 2.457151 3.878010 15 C 3.741633 3.791478 5.637361 3.016017 5.113673 16 C 1.748957 4.280916 7.191509 2.946988 4.313200 17 C 1.724173 6.406870 9.561839 4.998195 5.975121 18 C 2.553832 6.430354 8.809438 4.104290 5.443864 19 C 8.210053 11.684098 12.271685 8.027752 9.365357 20 C 3.997506 7.725498 9.503081 4.788291 6.194173 21 C 4.712879 8.846652 10.878833 6.128802 7.229700 22 C 6.089018 10.074100 11.671422 7.017413 8.155405 23 C 6.786708 10.324763 11.236018 6.814104 8.188947 24 C 6.319391 9.389155 9.911368 5.640196 7.292579 25 C 5.003697 8.060956 8.974471 4.495563 6.245414 26 C 5.293208 2.384676 3.640295 2.372894 3.046109 27 C 6.453450 3.634006 2.357056 2.658779 3.699085 28 C 7.622849 4.078941 1.361941 4.041814 4.711044 29 C 7.883188 3.624356 2.362099 4.964637 5.186331 30 C 6.970086 2.347592 3.619833 4.816634 4.739765 31 C 5.649175 1.367168 4.074093 3.704394 3.705954 32 H 8.033427 6.951459 6.939001 4.926601 3.138238 33 H 6.765705 3.397894 5.151697 4.360373 2.138951 34 H 4.119542 4.822181 5.735917 0.976402 3.339703 35 H 2.836834 2.326379 6.283333 3.369863 4.116887 36 H 2.451369 7.310645 10.638704 6.057651 6.883279 37 H 4.436077 8.879729 11.428060 6.642474 7.495456 38 H 6.779254 10.947326 12.728028 8.043130 9.018950 39 H 7.142997 9.809394 9.729430 5.813474 7.599828 40 H 4.955531 7.418780 7.947915 3.627776 5.707577 41 H 6.590273 4.525289 2.587575 2.259264 3.821565 42 H 8.915828 4.508271 2.605313 6.006505 6.153171 43 H 7.414203 2.555487 4.516887 5.785839 5.464261 44 H 4.107235 2.374887 6.218415 3.376656 2.074622 45 H 3.493972 3.900036 6.787056 2.716575 2.049494 46 H 4.240475 4.648631 5.506768 2.712643 5.287906 47 H 3.487281 4.357088 6.618480 3.994934 6.002479 48 H 4.631688 3.425612 4.937485 3.418345 5.307632 6 7 8 9 10 6 N 0.000000 7 N 2.259697 0.000000 8 N 4.599488 6.567420 0.000000 9 N 9.437601 11.562769 7.643536 0.000000 10 C 1.321675 1.361996 5.898672 10.269995 0.000000 11 C 2.208406 1.324558 5.774497 11.570630 2.098952 12 C 2.456929 3.617991 3.438402 10.160111 3.498214 13 C 3.367502 4.473483 3.012694 10.076730 4.370085 14 C 4.681935 5.948650 2.487850 10.072455 5.805029 15 C 5.858093 7.028392 3.184819 10.379670 6.913809 16 C 4.797528 6.493291 1.303156 8.904233 6.070469 17 C 6.111321 8.096869 2.309219 7.764349 7.425011 18 C 5.388141 7.493739 1.384596 6.866921 6.698767 19 C 8.504975 10.677604 6.503827 1.156912 9.414935 20 C 5.826346 8.051394 2.472385 5.393700 7.064270 21 C 6.775096 9.021671 3.750612 4.828736 7.972644 22 C 7.520835 9.777686 4.896077 3.506313 8.622714 23 C 7.441495 9.664879 5.107643 2.585129 8.459490 24 C 6.588168 8.765707 4.262333 3.506461 7.607281 25 C 5.728303 7.919912 2.877776 4.830238 6.868325 26 C 4.084946 4.434147 4.467166 11.406097 4.730813 27 C 4.467957 4.583345 5.214222 11.553541 4.882349 28 C 5.542277 5.156147 6.558088 12.859412 5.719663 29 C 6.229567 5.586496 7.246221 13.965966 6.373371 30 C 5.961323 5.458890 6.733983 13.855320 6.256647 31 C 4.955817 4.898396 5.414563 12.644195 5.481054 32 H 2.101657 2.154727 6.534912 10.035936 1.079595 33 H 3.237523 2.147111 6.247996 12.486878 3.154999 34 H 3.410823 5.179645 1.940137 8.206120 4.563891 35 H 5.119340 6.140959 3.324035 10.962900 6.176055 36 H 6.961663 8.965249 3.352169 7.723988 8.257227 37 H 7.147603 9.348164 4.096977 5.627459 8.364728 38 H 8.362317 10.606436 5.853029 3.491919 9.435755 39 H 6.830243 8.904874 4.895565 3.492695 7.738370 40 H 5.276807 7.364363 2.527957 5.638740 6.394412 41 H 4.273843 4.677071 4.955304 10.740020 4.713076 42 H 7.172571 6.311176 8.315207 14.960349 7.194707 43 H 6.749184 6.107158 7.497208 14.774891 7.008464 44 H 3.264810 3.958399 4.121459 11.073078 4.123676 45 H 2.532175 4.191835 2.832839 9.329379 3.761134 46 H 5.817379 7.125037 3.012634 9.659572 6.866262 47 H 6.744629 7.996705 3.473882 10.550973 7.858769 48 H 6.190503 7.030158 4.193198 11.345408 7.106964 11 12 13 14 15 11 C 0.000000 12 C 2.537060 0.000000 13 C 3.423790 1.562142 0.000000 14 C 4.824419 2.551779 1.575341 0.000000 15 C 5.949011 3.942297 2.589900 1.542419 0.000000 16 C 5.495326 2.990445 2.541511 1.510802 2.495278 17 C 7.258038 4.814279 4.844451 3.930041 4.696934 18 C 6.776350 4.447252 4.313106 3.687615 4.367176 19 C 10.603820 9.085990 8.997894 8.947110 9.284692 20 C 7.538593 5.452469 5.336789 4.953374 5.497208 21 C 8.570656 6.530922 6.603767 6.175711 6.781822 22 C 9.474197 7.617168 7.672748 7.374104 7.898743 23 C 9.469703 7.793046 7.697675 7.571138 7.957231 24 C 8.548575 6.918225 6.646868 6.618522 6.901803 25 C 7.540371 5.704142 5.383486 5.253814 5.593754 26 C 3.350601 2.540104 1.532837 2.558163 3.015736 27 C 3.801953 3.608093 2.544454 3.646707 3.699633 28 C 4.461548 4.750506 3.816221 4.789850 4.675246 29 C 4.753147 5.125103 4.369779 5.152920 5.100765 30 C 4.392571 4.436545 3.865026 4.447852 4.625484 31 C 3.690728 3.149214 2.576533 3.151609 3.608847 32 H 3.141357 4.484012 5.301554 6.719123 7.785438 33 H 1.078605 2.873404 3.615310 4.883653 5.941893 34 H 4.505664 2.711900 1.945554 2.478152 3.091252 35 H 4.904153 2.726654 2.170742 1.090653 2.152078 36 H 8.158690 5.759746 5.896993 4.962377 5.695816 37 H 8.824836 6.703460 6.909577 6.350491 7.056603 38 H 10.328456 8.490184 8.640250 8.304697 8.869683 39 H 8.783947 7.355470 6.972951 7.086658 7.244953 40 H 6.953120 5.184491 4.647888 4.627862 4.838863 41 H 4.106824 3.845107 2.737914 3.888694 3.871970 42 H 5.583903 6.172174 5.451651 6.201171 6.059321 43 H 5.022615 5.118465 4.713041 5.120395 5.325450 44 H 2.727049 1.089028 2.194648 2.802434 4.222645 45 H 3.308183 1.088398 2.179406 2.741757 4.204402 46 H 6.186093 4.281465 2.837098 2.184424 1.090964 47 H 6.879342 4.720109 3.532774 2.171624 1.091675 48 H 5.921463 4.257900 2.852539 2.182446 1.091048 16 17 18 19 20 16 C 0.000000 17 C 2.442188 0.000000 18 C 2.237698 1.371231 0.000000 19 C 7.756753 6.620997 5.710012 0.000000 20 C 3.607422 2.539286 1.473286 4.236788 0.000000 21 C 4.740893 3.026593 2.508221 3.720096 1.405267 22 C 5.997102 4.407829 3.781378 2.454134 2.428926 23 C 6.344988 5.217668 4.281802 1.428216 2.808572 24 C 5.555930 4.957570 3.773933 2.453674 2.429284 25 C 4.170097 3.777512 2.495145 3.721087 1.404276 26 C 3.892578 6.283852 5.801139 10.356019 6.815344 27 C 4.896302 7.268056 6.587024 10.569089 7.405853 28 C 6.148154 8.559078 7.935483 11.896051 8.779803 29 C 6.612791 9.036331 8.598983 12.963252 9.595018 30 C 5.911604 8.272887 8.020343 12.800887 9.155664 31 C 4.573100 6.913615 6.673327 11.568880 7.834367 32 H 6.866254 8.035903 7.227854 9.269742 7.393614 33 H 5.759992 7.659423 7.305481 11.490266 8.210756 34 H 2.434623 4.199262 3.193747 7.149130 3.814326 35 H 2.116806 4.264697 4.338823 9.823677 5.713938 36 H 3.497854 1.078009 2.214663 6.620097 2.945133 37 H 4.854462 2.732920 2.735480 4.580599 2.164358 38 H 6.882994 5.063467 4.651063 2.678071 3.408895 39 H 6.191676 5.896085 4.640186 2.677844 3.409325 40 H 3.792106 4.056509 2.698965 4.589716 2.153406 41 H 4.911248 7.161183 6.304073 9.798541 6.935147 42 H 7.674406 10.100781 9.671506 13.973787 10.660242 43 H 6.559298 8.839751 8.727274 13.702126 9.938215 44 H 3.377764 5.135886 5.041488 9.981119 6.189293 45 H 2.580972 3.959204 3.606805 8.243206 4.574470 46 H 2.786433 4.827339 4.216557 8.601785 5.110775 47 H 2.698347 4.502237 4.407664 9.447165 5.591876 48 H 3.448820 5.728133 5.423334 10.266217 6.546412 21 22 23 24 25 21 C 0.000000 22 C 1.385646 0.000000 23 C 2.414574 1.404207 0.000000 24 C 2.790232 2.427591 1.402625 0.000000 25 C 2.415261 2.790303 2.414665 1.387316 0.000000 26 C 8.111691 9.154002 9.095803 7.965669 6.748637 27 C 8.758759 9.666421 9.408406 8.166449 7.077406 28 C 10.136971 11.044079 10.759848 9.495037 8.431381 29 C 10.919591 11.925891 11.764809 10.551349 9.406319 30 C 10.417717 11.525130 11.526601 10.405784 9.169726 31 C 9.070503 10.202121 10.266153 9.198097 7.929422 32 H 8.211932 8.705395 8.448024 7.650724 7.091247 33 H 9.270514 10.256277 10.306637 9.367958 8.282093 34 H 5.163711 6.059294 5.896542 4.760557 3.560258 35 H 6.826389 8.096961 8.424066 7.558516 6.179976 36 H 2.923173 4.250715 5.288489 5.307359 4.310469 37 H 1.082551 2.128488 3.388203 3.872623 3.403190 38 H 2.144404 1.082631 2.159521 3.409091 3.872923 39 H 3.873025 3.409429 2.158114 1.082794 2.146150 40 H 3.396730 3.871774 3.393105 2.138568 1.081481 41 H 8.302516 9.095738 8.708537 7.417181 6.429972 42 H 11.991965 12.986658 12.795606 11.561277 10.439030 43 H 11.156592 12.316341 12.398929 11.321801 10.052632 44 H 7.190093 8.356915 8.656659 7.850624 6.597171 45 H 5.554731 6.656987 6.934238 6.180539 4.976299 46 H 6.457735 7.446497 7.337429 6.190038 4.963411 47 H 6.772690 7.931404 8.104959 7.155603 5.847879 48 H 7.847804 8.951977 8.960854 7.852929 6.571715 26 27 28 29 30 26 C 0.000000 27 C 1.398818 0.000000 28 C 2.408959 1.384084 0.000000 29 C 2.837019 2.433325 1.384004 0.000000 30 C 2.450485 2.787846 2.376394 1.392283 0.000000 31 C 1.396149 2.376619 2.712202 2.395257 1.384513 32 H 5.704799 5.721491 6.531359 7.269928 7.256778 33 H 3.188477 3.738836 4.152596 4.138347 3.634818 34 H 3.209074 3.611973 4.993049 5.888750 5.652812 35 H 2.795416 4.079247 5.039123 5.109293 4.152917 36 H 7.332484 8.340183 9.626462 10.073108 9.264443 37 H 8.432501 9.220041 10.587244 11.259648 10.634533 38 H 10.140132 10.697691 12.078683 12.933052 12.487117 39 H 8.171048 8.186984 9.460254 10.606521 10.602762 40 H 5.909803 6.123345 7.454921 8.476915 8.330805 41 H 2.150745 1.080242 2.142604 3.403342 3.867889 42 H 3.918983 3.408696 2.149511 1.082134 2.163863 43 H 3.415789 3.869786 3.372566 2.162156 1.082443 44 H 2.783709 4.037476 4.985155 5.062168 4.127616 45 H 3.478080 4.497876 5.726402 6.171395 5.474841 46 H 3.352379 3.695551 4.751583 5.439416 5.210956 47 H 4.020690 4.761822 5.658861 5.962918 5.387971 48 H 2.682370 3.237962 3.955765 4.238494 3.821757 31 32 33 34 35 31 C 0.000000 32 H 6.519856 0.000000 33 H 3.118552 4.167805 0.000000 34 H 4.456452 5.210817 5.057224 0.000000 35 H 2.878742 7.160592 4.765110 3.480131 0.000000 36 H 7.906317 8.818137 8.566163 5.239762 5.202068 37 H 9.262795 8.662932 9.463050 5.703265 6.849668 38 H 11.147163 9.476575 11.115096 7.087197 8.965689 39 H 9.473073 7.700508 9.627737 5.032170 8.089379 40 H 7.149382 6.682624 7.658244 2.749187 5.637237 41 H 3.365805 5.415135 4.306466 3.169091 4.555704 42 H 3.387516 8.046845 4.905585 6.939124 6.115465 43 H 2.136536 8.026959 4.122098 6.576079 4.623854 44 H 2.875738 5.157171 2.698842 3.678139 2.530486 45 H 4.146783 4.609849 3.800480 2.593516 3.016835 46 H 4.246598 7.637550 6.326664 2.692603 3.065995 47 H 4.414121 8.730603 6.837410 3.899591 2.495692 48 H 3.040159 8.021474 5.754761 3.764762 2.478196 36 37 38 39 40 36 H 0.000000 37 H 2.281240 0.000000 38 H 4.699084 2.448342 0.000000 39 H 6.323248 4.955398 4.305008 0.000000 40 H 4.791804 4.301452 4.954399 2.464259 0.000000 41 H 8.234886 8.871912 10.147410 7.337351 5.432243 42 H 11.134085 12.338844 13.999678 11.574369 9.489725 43 H 9.782729 11.292522 13.248699 11.569881 9.254291 44 H 6.012407 7.222601 9.177394 8.349258 6.127308 45 H 4.852228 5.681626 7.488447 6.727907 4.626316 46 H 5.839000 6.887715 8.462813 6.420088 4.107107 47 H 5.394419 6.947011 8.847129 7.582087 5.219166 48 H 6.723050 8.125820 9.934235 8.119183 5.748511 41 42 43 44 45 41 H 0.000000 42 H 4.287147 0.000000 43 H 4.949959 2.519073 0.000000 44 H 4.513958 6.063180 4.608121 0.000000 45 H 4.566198 7.229787 6.132799 1.764974 0.000000 46 H 3.564162 6.385978 6.032439 4.794270 4.462762 47 H 4.952777 6.871528 5.951328 4.882399 4.840791 48 H 3.624315 5.130357 4.499750 4.411451 4.756371 46 47 48 46 H 0.000000 47 H 1.770463 0.000000 48 H 1.772755 1.766822 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): 0.2256599 0.0705567 0.0648299 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 3100.6936826721 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.00D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.26D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-111028.chk" B after Tr= -0.001662 -0.000257 0.000527 Rot= 1.000000 0.000014 -0.000029 0.000032 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 3.22D-15 for 2630. 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 3.22D-15 for 2630. Iteration 1 A^-1*A deviation from orthogonality is 2.74D-15 for 2996 2786. Error on total polarization charges = 0.02260 SCF Done: E(RB3LYP) = -1795.82749062 A.U. after 10 cycles NFock= 10 Conv=0.37D-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 0.000021767 0.000000378 -0.000008826 2 9 -0.000002305 0.000001649 0.000004362 3 9 -0.000006425 0.000000862 0.000002742 4 8 -0.000004250 0.000004907 0.000027686 5 7 0.000000927 -0.000021699 -0.000017404 6 7 -0.000018006 0.000003969 0.000014276 7 7 0.000000128 -0.000011778 0.000014809 8 7 0.000026480 -0.000024333 0.000007103 9 7 0.000010074 -0.000002643 -0.000000404 10 6 0.000019517 0.000014128 -0.000020868 11 6 -0.000001981 0.000010024 -0.000002278 12 6 0.000008787 0.000021451 0.000003245 13 6 -0.000000858 -0.000007775 0.000008406 14 6 0.000012793 0.000006745 -0.000003894 15 6 0.000003246 -0.000003616 -0.000003272 16 6 -0.000064783 0.000021862 0.000011407 17 6 0.000002303 -0.000002219 0.000016821 18 6 -0.000004843 0.000009883 -0.000018398 19 6 -0.000019695 -0.000003765 -0.000003853 20 6 0.000001114 -0.000000981 0.000000942 21 6 0.000002880 -0.000003287 0.000009735 22 6 -0.000009405 0.000003062 0.000005530 23 6 0.000013995 -0.000001888 -0.000010057 24 6 0.000001925 -0.000002732 0.000000519 25 6 0.000002917 -0.000001898 -0.000005127 26 6 0.000008804 -0.000000277 -0.000014495 27 6 -0.000007971 -0.000000744 0.000008948 28 6 0.000002668 0.000003346 -0.000019504 29 6 -0.000000649 -0.000000819 0.000007973 30 6 -0.000005252 0.000001864 0.000007067 31 6 0.000002067 0.000005016 -0.000009210 32 1 0.000001254 -0.000006344 0.000002428 33 1 0.000002900 -0.000005351 -0.000001696 34 1 0.000005462 -0.000003189 -0.000014865 35 1 -0.000003224 -0.000008622 -0.000000562 36 1 -0.000001573 0.000002620 -0.000000033 37 1 0.000001633 -0.000000647 -0.000000807 38 1 0.000000177 -0.000000585 -0.000001135 39 1 -0.000000329 -0.000002290 -0.000003049 40 1 -0.000000865 0.000000878 -0.000001951 41 1 -0.000002738 0.000000416 0.000000168 42 1 0.000000521 0.000000182 -0.000001338 43 1 0.000000161 0.000001740 0.000000965 44 1 0.000001021 -0.000002627 0.000009877 45 1 0.000005718 -0.000005320 -0.000004153 46 1 -0.000004306 0.000001772 -0.000000876 47 1 -0.000000926 0.000005699 0.000002758 48 1 -0.000000856 0.000002976 0.000000291 ------------------------------------------------------------------- Cartesian Forces: Max 0.000064783 RMS 0.000010216 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000026629 RMS 0.000004969 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= -1.65D-07 DEPred=-1.61D-07 R= 1.02D+00 Trust test= 1.02D+00 RLast= 6.80D-03 DXMaxT set to 4.24D-01 ITU= 0 0 0 1 1 1 1 1 0 1 0 1 0 -1 1 0 Eigenvalues --- 0.00137 0.00203 0.00233 0.00367 0.00610 Eigenvalues --- 0.00783 0.00847 0.01246 0.01514 0.01590 Eigenvalues --- 0.01761 0.01835 0.01915 0.02042 0.02055 Eigenvalues --- 0.02113 0.02124 0.02146 0.02157 0.02158 Eigenvalues --- 0.02164 0.02188 0.02195 0.02202 0.02228 Eigenvalues --- 0.02236 0.02241 0.02259 0.02273 0.02285 Eigenvalues --- 0.02386 0.02417 0.02497 0.02511 0.02709 Eigenvalues --- 0.03629 0.04334 0.04442 0.04841 0.05066 Eigenvalues --- 0.05387 0.05465 0.05593 0.05838 0.06008 Eigenvalues --- 0.06897 0.08060 0.08555 0.09737 0.12831 Eigenvalues --- 0.15467 0.15724 0.15936 0.15996 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16003 0.16006 Eigenvalues --- 0.16022 0.16121 0.16196 0.16940 0.17521 Eigenvalues --- 0.18151 0.19306 0.20477 0.21976 0.22058 Eigenvalues --- 0.22375 0.22801 0.22949 0.23529 0.23696 Eigenvalues --- 0.24201 0.24346 0.24695 0.24906 0.24975 Eigenvalues --- 0.25027 0.25221 0.25262 0.25703 0.26171 Eigenvalues --- 0.27052 0.27284 0.28233 0.28593 0.29303 Eigenvalues --- 0.30172 0.32108 0.33971 0.34581 0.34714 Eigenvalues --- 0.34772 0.34833 0.35064 0.35228 0.35507 Eigenvalues --- 0.35636 0.35651 0.35664 0.35690 0.35775 Eigenvalues --- 0.35792 0.35955 0.36147 0.36245 0.36741 Eigenvalues --- 0.37131 0.37703 0.41278 0.41459 0.42139 Eigenvalues --- 0.42290 0.42838 0.43809 0.45191 0.45867 Eigenvalues --- 0.46307 0.46402 0.46652 0.46951 0.47151 Eigenvalues --- 0.47673 0.48256 0.48729 0.49313 0.50704 Eigenvalues --- 0.51368 0.51936 0.53081 0.54250 0.59373 Eigenvalues --- 0.63728 0.65213 1.31624 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-1.03680499D-07. DIIS inversion failure, remove point 10. RFO-DIIS uses 9 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.89350 -0.77101 -0.42643 0.23251 0.21110 RFO-DIIS coefs: 0.01474 -0.24165 0.07010 0.01714 0.00000 Iteration 1 RMS(Cart)= 0.00107765 RMS(Int)= 0.00000032 Iteration 2 RMS(Cart)= 0.00000059 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30505 -0.00002 -0.00016 0.00003 -0.00013 3.30492 R2 3.25822 0.00001 0.00001 -0.00000 0.00001 3.25823 R3 2.58357 0.00000 -0.00003 0.00002 -0.00000 2.58357 R4 2.57370 -0.00001 0.00017 -0.00012 0.00005 2.57374 R5 2.67935 0.00000 0.00005 -0.00001 0.00003 2.67939 R6 1.84513 -0.00001 -0.00000 -0.00002 -0.00002 1.84511 R7 2.57122 -0.00000 0.00004 -0.00003 0.00001 2.57122 R8 2.54817 0.00000 -0.00007 0.00005 -0.00002 2.54815 R9 2.75315 -0.00001 -0.00002 -0.00002 -0.00004 2.75311 R10 2.49760 0.00001 0.00006 -0.00002 0.00004 2.49764 R11 2.57380 -0.00001 -0.00010 0.00004 -0.00006 2.57374 R12 2.50305 0.00000 0.00008 -0.00005 0.00003 2.50308 R13 2.46261 0.00002 0.00005 -0.00001 0.00004 2.46265 R14 2.61651 -0.00001 0.00002 -0.00003 -0.00001 2.61650 R15 2.18625 0.00001 -0.00002 0.00002 -0.00001 2.18624 R16 2.04014 0.00000 0.00001 -0.00001 0.00000 2.04014 R17 2.03827 -0.00000 -0.00000 -0.00000 -0.00000 2.03827 R18 2.95202 0.00000 -0.00001 0.00000 -0.00001 2.95202 R19 2.05797 -0.00000 0.00001 -0.00001 0.00000 2.05797 R20 2.05677 -0.00000 0.00000 -0.00000 0.00000 2.05677 R21 2.97696 0.00000 -0.00022 0.00012 -0.00010 2.97686 R22 2.89664 0.00002 0.00005 0.00003 0.00008 2.89672 R23 2.91475 0.00000 0.00005 -0.00003 0.00002 2.91477 R24 2.85500 0.00001 0.00006 -0.00003 0.00003 2.85503 R25 2.06103 -0.00000 0.00002 -0.00002 0.00000 2.06104 R26 2.06162 -0.00000 0.00002 -0.00002 -0.00000 2.06162 R27 2.06297 -0.00000 -0.00002 0.00001 -0.00001 2.06296 R28 2.06178 0.00000 0.00001 -0.00000 0.00000 2.06179 R29 2.59125 0.00000 0.00001 0.00001 0.00002 2.59127 R30 2.03714 -0.00000 -0.00000 -0.00000 -0.00000 2.03714 R31 2.78411 0.00000 -0.00001 0.00002 0.00000 2.78411 R32 2.69894 -0.00001 0.00001 -0.00002 -0.00000 2.69893 R33 2.65557 0.00001 0.00002 0.00000 0.00002 2.65559 R34 2.65370 0.00000 -0.00002 0.00001 -0.00001 2.65369 R35 2.61849 -0.00001 -0.00003 -0.00000 -0.00003 2.61846 R36 2.04573 -0.00000 -0.00001 0.00001 -0.00000 2.04572 R37 2.65357 0.00001 0.00001 0.00001 0.00002 2.65359 R38 2.04588 -0.00000 0.00001 -0.00001 0.00000 2.04588 R39 2.65058 0.00000 -0.00002 0.00000 -0.00002 2.65056 R40 2.62165 0.00000 0.00001 -0.00000 0.00000 2.62165 R41 2.04618 0.00000 0.00001 -0.00001 0.00001 2.04619 R42 2.04370 0.00000 -0.00001 0.00001 -0.00000 2.04370 R43 2.64338 -0.00001 -0.00003 0.00000 -0.00003 2.64336 R44 2.63834 0.00000 0.00008 -0.00004 0.00004 2.63838 R45 2.61554 0.00001 0.00001 0.00002 0.00002 2.61556 R46 2.04136 -0.00000 -0.00002 0.00000 -0.00001 2.04135 R47 2.61539 -0.00000 -0.00008 0.00004 -0.00004 2.61534 R48 2.63103 0.00000 0.00007 -0.00004 0.00003 2.63106 R49 2.04494 0.00000 -0.00002 0.00001 -0.00000 2.04493 R50 2.61635 -0.00001 -0.00006 0.00002 -0.00003 2.61632 R51 2.04552 -0.00000 0.00000 -0.00000 0.00000 2.04552 A1 1.55963 0.00000 0.00004 -0.00001 0.00003 1.55966 A2 1.87204 0.00001 -0.00010 0.00016 0.00006 1.87210 A3 1.90611 -0.00000 -0.00003 0.00003 0.00000 1.90611 A4 2.11795 -0.00000 0.00005 -0.00008 -0.00003 2.11792 A5 2.25909 0.00000 -0.00002 0.00005 0.00003 2.25912 A6 1.79554 0.00000 0.00006 -0.00006 0.00000 1.79554 A7 1.79327 0.00001 0.00008 -0.00004 0.00003 1.79331 A8 1.96679 -0.00001 -0.00000 -0.00002 -0.00002 1.96677 A9 2.00188 -0.00000 -0.00009 0.00007 -0.00002 2.00186 A10 2.12615 -0.00000 -0.00001 -0.00003 -0.00005 2.12610 A11 2.15513 0.00001 0.00010 -0.00004 0.00007 2.15520 A12 1.92797 -0.00000 -0.00002 0.00000 -0.00002 1.92795 A13 2.15052 -0.00000 0.00018 -0.00010 0.00007 2.15059 A14 2.20463 0.00000 -0.00015 0.00010 -0.00005 2.20458 A15 1.98774 -0.00001 -0.00004 0.00001 -0.00003 1.98771 A16 1.88991 0.00000 0.00005 0.00002 0.00007 1.88997 A17 1.85632 0.00000 -0.00001 -0.00003 -0.00004 1.85627 A18 1.92817 0.00000 0.00006 -0.00001 0.00005 1.92822 A19 1.90796 0.00000 -0.00005 -0.00001 -0.00006 1.90790 A20 1.89028 -0.00000 -0.00001 0.00002 0.00001 1.89029 A21 1.91395 -0.00001 -0.00010 -0.00000 -0.00010 1.91385 A22 1.92409 0.00000 0.00009 -0.00005 0.00004 1.92413 A23 1.86747 0.00001 -0.00008 0.00014 0.00006 1.86753 A24 1.89966 0.00001 0.00007 -0.00002 0.00004 1.89970 A25 1.92527 -0.00001 0.00007 -0.00005 0.00002 1.92529 A26 1.93337 -0.00001 -0.00005 -0.00001 -0.00006 1.93331 A27 1.96063 -0.00000 0.00005 -0.00003 0.00001 1.96064 A28 1.93489 0.00000 0.00014 -0.00009 0.00005 1.93493 A29 1.87854 0.00000 -0.00007 0.00007 0.00000 1.87854 A30 1.91321 0.00000 -0.00015 0.00011 -0.00005 1.91316 A31 1.89221 -0.00000 0.00000 -0.00003 -0.00003 1.89218 A32 1.88191 -0.00000 0.00003 -0.00002 0.00001 1.88192 A33 1.93616 0.00000 -0.00011 0.00008 -0.00003 1.93614 A34 1.91776 -0.00001 0.00003 -0.00005 -0.00002 1.91774 A35 1.93333 -0.00000 0.00008 -0.00006 0.00002 1.93335 A36 1.89226 0.00000 -0.00000 0.00001 0.00001 1.89227 A37 1.89665 -0.00000 -0.00004 0.00003 -0.00001 1.89664 A38 1.88646 0.00000 0.00004 -0.00001 0.00003 1.88649 A39 1.97979 0.00000 0.00000 0.00002 0.00002 1.97981 A40 2.13683 0.00003 0.00018 -0.00001 0.00017 2.13700 A41 2.16628 -0.00003 -0.00018 -0.00000 -0.00019 2.16610 A42 1.93154 -0.00001 -0.00002 -0.00001 -0.00003 1.93151 A43 2.09927 0.00000 -0.00005 -0.00000 -0.00005 2.09921 A44 2.25227 0.00001 0.00007 0.00001 0.00009 2.25236 A45 1.98698 0.00001 -0.00002 0.00003 0.00001 1.98699 A46 2.09019 -0.00001 -0.00000 -0.00005 -0.00005 2.09013 A47 2.20593 0.00000 0.00002 0.00002 0.00005 2.20597 A48 2.11557 0.00000 -0.00001 0.00004 0.00003 2.11561 A49 2.09839 -0.00001 0.00005 -0.00006 -0.00001 2.09837 A50 2.06922 0.00000 -0.00004 0.00002 -0.00002 2.06920 A51 2.11159 -0.00000 0.00003 -0.00002 0.00001 2.11160 A52 2.10066 -0.00000 0.00004 -0.00000 0.00003 2.10069 A53 2.07088 0.00000 -0.00006 0.00002 -0.00004 2.07084 A54 2.09221 -0.00000 0.00002 -0.00001 0.00001 2.09222 A55 2.09679 0.00000 0.00001 -0.00000 0.00000 2.09679 A56 2.09417 0.00000 -0.00002 0.00001 -0.00001 2.09416 A57 2.09603 -0.00000 0.00001 -0.00001 -0.00000 2.09602 A58 2.09731 0.00000 0.00003 -0.00001 0.00002 2.09733 A59 2.08985 0.00000 -0.00005 0.00003 -0.00002 2.08983 A60 2.09224 -0.00000 0.00004 -0.00002 0.00001 2.09225 A61 2.09398 0.00000 -0.00001 0.00001 -0.00000 2.09397 A62 2.09697 0.00000 -0.00002 0.00001 -0.00001 2.09696 A63 2.11125 -0.00000 0.00001 -0.00000 0.00001 2.11126 A64 2.08562 -0.00000 0.00005 -0.00004 0.00001 2.08564 A65 2.08628 0.00000 -0.00006 0.00004 -0.00002 2.08626 A66 2.10082 0.00001 -0.00000 0.00005 0.00004 2.10086 A67 2.14914 -0.00001 -0.00003 -0.00002 -0.00005 2.14909 A68 2.03319 -0.00000 0.00003 -0.00002 0.00001 2.03320 A69 2.09279 -0.00000 -0.00008 0.00005 -0.00004 2.09275 A70 2.09097 -0.00000 -0.00001 0.00000 -0.00001 2.09096 A71 2.09942 0.00000 0.00010 -0.00005 0.00005 2.09947 A72 2.06406 0.00000 -0.00005 0.00003 -0.00002 2.06404 A73 2.07134 0.00000 -0.00006 0.00004 -0.00002 2.07132 A74 2.14779 -0.00000 0.00011 -0.00006 0.00004 2.14783 A75 2.05481 0.00000 -0.00004 0.00003 -0.00001 2.05480 A76 2.10842 -0.00000 0.00002 -0.00003 -0.00001 2.10842 A77 2.11995 0.00000 0.00002 -0.00001 0.00002 2.11997 A78 2.08076 -0.00000 -0.00001 -0.00001 -0.00001 2.08075 A79 2.11665 0.00000 0.00003 -0.00002 0.00001 2.11666 A80 2.08578 0.00000 -0.00002 0.00003 0.00000 2.08578 A81 2.08220 -0.00000 -0.00004 0.00001 -0.00003 2.08217 A82 2.04396 0.00000 0.00005 -0.00003 0.00002 2.04398 A83 2.15703 0.00000 -0.00001 0.00001 0.00001 2.15704 A84 3.14132 0.00001 0.00007 0.00004 0.00011 3.14143 A85 3.14206 -0.00001 -0.00022 0.00009 -0.00013 3.14193 D1 -0.00107 0.00000 -0.00002 0.00002 -0.00000 -0.00107 D2 3.11601 0.00000 -0.00011 0.00017 0.00006 3.11607 D3 0.00590 -0.00000 0.00000 -0.00002 -0.00001 0.00589 D4 -3.12127 -0.00000 0.00000 -0.00009 -0.00008 -3.12136 D5 1.32556 0.00001 0.00076 -0.00006 0.00070 1.32626 D6 -0.76571 0.00000 0.00068 0.00001 0.00069 -0.76502 D7 -2.86940 0.00000 0.00074 -0.00003 0.00070 -2.86870 D8 -0.00402 -0.00000 0.00005 -0.00037 -0.00033 -0.00434 D9 -3.13742 -0.00000 0.00024 -0.00025 -0.00002 -3.13744 D10 0.00399 0.00000 -0.00004 0.00030 0.00026 0.00425 D11 -3.12634 -0.00000 -0.00012 0.00012 0.00000 -3.12633 D12 3.13653 -0.00000 -0.00025 0.00017 -0.00009 3.13644 D13 0.00620 -0.00000 -0.00033 -0.00001 -0.00034 0.00586 D14 -1.60826 -0.00001 -0.00105 -0.00016 -0.00121 -1.60947 D15 2.52264 -0.00001 -0.00114 -0.00017 -0.00131 2.52133 D16 0.49433 -0.00001 -0.00114 -0.00019 -0.00133 0.49300 D17 1.54334 -0.00000 -0.00082 -0.00001 -0.00082 1.54252 D18 -0.60894 -0.00000 -0.00091 -0.00002 -0.00093 -0.60987 D19 -2.63725 -0.00001 -0.00091 -0.00004 -0.00095 -2.63820 D20 0.00288 0.00001 -0.00004 0.00034 0.00030 0.00318 D21 3.13732 0.00000 0.00001 0.00005 0.00006 3.13737 D22 -0.00059 -0.00000 0.00001 -0.00017 -0.00015 -0.00075 D23 -3.13490 0.00000 -0.00003 0.00013 0.00009 -3.13480 D24 -0.00207 -0.00000 0.00002 -0.00009 -0.00007 -0.00214 D25 3.12783 0.00000 0.00010 0.00010 0.00020 3.12802 D26 -0.00410 -0.00000 0.00003 -0.00001 0.00002 -0.00408 D27 -3.12069 -0.00000 0.00012 -0.00017 -0.00005 -3.12075 D28 0.00889 0.00000 -0.00003 -0.00000 -0.00003 0.00886 D29 3.13706 -0.00000 -0.00005 0.00004 -0.00001 3.13705 D30 0.96122 0.00000 0.00009 0.00004 0.00013 0.96135 D31 3.06736 0.00000 0.00018 -0.00003 0.00014 3.06751 D32 -1.09125 -0.00000 0.00020 -0.00010 0.00011 -1.09114 D33 3.09255 0.00000 0.00017 0.00007 0.00024 3.09279 D34 -1.08449 0.00000 0.00026 -0.00001 0.00025 -1.08424 D35 1.04008 -0.00000 0.00029 -0.00007 0.00022 1.04030 D36 -1.11216 0.00000 0.00016 0.00008 0.00025 -1.11191 D37 0.99399 0.00000 0.00025 0.00001 0.00026 0.99425 D38 3.11856 -0.00000 0.00028 -0.00006 0.00022 3.11879 D39 -1.09395 -0.00000 -0.00007 0.00005 -0.00002 -1.09396 D40 1.05327 -0.00000 -0.00013 0.00010 -0.00003 1.05324 D41 3.10755 -0.00000 -0.00005 0.00007 0.00001 3.10756 D42 3.08934 -0.00000 -0.00005 0.00010 0.00005 3.08940 D43 -1.04663 -0.00000 -0.00010 0.00014 0.00004 -1.04659 D44 1.00765 -0.00000 -0.00003 0.00011 0.00008 1.00774 D45 0.96970 0.00000 -0.00014 0.00019 0.00004 0.96974 D46 3.11692 0.00000 -0.00020 0.00023 0.00003 3.11694 D47 -1.11199 0.00000 -0.00013 0.00020 0.00007 -1.11191 D48 -0.01679 0.00000 0.00021 0.00003 0.00024 -0.01655 D49 3.13441 0.00000 0.00012 0.00007 0.00019 3.13460 D50 2.06414 -0.00000 0.00008 0.00008 0.00017 2.06431 D51 -1.06784 -0.00000 -0.00001 0.00013 0.00012 -1.06773 D52 -2.11455 0.00000 0.00018 0.00001 0.00019 -2.11436 D53 1.03665 0.00000 0.00009 0.00005 0.00014 1.03679 D54 1.03429 0.00000 -0.00001 0.00007 0.00006 1.03435 D55 3.12642 0.00000 -0.00006 0.00011 0.00005 3.12647 D56 -1.07363 0.00000 0.00007 0.00002 0.00009 -1.07354 D57 -1.12506 -0.00000 -0.00011 0.00014 0.00002 -1.12504 D58 0.96707 -0.00000 -0.00016 0.00017 0.00001 0.96708 D59 3.05020 -0.00000 -0.00004 0.00009 0.00005 3.05025 D60 3.10797 0.00000 -0.00007 0.00012 0.00005 3.10802 D61 -1.08308 0.00000 -0.00012 0.00015 0.00003 -1.08305 D62 1.00005 0.00000 0.00001 0.00007 0.00008 1.00013 D63 2.32449 -0.00000 -0.00074 -0.00023 -0.00097 2.32352 D64 -0.84428 -0.00000 -0.00083 -0.00006 -0.00089 -0.84517 D65 -1.78432 -0.00000 -0.00069 -0.00026 -0.00095 -1.78527 D66 1.33009 -0.00000 -0.00078 -0.00009 -0.00087 1.32922 D67 0.27226 -0.00001 -0.00075 -0.00025 -0.00100 0.27126 D68 -2.89651 -0.00001 -0.00085 -0.00008 -0.00093 -2.89743 D69 -0.00950 0.00000 0.00001 0.00001 0.00003 -0.00947 D70 -3.13661 0.00000 0.00004 -0.00003 0.00000 -3.13661 D71 3.11606 -0.00000 0.00001 0.00009 0.00010 3.11617 D72 -0.01105 0.00000 0.00003 0.00005 0.00008 -0.01097 D73 2.94368 0.00000 0.00161 0.00001 0.00162 2.94531 D74 -0.20116 0.00000 0.00161 -0.00000 0.00161 -0.19955 D75 -0.21317 0.00000 0.00159 0.00006 0.00165 -0.21152 D76 2.92518 0.00000 0.00159 0.00005 0.00163 2.92681 D77 3.13214 -0.00000 0.00008 -0.00006 0.00002 3.13216 D78 -0.02078 -0.00000 0.00017 -0.00005 0.00012 -0.02066 D79 -0.00626 -0.00000 0.00008 -0.00005 0.00003 -0.00623 D80 3.12401 0.00000 0.00017 -0.00004 0.00013 3.12413 D81 -3.13368 0.00000 -0.00008 0.00008 -0.00001 -3.13369 D82 0.00057 0.00000 -0.00009 0.00010 0.00001 0.00058 D83 0.00475 0.00000 -0.00008 0.00007 -0.00002 0.00473 D84 3.13900 0.00000 -0.00009 0.00009 0.00000 3.13900 D85 0.00385 0.00000 -0.00002 -0.00000 -0.00003 0.00383 D86 3.13908 0.00000 0.00004 0.00000 0.00004 3.13912 D87 -3.12660 -0.00000 -0.00011 -0.00001 -0.00012 -3.12672 D88 0.00863 -0.00000 -0.00005 -0.00001 -0.00006 0.00857 D89 3.14007 0.00000 -0.00001 0.00006 0.00005 3.14012 D90 0.00016 0.00000 -0.00003 0.00004 0.00001 0.00017 D91 0.00483 0.00000 -0.00007 0.00005 -0.00002 0.00482 D92 -3.13508 0.00000 -0.00009 0.00003 -0.00005 -3.13513 D93 -3.14156 -0.00000 0.00000 -0.00004 -0.00004 -3.14159 D94 0.00235 -0.00000 -0.00004 -0.00001 -0.00004 0.00231 D95 -0.00165 -0.00000 0.00002 -0.00002 -0.00000 -0.00165 D96 -3.14093 -0.00000 -0.00002 0.00001 -0.00001 -3.14094 D97 -0.00086 -0.00000 0.00004 -0.00003 0.00000 -0.00085 D98 -3.13511 -0.00000 0.00004 -0.00005 -0.00001 -3.13513 D99 3.13842 -0.00000 0.00007 -0.00006 0.00001 3.13843 D100 0.00416 -0.00000 0.00008 -0.00008 -0.00001 0.00415 D101 -3.13326 0.00000 -0.00012 0.00009 -0.00002 -3.13328 D102 0.01112 0.00000 -0.00018 0.00012 -0.00006 0.01106 D103 -0.00066 0.00000 -0.00003 0.00006 0.00002 -0.00064 D104 -3.13947 -0.00000 -0.00010 0.00008 -0.00002 -3.13948 D105 -0.00629 -0.00000 0.00008 -0.00004 0.00004 -0.00626 D106 3.13470 -0.00000 0.00015 -0.00014 0.00001 3.13471 D107 -3.13862 -0.00000 -0.00001 0.00000 -0.00001 -3.13863 D108 0.00237 -0.00000 0.00006 -0.00010 -0.00004 0.00233 D109 3.14054 0.00000 -0.00001 -0.00000 -0.00001 3.14053 D110 -0.00125 0.00000 -0.00001 0.00003 0.00002 -0.00123 D111 -0.00385 0.00000 0.00006 -0.00003 0.00003 -0.00382 D112 3.13754 0.00000 0.00005 0.00001 0.00006 3.13760 D113 -3.14029 -0.00000 0.00002 -0.00004 -0.00002 -3.14031 D114 0.00122 0.00000 0.00002 0.00000 0.00002 0.00124 D115 0.00150 -0.00000 0.00003 -0.00008 -0.00005 0.00145 D116 -3.14018 -0.00000 0.00003 -0.00003 -0.00000 -3.14018 D117 0.00017 0.00000 0.00000 0.00003 0.00003 0.00020 D118 -3.14094 0.00000 0.00003 0.00002 0.00004 -3.14090 D119 -3.14134 -0.00000 0.00000 -0.00002 -0.00001 -3.14135 D120 0.00073 -0.00000 0.00003 -0.00003 -0.00000 0.00073 D121 3.13885 0.00000 0.00003 -0.00004 -0.00001 3.13883 D122 -0.00216 0.00000 -0.00005 0.00006 0.00001 -0.00215 D123 -0.00322 0.00000 0.00000 -0.00003 -0.00002 -0.00324 D124 3.13897 0.00000 -0.00007 0.00007 0.00000 3.13897 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.005656 0.001800 NO RMS Displacement 0.001078 0.001200 YES Predicted change in Energy=-4.495643D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.934840 8.080075 6.767288 2 9 0 -1.989228 10.803495 2.725623 3 9 0 2.430553 9.268391 -0.051443 4 8 0 1.111547 8.452151 4.497353 5 7 0 1.109564 11.303038 5.049836 6 7 0 2.131720 11.115117 5.928018 7 7 0 2.616098 12.806590 4.510127 8 7 0 -0.482357 7.376253 6.523014 9 7 0 3.724236 4.026324 11.954847 10 6 0 3.007059 12.035471 5.562489 11 6 0 1.420268 12.317667 4.217830 12 6 0 -0.093587 10.483057 5.100477 13 6 0 -0.037714 9.220465 4.182316 14 6 0 -1.342596 8.367773 4.409761 15 6 0 -1.405719 7.134800 3.485165 16 6 0 -1.453218 7.927374 5.850727 17 6 0 -2.152317 7.347320 8.117668 18 6 0 -0.849977 7.042499 7.815512 19 6 0 2.953648 4.536561 11.258939 20 6 0 0.128925 6.403622 8.712264 21 6 0 -0.125740 6.263825 10.087185 22 6 0 0.793513 5.652214 10.924369 23 6 0 2.002041 5.166143 10.399945 24 6 0 2.271251 5.303278 9.030256 25 6 0 1.342610 5.915834 8.201371 26 6 0 0.090407 9.636613 2.712582 27 6 0 1.212734 9.261634 1.966642 28 6 0 1.323190 9.651002 0.643043 29 6 0 0.362423 10.408577 -0.003802 30 6 0 -0.760738 10.790160 0.725171 31 6 0 -0.870555 10.402416 2.049718 32 1 0 3.950422 12.158320 6.072884 33 1 0 0.760386 12.666619 3.439258 34 1 0 0.924717 7.979892 5.331263 35 1 0 -2.197941 9.007645 4.189590 36 1 0 -2.695020 7.176231 9.033255 37 1 0 -1.044794 6.643779 10.514840 38 1 0 0.584197 5.553869 11.982011 39 1 0 3.201663 4.929318 8.621675 40 1 0 1.553264 6.013251 7.145087 41 1 0 1.988588 8.666827 2.426171 42 1 0 0.485634 10.691623 -1.040968 43 1 0 -1.547606 11.382472 0.276071 44 1 0 -0.944925 11.108766 4.836479 45 1 0 -0.207727 10.169938 6.136594 46 1 0 -0.547532 6.481187 3.647974 47 1 0 -2.315542 6.566075 3.686451 48 1 0 -1.420346 7.437461 2.437036 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.964500 0.000000 3 F 8.757547 5.440873 0.000000 4 O 4.654492 4.275822 4.805993 0.000000 5 N 5.449251 3.905639 5.648704 2.903929 0.000000 6 N 5.965390 5.228255 6.265273 3.190446 1.360632 7 N 7.632013 5.329715 5.775915 4.607057 2.195814 8 N 2.563145 5.332619 7.435638 2.793096 4.485990 9 N 9.364132 12.796574 13.164493 9.056948 10.366593 10 C 7.238982 5.876092 6.285326 4.191380 2.097560 11 C 6.589680 4.017967 5.342795 3.887886 1.348422 12 C 4.077414 3.055498 5.864211 2.437352 1.456882 13 C 4.046716 2.904540 4.900955 1.417870 2.530998 14 C 2.859361 3.031039 5.911862 2.457155 3.877959 15 C 3.742204 3.791663 5.637090 3.016051 5.113614 16 C 1.748887 4.280848 7.191497 2.947038 4.313280 17 C 1.724180 6.406707 9.561777 4.998013 5.974877 18 C 2.553819 6.430393 8.809396 4.104251 5.444351 19 C 8.210097 11.684347 12.271454 8.027715 9.366899 20 C 3.997509 7.725628 9.502997 4.788266 6.195104 21 C 4.712910 8.847248 10.879055 6.129100 7.231496 22 C 6.089043 10.074660 11.671550 7.017644 8.157318 23 C 6.786751 10.324979 11.235817 6.814060 8.190340 24 C 6.319415 9.388955 9.910840 5.639816 7.293174 25 C 5.003710 8.060657 8.973973 4.495113 6.245674 26 C 5.292973 2.384673 3.640289 2.372990 3.046048 27 C 6.453267 3.633999 2.357074 2.658947 3.699198 28 C 7.622664 4.078908 1.361967 4.041997 4.711124 29 C 7.882990 3.624360 2.362087 4.964795 5.186284 30 C 6.969825 2.347589 3.619841 4.816751 4.739599 31 C 5.648895 1.367166 4.074089 3.704481 3.705766 32 H 8.032504 6.951198 6.940395 4.927191 3.138250 33 H 6.765121 3.397187 5.149992 4.359429 2.138981 34 H 4.119270 4.822154 5.735965 0.976391 3.340160 35 H 2.836888 2.326336 6.283097 3.369867 4.116848 36 H 2.451337 7.310364 10.638626 6.057419 6.882806 37 H 4.436143 8.880715 11.428602 6.643053 7.497747 38 H 6.779283 10.948142 12.728344 8.043522 9.021308 39 H 7.143017 9.808911 9.728574 5.812828 7.599949 40 H 4.955559 7.418042 7.947051 3.626822 5.706907 41 H 6.590123 4.525267 2.587621 2.259443 3.821769 42 H 8.915644 4.508289 2.605275 6.006664 6.153131 43 H 7.413916 2.555494 4.516897 5.785940 5.464037 44 H 4.106185 2.374757 6.218731 3.376639 2.074653 45 H 3.493200 3.899983 6.787129 2.716319 2.049442 46 H 4.240967 4.648824 5.506649 2.712689 5.287857 47 H 3.488164 4.357225 6.618140 3.994970 6.002415 48 H 4.632249 3.425945 4.937029 3.418330 5.307528 6 7 8 9 10 6 N 0.000000 7 N 2.259672 0.000000 8 N 4.600709 6.568157 0.000000 9 N 9.439797 11.564813 7.643445 0.000000 10 C 1.321696 1.361962 5.899741 10.272439 0.000000 11 C 2.208400 1.324572 5.775069 11.572211 2.098963 12 C 2.456891 3.617970 3.439038 10.161080 3.498206 13 C 3.368029 4.473306 3.012920 10.076884 4.370329 14 C 4.682293 5.948481 2.487762 10.072204 5.805195 15 C 5.858662 7.028140 3.184246 10.378563 6.914076 16 C 4.797860 6.493327 1.303179 8.904184 6.070718 17 C 6.110960 8.096651 2.309227 7.764460 7.424746 18 C 5.388819 7.494264 1.384590 6.866937 6.699449 19 C 8.507155 10.679596 6.503765 1.156909 9.417326 20 C 5.827641 8.052452 2.472346 5.393714 7.065583 21 C 6.777156 9.023804 3.750732 4.828756 7.974911 22 C 7.523140 9.780052 4.896129 3.506358 8.625283 23 C 7.443470 9.666616 5.107584 2.585123 8.461602 24 C 6.589448 8.766423 4.262141 3.506424 7.608498 25 C 5.729169 7.920200 2.877535 4.830215 6.869064 26 C 4.085579 4.433851 4.467289 11.406117 4.731104 27 C 4.469052 4.583171 5.214261 11.553369 4.883020 28 C 5.543312 5.155936 6.558089 12.859196 5.720319 29 C 6.230256 5.586150 7.246238 13.965824 6.373733 30 C 5.961671 5.458470 6.734036 13.855327 6.256735 31 C 4.956088 4.898001 5.414678 12.644296 5.481087 32 H 2.101651 2.154735 6.536078 10.038825 1.079597 33 H 3.237536 2.147095 6.248354 12.488169 3.154995 34 H 3.412127 5.179966 1.940233 8.206087 4.564793 35 H 5.119525 6.140822 3.324084 10.962890 6.176132 36 H 6.960944 8.964798 3.352193 7.724277 8.256642 37 H 7.149968 9.350879 4.097259 5.627463 8.367415 38 H 8.364995 10.609413 5.853142 3.491988 9.438839 39 H 6.831155 8.905006 4.895291 3.492637 7.739115 40 H 5.276827 7.363564 2.527548 5.638687 6.394159 41 H 4.275224 4.676994 4.955327 10.739758 4.713972 42 H 7.173263 6.310833 8.315198 14.960146 7.195078 43 H 6.749328 6.106699 7.497256 14.774947 7.008395 44 H 3.264543 3.958534 4.121896 11.073988 4.123597 45 H 2.531774 4.191816 2.833622 9.330401 3.760939 46 H 5.818100 7.124786 3.011850 9.658079 6.866626 47 H 6.745113 7.996471 3.473189 10.549674 7.859001 48 H 6.191064 7.029803 4.192706 11.344219 7.107184 11 12 13 14 15 11 C 0.000000 12 C 2.537049 0.000000 13 C 3.423395 1.562139 0.000000 14 C 4.824098 2.551771 1.575288 0.000000 15 C 5.948538 3.942302 2.589875 1.542428 0.000000 16 C 5.495266 2.990483 2.541522 1.510818 2.495259 17 C 7.257854 4.814006 4.844297 3.930082 4.697091 18 C 6.776778 4.447582 4.313168 3.687569 4.366838 19 C 10.605379 9.086974 8.998098 8.946906 9.283667 20 C 7.539458 5.453100 5.336928 4.953261 5.496574 21 C 8.572542 6.532244 6.604312 6.175798 6.781122 22 C 9.476220 7.618510 7.673241 7.374099 7.897876 23 C 9.471077 7.793946 7.697859 7.570953 7.956295 24 C 8.548992 6.918506 6.646667 6.618156 6.900914 25 C 7.540430 5.704185 5.383184 5.253441 5.593013 26 C 3.349978 2.540150 1.532877 2.558099 3.015682 27 C 3.801349 3.608222 2.544509 3.646578 3.699409 28 C 4.460900 4.750609 3.816265 4.789704 4.675026 29 C 4.752456 5.125149 4.369818 5.152816 5.100669 30 C 4.391894 4.436519 3.865043 4.447777 4.625496 31 C 3.690090 3.149177 2.576550 3.151571 3.608908 32 H 3.141384 4.483981 5.301931 6.719395 7.785903 33 H 1.078604 2.873475 3.614565 4.883082 5.940971 34 H 4.505729 2.712202 1.945603 2.477968 3.090823 35 H 4.903925 2.726694 2.170698 1.090654 2.152064 36 H 8.158326 5.759279 5.896760 4.962410 5.696080 37 H 8.827336 6.705235 6.910454 6.350813 7.056040 38 H 10.331044 8.491866 8.640945 8.304791 8.868794 39 H 8.783787 7.355374 6.972475 7.086147 7.244022 40 H 6.952134 5.183793 4.647089 4.627287 4.838231 41 H 4.106295 3.845264 2.737966 3.888554 3.871678 42 H 5.583236 6.172224 5.451688 6.201061 6.059215 43 H 5.021985 5.118400 4.713046 5.120336 5.325517 44 H 2.727326 1.089029 2.194685 2.802369 4.222651 45 H 3.308287 1.088398 2.179359 2.741838 4.204441 46 H 6.185585 4.281447 2.837089 2.184411 1.090963 47 H 6.878914 4.720096 3.532728 2.171617 1.091670 48 H 5.920872 4.257918 2.852504 2.182469 1.091050 16 17 18 19 20 16 C 0.000000 17 C 2.442175 0.000000 18 C 2.237696 1.371242 0.000000 19 C 7.756728 6.621089 5.710032 0.000000 20 C 3.607407 2.539326 1.473288 4.236806 0.000000 21 C 4.741009 3.026545 2.508257 3.720090 1.405277 22 C 5.997165 4.407819 3.781394 2.454140 2.428929 23 C 6.344966 5.217760 4.281824 1.428215 2.808592 24 C 5.555803 4.957709 3.773931 2.453680 2.429287 25 C 4.169949 3.777655 2.495135 3.721096 1.404273 26 C 3.892587 6.283758 5.801176 10.356103 6.815416 27 C 4.896292 7.267963 6.587004 10.569005 7.405828 28 C 6.148115 8.558979 7.935443 11.895929 8.779754 29 C 6.612748 9.036232 8.598957 12.963192 9.594999 30 C 5.911548 8.272765 8.020341 12.800954 9.155701 31 C 4.573074 6.913504 6.673369 11.569033 7.834465 32 H 6.866556 8.035564 7.228569 9.272536 7.395047 33 H 5.759833 7.659393 7.305860 11.491546 8.211484 34 H 2.434579 4.199087 3.193703 7.149155 3.814326 35 H 2.116831 4.264804 4.338907 9.823703 5.714002 36 H 3.497823 1.078006 2.214715 6.620344 2.945271 37 H 4.854726 2.732766 2.735562 4.580566 2.164386 38 H 6.883112 5.063411 4.651085 2.678068 3.408900 39 H 6.191479 5.896258 4.640174 2.677859 3.409325 40 H 3.791855 4.056721 2.698960 4.589713 2.153410 41 H 4.911253 7.161098 6.304038 9.798379 6.935086 42 H 7.674353 10.100682 9.671464 13.973675 10.660194 43 H 6.559223 8.839614 8.727269 13.702232 9.938263 44 H 3.377620 5.135414 5.041645 9.982020 6.189769 45 H 2.581097 3.958946 3.607232 8.244248 4.575209 46 H 2.786368 4.827389 4.216031 8.600384 5.109857 47 H 2.698301 4.502518 4.407267 9.445944 5.591119 48 H 3.448824 5.728306 5.423036 10.265135 6.545804 21 22 23 24 25 21 C 0.000000 22 C 1.385630 0.000000 23 C 2.414576 1.404218 0.000000 24 C 2.790218 2.427577 1.402615 0.000000 25 C 2.415253 2.790291 2.414667 1.387317 0.000000 26 C 8.112162 9.154410 9.095877 7.965354 6.748259 27 C 8.759086 9.666671 9.408329 8.166007 7.076940 28 C 10.137267 11.044298 10.759737 9.494570 8.430906 29 C 10.919949 11.926179 11.764753 10.550920 9.405869 30 C 10.418169 11.525529 11.526655 10.405444 9.169334 31 C 9.071029 10.202596 10.266287 9.197829 7.929082 32 H 8.214304 8.708180 8.450455 7.652272 7.092234 33 H 9.272320 10.258160 10.307765 9.368071 8.281896 34 H 5.164024 6.059549 5.896554 4.760248 3.559844 35 H 6.826726 8.097219 8.424102 7.558310 6.179739 36 H 2.923089 4.250740 5.288731 5.307712 4.310810 37 H 1.082549 2.128446 3.388187 3.872607 3.403195 38 H 2.144391 1.082632 2.159525 3.409077 3.872913 39 H 3.873014 3.409423 2.158106 1.082798 2.146147 40 H 3.396731 3.871762 3.393095 2.138558 1.081481 41 H 8.302767 9.095904 8.708389 7.416691 6.429478 42 H 11.992288 12.986906 12.795504 11.560807 10.438554 43 H 11.157070 12.316775 12.399015 11.321485 10.052256 44 H 7.191275 8.358141 8.657456 7.850812 6.597110 45 H 5.556222 6.658460 6.935214 6.180856 4.976368 46 H 6.456670 7.445234 7.336128 6.188858 4.962427 47 H 6.771705 7.930247 8.103847 7.154689 5.847169 48 H 7.847178 8.951150 8.959885 7.851953 6.570908 26 27 28 29 30 26 C 0.000000 27 C 1.398805 0.000000 28 C 2.408932 1.384096 0.000000 29 C 2.837017 2.433343 1.383981 0.000000 30 C 2.450495 2.787873 2.376380 1.392299 0.000000 31 C 1.396170 2.376632 2.712171 2.395248 1.384496 32 H 5.705292 5.722495 6.532394 7.270588 7.257061 33 H 3.187141 3.737264 4.150845 4.136640 3.633344 34 H 3.209094 3.611993 4.993075 5.888770 5.652827 35 H 2.795298 4.079058 5.038876 5.109072 4.152723 36 H 7.332325 8.340052 9.626327 10.072955 9.264243 37 H 8.433324 9.220698 10.587875 11.260363 10.635355 38 H 10.140756 10.698140 12.079106 12.933565 12.487756 39 H 8.170429 8.186224 9.459468 10.605773 10.602116 40 H 5.908959 6.122437 7.454042 8.476061 8.329993 41 H 2.150722 1.080236 2.142638 3.403362 3.867911 42 H 3.918979 3.408705 2.149485 1.082132 2.163886 43 H 3.415802 3.869815 3.372555 2.162177 1.082445 44 H 2.783897 4.037741 4.985411 5.062385 4.127746 45 H 3.478100 4.497914 5.726439 6.171425 5.474852 46 H 3.352407 3.695443 4.751520 5.439474 5.211092 47 H 4.020599 4.761567 5.658576 5.962742 5.387902 48 H 2.682269 3.237590 3.955397 4.238335 3.821800 31 32 33 34 35 31 C 0.000000 32 H 6.520037 0.000000 33 H 3.117276 4.167815 0.000000 34 H 4.456474 5.211925 5.056886 0.000000 35 H 2.878610 7.160721 4.764745 3.480041 0.000000 36 H 7.906120 8.817421 8.566037 5.239571 5.202139 37 H 9.263692 8.665640 9.465576 5.703826 6.850284 38 H 11.147877 9.479875 11.117593 7.087594 8.966085 39 H 9.472507 7.701653 9.627207 5.031630 8.088996 40 H 7.148598 6.682654 7.656966 2.748218 5.636745 41 H 3.365810 5.416442 4.305016 3.169111 4.555527 42 H 3.387511 8.047537 4.903930 6.939136 6.115235 43 H 2.136524 8.027036 4.120876 6.576086 4.623675 44 H 2.875848 5.157003 2.699484 3.678346 2.530460 45 H 4.146800 4.609547 3.800827 2.593701 3.017068 46 H 4.246740 7.638169 6.325645 2.692042 3.065972 47 H 4.414113 8.731013 6.836599 3.899174 2.495645 48 H 3.040270 8.021911 5.753620 3.764319 2.478221 36 37 38 39 40 36 H 0.000000 37 H 2.280755 0.000000 38 H 4.698987 2.448286 0.000000 39 H 6.323676 4.955385 4.305003 0.000000 40 H 4.792245 4.301476 4.954388 2.464233 0.000000 41 H 8.234781 8.872468 10.147754 7.336539 5.431311 42 H 11.133936 12.339528 14.000151 11.573576 9.488862 43 H 9.782500 11.293379 13.249386 11.569264 9.253503 44 H 6.011705 7.224255 9.178983 8.349101 6.126572 45 H 4.851757 5.683617 7.490269 6.727827 4.625601 46 H 5.839181 6.886766 8.461495 6.418914 4.106349 47 H 5.394869 6.946059 8.845867 7.581224 5.218758 48 H 6.723328 8.125385 9.933412 8.118098 5.747736 41 42 43 44 45 41 H 0.000000 42 H 4.287158 0.000000 43 H 4.949982 2.519113 0.000000 44 H 4.514216 6.063406 4.608195 0.000000 45 H 4.566222 7.229821 6.132801 1.764982 0.000000 46 H 3.563948 6.386031 6.032617 4.794262 4.462687 47 H 4.952474 6.871334 5.951311 4.882336 4.840859 48 H 3.623850 5.130190 4.499898 4.411557 4.756428 46 47 48 46 H 0.000000 47 H 1.770465 0.000000 48 H 1.772748 1.766841 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): 0.2256604 0.0705483 0.0648309 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 3100.6860443099 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.00D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.26D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-111028.chk" B after Tr= -0.002346 0.000239 0.000021 Rot= 1.000000 -0.000001 -0.000030 0.000053 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 194. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2060 978. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 194. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3176 1527. Error on total polarization charges = 0.02260 SCF Done: E(RB3LYP) = -1795.82749068 A.U. after 10 cycles NFock= 10 Conv=0.23D-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 0.000003840 0.000001027 -0.000002856 2 9 -0.000005560 0.000002656 0.000000618 3 9 -0.000017972 0.000004405 0.000010890 4 8 -0.000002348 0.000007805 0.000005857 5 7 -0.000004082 0.000010283 0.000012532 6 7 0.000008653 -0.000021609 -0.000017948 7 7 -0.000000777 -0.000002508 -0.000007395 8 7 0.000011649 -0.000009636 0.000008546 9 7 0.000011473 -0.000010709 0.000008376 10 6 -0.000009756 0.000012282 0.000019648 11 6 0.000025303 0.000003009 -0.000017367 12 6 -0.000006253 0.000009701 0.000004788 13 6 0.000017062 0.000006036 0.000002192 14 6 -0.000023942 -0.000009300 0.000000533 15 6 0.000010280 0.000001305 -0.000002054 16 6 -0.000017644 0.000018576 -0.000002505 17 6 0.000003717 -0.000000116 0.000004983 18 6 -0.000002461 0.000005419 -0.000013345 19 6 -0.000015045 0.000008106 -0.000016648 20 6 -0.000002072 -0.000001745 0.000006212 21 6 -0.000002465 0.000002010 0.000003174 22 6 0.000000452 -0.000003065 0.000009503 23 6 0.000001537 -0.000002899 -0.000001175 24 6 0.000008522 -0.000005380 -0.000003477 25 6 0.000005614 -0.000004396 -0.000005135 26 6 -0.000003729 -0.000000671 -0.000001457 27 6 -0.000013739 0.000006665 0.000005696 28 6 0.000033750 -0.000010526 -0.000018800 29 6 -0.000018291 0.000003262 0.000009740 30 6 0.000000453 0.000002606 -0.000004952 31 6 0.000009578 -0.000003606 0.000007000 32 1 0.000001595 -0.000003532 -0.000001891 33 1 -0.000001437 -0.000004814 0.000003891 34 1 0.000000719 -0.000002597 -0.000008771 35 1 -0.000001213 -0.000006689 0.000001834 36 1 0.000001651 0.000000693 0.000000613 37 1 0.000000496 0.000000623 -0.000001548 38 1 0.000000071 -0.000000195 -0.000002034 39 1 -0.000002115 -0.000001508 -0.000002442 40 1 -0.000002561 -0.000000163 0.000000954 41 1 0.000001788 -0.000003261 -0.000000967 42 1 -0.000000335 0.000001559 -0.000001778 43 1 0.000001693 0.000001826 0.000000876 44 1 0.000001066 -0.000003814 0.000007489 45 1 0.000004195 -0.000002922 -0.000004254 46 1 -0.000005604 -0.000001056 -0.000001750 47 1 -0.000002470 0.000004047 0.000001744 48 1 -0.000003286 0.000002815 0.000002862 ------------------------------------------------------------------- Cartesian Forces: Max 0.000033750 RMS 0.000008379 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000020324 RMS 0.000004144 Search for a local minimum. Step number 17 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 DE= -6.08D-08 DEPred=-4.50D-08 R= 1.35D+00 Trust test= 1.35D+00 RLast= 5.11D-03 DXMaxT set to 4.24D-01 ITU= 0 0 0 0 1 1 1 1 1 0 1 0 1 0 -1 1 0 Eigenvalues --- 0.00138 0.00174 0.00233 0.00351 0.00420 Eigenvalues --- 0.00747 0.00844 0.01240 0.01525 0.01595 Eigenvalues --- 0.01761 0.01831 0.01899 0.02039 0.02055 Eigenvalues --- 0.02113 0.02122 0.02147 0.02158 0.02158 Eigenvalues --- 0.02163 0.02188 0.02195 0.02204 0.02228 Eigenvalues --- 0.02236 0.02259 0.02273 0.02285 0.02359 Eigenvalues --- 0.02407 0.02413 0.02507 0.02714 0.02976 Eigenvalues --- 0.03707 0.04350 0.04482 0.04955 0.05094 Eigenvalues --- 0.05386 0.05479 0.05631 0.05907 0.05993 Eigenvalues --- 0.06922 0.08031 0.08554 0.09727 0.12848 Eigenvalues --- 0.15668 0.15866 0.15937 0.15997 0.16000 Eigenvalues --- 0.16000 0.16001 0.16001 0.16004 0.16006 Eigenvalues --- 0.16023 0.16123 0.16387 0.16876 0.17736 Eigenvalues --- 0.18272 0.19526 0.21008 0.22028 0.22206 Eigenvalues --- 0.22385 0.22940 0.22966 0.23542 0.23589 Eigenvalues --- 0.24182 0.24425 0.24712 0.24892 0.24970 Eigenvalues --- 0.25040 0.25207 0.25249 0.25674 0.26617 Eigenvalues --- 0.27161 0.27346 0.28225 0.28453 0.29228 Eigenvalues --- 0.30193 0.32131 0.34044 0.34588 0.34713 Eigenvalues --- 0.34787 0.34846 0.35045 0.35224 0.35541 Eigenvalues --- 0.35637 0.35649 0.35675 0.35697 0.35778 Eigenvalues --- 0.35824 0.36013 0.36140 0.36246 0.37035 Eigenvalues --- 0.37302 0.37690 0.41292 0.41463 0.42168 Eigenvalues --- 0.42600 0.43046 0.43882 0.45192 0.45968 Eigenvalues --- 0.46270 0.46412 0.46680 0.46960 0.47081 Eigenvalues --- 0.47986 0.48362 0.48640 0.49351 0.50802 Eigenvalues --- 0.51427 0.52940 0.53645 0.54179 0.59373 Eigenvalues --- 0.63527 0.66300 1.32842 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-5.40172212D-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: 1.44066 -0.60665 0.34039 -0.17440 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00056684 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30492 -0.00001 -0.00004 -0.00003 -0.00007 3.30484 R2 3.25823 0.00000 0.00000 0.00001 0.00001 3.25824 R3 2.58357 0.00000 -0.00001 0.00001 -0.00000 2.58357 R4 2.57374 -0.00002 0.00003 -0.00002 0.00001 2.57375 R5 2.67939 -0.00000 0.00003 -0.00002 0.00001 2.67939 R6 1.84511 -0.00001 0.00000 -0.00001 -0.00001 1.84510 R7 2.57122 -0.00001 0.00001 -0.00000 0.00000 2.57123 R8 2.54815 0.00001 -0.00002 0.00001 -0.00001 2.54814 R9 2.75311 0.00001 -0.00001 0.00000 -0.00001 2.75310 R10 2.49764 -0.00000 0.00001 0.00000 0.00002 2.49766 R11 2.57374 0.00001 -0.00003 -0.00000 -0.00003 2.57371 R12 2.50308 -0.00001 0.00002 -0.00000 0.00001 2.50309 R13 2.46265 0.00002 0.00001 0.00003 0.00003 2.46268 R14 2.61650 -0.00000 0.00000 -0.00001 -0.00001 2.61649 R15 2.18624 0.00002 -0.00001 0.00000 -0.00000 2.18624 R16 2.04014 -0.00000 0.00000 0.00000 0.00000 2.04014 R17 2.03827 -0.00000 -0.00000 -0.00000 -0.00000 2.03826 R18 2.95202 0.00000 -0.00000 -0.00000 -0.00001 2.95201 R19 2.05797 -0.00000 0.00001 -0.00001 0.00000 2.05797 R20 2.05677 -0.00000 0.00000 -0.00000 -0.00000 2.05677 R21 2.97686 0.00002 -0.00006 0.00003 -0.00003 2.97684 R22 2.89672 -0.00000 0.00002 -0.00001 0.00001 2.89673 R23 2.91477 -0.00000 0.00001 -0.00000 0.00001 2.91478 R24 2.85503 -0.00000 0.00001 -0.00001 0.00000 2.85503 R25 2.06104 -0.00000 0.00001 -0.00001 0.00000 2.06104 R26 2.06162 -0.00000 0.00000 -0.00000 -0.00000 2.06162 R27 2.06296 -0.00000 -0.00000 -0.00000 -0.00000 2.06296 R28 2.06179 -0.00000 0.00000 -0.00000 -0.00000 2.06179 R29 2.59127 -0.00000 0.00001 -0.00000 0.00000 2.59127 R30 2.03714 -0.00000 -0.00000 0.00000 -0.00000 2.03714 R31 2.78411 0.00001 -0.00000 0.00001 0.00001 2.78412 R32 2.69893 -0.00001 0.00001 -0.00000 0.00000 2.69894 R33 2.65559 0.00000 0.00000 -0.00000 0.00000 2.65559 R34 2.65369 0.00001 -0.00001 0.00000 -0.00000 2.65369 R35 2.61846 0.00000 -0.00001 0.00001 -0.00001 2.61846 R36 2.04572 0.00000 0.00000 0.00000 0.00000 2.04573 R37 2.65359 0.00001 0.00000 0.00000 0.00001 2.65359 R38 2.04588 -0.00000 0.00000 -0.00000 0.00000 2.04588 R39 2.65056 0.00000 -0.00001 0.00000 -0.00001 2.65055 R40 2.62165 0.00000 0.00000 0.00000 0.00000 2.62165 R41 2.04619 -0.00000 0.00000 -0.00000 0.00000 2.04619 R42 2.04370 -0.00000 -0.00000 -0.00000 -0.00000 2.04370 R43 2.64336 -0.00000 -0.00001 -0.00001 -0.00001 2.64334 R44 2.63838 -0.00001 0.00002 -0.00000 0.00002 2.63840 R45 2.61556 0.00000 0.00000 0.00001 0.00001 2.61557 R46 2.04135 0.00000 -0.00001 0.00001 0.00000 2.04135 R47 2.61534 0.00001 -0.00002 0.00001 -0.00002 2.61533 R48 2.63106 -0.00001 0.00002 -0.00000 0.00002 2.63108 R49 2.04493 0.00000 -0.00000 0.00000 -0.00000 2.04493 R50 2.61632 0.00000 -0.00001 -0.00000 -0.00001 2.61630 R51 2.04552 -0.00000 0.00000 -0.00000 0.00000 2.04552 A1 1.55966 -0.00000 0.00000 0.00001 0.00001 1.55967 A2 1.87210 0.00000 0.00002 -0.00000 0.00002 1.87212 A3 1.90611 0.00000 -0.00000 -0.00001 -0.00001 1.90610 A4 2.11792 -0.00001 -0.00004 -0.00002 -0.00005 2.11787 A5 2.25912 0.00001 0.00004 0.00003 0.00006 2.25918 A6 1.79554 -0.00000 -0.00000 0.00002 0.00001 1.79556 A7 1.79331 -0.00000 0.00001 0.00001 0.00002 1.79333 A8 1.96677 -0.00000 -0.00000 -0.00001 -0.00002 1.96675 A9 2.00186 0.00000 -0.00000 -0.00001 -0.00002 2.00184 A10 2.12610 -0.00000 -0.00002 0.00000 -0.00001 2.12609 A11 2.15520 -0.00000 0.00002 0.00002 0.00003 2.15524 A12 1.92795 0.00000 -0.00000 -0.00000 -0.00001 1.92794 A13 2.15059 -0.00001 0.00005 -0.00002 0.00003 2.15062 A14 2.20458 0.00001 -0.00004 0.00002 -0.00002 2.20456 A15 1.98771 -0.00001 -0.00002 -0.00003 -0.00006 1.98765 A16 1.88997 0.00001 0.00004 0.00005 0.00009 1.89006 A17 1.85627 0.00000 -0.00005 -0.00001 -0.00006 1.85622 A18 1.92822 0.00000 0.00004 0.00002 0.00006 1.92828 A19 1.90790 -0.00000 -0.00002 -0.00002 -0.00004 1.90785 A20 1.89029 -0.00000 0.00001 0.00000 0.00001 1.89030 A21 1.91385 -0.00000 -0.00005 -0.00001 -0.00006 1.91379 A22 1.92413 0.00000 0.00003 -0.00000 0.00003 1.92416 A23 1.86753 -0.00000 0.00002 -0.00005 -0.00003 1.86751 A24 1.89970 0.00000 0.00001 0.00004 0.00005 1.89975 A25 1.92529 0.00000 0.00001 0.00002 0.00003 1.92532 A26 1.93331 -0.00000 -0.00003 0.00000 -0.00002 1.93328 A27 1.96064 -0.00000 0.00002 -0.00001 0.00001 1.96065 A28 1.93493 -0.00001 0.00003 -0.00003 0.00001 1.93494 A29 1.87854 0.00001 -0.00002 0.00002 0.00001 1.87855 A30 1.91316 0.00001 -0.00004 0.00001 -0.00002 1.91314 A31 1.89218 -0.00000 0.00000 -0.00001 -0.00001 1.89217 A32 1.88192 -0.00000 -0.00000 0.00001 0.00001 1.88194 A33 1.93614 0.00001 -0.00003 0.00003 0.00000 1.93614 A34 1.91774 -0.00000 0.00001 -0.00002 -0.00001 1.91773 A35 1.93335 -0.00000 0.00002 -0.00001 0.00001 1.93336 A36 1.89227 -0.00000 0.00000 -0.00000 0.00000 1.89227 A37 1.89664 -0.00000 -0.00001 0.00001 -0.00001 1.89663 A38 1.88649 0.00000 0.00001 -0.00000 0.00001 1.88650 A39 1.97981 0.00000 0.00001 0.00000 0.00001 1.97983 A40 2.13700 0.00000 0.00004 0.00004 0.00008 2.13708 A41 2.16610 -0.00000 -0.00005 -0.00005 -0.00010 2.16600 A42 1.93151 0.00000 -0.00000 -0.00001 -0.00001 1.93149 A43 2.09921 -0.00000 -0.00002 0.00001 -0.00001 2.09920 A44 2.25236 -0.00000 0.00003 -0.00000 0.00002 2.25238 A45 1.98699 0.00000 -0.00001 0.00001 0.00001 1.98699 A46 2.09013 0.00001 -0.00001 0.00002 0.00001 2.09014 A47 2.20597 -0.00001 0.00002 -0.00003 -0.00002 2.20596 A48 2.11561 -0.00000 0.00001 -0.00002 -0.00001 2.11560 A49 2.09837 0.00000 0.00001 0.00000 0.00001 2.09838 A50 2.06920 0.00000 -0.00001 0.00001 0.00000 2.06920 A51 2.11160 -0.00000 0.00000 -0.00000 -0.00000 2.11160 A52 2.10069 -0.00000 0.00002 -0.00002 -0.00000 2.10069 A53 2.07084 0.00000 -0.00002 0.00002 0.00000 2.07084 A54 2.09222 -0.00000 0.00001 -0.00001 0.00000 2.09222 A55 2.09679 -0.00000 0.00000 0.00000 0.00000 2.09680 A56 2.09416 0.00000 -0.00001 0.00001 -0.00001 2.09415 A57 2.09602 -0.00000 0.00000 -0.00000 -0.00000 2.09602 A58 2.09733 -0.00000 0.00001 -0.00001 0.00001 2.09734 A59 2.08983 0.00001 -0.00002 0.00001 -0.00000 2.08982 A60 2.09225 -0.00000 0.00001 -0.00001 0.00000 2.09226 A61 2.09397 0.00000 -0.00000 0.00000 -0.00000 2.09397 A62 2.09696 0.00000 -0.00001 0.00000 -0.00000 2.09696 A63 2.11126 0.00000 0.00000 -0.00001 -0.00000 2.11126 A64 2.08564 -0.00000 0.00001 -0.00001 0.00000 2.08564 A65 2.08626 0.00000 -0.00001 0.00002 0.00000 2.08627 A66 2.10086 -0.00001 0.00002 -0.00002 -0.00001 2.10085 A67 2.14909 0.00000 -0.00002 0.00002 -0.00000 2.14909 A68 2.03320 0.00000 0.00001 0.00001 0.00001 2.03321 A69 2.09275 0.00000 -0.00002 0.00001 -0.00001 2.09274 A70 2.09096 -0.00000 -0.00000 -0.00000 -0.00001 2.09095 A71 2.09947 -0.00000 0.00002 -0.00001 0.00002 2.09948 A72 2.06404 0.00000 -0.00001 0.00001 -0.00001 2.06403 A73 2.07132 0.00001 -0.00002 0.00001 -0.00000 2.07132 A74 2.14783 -0.00001 0.00003 -0.00002 0.00001 2.14784 A75 2.05480 0.00000 -0.00001 0.00001 0.00000 2.05480 A76 2.10842 -0.00000 0.00001 -0.00001 -0.00001 2.10841 A77 2.11997 -0.00000 0.00001 -0.00000 0.00001 2.11998 A78 2.08075 0.00000 -0.00000 0.00000 -0.00000 2.08074 A79 2.11666 -0.00000 0.00001 -0.00000 0.00000 2.11666 A80 2.08578 0.00000 -0.00000 0.00000 0.00000 2.08578 A81 2.08217 0.00000 -0.00001 0.00001 0.00000 2.08217 A82 2.04398 -0.00000 0.00001 -0.00001 0.00001 2.04398 A83 2.15704 -0.00000 0.00000 -0.00001 -0.00001 2.15703 A84 3.14143 -0.00000 0.00005 0.00000 0.00006 3.14149 A85 3.14193 0.00000 -0.00011 0.00002 -0.00009 3.14184 D1 -0.00107 0.00000 -0.00000 0.00008 0.00007 -0.00100 D2 3.11607 0.00000 -0.00002 0.00008 0.00006 3.11613 D3 0.00589 -0.00000 0.00002 -0.00010 -0.00008 0.00581 D4 -3.12136 -0.00000 -0.00002 0.00002 0.00000 -3.12136 D5 1.32626 0.00000 0.00013 0.00029 0.00042 1.32668 D6 -0.76502 0.00000 0.00014 0.00024 0.00038 -0.76464 D7 -2.86870 0.00000 0.00013 0.00027 0.00041 -2.86829 D8 -0.00434 0.00001 -0.00016 0.00064 0.00048 -0.00387 D9 -3.13744 0.00001 -0.00011 0.00047 0.00036 -3.13708 D10 0.00425 -0.00001 0.00013 -0.00047 -0.00035 0.00390 D11 -3.12633 -0.00000 0.00002 -0.00024 -0.00022 -3.12655 D12 3.13644 -0.00001 0.00007 -0.00028 -0.00021 3.13623 D13 0.00586 -0.00000 -0.00003 -0.00006 -0.00009 0.00577 D14 -1.60947 0.00000 -0.00068 -0.00009 -0.00077 -1.61024 D15 2.52133 -0.00000 -0.00074 -0.00013 -0.00088 2.52046 D16 0.49300 -0.00000 -0.00075 -0.00015 -0.00090 0.49210 D17 1.54252 -0.00000 -0.00062 -0.00030 -0.00092 1.54160 D18 -0.60987 -0.00000 -0.00068 -0.00034 -0.00102 -0.61089 D19 -2.63820 -0.00001 -0.00069 -0.00036 -0.00105 -2.63925 D20 0.00318 -0.00001 0.00015 -0.00063 -0.00047 0.00271 D21 3.13737 -0.00000 0.00003 -0.00010 -0.00007 3.13730 D22 -0.00075 0.00001 -0.00008 0.00036 0.00028 -0.00047 D23 -3.13480 -0.00000 0.00004 -0.00018 -0.00014 -3.13494 D24 -0.00214 0.00000 -0.00003 0.00008 0.00005 -0.00209 D25 3.12802 -0.00000 0.00008 -0.00015 -0.00008 3.12794 D26 -0.00408 -0.00000 -0.00002 -0.00003 -0.00005 -0.00413 D27 -3.12075 -0.00000 -0.00000 -0.00003 -0.00004 -3.12078 D28 0.00886 -0.00000 0.00004 -0.00005 -0.00001 0.00885 D29 3.13705 -0.00000 0.00005 -0.00003 0.00002 3.13707 D30 0.96135 -0.00000 -0.00015 -0.00001 -0.00017 0.96118 D31 3.06751 -0.00000 -0.00014 0.00000 -0.00014 3.06737 D32 -1.09114 -0.00000 -0.00016 0.00004 -0.00012 -1.09126 D33 3.09279 -0.00000 -0.00008 0.00004 -0.00005 3.09274 D34 -1.08424 0.00000 -0.00007 0.00005 -0.00002 -1.08426 D35 1.04030 0.00000 -0.00009 0.00009 0.00001 1.04031 D36 -1.11191 -0.00000 -0.00006 0.00004 -0.00003 -1.11194 D37 0.99425 0.00000 -0.00005 0.00005 0.00000 0.99425 D38 3.11879 0.00000 -0.00007 0.00009 0.00002 3.11881 D39 -1.09396 -0.00000 -0.00002 0.00006 0.00004 -1.09393 D40 1.05324 0.00000 -0.00003 0.00005 0.00002 1.05326 D41 3.10756 0.00000 -0.00002 0.00006 0.00004 3.10761 D42 3.08940 -0.00000 0.00002 0.00005 0.00007 3.08946 D43 -1.04659 0.00000 0.00001 0.00004 0.00005 -1.04654 D44 1.00774 0.00000 0.00002 0.00005 0.00007 1.00781 D45 0.96974 -0.00000 0.00001 -0.00000 0.00001 0.96975 D46 3.11694 0.00000 0.00001 -0.00001 -0.00001 3.11694 D47 -1.11191 -0.00000 0.00001 0.00000 0.00002 -1.11190 D48 -0.01655 0.00000 0.00008 0.00001 0.00008 -0.01647 D49 3.13460 0.00000 0.00006 0.00001 0.00007 3.13467 D50 2.06431 -0.00000 0.00004 -0.00003 0.00001 2.06432 D51 -1.06773 -0.00000 0.00002 -0.00003 -0.00001 -1.06773 D52 -2.11436 0.00000 0.00004 0.00004 0.00007 -2.11429 D53 1.03679 0.00000 0.00002 0.00004 0.00006 1.03685 D54 1.03435 -0.00000 -0.00003 0.00004 0.00001 1.03437 D55 3.12647 -0.00000 -0.00003 0.00004 0.00000 3.12647 D56 -1.07354 -0.00000 -0.00001 0.00002 0.00001 -1.07353 D57 -1.12504 0.00000 -0.00006 0.00007 0.00001 -1.12502 D58 0.96708 0.00000 -0.00007 0.00007 0.00001 0.96708 D59 3.05025 0.00000 -0.00004 0.00005 0.00001 3.05027 D60 3.10802 0.00000 -0.00003 0.00005 0.00002 3.10804 D61 -1.08305 0.00000 -0.00004 0.00005 0.00001 -1.08304 D62 1.00013 -0.00000 -0.00001 0.00003 0.00002 1.00015 D63 2.32352 -0.00000 -0.00014 -0.00034 -0.00047 2.32305 D64 -0.84517 -0.00000 -0.00015 -0.00033 -0.00049 -0.84566 D65 -1.78527 -0.00000 -0.00011 -0.00036 -0.00047 -1.78574 D66 1.32922 -0.00000 -0.00013 -0.00036 -0.00049 1.32873 D67 0.27126 -0.00000 -0.00013 -0.00036 -0.00049 0.27077 D68 -2.89743 -0.00000 -0.00015 -0.00036 -0.00051 -2.89794 D69 -0.00947 0.00000 -0.00004 0.00011 0.00007 -0.00941 D70 -3.13661 0.00000 -0.00005 0.00008 0.00003 -3.13658 D71 3.11617 -0.00000 0.00001 -0.00003 -0.00002 3.11615 D72 -0.01097 -0.00000 -0.00000 -0.00005 -0.00006 -0.01102 D73 2.94531 -0.00000 0.00055 -0.00053 0.00002 2.94532 D74 -0.19955 -0.00000 0.00055 -0.00054 0.00001 -0.19954 D75 -0.21152 -0.00000 0.00056 -0.00051 0.00005 -0.21147 D76 2.92681 -0.00000 0.00057 -0.00052 0.00005 2.92686 D77 3.13216 -0.00000 0.00002 -0.00004 -0.00002 3.13215 D78 -0.02066 -0.00000 0.00004 -0.00006 -0.00002 -0.02069 D79 -0.00623 -0.00000 0.00002 -0.00003 -0.00001 -0.00623 D80 3.12413 -0.00000 0.00004 -0.00005 -0.00002 3.12412 D81 -3.13369 0.00000 -0.00002 0.00003 0.00002 -3.13368 D82 0.00058 0.00000 -0.00002 0.00003 0.00001 0.00059 D83 0.00473 0.00000 -0.00002 0.00003 0.00001 0.00474 D84 3.13900 0.00000 -0.00002 0.00002 0.00000 3.13901 D85 0.00383 -0.00000 -0.00002 0.00001 -0.00001 0.00382 D86 3.13912 0.00000 0.00001 -0.00000 0.00000 3.13912 D87 -3.12672 -0.00000 -0.00003 0.00004 0.00000 -3.12672 D88 0.00857 -0.00000 -0.00001 0.00002 0.00001 0.00858 D89 3.14012 0.00000 0.00002 0.00000 0.00003 3.14015 D90 0.00017 0.00000 0.00001 0.00001 0.00002 0.00019 D91 0.00482 0.00000 -0.00000 0.00002 0.00002 0.00484 D92 -3.13513 0.00000 -0.00002 0.00002 0.00001 -3.13512 D93 -3.14159 -0.00000 -0.00002 -0.00001 -0.00003 3.14157 D94 0.00231 0.00000 -0.00002 -0.00000 -0.00002 0.00228 D95 -0.00165 -0.00000 -0.00000 -0.00001 -0.00001 -0.00166 D96 -3.14094 0.00000 -0.00000 -0.00001 -0.00001 -3.14095 D97 -0.00085 -0.00000 0.00001 -0.00001 0.00000 -0.00085 D98 -3.13513 0.00000 0.00001 0.00000 0.00001 -3.13512 D99 3.13843 -0.00000 0.00001 -0.00001 -0.00000 3.13843 D100 0.00415 -0.00000 0.00001 -0.00000 0.00000 0.00416 D101 -3.13328 -0.00000 -0.00002 -0.00001 -0.00002 -3.13331 D102 0.01106 0.00000 -0.00004 -0.00000 -0.00004 0.01102 D103 -0.00064 -0.00000 -0.00000 -0.00001 -0.00001 -0.00064 D104 -3.13948 0.00000 -0.00002 -0.00000 -0.00002 -3.13950 D105 -0.00626 -0.00000 0.00000 -0.00002 -0.00001 -0.00627 D106 3.13471 0.00000 0.00001 0.00001 0.00002 3.13473 D107 -3.13863 -0.00000 -0.00001 -0.00002 -0.00003 -3.13866 D108 0.00233 0.00000 -0.00000 0.00001 0.00001 0.00234 D109 3.14053 0.00000 0.00000 0.00001 0.00001 3.14054 D110 -0.00123 -0.00000 0.00001 -0.00000 0.00000 -0.00123 D111 -0.00382 -0.00000 0.00002 0.00000 0.00002 -0.00380 D112 3.13760 -0.00000 0.00003 -0.00001 0.00002 3.13762 D113 -3.14031 0.00000 -0.00001 0.00000 -0.00000 -3.14032 D114 0.00124 -0.00000 0.00000 -0.00001 -0.00001 0.00123 D115 0.00145 0.00000 -0.00001 0.00001 0.00001 0.00146 D116 -3.14018 0.00000 0.00000 -0.00000 -0.00000 -3.14018 D117 0.00020 -0.00000 0.00001 -0.00001 -0.00001 0.00019 D118 -3.14090 -0.00000 0.00002 -0.00001 0.00000 -3.14090 D119 -3.14135 0.00000 -0.00000 0.00000 -0.00000 -3.14135 D120 0.00073 0.00000 0.00001 0.00001 0.00001 0.00074 D121 3.13883 0.00000 0.00001 0.00003 0.00004 3.13887 D122 -0.00215 0.00000 0.00000 0.00000 0.00000 -0.00214 D123 -0.00324 0.00000 -0.00000 0.00003 0.00003 -0.00321 D124 3.13897 0.00000 -0.00001 0.00000 -0.00001 3.13896 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.002789 0.001800 NO RMS Displacement 0.000567 0.001200 YES Predicted change in Energy=-2.640528D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.934578 8.080731 6.767578 2 9 0 -1.989412 10.803335 2.725410 3 9 0 2.430587 9.268296 -0.051352 4 8 0 1.111632 8.452625 4.497521 5 7 0 1.109374 11.303328 5.049790 6 7 0 2.131036 11.116027 5.928683 7 7 0 2.616180 12.806566 4.509971 8 7 0 -0.482338 7.376204 6.522991 9 7 0 3.724081 4.025440 11.954459 10 6 0 3.006419 12.036404 5.563281 11 6 0 1.420636 12.317248 4.217134 12 6 0 -0.093785 10.483367 5.100408 13 6 0 -0.037759 9.220699 4.182364 14 6 0 -1.342512 8.367840 4.409823 15 6 0 -1.405387 7.134732 3.485381 16 6 0 -1.453165 7.927580 5.850830 17 6 0 -2.152043 7.347917 8.117927 18 6 0 -0.849851 7.042660 7.815568 19 6 0 2.953490 4.535816 11.258657 20 6 0 0.128999 6.403571 8.712231 21 6 0 -0.125522 6.263950 10.087197 22 6 0 0.793659 5.652128 10.924300 23 6 0 2.001973 5.165650 10.399748 24 6 0 2.271040 5.302618 9.030017 25 6 0 1.342472 5.915392 8.201210 26 6 0 0.090362 9.636680 2.712576 27 6 0 1.212739 9.261708 1.966721 28 6 0 1.323175 9.650905 0.643064 29 6 0 0.362351 10.408289 -0.003904 30 6 0 -0.760867 10.789874 0.724996 31 6 0 -0.870671 10.402306 2.049588 32 1 0 3.949410 12.159709 6.074255 33 1 0 0.761318 12.665523 3.437783 34 1 0 0.924742 7.980133 5.331280 35 1 0 -2.197946 9.007546 4.189508 36 1 0 -2.694667 7.177057 9.033603 37 1 0 -1.044404 6.644219 10.514947 38 1 0 0.584458 5.553918 11.981979 39 1 0 3.201288 4.928354 8.621338 40 1 0 1.553013 6.012671 7.144893 41 1 0 1.988642 8.667055 2.426363 42 1 0 0.485563 10.691197 -1.041107 43 1 0 -1.547787 11.382041 0.275795 44 1 0 -0.945166 11.109004 4.836376 45 1 0 -0.207898 10.170283 6.136538 46 1 0 -0.547120 6.481263 3.648343 47 1 0 -2.315143 6.565908 3.686689 48 1 0 -1.419976 7.437244 2.437210 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.964375 0.000000 3 F 8.757461 5.440877 0.000000 4 O 4.654383 4.275826 4.805956 0.000000 5 N 5.448805 3.905792 5.648771 2.903707 0.000000 6 N 5.964664 5.228462 6.266152 3.190786 1.360635 7 N 7.631593 5.330016 5.775765 4.606584 2.195812 8 N 2.563136 5.332740 7.435532 2.793197 4.486221 9 N 9.364127 12.796843 13.164352 9.057084 10.367199 10 C 7.238309 5.876418 6.286343 4.191602 2.097582 11 C 6.589440 4.018158 5.341917 3.887082 1.348418 12 C 4.077036 3.055551 5.864254 2.437296 1.456877 13 C 4.046532 2.904548 4.900955 1.417873 2.530945 14 C 2.859390 3.031066 5.911784 2.457174 3.877937 15 C 3.742480 3.791739 5.636957 3.016066 5.113569 16 C 1.748848 4.280861 7.191440 2.947084 4.313230 17 C 1.724188 6.406684 9.561667 4.997929 5.974579 18 C 2.553814 6.430473 8.809266 4.104248 5.444391 19 C 8.210090 11.684621 12.271353 8.027876 9.367498 20 C 3.997506 7.725775 9.502860 4.788315 6.195340 21 C 4.712893 8.847372 10.878877 6.129056 7.231582 22 C 6.089023 10.074830 11.671382 7.017647 8.157549 23 C 6.786745 10.325217 11.235698 6.814191 8.190842 24 C 6.319415 9.389217 9.910769 5.640061 7.293847 25 C 5.003714 8.060882 8.973892 4.495347 6.246250 26 C 5.292852 2.384682 3.640283 2.372975 3.046091 27 C 6.453152 3.634005 2.357079 2.658907 3.699218 28 C 7.622570 4.078908 1.361972 4.041963 4.711204 29 C 7.882908 3.624363 2.362083 4.964763 5.186421 30 C 6.969739 2.347586 3.619847 4.816735 4.739755 31 C 5.648792 1.367165 4.074093 3.704479 3.705892 32 H 8.031690 6.951555 6.941913 4.927631 3.138267 33 H 6.765168 3.397313 5.147977 4.358242 2.138991 34 H 4.119154 4.822169 5.735823 0.976386 3.340203 35 H 2.836910 2.326354 6.283009 3.369885 4.116925 36 H 2.451337 7.310305 10.638511 6.057312 6.882413 37 H 4.436113 8.880774 11.428387 6.642909 7.497600 38 H 6.779261 10.948299 12.728152 8.043477 9.021447 39 H 7.143022 9.809216 9.728548 5.813176 7.600813 40 H 4.955575 7.418292 7.947023 3.627226 5.707655 41 H 6.589994 4.525267 2.587640 2.259385 3.821704 42 H 8.915574 4.508296 2.605261 6.006628 6.153281 43 H 7.413844 2.555494 4.516902 5.785928 5.464222 44 H 4.105817 2.374881 6.218827 3.376625 2.074715 45 H 3.492739 3.900043 6.787132 2.716226 2.049395 46 H 4.241213 4.648904 5.506545 2.712716 5.287754 47 H 3.488591 4.357286 6.617991 3.994989 6.002376 48 H 4.632514 3.426060 4.936855 3.418322 5.307523 6 7 8 9 10 6 N 0.000000 7 N 2.259652 0.000000 8 N 4.601000 6.568249 0.000000 9 N 9.440561 11.565293 7.643456 0.000000 10 C 1.321706 1.361946 5.899994 10.273156 0.000000 11 C 2.208392 1.324579 5.775136 11.572646 2.098974 12 C 2.456852 3.617979 3.439357 10.161640 3.498205 13 C 3.368318 4.473159 3.013029 10.077084 4.370599 14 C 4.682414 5.948408 2.487714 10.072156 5.805344 15 C 5.858901 7.027978 3.183928 10.378074 6.914339 16 C 4.797786 6.493225 1.303196 8.904204 6.070668 17 C 6.110336 8.096304 2.309228 7.764449 7.424140 18 C 5.388724 7.494194 1.384584 6.866942 6.699335 19 C 8.507893 10.680068 6.503788 1.156907 9.418011 20 C 5.827824 8.052540 2.472351 5.393715 7.065708 21 C 6.777016 9.023757 3.750732 4.828772 7.974716 22 C 7.523228 9.780142 4.896134 3.506382 8.625301 23 C 7.444063 9.666971 5.107602 2.585123 8.462127 24 C 6.590418 8.766936 4.262163 3.506404 7.609396 25 C 5.729993 7.920596 2.877555 4.830203 6.869801 26 C 4.086094 4.433797 4.467326 11.406241 4.731657 27 C 4.469777 4.582988 5.214212 11.553365 4.883796 28 C 5.544095 5.155873 6.558024 12.859155 5.721228 29 C 6.230949 5.586282 7.246199 13.965831 6.374590 30 C 5.962200 5.458711 6.734053 13.855438 6.257418 31 C 4.956513 4.898171 5.414742 12.644470 5.481618 32 H 2.101654 2.154742 6.536335 10.039616 1.079598 33 H 3.237537 2.147089 6.248366 12.488505 3.154998 34 H 3.412604 5.179765 1.940304 8.206241 4.565143 35 H 5.119620 6.140933 3.324114 10.962949 6.176297 36 H 6.960131 8.964357 3.352198 7.724274 8.255832 37 H 7.149427 9.350621 4.097247 5.627491 8.366828 38 H 8.364888 10.609415 5.853147 3.492024 9.438654 39 H 6.832506 8.905724 4.895317 3.492601 7.740417 40 H 5.278022 7.364111 2.527576 5.638666 6.395251 41 H 4.275977 4.676620 4.955239 10.739690 4.714725 42 H 7.173983 6.311005 8.315142 14.960116 7.195988 43 H 6.749788 6.107056 7.497291 14.775093 7.009029 44 H 3.264384 3.958717 4.122217 11.074559 4.123528 45 H 2.531451 4.191792 2.833997 9.331011 3.760700 46 H 5.818376 7.124487 3.011431 9.657422 6.866892 47 H 6.745267 7.996346 3.472804 10.549040 7.859194 48 H 6.191407 7.029688 4.192433 11.343710 7.107571 11 12 13 14 15 11 C 0.000000 12 C 2.537077 0.000000 13 C 3.422972 1.562137 0.000000 14 C 4.823892 2.551799 1.575274 0.000000 15 C 5.948137 3.942330 2.589875 1.542434 0.000000 16 C 5.495169 2.990501 2.541517 1.510819 2.495243 17 C 7.257718 4.813824 4.844189 3.930091 4.697172 18 C 6.776807 4.447718 4.313180 3.687535 4.366648 19 C 10.605818 9.087534 8.998312 8.946875 9.283210 20 C 7.539615 5.453406 5.337013 4.953222 5.496262 21 C 8.572669 6.532423 6.604325 6.175758 6.780876 22 C 9.476444 7.618802 7.673308 7.374058 7.897558 23 C 9.471432 7.794442 7.698038 7.570918 7.955869 24 C 8.549390 6.919132 6.646928 6.618122 6.900416 25 C 7.540738 5.704752 5.383420 5.253404 5.592545 26 C 3.349443 2.540183 1.532884 2.558072 3.015666 27 C 3.800513 3.608247 2.544504 3.646512 3.699316 28 C 4.460141 4.750650 3.816263 4.789636 4.674927 29 C 4.751973 5.125202 4.369817 5.152764 5.100606 30 C 4.391680 4.436572 3.865047 4.447753 4.625494 31 C 3.689898 3.149226 2.576562 3.151570 3.608942 32 H 3.141404 4.483963 5.302315 6.719601 7.786303 33 H 1.078603 2.873557 3.613825 4.882729 5.940246 34 H 4.505308 2.712357 1.945616 2.477870 3.090557 35 H 4.903981 2.726772 2.170690 1.090656 2.152063 36 H 8.158165 5.759019 5.896622 4.962421 5.696209 37 H 8.827351 6.705219 6.910368 6.350769 7.055898 38 H 10.331246 8.492085 8.640974 8.304752 8.868519 39 H 8.784275 7.356128 6.972814 7.086116 7.243453 40 H 6.952480 5.184494 4.647427 4.627255 4.837683 41 H 4.105289 3.845257 2.737949 3.888474 3.871559 42 H 5.582786 6.172280 5.451686 6.201007 6.059145 43 H 5.021981 5.118459 4.713053 5.120326 5.325538 44 H 2.727697 1.089030 2.194724 2.802465 4.222775 45 H 3.308427 1.088397 2.179323 2.741841 4.204424 46 H 6.185006 4.281452 2.837100 2.184416 1.090963 47 H 6.878613 4.720118 3.532717 2.171611 1.091669 48 H 5.920443 4.257966 2.852508 2.182479 1.091050 16 17 18 19 20 16 C 0.000000 17 C 2.442165 0.000000 18 C 2.237692 1.371242 0.000000 19 C 7.756756 6.621070 5.710038 0.000000 20 C 3.607418 2.539319 1.473291 4.236808 0.000000 21 C 4.741002 3.026515 2.508254 3.720092 1.405278 22 C 5.997166 4.407787 3.781391 2.454143 2.428928 23 C 6.344989 5.217743 4.281828 1.428216 2.808593 24 C 5.555840 4.957703 3.773936 2.453683 2.429285 25 C 4.169985 3.777658 2.495142 3.721101 1.404271 26 C 3.892575 6.283681 5.801162 10.356246 6.815449 27 C 4.896248 7.267853 6.586916 10.569028 7.405764 28 C 6.148068 8.558882 7.935351 11.895919 8.779674 29 C 6.612709 9.036160 8.598897 12.963226 9.594958 30 C 5.911529 8.272718 8.020333 12.801082 9.155732 31 C 4.573074 6.913461 6.673394 11.569221 7.834541 32 H 6.866488 8.034779 7.228365 9.273275 7.395105 33 H 5.759760 7.659527 7.305988 11.491903 8.211679 34 H 2.434571 4.199013 3.193701 7.149332 3.814392 35 H 2.116842 4.264851 4.338946 9.823775 5.714052 36 H 3.497807 1.078006 2.214727 6.620325 2.945276 37 H 4.854697 2.732720 2.735553 4.580571 2.164387 38 H 6.883107 5.063375 4.651083 2.678066 3.408901 39 H 6.191527 5.896258 4.640181 2.677861 3.409323 40 H 3.791910 4.056737 2.698970 4.589716 2.153408 41 H 4.911195 7.160957 6.303906 9.798341 6.934967 42 H 7.674311 10.100614 9.671394 13.973675 10.660135 43 H 6.559213 8.839588 8.727286 13.702393 9.938321 44 H 3.377668 5.135261 5.041808 9.982586 6.190087 45 H 2.581092 3.958706 3.607391 8.244859 4.575567 46 H 2.786341 4.827427 4.215754 8.599763 5.109416 47 H 2.698270 4.502667 4.407042 9.445342 5.590730 48 H 3.448816 5.728390 5.422866 10.264669 6.545509 21 22 23 24 25 21 C 0.000000 22 C 1.385627 0.000000 23 C 2.414578 1.404222 0.000000 24 C 2.790215 2.427575 1.402612 0.000000 25 C 2.415253 2.790291 2.414669 1.387318 0.000000 26 C 8.112149 9.154436 9.095988 7.965521 6.748398 27 C 8.758974 9.666587 9.408322 8.166061 7.076970 28 C 10.137151 11.044203 10.759701 9.494579 8.430895 29 C 10.919885 11.926137 11.764761 10.550958 9.405884 30 C 10.418179 11.525571 11.526752 10.405567 9.169426 31 C 9.071074 10.202681 10.266442 9.198019 7.929240 32 H 8.213936 8.708060 8.450992 7.653310 7.093064 33 H 9.272612 10.258494 10.308069 9.368283 8.282043 34 H 5.164019 6.059593 5.896704 4.760490 3.560078 35 H 6.826785 8.097281 8.424166 7.558364 6.179784 36 H 2.923068 4.250713 5.288718 5.307709 4.310820 37 H 1.082552 2.128448 3.388193 3.872606 3.403196 38 H 2.144392 1.082633 2.159526 3.409074 3.872914 39 H 3.873012 3.409422 2.158103 1.082799 2.146147 40 H 3.396730 3.871761 3.393095 2.138559 1.081479 41 H 8.302589 9.095752 8.708322 7.416700 6.429466 42 H 11.992210 12.986844 12.795481 11.560807 10.438536 43 H 11.157119 12.316856 12.399143 11.321627 10.052365 44 H 7.191487 8.358458 8.657956 7.851416 6.597651 45 H 5.556431 6.658792 6.935766 6.181547 4.977009 46 H 6.456300 7.444777 7.335543 6.188187 4.961791 47 H 6.771420 7.929859 8.103294 7.154030 5.846557 48 H 7.846944 8.950839 8.959458 7.851454 6.570453 26 27 28 29 30 26 C 0.000000 27 C 1.398797 0.000000 28 C 2.408922 1.384102 0.000000 29 C 2.837009 2.433346 1.383973 0.000000 30 C 2.450494 2.787883 2.376382 1.392307 0.000000 31 C 1.396180 2.376642 2.712171 2.395247 1.384489 32 H 5.706033 5.723602 6.533685 7.271759 7.257943 33 H 3.185906 3.735473 4.148982 4.135153 3.632399 34 H 3.209042 3.611873 4.992954 5.888668 5.652767 35 H 2.795263 4.078989 5.038796 5.109002 4.152677 36 H 7.332225 8.339928 9.626220 10.072872 9.264177 37 H 8.433239 9.220526 10.587712 11.260258 10.635318 38 H 10.140755 10.698029 12.078990 12.933508 12.487786 39 H 8.170659 8.186343 9.459527 10.605850 10.602278 40 H 5.909165 6.122539 7.454083 8.476109 8.330113 41 H 2.150711 1.080236 2.142654 3.403369 3.867921 42 H 3.918970 3.408703 2.149473 1.082132 2.163896 43 H 3.415804 3.869825 3.372557 2.162186 1.082445 44 H 2.783987 4.037818 4.985508 5.062501 4.127864 45 H 3.478104 4.497898 5.726446 6.171455 5.474893 46 H 3.352417 3.695379 4.751455 5.439446 5.211119 47 H 4.020571 4.761468 5.658464 5.962662 5.387883 48 H 2.682251 3.237471 3.955266 4.238259 3.821810 31 32 33 34 35 31 C 0.000000 32 H 6.520705 0.000000 33 H 3.116508 4.167825 0.000000 34 H 4.456448 5.212435 5.056176 0.000000 35 H 2.878588 7.160893 4.764780 3.480001 0.000000 36 H 7.906052 8.816366 8.566230 5.239490 5.202180 37 H 9.263676 8.664788 9.465885 5.703736 6.850340 38 H 11.147944 9.479482 11.117981 7.087603 8.966155 39 H 9.472745 7.703234 9.627382 5.031948 8.089046 40 H 7.148795 6.683940 7.657015 2.748604 5.636779 41 H 3.365818 5.417597 4.303143 3.168956 4.555452 42 H 3.387510 8.048798 4.902495 6.939025 6.115164 43 H 2.136518 8.027832 4.120371 6.576040 4.623644 44 H 2.875963 5.156860 2.700167 3.678495 2.530617 45 H 4.146838 4.609219 3.801168 2.593853 3.017147 46 H 4.246796 7.638624 6.324667 2.691703 3.065973 47 H 4.414130 8.731306 6.836071 3.898919 2.495627 48 H 3.040326 8.022474 5.752747 3.764050 2.478232 36 37 38 39 40 36 H 0.000000 37 H 2.280715 0.000000 38 H 4.698953 2.448292 0.000000 39 H 6.323678 4.955386 4.305001 0.000000 40 H 4.792265 4.301476 4.954387 2.464233 0.000000 41 H 8.234628 8.872227 10.147568 7.336628 5.431394 42 H 11.133859 12.339417 14.000078 11.573607 9.488870 43 H 9.782455 11.293386 13.249462 11.569437 9.253626 44 H 6.011462 7.224286 9.179236 8.349818 6.127214 45 H 4.851434 5.683602 7.490516 6.728640 4.626373 46 H 5.839273 6.886516 8.461083 6.418160 4.105606 47 H 5.395094 6.945935 8.845544 7.580459 5.218034 48 H 6.723461 8.125255 9.933141 8.117515 5.747204 41 42 43 44 45 41 H 0.000000 42 H 4.287161 0.000000 43 H 4.949993 2.519128 0.000000 44 H 4.514257 6.063527 4.608319 0.000000 45 H 4.566167 7.229857 6.132860 1.764988 0.000000 46 H 3.563847 6.385994 6.032664 4.794356 4.462628 47 H 4.952354 6.871245 5.951316 4.882452 4.840843 48 H 3.623705 5.130105 4.499942 4.411720 4.756434 46 47 48 46 H 0.000000 47 H 1.770463 0.000000 48 H 1.772743 1.766846 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): 0.2256594 0.0705448 0.0648321 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 3100.6834309929 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.00D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.26D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-111028.chk" B after Tr= -0.000641 0.000231 -0.000201 Rot= 1.000000 -0.000007 -0.000009 0.000013 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 4.00D-15 for 2627. Iteration 1 A*A^-1 deviation from orthogonality is 3.06D-15 for 1108 314. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2627. Iteration 1 A^-1*A deviation from orthogonality is 2.62D-15 for 2830 2713. Error on total polarization charges = 0.02260 SCF Done: E(RB3LYP) = -1795.82749070 A.U. after 9 cycles NFock= 9 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 -0.000002493 0.000005937 0.000004554 2 9 -0.000003421 0.000003291 0.000001408 3 9 -0.000019843 0.000005529 0.000012326 4 8 -0.000004365 0.000001963 0.000007519 5 7 0.000022944 -0.000012215 -0.000011511 6 7 -0.000017600 0.000025317 0.000028672 7 7 -0.000008633 0.000015251 -0.000007585 8 7 0.000004977 -0.000001388 0.000007525 9 7 0.000011027 -0.000015164 0.000011946 10 6 0.000004962 -0.000040631 -0.000013939 11 6 0.000018635 0.000025164 0.000002458 12 6 -0.000005554 -0.000006582 -0.000002508 13 6 0.000022437 0.000008133 -0.000005041 14 6 -0.000036128 -0.000014768 0.000001849 15 6 0.000011791 0.000004256 -0.000001741 16 6 0.000006208 0.000007966 -0.000007576 17 6 -0.000001449 -0.000003947 -0.000002102 18 6 0.000000819 0.000008465 -0.000008494 19 6 -0.000011816 0.000016136 -0.000022565 20 6 -0.000004030 -0.000001552 0.000005934 21 6 -0.000003644 0.000004398 0.000002951 22 6 0.000002952 -0.000005636 0.000010669 23 6 -0.000004217 -0.000004243 0.000002682 24 6 0.000010963 -0.000006855 -0.000005423 25 6 0.000005023 -0.000004256 -0.000003972 26 6 -0.000012843 0.000004207 0.000001712 27 6 -0.000012728 0.000009126 0.000000542 28 6 0.000039817 -0.000015571 -0.000016295 29 6 -0.000023280 0.000007348 0.000010562 30 6 0.000003633 0.000002383 -0.000010399 31 6 0.000011193 -0.000010193 0.000011308 32 1 0.000000616 -0.000001607 -0.000002890 33 1 -0.000002578 -0.000004155 0.000005950 34 1 0.000001392 -0.000003325 -0.000003461 35 1 0.000000976 -0.000005445 0.000002623 36 1 0.000002213 0.000000256 0.000001022 37 1 0.000001964 -0.000000517 -0.000001938 38 1 -0.000000398 0.000000008 -0.000002701 39 1 -0.000002719 -0.000001582 -0.000002347 40 1 -0.000002356 0.000000541 -0.000000679 41 1 0.000001610 -0.000003510 -0.000002809 42 1 -0.000001161 0.000001950 -0.000002201 43 1 0.000002016 0.000001738 0.000000477 44 1 0.000003250 -0.000001840 0.000004945 45 1 0.000002802 0.000000499 -0.000004014 46 1 -0.000005917 -0.000001421 -0.000001552 47 1 -0.000003046 0.000003445 0.000001283 48 1 -0.000004000 0.000003094 0.000002828 ------------------------------------------------------------------- Cartesian Forces: Max 0.000040631 RMS 0.000010327 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000022897 RMS 0.000004914 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= -1.29D-08 DEPred=-2.64D-08 R= 4.88D-01 Trust test= 4.88D-01 RLast= 2.87D-03 DXMaxT set to 4.24D-01 ITU= 0 0 0 0 0 1 1 1 1 1 0 1 0 1 0 -1 1 0 Eigenvalues --- 0.00130 0.00159 0.00232 0.00328 0.00366 Eigenvalues --- 0.00737 0.00842 0.01239 0.01518 0.01598 Eigenvalues --- 0.01761 0.01829 0.01888 0.02037 0.02055 Eigenvalues --- 0.02113 0.02122 0.02146 0.02158 0.02159 Eigenvalues --- 0.02161 0.02188 0.02194 0.02204 0.02228 Eigenvalues --- 0.02236 0.02259 0.02274 0.02285 0.02373 Eigenvalues --- 0.02405 0.02453 0.02507 0.02716 0.03755 Eigenvalues --- 0.04341 0.04476 0.04956 0.05045 0.05289 Eigenvalues --- 0.05414 0.05486 0.05634 0.05970 0.06175 Eigenvalues --- 0.06914 0.08110 0.08566 0.09725 0.12840 Eigenvalues --- 0.15617 0.15913 0.15938 0.15994 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16005 0.16007 Eigenvalues --- 0.16023 0.16090 0.16187 0.16838 0.17628 Eigenvalues --- 0.18189 0.19451 0.21321 0.22032 0.22151 Eigenvalues --- 0.22394 0.22953 0.23127 0.23367 0.23587 Eigenvalues --- 0.24080 0.24376 0.24714 0.24858 0.24963 Eigenvalues --- 0.25034 0.25115 0.25243 0.25569 0.25863 Eigenvalues --- 0.27154 0.27357 0.28224 0.28431 0.29282 Eigenvalues --- 0.30290 0.32149 0.34156 0.34595 0.34712 Eigenvalues --- 0.34798 0.34815 0.35051 0.35198 0.35527 Eigenvalues --- 0.35636 0.35648 0.35679 0.35701 0.35771 Eigenvalues --- 0.35796 0.36001 0.36138 0.36246 0.37023 Eigenvalues --- 0.37160 0.37958 0.41212 0.41461 0.42173 Eigenvalues --- 0.42400 0.42896 0.43950 0.45195 0.45920 Eigenvalues --- 0.46259 0.46421 0.46656 0.46695 0.47142 Eigenvalues --- 0.47995 0.48246 0.48641 0.49249 0.50669 Eigenvalues --- 0.51432 0.52514 0.53259 0.54196 0.59254 Eigenvalues --- 0.63562 0.65652 1.31676 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-3.94143256D-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: 1.55908 -0.77279 0.21345 0.00025 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00051578 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30484 0.00000 -0.00001 -0.00000 -0.00002 3.30483 R2 3.25824 -0.00000 0.00001 0.00000 0.00001 3.25825 R3 2.58357 0.00000 0.00000 0.00000 0.00001 2.58357 R4 2.57375 -0.00002 -0.00001 -0.00003 -0.00003 2.57372 R5 2.67939 -0.00000 -0.00000 -0.00000 -0.00001 2.67938 R6 1.84510 -0.00000 -0.00000 -0.00000 -0.00000 1.84510 R7 2.57123 -0.00001 0.00000 -0.00001 -0.00000 2.57122 R8 2.54814 0.00001 0.00000 0.00001 0.00001 2.54815 R9 2.75310 0.00001 0.00000 0.00001 0.00001 2.75311 R10 2.49766 -0.00001 0.00000 -0.00000 -0.00000 2.49766 R11 2.57371 0.00001 -0.00000 0.00001 0.00001 2.57371 R12 2.50309 -0.00001 0.00000 -0.00001 -0.00001 2.50309 R13 2.46268 0.00001 0.00001 0.00001 0.00002 2.46270 R14 2.61649 -0.00000 -0.00000 -0.00001 -0.00001 2.61647 R15 2.18624 0.00002 -0.00000 0.00001 0.00001 2.18624 R16 2.04014 -0.00000 0.00000 -0.00000 -0.00000 2.04014 R17 2.03826 -0.00000 -0.00000 -0.00000 -0.00000 2.03826 R18 2.95201 0.00000 -0.00000 0.00001 0.00001 2.95202 R19 2.05797 -0.00000 0.00000 -0.00001 -0.00001 2.05796 R20 2.05677 -0.00000 -0.00000 -0.00001 -0.00001 2.05677 R21 2.97684 0.00002 0.00001 0.00004 0.00004 2.97688 R22 2.89673 -0.00000 -0.00001 0.00000 -0.00000 2.89673 R23 2.91478 -0.00000 0.00000 -0.00001 -0.00001 2.91477 R24 2.85503 -0.00001 -0.00001 -0.00001 -0.00001 2.85502 R25 2.06104 -0.00001 0.00000 -0.00001 -0.00001 2.06103 R26 2.06162 -0.00000 -0.00000 -0.00000 -0.00000 2.06162 R27 2.06296 0.00000 0.00000 0.00000 0.00000 2.06296 R28 2.06179 -0.00000 -0.00000 -0.00000 -0.00000 2.06178 R29 2.59127 -0.00000 -0.00000 -0.00000 -0.00001 2.59127 R30 2.03714 -0.00000 0.00000 0.00000 0.00000 2.03714 R31 2.78412 0.00000 0.00000 0.00000 0.00001 2.78412 R32 2.69894 -0.00001 0.00000 -0.00001 -0.00001 2.69893 R33 2.65559 0.00000 -0.00000 0.00000 -0.00000 2.65559 R34 2.65369 0.00001 -0.00000 0.00001 0.00001 2.65369 R35 2.61846 0.00000 0.00000 0.00000 0.00001 2.61846 R36 2.04573 -0.00000 0.00000 -0.00000 0.00000 2.04573 R37 2.65359 0.00000 -0.00000 0.00000 0.00000 2.65360 R38 2.04588 -0.00000 0.00000 -0.00000 -0.00000 2.04588 R39 2.65055 0.00000 0.00000 0.00001 0.00001 2.65056 R40 2.62165 0.00000 0.00000 -0.00000 0.00000 2.62165 R41 2.04619 -0.00000 -0.00000 -0.00000 -0.00000 2.04619 R42 2.04370 -0.00000 -0.00000 0.00000 0.00000 2.04370 R43 2.64334 0.00000 -0.00000 -0.00000 -0.00000 2.64334 R44 2.63840 -0.00001 0.00000 -0.00001 -0.00001 2.63839 R45 2.61557 0.00000 0.00000 0.00000 0.00001 2.61558 R46 2.04135 0.00000 0.00000 0.00000 0.00000 2.04136 R47 2.61533 0.00001 0.00000 0.00001 0.00001 2.61534 R48 2.63108 -0.00001 0.00000 -0.00001 -0.00001 2.63107 R49 2.04493 0.00000 0.00000 0.00000 0.00000 2.04494 R50 2.61630 0.00001 -0.00000 0.00000 0.00000 2.61631 R51 2.04552 -0.00000 -0.00000 -0.00000 -0.00000 2.04552 A1 1.55967 -0.00000 -0.00000 0.00000 0.00000 1.55967 A2 1.87212 0.00001 -0.00000 0.00002 0.00002 1.87214 A3 1.90610 0.00000 -0.00000 0.00000 -0.00000 1.90609 A4 2.11787 -0.00001 -0.00002 -0.00003 -0.00005 2.11782 A5 2.25918 0.00001 0.00003 0.00002 0.00005 2.25924 A6 1.79556 -0.00001 0.00001 -0.00000 0.00000 1.79556 A7 1.79333 -0.00001 0.00001 -0.00001 -0.00000 1.79333 A8 1.96675 -0.00000 -0.00001 -0.00001 -0.00001 1.96674 A9 2.00184 0.00001 -0.00001 0.00001 -0.00000 2.00184 A10 2.12609 -0.00000 0.00000 -0.00000 -0.00000 2.12609 A11 2.15524 -0.00001 0.00001 -0.00000 0.00000 2.15524 A12 1.92794 0.00000 -0.00000 0.00000 0.00000 1.92795 A13 2.15062 -0.00001 -0.00000 -0.00003 -0.00003 2.15059 A14 2.20456 0.00001 -0.00000 0.00003 0.00002 2.20459 A15 1.98765 0.00001 -0.00003 0.00002 -0.00000 1.98765 A16 1.89006 -0.00000 0.00004 0.00001 0.00005 1.89012 A17 1.85622 -0.00000 -0.00002 -0.00003 -0.00005 1.85617 A18 1.92828 -0.00000 0.00002 0.00001 0.00003 1.92831 A19 1.90785 -0.00000 -0.00001 -0.00002 -0.00003 1.90782 A20 1.89030 0.00000 0.00000 -0.00001 -0.00000 1.89030 A21 1.91379 -0.00000 -0.00002 -0.00001 -0.00002 1.91377 A22 1.92416 -0.00000 0.00001 -0.00002 -0.00001 1.92415 A23 1.86751 0.00000 -0.00003 0.00003 0.00000 1.86751 A24 1.89975 0.00000 0.00002 0.00000 0.00002 1.89977 A25 1.92532 0.00000 0.00001 -0.00000 0.00001 1.92533 A26 1.93328 -0.00000 -0.00000 -0.00001 -0.00001 1.93328 A27 1.96065 -0.00000 0.00000 -0.00001 -0.00001 1.96064 A28 1.93494 -0.00001 -0.00001 -0.00004 -0.00004 1.93490 A29 1.87855 0.00001 0.00000 0.00002 0.00003 1.87858 A30 1.91314 0.00001 -0.00000 0.00003 0.00003 1.91317 A31 1.89217 -0.00000 0.00000 -0.00001 -0.00001 1.89216 A32 1.88194 -0.00000 0.00000 0.00001 0.00001 1.88194 A33 1.93614 0.00001 0.00001 0.00003 0.00003 1.93617 A34 1.91773 -0.00000 -0.00000 -0.00002 -0.00002 1.91771 A35 1.93336 -0.00000 0.00000 -0.00001 -0.00001 1.93334 A36 1.89227 -0.00000 -0.00000 -0.00000 -0.00000 1.89226 A37 1.89663 0.00000 -0.00000 0.00001 0.00001 1.89664 A38 1.88650 0.00000 -0.00000 -0.00000 -0.00001 1.88649 A39 1.97983 0.00000 0.00000 0.00000 0.00001 1.97983 A40 2.13708 -0.00000 0.00001 0.00002 0.00003 2.13711 A41 2.16600 0.00000 -0.00001 -0.00002 -0.00003 2.16597 A42 1.93149 0.00000 -0.00000 -0.00001 -0.00001 1.93148 A43 2.09920 0.00000 0.00001 0.00001 0.00002 2.09922 A44 2.25238 -0.00000 -0.00001 -0.00000 -0.00001 2.25237 A45 1.98699 0.00000 0.00000 0.00001 0.00002 1.98701 A46 2.09014 0.00000 0.00002 -0.00000 0.00001 2.09016 A47 2.20596 -0.00001 -0.00002 -0.00001 -0.00003 2.20593 A48 2.11560 0.00000 -0.00001 0.00000 -0.00001 2.11559 A49 2.09838 -0.00000 0.00001 -0.00002 -0.00001 2.09837 A50 2.06920 0.00000 0.00001 0.00001 0.00002 2.06922 A51 2.11160 -0.00000 -0.00000 -0.00001 -0.00001 2.11159 A52 2.10069 -0.00000 -0.00001 -0.00001 -0.00002 2.10067 A53 2.07084 0.00000 0.00001 0.00001 0.00003 2.07087 A54 2.09222 -0.00000 -0.00000 -0.00001 -0.00001 2.09221 A55 2.09680 -0.00000 0.00000 -0.00000 -0.00000 2.09680 A56 2.09415 0.00000 -0.00000 0.00001 0.00001 2.09416 A57 2.09602 -0.00000 -0.00000 -0.00001 -0.00001 2.09602 A58 2.09734 -0.00001 -0.00000 -0.00001 -0.00001 2.09733 A59 2.08982 0.00001 0.00000 0.00002 0.00002 2.08984 A60 2.09226 -0.00000 -0.00000 -0.00001 -0.00001 2.09224 A61 2.09397 0.00000 -0.00000 0.00001 0.00001 2.09398 A62 2.09696 0.00000 0.00000 0.00000 0.00000 2.09696 A63 2.11126 0.00000 -0.00000 -0.00000 -0.00001 2.11125 A64 2.08564 -0.00000 -0.00000 -0.00001 -0.00001 2.08563 A65 2.08627 0.00000 0.00001 0.00001 0.00002 2.08629 A66 2.10085 -0.00000 -0.00001 0.00001 -0.00000 2.10085 A67 2.14909 0.00000 0.00001 -0.00000 0.00000 2.14909 A68 2.03321 -0.00000 0.00000 -0.00001 -0.00000 2.03321 A69 2.09274 0.00001 0.00000 0.00001 0.00002 2.09276 A70 2.09095 0.00000 -0.00000 0.00000 -0.00000 2.09095 A71 2.09948 -0.00001 -0.00000 -0.00001 -0.00002 2.09947 A72 2.06403 0.00000 0.00000 0.00001 0.00001 2.06404 A73 2.07132 0.00001 0.00000 0.00001 0.00002 2.07133 A74 2.14784 -0.00001 -0.00001 -0.00002 -0.00003 2.14781 A75 2.05480 0.00000 0.00000 0.00001 0.00001 2.05481 A76 2.10841 -0.00000 -0.00000 -0.00001 -0.00001 2.10840 A77 2.11998 -0.00000 -0.00000 -0.00000 -0.00000 2.11997 A78 2.08074 0.00000 0.00000 -0.00000 -0.00000 2.08074 A79 2.11666 -0.00000 -0.00000 -0.00001 -0.00001 2.11666 A80 2.08578 0.00000 -0.00000 0.00001 0.00001 2.08579 A81 2.08217 0.00000 0.00001 0.00000 0.00001 2.08218 A82 2.04398 -0.00000 -0.00000 -0.00000 -0.00001 2.04398 A83 2.15703 0.00000 -0.00001 0.00000 -0.00000 2.15703 A84 3.14149 -0.00001 0.00001 -0.00003 -0.00002 3.14147 A85 3.14184 0.00001 -0.00002 0.00010 0.00008 3.14192 D1 -0.00100 -0.00000 0.00004 -0.00006 -0.00002 -0.00101 D2 3.11613 -0.00000 0.00002 0.00001 0.00002 3.11615 D3 0.00581 0.00000 -0.00004 0.00007 0.00003 0.00584 D4 -3.12136 0.00000 0.00002 0.00005 0.00007 -3.12128 D5 1.32668 0.00000 0.00008 0.00010 0.00018 1.32687 D6 -0.76464 0.00000 0.00007 0.00011 0.00018 -0.76446 D7 -2.86829 0.00000 0.00008 0.00011 0.00019 -2.86810 D8 -0.00387 -0.00002 0.00034 -0.00064 -0.00030 -0.00417 D9 -3.13708 -0.00001 0.00020 -0.00040 -0.00019 -3.13727 D10 0.00390 0.00001 -0.00025 0.00043 0.00018 0.00408 D11 -3.12655 0.00001 -0.00012 0.00025 0.00012 -3.12643 D12 3.13623 0.00001 -0.00010 0.00016 0.00006 3.13628 D13 0.00577 0.00000 0.00002 -0.00002 -0.00000 0.00577 D14 -1.61024 -0.00000 -0.00017 -0.00026 -0.00044 -1.61068 D15 2.52046 -0.00001 -0.00021 -0.00030 -0.00051 2.51995 D16 0.49210 -0.00000 -0.00022 -0.00029 -0.00051 0.49159 D17 1.54160 0.00000 -0.00034 0.00004 -0.00030 1.54129 D18 -0.61089 0.00000 -0.00037 -0.00000 -0.00038 -0.61127 D19 -2.63925 0.00000 -0.00038 0.00001 -0.00037 -2.63962 D20 0.00271 0.00002 -0.00033 0.00067 0.00034 0.00305 D21 3.13730 0.00000 -0.00005 0.00011 0.00005 3.13736 D22 -0.00047 -0.00001 0.00019 -0.00043 -0.00024 -0.00071 D23 -3.13494 0.00000 -0.00010 0.00015 0.00005 -3.13488 D24 -0.00209 0.00000 0.00004 -0.00002 0.00003 -0.00206 D25 3.12794 0.00000 -0.00008 0.00017 0.00008 3.12803 D26 -0.00413 0.00000 -0.00003 0.00003 -0.00000 -0.00413 D27 -3.12078 0.00000 -0.00001 -0.00003 -0.00004 -3.12082 D28 0.00885 0.00000 -0.00000 0.00003 0.00002 0.00888 D29 3.13707 -0.00000 0.00001 -0.00003 -0.00002 3.13705 D30 0.96118 -0.00000 -0.00012 -0.00013 -0.00025 0.96093 D31 3.06737 -0.00000 -0.00011 -0.00015 -0.00026 3.06711 D32 -1.09126 -0.00000 -0.00009 -0.00016 -0.00025 -1.09150 D33 3.09274 0.00000 -0.00008 -0.00008 -0.00016 3.09258 D34 -1.08426 0.00000 -0.00006 -0.00011 -0.00017 -1.08443 D35 1.04031 0.00000 -0.00004 -0.00012 -0.00016 1.04015 D36 -1.11194 0.00000 -0.00007 -0.00010 -0.00016 -1.11210 D37 0.99425 -0.00000 -0.00005 -0.00012 -0.00017 0.99408 D38 3.11881 -0.00000 -0.00003 -0.00013 -0.00016 3.11865 D39 -1.09393 -0.00000 0.00003 -0.00001 0.00002 -1.09391 D40 1.05326 0.00000 0.00002 -0.00000 0.00002 1.05328 D41 3.10761 -0.00000 0.00002 -0.00000 0.00002 3.10763 D42 3.08946 -0.00000 0.00003 0.00001 0.00004 3.08950 D43 -1.04654 0.00000 0.00002 0.00002 0.00004 -1.04650 D44 1.00781 0.00000 0.00002 0.00002 0.00004 1.00785 D45 0.96975 -0.00000 -0.00000 0.00002 0.00001 0.96977 D46 3.11694 0.00000 -0.00001 0.00002 0.00001 3.11695 D47 -1.11190 -0.00000 -0.00001 0.00002 0.00001 -1.11188 D48 -0.01647 -0.00000 -0.00000 0.00007 0.00007 -0.01640 D49 3.13467 -0.00000 -0.00000 0.00008 0.00008 3.13475 D50 2.06432 -0.00000 -0.00003 0.00008 0.00005 2.06436 D51 -1.06773 -0.00000 -0.00003 0.00009 0.00006 -1.06767 D52 -2.11429 0.00000 -0.00000 0.00008 0.00008 -2.11421 D53 1.03685 0.00000 0.00000 0.00009 0.00009 1.03694 D54 1.03437 -0.00000 -0.00001 0.00004 0.00004 1.03440 D55 3.12647 -0.00000 -0.00001 0.00005 0.00004 3.12651 D56 -1.07353 -0.00001 -0.00001 0.00002 0.00001 -1.07352 D57 -1.12502 0.00000 0.00000 0.00007 0.00008 -1.12495 D58 0.96708 0.00001 0.00000 0.00008 0.00008 0.96716 D59 3.05027 0.00000 -0.00000 0.00005 0.00005 3.05032 D60 3.10804 0.00000 -0.00000 0.00006 0.00006 3.10810 D61 -1.08304 0.00000 -0.00000 0.00006 0.00006 -1.08298 D62 1.00015 -0.00000 -0.00001 0.00004 0.00003 1.00018 D63 2.32305 -0.00000 -0.00006 -0.00013 -0.00019 2.32286 D64 -0.84566 0.00000 -0.00008 -0.00006 -0.00014 -0.84580 D65 -1.78574 -0.00000 -0.00006 -0.00015 -0.00021 -1.78596 D66 1.32873 -0.00000 -0.00009 -0.00008 -0.00017 1.32857 D67 0.27077 -0.00000 -0.00006 -0.00014 -0.00020 0.27057 D68 -2.89794 0.00000 -0.00008 -0.00007 -0.00016 -2.89810 D69 -0.00941 -0.00000 0.00003 -0.00007 -0.00004 -0.00944 D70 -3.13658 -0.00000 0.00002 -0.00001 0.00001 -3.13657 D71 3.11615 -0.00000 -0.00003 -0.00005 -0.00009 3.11606 D72 -0.01102 0.00000 -0.00005 0.00001 -0.00004 -0.01106 D73 2.94532 -0.00000 -0.00034 -0.00031 -0.00064 2.94468 D74 -0.19954 -0.00000 -0.00034 -0.00031 -0.00065 -0.20019 D75 -0.21147 -0.00000 -0.00032 -0.00037 -0.00069 -0.21216 D76 2.92686 -0.00000 -0.00032 -0.00038 -0.00070 2.92616 D77 3.13215 -0.00000 -0.00001 -0.00003 -0.00005 3.13210 D78 -0.02069 -0.00000 -0.00004 -0.00004 -0.00008 -0.02076 D79 -0.00623 -0.00000 -0.00001 -0.00003 -0.00004 -0.00627 D80 3.12412 0.00000 -0.00004 -0.00003 -0.00007 3.12405 D81 -3.13368 0.00000 0.00001 0.00003 0.00004 -3.13363 D82 0.00059 0.00000 0.00000 0.00003 0.00003 0.00063 D83 0.00474 0.00000 0.00001 0.00003 0.00004 0.00477 D84 3.13901 0.00000 0.00000 0.00003 0.00003 3.13903 D85 0.00382 0.00000 0.00000 0.00001 0.00002 0.00384 D86 3.13912 0.00000 -0.00001 0.00000 -0.00000 3.13912 D87 -3.12672 -0.00000 0.00003 0.00002 0.00005 -3.12667 D88 0.00858 -0.00000 0.00002 0.00001 0.00003 0.00861 D89 3.14015 -0.00000 0.00001 -0.00001 0.00000 3.14015 D90 0.00019 -0.00000 0.00001 0.00000 0.00001 0.00020 D91 0.00484 -0.00000 0.00001 0.00001 0.00002 0.00486 D92 -3.13512 0.00000 0.00002 0.00001 0.00003 -3.13509 D93 3.14157 0.00000 -0.00001 0.00000 -0.00000 3.14156 D94 0.00228 0.00000 -0.00000 0.00001 0.00000 0.00229 D95 -0.00166 0.00000 -0.00001 -0.00000 -0.00001 -0.00167 D96 -3.14095 0.00000 -0.00000 0.00000 -0.00000 -3.14095 D97 -0.00085 -0.00000 -0.00000 -0.00001 -0.00001 -0.00086 D98 -3.13512 -0.00000 0.00001 -0.00001 -0.00000 -3.13512 D99 3.13843 -0.00000 -0.00000 -0.00001 -0.00002 3.13841 D100 0.00416 -0.00000 0.00000 -0.00001 -0.00001 0.00415 D101 -3.13331 0.00000 -0.00001 0.00002 0.00001 -3.13330 D102 0.01102 0.00000 -0.00001 0.00003 0.00002 0.01104 D103 -0.00064 0.00000 -0.00001 0.00001 -0.00000 -0.00065 D104 -3.13950 0.00000 -0.00001 0.00002 0.00001 -3.13949 D105 -0.00627 -0.00000 -0.00002 0.00001 -0.00001 -0.00628 D106 3.13473 -0.00000 0.00001 -0.00002 -0.00001 3.13472 D107 -3.13866 -0.00000 -0.00001 0.00002 0.00001 -3.13866 D108 0.00234 -0.00000 0.00001 -0.00001 -0.00000 0.00234 D109 3.14054 -0.00000 0.00001 -0.00000 0.00000 3.14055 D110 -0.00123 -0.00000 -0.00000 0.00000 -0.00000 -0.00123 D111 -0.00380 -0.00000 0.00001 -0.00001 -0.00001 -0.00380 D112 3.13762 -0.00000 -0.00000 -0.00001 -0.00001 3.13760 D113 -3.14032 0.00000 0.00000 -0.00000 0.00000 -3.14031 D114 0.00123 -0.00000 -0.00001 -0.00000 -0.00001 0.00122 D115 0.00146 0.00000 0.00001 -0.00001 0.00001 0.00146 D116 -3.14018 -0.00000 -0.00000 -0.00001 -0.00001 -3.14019 D117 0.00019 -0.00000 -0.00001 0.00000 -0.00001 0.00018 D118 -3.14090 -0.00000 -0.00001 -0.00001 -0.00002 -3.14091 D119 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D120 0.00074 -0.00000 0.00001 -0.00001 -0.00000 0.00074 D121 3.13887 0.00000 0.00002 -0.00002 0.00000 3.13887 D122 -0.00214 0.00000 -0.00000 0.00001 0.00001 -0.00214 D123 -0.00321 0.00000 0.00002 -0.00001 0.00001 -0.00321 D124 3.13896 0.00000 -0.00001 0.00002 0.00001 3.13897 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.002899 0.001800 NO RMS Displacement 0.000516 0.001200 YES Predicted change in Energy=-1.915188D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.934519 8.080746 6.767543 2 9 0 -1.989548 10.803297 2.725266 3 9 0 2.430626 9.268429 -0.051316 4 8 0 1.111604 8.452832 4.497532 5 7 0 1.109162 11.303341 5.050015 6 7 0 2.130357 11.116274 5.929496 7 7 0 2.616337 12.806315 4.510478 8 7 0 -0.482298 7.376169 6.522867 9 7 0 3.724077 4.025326 11.954333 10 6 0 3.006091 12.036310 5.564085 11 6 0 1.420863 12.317058 4.217267 12 6 0 -0.094052 10.483430 5.100342 13 6 0 -0.037859 9.220763 4.182305 14 6 0 -1.342536 8.367729 4.409709 15 6 0 -1.405178 7.134593 3.485293 16 6 0 -1.453166 7.927521 5.850727 17 6 0 -2.151928 7.347975 8.117889 18 6 0 -0.849753 7.042714 7.815477 19 6 0 2.953546 4.535799 11.258531 20 6 0 0.129114 6.403641 8.712140 21 6 0 -0.125038 6.264809 10.087253 22 6 0 0.794127 5.652952 10.924355 23 6 0 2.002046 5.165670 10.399634 24 6 0 2.270758 5.301873 9.029753 25 6 0 1.342208 5.914686 8.200955 26 6 0 0.090281 9.636730 2.712516 27 6 0 1.212701 9.261808 1.966704 28 6 0 1.323183 9.650993 0.643044 29 6 0 0.362334 10.408329 -0.003954 30 6 0 -0.760923 10.789871 0.724900 31 6 0 -0.870761 10.402305 2.049492 32 1 0 3.948874 12.159649 6.075434 33 1 0 0.761897 12.665184 3.437555 34 1 0 0.924680 7.980193 5.331197 35 1 0 -2.198054 9.007292 4.189329 36 1 0 -2.694512 7.177101 9.033587 37 1 0 -1.043597 6.645753 10.515098 38 1 0 0.585225 5.555354 11.982148 39 1 0 3.200703 4.926988 8.620958 40 1 0 1.552442 6.011391 7.144523 41 1 0 1.988613 8.667185 2.426376 42 1 0 0.485571 10.691243 -1.041155 43 1 0 -1.547842 11.382010 0.275662 44 1 0 -0.945383 11.109081 4.836191 45 1 0 -0.208341 10.170314 6.136439 46 1 0 -0.546866 6.481206 3.648328 47 1 0 -2.314897 6.565687 3.686541 48 1 0 -1.419726 7.437090 2.437118 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.964399 0.000000 3 F 8.757409 5.440879 0.000000 4 O 4.654300 4.275834 4.805937 0.000000 5 N 5.448521 3.905958 5.648957 2.903558 0.000000 6 N 5.964035 5.228639 6.266962 3.190972 1.360632 7 N 7.631340 5.330407 5.775906 4.606214 2.195816 8 N 2.563140 5.332803 7.435433 2.793154 4.486059 9 N 9.364087 12.796956 13.164298 9.057136 10.367107 10 C 7.237793 5.876703 6.286896 4.191412 2.097582 11 C 6.589355 4.018512 5.341775 3.886699 1.348424 12 C 4.076850 3.055521 5.864282 2.437276 1.456884 13 C 4.046447 2.904559 4.900943 1.417869 2.530951 14 C 2.859397 3.031166 5.911747 2.457184 3.877968 15 C 3.742627 3.791902 5.636866 3.016053 5.113583 16 C 1.748839 4.280923 7.191383 2.947055 4.313099 17 C 1.724192 6.406716 9.561582 4.997833 5.974235 18 C 2.553806 6.430502 8.809149 4.104157 5.444086 19 C 8.210051 11.684705 12.271262 8.027889 9.367340 20 C 3.997498 7.725824 9.502743 4.788255 6.195056 21 C 4.712885 8.847210 10.878591 6.128761 7.230756 22 C 6.089012 10.074718 11.671124 7.017419 8.156838 23 C 6.786710 10.325289 11.235598 6.814186 8.190646 24 C 6.319386 9.389485 9.910849 5.640320 7.294192 25 C 5.003686 8.061158 8.973974 4.495631 6.246626 26 C 5.292801 2.384686 3.640278 2.372972 3.046246 27 C 6.453092 3.634006 2.357072 2.658901 3.699376 28 C 7.622545 4.078926 1.361955 4.041959 4.711417 29 C 7.882896 3.624360 2.362086 4.964751 5.186656 30 C 6.969750 2.347587 3.619846 4.816728 4.739989 31 C 5.648782 1.367168 4.074092 3.704473 3.706090 32 H 8.031037 6.951847 6.942716 4.927512 3.138266 33 H 6.765307 3.397709 5.147312 4.357724 2.138980 34 H 4.119055 4.822189 5.735753 0.976384 3.340121 35 H 2.836910 2.326497 6.282988 3.369904 4.117074 36 H 2.451353 7.310348 10.638428 6.057211 6.882052 37 H 4.436098 8.880399 11.427938 6.642404 7.496308 38 H 6.779256 10.948070 12.727791 8.043129 9.020440 39 H 7.142989 9.809632 9.728795 5.813652 7.601583 40 H 4.955519 7.418753 7.947301 3.627883 5.708608 41 H 6.589907 4.525271 2.587629 2.259376 3.821811 42 H 8.915575 4.508292 2.605268 6.006618 6.153526 43 H 7.413888 2.555498 4.516896 5.785925 5.464458 44 H 4.105800 2.374825 6.218775 3.376617 2.074756 45 H 3.492368 3.899932 6.787183 2.716250 2.049361 46 H 4.241334 4.649069 5.506490 2.712744 5.287735 47 H 3.488827 4.357435 6.617883 3.994988 6.002384 48 H 4.632652 3.426232 4.936732 3.418284 5.307580 6 7 8 9 10 6 N 0.000000 7 N 2.259653 0.000000 8 N 4.600700 6.567933 0.000000 9 N 9.440347 11.564767 7.643465 0.000000 10 C 1.321705 1.361949 5.899580 10.272616 0.000000 11 C 2.208392 1.324577 5.774963 11.572373 2.098973 12 C 2.456823 3.618003 3.439388 10.161811 3.498197 13 C 3.368501 4.473102 3.013019 10.077160 4.370613 14 C 4.682439 5.948435 2.487697 10.072158 5.805311 15 C 5.859003 7.027946 3.183854 10.377930 6.914298 16 C 4.797497 6.493054 1.303206 8.904211 6.070361 17 C 6.109591 8.095879 2.309233 7.764389 7.423447 18 C 5.388123 7.493724 1.384577 6.866927 6.698679 19 C 8.507579 10.679484 6.503786 1.156910 9.417385 20 C 5.827262 8.051986 2.472357 5.393696 7.064999 21 C 6.775726 9.022576 3.750680 4.828764 7.973283 22 C 7.522101 9.779001 4.896103 3.506370 8.623951 23 C 7.443674 9.666384 5.107601 2.585123 8.461462 24 C 6.590794 8.766979 4.262217 3.506405 7.609482 25 C 5.730376 7.920705 2.877625 4.830200 6.869925 26 C 4.086553 4.433948 4.467299 11.406293 4.731953 27 C 4.470443 4.583068 5.214142 11.553376 4.884185 28 C 5.544831 5.156098 6.557965 12.859147 5.721762 29 C 6.231607 5.586677 7.246157 13.965840 6.375174 30 C 5.962706 5.459170 6.734050 13.855485 6.257933 31 C 4.956904 4.898528 5.414748 12.644536 5.482000 32 H 2.101651 2.154744 6.535837 10.038884 1.079597 33 H 3.237527 2.147098 6.248268 12.488281 3.155000 34 H 3.412714 5.179453 1.940234 8.206311 4.564931 35 H 5.119680 6.141178 3.324122 10.962979 6.176410 36 H 6.959297 8.963910 3.352198 7.724166 8.255073 37 H 7.147537 9.348963 4.097130 5.627500 8.364843 38 H 8.363364 10.607908 5.853095 3.492012 9.436891 39 H 6.833510 8.906252 4.895402 3.492607 7.741111 40 H 5.279215 7.364853 2.527695 5.638681 6.396134 41 H 4.276679 4.676529 4.955136 10.739677 4.715028 42 H 7.174674 6.311443 8.315102 14.960116 7.196626 43 H 6.750230 6.107593 7.497314 14.775158 7.009553 44 H 3.264283 3.958856 4.122373 11.074809 4.123558 45 H 2.531239 4.191784 2.834013 9.331275 3.760599 46 H 5.818514 7.124336 3.011329 9.657226 6.866791 47 H 6.745293 7.996336 3.472758 10.548888 7.859123 48 H 6.191622 7.029737 4.192354 11.343554 7.107644 11 12 13 14 15 11 C 0.000000 12 C 2.537120 0.000000 13 C 3.422884 1.562139 0.000000 14 C 4.823962 2.551838 1.575297 0.000000 15 C 5.948129 3.942353 2.589883 1.542431 0.000000 16 C 5.495113 2.990475 2.541495 1.510812 2.495259 17 C 7.257512 4.813681 4.844114 3.930091 4.697246 18 C 6.776541 4.447648 4.313120 3.687512 4.366627 19 C 10.605494 9.087654 8.998354 8.946863 9.283072 20 C 7.539297 5.453399 5.336990 4.953211 5.496205 21 C 8.571830 6.531999 6.604065 6.175684 6.780941 22 C 9.475660 7.618497 7.673116 7.374004 7.897584 23 C 9.471103 7.794530 7.698063 7.570905 7.955749 24 C 8.549571 6.919619 6.647192 6.618169 6.900174 25 C 7.540976 5.705266 5.383704 5.253456 5.592295 26 C 3.349459 2.540195 1.532883 2.558084 3.015672 27 C 3.800383 3.608275 2.544498 3.646489 3.699250 28 C 4.460102 4.750685 3.816268 4.789634 4.674891 29 C 4.752098 5.125209 4.369809 5.152772 5.100617 30 C 4.391938 4.436566 3.865045 4.447794 4.625570 31 C 3.690131 3.149214 2.576560 3.151619 3.609026 32 H 3.141402 4.483945 5.302361 6.719547 7.786264 33 H 1.078601 2.873597 3.613627 4.882811 5.940196 34 H 4.505045 2.712435 1.945622 2.477819 3.090411 35 H 4.904272 2.726858 2.170728 1.090652 2.152051 36 H 8.157966 5.758873 5.896549 4.962426 5.696293 37 H 8.826094 6.704400 6.909881 6.350617 7.056052 38 H 10.330165 8.491561 8.640660 8.304670 8.868610 39 H 8.784842 7.356915 6.973265 7.086206 7.243115 40 H 6.953242 5.185437 4.647996 4.627357 4.837258 41 H 4.105022 3.845301 2.737942 3.888424 3.871430 42 H 5.582924 6.172288 5.451681 6.201017 6.059161 43 H 5.022327 5.118446 4.713056 5.120390 5.325659 44 H 2.727892 1.089027 2.194747 2.802611 4.222901 45 H 3.308479 1.088393 2.179301 2.741771 4.204355 46 H 6.184886 4.281493 2.837145 2.184436 1.090960 47 H 6.878651 4.720138 3.532720 2.171593 1.091670 48 H 5.920469 4.257976 2.852493 2.182467 1.091048 16 17 18 19 20 16 C 0.000000 17 C 2.442164 0.000000 18 C 2.237684 1.371240 0.000000 19 C 7.756754 6.621014 5.710020 0.000000 20 C 3.607423 2.539302 1.473295 4.236786 0.000000 21 C 4.740958 3.026537 2.508250 3.720087 1.405277 22 C 5.997140 4.407787 3.781389 2.454139 2.428924 23 C 6.344988 5.217693 4.281813 1.428213 2.808574 24 C 5.555883 4.957639 3.773934 2.453675 2.429282 25 C 4.170034 3.777592 2.495141 3.721090 1.404273 26 C 3.892556 6.283627 5.801103 10.356262 6.815414 27 C 4.896203 7.267776 6.586823 10.568999 7.405686 28 C 6.148043 8.558832 7.935273 11.895875 8.779601 29 C 6.612695 9.036129 8.598838 12.963200 9.594906 30 C 5.911544 8.272717 8.020309 12.801097 9.155719 31 C 4.573089 6.913449 6.673371 11.569254 7.834536 32 H 6.866108 8.033904 7.227558 9.272446 7.394215 33 H 5.759805 7.659544 7.305873 11.491645 8.211491 34 H 2.434509 4.198913 3.193607 7.149367 3.814344 35 H 2.116839 4.264862 4.338944 9.823790 5.714064 36 H 3.497809 1.078006 2.214721 6.620228 2.945239 37 H 4.854589 2.732787 2.735527 4.580584 2.164377 38 H 6.883062 5.063398 4.651081 2.678070 3.408897 39 H 6.191597 5.896178 4.640182 2.677855 3.409322 40 H 3.791984 4.056632 2.698953 4.589719 2.153404 41 H 4.911123 7.160847 6.303780 9.798286 6.934854 42 H 7.674301 10.100591 9.671338 13.973642 10.660082 43 H 6.559254 8.839620 8.727292 13.702427 9.938335 44 H 3.377788 5.135291 5.041887 9.982792 6.190209 45 H 2.580957 3.958444 3.607279 8.245067 4.575581 46 H 2.786354 4.827472 4.215703 8.599574 5.109320 47 H 2.698310 4.502820 4.407076 9.445209 5.590715 48 H 3.448821 5.728457 5.422835 10.264518 6.545443 21 22 23 24 25 21 C 0.000000 22 C 1.385630 0.000000 23 C 2.414576 1.404224 0.000000 24 C 2.790231 2.427593 1.402616 0.000000 25 C 2.415268 2.790305 2.414664 1.387318 0.000000 26 C 8.111903 9.154244 9.095989 7.965736 6.748621 27 C 8.758702 9.666362 9.408279 8.166225 7.077137 28 C 10.136896 11.043983 10.759648 9.494716 8.431035 29 C 10.919650 11.925938 11.764726 10.551106 9.406036 30 C 10.417975 11.525407 11.526757 10.405758 9.169623 31 C 9.070865 10.202519 10.266462 9.198239 7.929467 32 H 8.212222 8.706409 8.450123 7.653311 7.093103 33 H 9.271998 10.257905 10.307824 9.368441 8.282268 34 H 5.163770 6.059415 5.896721 4.760740 3.560359 35 H 6.826721 8.097241 8.424179 7.558447 6.179871 36 H 2.923130 4.250722 5.288630 5.307579 4.310693 37 H 1.082553 2.128468 3.388204 3.872623 3.403202 38 H 2.144394 1.082632 2.159534 3.409092 3.872927 39 H 3.873027 3.409438 2.158109 1.082797 2.146149 40 H 3.396737 3.871776 3.393101 2.138571 1.081480 41 H 8.302287 9.095496 8.708251 7.416840 6.429607 42 H 11.991982 12.986647 12.795441 11.560942 10.438674 43 H 11.156946 12.316719 12.399169 11.321832 10.052576 44 H 7.191216 8.358288 8.658139 7.851954 6.598215 45 H 5.555974 6.658501 6.935929 6.182145 4.977630 46 H 6.456355 7.444785 7.335374 6.187856 4.961446 47 H 6.771642 7.930010 8.103189 7.153697 5.846208 48 H 7.846975 8.950836 8.959327 7.851220 6.570221 26 27 28 29 30 26 C 0.000000 27 C 1.398795 0.000000 28 C 2.408934 1.384105 0.000000 29 C 2.837003 2.433337 1.383979 0.000000 30 C 2.450490 2.787875 2.376393 1.392303 0.000000 31 C 1.396176 2.376636 2.712187 2.395245 1.384491 32 H 5.706407 5.724141 6.534407 7.272507 7.258561 33 H 3.185636 3.734915 4.148455 4.134855 3.632392 34 H 3.209022 3.611828 4.992910 5.888626 5.652745 35 H 2.795290 4.078981 5.038809 5.109022 4.152734 36 H 7.332175 8.339853 9.626174 10.072849 9.264187 37 H 8.432788 9.220068 10.587283 11.259844 10.634924 38 H 10.140448 10.697693 12.078663 12.933201 12.487511 39 H 8.171051 8.186691 9.459831 10.606156 10.602623 40 H 5.909627 6.122944 7.454427 8.476447 8.330492 41 H 2.150712 1.080239 2.142649 3.403362 3.867916 42 H 3.918966 3.408697 2.149475 1.082134 2.163891 43 H 3.415802 3.869816 3.372563 2.162177 1.082444 44 H 2.783956 4.037784 4.985469 5.062429 4.127789 45 H 3.478094 4.497936 5.726486 6.171446 5.474847 46 H 3.352467 3.695359 4.751459 5.439495 5.211224 47 H 4.020561 4.761392 5.658411 5.962652 5.387939 48 H 2.682235 3.237369 3.955202 4.238258 3.821892 31 32 33 34 35 31 C 0.000000 32 H 6.521147 0.000000 33 H 3.116554 4.167829 0.000000 34 H 4.456436 5.212244 5.055840 0.000000 35 H 2.878658 7.160969 4.765149 3.479980 0.000000 36 H 7.906048 8.815386 8.566294 5.239389 5.202202 37 H 9.263263 8.662472 9.464934 5.703304 6.850182 38 H 11.147668 9.477347 11.117147 7.087329 8.966078 39 H 9.473124 7.703949 9.627830 5.032382 8.089178 40 H 7.149223 6.684827 7.657646 2.749258 5.636916 41 H 3.365815 5.418077 4.302478 3.168895 4.555421 42 H 3.387509 8.049629 4.902207 6.938982 6.115186 43 H 2.136523 8.028447 4.120557 6.576029 4.623726 44 H 2.875899 5.156857 2.700453 3.678601 2.530836 45 H 4.146777 4.609079 3.801277 2.593989 3.017087 46 H 4.246905 7.638536 6.324466 2.691553 3.065977 47 H 4.414193 8.731212 6.836119 3.898792 2.495573 48 H 3.040414 8.022579 5.752679 3.763893 2.478219 36 37 38 39 40 36 H 0.000000 37 H 2.280949 0.000000 38 H 4.699016 2.448319 0.000000 39 H 6.323514 4.955401 4.305016 0.000000 40 H 4.792084 4.301467 4.954401 2.464255 0.000000 41 H 8.234516 8.871748 10.147205 7.336967 5.431795 42 H 11.133847 12.339017 13.999775 11.573893 9.489181 43 H 9.782503 11.293026 13.249215 11.569786 9.254003 44 H 6.011493 7.223636 9.178853 8.350614 6.128130 45 H 4.851169 5.682679 7.489988 6.729553 4.627444 46 H 5.839320 6.886679 8.461169 6.417703 4.105021 47 H 5.395261 6.946353 8.845823 7.579950 5.217394 48 H 6.723546 8.125358 9.933194 8.117195 5.746831 41 42 43 44 45 41 H 0.000000 42 H 4.287157 0.000000 43 H 4.949986 2.519114 0.000000 44 H 4.514245 6.063449 4.608240 0.000000 45 H 4.566243 7.229850 6.132795 1.764981 0.000000 46 H 3.563752 6.386047 6.032803 4.794483 4.462602 47 H 4.952223 6.871240 5.951423 4.882591 4.840756 48 H 3.623538 5.130113 4.500078 4.411810 4.756358 46 47 48 46 H 0.000000 47 H 1.770460 0.000000 48 H 1.772746 1.766842 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): 0.2256566 0.0705453 0.0648344 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 3100.6860953580 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.00D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.26D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-111028.chk" B after Tr= 0.000316 0.000156 -0.000204 Rot= 1.000000 -0.000007 0.000004 -0.000008 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41314563. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1718. Iteration 1 A*A^-1 deviation from orthogonality is 2.69D-15 for 2960 2818. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3657. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3139 1490. Error on total polarization charges = 0.02260 SCF Done: E(RB3LYP) = -1795.82749072 A.U. after 8 cycles NFock= 8 Conv=0.86D-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 -0.000003801 0.000003239 0.000005013 2 9 -0.000001542 0.000000991 0.000001634 3 9 -0.000013007 0.000003617 0.000007263 4 8 -0.000001928 0.000000561 0.000002915 5 7 0.000008881 0.000006707 0.000004594 6 7 0.000005419 -0.000006294 -0.000002498 7 7 0.000000680 0.000002005 -0.000017944 8 7 -0.000001700 0.000000054 0.000004368 9 7 0.000007454 -0.000009034 0.000006743 10 6 -0.000013749 -0.000010055 0.000014070 11 6 0.000015650 0.000011099 -0.000001616 12 6 -0.000006678 -0.000005578 0.000000915 13 6 0.000019605 0.000007802 -0.000006490 14 6 -0.000025388 -0.000009642 0.000002299 15 6 0.000006487 0.000004776 -0.000000725 16 6 0.000010667 0.000003477 -0.000005101 17 6 -0.000002543 -0.000000806 -0.000003513 18 6 0.000002730 0.000004708 -0.000002805 19 6 -0.000008098 0.000006574 -0.000014934 20 6 -0.000003044 -0.000001055 0.000002948 21 6 -0.000002180 0.000002828 0.000000983 22 6 0.000003483 -0.000004519 0.000006114 23 6 -0.000003283 -0.000001844 0.000002296 24 6 0.000006789 -0.000004663 -0.000004201 25 6 0.000002199 -0.000002779 -0.000001988 26 6 -0.000011049 0.000005477 0.000003443 27 6 -0.000007118 0.000005702 -0.000002687 28 6 0.000024587 -0.000011065 -0.000007998 29 6 -0.000015777 0.000006136 0.000006225 30 6 0.000003085 0.000001578 -0.000007788 31 6 0.000007193 -0.000006009 0.000008869 32 1 0.000001336 -0.000001318 -0.000002953 33 1 -0.000001807 -0.000002254 0.000004030 34 1 0.000001409 -0.000003605 0.000002149 35 1 0.000000542 -0.000000931 0.000001738 36 1 0.000002008 0.000001204 0.000001523 37 1 0.000002422 -0.000001271 -0.000001417 38 1 0.000000164 -0.000000432 -0.000002082 39 1 -0.000001977 -0.000001869 -0.000001845 40 1 -0.000001589 0.000000150 -0.000001583 41 1 0.000000336 -0.000002070 -0.000002426 42 1 -0.000001666 0.000001634 -0.000001276 43 1 0.000000896 0.000001739 0.000000696 44 1 0.000002371 -0.000000861 0.000002796 45 1 0.000001937 0.000001534 -0.000001769 46 1 -0.000004330 -0.000000577 -0.000000794 47 1 -0.000002780 0.000002370 0.000000897 48 1 -0.000003297 0.000002569 0.000001911 ------------------------------------------------------------------- Cartesian Forces: Max 0.000025388 RMS 0.000006379 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000014780 RMS 0.000002988 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= -2.60D-08 DEPred=-1.92D-08 R= 1.36D+00 Trust test= 1.36D+00 RLast= 2.01D-03 DXMaxT set to 4.24D-01 ITU= 0 0 0 0 0 0 1 1 1 1 1 0 1 0 1 0 -1 1 0 Eigenvalues --- 0.00150 0.00158 0.00231 0.00311 0.00366 Eigenvalues --- 0.00733 0.00846 0.01242 0.01538 0.01600 Eigenvalues --- 0.01761 0.01836 0.01916 0.02040 0.02056 Eigenvalues --- 0.02113 0.02121 0.02144 0.02157 0.02159 Eigenvalues --- 0.02161 0.02187 0.02194 0.02203 0.02228 Eigenvalues --- 0.02237 0.02257 0.02274 0.02286 0.02380 Eigenvalues --- 0.02444 0.02458 0.02584 0.02715 0.03865 Eigenvalues --- 0.04330 0.04435 0.05024 0.05130 0.05387 Eigenvalues --- 0.05444 0.05574 0.05972 0.06048 0.06373 Eigenvalues --- 0.06931 0.08164 0.08591 0.09739 0.12820 Eigenvalues --- 0.14937 0.15781 0.15938 0.15963 0.15999 Eigenvalues --- 0.16000 0.16000 0.16001 0.16002 0.16008 Eigenvalues --- 0.16011 0.16061 0.16131 0.16830 0.17468 Eigenvalues --- 0.18080 0.19256 0.20889 0.22027 0.22090 Eigenvalues --- 0.22418 0.22822 0.22961 0.23219 0.23618 Eigenvalues --- 0.23986 0.24364 0.24552 0.24727 0.24925 Eigenvalues --- 0.24990 0.25053 0.25314 0.25557 0.25742 Eigenvalues --- 0.27157 0.27622 0.28338 0.28516 0.29304 Eigenvalues --- 0.30325 0.32143 0.34107 0.34583 0.34712 Eigenvalues --- 0.34756 0.34816 0.35060 0.35153 0.35442 Eigenvalues --- 0.35636 0.35648 0.35680 0.35693 0.35718 Eigenvalues --- 0.35800 0.35965 0.36140 0.36247 0.36669 Eigenvalues --- 0.37074 0.37790 0.41059 0.41456 0.41836 Eigenvalues --- 0.42180 0.42829 0.44014 0.45197 0.45829 Eigenvalues --- 0.46296 0.46403 0.46465 0.46700 0.47220 Eigenvalues --- 0.47721 0.48164 0.48754 0.49289 0.50195 Eigenvalues --- 0.51353 0.51504 0.53156 0.54316 0.59236 Eigenvalues --- 0.63735 0.64497 1.30592 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-7.23708489D-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: 1.21774 -0.15687 -0.06086 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00020012 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 3.30483 0.00000 -0.00001 0.00002 0.00001 3.30484 R2 3.25825 -0.00000 0.00000 -0.00000 -0.00000 3.25825 R3 2.58357 0.00000 0.00000 0.00000 0.00001 2.58358 R4 2.57372 -0.00001 -0.00001 -0.00004 -0.00004 2.57368 R5 2.67938 0.00000 -0.00000 -0.00001 -0.00001 2.67938 R6 1.84510 0.00000 -0.00000 0.00000 0.00000 1.84510 R7 2.57122 -0.00001 -0.00000 -0.00001 -0.00001 2.57121 R8 2.54815 0.00001 0.00000 0.00001 0.00002 2.54817 R9 2.75311 0.00001 0.00000 0.00001 0.00002 2.75313 R10 2.49766 -0.00001 0.00000 -0.00001 -0.00001 2.49765 R11 2.57371 0.00001 -0.00000 0.00002 0.00002 2.57373 R12 2.50309 -0.00001 -0.00000 -0.00002 -0.00002 2.50307 R13 2.46270 0.00000 0.00001 -0.00000 0.00001 2.46271 R14 2.61647 -0.00000 -0.00000 -0.00001 -0.00001 2.61646 R15 2.18624 0.00001 0.00000 0.00001 0.00001 2.18625 R16 2.04014 -0.00000 -0.00000 -0.00000 -0.00000 2.04014 R17 2.03826 -0.00000 -0.00000 -0.00000 -0.00000 2.03826 R18 2.95202 -0.00000 0.00000 -0.00000 0.00000 2.95202 R19 2.05796 -0.00000 -0.00000 -0.00001 -0.00001 2.05796 R20 2.05677 -0.00000 -0.00000 -0.00001 -0.00001 2.05676 R21 2.97688 0.00001 0.00001 0.00006 0.00007 2.97695 R22 2.89673 -0.00000 0.00000 -0.00001 -0.00001 2.89672 R23 2.91477 -0.00000 -0.00000 -0.00001 -0.00001 2.91476 R24 2.85502 -0.00000 -0.00000 -0.00001 -0.00001 2.85501 R25 2.06103 -0.00000 -0.00000 -0.00001 -0.00001 2.06102 R26 2.06162 -0.00000 -0.00000 -0.00000 -0.00001 2.06161 R27 2.06296 0.00000 0.00000 0.00000 0.00000 2.06296 R28 2.06178 -0.00000 -0.00000 -0.00000 -0.00000 2.06178 R29 2.59127 0.00000 -0.00000 0.00000 -0.00000 2.59127 R30 2.03714 -0.00000 0.00000 -0.00000 -0.00000 2.03714 R31 2.78412 0.00000 0.00000 0.00001 0.00001 2.78413 R32 2.69893 -0.00000 -0.00000 -0.00001 -0.00001 2.69892 R33 2.65559 0.00000 -0.00000 0.00000 0.00000 2.65559 R34 2.65369 0.00000 0.00000 0.00001 0.00001 2.65370 R35 2.61846 0.00000 0.00000 0.00001 0.00001 2.61847 R36 2.04573 -0.00000 0.00000 -0.00001 -0.00000 2.04572 R37 2.65360 0.00000 0.00000 0.00000 0.00000 2.65360 R38 2.04588 -0.00000 -0.00000 -0.00000 -0.00000 2.04587 R39 2.65056 0.00000 0.00000 0.00001 0.00001 2.65057 R40 2.62165 0.00000 0.00000 0.00000 0.00000 2.62165 R41 2.04619 -0.00000 -0.00000 -0.00000 -0.00000 2.04619 R42 2.04370 0.00000 0.00000 0.00000 0.00000 2.04370 R43 2.64334 0.00000 -0.00000 0.00001 0.00000 2.64334 R44 2.63839 -0.00001 -0.00000 -0.00002 -0.00002 2.63837 R45 2.61558 -0.00000 0.00000 0.00000 0.00000 2.61558 R46 2.04136 0.00000 0.00000 0.00000 0.00000 2.04136 R47 2.61534 0.00001 0.00000 0.00002 0.00002 2.61536 R48 2.63107 -0.00001 -0.00000 -0.00002 -0.00002 2.63105 R49 2.04494 0.00000 0.00000 0.00000 0.00001 2.04494 R50 2.61631 0.00001 0.00000 0.00001 0.00001 2.61632 R51 2.04552 -0.00000 -0.00000 -0.00000 -0.00000 2.04552 A1 1.55967 -0.00000 0.00000 -0.00000 -0.00000 1.55967 A2 1.87214 0.00001 0.00001 0.00002 0.00003 1.87216 A3 1.90609 0.00000 -0.00000 0.00001 0.00001 1.90610 A4 2.11782 -0.00001 -0.00001 -0.00002 -0.00003 2.11778 A5 2.25924 0.00000 0.00002 0.00001 0.00003 2.25926 A6 1.79556 -0.00001 0.00000 -0.00001 -0.00001 1.79555 A7 1.79333 -0.00001 0.00000 -0.00002 -0.00001 1.79331 A8 1.96674 0.00000 -0.00000 0.00000 -0.00000 1.96674 A9 2.00184 0.00001 -0.00000 0.00002 0.00001 2.00185 A10 2.12609 -0.00000 -0.00000 0.00000 0.00000 2.12609 A11 2.15524 -0.00001 0.00000 -0.00002 -0.00002 2.15522 A12 1.92795 0.00000 -0.00000 0.00000 0.00000 1.92795 A13 2.15059 -0.00001 -0.00000 -0.00004 -0.00004 2.15055 A14 2.20459 0.00000 0.00000 0.00004 0.00004 2.20463 A15 1.98765 -0.00000 -0.00000 -0.00000 -0.00000 1.98765 A16 1.89012 0.00000 0.00002 0.00001 0.00002 1.89014 A17 1.85617 -0.00000 -0.00001 -0.00001 -0.00002 1.85615 A18 1.92831 0.00000 0.00001 -0.00000 0.00001 1.92832 A19 1.90782 0.00000 -0.00001 0.00001 -0.00000 1.90782 A20 1.89030 -0.00000 0.00000 -0.00001 -0.00001 1.89029 A21 1.91377 -0.00000 -0.00001 0.00002 0.00001 1.91377 A22 1.92415 0.00000 0.00000 -0.00000 -0.00000 1.92415 A23 1.86751 0.00000 -0.00000 0.00003 0.00003 1.86754 A24 1.89977 0.00000 0.00001 -0.00001 -0.00001 1.89976 A25 1.92533 -0.00000 0.00000 -0.00002 -0.00001 1.92532 A26 1.93328 -0.00000 -0.00000 -0.00001 -0.00001 1.93326 A27 1.96064 -0.00000 -0.00000 -0.00002 -0.00002 1.96062 A28 1.93490 -0.00001 -0.00001 -0.00002 -0.00003 1.93487 A29 1.87858 0.00000 0.00001 0.00001 0.00002 1.87859 A30 1.91317 0.00001 0.00000 0.00004 0.00005 1.91321 A31 1.89216 -0.00000 -0.00000 -0.00001 -0.00001 1.89214 A32 1.88194 -0.00000 0.00000 -0.00000 -0.00000 1.88194 A33 1.93617 0.00000 0.00001 0.00003 0.00004 1.93621 A34 1.91771 -0.00000 -0.00001 -0.00001 -0.00002 1.91769 A35 1.93334 -0.00000 -0.00000 -0.00002 -0.00002 1.93332 A36 1.89226 -0.00000 -0.00000 -0.00000 -0.00000 1.89226 A37 1.89664 0.00000 0.00000 0.00001 0.00001 1.89666 A38 1.88649 0.00000 -0.00000 -0.00001 -0.00001 1.88648 A39 1.97983 -0.00000 0.00000 -0.00001 -0.00000 1.97983 A40 2.13711 -0.00000 0.00001 -0.00002 -0.00001 2.13710 A41 2.16597 0.00000 -0.00001 0.00003 0.00001 2.16598 A42 1.93148 0.00000 -0.00000 0.00000 -0.00000 1.93148 A43 2.09922 0.00000 0.00000 0.00001 0.00001 2.09923 A44 2.25237 -0.00000 -0.00000 -0.00001 -0.00001 2.25236 A45 1.98701 0.00000 0.00000 0.00000 0.00001 1.98702 A46 2.09016 0.00000 0.00000 -0.00000 0.00000 2.09016 A47 2.20593 -0.00000 -0.00001 -0.00000 -0.00001 2.20592 A48 2.11559 0.00000 -0.00000 0.00001 0.00001 2.11559 A49 2.09837 -0.00000 -0.00000 -0.00001 -0.00002 2.09836 A50 2.06922 0.00000 0.00000 0.00001 0.00001 2.06923 A51 2.11159 -0.00000 -0.00000 -0.00000 -0.00000 2.11159 A52 2.10067 -0.00000 -0.00000 -0.00000 -0.00001 2.10067 A53 2.07087 0.00000 0.00001 0.00001 0.00001 2.07088 A54 2.09221 -0.00000 -0.00000 -0.00001 -0.00001 2.09220 A55 2.09680 -0.00000 0.00000 -0.00000 -0.00000 2.09679 A56 2.09416 0.00000 0.00000 0.00001 0.00001 2.09418 A57 2.09602 -0.00000 -0.00000 -0.00001 -0.00001 2.09601 A58 2.09733 -0.00000 -0.00000 -0.00001 -0.00001 2.09731 A59 2.08984 0.00000 0.00000 0.00002 0.00002 2.08986 A60 2.09224 -0.00000 -0.00000 -0.00001 -0.00001 2.09223 A61 2.09398 0.00000 0.00000 0.00001 0.00001 2.09399 A62 2.09696 0.00000 0.00000 0.00000 0.00000 2.09696 A63 2.11125 0.00000 -0.00000 0.00000 -0.00000 2.11125 A64 2.08563 -0.00000 -0.00000 -0.00001 -0.00001 2.08561 A65 2.08629 0.00000 0.00000 0.00001 0.00002 2.08630 A66 2.10085 0.00000 -0.00000 0.00001 0.00001 2.10086 A67 2.14909 -0.00000 0.00000 -0.00000 -0.00000 2.14909 A68 2.03321 -0.00000 0.00000 -0.00001 -0.00001 2.03320 A69 2.09276 0.00000 0.00000 0.00002 0.00002 2.09278 A70 2.09095 0.00000 -0.00000 0.00000 0.00000 2.09096 A71 2.09947 -0.00000 -0.00000 -0.00002 -0.00003 2.09944 A72 2.06404 0.00000 0.00000 0.00001 0.00001 2.06405 A73 2.07133 0.00000 0.00000 0.00002 0.00002 2.07135 A74 2.14781 -0.00001 -0.00001 -0.00003 -0.00003 2.14778 A75 2.05481 0.00000 0.00000 0.00001 0.00002 2.05483 A76 2.10840 -0.00000 -0.00000 -0.00001 -0.00001 2.10839 A77 2.11997 -0.00000 -0.00000 -0.00001 -0.00001 2.11996 A78 2.08074 0.00000 -0.00000 0.00000 0.00000 2.08074 A79 2.11666 -0.00000 -0.00000 -0.00001 -0.00001 2.11665 A80 2.08579 0.00000 0.00000 0.00001 0.00001 2.08579 A81 2.08218 -0.00000 0.00000 0.00000 0.00000 2.08218 A82 2.04398 -0.00000 -0.00000 -0.00000 -0.00000 2.04397 A83 2.15703 0.00000 -0.00000 0.00000 0.00000 2.15703 A84 3.14147 -0.00000 -0.00000 -0.00003 -0.00003 3.14144 A85 3.14192 0.00000 0.00001 0.00002 0.00004 3.14196 D1 -0.00101 -0.00000 0.00000 -0.00001 -0.00001 -0.00102 D2 3.11615 -0.00000 0.00001 -0.00001 -0.00000 3.11615 D3 0.00584 0.00000 0.00000 0.00002 0.00002 0.00586 D4 -3.12128 0.00000 0.00002 0.00000 0.00002 -3.12127 D5 1.32687 -0.00000 0.00007 -0.00001 0.00005 1.32692 D6 -0.76446 0.00000 0.00006 -0.00000 0.00006 -0.76440 D7 -2.86810 0.00000 0.00007 -0.00001 0.00006 -2.86804 D8 -0.00417 0.00000 -0.00004 0.00004 0.00000 -0.00417 D9 -3.13727 0.00000 -0.00002 0.00000 -0.00002 -3.13729 D10 0.00408 0.00000 0.00002 0.00005 0.00007 0.00415 D11 -3.12643 0.00000 0.00001 0.00000 0.00002 -3.12641 D12 3.13628 0.00000 -0.00000 0.00009 0.00009 3.13637 D13 0.00577 0.00000 -0.00001 0.00004 0.00004 0.00581 D14 -1.61068 0.00000 -0.00014 0.00003 -0.00011 -1.61079 D15 2.51995 -0.00000 -0.00016 0.00003 -0.00013 2.51981 D16 0.49159 0.00000 -0.00017 0.00004 -0.00013 0.49147 D17 1.54129 -0.00000 -0.00012 -0.00001 -0.00013 1.54117 D18 -0.61127 -0.00000 -0.00014 -0.00001 -0.00015 -0.61142 D19 -2.63962 -0.00000 -0.00015 -0.00000 -0.00015 -2.63977 D20 0.00305 -0.00000 0.00005 -0.00012 -0.00007 0.00297 D21 3.13736 0.00000 0.00001 0.00002 0.00003 3.13739 D22 -0.00071 0.00000 -0.00004 0.00015 0.00011 -0.00059 D23 -3.13488 -0.00000 0.00000 0.00001 0.00001 -3.13487 D24 -0.00206 -0.00000 0.00001 -0.00012 -0.00011 -0.00217 D25 3.12803 -0.00000 0.00001 -0.00007 -0.00005 3.12798 D26 -0.00413 0.00000 -0.00000 -0.00000 -0.00000 -0.00413 D27 -3.12082 0.00000 -0.00001 -0.00000 -0.00001 -3.12084 D28 0.00888 0.00000 0.00000 0.00002 0.00002 0.00890 D29 3.13705 -0.00000 -0.00000 -0.00003 -0.00004 3.13702 D30 0.96093 0.00000 -0.00006 0.00005 -0.00001 0.96092 D31 3.06711 0.00000 -0.00006 0.00005 -0.00001 3.06709 D32 -1.09150 -0.00000 -0.00006 0.00002 -0.00004 -1.09155 D33 3.09258 0.00000 -0.00004 0.00006 0.00002 3.09260 D34 -1.08443 0.00000 -0.00004 0.00006 0.00002 -1.08441 D35 1.04015 -0.00000 -0.00003 0.00002 -0.00001 1.04013 D36 -1.11210 0.00000 -0.00004 0.00006 0.00002 -1.11208 D37 0.99408 0.00000 -0.00004 0.00005 0.00002 0.99409 D38 3.11865 -0.00000 -0.00003 0.00002 -0.00001 3.11864 D39 -1.09391 -0.00000 0.00001 -0.00005 -0.00004 -1.09395 D40 1.05328 0.00000 0.00000 -0.00002 -0.00002 1.05326 D41 3.10763 -0.00000 0.00001 -0.00003 -0.00003 3.10760 D42 3.08950 -0.00000 0.00001 -0.00006 -0.00005 3.08946 D43 -1.04650 0.00000 0.00001 -0.00003 -0.00002 -1.04652 D44 1.00785 -0.00000 0.00001 -0.00004 -0.00003 1.00782 D45 0.96977 -0.00000 0.00000 -0.00002 -0.00002 0.96975 D46 3.11695 0.00000 0.00000 0.00001 0.00001 3.11696 D47 -1.11188 0.00000 0.00000 -0.00000 0.00000 -1.11188 D48 -0.01640 -0.00000 0.00002 -0.00008 -0.00006 -0.01646 D49 3.13475 -0.00000 0.00002 -0.00008 -0.00005 3.13469 D50 2.06436 -0.00000 0.00001 -0.00006 -0.00004 2.06432 D51 -1.06767 -0.00000 0.00001 -0.00005 -0.00004 -1.06771 D52 -2.11421 -0.00000 0.00002 -0.00009 -0.00007 -2.11428 D53 1.03694 -0.00000 0.00002 -0.00009 -0.00006 1.03687 D54 1.03440 -0.00000 0.00001 0.00005 0.00006 1.03446 D55 3.12651 -0.00000 0.00001 0.00006 0.00006 3.12658 D56 -1.07352 -0.00000 0.00000 0.00002 0.00003 -1.07349 D57 -1.12495 0.00000 0.00002 0.00006 0.00007 -1.12487 D58 0.96716 0.00000 0.00002 0.00006 0.00008 0.96725 D59 3.05032 0.00000 0.00001 0.00003 0.00004 3.05036 D60 3.10810 0.00000 0.00001 0.00004 0.00006 3.10815 D61 -1.08298 0.00000 0.00001 0.00005 0.00006 -1.08291 D62 1.00018 -0.00000 0.00001 0.00002 0.00003 1.00020 D63 2.32286 0.00000 -0.00007 -0.00004 -0.00011 2.32275 D64 -0.84580 0.00000 -0.00006 -0.00004 -0.00010 -0.84590 D65 -1.78596 -0.00000 -0.00007 -0.00005 -0.00012 -1.78608 D66 1.32857 -0.00000 -0.00007 -0.00004 -0.00011 1.32846 D67 0.27057 0.00000 -0.00007 -0.00004 -0.00011 0.27045 D68 -2.89810 0.00000 -0.00007 -0.00003 -0.00010 -2.89820 D69 -0.00944 -0.00000 -0.00000 -0.00003 -0.00003 -0.00947 D70 -3.13657 0.00000 0.00000 0.00003 0.00003 -3.13653 D71 3.11606 0.00000 -0.00002 -0.00000 -0.00002 3.11604 D72 -0.01106 0.00000 -0.00001 0.00005 0.00004 -0.01102 D73 2.94468 0.00000 -0.00014 -0.00003 -0.00017 2.94451 D74 -0.20019 0.00000 -0.00014 -0.00003 -0.00017 -0.20036 D75 -0.21216 -0.00000 -0.00015 -0.00008 -0.00023 -0.21239 D76 2.92616 -0.00000 -0.00015 -0.00009 -0.00024 2.92592 D77 3.13210 -0.00000 -0.00001 -0.00001 -0.00002 3.13208 D78 -0.02076 0.00000 -0.00002 0.00001 -0.00001 -0.02078 D79 -0.00627 -0.00000 -0.00001 -0.00001 -0.00001 -0.00629 D80 3.12405 0.00000 -0.00002 0.00001 -0.00001 3.12404 D81 -3.13363 0.00000 0.00001 0.00001 0.00002 -3.13361 D82 0.00063 0.00000 0.00001 0.00002 0.00002 0.00065 D83 0.00477 0.00000 0.00001 0.00000 0.00001 0.00478 D84 3.13903 0.00000 0.00001 0.00001 0.00002 3.13905 D85 0.00384 0.00000 0.00000 0.00001 0.00001 0.00385 D86 3.13912 -0.00000 -0.00000 -0.00000 -0.00000 3.13912 D87 -3.12667 -0.00000 0.00001 -0.00001 0.00000 -3.12667 D88 0.00861 -0.00000 0.00001 -0.00002 -0.00001 0.00860 D89 3.14015 -0.00000 0.00000 -0.00001 -0.00001 3.14013 D90 0.00020 -0.00000 0.00000 -0.00001 -0.00000 0.00020 D91 0.00486 -0.00000 0.00001 -0.00001 -0.00000 0.00485 D92 -3.13509 -0.00000 0.00001 0.00000 0.00001 -3.13508 D93 3.14156 0.00000 -0.00000 0.00001 0.00001 3.14158 D94 0.00229 0.00000 -0.00000 0.00001 0.00001 0.00230 D95 -0.00167 0.00000 -0.00000 0.00001 0.00000 -0.00167 D96 -3.14095 0.00000 -0.00000 0.00001 0.00000 -3.14095 D97 -0.00086 -0.00000 -0.00000 -0.00001 -0.00001 -0.00087 D98 -3.13512 -0.00000 0.00000 -0.00001 -0.00001 -3.13514 D99 3.13841 -0.00000 -0.00000 -0.00000 -0.00001 3.13840 D100 0.00415 -0.00000 -0.00000 -0.00001 -0.00001 0.00413 D101 -3.13330 0.00000 0.00000 0.00002 0.00002 -3.13328 D102 0.01104 0.00000 0.00000 0.00003 0.00003 0.01107 D103 -0.00065 0.00000 -0.00000 0.00001 0.00001 -0.00063 D104 -3.13949 0.00000 0.00000 0.00002 0.00002 -3.13947 D105 -0.00628 -0.00000 -0.00000 -0.00001 -0.00002 -0.00629 D106 3.13472 0.00000 -0.00000 -0.00001 -0.00002 3.13470 D107 -3.13866 -0.00000 -0.00000 -0.00001 -0.00001 -3.13867 D108 0.00234 -0.00000 -0.00000 -0.00001 -0.00001 0.00233 D109 3.14055 -0.00000 0.00000 -0.00001 -0.00001 3.14054 D110 -0.00123 -0.00000 -0.00000 -0.00001 -0.00001 -0.00124 D111 -0.00380 -0.00000 -0.00000 -0.00002 -0.00002 -0.00383 D112 3.13760 -0.00000 -0.00000 -0.00002 -0.00002 3.13758 D113 -3.14031 -0.00000 0.00000 0.00000 0.00000 -3.14031 D114 0.00122 -0.00000 -0.00000 -0.00000 -0.00000 0.00121 D115 0.00146 0.00000 0.00000 -0.00000 0.00000 0.00146 D116 -3.14019 0.00000 -0.00000 -0.00000 -0.00000 -3.14019 D117 0.00018 0.00000 -0.00000 0.00000 0.00000 0.00019 D118 -3.14091 0.00000 -0.00000 -0.00001 -0.00001 -3.14092 D119 -3.14135 0.00000 0.00000 0.00000 0.00001 -3.14134 D120 0.00074 0.00000 0.00000 -0.00000 -0.00000 0.00074 D121 3.13887 0.00000 0.00000 0.00000 0.00000 3.13888 D122 -0.00214 -0.00000 0.00000 0.00000 0.00000 -0.00213 D123 -0.00321 0.00000 0.00000 0.00001 0.00001 -0.00319 D124 3.13897 0.00000 0.00000 0.00001 0.00001 3.13898 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001203 0.001800 YES RMS Displacement 0.000200 0.001200 YES Predicted change in Energy=-5.480462D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,16) 1.7488 -DE/DX = 0.0 ! ! R2 R(1,17) 1.7242 -DE/DX = 0.0 ! ! R3 R(2,31) 1.3672 -DE/DX = 0.0 ! ! R4 R(3,28) 1.362 -DE/DX = 0.0 ! ! R5 R(4,13) 1.4179 -DE/DX = 0.0 ! ! R6 R(4,34) 0.9764 -DE/DX = 0.0 ! ! R7 R(5,6) 1.3606 -DE/DX = 0.0 ! ! R8 R(5,11) 1.3484 -DE/DX = 0.0 ! ! R9 R(5,12) 1.4569 -DE/DX = 0.0 ! ! R10 R(6,10) 1.3217 -DE/DX = 0.0 ! ! R11 R(7,10) 1.3619 -DE/DX = 0.0 ! ! R12 R(7,11) 1.3246 -DE/DX = 0.0 ! ! R13 R(8,16) 1.3032 -DE/DX = 0.0 ! ! R14 R(8,18) 1.3846 -DE/DX = 0.0 ! ! R15 R(9,19) 1.1569 -DE/DX = 0.0 ! ! R16 R(10,32) 1.0796 -DE/DX = 0.0 ! ! R17 R(11,33) 1.0786 -DE/DX = 0.0 ! ! R18 R(12,13) 1.5621 -DE/DX = 0.0 ! ! R19 R(12,44) 1.089 -DE/DX = 0.0 ! ! R20 R(12,45) 1.0884 -DE/DX = 0.0 ! ! R21 R(13,14) 1.5753 -DE/DX = 0.0 ! ! R22 R(13,26) 1.5329 -DE/DX = 0.0 ! ! R23 R(14,15) 1.5424 -DE/DX = 0.0 ! ! R24 R(14,16) 1.5108 -DE/DX = 0.0 ! ! R25 R(14,35) 1.0907 -DE/DX = 0.0 ! ! R26 R(15,46) 1.091 -DE/DX = 0.0 ! ! R27 R(15,47) 1.0917 -DE/DX = 0.0 ! ! R28 R(15,48) 1.091 -DE/DX = 0.0 ! ! R29 R(17,18) 1.3712 -DE/DX = 0.0 ! ! R30 R(17,36) 1.078 -DE/DX = 0.0 ! ! R31 R(18,20) 1.4733 -DE/DX = 0.0 ! ! R32 R(19,23) 1.4282 -DE/DX = 0.0 ! ! R33 R(20,21) 1.4053 -DE/DX = 0.0 ! ! R34 R(20,25) 1.4043 -DE/DX = 0.0 ! ! R35 R(21,22) 1.3856 -DE/DX = 0.0 ! ! R36 R(21,37) 1.0826 -DE/DX = 0.0 ! ! R37 R(22,23) 1.4042 -DE/DX = 0.0 ! ! R38 R(22,38) 1.0826 -DE/DX = 0.0 ! ! R39 R(23,24) 1.4026 -DE/DX = 0.0 ! ! R40 R(24,25) 1.3873 -DE/DX = 0.0 ! ! R41 R(24,39) 1.0828 -DE/DX = 0.0 ! ! R42 R(25,40) 1.0815 -DE/DX = 0.0 ! ! R43 R(26,27) 1.3988 -DE/DX = 0.0 ! ! R44 R(26,31) 1.3962 -DE/DX = 0.0 ! ! R45 R(27,28) 1.3841 -DE/DX = 0.0 ! ! R46 R(27,41) 1.0802 -DE/DX = 0.0 ! ! R47 R(28,29) 1.384 -DE/DX = 0.0 ! ! R48 R(29,30) 1.3923 -DE/DX = 0.0 ! ! R49 R(29,42) 1.0821 -DE/DX = 0.0 ! ! R50 R(30,31) 1.3845 -DE/DX = 0.0 ! ! R51 R(30,43) 1.0824 -DE/DX = 0.0 ! ! A1 A(16,1,17) 89.3624 -DE/DX = 0.0 ! ! A2 A(13,4,34) 107.2655 -DE/DX = 0.0 ! ! A3 A(6,5,11) 109.2112 -DE/DX = 0.0 ! ! A4 A(6,5,12) 121.342 -DE/DX = 0.0 ! ! A5 A(11,5,12) 129.4447 -DE/DX = 0.0 ! ! A6 A(5,6,10) 102.8782 -DE/DX = 0.0 ! ! A7 A(10,7,11) 102.75 -DE/DX = 0.0 ! ! A8 A(16,8,18) 112.6859 -DE/DX = 0.0 ! ! A9 A(6,10,7) 114.6969 -DE/DX = 0.0 ! ! A10 A(6,10,32) 121.8158 -DE/DX = 0.0 ! ! A11 A(7,10,32) 123.486 -DE/DX = 0.0 ! ! A12 A(5,11,7) 110.4632 -DE/DX = 0.0 ! ! A13 A(5,11,33) 123.2199 -DE/DX = 0.0 ! ! A14 A(7,11,33) 126.3135 -DE/DX = 0.0 ! ! A15 A(5,12,13) 113.884 -DE/DX = 0.0 ! ! A16 A(5,12,44) 108.2956 -DE/DX = 0.0 ! ! A17 A(5,12,45) 106.3505 -DE/DX = 0.0 ! ! A18 A(13,12,44) 110.4838 -DE/DX = 0.0 ! ! A19 A(13,12,45) 109.3103 -DE/DX = 0.0 ! ! A20 A(44,12,45) 108.306 -DE/DX = 0.0 ! ! A21 A(4,13,12) 109.6507 -DE/DX = 0.0 ! ! A22 A(4,13,14) 110.2458 -DE/DX = 0.0 ! ! A23 A(4,13,26) 107.0003 -DE/DX = 0.0 ! ! A24 A(12,13,14) 108.8487 -DE/DX = 0.0 ! ! A25 A(12,13,26) 110.3135 -DE/DX = 0.0 ! ! A26 A(14,13,26) 110.7685 -DE/DX = 0.0 ! ! A27 A(13,14,15) 112.3362 -DE/DX = 0.0 ! ! A28 A(13,14,16) 110.8617 -DE/DX = 0.0 ! ! A29 A(13,14,35) 107.6345 -DE/DX = 0.0 ! ! A30 A(15,14,16) 109.6163 -DE/DX = 0.0 ! ! A31 A(15,14,35) 108.4126 -DE/DX = 0.0 ! ! A32 A(16,14,35) 107.8274 -DE/DX = 0.0 ! ! A33 A(14,15,46) 110.9343 -DE/DX = 0.0 ! ! A34 A(14,15,47) 109.8765 -DE/DX = 0.0 ! ! A35 A(14,15,48) 110.7724 -DE/DX = 0.0 ! ! A36 A(46,15,47) 108.4187 -DE/DX = 0.0 ! ! A37 A(46,15,48) 108.6696 -DE/DX = 0.0 ! ! A38 A(47,15,48) 108.0881 -DE/DX = 0.0 ! ! A39 A(1,16,8) 113.436 -DE/DX = 0.0 ! ! A40 A(1,16,14) 122.4472 -DE/DX = 0.0 ! ! A41 A(8,16,14) 124.1009 -DE/DX = 0.0 ! ! A42 A(1,17,18) 110.6658 -DE/DX = 0.0 ! ! A43 A(1,17,36) 120.2764 -DE/DX = 0.0 ! ! A44 A(18,17,36) 129.0515 -DE/DX = 0.0 ! ! A45 A(8,18,17) 113.8474 -DE/DX = 0.0 ! ! A46 A(8,18,20) 119.7571 -DE/DX = 0.0 ! ! A47 A(17,18,20) 126.3904 -DE/DX = 0.0 ! ! A48 A(18,20,21) 121.2142 -DE/DX = 0.0 ! ! A49 A(18,20,25) 120.2279 -DE/DX = 0.0 ! ! A50 A(21,20,25) 118.5576 -DE/DX = 0.0 ! ! A51 A(20,21,22) 120.9852 -DE/DX = 0.0 ! ! A52 A(20,21,37) 120.3598 -DE/DX = 0.0 ! ! A53 A(22,21,37) 118.652 -DE/DX = 0.0 ! ! A54 A(21,22,23) 119.8747 -DE/DX = 0.0 ! ! A55 A(21,22,38) 120.1376 -DE/DX = 0.0 ! ! A56 A(23,22,38) 119.9867 -DE/DX = 0.0 ! ! A57 A(19,23,22) 120.0928 -DE/DX = 0.0 ! ! A58 A(19,23,24) 120.168 -DE/DX = 0.0 ! ! A59 A(22,23,24) 119.7391 -DE/DX = 0.0 ! ! A60 A(23,24,25) 119.8768 -DE/DX = 0.0 ! ! A61 A(23,24,39) 119.9762 -DE/DX = 0.0 ! ! A62 A(25,24,39) 120.1469 -DE/DX = 0.0 ! ! A63 A(20,25,24) 120.9658 -DE/DX = 0.0 ! ! A64 A(20,25,40) 119.4975 -DE/DX = 0.0 ! ! A65 A(24,25,40) 119.5354 -DE/DX = 0.0 ! ! A66 A(13,26,27) 120.3698 -DE/DX = 0.0 ! ! A67 A(13,26,31) 123.1338 -DE/DX = 0.0 ! ! A68 A(27,26,31) 116.4942 -DE/DX = 0.0 ! ! A69 A(26,27,28) 119.9063 -DE/DX = 0.0 ! ! A70 A(26,27,41) 119.8028 -DE/DX = 0.0 ! ! A71 A(28,27,41) 120.2907 -DE/DX = 0.0 ! ! A72 A(3,28,27) 118.2608 -DE/DX = 0.0 ! ! A73 A(3,28,29) 118.6787 -DE/DX = 0.0 ! ! A74 A(27,28,29) 123.0605 -DE/DX = 0.0 ! ! A75 A(28,29,30) 117.7321 -DE/DX = 0.0 ! ! A76 A(28,29,42) 120.8024 -DE/DX = 0.0 ! ! A77 A(30,29,42) 121.4654 -DE/DX = 0.0 ! ! A78 A(29,30,31) 119.2178 -DE/DX = 0.0 ! ! A79 A(29,30,43) 121.2754 -DE/DX = 0.0 ! ! A80 A(31,30,43) 119.5067 -DE/DX = 0.0 ! ! A81 A(2,31,26) 119.2999 -DE/DX = 0.0 ! ! A82 A(2,31,30) 117.1112 -DE/DX = 0.0 ! ! A83 A(26,31,30) 123.5888 -DE/DX = 0.0 ! ! A84 L(9,19,23,38,-1) 179.9928 -DE/DX = 0.0 ! ! A85 L(9,19,23,38,-2) 180.019 -DE/DX = 0.0 ! ! D1 D(17,1,16,8) -0.0579 -DE/DX = 0.0 ! ! D2 D(17,1,16,14) 178.5422 -DE/DX = 0.0 ! ! D3 D(16,1,17,18) 0.3347 -DE/DX = 0.0 ! ! D4 D(16,1,17,36) -178.8363 -DE/DX = 0.0 ! ! D5 D(34,4,13,12) 76.0239 -DE/DX = 0.0 ! ! D6 D(34,4,13,14) -43.8006 -DE/DX = 0.0 ! ! D7 D(34,4,13,26) -164.33 -DE/DX = 0.0 ! ! D8 D(11,5,6,10) -0.2388 -DE/DX = 0.0 ! ! D9 D(12,5,6,10) -179.7525 -DE/DX = 0.0 ! ! D10 D(6,5,11,7) 0.2337 -DE/DX = 0.0 ! ! D11 D(6,5,11,33) -179.1314 -DE/DX = 0.0 ! ! D12 D(12,5,11,7) 179.6959 -DE/DX = 0.0 ! ! D13 D(12,5,11,33) 0.3308 -DE/DX = 0.0 ! ! D14 D(6,5,12,13) -92.285 -DE/DX = 0.0 ! ! D15 D(6,5,12,44) 144.3823 -DE/DX = 0.0 ! ! D16 D(6,5,12,45) 28.1662 -DE/DX = 0.0 ! ! D17 D(11,5,12,13) 88.3097 -DE/DX = 0.0 ! ! D18 D(11,5,12,44) -35.023 -DE/DX = 0.0 ! ! D19 D(11,5,12,45) -151.2391 -DE/DX = 0.0 ! ! D20 D(5,6,10,7) 0.1745 -DE/DX = 0.0 ! ! D21 D(5,6,10,32) 179.7575 -DE/DX = 0.0 ! ! D22 D(11,7,10,6) -0.0406 -DE/DX = 0.0 ! ! D23 D(11,7,10,32) -179.6157 -DE/DX = 0.0 ! ! D24 D(10,7,11,5) -0.118 -DE/DX = 0.0 ! ! D25 D(10,7,11,33) 179.2228 -DE/DX = 0.0 ! ! D26 D(18,8,16,1) -0.2367 -DE/DX = 0.0 ! ! D27 D(18,8,16,14) -178.8101 -DE/DX = 0.0 ! ! D28 D(16,8,18,17) 0.5085 -DE/DX = 0.0 ! ! D29 D(16,8,18,20) 179.7399 -DE/DX = 0.0 ! ! D30 D(5,12,13,4) 55.0573 -DE/DX = 0.0 ! ! D31 D(5,12,13,14) 175.7324 -DE/DX = 0.0 ! ! D32 D(5,12,13,26) -62.5384 -DE/DX = 0.0 ! ! D33 D(44,12,13,4) 177.1918 -DE/DX = 0.0 ! ! D34 D(44,12,13,14) -62.1331 -DE/DX = 0.0 ! ! D35 D(44,12,13,26) 59.596 -DE/DX = 0.0 ! ! D36 D(45,12,13,4) -63.7188 -DE/DX = 0.0 ! ! D37 D(45,12,13,14) 56.9563 -DE/DX = 0.0 ! ! D38 D(45,12,13,26) 178.6854 -DE/DX = 0.0 ! ! D39 D(4,13,14,15) -62.6762 -DE/DX = 0.0 ! ! D40 D(4,13,14,16) 60.3482 -DE/DX = 0.0 ! ! D41 D(4,13,14,35) 178.0539 -DE/DX = 0.0 ! ! D42 D(12,13,14,15) 177.0155 -DE/DX = 0.0 ! ! D43 D(12,13,14,16) -59.9601 -DE/DX = 0.0 ! ! D44 D(12,13,14,35) 57.7456 -DE/DX = 0.0 ! ! D45 D(26,13,14,15) 55.5637 -DE/DX = 0.0 ! ! D46 D(26,13,14,16) 178.5881 -DE/DX = 0.0 ! ! D47 D(26,13,14,35) -63.7063 -DE/DX = 0.0 ! ! D48 D(4,13,26,27) -0.9397 -DE/DX = 0.0 ! ! D49 D(4,13,26,31) 179.6078 -DE/DX = 0.0 ! ! D50 D(12,13,26,27) 118.2793 -DE/DX = 0.0 ! ! D51 D(12,13,26,31) -61.1731 -DE/DX = 0.0 ! ! D52 D(14,13,26,27) -121.1354 -DE/DX = 0.0 ! ! D53 D(14,13,26,31) 59.4122 -DE/DX = 0.0 ! ! D54 D(13,14,15,46) 59.2668 -DE/DX = 0.0 ! ! D55 D(13,14,15,47) 179.136 -DE/DX = 0.0 ! ! D56 D(13,14,15,48) -61.5081 -DE/DX = 0.0 ! ! D57 D(16,14,15,46) -64.4547 -DE/DX = 0.0 ! ! D58 D(16,14,15,47) 55.4145 -DE/DX = 0.0 ! ! D59 D(16,14,15,48) 174.7703 -DE/DX = 0.0 ! ! D60 D(35,14,15,46) 178.0809 -DE/DX = 0.0 ! ! D61 D(35,14,15,47) -62.05 -DE/DX = 0.0 ! ! D62 D(35,14,15,48) 57.3059 -DE/DX = 0.0 ! ! D63 D(13,14,16,1) 133.0901 -DE/DX = 0.0 ! ! D64 D(13,14,16,8) -48.4609 -DE/DX = 0.0 ! ! D65 D(15,14,16,1) -102.3277 -DE/DX = 0.0 ! ! D66 D(15,14,16,8) 76.1212 -DE/DX = 0.0 ! ! D67 D(35,14,16,1) 15.5023 -DE/DX = 0.0 ! ! D68 D(35,14,16,8) -166.0488 -DE/DX = 0.0 ! ! D69 D(1,17,18,8) -0.541 -DE/DX = 0.0 ! ! D70 D(1,17,18,20) -179.7121 -DE/DX = 0.0 ! ! D71 D(36,17,18,8) 178.5371 -DE/DX = 0.0 ! ! D72 D(36,17,18,20) -0.6339 -DE/DX = 0.0 ! ! D73 D(8,18,20,21) 168.7176 -DE/DX = 0.0 ! ! D74 D(8,18,20,25) -11.47 -DE/DX = 0.0 ! ! D75 D(17,18,20,21) -12.1557 -DE/DX = 0.0 ! ! D76 D(17,18,20,25) 167.6567 -DE/DX = 0.0 ! ! D77 D(18,20,21,22) 179.4561 -DE/DX = 0.0 ! ! D78 D(18,20,21,37) -1.1897 -DE/DX = 0.0 ! ! D79 D(25,20,21,22) -0.3593 -DE/DX = 0.0 ! ! D80 D(25,20,21,37) 178.9948 -DE/DX = 0.0 ! ! D81 D(18,20,25,24) -179.5439 -DE/DX = 0.0 ! ! D82 D(18,20,25,40) 0.0361 -DE/DX = 0.0 ! ! D83 D(21,20,25,24) 0.2734 -DE/DX = 0.0 ! ! D84 D(21,20,25,40) 179.8534 -DE/DX = 0.0 ! ! D85 D(20,21,22,23) 0.2199 -DE/DX = 0.0 ! ! D86 D(20,21,22,38) 179.8582 -DE/DX = 0.0 ! ! D87 D(37,21,22,23) -179.1451 -DE/DX = 0.0 ! ! D88 D(37,21,22,38) 0.4932 -DE/DX = 0.0 ! ! D89 D(21,22,23,19) 179.9172 -DE/DX = 0.0 ! ! D90 D(21,22,23,24) 0.0114 -DE/DX = 0.0 ! ! D91 D(38,22,23,19) 0.2783 -DE/DX = 0.0 ! ! D92 D(38,22,23,24) -179.6275 -DE/DX = 0.0 ! ! D93 D(19,23,24,25) 179.9984 -DE/DX = 0.0 ! ! D94 D(19,23,24,39) 0.1312 -DE/DX = 0.0 ! ! D95 D(22,23,24,25) -0.0959 -DE/DX = 0.0 ! ! D96 D(22,23,24,39) -179.9631 -DE/DX = 0.0 ! ! D97 D(23,24,25,20) -0.0495 -DE/DX = 0.0 ! ! D98 D(23,24,25,40) -179.6294 -DE/DX = 0.0 ! ! D99 D(39,24,25,20) 179.8175 -DE/DX = 0.0 ! ! D100 D(39,24,25,40) 0.2376 -DE/DX = 0.0 ! ! D101 D(13,26,27,28) -179.5247 -DE/DX = 0.0 ! ! D102 D(13,26,27,41) 0.6327 -DE/DX = 0.0 ! ! D103 D(31,26,27,28) -0.037 -DE/DX = 0.0 ! ! D104 D(31,26,27,41) -179.8796 -DE/DX = 0.0 ! ! D105 D(13,26,31,2) -0.3597 -DE/DX = 0.0 ! ! D106 D(13,26,31,30) 179.6061 -DE/DX = 0.0 ! ! D107 D(27,26,31,2) -179.8319 -DE/DX = 0.0 ! ! D108 D(27,26,31,30) 0.1339 -DE/DX = 0.0 ! ! D109 D(26,27,28,3) 179.9401 -DE/DX = 0.0 ! ! D110 D(26,27,28,29) -0.0704 -DE/DX = 0.0 ! ! D111 D(41,27,28,3) -0.218 -DE/DX = 0.0 ! ! D112 D(41,27,28,29) 179.7715 -DE/DX = 0.0 ! ! D113 D(3,28,29,30) -179.9267 -DE/DX = 0.0 ! ! D114 D(3,28,29,42) 0.0697 -DE/DX = 0.0 ! ! D115 D(27,28,29,30) 0.0839 -DE/DX = 0.0 ! ! D116 D(27,28,29,42) -179.9197 -DE/DX = 0.0 ! ! D117 D(28,29,30,31) 0.0106 -DE/DX = 0.0 ! ! D118 D(28,29,30,43) -179.9611 -DE/DX = 0.0 ! ! D119 D(42,29,30,31) -179.9858 -DE/DX = 0.0 ! ! D120 D(42,29,30,43) 0.0425 -DE/DX = 0.0 ! ! D121 D(29,30,31,2) 179.8441 -DE/DX = 0.0 ! ! D122 D(29,30,31,26) -0.1223 -DE/DX = 0.0 ! ! D123 D(43,30,31,2) -0.1837 -DE/DX = 0.0 ! ! D124 D(43,30,31,26) 179.8498 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.934519 8.080746 6.767543 2 9 0 -1.989548 10.803297 2.725266 3 9 0 2.430626 9.268429 -0.051316 4 8 0 1.111604 8.452832 4.497532 5 7 0 1.109162 11.303341 5.050015 6 7 0 2.130357 11.116274 5.929496 7 7 0 2.616337 12.806315 4.510478 8 7 0 -0.482298 7.376169 6.522867 9 7 0 3.724077 4.025326 11.954333 10 6 0 3.006091 12.036310 5.564085 11 6 0 1.420863 12.317058 4.217267 12 6 0 -0.094052 10.483430 5.100342 13 6 0 -0.037859 9.220763 4.182305 14 6 0 -1.342536 8.367729 4.409709 15 6 0 -1.405178 7.134593 3.485293 16 6 0 -1.453166 7.927521 5.850727 17 6 0 -2.151928 7.347975 8.117889 18 6 0 -0.849753 7.042714 7.815477 19 6 0 2.953546 4.535799 11.258531 20 6 0 0.129114 6.403641 8.712140 21 6 0 -0.125038 6.264809 10.087253 22 6 0 0.794127 5.652952 10.924355 23 6 0 2.002046 5.165670 10.399634 24 6 0 2.270758 5.301873 9.029753 25 6 0 1.342208 5.914686 8.200955 26 6 0 0.090281 9.636730 2.712516 27 6 0 1.212701 9.261808 1.966704 28 6 0 1.323183 9.650993 0.643044 29 6 0 0.362334 10.408329 -0.003954 30 6 0 -0.760923 10.789871 0.724900 31 6 0 -0.870761 10.402305 2.049492 32 1 0 3.948874 12.159649 6.075434 33 1 0 0.761897 12.665184 3.437555 34 1 0 0.924680 7.980193 5.331197 35 1 0 -2.198054 9.007292 4.189329 36 1 0 -2.694512 7.177101 9.033587 37 1 0 -1.043597 6.645753 10.515098 38 1 0 0.585225 5.555354 11.982148 39 1 0 3.200703 4.926988 8.620958 40 1 0 1.552442 6.011391 7.144523 41 1 0 1.988613 8.667185 2.426376 42 1 0 0.485571 10.691243 -1.041155 43 1 0 -1.547842 11.382010 0.275662 44 1 0 -0.945383 11.109081 4.836191 45 1 0 -0.208341 10.170314 6.136439 46 1 0 -0.546866 6.481206 3.648328 47 1 0 -2.314897 6.565687 3.686541 48 1 0 -1.419726 7.437090 2.437118 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.964399 0.000000 3 F 8.757409 5.440879 0.000000 4 O 4.654300 4.275834 4.805937 0.000000 5 N 5.448521 3.905958 5.648957 2.903558 0.000000 6 N 5.964035 5.228639 6.266962 3.190972 1.360632 7 N 7.631340 5.330407 5.775906 4.606214 2.195816 8 N 2.563140 5.332803 7.435433 2.793154 4.486059 9 N 9.364087 12.796956 13.164298 9.057136 10.367107 10 C 7.237793 5.876703 6.286896 4.191412 2.097582 11 C 6.589355 4.018512 5.341775 3.886699 1.348424 12 C 4.076850 3.055521 5.864282 2.437276 1.456884 13 C 4.046447 2.904559 4.900943 1.417869 2.530951 14 C 2.859397 3.031166 5.911747 2.457184 3.877968 15 C 3.742627 3.791902 5.636866 3.016053 5.113583 16 C 1.748839 4.280923 7.191383 2.947055 4.313099 17 C 1.724192 6.406716 9.561582 4.997833 5.974235 18 C 2.553806 6.430502 8.809149 4.104157 5.444086 19 C 8.210051 11.684705 12.271262 8.027889 9.367340 20 C 3.997498 7.725824 9.502743 4.788255 6.195056 21 C 4.712885 8.847210 10.878591 6.128761 7.230756 22 C 6.089012 10.074718 11.671124 7.017419 8.156838 23 C 6.786710 10.325289 11.235598 6.814186 8.190646 24 C 6.319386 9.389485 9.910849 5.640320 7.294192 25 C 5.003686 8.061158 8.973974 4.495631 6.246626 26 C 5.292801 2.384686 3.640278 2.372972 3.046246 27 C 6.453092 3.634006 2.357072 2.658901 3.699376 28 C 7.622545 4.078926 1.361955 4.041959 4.711417 29 C 7.882896 3.624360 2.362086 4.964751 5.186656 30 C 6.969750 2.347587 3.619846 4.816728 4.739989 31 C 5.648782 1.367168 4.074092 3.704473 3.706090 32 H 8.031037 6.951847 6.942716 4.927512 3.138266 33 H 6.765307 3.397709 5.147312 4.357724 2.138980 34 H 4.119055 4.822189 5.735753 0.976384 3.340121 35 H 2.836910 2.326497 6.282988 3.369904 4.117074 36 H 2.451353 7.310348 10.638428 6.057211 6.882052 37 H 4.436098 8.880399 11.427938 6.642404 7.496308 38 H 6.779256 10.948070 12.727791 8.043129 9.020440 39 H 7.142989 9.809632 9.728795 5.813652 7.601583 40 H 4.955519 7.418753 7.947301 3.627883 5.708608 41 H 6.589907 4.525271 2.587629 2.259376 3.821811 42 H 8.915575 4.508292 2.605268 6.006618 6.153526 43 H 7.413888 2.555498 4.516896 5.785925 5.464458 44 H 4.105800 2.374825 6.218775 3.376617 2.074756 45 H 3.492368 3.899932 6.787183 2.716250 2.049361 46 H 4.241334 4.649069 5.506490 2.712744 5.287735 47 H 3.488827 4.357435 6.617883 3.994988 6.002384 48 H 4.632652 3.426232 4.936732 3.418284 5.307580 6 7 8 9 10 6 N 0.000000 7 N 2.259653 0.000000 8 N 4.600700 6.567933 0.000000 9 N 9.440347 11.564767 7.643465 0.000000 10 C 1.321705 1.361949 5.899580 10.272616 0.000000 11 C 2.208392 1.324577 5.774963 11.572373 2.098973 12 C 2.456823 3.618003 3.439388 10.161811 3.498197 13 C 3.368501 4.473102 3.013019 10.077160 4.370613 14 C 4.682439 5.948435 2.487697 10.072158 5.805311 15 C 5.859003 7.027946 3.183854 10.377930 6.914298 16 C 4.797497 6.493054 1.303206 8.904211 6.070361 17 C 6.109591 8.095879 2.309233 7.764389 7.423447 18 C 5.388123 7.493724 1.384577 6.866927 6.698679 19 C 8.507579 10.679484 6.503786 1.156910 9.417385 20 C 5.827262 8.051986 2.472357 5.393696 7.064999 21 C 6.775726 9.022576 3.750680 4.828764 7.973283 22 C 7.522101 9.779001 4.896103 3.506370 8.623951 23 C 7.443674 9.666384 5.107601 2.585123 8.461462 24 C 6.590794 8.766979 4.262217 3.506405 7.609482 25 C 5.730376 7.920705 2.877625 4.830200 6.869925 26 C 4.086553 4.433948 4.467299 11.406293 4.731953 27 C 4.470443 4.583068 5.214142 11.553376 4.884185 28 C 5.544831 5.156098 6.557965 12.859147 5.721762 29 C 6.231607 5.586677 7.246157 13.965840 6.375174 30 C 5.962706 5.459170 6.734050 13.855485 6.257933 31 C 4.956904 4.898528 5.414748 12.644536 5.482000 32 H 2.101651 2.154744 6.535837 10.038884 1.079597 33 H 3.237527 2.147098 6.248268 12.488281 3.155000 34 H 3.412714 5.179453 1.940234 8.206311 4.564931 35 H 5.119680 6.141178 3.324122 10.962979 6.176410 36 H 6.959297 8.963910 3.352198 7.724166 8.255073 37 H 7.147537 9.348963 4.097130 5.627500 8.364843 38 H 8.363364 10.607908 5.853095 3.492012 9.436891 39 H 6.833510 8.906252 4.895402 3.492607 7.741111 40 H 5.279215 7.364853 2.527695 5.638681 6.396134 41 H 4.276679 4.676529 4.955136 10.739677 4.715028 42 H 7.174674 6.311443 8.315102 14.960116 7.196626 43 H 6.750230 6.107593 7.497314 14.775158 7.009553 44 H 3.264283 3.958856 4.122373 11.074809 4.123558 45 H 2.531239 4.191784 2.834013 9.331275 3.760599 46 H 5.818514 7.124336 3.011329 9.657226 6.866791 47 H 6.745293 7.996336 3.472758 10.548888 7.859123 48 H 6.191622 7.029737 4.192354 11.343554 7.107644 11 12 13 14 15 11 C 0.000000 12 C 2.537120 0.000000 13 C 3.422884 1.562139 0.000000 14 C 4.823962 2.551838 1.575297 0.000000 15 C 5.948129 3.942353 2.589883 1.542431 0.000000 16 C 5.495113 2.990475 2.541495 1.510812 2.495259 17 C 7.257512 4.813681 4.844114 3.930091 4.697246 18 C 6.776541 4.447648 4.313120 3.687512 4.366627 19 C 10.605494 9.087654 8.998354 8.946863 9.283072 20 C 7.539297 5.453399 5.336990 4.953211 5.496205 21 C 8.571830 6.531999 6.604065 6.175684 6.780941 22 C 9.475660 7.618497 7.673116 7.374004 7.897584 23 C 9.471103 7.794530 7.698063 7.570905 7.955749 24 C 8.549571 6.919619 6.647192 6.618169 6.900174 25 C 7.540976 5.705266 5.383704 5.253456 5.592295 26 C 3.349459 2.540195 1.532883 2.558084 3.015672 27 C 3.800383 3.608275 2.544498 3.646489 3.699250 28 C 4.460102 4.750685 3.816268 4.789634 4.674891 29 C 4.752098 5.125209 4.369809 5.152772 5.100617 30 C 4.391938 4.436566 3.865045 4.447794 4.625570 31 C 3.690131 3.149214 2.576560 3.151619 3.609026 32 H 3.141402 4.483945 5.302361 6.719547 7.786264 33 H 1.078601 2.873597 3.613627 4.882811 5.940196 34 H 4.505045 2.712435 1.945622 2.477819 3.090411 35 H 4.904272 2.726858 2.170728 1.090652 2.152051 36 H 8.157966 5.758873 5.896549 4.962426 5.696293 37 H 8.826094 6.704400 6.909881 6.350617 7.056052 38 H 10.330165 8.491561 8.640660 8.304670 8.868610 39 H 8.784842 7.356915 6.973265 7.086206 7.243115 40 H 6.953242 5.185437 4.647996 4.627357 4.837258 41 H 4.105022 3.845301 2.737942 3.888424 3.871430 42 H 5.582924 6.172288 5.451681 6.201017 6.059161 43 H 5.022327 5.118446 4.713056 5.120390 5.325659 44 H 2.727892 1.089027 2.194747 2.802611 4.222901 45 H 3.308479 1.088393 2.179301 2.741771 4.204355 46 H 6.184886 4.281493 2.837145 2.184436 1.090960 47 H 6.878651 4.720138 3.532720 2.171593 1.091670 48 H 5.920469 4.257976 2.852493 2.182467 1.091048 16 17 18 19 20 16 C 0.000000 17 C 2.442164 0.000000 18 C 2.237684 1.371240 0.000000 19 C 7.756754 6.621014 5.710020 0.000000 20 C 3.607423 2.539302 1.473295 4.236786 0.000000 21 C 4.740958 3.026537 2.508250 3.720087 1.405277 22 C 5.997140 4.407787 3.781389 2.454139 2.428924 23 C 6.344988 5.217693 4.281813 1.428213 2.808574 24 C 5.555883 4.957639 3.773934 2.453675 2.429282 25 C 4.170034 3.777592 2.495141 3.721090 1.404273 26 C 3.892556 6.283627 5.801103 10.356262 6.815414 27 C 4.896203 7.267776 6.586823 10.568999 7.405686 28 C 6.148043 8.558832 7.935273 11.895875 8.779601 29 C 6.612695 9.036129 8.598838 12.963200 9.594906 30 C 5.911544 8.272717 8.020309 12.801097 9.155719 31 C 4.573089 6.913449 6.673371 11.569254 7.834536 32 H 6.866108 8.033904 7.227558 9.272446 7.394215 33 H 5.759805 7.659544 7.305873 11.491645 8.211491 34 H 2.434509 4.198913 3.193607 7.149367 3.814344 35 H 2.116839 4.264862 4.338944 9.823790 5.714064 36 H 3.497809 1.078006 2.214721 6.620228 2.945239 37 H 4.854589 2.732787 2.735527 4.580584 2.164377 38 H 6.883062 5.063398 4.651081 2.678070 3.408897 39 H 6.191597 5.896178 4.640182 2.677855 3.409322 40 H 3.791984 4.056632 2.698953 4.589719 2.153404 41 H 4.911123 7.160847 6.303780 9.798286 6.934854 42 H 7.674301 10.100591 9.671338 13.973642 10.660082 43 H 6.559254 8.839620 8.727292 13.702427 9.938335 44 H 3.377788 5.135291 5.041887 9.982792 6.190209 45 H 2.580957 3.958444 3.607279 8.245067 4.575581 46 H 2.786354 4.827472 4.215703 8.599574 5.109320 47 H 2.698310 4.502820 4.407076 9.445209 5.590715 48 H 3.448821 5.728457 5.422835 10.264518 6.545443 21 22 23 24 25 21 C 0.000000 22 C 1.385630 0.000000 23 C 2.414576 1.404224 0.000000 24 C 2.790231 2.427593 1.402616 0.000000 25 C 2.415268 2.790305 2.414664 1.387318 0.000000 26 C 8.111903 9.154244 9.095989 7.965736 6.748621 27 C 8.758702 9.666362 9.408279 8.166225 7.077137 28 C 10.136896 11.043983 10.759648 9.494716 8.431035 29 C 10.919650 11.925938 11.764726 10.551106 9.406036 30 C 10.417975 11.525407 11.526757 10.405758 9.169623 31 C 9.070865 10.202519 10.266462 9.198239 7.929467 32 H 8.212222 8.706409 8.450123 7.653311 7.093103 33 H 9.271998 10.257905 10.307824 9.368441 8.282268 34 H 5.163770 6.059415 5.896721 4.760740 3.560359 35 H 6.826721 8.097241 8.424179 7.558447 6.179871 36 H 2.923130 4.250722 5.288630 5.307579 4.310693 37 H 1.082553 2.128468 3.388204 3.872623 3.403202 38 H 2.144394 1.082632 2.159534 3.409092 3.872927 39 H 3.873027 3.409438 2.158109 1.082797 2.146149 40 H 3.396737 3.871776 3.393101 2.138571 1.081480 41 H 8.302287 9.095496 8.708251 7.416840 6.429607 42 H 11.991982 12.986647 12.795441 11.560942 10.438674 43 H 11.156946 12.316719 12.399169 11.321832 10.052576 44 H 7.191216 8.358288 8.658139 7.851954 6.598215 45 H 5.555974 6.658501 6.935929 6.182145 4.977630 46 H 6.456355 7.444785 7.335374 6.187856 4.961446 47 H 6.771642 7.930010 8.103189 7.153697 5.846208 48 H 7.846975 8.950836 8.959327 7.851220 6.570221 26 27 28 29 30 26 C 0.000000 27 C 1.398795 0.000000 28 C 2.408934 1.384105 0.000000 29 C 2.837003 2.433337 1.383979 0.000000 30 C 2.450490 2.787875 2.376393 1.392303 0.000000 31 C 1.396176 2.376636 2.712187 2.395245 1.384491 32 H 5.706407 5.724141 6.534407 7.272507 7.258561 33 H 3.185636 3.734915 4.148455 4.134855 3.632392 34 H 3.209022 3.611828 4.992910 5.888626 5.652745 35 H 2.795290 4.078981 5.038809 5.109022 4.152734 36 H 7.332175 8.339853 9.626174 10.072849 9.264187 37 H 8.432788 9.220068 10.587283 11.259844 10.634924 38 H 10.140448 10.697693 12.078663 12.933201 12.487511 39 H 8.171051 8.186691 9.459831 10.606156 10.602623 40 H 5.909627 6.122944 7.454427 8.476447 8.330492 41 H 2.150712 1.080239 2.142649 3.403362 3.867916 42 H 3.918966 3.408697 2.149475 1.082134 2.163891 43 H 3.415802 3.869816 3.372563 2.162177 1.082444 44 H 2.783956 4.037784 4.985469 5.062429 4.127789 45 H 3.478094 4.497936 5.726486 6.171446 5.474847 46 H 3.352467 3.695359 4.751459 5.439495 5.211224 47 H 4.020561 4.761392 5.658411 5.962652 5.387939 48 H 2.682235 3.237369 3.955202 4.238258 3.821892 31 32 33 34 35 31 C 0.000000 32 H 6.521147 0.000000 33 H 3.116554 4.167829 0.000000 34 H 4.456436 5.212244 5.055840 0.000000 35 H 2.878658 7.160969 4.765149 3.479980 0.000000 36 H 7.906048 8.815386 8.566294 5.239389 5.202202 37 H 9.263263 8.662472 9.464934 5.703304 6.850182 38 H 11.147668 9.477347 11.117147 7.087329 8.966078 39 H 9.473124 7.703949 9.627830 5.032382 8.089178 40 H 7.149223 6.684827 7.657646 2.749258 5.636916 41 H 3.365815 5.418077 4.302478 3.168895 4.555421 42 H 3.387509 8.049629 4.902207 6.938982 6.115186 43 H 2.136523 8.028447 4.120557 6.576029 4.623726 44 H 2.875899 5.156857 2.700453 3.678601 2.530836 45 H 4.146777 4.609079 3.801277 2.593989 3.017087 46 H 4.246905 7.638536 6.324466 2.691553 3.065977 47 H 4.414193 8.731212 6.836119 3.898792 2.495573 48 H 3.040414 8.022579 5.752679 3.763893 2.478219 36 37 38 39 40 36 H 0.000000 37 H 2.280949 0.000000 38 H 4.699016 2.448319 0.000000 39 H 6.323514 4.955401 4.305016 0.000000 40 H 4.792084 4.301467 4.954401 2.464255 0.000000 41 H 8.234516 8.871748 10.147205 7.336967 5.431795 42 H 11.133847 12.339017 13.999775 11.573893 9.489181 43 H 9.782503 11.293026 13.249215 11.569786 9.254003 44 H 6.011493 7.223636 9.178853 8.350614 6.128130 45 H 4.851169 5.682679 7.489988 6.729553 4.627444 46 H 5.839320 6.886679 8.461169 6.417703 4.105021 47 H 5.395261 6.946353 8.845823 7.579950 5.217394 48 H 6.723546 8.125358 9.933194 8.117195 5.746831 41 42 43 44 45 41 H 0.000000 42 H 4.287157 0.000000 43 H 4.949986 2.519114 0.000000 44 H 4.514245 6.063449 4.608240 0.000000 45 H 4.566243 7.229850 6.132795 1.764981 0.000000 46 H 3.563752 6.386047 6.032803 4.794483 4.462602 47 H 4.952223 6.871240 5.951423 4.882591 4.840756 48 H 3.623538 5.130113 4.500078 4.411810 4.756358 46 47 48 46 H 0.000000 47 H 1.770460 0.000000 48 H 1.772746 1.766842 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): 0.2256566 0.0705453 0.0648344 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.90376 -24.70877 -24.70224 -19.13420 -14.41438 Alpha occ. eigenvalues -- -14.35122 -14.34005 -14.32981 -14.32032 -10.27846 Alpha occ. eigenvalues -- -10.27453 -10.27344 -10.26312 -10.24989 -10.23574 Alpha occ. eigenvalues -- -10.23337 -10.23092 -10.23007 -10.22973 -10.22183 Alpha occ. eigenvalues -- -10.21830 -10.21660 -10.21505 -10.20755 -10.20721 Alpha occ. eigenvalues -- -10.20367 -10.20226 -10.20007 -10.19956 -10.19757 Alpha occ. eigenvalues -- -10.17384 -7.98989 -5.95252 -5.94880 -5.94627 Alpha occ. eigenvalues -- -1.24554 -1.23901 -1.09481 -1.04995 -0.99356 Alpha occ. eigenvalues -- -0.93190 -0.92032 -0.89401 -0.89200 -0.85989 Alpha occ. eigenvalues -- -0.83717 -0.82315 -0.81310 -0.79068 -0.77783 Alpha occ. eigenvalues -- -0.77224 -0.75533 -0.74314 -0.68833 -0.67361 Alpha occ. eigenvalues -- -0.65754 -0.64853 -0.64093 -0.64040 -0.62083 Alpha occ. eigenvalues -- -0.60984 -0.60388 -0.57515 -0.57348 -0.55932 Alpha occ. eigenvalues -- -0.55271 -0.54998 -0.53516 -0.53009 -0.51136 Alpha occ. eigenvalues -- -0.50345 -0.49452 -0.49333 -0.48493 -0.48133 Alpha occ. eigenvalues -- -0.47552 -0.47201 -0.46323 -0.45654 -0.45563 Alpha occ. eigenvalues -- -0.44867 -0.44658 -0.44490 -0.44089 -0.43789 Alpha occ. eigenvalues -- -0.43057 -0.41956 -0.41672 -0.41556 -0.40373 Alpha occ. eigenvalues -- -0.39750 -0.39234 -0.39091 -0.38453 -0.38080 Alpha occ. eigenvalues -- -0.37609 -0.37442 -0.36749 -0.36628 -0.35530 Alpha occ. eigenvalues -- -0.35237 -0.34865 -0.31612 -0.31179 -0.30481 Alpha occ. eigenvalues -- -0.30076 -0.29971 -0.29807 -0.28409 -0.28164 Alpha occ. eigenvalues -- -0.27738 -0.26198 -0.24460 Alpha virt. eigenvalues -- -0.08119 -0.05183 -0.04265 -0.03310 -0.02484 Alpha virt. eigenvalues -- -0.01860 -0.01209 -0.00850 -0.00027 0.00399 Alpha virt. eigenvalues -- 0.00760 0.00809 0.01032 0.01099 0.01404 Alpha virt. eigenvalues -- 0.02102 0.02217 0.02359 0.02595 0.02804 Alpha virt. eigenvalues -- 0.03080 0.03454 0.04058 0.04288 0.04517 Alpha virt. eigenvalues -- 0.05103 0.05299 0.05414 0.05615 0.06057 Alpha virt. eigenvalues -- 0.06270 0.06419 0.07010 0.07243 0.07320 Alpha virt. eigenvalues -- 0.07709 0.07955 0.08225 0.08371 0.08850 Alpha virt. eigenvalues -- 0.09085 0.09273 0.09834 0.09898 0.10099 Alpha virt. eigenvalues -- 0.10343 0.10446 0.10633 0.10789 0.11086 Alpha virt. eigenvalues -- 0.11317 0.11615 0.11850 0.12037 0.12217 Alpha virt. eigenvalues -- 0.12490 0.12654 0.12732 0.12802 0.13055 Alpha virt. eigenvalues -- 0.13121 0.13268 0.13455 0.13571 0.13773 Alpha virt. eigenvalues -- 0.13984 0.14169 0.14401 0.14537 0.14838 Alpha virt. eigenvalues -- 0.14969 0.15187 0.15442 0.15569 0.15869 Alpha virt. eigenvalues -- 0.15952 0.16241 0.16370 0.16582 0.16780 Alpha virt. eigenvalues -- 0.17078 0.17309 0.17433 0.17760 0.18049 Alpha virt. eigenvalues -- 0.18334 0.18530 0.18624 0.18748 0.18927 Alpha virt. eigenvalues -- 0.19085 0.19436 0.19676 0.19878 0.20246 Alpha virt. eigenvalues -- 0.20496 0.20520 0.20877 0.21010 0.21146 Alpha virt. eigenvalues -- 0.21793 0.22056 0.22166 0.22467 0.22546 Alpha virt. eigenvalues -- 0.23006 0.23190 0.23362 0.23488 0.23666 Alpha virt. eigenvalues -- 0.24183 0.24393 0.24501 0.24591 0.24875 Alpha virt. eigenvalues -- 0.24992 0.25314 0.25529 0.25724 0.25804 Alpha virt. eigenvalues -- 0.26218 0.26282 0.26357 0.26727 0.26893 Alpha virt. eigenvalues -- 0.27038 0.27099 0.27495 0.27558 0.27867 Alpha virt. eigenvalues -- 0.28048 0.28223 0.28389 0.28888 0.29188 Alpha virt. eigenvalues -- 0.29420 0.29444 0.29727 0.30092 0.30301 Alpha virt. eigenvalues -- 0.30838 0.30965 0.31064 0.31404 0.31407 Alpha virt. eigenvalues -- 0.31697 0.31957 0.32334 0.32564 0.32911 Alpha virt. eigenvalues -- 0.33268 0.33360 0.33678 0.33745 0.34390 Alpha virt. eigenvalues -- 0.34575 0.35027 0.35234 0.35453 0.35732 Alpha virt. eigenvalues -- 0.36152 0.36429 0.36679 0.36703 0.37244 Alpha virt. eigenvalues -- 0.37873 0.38211 0.38300 0.38859 0.39249 Alpha virt. eigenvalues -- 0.39563 0.40154 0.40360 0.41008 0.41239 Alpha virt. eigenvalues -- 0.41397 0.41896 0.42464 0.42792 0.43054 Alpha virt. eigenvalues -- 0.43493 0.44194 0.44639 0.44892 0.45465 Alpha virt. eigenvalues -- 0.45623 0.46053 0.46310 0.46987 0.47789 Alpha virt. eigenvalues -- 0.48025 0.49015 0.49151 0.50266 0.50325 Alpha virt. eigenvalues -- 0.51229 0.52089 0.52527 0.53426 0.53865 Alpha virt. eigenvalues -- 0.54139 0.54605 0.54910 0.55140 0.55862 Alpha virt. eigenvalues -- 0.57027 0.57204 0.57381 0.57749 0.58381 Alpha virt. eigenvalues -- 0.58623 0.58866 0.59178 0.59580 0.60209 Alpha virt. eigenvalues -- 0.60359 0.60674 0.61366 0.61644 0.62080 Alpha virt. eigenvalues -- 0.62627 0.63059 0.63239 0.63504 0.63971 Alpha virt. eigenvalues -- 0.64449 0.64661 0.65223 0.65721 0.65841 Alpha virt. eigenvalues -- 0.66040 0.66750 0.67009 0.67427 0.68229 Alpha virt. eigenvalues -- 0.68884 0.69037 0.69319 0.70043 0.70278 Alpha virt. eigenvalues -- 0.70763 0.71277 0.71849 0.72292 0.72509 Alpha virt. eigenvalues -- 0.72847 0.73484 0.74136 0.74579 0.74906 Alpha virt. eigenvalues -- 0.75560 0.76283 0.76438 0.77051 0.77164 Alpha virt. eigenvalues -- 0.77353 0.78000 0.78148 0.78598 0.79334 Alpha virt. eigenvalues -- 0.79820 0.80633 0.80974 0.81416 0.81697 Alpha virt. eigenvalues -- 0.82026 0.82806 0.83410 0.83748 0.84939 Alpha virt. eigenvalues -- 0.85164 0.85554 0.86237 0.86763 0.87484 Alpha virt. eigenvalues -- 0.88067 0.88351 0.88449 0.88667 0.89135 Alpha virt. eigenvalues -- 0.89451 0.89760 0.90530 0.90863 0.91272 Alpha virt. eigenvalues -- 0.91850 0.92035 0.92713 0.93459 0.94153 Alpha virt. eigenvalues -- 0.94437 0.95296 0.95596 0.95807 0.96189 Alpha virt. eigenvalues -- 0.96433 0.97576 0.97648 0.97822 0.98509 Alpha virt. eigenvalues -- 0.99571 0.99783 0.99905 1.00209 1.00646 Alpha virt. eigenvalues -- 1.01308 1.01987 1.02680 1.03012 1.03762 Alpha virt. eigenvalues -- 1.04202 1.04246 1.05118 1.05530 1.05856 Alpha virt. eigenvalues -- 1.06333 1.06802 1.07330 1.07492 1.08167 Alpha virt. eigenvalues -- 1.09140 1.09573 1.11091 1.11686 1.12677 Alpha virt. eigenvalues -- 1.12963 1.13623 1.13789 1.14913 1.15866 Alpha virt. eigenvalues -- 1.17352 1.17883 1.18512 1.19270 1.22107 Alpha virt. eigenvalues -- 1.23202 1.24321 1.25283 1.26664 1.27351 Alpha virt. eigenvalues -- 1.27654 1.28040 1.28782 1.29459 1.30150 Alpha virt. eigenvalues -- 1.30889 1.31641 1.32607 1.33532 1.34323 Alpha virt. eigenvalues -- 1.34552 1.36058 1.36381 1.39047 1.40416 Alpha virt. eigenvalues -- 1.41143 1.42069 1.43095 1.43881 1.44191 Alpha virt. eigenvalues -- 1.45103 1.45528 1.46498 1.47219 1.48191 Alpha virt. eigenvalues -- 1.48616 1.49585 1.50439 1.50874 1.51201 Alpha virt. eigenvalues -- 1.51281 1.51670 1.51878 1.53521 1.53655 Alpha virt. eigenvalues -- 1.54446 1.55113 1.55477 1.55837 1.57041 Alpha virt. eigenvalues -- 1.57435 1.57657 1.58045 1.59315 1.60000 Alpha virt. eigenvalues -- 1.60615 1.61410 1.61757 1.62276 1.62752 Alpha virt. eigenvalues -- 1.63113 1.63749 1.64594 1.66077 1.66753 Alpha virt. eigenvalues -- 1.67335 1.67654 1.68465 1.68749 1.69138 Alpha virt. eigenvalues -- 1.69741 1.70035 1.70289 1.71546 1.71961 Alpha virt. eigenvalues -- 1.72681 1.73185 1.73920 1.74317 1.74747 Alpha virt. eigenvalues -- 1.75739 1.76184 1.76382 1.77080 1.77384 Alpha virt. eigenvalues -- 1.78442 1.79426 1.79726 1.80869 1.81380 Alpha virt. eigenvalues -- 1.82215 1.83422 1.84909 1.86445 1.87502 Alpha virt. eigenvalues -- 1.88533 1.88799 1.90485 1.90978 1.91180 Alpha virt. eigenvalues -- 1.91616 1.91858 1.92724 1.93117 1.94620 Alpha virt. eigenvalues -- 1.94846 1.95560 1.96223 1.96550 1.96764 Alpha virt. eigenvalues -- 1.97940 1.98168 1.98478 1.99685 2.00478 Alpha virt. eigenvalues -- 2.01543 2.02428 2.04831 2.05151 2.05608 Alpha virt. eigenvalues -- 2.05824 2.07407 2.07919 2.08186 2.08865 Alpha virt. eigenvalues -- 2.09129 2.09485 2.09514 2.10651 2.11902 Alpha virt. eigenvalues -- 2.12734 2.13379 2.14131 2.14501 2.15585 Alpha virt. eigenvalues -- 2.17761 2.18331 2.20464 2.20487 2.21935 Alpha virt. eigenvalues -- 2.22454 2.25162 2.26501 2.27027 2.27945 Alpha virt. eigenvalues -- 2.28769 2.29682 2.31030 2.31605 2.33279 Alpha virt. eigenvalues -- 2.34012 2.34911 2.35465 2.36407 2.38198 Alpha virt. eigenvalues -- 2.39683 2.40966 2.41585 2.43126 2.44523 Alpha virt. eigenvalues -- 2.44958 2.45635 2.45892 2.46294 2.47100 Alpha virt. eigenvalues -- 2.50784 2.53059 2.53992 2.56038 2.56993 Alpha virt. eigenvalues -- 2.59032 2.60186 2.61058 2.61230 2.61327 Alpha virt. eigenvalues -- 2.62336 2.63243 2.63426 2.63726 2.64539 Alpha virt. eigenvalues -- 2.65693 2.66171 2.67722 2.67761 2.68737 Alpha virt. eigenvalues -- 2.69507 2.70232 2.71061 2.71440 2.72435 Alpha virt. eigenvalues -- 2.73458 2.74087 2.75000 2.75668 2.76137 Alpha virt. eigenvalues -- 2.76759 2.76995 2.77345 2.78110 2.78824 Alpha virt. eigenvalues -- 2.80431 2.80641 2.81072 2.81808 2.82045 Alpha virt. eigenvalues -- 2.82728 2.82895 2.84310 2.84807 2.85288 Alpha virt. eigenvalues -- 2.86642 2.88163 2.89206 2.90137 2.90506 Alpha virt. eigenvalues -- 2.90850 2.92128 2.92596 2.92934 2.94203 Alpha virt. eigenvalues -- 2.95168 2.96007 2.96773 2.97359 2.98698 Alpha virt. eigenvalues -- 3.00385 3.01168 3.01753 3.02578 3.05267 Alpha virt. eigenvalues -- 3.06238 3.06653 3.07659 3.08120 3.09376 Alpha virt. eigenvalues -- 3.10709 3.13229 3.13593 3.13748 3.16793 Alpha virt. eigenvalues -- 3.17755 3.19156 3.19551 3.20006 3.20773 Alpha virt. eigenvalues -- 3.23182 3.24022 3.25914 3.27072 3.30461 Alpha virt. eigenvalues -- 3.34670 3.36510 3.37666 3.40868 3.42509 Alpha virt. eigenvalues -- 3.43470 3.47316 3.49838 3.52453 3.53626 Alpha virt. eigenvalues -- 3.54339 3.55244 3.57135 3.57866 3.61267 Alpha virt. eigenvalues -- 3.65978 3.67771 3.68944 3.69920 3.74371 Alpha virt. eigenvalues -- 3.77845 3.79137 3.80043 3.80804 3.82118 Alpha virt. eigenvalues -- 3.83048 3.84329 3.85707 3.87888 3.91011 Alpha virt. eigenvalues -- 3.92029 3.94401 3.95260 3.96750 3.97138 Alpha virt. eigenvalues -- 3.97823 3.98914 4.00625 4.01115 4.03363 Alpha virt. eigenvalues -- 4.04871 4.06003 4.07637 4.08960 4.12295 Alpha virt. eigenvalues -- 4.12587 4.15326 4.17002 4.19478 4.20355 Alpha virt. eigenvalues -- 4.22924 4.25396 4.36046 4.47206 4.47796 Alpha virt. eigenvalues -- 4.59960 4.61060 4.64650 4.80488 4.82379 Alpha virt. eigenvalues -- 4.84383 4.85868 4.88305 5.07525 5.09339 Alpha virt. eigenvalues -- 5.21338 5.43646 5.52607 5.72979 6.34023 Alpha virt. eigenvalues -- 6.39038 6.44739 6.52141 6.70538 6.80536 Alpha virt. eigenvalues -- 8.04566 17.30549 17.49400 17.54147 23.55906 Alpha virt. eigenvalues -- 23.58942 23.75527 23.76561 23.85169 23.85901 Alpha virt. eigenvalues -- 23.88228 23.90293 23.92356 23.93396 23.93764 Alpha virt. eigenvalues -- 23.94549 23.99640 24.00742 24.01304 24.04982 Alpha virt. eigenvalues -- 24.08145 24.08573 24.09426 24.15926 24.17133 Alpha virt. eigenvalues -- 24.44989 35.48319 35.53680 35.64511 35.68066 Alpha virt. eigenvalues -- 35.87985 50.01676 66.80007 66.83498 189.22824 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 19.183304 0.000419 0.000005 -0.035349 -0.022943 0.009465 2 F 0.000419 8.992478 0.000133 -0.001305 -0.004270 0.000163 3 F 0.000005 0.000133 9.157349 0.000531 0.000432 0.000072 4 O -0.035349 -0.001305 0.000531 7.894066 -0.003839 0.012686 5 N -0.022943 -0.004270 0.000432 -0.003839 7.298625 0.092248 6 N 0.009465 0.000163 0.000072 0.012686 0.092248 7.052146 7 N -0.001004 -0.000235 0.000330 -0.002581 0.035460 -0.026255 8 N -0.064871 -0.000326 -0.000023 0.071080 -0.002067 -0.012769 9 N 0.000046 0.000000 0.000000 -0.000000 -0.000000 0.000000 10 C 0.004300 -0.002329 0.000503 -0.001951 -0.081692 0.213464 11 C 0.013816 0.006693 -0.005966 -0.002196 -0.068680 -0.141533 12 C 0.082292 -0.113573 -0.002612 -0.108125 -0.592657 -0.658151 13 C 0.089118 -0.037812 -0.015782 0.424333 -0.100862 0.221328 14 C -0.097146 -0.034986 0.001947 0.254222 0.028071 -0.072935 15 C -0.196671 0.006930 -0.002567 -0.008741 -0.013697 -0.008613 16 C -2.323550 -0.032747 0.000395 -0.070886 -0.079202 -0.027586 17 C -4.150805 -0.000334 -0.000003 -0.012676 0.029088 -0.016394 18 C 3.810742 -0.000266 0.000030 -0.001259 0.034209 0.052647 19 C -0.022477 -0.000000 -0.000000 -0.000030 0.000091 -0.000139 20 C 0.280280 -0.000061 -0.000001 0.002922 0.009653 0.001204 21 C -0.413953 -0.000020 0.000000 -0.008713 0.004252 0.002710 22 C -0.152603 -0.000001 -0.000000 -0.000778 0.000666 0.000537 23 C -0.030200 -0.000001 -0.000000 -0.003353 -0.000752 -0.000573 24 C -0.012502 -0.000000 0.000001 0.009040 0.001104 -0.004547 25 C 0.624167 0.000014 -0.000007 -0.005555 -0.019856 0.002858 26 C -0.043628 -0.199811 -0.077040 -0.728483 -0.055414 0.270956 27 C 0.042899 0.074203 -0.215004 0.179980 0.368734 0.118530 28 C -0.004499 -0.007091 0.614546 0.165969 0.096526 -0.025662 29 C 0.004528 0.054100 -0.258923 0.016404 0.039028 0.045860 30 C -0.019232 -0.070385 0.041572 0.000539 -0.015674 -0.092119 31 C 0.065675 0.543520 -0.006156 -0.155241 -0.050629 0.111975 32 H 0.000184 -0.000042 -0.000019 0.000101 0.009529 -0.066877 33 H 0.003039 -0.004684 -0.000716 -0.000158 -0.083934 -0.017391 34 H 0.031613 -0.001977 0.001104 0.108864 -0.027731 0.052083 35 H -0.027806 -0.010654 0.000134 0.029556 0.000942 -0.007559 36 H -0.186893 0.000009 0.000000 -0.000398 -0.000349 0.000182 37 H 0.042753 -0.000002 0.000000 -0.000128 -0.000049 0.000039 38 H -0.001670 0.000000 0.000000 0.000028 0.000014 0.000007 39 H -0.000048 -0.000000 -0.000000 0.000058 0.000138 0.000179 40 H 0.001683 0.000057 0.000006 0.005091 -0.000510 -0.004298 41 H -0.000371 0.000866 -0.027171 0.009277 0.002285 -0.010687 42 H -0.000031 0.001308 -0.023648 -0.000134 0.000200 0.000392 43 H 0.000189 -0.015640 0.001653 -0.000233 -0.001683 -0.000745 44 H -0.023984 -0.017759 -0.000002 0.010237 -0.081444 0.005464 45 H -0.089985 -0.001514 -0.000102 -0.004817 0.037106 -0.004447 46 H 0.011900 -0.002047 -0.000036 0.006187 -0.003674 0.001843 47 H -0.029230 0.002485 -0.000107 0.002110 0.000823 -0.000374 48 H -0.015776 -0.002902 -0.000468 0.000401 0.001525 -0.000872 7 8 9 10 11 12 1 S -0.001004 -0.064871 0.000046 0.004300 0.013816 0.082292 2 F -0.000235 -0.000326 0.000000 -0.002329 0.006693 -0.113573 3 F 0.000330 -0.000023 0.000000 0.000503 -0.005966 -0.002612 4 O -0.002581 0.071080 -0.000000 -0.001951 -0.002196 -0.108125 5 N 0.035460 -0.002067 -0.000000 -0.081692 -0.068680 -0.592657 6 N -0.026255 -0.012769 0.000000 0.213464 -0.141533 -0.658151 7 N 6.711554 0.000725 -0.000000 0.288508 0.284823 0.070638 8 N 0.000725 7.323605 -0.000004 -0.006247 0.005570 0.566512 9 N -0.000000 -0.000004 6.990141 0.000000 0.000000 -0.000001 10 C 0.288508 -0.006247 0.000000 5.461524 -0.221198 -0.152830 11 C 0.284823 0.005570 0.000000 -0.221198 6.309054 -0.363596 12 C 0.070638 0.566512 -0.000001 -0.152830 -0.363596 18.934542 13 C 0.013224 -0.695647 -0.000006 0.102637 -0.243108 -6.321756 14 C 0.010685 -0.258286 0.000031 0.012751 -0.009123 2.136419 15 C 0.002487 0.232520 -0.000001 -0.001470 -0.036480 -0.211634 16 C -0.000334 -0.114804 -0.000257 -0.022406 0.053944 1.942124 17 C 0.000926 0.256559 0.000061 -0.007328 -0.010740 0.195028 18 C -0.001002 -0.211041 -0.006558 0.011187 0.013541 -0.880551 19 C 0.000004 -0.002667 -0.741868 -0.000129 -0.000102 0.000888 20 C 0.000018 -0.360836 0.041204 0.003210 -0.001784 0.066084 21 C -0.000017 -0.151690 0.027956 0.000179 -0.000384 -0.033301 22 C -0.000010 -0.060024 -0.023968 0.000684 -0.000331 -0.001120 23 C 0.000009 0.019541 0.938436 -0.000360 0.000033 0.004618 24 C -0.000024 0.086290 0.002676 -0.003104 0.002770 -0.001420 25 C -0.000348 0.287542 0.024696 -0.000122 0.007144 -0.014295 26 C -0.025868 -0.266854 -0.000001 0.047256 -0.115615 -3.484533 27 C -0.003756 -0.060085 0.000000 0.038856 0.033216 -3.511043 28 C 0.024267 0.018650 0.000000 0.020142 -0.126998 0.130880 29 C -0.016710 -0.006416 0.000000 -0.003199 0.020560 -0.427080 30 C 0.008298 -0.001553 -0.000000 0.007659 0.140674 -0.455667 31 C -0.038151 -0.106181 0.000000 -0.097185 0.107083 -0.410483 32 H -0.068769 -0.000412 0.000000 0.437701 0.015619 -0.008072 33 H -0.064385 0.000856 0.000000 0.035096 0.452477 0.045066 34 H -0.001772 0.004146 0.000031 -0.014392 0.028365 -0.111948 35 H 0.000747 0.027970 0.000001 -0.002280 0.000836 0.144280 36 H 0.000020 0.013473 -0.000025 0.000040 -0.000623 -0.010519 37 H -0.000009 0.001666 -0.000151 -0.000027 0.000171 0.000640 38 H -0.000000 -0.000549 0.000598 0.000001 -0.000000 -0.000129 39 H 0.000002 -0.001176 0.001445 -0.000023 0.000041 0.000820 40 H -0.000058 0.016857 -0.000897 0.001380 -0.001260 -0.011347 41 H 0.001180 -0.005192 -0.000000 -0.003986 -0.000849 -0.000602 42 H -0.000183 -0.000002 0.000000 0.000006 0.000521 -0.001860 43 H -0.000058 -0.000101 -0.000000 -0.000133 0.003513 -0.006381 44 H 0.002507 -0.000381 -0.000000 -0.021461 -0.024922 0.399957 45 H 0.006438 0.002351 -0.000002 -0.008737 0.028821 0.437955 46 H 0.000011 0.017805 0.000003 -0.000594 0.000880 -0.000206 47 H 0.000030 -0.010233 -0.000000 0.000262 -0.000885 -0.016904 48 H 0.000214 0.017480 0.000000 -0.000098 -0.005096 -0.019929 13 14 15 16 17 18 1 S 0.089118 -0.097146 -0.196671 -2.323550 -4.150805 3.810742 2 F -0.037812 -0.034986 0.006930 -0.032747 -0.000334 -0.000266 3 F -0.015782 0.001947 -0.002567 0.000395 -0.000003 0.000030 4 O 0.424333 0.254222 -0.008741 -0.070886 -0.012676 -0.001259 5 N -0.100862 0.028071 -0.013697 -0.079202 0.029088 0.034209 6 N 0.221328 -0.072935 -0.008613 -0.027586 -0.016394 0.052647 7 N 0.013224 0.010685 0.002487 -0.000334 0.000926 -0.001002 8 N -0.695647 -0.258286 0.232520 -0.114804 0.256559 -0.211041 9 N -0.000006 0.000031 -0.000001 -0.000257 0.000061 -0.006558 10 C 0.102637 0.012751 -0.001470 -0.022406 -0.007328 0.011187 11 C -0.243108 -0.009123 -0.036480 0.053944 -0.010740 0.013541 12 C -6.321756 2.136419 -0.211634 1.942124 0.195028 -0.880551 13 C 23.715786 -1.157359 0.508549 -4.851550 -0.659666 0.585389 14 C -1.157359 11.217187 -0.764723 -0.298048 -0.470281 0.270293 15 C 0.508549 -0.764723 7.390092 -0.592008 0.283535 -0.702335 16 C -4.851550 -0.298048 -0.592008 16.985886 1.856254 -5.537376 17 C -0.659666 -0.470281 0.283535 1.856254 19.045438 -9.185622 18 C 0.585389 0.270293 -0.702335 -5.537376 -9.185622 17.641046 19 C 0.001284 -0.006889 0.000426 0.069897 0.009864 0.324412 20 C -0.065556 0.335675 -0.070376 -0.395327 -1.419731 1.298720 21 C -0.017181 0.016959 -0.029643 -0.729734 1.954593 -0.653126 22 C 0.006323 0.041222 -0.004064 0.083907 -0.083102 -0.074711 23 C -0.003724 -0.030605 -0.002532 0.011458 -0.096265 -0.444672 24 C 0.040438 -0.089897 0.041116 0.244097 0.426664 -0.509653 25 C 0.110706 -0.205627 0.006421 -0.249605 -2.558226 0.633703 26 C 1.709019 -3.065120 0.596953 -0.218303 0.059638 -0.194431 27 C -0.841841 -0.559587 -0.039896 -1.067524 -0.069786 0.126325 28 C 2.549190 0.292730 0.131480 -0.281372 0.001510 -0.006480 29 C -1.529658 -0.172691 -0.054297 0.204867 -0.002705 0.012750 30 C 0.884112 -0.195397 -0.062803 -0.577515 0.009043 -0.012700 31 C -7.912832 -1.030679 -0.499254 1.636989 -0.027378 0.182804 32 H 0.010907 0.000552 0.000471 -0.001109 -0.000215 0.000359 33 H -0.034499 0.033630 -0.011951 0.011754 -0.003611 0.006925 34 H -0.313653 -0.257926 -0.195543 -0.028592 -0.111266 0.117278 35 H -0.326647 0.424524 -0.297629 -0.042516 -0.096665 0.315535 36 H -0.000871 -0.017094 0.008187 0.091157 0.641512 -0.236382 37 H 0.002363 0.000355 -0.001432 -0.030239 -0.093959 0.028661 38 H -0.000029 0.000146 0.000093 0.001798 0.023989 -0.013036 39 H -0.002397 0.002819 -0.000677 -0.001055 -0.001287 -0.003275 40 H 0.084649 -0.018387 0.030365 0.015660 0.087577 -0.030327 41 H 0.044909 -0.020716 0.022373 0.010726 0.003787 -0.007072 42 H 0.008344 -0.003241 0.001582 0.002290 0.000036 0.000008 43 H 0.018969 -0.006610 0.003721 -0.012580 0.000068 -0.000873 44 H -0.043915 -0.181786 0.034105 0.098699 0.036471 -0.108579 45 H -0.169988 0.150661 -0.049180 -0.028929 0.084684 -0.041269 46 H -0.117294 0.075861 0.386396 -0.045566 -0.025617 0.057633 47 H 0.031686 -0.077754 0.507646 0.039498 0.047274 -0.116403 48 H -0.074365 -0.132739 0.464895 -0.011131 0.006924 0.018923 19 20 21 22 23 24 1 S -0.022477 0.280280 -0.413953 -0.152603 -0.030200 -0.012502 2 F -0.000000 -0.000061 -0.000020 -0.000001 -0.000001 -0.000000 3 F -0.000000 -0.000001 0.000000 -0.000000 -0.000000 0.000001 4 O -0.000030 0.002922 -0.008713 -0.000778 -0.003353 0.009040 5 N 0.000091 0.009653 0.004252 0.000666 -0.000752 0.001104 6 N -0.000139 0.001204 0.002710 0.000537 -0.000573 -0.004547 7 N 0.000004 0.000018 -0.000017 -0.000010 0.000009 -0.000024 8 N -0.002667 -0.360836 -0.151690 -0.060024 0.019541 0.086290 9 N -0.741868 0.041204 0.027956 -0.023968 0.938436 0.002676 10 C -0.000129 0.003210 0.000179 0.000684 -0.000360 -0.003104 11 C -0.000102 -0.001784 -0.000384 -0.000331 0.000033 0.002770 12 C 0.000888 0.066084 -0.033301 -0.001120 0.004618 -0.001420 13 C 0.001284 -0.065556 -0.017181 0.006323 -0.003724 0.040438 14 C -0.006889 0.335675 0.016959 0.041222 -0.030605 -0.089897 15 C 0.000426 -0.070376 -0.029643 -0.004064 -0.002532 0.041116 16 C 0.069897 -0.395327 -0.729734 0.083907 0.011458 0.244097 17 C 0.009864 -1.419731 1.954593 -0.083102 -0.096265 0.426664 18 C 0.324412 1.298720 -0.653126 -0.074711 -0.444672 -0.509653 19 C 23.595962 -2.042205 -1.240363 0.948328 -12.274588 0.605743 20 C -2.042205 9.731096 0.431672 -1.513135 0.621204 -2.832124 21 C -1.240363 0.431672 7.778598 0.361562 0.183064 -0.390135 22 C 0.948328 -1.513135 0.361562 10.105686 -0.839301 -1.727187 23 C -12.274588 0.621204 0.183064 -0.839301 15.561807 0.000614 24 C 0.605743 -2.832124 -0.390135 -1.727187 0.000614 11.405708 25 C -1.257589 1.111318 -1.145055 -0.742590 0.268665 -0.912434 26 C -0.000173 -0.086667 -0.008185 -0.006760 0.004501 -0.008197 27 C -0.000022 0.015395 0.003629 0.001740 -0.001263 0.000031 28 C 0.000010 0.004965 0.000437 0.000199 -0.000264 0.000001 29 C -0.000008 -0.000356 0.000157 -0.000011 -0.000013 -0.000497 30 C 0.000014 0.001201 -0.000074 0.000028 -0.000004 0.001193 31 C -0.000112 -0.028831 -0.000570 -0.001782 0.000006 -0.002242 32 H 0.000032 -0.000081 -0.000153 0.000019 -0.000056 -0.000022 33 H -0.000010 0.000100 -0.000054 -0.000024 -0.000019 0.000062 34 H -0.004916 0.003433 0.013491 -0.001604 0.026123 -0.018493 35 H -0.000448 0.020623 0.013386 0.000319 -0.001916 -0.011095 36 H 0.005500 -0.068241 0.034384 0.002278 0.007664 0.011554 37 H 0.028701 -0.027252 0.389293 0.048541 -0.017695 -0.036366 38 H -0.111793 0.043130 -0.013100 0.288787 -0.000245 0.059810 39 H -0.110753 0.070913 0.029553 0.069124 -0.008858 0.236196 40 H 0.056043 -0.124339 -0.031098 -0.046542 -0.113306 0.151941 41 H 0.000082 -0.004117 -0.000552 -0.000328 -0.000003 0.001792 42 H -0.000000 0.000015 0.000002 0.000000 -0.000000 -0.000009 43 H 0.000000 -0.000039 -0.000022 -0.000001 0.000001 0.000023 44 H 0.000066 -0.008274 -0.005606 -0.001483 0.000363 0.001187 45 H 0.001336 0.016397 0.019383 0.005464 0.002302 -0.000668 46 H -0.000501 0.009878 0.005823 0.001426 0.001181 -0.009885 47 H 0.000158 -0.002607 -0.003210 0.000334 -0.000491 0.001815 48 H -0.000021 0.000246 0.001031 -0.000122 -0.000157 -0.000089 25 26 27 28 29 30 1 S 0.624167 -0.043628 0.042899 -0.004499 0.004528 -0.019232 2 F 0.000014 -0.199811 0.074203 -0.007091 0.054100 -0.070385 3 F -0.000007 -0.077040 -0.215004 0.614546 -0.258923 0.041572 4 O -0.005555 -0.728483 0.179980 0.165969 0.016404 0.000539 5 N -0.019856 -0.055414 0.368734 0.096526 0.039028 -0.015674 6 N 0.002858 0.270956 0.118530 -0.025662 0.045860 -0.092119 7 N -0.000348 -0.025868 -0.003756 0.024267 -0.016710 0.008298 8 N 0.287542 -0.266854 -0.060085 0.018650 -0.006416 -0.001553 9 N 0.024696 -0.000001 0.000000 0.000000 0.000000 -0.000000 10 C -0.000122 0.047256 0.038856 0.020142 -0.003199 0.007659 11 C 0.007144 -0.115615 0.033216 -0.126998 0.020560 0.140674 12 C -0.014295 -3.484533 -3.511043 0.130880 -0.427080 -0.455667 13 C 0.110706 1.709019 -0.841841 2.549190 -1.529658 0.884112 14 C -0.205627 -3.065120 -0.559587 0.292730 -0.172691 -0.195397 15 C 0.006421 0.596953 -0.039896 0.131480 -0.054297 -0.062803 16 C -0.249605 -0.218303 -1.067524 -0.281372 0.204867 -0.577515 17 C -2.558226 0.059638 -0.069786 0.001510 -0.002705 0.009043 18 C 0.633703 -0.194431 0.126325 -0.006480 0.012750 -0.012700 19 C -1.257589 -0.000173 -0.000022 0.000010 -0.000008 0.000014 20 C 1.111318 -0.086667 0.015395 0.004965 -0.000356 0.001201 21 C -1.145055 -0.008185 0.003629 0.000437 0.000157 -0.000074 22 C -0.742590 -0.006760 0.001740 0.000199 -0.000011 0.000028 23 C 0.268665 0.004501 -0.001263 -0.000264 -0.000013 -0.000004 24 C -0.912434 -0.008197 0.000031 0.000001 -0.000497 0.001193 25 C 9.660599 0.035231 0.006440 -0.002574 -0.001220 0.000796 26 C 0.035231 17.907615 -1.023590 -3.080775 0.011793 -2.685280 27 C 0.006440 -1.023590 14.654623 -1.688672 -2.686819 2.628790 28 C -0.002574 -3.080775 -1.688672 13.722497 -2.391584 3.097883 29 C -0.001220 0.011793 -2.686819 -2.391584 12.386434 -4.523898 30 C 0.000796 -2.685280 2.628790 3.097883 -4.523898 19.794804 31 C 0.007565 -0.210052 -0.905704 -6.206707 4.860491 -12.485139 32 H 0.000086 0.001464 0.000863 0.001224 -0.000778 0.000165 33 H 0.000677 -0.059386 -0.025096 -0.007868 0.010252 0.020648 34 H 0.070004 0.416680 -0.122513 -0.142045 0.067019 -0.068528 35 H -0.023725 -0.398981 0.029324 0.011757 0.017830 0.125994 36 H -0.066676 0.002778 -0.000683 -0.000092 0.000024 0.000015 37 H 0.024101 0.000307 0.000116 -0.000014 -0.000000 0.000008 38 H 0.020259 -0.000045 -0.000001 0.000001 -0.000000 0.000000 39 H 0.008060 -0.000769 0.000178 0.000000 -0.000009 0.000014 40 H 0.361576 -0.013968 0.003612 0.005929 -0.000711 0.000780 41 H 0.001622 -0.008164 0.578936 -0.225412 -0.232026 0.146658 42 H -0.000038 0.095416 -0.119022 -0.239278 0.616079 -0.165125 43 H 0.000086 0.000372 0.087827 0.104732 -0.212323 0.807805 44 H 0.002871 0.068990 -0.013285 -0.019718 0.033547 -0.079814 45 H -0.033477 -0.139235 0.003416 0.024444 -0.014816 0.020467 46 H 0.006158 -0.059779 0.034278 0.004907 0.004100 -0.011998 47 H -0.005328 0.040526 0.000527 0.009671 -0.001181 -0.003368 48 H -0.002057 0.035399 0.003937 -0.032387 0.002525 0.046050 31 32 33 34 35 36 1 S 0.065675 0.000184 0.003039 0.031613 -0.027806 -0.186893 2 F 0.543520 -0.000042 -0.004684 -0.001977 -0.010654 0.000009 3 F -0.006156 -0.000019 -0.000716 0.001104 0.000134 0.000000 4 O -0.155241 0.000101 -0.000158 0.108864 0.029556 -0.000398 5 N -0.050629 0.009529 -0.083934 -0.027731 0.000942 -0.000349 6 N 0.111975 -0.066877 -0.017391 0.052083 -0.007559 0.000182 7 N -0.038151 -0.068769 -0.064385 -0.001772 0.000747 0.000020 8 N -0.106181 -0.000412 0.000856 0.004146 0.027970 0.013473 9 N 0.000000 0.000000 0.000000 0.000031 0.000001 -0.000025 10 C -0.097185 0.437701 0.035096 -0.014392 -0.002280 0.000040 11 C 0.107083 0.015619 0.452477 0.028365 0.000836 -0.000623 12 C -0.410483 -0.008072 0.045066 -0.111948 0.144280 -0.010519 13 C -7.912832 0.010907 -0.034499 -0.313653 -0.326647 -0.000871 14 C -1.030679 0.000552 0.033630 -0.257926 0.424524 -0.017094 15 C -0.499254 0.000471 -0.011951 -0.195543 -0.297629 0.008187 16 C 1.636989 -0.001109 0.011754 -0.028592 -0.042516 0.091157 17 C -0.027378 -0.000215 -0.003611 -0.111266 -0.096665 0.641512 18 C 0.182804 0.000359 0.006925 0.117278 0.315535 -0.236382 19 C -0.000112 0.000032 -0.000010 -0.004916 -0.000448 0.005500 20 C -0.028831 -0.000081 0.000100 0.003433 0.020623 -0.068241 21 C -0.000570 -0.000153 -0.000054 0.013491 0.013386 0.034384 22 C -0.001782 0.000019 -0.000024 -0.001604 0.000319 0.002278 23 C 0.000006 -0.000056 -0.000019 0.026123 -0.001916 0.007664 24 C -0.002242 -0.000022 0.000062 -0.018493 -0.011095 0.011554 25 C 0.007565 0.000086 0.000677 0.070004 -0.023725 -0.066676 26 C -0.210052 0.001464 -0.059386 0.416680 -0.398981 0.002778 27 C -0.905704 0.000863 -0.025096 -0.122513 0.029324 -0.000683 28 C -6.206707 0.001224 -0.007868 -0.142045 0.011757 -0.000092 29 C 4.860491 -0.000778 0.010252 0.067019 0.017830 0.000024 30 C -12.485139 0.000165 0.020648 -0.068528 0.125994 0.000015 31 C 29.405167 -0.005053 -0.010575 0.296295 0.078826 0.000578 32 H -0.005053 0.469082 0.000334 -0.002355 -0.000378 0.000002 33 H -0.010575 0.000334 0.479326 0.003193 0.007502 -0.000066 34 H 0.296295 -0.002355 0.003193 0.864187 0.057745 -0.001443 35 H 0.078826 -0.000378 0.007502 0.057745 0.731387 -0.000892 36 H 0.000578 0.000002 -0.000066 -0.001443 -0.000892 0.441620 37 H 0.000129 -0.000007 0.000007 0.000956 -0.000097 -0.016355 38 H -0.000009 0.000002 0.000000 -0.000149 0.000024 0.002903 39 H -0.000034 -0.000027 0.000002 0.002634 0.000157 -0.000421 40 H -0.010488 0.000288 -0.000039 -0.085571 -0.006981 0.001870 41 H 0.041092 0.000432 -0.002670 -0.050607 -0.008964 0.000028 42 H 0.123515 -0.000015 -0.000485 0.000860 -0.000735 0.000000 43 H -0.492638 0.000008 0.000484 -0.001100 -0.001471 -0.000001 44 H 0.266081 -0.000102 -0.019728 0.003694 -0.037032 0.000602 45 H -0.103282 -0.000639 0.003933 -0.000111 0.031862 0.001401 46 H -0.023763 -0.000072 0.000267 0.025103 0.017438 0.000213 47 H -0.030140 0.000023 -0.000336 -0.014646 -0.044736 0.000009 48 H 0.060510 0.000011 -0.001282 -0.007806 -0.005947 0.000395 37 38 39 40 41 42 1 S 0.042753 -0.001670 -0.000048 0.001683 -0.000371 -0.000031 2 F -0.000002 0.000000 -0.000000 0.000057 0.000866 0.001308 3 F 0.000000 0.000000 -0.000000 0.000006 -0.027171 -0.023648 4 O -0.000128 0.000028 0.000058 0.005091 0.009277 -0.000134 5 N -0.000049 0.000014 0.000138 -0.000510 0.002285 0.000200 6 N 0.000039 0.000007 0.000179 -0.004298 -0.010687 0.000392 7 N -0.000009 -0.000000 0.000002 -0.000058 0.001180 -0.000183 8 N 0.001666 -0.000549 -0.001176 0.016857 -0.005192 -0.000002 9 N -0.000151 0.000598 0.001445 -0.000897 -0.000000 0.000000 10 C -0.000027 0.000001 -0.000023 0.001380 -0.003986 0.000006 11 C 0.000171 -0.000000 0.000041 -0.001260 -0.000849 0.000521 12 C 0.000640 -0.000129 0.000820 -0.011347 -0.000602 -0.001860 13 C 0.002363 -0.000029 -0.002397 0.084649 0.044909 0.008344 14 C 0.000355 0.000146 0.002819 -0.018387 -0.020716 -0.003241 15 C -0.001432 0.000093 -0.000677 0.030365 0.022373 0.001582 16 C -0.030239 0.001798 -0.001055 0.015660 0.010726 0.002290 17 C -0.093959 0.023989 -0.001287 0.087577 0.003787 0.000036 18 C 0.028661 -0.013036 -0.003275 -0.030327 -0.007072 0.000008 19 C 0.028701 -0.111793 -0.110753 0.056043 0.000082 -0.000000 20 C -0.027252 0.043130 0.070913 -0.124339 -0.004117 0.000015 21 C 0.389293 -0.013100 0.029553 -0.031098 -0.000552 0.000002 22 C 0.048541 0.288787 0.069124 -0.046542 -0.000328 0.000000 23 C -0.017695 -0.000245 -0.008858 -0.113306 -0.000003 -0.000000 24 C -0.036366 0.059810 0.236196 0.151941 0.001792 -0.000009 25 C 0.024101 0.020259 0.008060 0.361576 0.001622 -0.000038 26 C 0.000307 -0.000045 -0.000769 -0.013968 -0.008164 0.095416 27 C 0.000116 -0.000001 0.000178 0.003612 0.578936 -0.119022 28 C -0.000014 0.000001 0.000000 0.005929 -0.225412 -0.239278 29 C -0.000000 -0.000000 -0.000009 -0.000711 -0.232026 0.616079 30 C 0.000008 0.000000 0.000014 0.000780 0.146658 -0.165125 31 C 0.000129 -0.000009 -0.000034 -0.010488 0.041092 0.123515 32 H -0.000007 0.000002 -0.000027 0.000288 0.000432 -0.000015 33 H 0.000007 0.000000 0.000002 -0.000039 -0.002670 -0.000485 34 H 0.000956 -0.000149 0.002634 -0.085571 -0.050607 0.000860 35 H -0.000097 0.000024 0.000157 -0.006981 -0.008964 -0.000735 36 H -0.016355 0.002903 -0.000421 0.001870 0.000028 0.000000 37 H 0.554654 -0.030378 0.003903 -0.008196 0.000015 -0.000000 38 H -0.030378 0.495704 -0.004238 0.004696 -0.000003 0.000000 39 H 0.003903 -0.004238 0.498167 -0.033533 -0.000095 0.000000 40 H -0.008196 0.004696 -0.033533 0.597484 0.003300 -0.000008 41 H 0.000015 -0.000003 -0.000095 0.003300 0.512887 -0.006580 42 H -0.000000 0.000000 0.000000 -0.000008 -0.006580 0.484170 43 H 0.000000 0.000000 -0.000000 0.000014 0.003869 -0.020066 44 H 0.000042 -0.000016 -0.000008 -0.000437 0.002525 0.000225 45 H -0.001376 0.000087 0.000010 -0.003453 -0.002338 -0.000211 46 H 0.000120 -0.000036 0.000399 -0.008257 -0.006447 -0.000065 47 H -0.000205 0.000024 -0.000113 0.004097 0.001531 0.000176 48 H -0.000041 0.000002 -0.000010 0.000578 0.002951 -0.000634 43 44 45 46 47 48 1 S 0.000189 -0.023984 -0.089985 0.011900 -0.029230 -0.015776 2 F -0.015640 -0.017759 -0.001514 -0.002047 0.002485 -0.002902 3 F 0.001653 -0.000002 -0.000102 -0.000036 -0.000107 -0.000468 4 O -0.000233 0.010237 -0.004817 0.006187 0.002110 0.000401 5 N -0.001683 -0.081444 0.037106 -0.003674 0.000823 0.001525 6 N -0.000745 0.005464 -0.004447 0.001843 -0.000374 -0.000872 7 N -0.000058 0.002507 0.006438 0.000011 0.000030 0.000214 8 N -0.000101 -0.000381 0.002351 0.017805 -0.010233 0.017480 9 N -0.000000 -0.000000 -0.000002 0.000003 -0.000000 0.000000 10 C -0.000133 -0.021461 -0.008737 -0.000594 0.000262 -0.000098 11 C 0.003513 -0.024922 0.028821 0.000880 -0.000885 -0.005096 12 C -0.006381 0.399957 0.437955 -0.000206 -0.016904 -0.019929 13 C 0.018969 -0.043915 -0.169988 -0.117294 0.031686 -0.074365 14 C -0.006610 -0.181786 0.150661 0.075861 -0.077754 -0.132739 15 C 0.003721 0.034105 -0.049180 0.386396 0.507646 0.464895 16 C -0.012580 0.098699 -0.028929 -0.045566 0.039498 -0.011131 17 C 0.000068 0.036471 0.084684 -0.025617 0.047274 0.006924 18 C -0.000873 -0.108579 -0.041269 0.057633 -0.116403 0.018923 19 C 0.000000 0.000066 0.001336 -0.000501 0.000158 -0.000021 20 C -0.000039 -0.008274 0.016397 0.009878 -0.002607 0.000246 21 C -0.000022 -0.005606 0.019383 0.005823 -0.003210 0.001031 22 C -0.000001 -0.001483 0.005464 0.001426 0.000334 -0.000122 23 C 0.000001 0.000363 0.002302 0.001181 -0.000491 -0.000157 24 C 0.000023 0.001187 -0.000668 -0.009885 0.001815 -0.000089 25 C 0.000086 0.002871 -0.033477 0.006158 -0.005328 -0.002057 26 C 0.000372 0.068990 -0.139235 -0.059779 0.040526 0.035399 27 C 0.087827 -0.013285 0.003416 0.034278 0.000527 0.003937 28 C 0.104732 -0.019718 0.024444 0.004907 0.009671 -0.032387 29 C -0.212323 0.033547 -0.014816 0.004100 -0.001181 0.002525 30 C 0.807805 -0.079814 0.020467 -0.011998 -0.003368 0.046050 31 C -0.492638 0.266081 -0.103282 -0.023763 -0.030140 0.060510 32 H 0.000008 -0.000102 -0.000639 -0.000072 0.000023 0.000011 33 H 0.000484 -0.019728 0.003933 0.000267 -0.000336 -0.001282 34 H -0.001100 0.003694 -0.000111 0.025103 -0.014646 -0.007806 35 H -0.001471 -0.037032 0.031862 0.017438 -0.044736 -0.005947 36 H -0.000001 0.000602 0.001401 0.000213 0.000009 0.000395 37 H 0.000000 0.000042 -0.001376 0.000120 -0.000205 -0.000041 38 H 0.000000 -0.000016 0.000087 -0.000036 0.000024 0.000002 39 H -0.000000 -0.000008 0.000010 0.000399 -0.000113 -0.000010 40 H 0.000014 -0.000437 -0.003453 -0.008257 0.004097 0.000578 41 H 0.003869 0.002525 -0.002338 -0.006447 0.001531 0.002951 42 H -0.020066 0.000225 -0.000211 -0.000065 0.000176 -0.000634 43 H 0.491577 -0.001562 0.000513 -0.000120 0.000265 -0.000351 44 H -0.001562 0.557677 -0.070629 -0.002227 0.003937 0.000727 45 H 0.000513 -0.070629 0.580564 0.002268 -0.004714 0.000455 46 H -0.000120 -0.002227 0.002268 0.501122 -0.034326 -0.027773 47 H 0.000265 0.003937 -0.004714 -0.034326 0.553535 -0.023482 48 H -0.000351 0.000727 0.000455 -0.027773 -0.023482 0.540679 Mulliken charges: 1 1 S -0.335192 2 F -0.120607 3 F -0.184389 4 O -0.046750 5 N 0.220862 6 N -0.068511 7 N -0.211576 8 N 0.429239 9 N -0.253588 10 C -0.034065 11 C -0.148697 12 C -1.226418 13 C 0.374733 14 C -0.071109 15 C -0.802126 16 C 0.310452 17 C 0.043136 18 C -0.564118 19 C -1.831039 20 C 0.931384 21 C -0.396175 22 C -0.685592 23 C 2.219627 24 C -0.761280 25 C -0.036963 26 C 0.960213 27 C -0.081215 28 C -0.545056 29 C 0.129579 30 C -0.258936 31 C -0.937013 32 H 0.205795 33 H 0.233337 34 H 0.391785 35 H 0.266454 36 H 0.339625 37 H 0.136440 38 H 0.233321 39 H 0.243994 40 H 0.118475 41 H 0.231829 42 H 0.246225 43 H 0.249041 44 H 0.234182 45 H 0.311598 46 H 0.207083 47 H 0.172333 48 H 0.159675 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.335192 2 F -0.120607 3 F -0.184389 4 O 0.345035 5 N 0.220862 6 N -0.068511 7 N -0.211576 8 N 0.429239 9 N -0.253588 10 C 0.171730 11 C 0.084639 12 C -0.680639 13 C 0.374733 14 C 0.195345 15 C -0.263035 16 C 0.310452 17 C 0.382761 18 C -0.564118 19 C -1.831039 20 C 0.931384 21 C -0.259735 22 C -0.452271 23 C 2.219627 24 C -0.517286 25 C 0.081513 26 C 0.960213 27 C 0.150614 28 C -0.545056 29 C 0.375804 30 C -0.009895 31 C -0.937013 Electronic spatial extent (au): = 100280.3263 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -12.4523 Y= 1.0115 Z= -3.1388 Tot= 12.8816 Quadrupole moment (field-independent basis, Debye-Ang): XX= -206.9598 YY= -199.5699 ZZ= -238.4400 XY= -100.2933 XZ= -91.9090 YZ= -1.7961 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.0301 YY= 15.4200 ZZ= -23.4501 XY= -100.2933 XZ= -91.9090 YZ= -1.7961 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -316.1604 YYY= -5267.6492 ZZZ= -4008.1029 XYY= -1037.4130 XXY= -1719.7216 XXZ= -1238.6470 XZZ= -1029.5237 YZZ= -1536.7882 YYZ= -1189.3250 XYZ= -558.7045 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4167.4426 YYYY= -97561.4859 ZZZZ= -60670.3656 XXXY= -2266.1204 XXXZ= -2877.1702 YYYX= -12150.0603 YYYZ= -27547.0157 ZZZX= -12761.6007 ZZZY= -23855.0695 XXYY= -16583.5655 XXZZ= -11167.6772 YYZZ= -21710.0345 XXYZ= -8501.3843 YYXZ= -4949.2569 ZZXY= -5398.3885 N-N= 3.100686095358D+03 E-N=-1.040909938719D+04 KE= 1.789674706008D+03 1\1\GINC-JACOL-X399-AORUS-GAMING-7\FOpt\RB3LYP\6-311++G(d,p)\C22H17F2N 5O1S1\JACOL\17-Feb-2024\0\\# b3lyp/6-311++g(d,p) nosymm opt freq scrf( cpcm, solvent=water)\\gaussian input\\0,1\S,-2.9345192419,8.0807464707 ,6.7675428601\F,-1.9895478981,10.8032965467,2.7252656454\F,2.430626087 9,9.268428544,-0.0513157278\O,1.1116037744,8.4528318496,4.4975320738\N ,1.1091622873,11.3033414119,5.0500149408\N,2.130356528,11.1162737648,5 .9294963376\N,2.6163370139,12.8063151733,4.5104777143\N,-0.4822978207, 7.3761687264,6.5228674001\N,3.7240771455,4.0253259398,11.9543330451\C, 3.0060913448,12.0363102151,5.5640854929\C,1.4208630755,12.3170576463,4 .2172665528\C,-0.0940518571,10.483430205,5.1003420361\C,-0.0378594824, 9.220762687,4.1823049967\C,-1.3425355583,8.3677285262,4.4097094985\C,- 1.4051783106,7.1345926542,3.4852931873\C,-1.4531658086,7.9275213187,5. 8507272876\C,-2.1519282781,7.3479750878,8.1178894287\C,-0.8497529841,7 .042713914,7.8154765956\C,2.953545777,4.5357986629,11.2585308807\C,0.1 291138165,6.4036414595,8.7121401596\C,-0.1250382743,6.264808807,10.087 2531851\C,0.7941268257,5.6529521139,10.9243545914\C,2.0020464614,5.165 6698147,10.3996340007\C,2.2707577242,5.3018731272,9.0297532688\C,1.342 2075216,5.9146863794,8.2009547671\C,0.0902809689,9.6367304542,2.712516 0249\C,1.2127005969,9.261807911,1.9667041946\C,1.3231834693,9.65099257 66,0.6430443854\C,0.3623335237,10.4083289665,-0.0039541636\C,-0.760923 0083,10.7898713787,0.7248996059\C,-0.870761181,10.4023050059,2.0494915 015\H,3.9488739973,12.1596490665,6.0754344685\H,0.7618966597,12.665183 7061,3.437554566\H,0.9246795278,7.9801933941,5.3311968641\H,-2.1980540 195,9.0072923028,4.1893287141\H,-2.6945121384,7.1771012077,9.033586829 5\H,-1.0435970539,6.645753488,10.5150982775\H,0.585225346,5.5553540842 ,11.9821480341\H,3.2007026873,4.9269879065,8.6209577239\H,1.5524424372 ,6.0113906565,7.1445230256\H,1.9886134079,8.6671846581,2.4263757092\H, 0.4855714018,10.6912431576,-1.0411548683\H,-1.5478420087,11.3820103626 ,0.2756622966\H,-0.9453831372,11.109081148,4.8361913384\H,-0.208341042 2,10.1703144143,6.1364388869\H,-0.5468659717,6.4812059954,3.6483283738 \H,-2.3148968537,6.5656866642,3.6865405006\H,-1.4197264788,7.437090447 9,2.4371184918\\Version=ES64L-G16RevA.03\HF=-1795.8274907\RMSD=8.600e- 09\RMSF=6.379e-06\Dipole=-4.8991041,0.3979439,-1.2349072\Quadrupole=5. 9701987,11.4643563,-17.434555,-74.5656109,-68.3321253,-1.3353892\PG=C0 1 [X(C22H17F2N5O1S1)]\\@ IT IS IMPOSSIBLE TO MEDITATE ON TIME AND THE MYSTERY OF NATURE WITHOUT AN OVERWHELMING EMOTION AT THE LIMITATIONS OF HUMAN INTELLIGENCE. -- ALFRED NORTH WHITEHEAD Job cpu time: 1 days 5 hours 6 minutes 51.2 seconds. Elapsed time: 0 days 7 hours 17 minutes 22.9 seconds. File lengths (MBytes): RWF= 505 Int= 0 D2E= 0 Chk= 51 Scr= 1 Normal termination of Gaussian 16 at Sat Feb 17 12:35:18 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-111028.chk" -------------- gaussian input -------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). S,0,-2.9345192419,8.0807464707,6.7675428601 F,0,-1.9895478981,10.8032965467,2.7252656454 F,0,2.4306260879,9.268428544,-0.0513157278 O,0,1.1116037744,8.4528318496,4.4975320738 N,0,1.1091622873,11.3033414119,5.0500149408 N,0,2.130356528,11.1162737648,5.9294963376 N,0,2.6163370139,12.8063151733,4.5104777143 N,0,-0.4822978207,7.3761687264,6.5228674001 N,0,3.7240771455,4.0253259398,11.9543330451 C,0,3.0060913448,12.0363102151,5.5640854929 C,0,1.4208630755,12.3170576463,4.2172665528 C,0,-0.0940518571,10.483430205,5.1003420361 C,0,-0.0378594824,9.220762687,4.1823049967 C,0,-1.3425355583,8.3677285262,4.4097094985 C,0,-1.4051783106,7.1345926542,3.4852931873 C,0,-1.4531658086,7.9275213187,5.8507272876 C,0,-2.1519282781,7.3479750878,8.1178894287 C,0,-0.8497529841,7.042713914,7.8154765956 C,0,2.953545777,4.5357986629,11.2585308807 C,0,0.1291138165,6.4036414595,8.7121401596 C,0,-0.1250382743,6.264808807,10.0872531851 C,0,0.7941268257,5.6529521139,10.9243545914 C,0,2.0020464614,5.1656698147,10.3996340007 C,0,2.2707577242,5.3018731272,9.0297532688 C,0,1.3422075216,5.9146863794,8.2009547671 C,0,0.0902809689,9.6367304542,2.7125160249 C,0,1.2127005969,9.261807911,1.9667041946 C,0,1.3231834693,9.6509925766,0.6430443854 C,0,0.3623335237,10.4083289665,-0.0039541636 C,0,-0.7609230083,10.7898713787,0.7248996059 C,0,-0.870761181,10.4023050059,2.0494915015 H,0,3.9488739973,12.1596490665,6.0754344685 H,0,0.7618966597,12.6651837061,3.437554566 H,0,0.9246795278,7.9801933941,5.3311968641 H,0,-2.1980540195,9.0072923028,4.1893287141 H,0,-2.6945121384,7.1771012077,9.0335868295 H,0,-1.0435970539,6.645753488,10.5150982775 H,0,0.585225346,5.5553540842,11.9821480341 H,0,3.2007026873,4.9269879065,8.6209577239 H,0,1.5524424372,6.0113906565,7.1445230256 H,0,1.9886134079,8.6671846581,2.4263757092 H,0,0.4855714018,10.6912431576,-1.0411548683 H,0,-1.5478420087,11.3820103626,0.2756622966 H,0,-0.9453831372,11.109081148,4.8361913384 H,0,-0.2083410422,10.1703144143,6.1364388869 H,0,-0.5468659717,6.4812059954,3.6483283738 H,0,-2.3148968537,6.5656866642,3.6865405006 H,0,-1.4197264788,7.4370904479,2.4371184918 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,16) 1.7488 calculate D2E/DX2 analytically ! ! R2 R(1,17) 1.7242 calculate D2E/DX2 analytically ! ! R3 R(2,31) 1.3672 calculate D2E/DX2 analytically ! ! R4 R(3,28) 1.362 calculate D2E/DX2 analytically ! ! R5 R(4,13) 1.4179 calculate D2E/DX2 analytically ! ! R6 R(4,34) 0.9764 calculate D2E/DX2 analytically ! ! R7 R(5,6) 1.3606 calculate D2E/DX2 analytically ! ! R8 R(5,11) 1.3484 calculate D2E/DX2 analytically ! ! R9 R(5,12) 1.4569 calculate D2E/DX2 analytically ! ! R10 R(6,10) 1.3217 calculate D2E/DX2 analytically ! ! R11 R(7,10) 1.3619 calculate D2E/DX2 analytically ! ! R12 R(7,11) 1.3246 calculate D2E/DX2 analytically ! ! R13 R(8,16) 1.3032 calculate D2E/DX2 analytically ! ! R14 R(8,18) 1.3846 calculate D2E/DX2 analytically ! ! R15 R(9,19) 1.1569 calculate D2E/DX2 analytically ! ! R16 R(10,32) 1.0796 calculate D2E/DX2 analytically ! ! R17 R(11,33) 1.0786 calculate D2E/DX2 analytically ! ! R18 R(12,13) 1.5621 calculate D2E/DX2 analytically ! ! R19 R(12,44) 1.089 calculate D2E/DX2 analytically ! ! R20 R(12,45) 1.0884 calculate D2E/DX2 analytically ! ! R21 R(13,14) 1.5753 calculate D2E/DX2 analytically ! ! R22 R(13,26) 1.5329 calculate D2E/DX2 analytically ! ! R23 R(14,15) 1.5424 calculate D2E/DX2 analytically ! ! R24 R(14,16) 1.5108 calculate D2E/DX2 analytically ! ! R25 R(14,35) 1.0907 calculate D2E/DX2 analytically ! ! R26 R(15,46) 1.091 calculate D2E/DX2 analytically ! ! R27 R(15,47) 1.0917 calculate D2E/DX2 analytically ! ! R28 R(15,48) 1.091 calculate D2E/DX2 analytically ! ! R29 R(17,18) 1.3712 calculate D2E/DX2 analytically ! ! R30 R(17,36) 1.078 calculate D2E/DX2 analytically ! ! R31 R(18,20) 1.4733 calculate D2E/DX2 analytically ! ! R32 R(19,23) 1.4282 calculate D2E/DX2 analytically ! ! R33 R(20,21) 1.4053 calculate D2E/DX2 analytically ! ! R34 R(20,25) 1.4043 calculate D2E/DX2 analytically ! ! R35 R(21,22) 1.3856 calculate D2E/DX2 analytically ! ! R36 R(21,37) 1.0826 calculate D2E/DX2 analytically ! ! R37 R(22,23) 1.4042 calculate D2E/DX2 analytically ! ! R38 R(22,38) 1.0826 calculate D2E/DX2 analytically ! ! R39 R(23,24) 1.4026 calculate D2E/DX2 analytically ! ! R40 R(24,25) 1.3873 calculate D2E/DX2 analytically ! ! R41 R(24,39) 1.0828 calculate D2E/DX2 analytically ! ! R42 R(25,40) 1.0815 calculate D2E/DX2 analytically ! ! R43 R(26,27) 1.3988 calculate D2E/DX2 analytically ! ! R44 R(26,31) 1.3962 calculate D2E/DX2 analytically ! ! R45 R(27,28) 1.3841 calculate D2E/DX2 analytically ! ! R46 R(27,41) 1.0802 calculate D2E/DX2 analytically ! ! R47 R(28,29) 1.384 calculate D2E/DX2 analytically ! ! R48 R(29,30) 1.3923 calculate D2E/DX2 analytically ! ! R49 R(29,42) 1.0821 calculate D2E/DX2 analytically ! ! R50 R(30,31) 1.3845 calculate D2E/DX2 analytically ! ! R51 R(30,43) 1.0824 calculate D2E/DX2 analytically ! ! A1 A(16,1,17) 89.3624 calculate D2E/DX2 analytically ! ! A2 A(13,4,34) 107.2655 calculate D2E/DX2 analytically ! ! A3 A(6,5,11) 109.2112 calculate D2E/DX2 analytically ! ! A4 A(6,5,12) 121.342 calculate D2E/DX2 analytically ! ! A5 A(11,5,12) 129.4447 calculate D2E/DX2 analytically ! ! A6 A(5,6,10) 102.8782 calculate D2E/DX2 analytically ! ! A7 A(10,7,11) 102.75 calculate D2E/DX2 analytically ! ! A8 A(16,8,18) 112.6859 calculate D2E/DX2 analytically ! ! A9 A(6,10,7) 114.6969 calculate D2E/DX2 analytically ! ! A10 A(6,10,32) 121.8158 calculate D2E/DX2 analytically ! ! A11 A(7,10,32) 123.486 calculate D2E/DX2 analytically ! ! A12 A(5,11,7) 110.4632 calculate D2E/DX2 analytically ! ! A13 A(5,11,33) 123.2199 calculate D2E/DX2 analytically ! ! A14 A(7,11,33) 126.3135 calculate D2E/DX2 analytically ! ! A15 A(5,12,13) 113.884 calculate D2E/DX2 analytically ! ! A16 A(5,12,44) 108.2956 calculate D2E/DX2 analytically ! ! A17 A(5,12,45) 106.3505 calculate D2E/DX2 analytically ! ! A18 A(13,12,44) 110.4838 calculate D2E/DX2 analytically ! ! A19 A(13,12,45) 109.3103 calculate D2E/DX2 analytically ! ! A20 A(44,12,45) 108.306 calculate D2E/DX2 analytically ! ! A21 A(4,13,12) 109.6507 calculate D2E/DX2 analytically ! ! A22 A(4,13,14) 110.2458 calculate D2E/DX2 analytically ! ! A23 A(4,13,26) 107.0003 calculate D2E/DX2 analytically ! ! A24 A(12,13,14) 108.8487 calculate D2E/DX2 analytically ! ! A25 A(12,13,26) 110.3135 calculate D2E/DX2 analytically ! ! A26 A(14,13,26) 110.7685 calculate D2E/DX2 analytically ! ! A27 A(13,14,15) 112.3362 calculate D2E/DX2 analytically ! ! A28 A(13,14,16) 110.8617 calculate D2E/DX2 analytically ! ! A29 A(13,14,35) 107.6345 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 109.6163 calculate D2E/DX2 analytically ! ! A31 A(15,14,35) 108.4126 calculate D2E/DX2 analytically ! ! A32 A(16,14,35) 107.8274 calculate D2E/DX2 analytically ! ! A33 A(14,15,46) 110.9343 calculate D2E/DX2 analytically ! ! A34 A(14,15,47) 109.8765 calculate D2E/DX2 analytically ! ! A35 A(14,15,48) 110.7724 calculate D2E/DX2 analytically ! ! A36 A(46,15,47) 108.4187 calculate D2E/DX2 analytically ! ! A37 A(46,15,48) 108.6696 calculate D2E/DX2 analytically ! ! A38 A(47,15,48) 108.0881 calculate D2E/DX2 analytically ! ! A39 A(1,16,8) 113.436 calculate D2E/DX2 analytically ! ! A40 A(1,16,14) 122.4472 calculate D2E/DX2 analytically ! ! A41 A(8,16,14) 124.1009 calculate D2E/DX2 analytically ! ! A42 A(1,17,18) 110.6658 calculate D2E/DX2 analytically ! ! A43 A(1,17,36) 120.2764 calculate D2E/DX2 analytically ! ! A44 A(18,17,36) 129.0515 calculate D2E/DX2 analytically ! ! A45 A(8,18,17) 113.8474 calculate D2E/DX2 analytically ! ! A46 A(8,18,20) 119.7571 calculate D2E/DX2 analytically ! ! A47 A(17,18,20) 126.3904 calculate D2E/DX2 analytically ! ! A48 A(18,20,21) 121.2142 calculate D2E/DX2 analytically ! ! A49 A(18,20,25) 120.2279 calculate D2E/DX2 analytically ! ! A50 A(21,20,25) 118.5576 calculate D2E/DX2 analytically ! ! A51 A(20,21,22) 120.9852 calculate D2E/DX2 analytically ! ! A52 A(20,21,37) 120.3598 calculate D2E/DX2 analytically ! ! A53 A(22,21,37) 118.652 calculate D2E/DX2 analytically ! ! A54 A(21,22,23) 119.8747 calculate D2E/DX2 analytically ! ! A55 A(21,22,38) 120.1376 calculate D2E/DX2 analytically ! ! A56 A(23,22,38) 119.9867 calculate D2E/DX2 analytically ! ! A57 A(19,23,22) 120.0928 calculate D2E/DX2 analytically ! ! A58 A(19,23,24) 120.168 calculate D2E/DX2 analytically ! ! A59 A(22,23,24) 119.7391 calculate D2E/DX2 analytically ! ! A60 A(23,24,25) 119.8768 calculate D2E/DX2 analytically ! ! A61 A(23,24,39) 119.9762 calculate D2E/DX2 analytically ! ! A62 A(25,24,39) 120.1469 calculate D2E/DX2 analytically ! ! A63 A(20,25,24) 120.9658 calculate D2E/DX2 analytically ! ! A64 A(20,25,40) 119.4975 calculate D2E/DX2 analytically ! ! A65 A(24,25,40) 119.5354 calculate D2E/DX2 analytically ! ! A66 A(13,26,27) 120.3698 calculate D2E/DX2 analytically ! ! A67 A(13,26,31) 123.1338 calculate D2E/DX2 analytically ! ! A68 A(27,26,31) 116.4942 calculate D2E/DX2 analytically ! ! A69 A(26,27,28) 119.9063 calculate D2E/DX2 analytically ! ! A70 A(26,27,41) 119.8028 calculate D2E/DX2 analytically ! ! A71 A(28,27,41) 120.2907 calculate D2E/DX2 analytically ! ! A72 A(3,28,27) 118.2608 calculate D2E/DX2 analytically ! ! A73 A(3,28,29) 118.6787 calculate D2E/DX2 analytically ! ! A74 A(27,28,29) 123.0605 calculate D2E/DX2 analytically ! ! A75 A(28,29,30) 117.7321 calculate D2E/DX2 analytically ! ! A76 A(28,29,42) 120.8024 calculate D2E/DX2 analytically ! ! A77 A(30,29,42) 121.4654 calculate D2E/DX2 analytically ! ! A78 A(29,30,31) 119.2178 calculate D2E/DX2 analytically ! ! A79 A(29,30,43) 121.2754 calculate D2E/DX2 analytically ! ! A80 A(31,30,43) 119.5067 calculate D2E/DX2 analytically ! ! A81 A(2,31,26) 119.2999 calculate D2E/DX2 analytically ! ! A82 A(2,31,30) 117.1112 calculate D2E/DX2 analytically ! ! A83 A(26,31,30) 123.5888 calculate D2E/DX2 analytically ! ! A84 L(9,19,23,38,-1) 179.9928 calculate D2E/DX2 analytically ! ! A85 L(9,19,23,38,-2) 180.019 calculate D2E/DX2 analytically ! ! D1 D(17,1,16,8) -0.0579 calculate D2E/DX2 analytically ! ! D2 D(17,1,16,14) 178.5422 calculate D2E/DX2 analytically ! ! D3 D(16,1,17,18) 0.3347 calculate D2E/DX2 analytically ! ! D4 D(16,1,17,36) -178.8363 calculate D2E/DX2 analytically ! ! D5 D(34,4,13,12) 76.0239 calculate D2E/DX2 analytically ! ! D6 D(34,4,13,14) -43.8006 calculate D2E/DX2 analytically ! ! D7 D(34,4,13,26) -164.33 calculate D2E/DX2 analytically ! ! D8 D(11,5,6,10) -0.2388 calculate D2E/DX2 analytically ! ! D9 D(12,5,6,10) -179.7525 calculate D2E/DX2 analytically ! ! D10 D(6,5,11,7) 0.2337 calculate D2E/DX2 analytically ! ! D11 D(6,5,11,33) -179.1314 calculate D2E/DX2 analytically ! ! D12 D(12,5,11,7) 179.6959 calculate D2E/DX2 analytically ! ! D13 D(12,5,11,33) 0.3308 calculate D2E/DX2 analytically ! ! D14 D(6,5,12,13) -92.285 calculate D2E/DX2 analytically ! ! D15 D(6,5,12,44) 144.3823 calculate D2E/DX2 analytically ! ! D16 D(6,5,12,45) 28.1662 calculate D2E/DX2 analytically ! ! D17 D(11,5,12,13) 88.3097 calculate D2E/DX2 analytically ! ! D18 D(11,5,12,44) -35.023 calculate D2E/DX2 analytically ! ! D19 D(11,5,12,45) -151.2391 calculate D2E/DX2 analytically ! ! D20 D(5,6,10,7) 0.1745 calculate D2E/DX2 analytically ! ! D21 D(5,6,10,32) 179.7575 calculate D2E/DX2 analytically ! ! D22 D(11,7,10,6) -0.0406 calculate D2E/DX2 analytically ! ! D23 D(11,7,10,32) -179.6157 calculate D2E/DX2 analytically ! ! D24 D(10,7,11,5) -0.118 calculate D2E/DX2 analytically ! ! D25 D(10,7,11,33) 179.2228 calculate D2E/DX2 analytically ! ! D26 D(18,8,16,1) -0.2367 calculate D2E/DX2 analytically ! ! D27 D(18,8,16,14) -178.8101 calculate D2E/DX2 analytically ! ! D28 D(16,8,18,17) 0.5085 calculate D2E/DX2 analytically ! ! D29 D(16,8,18,20) 179.7399 calculate D2E/DX2 analytically ! ! D30 D(5,12,13,4) 55.0573 calculate D2E/DX2 analytically ! ! D31 D(5,12,13,14) 175.7324 calculate D2E/DX2 analytically ! ! D32 D(5,12,13,26) -62.5384 calculate D2E/DX2 analytically ! ! D33 D(44,12,13,4) 177.1918 calculate D2E/DX2 analytically ! ! D34 D(44,12,13,14) -62.1331 calculate D2E/DX2 analytically ! ! D35 D(44,12,13,26) 59.596 calculate D2E/DX2 analytically ! ! D36 D(45,12,13,4) -63.7188 calculate D2E/DX2 analytically ! ! D37 D(45,12,13,14) 56.9563 calculate D2E/DX2 analytically ! ! D38 D(45,12,13,26) 178.6854 calculate D2E/DX2 analytically ! ! D39 D(4,13,14,15) -62.6762 calculate D2E/DX2 analytically ! ! D40 D(4,13,14,16) 60.3482 calculate D2E/DX2 analytically ! ! D41 D(4,13,14,35) 178.0539 calculate D2E/DX2 analytically ! ! D42 D(12,13,14,15) 177.0155 calculate D2E/DX2 analytically ! ! D43 D(12,13,14,16) -59.9601 calculate D2E/DX2 analytically ! ! D44 D(12,13,14,35) 57.7456 calculate D2E/DX2 analytically ! ! D45 D(26,13,14,15) 55.5637 calculate D2E/DX2 analytically ! ! D46 D(26,13,14,16) 178.5881 calculate D2E/DX2 analytically ! ! D47 D(26,13,14,35) -63.7063 calculate D2E/DX2 analytically ! ! D48 D(4,13,26,27) -0.9397 calculate D2E/DX2 analytically ! ! D49 D(4,13,26,31) 179.6078 calculate D2E/DX2 analytically ! ! D50 D(12,13,26,27) 118.2793 calculate D2E/DX2 analytically ! ! D51 D(12,13,26,31) -61.1731 calculate D2E/DX2 analytically ! ! D52 D(14,13,26,27) -121.1354 calculate D2E/DX2 analytically ! ! D53 D(14,13,26,31) 59.4122 calculate D2E/DX2 analytically ! ! D54 D(13,14,15,46) 59.2668 calculate D2E/DX2 analytically ! ! D55 D(13,14,15,47) 179.136 calculate D2E/DX2 analytically ! ! D56 D(13,14,15,48) -61.5081 calculate D2E/DX2 analytically ! ! D57 D(16,14,15,46) -64.4547 calculate D2E/DX2 analytically ! ! D58 D(16,14,15,47) 55.4145 calculate D2E/DX2 analytically ! ! D59 D(16,14,15,48) 174.7703 calculate D2E/DX2 analytically ! ! D60 D(35,14,15,46) 178.0809 calculate D2E/DX2 analytically ! ! D61 D(35,14,15,47) -62.05 calculate D2E/DX2 analytically ! ! D62 D(35,14,15,48) 57.3059 calculate D2E/DX2 analytically ! ! D63 D(13,14,16,1) 133.0901 calculate D2E/DX2 analytically ! ! D64 D(13,14,16,8) -48.4609 calculate D2E/DX2 analytically ! ! D65 D(15,14,16,1) -102.3277 calculate D2E/DX2 analytically ! ! D66 D(15,14,16,8) 76.1212 calculate D2E/DX2 analytically ! ! D67 D(35,14,16,1) 15.5023 calculate D2E/DX2 analytically ! ! D68 D(35,14,16,8) -166.0488 calculate D2E/DX2 analytically ! ! D69 D(1,17,18,8) -0.541 calculate D2E/DX2 analytically ! ! D70 D(1,17,18,20) -179.7121 calculate D2E/DX2 analytically ! ! D71 D(36,17,18,8) 178.5371 calculate D2E/DX2 analytically ! ! D72 D(36,17,18,20) -0.6339 calculate D2E/DX2 analytically ! ! D73 D(8,18,20,21) 168.7176 calculate D2E/DX2 analytically ! ! D74 D(8,18,20,25) -11.47 calculate D2E/DX2 analytically ! ! D75 D(17,18,20,21) -12.1557 calculate D2E/DX2 analytically ! ! D76 D(17,18,20,25) 167.6567 calculate D2E/DX2 analytically ! ! D77 D(18,20,21,22) 179.4561 calculate D2E/DX2 analytically ! ! D78 D(18,20,21,37) -1.1897 calculate D2E/DX2 analytically ! ! D79 D(25,20,21,22) -0.3593 calculate D2E/DX2 analytically ! ! D80 D(25,20,21,37) 178.9948 calculate D2E/DX2 analytically ! ! D81 D(18,20,25,24) -179.5439 calculate D2E/DX2 analytically ! ! D82 D(18,20,25,40) 0.0361 calculate D2E/DX2 analytically ! ! D83 D(21,20,25,24) 0.2734 calculate D2E/DX2 analytically ! ! D84 D(21,20,25,40) 179.8534 calculate D2E/DX2 analytically ! ! D85 D(20,21,22,23) 0.2199 calculate D2E/DX2 analytically ! ! D86 D(20,21,22,38) 179.8582 calculate D2E/DX2 analytically ! ! D87 D(37,21,22,23) -179.1451 calculate D2E/DX2 analytically ! ! D88 D(37,21,22,38) 0.4932 calculate D2E/DX2 analytically ! ! D89 D(21,22,23,19) 179.9172 calculate D2E/DX2 analytically ! ! D90 D(21,22,23,24) 0.0114 calculate D2E/DX2 analytically ! ! D91 D(38,22,23,19) 0.2783 calculate D2E/DX2 analytically ! ! D92 D(38,22,23,24) -179.6275 calculate D2E/DX2 analytically ! ! D93 D(19,23,24,25) 179.9984 calculate D2E/DX2 analytically ! ! D94 D(19,23,24,39) 0.1312 calculate D2E/DX2 analytically ! ! D95 D(22,23,24,25) -0.0959 calculate D2E/DX2 analytically ! ! D96 D(22,23,24,39) -179.9631 calculate D2E/DX2 analytically ! ! D97 D(23,24,25,20) -0.0495 calculate D2E/DX2 analytically ! ! D98 D(23,24,25,40) -179.6294 calculate D2E/DX2 analytically ! ! D99 D(39,24,25,20) 179.8175 calculate D2E/DX2 analytically ! ! D100 D(39,24,25,40) 0.2376 calculate D2E/DX2 analytically ! ! D101 D(13,26,27,28) -179.5247 calculate D2E/DX2 analytically ! ! D102 D(13,26,27,41) 0.6327 calculate D2E/DX2 analytically ! ! D103 D(31,26,27,28) -0.037 calculate D2E/DX2 analytically ! ! D104 D(31,26,27,41) -179.8796 calculate D2E/DX2 analytically ! ! D105 D(13,26,31,2) -0.3597 calculate D2E/DX2 analytically ! ! D106 D(13,26,31,30) 179.6061 calculate D2E/DX2 analytically ! ! D107 D(27,26,31,2) -179.8319 calculate D2E/DX2 analytically ! ! D108 D(27,26,31,30) 0.1339 calculate D2E/DX2 analytically ! ! D109 D(26,27,28,3) 179.9401 calculate D2E/DX2 analytically ! ! D110 D(26,27,28,29) -0.0704 calculate D2E/DX2 analytically ! ! D111 D(41,27,28,3) -0.218 calculate D2E/DX2 analytically ! ! D112 D(41,27,28,29) 179.7715 calculate D2E/DX2 analytically ! ! D113 D(3,28,29,30) -179.9267 calculate D2E/DX2 analytically ! ! D114 D(3,28,29,42) 0.0697 calculate D2E/DX2 analytically ! ! D115 D(27,28,29,30) 0.0839 calculate D2E/DX2 analytically ! ! D116 D(27,28,29,42) -179.9197 calculate D2E/DX2 analytically ! ! D117 D(28,29,30,31) 0.0106 calculate D2E/DX2 analytically ! ! D118 D(28,29,30,43) -179.9611 calculate D2E/DX2 analytically ! ! D119 D(42,29,30,31) -179.9858 calculate D2E/DX2 analytically ! ! D120 D(42,29,30,43) 0.0425 calculate D2E/DX2 analytically ! ! D121 D(29,30,31,2) 179.8441 calculate D2E/DX2 analytically ! ! D122 D(29,30,31,26) -0.1223 calculate D2E/DX2 analytically ! ! D123 D(43,30,31,2) -0.1837 calculate D2E/DX2 analytically ! ! D124 D(43,30,31,26) 179.8498 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 -2.934519 8.080746 6.767543 2 9 0 -1.989548 10.803297 2.725266 3 9 0 2.430626 9.268429 -0.051316 4 8 0 1.111604 8.452832 4.497532 5 7 0 1.109162 11.303341 5.050015 6 7 0 2.130357 11.116274 5.929496 7 7 0 2.616337 12.806315 4.510478 8 7 0 -0.482298 7.376169 6.522867 9 7 0 3.724077 4.025326 11.954333 10 6 0 3.006091 12.036310 5.564085 11 6 0 1.420863 12.317058 4.217267 12 6 0 -0.094052 10.483430 5.100342 13 6 0 -0.037859 9.220763 4.182305 14 6 0 -1.342536 8.367729 4.409709 15 6 0 -1.405178 7.134593 3.485293 16 6 0 -1.453166 7.927521 5.850727 17 6 0 -2.151928 7.347975 8.117889 18 6 0 -0.849753 7.042714 7.815477 19 6 0 2.953546 4.535799 11.258531 20 6 0 0.129114 6.403641 8.712140 21 6 0 -0.125038 6.264809 10.087253 22 6 0 0.794127 5.652952 10.924355 23 6 0 2.002046 5.165670 10.399634 24 6 0 2.270758 5.301873 9.029753 25 6 0 1.342208 5.914686 8.200955 26 6 0 0.090281 9.636730 2.712516 27 6 0 1.212701 9.261808 1.966704 28 6 0 1.323183 9.650993 0.643044 29 6 0 0.362334 10.408329 -0.003954 30 6 0 -0.760923 10.789871 0.724900 31 6 0 -0.870761 10.402305 2.049492 32 1 0 3.948874 12.159649 6.075434 33 1 0 0.761897 12.665184 3.437555 34 1 0 0.924680 7.980193 5.331197 35 1 0 -2.198054 9.007292 4.189329 36 1 0 -2.694512 7.177101 9.033587 37 1 0 -1.043597 6.645753 10.515098 38 1 0 0.585225 5.555354 11.982148 39 1 0 3.200703 4.926988 8.620958 40 1 0 1.552442 6.011391 7.144523 41 1 0 1.988613 8.667185 2.426376 42 1 0 0.485571 10.691243 -1.041155 43 1 0 -1.547842 11.382010 0.275662 44 1 0 -0.945383 11.109081 4.836191 45 1 0 -0.208341 10.170314 6.136439 46 1 0 -0.546866 6.481206 3.648328 47 1 0 -2.314897 6.565687 3.686541 48 1 0 -1.419726 7.437090 2.437118 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.964399 0.000000 3 F 8.757409 5.440879 0.000000 4 O 4.654300 4.275834 4.805937 0.000000 5 N 5.448521 3.905958 5.648957 2.903558 0.000000 6 N 5.964035 5.228639 6.266962 3.190972 1.360632 7 N 7.631340 5.330407 5.775906 4.606214 2.195816 8 N 2.563140 5.332803 7.435433 2.793154 4.486059 9 N 9.364087 12.796956 13.164298 9.057136 10.367107 10 C 7.237793 5.876703 6.286896 4.191412 2.097582 11 C 6.589355 4.018512 5.341775 3.886699 1.348424 12 C 4.076850 3.055521 5.864282 2.437276 1.456884 13 C 4.046447 2.904559 4.900943 1.417869 2.530951 14 C 2.859397 3.031166 5.911747 2.457184 3.877968 15 C 3.742627 3.791902 5.636866 3.016053 5.113583 16 C 1.748839 4.280923 7.191383 2.947055 4.313099 17 C 1.724192 6.406716 9.561582 4.997833 5.974235 18 C 2.553806 6.430502 8.809149 4.104157 5.444086 19 C 8.210051 11.684705 12.271262 8.027889 9.367340 20 C 3.997498 7.725824 9.502743 4.788255 6.195056 21 C 4.712885 8.847210 10.878591 6.128761 7.230756 22 C 6.089012 10.074718 11.671124 7.017419 8.156838 23 C 6.786710 10.325289 11.235598 6.814186 8.190646 24 C 6.319386 9.389485 9.910849 5.640320 7.294192 25 C 5.003686 8.061158 8.973974 4.495631 6.246626 26 C 5.292801 2.384686 3.640278 2.372972 3.046246 27 C 6.453092 3.634006 2.357072 2.658901 3.699376 28 C 7.622545 4.078926 1.361955 4.041959 4.711417 29 C 7.882896 3.624360 2.362086 4.964751 5.186656 30 C 6.969750 2.347587 3.619846 4.816728 4.739989 31 C 5.648782 1.367168 4.074092 3.704473 3.706090 32 H 8.031037 6.951847 6.942716 4.927512 3.138266 33 H 6.765307 3.397709 5.147312 4.357724 2.138980 34 H 4.119055 4.822189 5.735753 0.976384 3.340121 35 H 2.836910 2.326497 6.282988 3.369904 4.117074 36 H 2.451353 7.310348 10.638428 6.057211 6.882052 37 H 4.436098 8.880399 11.427938 6.642404 7.496308 38 H 6.779256 10.948070 12.727791 8.043129 9.020440 39 H 7.142989 9.809632 9.728795 5.813652 7.601583 40 H 4.955519 7.418753 7.947301 3.627883 5.708608 41 H 6.589907 4.525271 2.587629 2.259376 3.821811 42 H 8.915575 4.508292 2.605268 6.006618 6.153526 43 H 7.413888 2.555498 4.516896 5.785925 5.464458 44 H 4.105800 2.374825 6.218775 3.376617 2.074756 45 H 3.492368 3.899932 6.787183 2.716250 2.049361 46 H 4.241334 4.649069 5.506490 2.712744 5.287735 47 H 3.488827 4.357435 6.617883 3.994988 6.002384 48 H 4.632652 3.426232 4.936732 3.418284 5.307580 6 7 8 9 10 6 N 0.000000 7 N 2.259653 0.000000 8 N 4.600700 6.567933 0.000000 9 N 9.440347 11.564767 7.643465 0.000000 10 C 1.321705 1.361949 5.899580 10.272616 0.000000 11 C 2.208392 1.324577 5.774963 11.572373 2.098973 12 C 2.456823 3.618003 3.439388 10.161811 3.498197 13 C 3.368501 4.473102 3.013019 10.077160 4.370613 14 C 4.682439 5.948435 2.487697 10.072158 5.805311 15 C 5.859003 7.027946 3.183854 10.377930 6.914298 16 C 4.797497 6.493054 1.303206 8.904211 6.070361 17 C 6.109591 8.095879 2.309233 7.764389 7.423447 18 C 5.388123 7.493724 1.384577 6.866927 6.698679 19 C 8.507579 10.679484 6.503786 1.156910 9.417385 20 C 5.827262 8.051986 2.472357 5.393696 7.064999 21 C 6.775726 9.022576 3.750680 4.828764 7.973283 22 C 7.522101 9.779001 4.896103 3.506370 8.623951 23 C 7.443674 9.666384 5.107601 2.585123 8.461462 24 C 6.590794 8.766979 4.262217 3.506405 7.609482 25 C 5.730376 7.920705 2.877625 4.830200 6.869925 26 C 4.086553 4.433948 4.467299 11.406293 4.731953 27 C 4.470443 4.583068 5.214142 11.553376 4.884185 28 C 5.544831 5.156098 6.557965 12.859147 5.721762 29 C 6.231607 5.586677 7.246157 13.965840 6.375174 30 C 5.962706 5.459170 6.734050 13.855485 6.257933 31 C 4.956904 4.898528 5.414748 12.644536 5.482000 32 H 2.101651 2.154744 6.535837 10.038884 1.079597 33 H 3.237527 2.147098 6.248268 12.488281 3.155000 34 H 3.412714 5.179453 1.940234 8.206311 4.564931 35 H 5.119680 6.141178 3.324122 10.962979 6.176410 36 H 6.959297 8.963910 3.352198 7.724166 8.255073 37 H 7.147537 9.348963 4.097130 5.627500 8.364843 38 H 8.363364 10.607908 5.853095 3.492012 9.436891 39 H 6.833510 8.906252 4.895402 3.492607 7.741111 40 H 5.279215 7.364853 2.527695 5.638681 6.396134 41 H 4.276679 4.676529 4.955136 10.739677 4.715028 42 H 7.174674 6.311443 8.315102 14.960116 7.196626 43 H 6.750230 6.107593 7.497314 14.775158 7.009553 44 H 3.264283 3.958856 4.122373 11.074809 4.123558 45 H 2.531239 4.191784 2.834013 9.331275 3.760599 46 H 5.818514 7.124336 3.011329 9.657226 6.866791 47 H 6.745293 7.996336 3.472758 10.548888 7.859123 48 H 6.191622 7.029737 4.192354 11.343554 7.107644 11 12 13 14 15 11 C 0.000000 12 C 2.537120 0.000000 13 C 3.422884 1.562139 0.000000 14 C 4.823962 2.551838 1.575297 0.000000 15 C 5.948129 3.942353 2.589883 1.542431 0.000000 16 C 5.495113 2.990475 2.541495 1.510812 2.495259 17 C 7.257512 4.813681 4.844114 3.930091 4.697246 18 C 6.776541 4.447648 4.313120 3.687512 4.366627 19 C 10.605494 9.087654 8.998354 8.946863 9.283072 20 C 7.539297 5.453399 5.336990 4.953211 5.496205 21 C 8.571830 6.531999 6.604065 6.175684 6.780941 22 C 9.475660 7.618497 7.673116 7.374004 7.897584 23 C 9.471103 7.794530 7.698063 7.570905 7.955749 24 C 8.549571 6.919619 6.647192 6.618169 6.900174 25 C 7.540976 5.705266 5.383704 5.253456 5.592295 26 C 3.349459 2.540195 1.532883 2.558084 3.015672 27 C 3.800383 3.608275 2.544498 3.646489 3.699250 28 C 4.460102 4.750685 3.816268 4.789634 4.674891 29 C 4.752098 5.125209 4.369809 5.152772 5.100617 30 C 4.391938 4.436566 3.865045 4.447794 4.625570 31 C 3.690131 3.149214 2.576560 3.151619 3.609026 32 H 3.141402 4.483945 5.302361 6.719547 7.786264 33 H 1.078601 2.873597 3.613627 4.882811 5.940196 34 H 4.505045 2.712435 1.945622 2.477819 3.090411 35 H 4.904272 2.726858 2.170728 1.090652 2.152051 36 H 8.157966 5.758873 5.896549 4.962426 5.696293 37 H 8.826094 6.704400 6.909881 6.350617 7.056052 38 H 10.330165 8.491561 8.640660 8.304670 8.868610 39 H 8.784842 7.356915 6.973265 7.086206 7.243115 40 H 6.953242 5.185437 4.647996 4.627357 4.837258 41 H 4.105022 3.845301 2.737942 3.888424 3.871430 42 H 5.582924 6.172288 5.451681 6.201017 6.059161 43 H 5.022327 5.118446 4.713056 5.120390 5.325659 44 H 2.727892 1.089027 2.194747 2.802611 4.222901 45 H 3.308479 1.088393 2.179301 2.741771 4.204355 46 H 6.184886 4.281493 2.837145 2.184436 1.090960 47 H 6.878651 4.720138 3.532720 2.171593 1.091670 48 H 5.920469 4.257976 2.852493 2.182467 1.091048 16 17 18 19 20 16 C 0.000000 17 C 2.442164 0.000000 18 C 2.237684 1.371240 0.000000 19 C 7.756754 6.621014 5.710020 0.000000 20 C 3.607423 2.539302 1.473295 4.236786 0.000000 21 C 4.740958 3.026537 2.508250 3.720087 1.405277 22 C 5.997140 4.407787 3.781389 2.454139 2.428924 23 C 6.344988 5.217693 4.281813 1.428213 2.808574 24 C 5.555883 4.957639 3.773934 2.453675 2.429282 25 C 4.170034 3.777592 2.495141 3.721090 1.404273 26 C 3.892556 6.283627 5.801103 10.356262 6.815414 27 C 4.896203 7.267776 6.586823 10.568999 7.405686 28 C 6.148043 8.558832 7.935273 11.895875 8.779601 29 C 6.612695 9.036129 8.598838 12.963200 9.594906 30 C 5.911544 8.272717 8.020309 12.801097 9.155719 31 C 4.573089 6.913449 6.673371 11.569254 7.834536 32 H 6.866108 8.033904 7.227558 9.272446 7.394215 33 H 5.759805 7.659544 7.305873 11.491645 8.211491 34 H 2.434509 4.198913 3.193607 7.149367 3.814344 35 H 2.116839 4.264862 4.338944 9.823790 5.714064 36 H 3.497809 1.078006 2.214721 6.620228 2.945239 37 H 4.854589 2.732787 2.735527 4.580584 2.164377 38 H 6.883062 5.063398 4.651081 2.678070 3.408897 39 H 6.191597 5.896178 4.640182 2.677855 3.409322 40 H 3.791984 4.056632 2.698953 4.589719 2.153404 41 H 4.911123 7.160847 6.303780 9.798286 6.934854 42 H 7.674301 10.100591 9.671338 13.973642 10.660082 43 H 6.559254 8.839620 8.727292 13.702427 9.938335 44 H 3.377788 5.135291 5.041887 9.982792 6.190209 45 H 2.580957 3.958444 3.607279 8.245067 4.575581 46 H 2.786354 4.827472 4.215703 8.599574 5.109320 47 H 2.698310 4.502820 4.407076 9.445209 5.590715 48 H 3.448821 5.728457 5.422835 10.264518 6.545443 21 22 23 24 25 21 C 0.000000 22 C 1.385630 0.000000 23 C 2.414576 1.404224 0.000000 24 C 2.790231 2.427593 1.402616 0.000000 25 C 2.415268 2.790305 2.414664 1.387318 0.000000 26 C 8.111903 9.154244 9.095989 7.965736 6.748621 27 C 8.758702 9.666362 9.408279 8.166225 7.077137 28 C 10.136896 11.043983 10.759648 9.494716 8.431035 29 C 10.919650 11.925938 11.764726 10.551106 9.406036 30 C 10.417975 11.525407 11.526757 10.405758 9.169623 31 C 9.070865 10.202519 10.266462 9.198239 7.929467 32 H 8.212222 8.706409 8.450123 7.653311 7.093103 33 H 9.271998 10.257905 10.307824 9.368441 8.282268 34 H 5.163770 6.059415 5.896721 4.760740 3.560359 35 H 6.826721 8.097241 8.424179 7.558447 6.179871 36 H 2.923130 4.250722 5.288630 5.307579 4.310693 37 H 1.082553 2.128468 3.388204 3.872623 3.403202 38 H 2.144394 1.082632 2.159534 3.409092 3.872927 39 H 3.873027 3.409438 2.158109 1.082797 2.146149 40 H 3.396737 3.871776 3.393101 2.138571 1.081480 41 H 8.302287 9.095496 8.708251 7.416840 6.429607 42 H 11.991982 12.986647 12.795441 11.560942 10.438674 43 H 11.156946 12.316719 12.399169 11.321832 10.052576 44 H 7.191216 8.358288 8.658139 7.851954 6.598215 45 H 5.555974 6.658501 6.935929 6.182145 4.977630 46 H 6.456355 7.444785 7.335374 6.187856 4.961446 47 H 6.771642 7.930010 8.103189 7.153697 5.846208 48 H 7.846975 8.950836 8.959327 7.851220 6.570221 26 27 28 29 30 26 C 0.000000 27 C 1.398795 0.000000 28 C 2.408934 1.384105 0.000000 29 C 2.837003 2.433337 1.383979 0.000000 30 C 2.450490 2.787875 2.376393 1.392303 0.000000 31 C 1.396176 2.376636 2.712187 2.395245 1.384491 32 H 5.706407 5.724141 6.534407 7.272507 7.258561 33 H 3.185636 3.734915 4.148455 4.134855 3.632392 34 H 3.209022 3.611828 4.992910 5.888626 5.652745 35 H 2.795290 4.078981 5.038809 5.109022 4.152734 36 H 7.332175 8.339853 9.626174 10.072849 9.264187 37 H 8.432788 9.220068 10.587283 11.259844 10.634924 38 H 10.140448 10.697693 12.078663 12.933201 12.487511 39 H 8.171051 8.186691 9.459831 10.606156 10.602623 40 H 5.909627 6.122944 7.454427 8.476447 8.330492 41 H 2.150712 1.080239 2.142649 3.403362 3.867916 42 H 3.918966 3.408697 2.149475 1.082134 2.163891 43 H 3.415802 3.869816 3.372563 2.162177 1.082444 44 H 2.783956 4.037784 4.985469 5.062429 4.127789 45 H 3.478094 4.497936 5.726486 6.171446 5.474847 46 H 3.352467 3.695359 4.751459 5.439495 5.211224 47 H 4.020561 4.761392 5.658411 5.962652 5.387939 48 H 2.682235 3.237369 3.955202 4.238258 3.821892 31 32 33 34 35 31 C 0.000000 32 H 6.521147 0.000000 33 H 3.116554 4.167829 0.000000 34 H 4.456436 5.212244 5.055840 0.000000 35 H 2.878658 7.160969 4.765149 3.479980 0.000000 36 H 7.906048 8.815386 8.566294 5.239389 5.202202 37 H 9.263263 8.662472 9.464934 5.703304 6.850182 38 H 11.147668 9.477347 11.117147 7.087329 8.966078 39 H 9.473124 7.703949 9.627830 5.032382 8.089178 40 H 7.149223 6.684827 7.657646 2.749258 5.636916 41 H 3.365815 5.418077 4.302478 3.168895 4.555421 42 H 3.387509 8.049629 4.902207 6.938982 6.115186 43 H 2.136523 8.028447 4.120557 6.576029 4.623726 44 H 2.875899 5.156857 2.700453 3.678601 2.530836 45 H 4.146777 4.609079 3.801277 2.593989 3.017087 46 H 4.246905 7.638536 6.324466 2.691553 3.065977 47 H 4.414193 8.731212 6.836119 3.898792 2.495573 48 H 3.040414 8.022579 5.752679 3.763893 2.478219 36 37 38 39 40 36 H 0.000000 37 H 2.280949 0.000000 38 H 4.699016 2.448319 0.000000 39 H 6.323514 4.955401 4.305016 0.000000 40 H 4.792084 4.301467 4.954401 2.464255 0.000000 41 H 8.234516 8.871748 10.147205 7.336967 5.431795 42 H 11.133847 12.339017 13.999775 11.573893 9.489181 43 H 9.782503 11.293026 13.249215 11.569786 9.254003 44 H 6.011493 7.223636 9.178853 8.350614 6.128130 45 H 4.851169 5.682679 7.489988 6.729553 4.627444 46 H 5.839320 6.886679 8.461169 6.417703 4.105021 47 H 5.395261 6.946353 8.845823 7.579950 5.217394 48 H 6.723546 8.125358 9.933194 8.117195 5.746831 41 42 43 44 45 41 H 0.000000 42 H 4.287157 0.000000 43 H 4.949986 2.519114 0.000000 44 H 4.514245 6.063449 4.608240 0.000000 45 H 4.566243 7.229850 6.132795 1.764981 0.000000 46 H 3.563752 6.386047 6.032803 4.794483 4.462602 47 H 4.952223 6.871240 5.951423 4.882591 4.840756 48 H 3.623538 5.130113 4.500078 4.411810 4.756358 46 47 48 46 H 0.000000 47 H 1.770460 0.000000 48 H 1.772746 1.766842 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): 0.2256566 0.0705453 0.0648344 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 3100.6860953580 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.00D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.26D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-111028.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= 41314563. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1718. Iteration 1 A*A^-1 deviation from orthogonality is 2.69D-15 for 2960 2818. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3657. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3139 1490. Error on total polarization charges = 0.02260 SCF Done: E(RB3LYP) = -1795.82749072 A.U. after 2 cycles NFock= 2 Conv=0.46D-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 0.13200534D+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= 78.3553, EpsInf= 1.7778) 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= 78.3553, EpsInf= 1.7778) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 7.80D-14 1.00D-09 XBig12= 4.48D+02 1.17D+01. AX will form 72 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 7.80D-14 1.00D-09 XBig12= 1.06D+02 1.62D+00. 144 vectors produced by pass 2 Test12= 7.80D-14 1.00D-09 XBig12= 1.83D+00 9.34D-02. 144 vectors produced by pass 3 Test12= 7.80D-14 1.00D-09 XBig12= 1.24D-02 9.53D-03. 144 vectors produced by pass 4 Test12= 7.80D-14 1.00D-09 XBig12= 3.98D-05 4.27D-04. 141 vectors produced by pass 5 Test12= 7.80D-14 1.00D-09 XBig12= 8.46D-08 2.21D-05. 76 vectors produced by pass 6 Test12= 7.80D-14 1.00D-09 XBig12= 1.42D-10 1.33D-06. 3 vectors produced by pass 7 Test12= 7.80D-14 1.00D-09 XBig12= 2.24D-13 6.35D-08. 3 vectors produced by pass 8 Test12= 7.80D-14 1.00D-09 XBig12= 6.74D-14 1.45D-08. 3 vectors produced by pass 9 Test12= 7.80D-14 1.00D-09 XBig12= 4.44D-14 9.68D-09. 3 vectors produced by pass 10 Test12= 7.80D-14 1.00D-09 XBig12= 2.07D-13 2.44D-08. 3 vectors produced by pass 11 Test12= 7.80D-14 1.00D-09 XBig12= 1.61D-13 2.10D-08. 3 vectors produced by pass 12 Test12= 7.80D-14 1.00D-09 XBig12= 2.49D-13 2.68D-08. 3 vectors produced by pass 13 Test12= 7.80D-14 1.00D-09 XBig12= 1.40D-13 1.75D-08. 3 vectors produced by pass 14 Test12= 7.80D-14 1.00D-09 XBig12= 1.17D-13 1.74D-08. 3 vectors produced by pass 15 Test12= 7.80D-14 1.00D-09 XBig12= 2.06D-13 2.48D-08. 3 vectors produced by pass 16 Test12= 7.80D-14 1.00D-09 XBig12= 9.78D-14 1.35D-08. 3 vectors produced by pass 17 Test12= 7.80D-14 1.00D-09 XBig12= 3.33D-14 8.33D-09. 3 vectors produced by pass 18 Test12= 7.80D-14 1.00D-09 XBig12= 3.45D-14 7.87D-09. 3 vectors produced by pass 19 Test12= 7.80D-14 1.00D-09 XBig12= 9.17D-14 1.42D-08. 3 vectors produced by pass 20 Test12= 7.80D-14 1.00D-09 XBig12= 4.30D-14 9.81D-09. 3 vectors produced by pass 21 Test12= 7.80D-14 1.00D-09 XBig12= 7.28D-14 1.16D-08. 3 vectors produced by pass 22 Test12= 7.80D-14 1.00D-09 XBig12= 1.30D-13 1.99D-08. 3 vectors produced by pass 23 Test12= 7.80D-14 1.00D-09 XBig12= 6.57D-14 1.32D-08. 3 vectors produced by pass 24 Test12= 7.80D-14 1.00D-09 XBig12= 6.09D-14 1.41D-08. 3 vectors produced by pass 25 Test12= 7.80D-14 1.00D-09 XBig12= 6.96D-14 1.20D-08. 3 vectors produced by pass 26 Test12= 7.80D-14 1.00D-09 XBig12= 2.15D-14 7.88D-09. 3 vectors produced by pass 27 Test12= 7.80D-14 1.00D-09 XBig12= 4.36D-14 1.07D-08. 3 vectors produced by pass 28 Test12= 7.80D-14 1.00D-09 XBig12= 1.06D-13 1.48D-08. 3 vectors produced by pass 29 Test12= 7.80D-14 1.00D-09 XBig12= 3.66D-14 7.93D-09. 3 vectors produced by pass 30 Test12= 7.80D-14 1.00D-09 XBig12= 4.65D-14 1.13D-08. 3 vectors produced by pass 31 Test12= 7.80D-14 1.00D-09 XBig12= 2.60D-14 7.96D-09. 3 vectors produced by pass 32 Test12= 7.80D-14 1.00D-09 XBig12= 2.46D-14 7.18D-09. 3 vectors produced by pass 33 Test12= 7.80D-14 1.00D-09 XBig12= 6.22D-14 1.04D-08. 3 vectors produced by pass 34 Test12= 7.80D-14 1.00D-09 XBig12= 1.37D-14 5.75D-09. 3 vectors produced by pass 35 Test12= 7.80D-14 1.00D-09 XBig12= 4.73D-14 1.16D-08. 3 vectors produced by pass 36 Test12= 7.80D-14 1.00D-09 XBig12= 2.88D-14 7.29D-09. 3 vectors produced by pass 37 Test12= 7.80D-14 1.00D-09 XBig12= 5.15D-14 9.30D-09. 3 vectors produced by pass 38 Test12= 7.80D-14 1.00D-09 XBig12= 5.13D-14 9.85D-09. 3 vectors produced by pass 39 Test12= 7.80D-14 1.00D-09 XBig12= 2.75D-14 7.01D-09. 3 vectors produced by pass 40 Test12= 7.80D-14 1.00D-09 XBig12= 2.80D-14 7.98D-09. 3 vectors produced by pass 41 Test12= 7.80D-14 1.00D-09 XBig12= 5.18D-14 1.09D-08. 3 vectors produced by pass 42 Test12= 7.80D-14 1.00D-09 XBig12= 3.03D-14 8.14D-09. 3 vectors produced by pass 43 Test12= 7.80D-14 1.00D-09 XBig12= 9.55D-14 1.55D-08. 3 vectors produced by pass 44 Test12= 7.80D-14 1.00D-09 XBig12= 4.82D-14 1.02D-08. 3 vectors produced by pass 45 Test12= 7.80D-14 1.00D-09 XBig12= 4.66D-14 1.09D-08. 3 vectors produced by pass 46 Test12= 7.80D-14 1.00D-09 XBig12= 7.32D-14 1.25D-08. 3 vectors produced by pass 47 Test12= 7.80D-14 1.00D-09 XBig12= 4.17D-14 1.21D-08. 2 vectors produced by pass 48 Test12= 7.80D-14 1.00D-09 XBig12= 3.85D-14 1.11D-08. 2 vectors produced by pass 49 Test12= 7.80D-14 1.00D-09 XBig12= 7.40D-16 1.12D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 1067 with 147 vectors. Isotropic polarizability for W= 0.000000 437.04 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 -- -88.90376 -24.70877 -24.70224 -19.13420 -14.41438 Alpha occ. eigenvalues -- -14.35122 -14.34005 -14.32981 -14.32032 -10.27846 Alpha occ. eigenvalues -- -10.27453 -10.27344 -10.26312 -10.24989 -10.23574 Alpha occ. eigenvalues -- -10.23337 -10.23092 -10.23007 -10.22973 -10.22183 Alpha occ. eigenvalues -- -10.21830 -10.21660 -10.21505 -10.20755 -10.20721 Alpha occ. eigenvalues -- -10.20367 -10.20226 -10.20007 -10.19956 -10.19757 Alpha occ. eigenvalues -- -10.17384 -7.98989 -5.95252 -5.94880 -5.94627 Alpha occ. eigenvalues -- -1.24554 -1.23901 -1.09481 -1.04995 -0.99356 Alpha occ. eigenvalues -- -0.93190 -0.92032 -0.89401 -0.89200 -0.85989 Alpha occ. eigenvalues -- -0.83717 -0.82315 -0.81310 -0.79068 -0.77783 Alpha occ. eigenvalues -- -0.77224 -0.75533 -0.74314 -0.68833 -0.67361 Alpha occ. eigenvalues -- -0.65754 -0.64853 -0.64093 -0.64040 -0.62083 Alpha occ. eigenvalues -- -0.60984 -0.60388 -0.57515 -0.57348 -0.55932 Alpha occ. eigenvalues -- -0.55271 -0.54998 -0.53516 -0.53009 -0.51136 Alpha occ. eigenvalues -- -0.50345 -0.49452 -0.49333 -0.48493 -0.48133 Alpha occ. eigenvalues -- -0.47552 -0.47201 -0.46323 -0.45654 -0.45563 Alpha occ. eigenvalues -- -0.44867 -0.44658 -0.44490 -0.44089 -0.43789 Alpha occ. eigenvalues -- -0.43057 -0.41956 -0.41672 -0.41556 -0.40373 Alpha occ. eigenvalues -- -0.39750 -0.39234 -0.39091 -0.38453 -0.38080 Alpha occ. eigenvalues -- -0.37609 -0.37442 -0.36749 -0.36628 -0.35530 Alpha occ. eigenvalues -- -0.35237 -0.34865 -0.31612 -0.31179 -0.30481 Alpha occ. eigenvalues -- -0.30076 -0.29971 -0.29807 -0.28409 -0.28164 Alpha occ. eigenvalues -- -0.27738 -0.26198 -0.24460 Alpha virt. eigenvalues -- -0.08119 -0.05183 -0.04265 -0.03310 -0.02484 Alpha virt. eigenvalues -- -0.01860 -0.01209 -0.00850 -0.00027 0.00399 Alpha virt. eigenvalues -- 0.00760 0.00809 0.01032 0.01099 0.01404 Alpha virt. eigenvalues -- 0.02102 0.02217 0.02359 0.02595 0.02804 Alpha virt. eigenvalues -- 0.03080 0.03454 0.04058 0.04288 0.04517 Alpha virt. eigenvalues -- 0.05103 0.05299 0.05414 0.05615 0.06057 Alpha virt. eigenvalues -- 0.06270 0.06419 0.07010 0.07243 0.07320 Alpha virt. eigenvalues -- 0.07709 0.07955 0.08225 0.08371 0.08850 Alpha virt. eigenvalues -- 0.09085 0.09273 0.09834 0.09898 0.10099 Alpha virt. eigenvalues -- 0.10343 0.10446 0.10633 0.10789 0.11086 Alpha virt. eigenvalues -- 0.11317 0.11615 0.11850 0.12037 0.12217 Alpha virt. eigenvalues -- 0.12490 0.12654 0.12732 0.12802 0.13055 Alpha virt. eigenvalues -- 0.13121 0.13268 0.13455 0.13571 0.13773 Alpha virt. eigenvalues -- 0.13984 0.14169 0.14401 0.14537 0.14838 Alpha virt. eigenvalues -- 0.14969 0.15187 0.15442 0.15569 0.15869 Alpha virt. eigenvalues -- 0.15952 0.16241 0.16370 0.16582 0.16780 Alpha virt. eigenvalues -- 0.17078 0.17309 0.17433 0.17760 0.18049 Alpha virt. eigenvalues -- 0.18334 0.18530 0.18624 0.18748 0.18927 Alpha virt. eigenvalues -- 0.19085 0.19436 0.19676 0.19878 0.20246 Alpha virt. eigenvalues -- 0.20496 0.20520 0.20877 0.21010 0.21146 Alpha virt. eigenvalues -- 0.21793 0.22056 0.22166 0.22467 0.22546 Alpha virt. eigenvalues -- 0.23006 0.23190 0.23362 0.23488 0.23666 Alpha virt. eigenvalues -- 0.24183 0.24393 0.24501 0.24591 0.24875 Alpha virt. eigenvalues -- 0.24992 0.25314 0.25529 0.25724 0.25804 Alpha virt. eigenvalues -- 0.26218 0.26282 0.26357 0.26727 0.26893 Alpha virt. eigenvalues -- 0.27038 0.27099 0.27495 0.27558 0.27867 Alpha virt. eigenvalues -- 0.28048 0.28223 0.28389 0.28888 0.29188 Alpha virt. eigenvalues -- 0.29420 0.29444 0.29727 0.30092 0.30301 Alpha virt. eigenvalues -- 0.30838 0.30965 0.31064 0.31404 0.31407 Alpha virt. eigenvalues -- 0.31697 0.31957 0.32334 0.32564 0.32911 Alpha virt. eigenvalues -- 0.33268 0.33360 0.33678 0.33745 0.34390 Alpha virt. eigenvalues -- 0.34575 0.35027 0.35234 0.35453 0.35732 Alpha virt. eigenvalues -- 0.36152 0.36429 0.36679 0.36703 0.37244 Alpha virt. eigenvalues -- 0.37873 0.38211 0.38300 0.38859 0.39249 Alpha virt. eigenvalues -- 0.39563 0.40154 0.40360 0.41008 0.41239 Alpha virt. eigenvalues -- 0.41397 0.41896 0.42464 0.42792 0.43054 Alpha virt. eigenvalues -- 0.43493 0.44194 0.44639 0.44892 0.45465 Alpha virt. eigenvalues -- 0.45623 0.46053 0.46310 0.46987 0.47789 Alpha virt. eigenvalues -- 0.48025 0.49015 0.49151 0.50266 0.50325 Alpha virt. eigenvalues -- 0.51229 0.52089 0.52527 0.53426 0.53865 Alpha virt. eigenvalues -- 0.54139 0.54605 0.54910 0.55140 0.55862 Alpha virt. eigenvalues -- 0.57027 0.57204 0.57381 0.57749 0.58381 Alpha virt. eigenvalues -- 0.58623 0.58866 0.59178 0.59580 0.60209 Alpha virt. eigenvalues -- 0.60359 0.60674 0.61366 0.61644 0.62080 Alpha virt. eigenvalues -- 0.62627 0.63059 0.63239 0.63504 0.63971 Alpha virt. eigenvalues -- 0.64449 0.64661 0.65223 0.65721 0.65841 Alpha virt. eigenvalues -- 0.66040 0.66750 0.67009 0.67427 0.68229 Alpha virt. eigenvalues -- 0.68884 0.69037 0.69319 0.70043 0.70278 Alpha virt. eigenvalues -- 0.70763 0.71277 0.71849 0.72292 0.72509 Alpha virt. eigenvalues -- 0.72847 0.73484 0.74136 0.74579 0.74906 Alpha virt. eigenvalues -- 0.75560 0.76283 0.76438 0.77051 0.77164 Alpha virt. eigenvalues -- 0.77353 0.78000 0.78148 0.78598 0.79334 Alpha virt. eigenvalues -- 0.79820 0.80633 0.80974 0.81416 0.81697 Alpha virt. eigenvalues -- 0.82026 0.82806 0.83410 0.83748 0.84939 Alpha virt. eigenvalues -- 0.85164 0.85554 0.86237 0.86763 0.87484 Alpha virt. eigenvalues -- 0.88067 0.88351 0.88449 0.88667 0.89135 Alpha virt. eigenvalues -- 0.89451 0.89760 0.90530 0.90863 0.91272 Alpha virt. eigenvalues -- 0.91850 0.92035 0.92713 0.93459 0.94153 Alpha virt. eigenvalues -- 0.94437 0.95296 0.95596 0.95807 0.96189 Alpha virt. eigenvalues -- 0.96433 0.97576 0.97648 0.97822 0.98509 Alpha virt. eigenvalues -- 0.99571 0.99783 0.99905 1.00209 1.00646 Alpha virt. eigenvalues -- 1.01308 1.01987 1.02680 1.03012 1.03762 Alpha virt. eigenvalues -- 1.04202 1.04246 1.05118 1.05530 1.05856 Alpha virt. eigenvalues -- 1.06333 1.06802 1.07330 1.07492 1.08167 Alpha virt. eigenvalues -- 1.09140 1.09573 1.11091 1.11686 1.12677 Alpha virt. eigenvalues -- 1.12963 1.13623 1.13789 1.14913 1.15866 Alpha virt. eigenvalues -- 1.17352 1.17883 1.18512 1.19270 1.22107 Alpha virt. eigenvalues -- 1.23202 1.24321 1.25283 1.26664 1.27351 Alpha virt. eigenvalues -- 1.27654 1.28040 1.28782 1.29459 1.30150 Alpha virt. eigenvalues -- 1.30889 1.31641 1.32607 1.33532 1.34323 Alpha virt. eigenvalues -- 1.34552 1.36058 1.36381 1.39047 1.40416 Alpha virt. eigenvalues -- 1.41143 1.42069 1.43095 1.43881 1.44191 Alpha virt. eigenvalues -- 1.45103 1.45528 1.46498 1.47219 1.48191 Alpha virt. eigenvalues -- 1.48616 1.49585 1.50439 1.50874 1.51201 Alpha virt. eigenvalues -- 1.51281 1.51670 1.51878 1.53521 1.53655 Alpha virt. eigenvalues -- 1.54446 1.55113 1.55477 1.55837 1.57041 Alpha virt. eigenvalues -- 1.57435 1.57657 1.58045 1.59315 1.60000 Alpha virt. eigenvalues -- 1.60615 1.61410 1.61757 1.62276 1.62752 Alpha virt. eigenvalues -- 1.63113 1.63749 1.64594 1.66077 1.66753 Alpha virt. eigenvalues -- 1.67335 1.67654 1.68465 1.68749 1.69138 Alpha virt. eigenvalues -- 1.69741 1.70035 1.70289 1.71546 1.71961 Alpha virt. eigenvalues -- 1.72681 1.73185 1.73920 1.74317 1.74747 Alpha virt. eigenvalues -- 1.75739 1.76184 1.76382 1.77080 1.77384 Alpha virt. eigenvalues -- 1.78442 1.79426 1.79726 1.80869 1.81380 Alpha virt. eigenvalues -- 1.82215 1.83422 1.84909 1.86445 1.87502 Alpha virt. eigenvalues -- 1.88533 1.88799 1.90485 1.90978 1.91180 Alpha virt. eigenvalues -- 1.91616 1.91858 1.92724 1.93117 1.94620 Alpha virt. eigenvalues -- 1.94846 1.95560 1.96223 1.96550 1.96764 Alpha virt. eigenvalues -- 1.97940 1.98168 1.98478 1.99685 2.00478 Alpha virt. eigenvalues -- 2.01543 2.02428 2.04831 2.05151 2.05608 Alpha virt. eigenvalues -- 2.05824 2.07407 2.07919 2.08186 2.08865 Alpha virt. eigenvalues -- 2.09129 2.09485 2.09514 2.10651 2.11902 Alpha virt. eigenvalues -- 2.12734 2.13379 2.14131 2.14501 2.15585 Alpha virt. eigenvalues -- 2.17761 2.18331 2.20464 2.20487 2.21935 Alpha virt. eigenvalues -- 2.22454 2.25162 2.26501 2.27027 2.27945 Alpha virt. eigenvalues -- 2.28769 2.29682 2.31030 2.31605 2.33279 Alpha virt. eigenvalues -- 2.34012 2.34911 2.35465 2.36407 2.38198 Alpha virt. eigenvalues -- 2.39683 2.40966 2.41585 2.43126 2.44523 Alpha virt. eigenvalues -- 2.44958 2.45635 2.45892 2.46294 2.47100 Alpha virt. eigenvalues -- 2.50784 2.53059 2.53992 2.56038 2.56993 Alpha virt. eigenvalues -- 2.59032 2.60186 2.61058 2.61230 2.61327 Alpha virt. eigenvalues -- 2.62336 2.63243 2.63426 2.63726 2.64539 Alpha virt. eigenvalues -- 2.65693 2.66171 2.67722 2.67761 2.68737 Alpha virt. eigenvalues -- 2.69507 2.70232 2.71061 2.71440 2.72435 Alpha virt. eigenvalues -- 2.73458 2.74087 2.75000 2.75668 2.76137 Alpha virt. eigenvalues -- 2.76759 2.76995 2.77345 2.78110 2.78824 Alpha virt. eigenvalues -- 2.80431 2.80641 2.81072 2.81808 2.82045 Alpha virt. eigenvalues -- 2.82728 2.82895 2.84310 2.84807 2.85288 Alpha virt. eigenvalues -- 2.86642 2.88163 2.89206 2.90137 2.90506 Alpha virt. eigenvalues -- 2.90850 2.92128 2.92596 2.92934 2.94203 Alpha virt. eigenvalues -- 2.95168 2.96007 2.96773 2.97359 2.98698 Alpha virt. eigenvalues -- 3.00385 3.01168 3.01753 3.02578 3.05267 Alpha virt. eigenvalues -- 3.06238 3.06653 3.07659 3.08120 3.09376 Alpha virt. eigenvalues -- 3.10709 3.13229 3.13593 3.13748 3.16793 Alpha virt. eigenvalues -- 3.17755 3.19156 3.19551 3.20006 3.20773 Alpha virt. eigenvalues -- 3.23182 3.24022 3.25914 3.27072 3.30461 Alpha virt. eigenvalues -- 3.34670 3.36510 3.37666 3.40868 3.42509 Alpha virt. eigenvalues -- 3.43470 3.47316 3.49838 3.52453 3.53626 Alpha virt. eigenvalues -- 3.54339 3.55244 3.57135 3.57866 3.61267 Alpha virt. eigenvalues -- 3.65978 3.67771 3.68944 3.69920 3.74371 Alpha virt. eigenvalues -- 3.77845 3.79137 3.80043 3.80804 3.82118 Alpha virt. eigenvalues -- 3.83048 3.84329 3.85707 3.87888 3.91011 Alpha virt. eigenvalues -- 3.92029 3.94401 3.95260 3.96750 3.97138 Alpha virt. eigenvalues -- 3.97823 3.98914 4.00625 4.01115 4.03363 Alpha virt. eigenvalues -- 4.04871 4.06003 4.07637 4.08960 4.12295 Alpha virt. eigenvalues -- 4.12587 4.15326 4.17002 4.19478 4.20355 Alpha virt. eigenvalues -- 4.22924 4.25396 4.36046 4.47206 4.47796 Alpha virt. eigenvalues -- 4.59960 4.61060 4.64650 4.80488 4.82379 Alpha virt. eigenvalues -- 4.84383 4.85868 4.88305 5.07525 5.09339 Alpha virt. eigenvalues -- 5.21338 5.43646 5.52607 5.72979 6.34023 Alpha virt. eigenvalues -- 6.39038 6.44739 6.52141 6.70538 6.80536 Alpha virt. eigenvalues -- 8.04566 17.30549 17.49400 17.54147 23.55906 Alpha virt. eigenvalues -- 23.58942 23.75527 23.76561 23.85169 23.85901 Alpha virt. eigenvalues -- 23.88228 23.90293 23.92356 23.93396 23.93764 Alpha virt. eigenvalues -- 23.94549 23.99640 24.00742 24.01304 24.04982 Alpha virt. eigenvalues -- 24.08145 24.08573 24.09426 24.15926 24.17133 Alpha virt. eigenvalues -- 24.44989 35.48319 35.53680 35.64511 35.68066 Alpha virt. eigenvalues -- 35.87985 50.01676 66.80007 66.83498 189.22824 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 19.183304 0.000419 0.000005 -0.035349 -0.022943 0.009465 2 F 0.000419 8.992477 0.000133 -0.001305 -0.004270 0.000163 3 F 0.000005 0.000133 9.157349 0.000531 0.000432 0.000072 4 O -0.035349 -0.001305 0.000531 7.894066 -0.003839 0.012686 5 N -0.022943 -0.004270 0.000432 -0.003839 7.298625 0.092248 6 N 0.009465 0.000163 0.000072 0.012686 0.092248 7.052146 7 N -0.001004 -0.000235 0.000330 -0.002581 0.035460 -0.026255 8 N -0.064871 -0.000326 -0.000023 0.071080 -0.002067 -0.012769 9 N 0.000046 0.000000 0.000000 -0.000000 -0.000000 0.000000 10 C 0.004300 -0.002329 0.000503 -0.001951 -0.081692 0.213464 11 C 0.013816 0.006693 -0.005966 -0.002196 -0.068680 -0.141533 12 C 0.082292 -0.113573 -0.002612 -0.108125 -0.592657 -0.658150 13 C 0.089118 -0.037812 -0.015782 0.424333 -0.100862 0.221328 14 C -0.097146 -0.034986 0.001947 0.254222 0.028071 -0.072935 15 C -0.196671 0.006930 -0.002567 -0.008741 -0.013697 -0.008613 16 C -2.323550 -0.032747 0.000395 -0.070886 -0.079202 -0.027586 17 C -4.150805 -0.000334 -0.000003 -0.012676 0.029088 -0.016394 18 C 3.810741 -0.000266 0.000030 -0.001259 0.034209 0.052647 19 C -0.022477 -0.000000 -0.000000 -0.000030 0.000091 -0.000139 20 C 0.280280 -0.000061 -0.000001 0.002922 0.009653 0.001204 21 C -0.413953 -0.000020 0.000000 -0.008713 0.004252 0.002710 22 C -0.152603 -0.000001 -0.000000 -0.000778 0.000666 0.000537 23 C -0.030200 -0.000001 -0.000000 -0.003353 -0.000752 -0.000573 24 C -0.012502 -0.000000 0.000001 0.009040 0.001104 -0.004547 25 C 0.624167 0.000014 -0.000007 -0.005555 -0.019856 0.002858 26 C -0.043628 -0.199811 -0.077040 -0.728483 -0.055414 0.270956 27 C 0.042899 0.074203 -0.215004 0.179980 0.368734 0.118529 28 C -0.004499 -0.007091 0.614546 0.165969 0.096527 -0.025662 29 C 0.004528 0.054100 -0.258923 0.016404 0.039028 0.045860 30 C -0.019232 -0.070385 0.041572 0.000539 -0.015674 -0.092119 31 C 0.065675 0.543520 -0.006156 -0.155241 -0.050629 0.111975 32 H 0.000184 -0.000042 -0.000019 0.000101 0.009529 -0.066877 33 H 0.003039 -0.004684 -0.000716 -0.000158 -0.083934 -0.017391 34 H 0.031613 -0.001977 0.001104 0.108864 -0.027731 0.052083 35 H -0.027806 -0.010654 0.000134 0.029556 0.000942 -0.007559 36 H -0.186893 0.000009 0.000000 -0.000398 -0.000349 0.000182 37 H 0.042753 -0.000002 0.000000 -0.000128 -0.000049 0.000039 38 H -0.001670 0.000000 0.000000 0.000028 0.000014 0.000007 39 H -0.000048 -0.000000 -0.000000 0.000058 0.000138 0.000179 40 H 0.001683 0.000057 0.000006 0.005091 -0.000510 -0.004298 41 H -0.000371 0.000866 -0.027171 0.009277 0.002285 -0.010687 42 H -0.000031 0.001308 -0.023648 -0.000134 0.000200 0.000392 43 H 0.000189 -0.015640 0.001653 -0.000233 -0.001683 -0.000745 44 H -0.023984 -0.017759 -0.000002 0.010237 -0.081444 0.005464 45 H -0.089985 -0.001514 -0.000102 -0.004817 0.037106 -0.004447 46 H 0.011900 -0.002047 -0.000036 0.006187 -0.003674 0.001843 47 H -0.029230 0.002485 -0.000107 0.002110 0.000823 -0.000374 48 H -0.015776 -0.002902 -0.000468 0.000401 0.001525 -0.000872 7 8 9 10 11 12 1 S -0.001004 -0.064871 0.000046 0.004300 0.013816 0.082292 2 F -0.000235 -0.000326 0.000000 -0.002329 0.006693 -0.113573 3 F 0.000330 -0.000023 0.000000 0.000503 -0.005966 -0.002612 4 O -0.002581 0.071080 -0.000000 -0.001951 -0.002196 -0.108125 5 N 0.035460 -0.002067 -0.000000 -0.081692 -0.068680 -0.592657 6 N -0.026255 -0.012769 0.000000 0.213464 -0.141533 -0.658150 7 N 6.711554 0.000725 -0.000000 0.288508 0.284823 0.070638 8 N 0.000725 7.323605 -0.000004 -0.006247 0.005570 0.566512 9 N -0.000000 -0.000004 6.990141 0.000000 0.000000 -0.000001 10 C 0.288508 -0.006247 0.000000 5.461524 -0.221198 -0.152830 11 C 0.284823 0.005570 0.000000 -0.221198 6.309055 -0.363596 12 C 0.070638 0.566512 -0.000001 -0.152830 -0.363596 18.934541 13 C 0.013224 -0.695647 -0.000006 0.102637 -0.243108 -6.321756 14 C 0.010685 -0.258286 0.000031 0.012751 -0.009123 2.136419 15 C 0.002487 0.232520 -0.000001 -0.001470 -0.036480 -0.211633 16 C -0.000334 -0.114804 -0.000257 -0.022406 0.053944 1.942124 17 C 0.000926 0.256559 0.000061 -0.007328 -0.010740 0.195029 18 C -0.001002 -0.211041 -0.006558 0.011187 0.013541 -0.880552 19 C 0.000004 -0.002667 -0.741868 -0.000129 -0.000102 0.000888 20 C 0.000018 -0.360836 0.041204 0.003210 -0.001784 0.066084 21 C -0.000017 -0.151690 0.027956 0.000179 -0.000384 -0.033301 22 C -0.000010 -0.060024 -0.023968 0.000684 -0.000331 -0.001120 23 C 0.000009 0.019541 0.938436 -0.000360 0.000033 0.004618 24 C -0.000024 0.086290 0.002676 -0.003104 0.002770 -0.001420 25 C -0.000348 0.287542 0.024696 -0.000122 0.007144 -0.014295 26 C -0.025868 -0.266854 -0.000001 0.047256 -0.115615 -3.484532 27 C -0.003756 -0.060085 0.000000 0.038856 0.033216 -3.511043 28 C 0.024267 0.018650 0.000000 0.020142 -0.126998 0.130880 29 C -0.016710 -0.006416 0.000000 -0.003199 0.020560 -0.427080 30 C 0.008298 -0.001553 -0.000000 0.007659 0.140674 -0.455667 31 C -0.038151 -0.106181 0.000000 -0.097185 0.107083 -0.410483 32 H -0.068769 -0.000412 0.000000 0.437701 0.015619 -0.008072 33 H -0.064385 0.000856 0.000000 0.035096 0.452477 0.045066 34 H -0.001772 0.004146 0.000031 -0.014392 0.028365 -0.111948 35 H 0.000747 0.027970 0.000001 -0.002280 0.000836 0.144280 36 H 0.000020 0.013473 -0.000025 0.000040 -0.000623 -0.010519 37 H -0.000009 0.001666 -0.000151 -0.000027 0.000171 0.000640 38 H -0.000000 -0.000549 0.000598 0.000001 -0.000000 -0.000129 39 H 0.000002 -0.001176 0.001445 -0.000023 0.000041 0.000820 40 H -0.000058 0.016857 -0.000897 0.001380 -0.001260 -0.011347 41 H 0.001180 -0.005192 -0.000000 -0.003986 -0.000849 -0.000602 42 H -0.000183 -0.000002 0.000000 0.000006 0.000521 -0.001860 43 H -0.000058 -0.000101 -0.000000 -0.000133 0.003513 -0.006381 44 H 0.002507 -0.000381 -0.000000 -0.021461 -0.024922 0.399957 45 H 0.006438 0.002351 -0.000002 -0.008737 0.028821 0.437955 46 H 0.000011 0.017805 0.000003 -0.000594 0.000880 -0.000206 47 H 0.000030 -0.010233 -0.000000 0.000262 -0.000885 -0.016904 48 H 0.000214 0.017480 0.000000 -0.000098 -0.005096 -0.019929 13 14 15 16 17 18 1 S 0.089118 -0.097146 -0.196671 -2.323550 -4.150805 3.810741 2 F -0.037812 -0.034986 0.006930 -0.032747 -0.000334 -0.000266 3 F -0.015782 0.001947 -0.002567 0.000395 -0.000003 0.000030 4 O 0.424333 0.254222 -0.008741 -0.070886 -0.012676 -0.001259 5 N -0.100862 0.028071 -0.013697 -0.079202 0.029088 0.034209 6 N 0.221328 -0.072935 -0.008613 -0.027586 -0.016394 0.052647 7 N 0.013224 0.010685 0.002487 -0.000334 0.000926 -0.001002 8 N -0.695647 -0.258286 0.232520 -0.114804 0.256559 -0.211041 9 N -0.000006 0.000031 -0.000001 -0.000257 0.000061 -0.006558 10 C 0.102637 0.012751 -0.001470 -0.022406 -0.007328 0.011187 11 C -0.243108 -0.009123 -0.036480 0.053944 -0.010740 0.013541 12 C -6.321756 2.136419 -0.211633 1.942124 0.195029 -0.880552 13 C 23.715786 -1.157359 0.508549 -4.851550 -0.659666 0.585389 14 C -1.157359 11.217188 -0.764724 -0.298048 -0.470281 0.270293 15 C 0.508549 -0.764724 7.390092 -0.592008 0.283535 -0.702335 16 C -4.851550 -0.298048 -0.592008 16.985887 1.856254 -5.537376 17 C -0.659666 -0.470281 0.283535 1.856254 19.045437 -9.185621 18 C 0.585389 0.270293 -0.702335 -5.537376 -9.185621 17.641045 19 C 0.001284 -0.006889 0.000426 0.069897 0.009864 0.324412 20 C -0.065556 0.335675 -0.070376 -0.395327 -1.419731 1.298719 21 C -0.017181 0.016959 -0.029643 -0.729734 1.954593 -0.653126 22 C 0.006323 0.041222 -0.004064 0.083907 -0.083101 -0.074711 23 C -0.003724 -0.030605 -0.002532 0.011458 -0.096265 -0.444672 24 C 0.040438 -0.089897 0.041116 0.244097 0.426664 -0.509653 25 C 0.110706 -0.205627 0.006421 -0.249605 -2.558226 0.633704 26 C 1.709019 -3.065120 0.596952 -0.218303 0.059638 -0.194431 27 C -0.841840 -0.559587 -0.039896 -1.067524 -0.069786 0.126325 28 C 2.549190 0.292730 0.131480 -0.281372 0.001510 -0.006480 29 C -1.529659 -0.172691 -0.054297 0.204867 -0.002705 0.012750 30 C 0.884113 -0.195397 -0.062803 -0.577515 0.009043 -0.012700 31 C -7.912831 -1.030679 -0.499254 1.636989 -0.027378 0.182804 32 H 0.010907 0.000552 0.000471 -0.001109 -0.000215 0.000359 33 H -0.034499 0.033630 -0.011951 0.011754 -0.003611 0.006925 34 H -0.313653 -0.257926 -0.195543 -0.028592 -0.111266 0.117278 35 H -0.326647 0.424524 -0.297629 -0.042516 -0.096665 0.315535 36 H -0.000871 -0.017094 0.008187 0.091157 0.641512 -0.236382 37 H 0.002363 0.000355 -0.001432 -0.030239 -0.093959 0.028661 38 H -0.000029 0.000146 0.000093 0.001798 0.023989 -0.013036 39 H -0.002397 0.002819 -0.000677 -0.001055 -0.001287 -0.003275 40 H 0.084649 -0.018387 0.030365 0.015660 0.087577 -0.030327 41 H 0.044909 -0.020716 0.022373 0.010726 0.003787 -0.007072 42 H 0.008344 -0.003241 0.001582 0.002290 0.000036 0.000008 43 H 0.018969 -0.006610 0.003721 -0.012580 0.000068 -0.000873 44 H -0.043915 -0.181786 0.034105 0.098699 0.036471 -0.108579 45 H -0.169988 0.150661 -0.049180 -0.028929 0.084684 -0.041269 46 H -0.117294 0.075861 0.386396 -0.045566 -0.025617 0.057633 47 H 0.031686 -0.077754 0.507646 0.039498 0.047274 -0.116403 48 H -0.074365 -0.132739 0.464895 -0.011131 0.006924 0.018923 19 20 21 22 23 24 1 S -0.022477 0.280280 -0.413953 -0.152603 -0.030200 -0.012502 2 F -0.000000 -0.000061 -0.000020 -0.000001 -0.000001 -0.000000 3 F -0.000000 -0.000001 0.000000 -0.000000 -0.000000 0.000001 4 O -0.000030 0.002922 -0.008713 -0.000778 -0.003353 0.009040 5 N 0.000091 0.009653 0.004252 0.000666 -0.000752 0.001104 6 N -0.000139 0.001204 0.002710 0.000537 -0.000573 -0.004547 7 N 0.000004 0.000018 -0.000017 -0.000010 0.000009 -0.000024 8 N -0.002667 -0.360836 -0.151690 -0.060024 0.019541 0.086290 9 N -0.741868 0.041204 0.027956 -0.023968 0.938436 0.002676 10 C -0.000129 0.003210 0.000179 0.000684 -0.000360 -0.003104 11 C -0.000102 -0.001784 -0.000384 -0.000331 0.000033 0.002770 12 C 0.000888 0.066084 -0.033301 -0.001120 0.004618 -0.001420 13 C 0.001284 -0.065556 -0.017181 0.006323 -0.003724 0.040438 14 C -0.006889 0.335675 0.016959 0.041222 -0.030605 -0.089897 15 C 0.000426 -0.070376 -0.029643 -0.004064 -0.002532 0.041116 16 C 0.069897 -0.395327 -0.729734 0.083907 0.011458 0.244097 17 C 0.009864 -1.419731 1.954593 -0.083101 -0.096265 0.426664 18 C 0.324412 1.298719 -0.653126 -0.074711 -0.444672 -0.509653 19 C 23.595962 -2.042205 -1.240363 0.948328 -12.274587 0.605743 20 C -2.042205 9.731096 0.431672 -1.513135 0.621203 -2.832123 21 C -1.240363 0.431672 7.778598 0.361562 0.183064 -0.390135 22 C 0.948328 -1.513135 0.361562 10.105686 -0.839301 -1.727187 23 C -12.274587 0.621203 0.183064 -0.839301 15.561807 0.000615 24 C 0.605743 -2.832123 -0.390135 -1.727187 0.000615 11.405708 25 C -1.257588 1.111318 -1.145055 -0.742590 0.268665 -0.912434 26 C -0.000173 -0.086667 -0.008185 -0.006760 0.004501 -0.008197 27 C -0.000022 0.015395 0.003629 0.001740 -0.001263 0.000031 28 C 0.000010 0.004965 0.000437 0.000199 -0.000264 0.000001 29 C -0.000008 -0.000356 0.000157 -0.000011 -0.000013 -0.000497 30 C 0.000014 0.001201 -0.000074 0.000028 -0.000004 0.001193 31 C -0.000112 -0.028831 -0.000570 -0.001782 0.000006 -0.002242 32 H 0.000032 -0.000081 -0.000153 0.000019 -0.000056 -0.000022 33 H -0.000010 0.000100 -0.000054 -0.000024 -0.000019 0.000062 34 H -0.004916 0.003433 0.013491 -0.001604 0.026123 -0.018493 35 H -0.000448 0.020623 0.013386 0.000319 -0.001916 -0.011095 36 H 0.005500 -0.068241 0.034384 0.002278 0.007664 0.011554 37 H 0.028701 -0.027252 0.389293 0.048541 -0.017695 -0.036366 38 H -0.111793 0.043130 -0.013100 0.288787 -0.000245 0.059810 39 H -0.110754 0.070913 0.029553 0.069124 -0.008857 0.236196 40 H 0.056043 -0.124339 -0.031098 -0.046542 -0.113306 0.151941 41 H 0.000082 -0.004117 -0.000552 -0.000328 -0.000003 0.001792 42 H -0.000000 0.000015 0.000002 0.000000 -0.000000 -0.000009 43 H 0.000000 -0.000039 -0.000022 -0.000001 0.000001 0.000023 44 H 0.000066 -0.008274 -0.005606 -0.001483 0.000363 0.001187 45 H 0.001336 0.016397 0.019383 0.005464 0.002302 -0.000668 46 H -0.000501 0.009878 0.005823 0.001426 0.001181 -0.009885 47 H 0.000158 -0.002607 -0.003210 0.000334 -0.000491 0.001815 48 H -0.000021 0.000246 0.001031 -0.000122 -0.000157 -0.000089 25 26 27 28 29 30 1 S 0.624167 -0.043628 0.042899 -0.004499 0.004528 -0.019232 2 F 0.000014 -0.199811 0.074203 -0.007091 0.054100 -0.070385 3 F -0.000007 -0.077040 -0.215004 0.614546 -0.258923 0.041572 4 O -0.005555 -0.728483 0.179980 0.165969 0.016404 0.000539 5 N -0.019856 -0.055414 0.368734 0.096527 0.039028 -0.015674 6 N 0.002858 0.270956 0.118529 -0.025662 0.045860 -0.092119 7 N -0.000348 -0.025868 -0.003756 0.024267 -0.016710 0.008298 8 N 0.287542 -0.266854 -0.060085 0.018650 -0.006416 -0.001553 9 N 0.024696 -0.000001 0.000000 0.000000 0.000000 -0.000000 10 C -0.000122 0.047256 0.038856 0.020142 -0.003199 0.007659 11 C 0.007144 -0.115615 0.033216 -0.126998 0.020560 0.140674 12 C -0.014295 -3.484532 -3.511043 0.130880 -0.427080 -0.455667 13 C 0.110706 1.709019 -0.841840 2.549190 -1.529659 0.884113 14 C -0.205627 -3.065120 -0.559587 0.292730 -0.172691 -0.195397 15 C 0.006421 0.596952 -0.039896 0.131480 -0.054297 -0.062803 16 C -0.249605 -0.218303 -1.067524 -0.281372 0.204867 -0.577515 17 C -2.558226 0.059638 -0.069786 0.001510 -0.002705 0.009043 18 C 0.633704 -0.194431 0.126325 -0.006480 0.012750 -0.012700 19 C -1.257588 -0.000173 -0.000022 0.000010 -0.000008 0.000014 20 C 1.111318 -0.086667 0.015395 0.004965 -0.000356 0.001201 21 C -1.145055 -0.008185 0.003629 0.000437 0.000157 -0.000074 22 C -0.742590 -0.006760 0.001740 0.000199 -0.000011 0.000028 23 C 0.268665 0.004501 -0.001263 -0.000264 -0.000013 -0.000004 24 C -0.912434 -0.008197 0.000031 0.000001 -0.000497 0.001193 25 C 9.660599 0.035231 0.006440 -0.002574 -0.001220 0.000796 26 C 0.035231 17.907615 -1.023590 -3.080775 0.011793 -2.685279 27 C 0.006440 -1.023590 14.654623 -1.688671 -2.686820 2.628791 28 C -0.002574 -3.080775 -1.688671 13.722498 -2.391584 3.097883 29 C -0.001220 0.011793 -2.686820 -2.391584 12.386435 -4.523899 30 C 0.000796 -2.685279 2.628791 3.097883 -4.523899 19.794806 31 C 0.007565 -0.210052 -0.905705 -6.206707 4.860492 -12.485142 32 H 0.000086 0.001464 0.000863 0.001224 -0.000778 0.000165 33 H 0.000677 -0.059386 -0.025096 -0.007868 0.010253 0.020648 34 H 0.070004 0.416680 -0.122513 -0.142045 0.067019 -0.068528 35 H -0.023725 -0.398981 0.029324 0.011757 0.017830 0.125994 36 H -0.066676 0.002778 -0.000683 -0.000092 0.000024 0.000015 37 H 0.024101 0.000307 0.000116 -0.000014 -0.000000 0.000008 38 H 0.020259 -0.000045 -0.000001 0.000001 -0.000000 0.000000 39 H 0.008060 -0.000769 0.000178 0.000000 -0.000009 0.000014 40 H 0.361576 -0.013968 0.003612 0.005929 -0.000711 0.000780 41 H 0.001622 -0.008164 0.578936 -0.225412 -0.232026 0.146658 42 H -0.000038 0.095416 -0.119022 -0.239278 0.616079 -0.165125 43 H 0.000086 0.000372 0.087827 0.104732 -0.212323 0.807805 44 H 0.002871 0.068990 -0.013285 -0.019718 0.033547 -0.079814 45 H -0.033477 -0.139234 0.003416 0.024444 -0.014816 0.020467 46 H 0.006158 -0.059779 0.034278 0.004907 0.004100 -0.011998 47 H -0.005328 0.040526 0.000527 0.009671 -0.001181 -0.003368 48 H -0.002057 0.035399 0.003937 -0.032387 0.002525 0.046050 31 32 33 34 35 36 1 S 0.065675 0.000184 0.003039 0.031613 -0.027806 -0.186893 2 F 0.543520 -0.000042 -0.004684 -0.001977 -0.010654 0.000009 3 F -0.006156 -0.000019 -0.000716 0.001104 0.000134 0.000000 4 O -0.155241 0.000101 -0.000158 0.108864 0.029556 -0.000398 5 N -0.050629 0.009529 -0.083934 -0.027731 0.000942 -0.000349 6 N 0.111975 -0.066877 -0.017391 0.052083 -0.007559 0.000182 7 N -0.038151 -0.068769 -0.064385 -0.001772 0.000747 0.000020 8 N -0.106181 -0.000412 0.000856 0.004146 0.027970 0.013473 9 N 0.000000 0.000000 0.000000 0.000031 0.000001 -0.000025 10 C -0.097185 0.437701 0.035096 -0.014392 -0.002280 0.000040 11 C 0.107083 0.015619 0.452477 0.028365 0.000836 -0.000623 12 C -0.410483 -0.008072 0.045066 -0.111948 0.144280 -0.010519 13 C -7.912831 0.010907 -0.034499 -0.313653 -0.326647 -0.000871 14 C -1.030679 0.000552 0.033630 -0.257926 0.424524 -0.017094 15 C -0.499254 0.000471 -0.011951 -0.195543 -0.297629 0.008187 16 C 1.636989 -0.001109 0.011754 -0.028592 -0.042516 0.091157 17 C -0.027378 -0.000215 -0.003611 -0.111266 -0.096665 0.641512 18 C 0.182804 0.000359 0.006925 0.117278 0.315535 -0.236382 19 C -0.000112 0.000032 -0.000010 -0.004916 -0.000448 0.005500 20 C -0.028831 -0.000081 0.000100 0.003433 0.020623 -0.068241 21 C -0.000570 -0.000153 -0.000054 0.013491 0.013386 0.034384 22 C -0.001782 0.000019 -0.000024 -0.001604 0.000319 0.002278 23 C 0.000006 -0.000056 -0.000019 0.026123 -0.001916 0.007664 24 C -0.002242 -0.000022 0.000062 -0.018493 -0.011095 0.011554 25 C 0.007565 0.000086 0.000677 0.070004 -0.023725 -0.066676 26 C -0.210052 0.001464 -0.059386 0.416680 -0.398981 0.002778 27 C -0.905705 0.000863 -0.025096 -0.122513 0.029324 -0.000683 28 C -6.206707 0.001224 -0.007868 -0.142045 0.011757 -0.000092 29 C 4.860492 -0.000778 0.010253 0.067019 0.017830 0.000024 30 C -12.485142 0.000165 0.020648 -0.068528 0.125994 0.000015 31 C 29.405170 -0.005053 -0.010575 0.296295 0.078826 0.000578 32 H -0.005053 0.469082 0.000334 -0.002355 -0.000378 0.000002 33 H -0.010575 0.000334 0.479326 0.003193 0.007502 -0.000066 34 H 0.296295 -0.002355 0.003193 0.864187 0.057745 -0.001443 35 H 0.078826 -0.000378 0.007502 0.057745 0.731387 -0.000892 36 H 0.000578 0.000002 -0.000066 -0.001443 -0.000892 0.441620 37 H 0.000129 -0.000007 0.000007 0.000956 -0.000097 -0.016355 38 H -0.000009 0.000002 0.000000 -0.000149 0.000024 0.002903 39 H -0.000034 -0.000027 0.000002 0.002634 0.000157 -0.000421 40 H -0.010488 0.000288 -0.000039 -0.085571 -0.006981 0.001870 41 H 0.041092 0.000432 -0.002670 -0.050607 -0.008964 0.000028 42 H 0.123515 -0.000015 -0.000485 0.000860 -0.000735 0.000000 43 H -0.492638 0.000008 0.000484 -0.001100 -0.001471 -0.000001 44 H 0.266081 -0.000102 -0.019728 0.003694 -0.037032 0.000602 45 H -0.103282 -0.000639 0.003933 -0.000111 0.031862 0.001401 46 H -0.023763 -0.000072 0.000267 0.025103 0.017438 0.000213 47 H -0.030140 0.000023 -0.000336 -0.014646 -0.044736 0.000009 48 H 0.060510 0.000011 -0.001282 -0.007806 -0.005947 0.000395 37 38 39 40 41 42 1 S 0.042753 -0.001670 -0.000048 0.001683 -0.000371 -0.000031 2 F -0.000002 0.000000 -0.000000 0.000057 0.000866 0.001308 3 F 0.000000 0.000000 -0.000000 0.000006 -0.027171 -0.023648 4 O -0.000128 0.000028 0.000058 0.005091 0.009277 -0.000134 5 N -0.000049 0.000014 0.000138 -0.000510 0.002285 0.000200 6 N 0.000039 0.000007 0.000179 -0.004298 -0.010687 0.000392 7 N -0.000009 -0.000000 0.000002 -0.000058 0.001180 -0.000183 8 N 0.001666 -0.000549 -0.001176 0.016857 -0.005192 -0.000002 9 N -0.000151 0.000598 0.001445 -0.000897 -0.000000 0.000000 10 C -0.000027 0.000001 -0.000023 0.001380 -0.003986 0.000006 11 C 0.000171 -0.000000 0.000041 -0.001260 -0.000849 0.000521 12 C 0.000640 -0.000129 0.000820 -0.011347 -0.000602 -0.001860 13 C 0.002363 -0.000029 -0.002397 0.084649 0.044909 0.008344 14 C 0.000355 0.000146 0.002819 -0.018387 -0.020716 -0.003241 15 C -0.001432 0.000093 -0.000677 0.030365 0.022373 0.001582 16 C -0.030239 0.001798 -0.001055 0.015660 0.010726 0.002290 17 C -0.093959 0.023989 -0.001287 0.087577 0.003787 0.000036 18 C 0.028661 -0.013036 -0.003275 -0.030327 -0.007072 0.000008 19 C 0.028701 -0.111793 -0.110754 0.056043 0.000082 -0.000000 20 C -0.027252 0.043130 0.070913 -0.124339 -0.004117 0.000015 21 C 0.389293 -0.013100 0.029553 -0.031098 -0.000552 0.000002 22 C 0.048541 0.288787 0.069124 -0.046542 -0.000328 0.000000 23 C -0.017695 -0.000245 -0.008857 -0.113306 -0.000003 -0.000000 24 C -0.036366 0.059810 0.236196 0.151941 0.001792 -0.000009 25 C 0.024101 0.020259 0.008060 0.361576 0.001622 -0.000038 26 C 0.000307 -0.000045 -0.000769 -0.013968 -0.008164 0.095416 27 C 0.000116 -0.000001 0.000178 0.003612 0.578936 -0.119022 28 C -0.000014 0.000001 0.000000 0.005929 -0.225412 -0.239278 29 C -0.000000 -0.000000 -0.000009 -0.000711 -0.232026 0.616079 30 C 0.000008 0.000000 0.000014 0.000780 0.146658 -0.165125 31 C 0.000129 -0.000009 -0.000034 -0.010488 0.041092 0.123515 32 H -0.000007 0.000002 -0.000027 0.000288 0.000432 -0.000015 33 H 0.000007 0.000000 0.000002 -0.000039 -0.002670 -0.000485 34 H 0.000956 -0.000149 0.002634 -0.085571 -0.050607 0.000860 35 H -0.000097 0.000024 0.000157 -0.006981 -0.008964 -0.000735 36 H -0.016355 0.002903 -0.000421 0.001870 0.000028 0.000000 37 H 0.554654 -0.030378 0.003903 -0.008196 0.000015 -0.000000 38 H -0.030378 0.495704 -0.004238 0.004696 -0.000003 0.000000 39 H 0.003903 -0.004238 0.498167 -0.033533 -0.000095 0.000000 40 H -0.008196 0.004696 -0.033533 0.597484 0.003300 -0.000008 41 H 0.000015 -0.000003 -0.000095 0.003300 0.512887 -0.006580 42 H -0.000000 0.000000 0.000000 -0.000008 -0.006580 0.484170 43 H 0.000000 0.000000 -0.000000 0.000014 0.003869 -0.020066 44 H 0.000042 -0.000016 -0.000008 -0.000437 0.002525 0.000225 45 H -0.001376 0.000087 0.000010 -0.003453 -0.002338 -0.000211 46 H 0.000120 -0.000036 0.000399 -0.008257 -0.006447 -0.000065 47 H -0.000205 0.000024 -0.000113 0.004097 0.001531 0.000176 48 H -0.000041 0.000002 -0.000010 0.000578 0.002951 -0.000634 43 44 45 46 47 48 1 S 0.000189 -0.023984 -0.089985 0.011900 -0.029230 -0.015776 2 F -0.015640 -0.017759 -0.001514 -0.002047 0.002485 -0.002902 3 F 0.001653 -0.000002 -0.000102 -0.000036 -0.000107 -0.000468 4 O -0.000233 0.010237 -0.004817 0.006187 0.002110 0.000401 5 N -0.001683 -0.081444 0.037106 -0.003674 0.000823 0.001525 6 N -0.000745 0.005464 -0.004447 0.001843 -0.000374 -0.000872 7 N -0.000058 0.002507 0.006438 0.000011 0.000030 0.000214 8 N -0.000101 -0.000381 0.002351 0.017805 -0.010233 0.017480 9 N -0.000000 -0.000000 -0.000002 0.000003 -0.000000 0.000000 10 C -0.000133 -0.021461 -0.008737 -0.000594 0.000262 -0.000098 11 C 0.003513 -0.024922 0.028821 0.000880 -0.000885 -0.005096 12 C -0.006381 0.399957 0.437955 -0.000206 -0.016904 -0.019929 13 C 0.018969 -0.043915 -0.169988 -0.117294 0.031686 -0.074365 14 C -0.006610 -0.181786 0.150661 0.075861 -0.077754 -0.132739 15 C 0.003721 0.034105 -0.049180 0.386396 0.507646 0.464895 16 C -0.012580 0.098699 -0.028929 -0.045566 0.039498 -0.011131 17 C 0.000068 0.036471 0.084684 -0.025617 0.047274 0.006924 18 C -0.000873 -0.108579 -0.041269 0.057633 -0.116403 0.018923 19 C 0.000000 0.000066 0.001336 -0.000501 0.000158 -0.000021 20 C -0.000039 -0.008274 0.016397 0.009878 -0.002607 0.000246 21 C -0.000022 -0.005606 0.019383 0.005823 -0.003210 0.001031 22 C -0.000001 -0.001483 0.005464 0.001426 0.000334 -0.000122 23 C 0.000001 0.000363 0.002302 0.001181 -0.000491 -0.000157 24 C 0.000023 0.001187 -0.000668 -0.009885 0.001815 -0.000089 25 C 0.000086 0.002871 -0.033477 0.006158 -0.005328 -0.002057 26 C 0.000372 0.068990 -0.139234 -0.059779 0.040526 0.035399 27 C 0.087827 -0.013285 0.003416 0.034278 0.000527 0.003937 28 C 0.104732 -0.019718 0.024444 0.004907 0.009671 -0.032387 29 C -0.212323 0.033547 -0.014816 0.004100 -0.001181 0.002525 30 C 0.807805 -0.079814 0.020467 -0.011998 -0.003368 0.046050 31 C -0.492638 0.266081 -0.103282 -0.023763 -0.030140 0.060510 32 H 0.000008 -0.000102 -0.000639 -0.000072 0.000023 0.000011 33 H 0.000484 -0.019728 0.003933 0.000267 -0.000336 -0.001282 34 H -0.001100 0.003694 -0.000111 0.025103 -0.014646 -0.007806 35 H -0.001471 -0.037032 0.031862 0.017438 -0.044736 -0.005947 36 H -0.000001 0.000602 0.001401 0.000213 0.000009 0.000395 37 H 0.000000 0.000042 -0.001376 0.000120 -0.000205 -0.000041 38 H 0.000000 -0.000016 0.000087 -0.000036 0.000024 0.000002 39 H -0.000000 -0.000008 0.000010 0.000399 -0.000113 -0.000010 40 H 0.000014 -0.000437 -0.003453 -0.008257 0.004097 0.000578 41 H 0.003869 0.002525 -0.002338 -0.006447 0.001531 0.002951 42 H -0.020066 0.000225 -0.000211 -0.000065 0.000176 -0.000634 43 H 0.491577 -0.001562 0.000513 -0.000120 0.000265 -0.000351 44 H -0.001562 0.557677 -0.070629 -0.002227 0.003937 0.000727 45 H 0.000513 -0.070629 0.580564 0.002268 -0.004714 0.000455 46 H -0.000120 -0.002227 0.002268 0.501122 -0.034326 -0.027773 47 H 0.000265 0.003937 -0.004714 -0.034326 0.553535 -0.023482 48 H -0.000351 0.000727 0.000455 -0.027773 -0.023482 0.540679 Mulliken charges: 1 1 S -0.335192 2 F -0.120607 3 F -0.184389 4 O -0.046750 5 N 0.220862 6 N -0.068511 7 N -0.211576 8 N 0.429239 9 N -0.253588 10 C -0.034065 11 C -0.148697 12 C -1.226418 13 C 0.374732 14 C -0.071109 15 C -0.802126 16 C 0.310452 17 C 0.043136 18 C -0.564118 19 C -1.831039 20 C 0.931384 21 C -0.396175 22 C -0.685592 23 C 2.219627 24 C -0.761280 25 C -0.036963 26 C 0.960213 27 C -0.081215 28 C -0.545056 29 C 0.129579 30 C -0.258936 31 C -0.937013 32 H 0.205795 33 H 0.233337 34 H 0.391785 35 H 0.266454 36 H 0.339625 37 H 0.136440 38 H 0.233321 39 H 0.243994 40 H 0.118475 41 H 0.231829 42 H 0.246225 43 H 0.249041 44 H 0.234182 45 H 0.311598 46 H 0.207083 47 H 0.172333 48 H 0.159675 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.335192 2 F -0.120607 3 F -0.184389 4 O 0.345035 5 N 0.220862 6 N -0.068511 7 N -0.211576 8 N 0.429239 9 N -0.253588 10 C 0.171730 11 C 0.084639 12 C -0.680639 13 C 0.374732 14 C 0.195345 15 C -0.263035 16 C 0.310452 17 C 0.382761 18 C -0.564118 19 C -1.831039 20 C 0.931384 21 C -0.259735 22 C -0.452271 23 C 2.219627 24 C -0.517286 25 C 0.081513 26 C 0.960213 27 C 0.150614 28 C -0.545056 29 C 0.375804 30 C -0.009895 31 C -0.937013 APT charges: 1 1 S -0.156928 2 F -0.723147 3 F -0.751917 4 O -0.966952 5 N -0.357443 6 N -0.338117 7 N -0.671644 8 N -0.775136 9 N -0.711481 10 C 0.311492 11 C 0.411430 12 C 0.319372 13 C 0.685655 14 C 0.020037 15 C -0.000627 16 C 0.484266 17 C -0.045418 18 C 0.104921 19 C 0.627768 20 C 0.423905 21 C -0.245246 22 C 0.089195 23 C -0.199438 24 C 0.107068 25 C -0.261694 26 C -0.040950 27 C -0.158980 28 C 0.760340 29 C -0.111064 30 C -0.069341 31 C 0.623416 32 H 0.085549 33 H 0.120701 34 H 0.563839 35 H 0.019864 36 H 0.133927 37 H 0.070214 38 H 0.073681 39 H 0.072590 40 H 0.098972 41 H 0.150780 42 H 0.099698 43 H 0.094454 44 H 0.027272 45 H 0.014501 46 H 0.012746 47 H -0.007698 48 H -0.014430 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S -0.156928 2 F -0.723147 3 F -0.751917 4 O -0.403113 5 N -0.357443 6 N -0.338117 7 N -0.671644 8 N -0.775136 9 N -0.711481 10 C 0.397042 11 C 0.532130 12 C 0.361144 13 C 0.685655 14 C 0.039901 15 C -0.010010 16 C 0.484266 17 C 0.088509 18 C 0.104921 19 C 0.627768 20 C 0.423905 21 C -0.175032 22 C 0.162877 23 C -0.199438 24 C 0.179658 25 C -0.162722 26 C -0.040950 27 C -0.008200 28 C 0.760340 29 C -0.011365 30 C 0.025113 31 C 0.623416 Electronic spatial extent (au): = 100280.3262 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -12.4523 Y= 1.0115 Z= -3.1388 Tot= 12.8816 Quadrupole moment (field-independent basis, Debye-Ang): XX= -206.9598 YY= -199.5700 ZZ= -238.4399 XY= -100.2933 XZ= -91.9090 YZ= -1.7962 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.0301 YY= 15.4199 ZZ= -23.4500 XY= -100.2933 XZ= -91.9090 YZ= -1.7962 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -316.1604 YYY= -5267.6493 ZZZ= -4008.1024 XYY= -1037.4127 XXY= -1719.7216 XXZ= -1238.6470 XZZ= -1029.5235 YZZ= -1536.7881 YYZ= -1189.3252 XYZ= -558.7044 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4167.4425 YYYY= -97561.4855 ZZZZ= -60670.3593 XXXY= -2266.1201 XXXZ= -2877.1699 YYYX= -12150.0576 YYYZ= -27547.0173 ZZZX= -12761.5985 ZZZY= -23855.0680 XXYY= -16583.5652 XXZZ= -11167.6768 YYZZ= -21710.0351 XXYZ= -8501.3842 YYXZ= -4949.2555 ZZXY= -5398.3872 N-N= 3.100686095358D+03 E-N=-1.040909938900D+04 KE= 1.789674706095D+03 Exact polarizability: 475.262 -73.299 342.371 48.203 -93.245 493.476 Approx polarizability: 564.753 -98.525 380.975 37.563 -93.991 539.689 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 --- -5.7438 -0.0012 0.0014 0.0017 3.0480 4.3267 Low frequencies --- 13.7044 23.0663 25.5289 Diagonal vibrational polarizability: 104.9907298 95.8079438 129.3724349 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 -- 13.1382 23.0444 25.4707 Red. masses -- 8.8538 4.5000 5.5193 Frc consts -- 0.0009 0.0014 0.0021 IR Inten -- 0.3700 0.1456 0.3609 Atom AN X Y Z X Y Z X Y Z 1 16 -0.06 -0.10 -0.07 -0.00 0.03 0.01 -0.01 0.04 0.03 2 9 0.00 0.07 0.05 -0.02 -0.03 -0.05 -0.00 0.00 -0.08 3 9 -0.07 0.05 -0.05 0.05 0.00 0.03 0.02 -0.14 0.03 4 8 -0.04 -0.07 -0.06 -0.02 0.02 0.01 -0.03 0.07 0.05 5 7 0.07 -0.12 0.07 -0.04 -0.01 0.04 -0.03 0.04 0.03 6 7 0.03 -0.19 0.09 -0.11 0.01 0.12 -0.13 0.08 0.16 7 7 0.17 -0.20 0.13 0.03 -0.06 0.09 0.08 -0.06 0.06 8 7 -0.03 -0.01 -0.04 -0.02 -0.01 -0.02 -0.02 0.05 0.01 9 7 0.09 0.28 0.05 0.04 0.01 -0.07 0.07 -0.03 -0.11 10 6 0.10 -0.24 0.13 -0.06 -0.02 0.15 -0.06 0.02 0.18 11 6 0.15 -0.13 0.09 0.04 -0.05 0.02 0.10 -0.05 -0.03 12 6 0.02 -0.05 0.02 -0.05 0.01 -0.02 -0.05 0.07 -0.03 13 6 -0.02 -0.03 -0.02 -0.02 0.00 -0.01 -0.03 0.05 0.01 14 6 -0.04 -0.01 -0.04 -0.02 -0.01 -0.01 -0.03 0.05 0.02 15 6 -0.07 0.02 -0.07 -0.01 -0.01 -0.01 -0.03 0.04 0.02 16 6 -0.04 -0.04 -0.05 -0.02 -0.00 -0.01 -0.02 0.05 0.02 17 6 -0.05 -0.09 -0.06 0.01 0.04 0.01 -0.01 0.02 0.02 18 6 -0.04 -0.03 -0.05 0.00 0.02 -0.01 -0.01 0.03 0.01 19 6 0.06 0.22 0.03 0.03 0.01 -0.06 0.05 -0.02 -0.09 20 6 -0.02 0.01 -0.03 0.01 0.02 -0.02 0.00 0.01 -0.01 21 6 -0.03 0.00 -0.03 0.11 0.20 0.02 -0.04 -0.14 -0.04 22 6 -0.01 0.07 -0.02 0.12 0.20 0.01 -0.02 -0.15 -0.06 23 6 0.03 0.14 0.01 0.02 0.01 -0.04 0.04 -0.01 -0.06 24 6 0.05 0.15 0.01 -0.08 -0.17 -0.08 0.08 0.15 -0.04 25 6 0.02 0.09 -0.01 -0.08 -0.16 -0.07 0.06 0.16 -0.01 26 6 -0.03 0.02 -0.01 -0.01 -0.01 -0.01 -0.01 -0.00 -0.01 27 6 -0.05 0.01 -0.04 0.01 0.00 0.01 -0.00 -0.04 0.02 28 6 -0.05 0.05 -0.02 0.03 -0.01 0.01 0.01 -0.10 0.01 29 6 -0.04 0.10 0.01 0.03 -0.02 -0.01 0.02 -0.12 -0.04 30 6 -0.02 0.11 0.04 0.01 -0.03 -0.03 0.02 -0.08 -0.06 31 6 -0.01 0.07 0.03 -0.00 -0.02 -0.03 0.00 -0.03 -0.05 32 1 0.09 -0.30 0.16 -0.10 -0.01 0.22 -0.12 0.04 0.28 33 1 0.20 -0.07 0.07 0.11 -0.08 -0.05 0.20 -0.10 -0.14 34 1 -0.03 -0.06 -0.05 -0.03 0.01 0.01 -0.04 0.07 0.04 35 1 -0.03 0.02 -0.02 -0.02 -0.01 -0.02 -0.03 0.05 0.02 36 1 -0.06 -0.11 -0.07 0.02 0.06 0.02 -0.00 0.02 0.02 37 1 -0.06 -0.05 -0.05 0.19 0.36 0.05 -0.09 -0.27 -0.04 38 1 -0.02 0.06 -0.02 0.20 0.34 0.04 -0.06 -0.28 -0.08 39 1 0.08 0.21 0.03 -0.15 -0.31 -0.12 0.13 0.27 -0.04 40 1 0.03 0.09 -0.01 -0.17 -0.30 -0.10 0.10 0.28 0.01 41 1 -0.06 -0.02 -0.07 0.01 0.01 0.03 -0.01 -0.02 0.05 42 1 -0.04 0.14 0.02 0.05 -0.03 -0.01 0.04 -0.17 -0.05 43 1 -0.01 0.15 0.07 0.01 -0.04 -0.05 0.03 -0.10 -0.10 44 1 0.06 -0.00 0.02 -0.03 0.02 -0.06 -0.02 0.09 -0.10 45 1 -0.01 -0.08 0.01 -0.10 0.02 -0.02 -0.12 0.11 -0.03 46 1 -0.08 -0.01 -0.08 -0.00 -0.00 -0.01 -0.03 0.05 0.02 47 1 -0.08 0.03 -0.08 -0.00 -0.02 -0.01 -0.03 0.04 0.04 48 1 -0.06 0.04 -0.06 -0.00 -0.01 -0.01 -0.05 0.04 0.02 4 5 6 A A A Frequencies -- 32.9532 34.0971 48.1062 Red. masses -- 7.4803 10.5697 7.4334 Frc consts -- 0.0048 0.0072 0.0101 IR Inten -- 2.4922 0.8487 1.1806 Atom AN X Y Z X Y Z X Y Z 1 16 0.09 0.04 -0.03 -0.02 0.07 0.08 0.07 0.23 0.03 2 9 -0.08 -0.08 0.01 -0.15 -0.22 -0.10 0.02 -0.03 0.00 3 9 -0.09 0.14 -0.13 0.23 0.34 0.17 0.01 -0.00 -0.04 4 8 0.07 0.05 -0.08 -0.07 -0.05 0.00 0.00 -0.10 -0.05 5 7 0.01 -0.01 0.00 -0.00 -0.05 -0.07 -0.04 -0.09 0.04 6 7 -0.09 0.04 0.13 0.00 -0.07 -0.07 0.01 -0.17 -0.03 7 7 0.10 -0.09 0.03 0.08 -0.17 -0.17 -0.15 0.09 0.22 8 7 0.09 -0.00 -0.01 -0.05 0.00 0.03 -0.04 -0.10 -0.05 9 7 -0.16 -0.14 0.14 0.04 -0.02 -0.06 0.04 0.04 -0.05 10 6 -0.03 -0.00 0.14 0.05 -0.14 -0.14 -0.06 -0.06 0.07 11 6 0.12 -0.09 -0.05 0.05 -0.12 -0.13 -0.14 0.07 0.20 12 6 -0.00 0.00 -0.05 -0.03 -0.01 -0.03 -0.01 -0.12 0.00 13 6 0.03 0.01 -0.05 -0.06 -0.04 -0.00 0.00 -0.09 -0.04 14 6 0.08 -0.06 -0.03 -0.07 -0.01 0.03 0.00 -0.10 -0.06 15 6 0.14 -0.08 -0.00 -0.10 -0.02 0.05 0.04 -0.12 -0.02 16 6 0.09 -0.01 -0.02 -0.05 0.02 0.04 -0.01 -0.03 -0.04 17 6 0.08 0.08 -0.00 -0.01 0.07 0.07 0.05 0.24 0.05 18 6 0.08 0.05 0.00 -0.02 0.03 0.04 -0.00 0.05 -0.00 19 6 -0.11 -0.09 0.11 0.03 -0.01 -0.04 0.02 0.03 -0.04 20 6 0.05 0.04 0.03 -0.01 0.02 0.02 -0.01 0.02 -0.01 21 6 -0.00 0.02 0.02 -0.02 -0.05 0.02 -0.03 -0.05 -0.02 22 6 -0.05 -0.01 0.05 -0.00 -0.06 -0.00 -0.02 -0.05 -0.03 23 6 -0.04 -0.03 0.08 0.02 0.00 -0.02 0.01 0.02 -0.03 24 6 0.02 -0.00 0.10 0.02 0.07 -0.01 0.02 0.08 -0.02 25 6 0.07 0.03 0.07 0.01 0.08 0.01 0.01 0.08 -0.01 26 6 -0.03 0.02 -0.06 -0.04 -0.04 -0.00 0.01 -0.05 -0.03 27 6 -0.03 0.07 -0.09 0.05 0.11 0.07 0.01 -0.04 -0.04 28 6 -0.09 0.08 -0.10 0.12 0.18 0.10 0.01 -0.01 -0.03 29 6 -0.15 0.03 -0.06 0.09 0.10 0.05 0.02 0.02 -0.01 30 6 -0.15 -0.02 -0.03 -0.01 -0.05 -0.02 0.03 0.01 0.00 31 6 -0.09 -0.03 -0.03 -0.07 -0.11 -0.04 0.02 -0.02 -0.01 32 1 -0.09 0.02 0.24 0.07 -0.17 -0.16 -0.04 -0.09 0.05 33 1 0.21 -0.15 -0.16 0.05 -0.12 -0.14 -0.20 0.16 0.29 34 1 0.11 0.05 -0.07 -0.07 -0.03 0.01 -0.00 -0.11 -0.07 35 1 0.04 -0.11 -0.06 -0.06 -0.00 0.04 0.00 -0.11 -0.10 36 1 0.08 0.12 0.00 0.01 0.11 0.09 0.09 0.39 0.10 37 1 -0.02 0.03 -0.01 -0.03 -0.10 0.03 -0.05 -0.11 -0.02 38 1 -0.10 -0.03 0.03 -0.01 -0.11 -0.01 -0.04 -0.10 -0.04 39 1 0.03 -0.01 0.13 0.03 0.12 -0.02 0.04 0.13 -0.02 40 1 0.11 0.05 0.08 0.01 0.13 0.02 0.02 0.12 -0.00 41 1 0.01 0.11 -0.12 0.08 0.17 0.10 0.00 -0.06 -0.05 42 1 -0.20 0.04 -0.07 0.14 0.16 0.07 0.03 0.05 0.00 43 1 -0.19 -0.06 -0.00 -0.03 -0.11 -0.06 0.03 0.03 0.02 44 1 0.01 0.00 -0.07 -0.01 0.01 -0.05 -0.02 -0.13 0.02 45 1 -0.04 -0.00 -0.05 -0.04 0.03 -0.02 -0.02 -0.16 -0.01 46 1 0.17 -0.04 0.03 -0.11 -0.04 0.05 0.03 -0.12 0.04 47 1 0.17 -0.12 0.00 -0.11 -0.00 0.06 0.03 -0.11 -0.04 48 1 0.15 -0.12 -0.01 -0.10 -0.03 0.05 0.09 -0.15 -0.03 7 8 9 A A A Frequencies -- 59.6473 66.8691 78.0967 Red. masses -- 8.7828 5.7644 5.9633 Frc consts -- 0.0184 0.0152 0.0214 IR Inten -- 2.5823 0.3755 0.6305 Atom AN X Y Z X Y Z X Y Z 1 16 0.06 0.16 0.04 -0.01 -0.02 -0.00 0.06 0.01 0.09 2 9 0.02 0.02 0.06 0.09 0.11 0.07 -0.01 0.07 -0.11 3 9 -0.03 0.02 -0.02 -0.01 -0.04 -0.00 0.03 -0.04 0.02 4 8 0.03 0.00 0.02 -0.01 -0.07 -0.00 -0.09 -0.01 -0.06 5 7 0.01 0.02 -0.02 -0.06 -0.05 -0.03 -0.04 -0.00 -0.04 6 7 -0.05 0.17 0.08 -0.11 0.09 0.06 -0.06 -0.04 -0.02 7 7 0.03 -0.04 -0.15 -0.06 -0.10 -0.14 -0.03 0.01 0.05 8 7 -0.04 -0.16 -0.04 -0.01 -0.02 0.00 0.04 -0.04 -0.05 9 7 0.14 0.34 0.10 -0.03 -0.12 -0.06 -0.09 0.00 0.24 10 6 -0.04 0.13 0.00 -0.11 0.06 -0.01 -0.05 -0.03 0.03 11 6 0.06 -0.11 -0.16 -0.03 -0.16 -0.15 -0.03 0.03 0.01 12 6 0.02 -0.01 0.02 -0.04 -0.08 0.00 -0.06 0.02 -0.07 13 6 0.03 -0.00 0.02 -0.02 -0.08 -0.01 -0.07 0.01 -0.05 14 6 0.03 -0.01 0.00 -0.01 -0.09 -0.03 -0.09 0.05 0.01 15 6 0.04 -0.01 -0.00 0.03 -0.11 -0.00 -0.25 0.11 -0.05 16 6 0.01 -0.02 -0.00 -0.03 -0.05 -0.02 0.01 -0.01 0.01 17 6 -0.00 0.03 0.00 0.01 0.06 0.03 0.11 -0.04 0.03 18 6 -0.05 -0.13 -0.04 0.01 0.05 0.02 0.10 -0.06 -0.04 19 6 0.05 0.13 0.05 -0.00 -0.04 -0.03 -0.02 -0.02 0.13 20 6 -0.09 -0.20 -0.05 0.02 0.08 0.03 0.10 -0.06 -0.03 21 6 -0.10 -0.20 -0.05 0.03 0.06 0.03 0.06 -0.04 -0.04 22 6 -0.07 -0.13 -0.02 0.03 0.04 0.01 0.02 -0.02 0.00 23 6 -0.04 -0.07 -0.00 0.02 0.04 0.00 0.04 -0.04 0.05 24 6 -0.06 -0.14 -0.01 0.03 0.08 0.01 0.09 -0.06 0.06 25 6 -0.09 -0.21 -0.04 0.03 0.10 0.02 0.12 -0.07 0.02 26 6 0.01 0.00 0.02 -0.00 -0.05 0.00 -0.05 -0.00 -0.06 27 6 -0.00 0.00 -0.00 -0.03 -0.09 -0.01 -0.05 -0.04 -0.03 28 6 -0.02 0.02 0.00 0.02 0.01 0.02 0.03 -0.00 -0.01 29 6 -0.02 0.04 0.03 0.10 0.17 0.08 0.09 0.07 -0.03 30 6 -0.00 0.04 0.05 0.12 0.20 0.09 0.08 0.10 -0.06 31 6 0.01 0.02 0.04 0.06 0.08 0.05 0.00 0.05 -0.08 32 1 -0.08 0.22 0.06 -0.14 0.14 0.03 -0.06 -0.05 0.05 33 1 0.11 -0.23 -0.26 0.02 -0.27 -0.24 -0.01 0.06 0.01 34 1 0.01 -0.06 -0.02 -0.02 -0.07 -0.00 -0.08 -0.02 -0.06 35 1 0.03 -0.02 -0.00 -0.02 -0.11 -0.06 -0.08 0.11 0.12 36 1 0.00 0.10 0.02 0.02 0.10 0.04 0.15 -0.04 0.05 37 1 -0.11 -0.22 -0.06 0.03 0.05 0.03 0.05 -0.02 -0.07 38 1 -0.06 -0.09 -0.02 0.03 0.02 0.01 -0.02 -0.01 -0.00 39 1 -0.04 -0.12 -0.00 0.03 0.08 -0.00 0.10 -0.06 0.10 40 1 -0.09 -0.24 -0.04 0.03 0.12 0.02 0.16 -0.08 0.02 41 1 0.00 -0.01 -0.02 -0.08 -0.19 -0.05 -0.09 -0.08 -0.02 42 1 -0.03 0.05 0.03 0.15 0.26 0.11 0.15 0.11 -0.01 43 1 -0.00 0.05 0.07 0.19 0.31 0.13 0.13 0.15 -0.07 44 1 -0.00 -0.03 0.05 -0.07 -0.12 0.03 -0.04 0.04 -0.10 45 1 0.07 -0.01 0.02 0.01 -0.09 0.00 -0.10 0.04 -0.07 46 1 0.05 -0.01 0.00 0.02 -0.10 0.04 -0.25 0.06 -0.19 47 1 0.05 -0.01 -0.01 0.02 -0.11 -0.03 -0.25 0.13 0.02 48 1 0.05 -0.01 -0.00 0.07 -0.13 -0.01 -0.35 0.17 -0.03 10 11 12 A A A Frequencies -- 88.4464 107.8123 142.6567 Red. masses -- 5.2186 5.8466 6.0639 Frc consts -- 0.0241 0.0400 0.0727 IR Inten -- 0.0416 0.2365 5.4388 Atom AN X Y Z X Y Z X Y Z 1 16 -0.03 -0.02 0.01 -0.03 -0.05 0.02 0.06 0.00 -0.05 2 9 0.01 -0.09 0.03 -0.01 -0.01 -0.10 0.05 0.09 -0.01 3 9 0.01 0.07 -0.06 -0.01 -0.00 -0.08 0.03 0.04 -0.02 4 8 -0.00 -0.18 -0.08 0.01 0.03 -0.05 0.01 0.01 -0.03 5 7 0.14 -0.06 -0.05 0.01 0.01 -0.09 -0.06 0.01 0.04 6 7 0.08 0.11 0.06 -0.03 -0.05 -0.06 -0.04 -0.00 0.02 7 7 -0.03 0.15 0.07 0.03 0.06 0.09 -0.03 -0.05 -0.03 8 7 -0.02 0.03 0.02 0.03 0.12 0.12 0.03 -0.10 0.01 9 7 0.00 -0.02 -0.04 0.17 0.07 -0.08 0.24 -0.08 -0.23 10 6 -0.02 0.23 0.13 -0.01 -0.02 0.05 -0.02 -0.04 -0.03 11 6 0.07 -0.03 -0.03 0.04 0.08 0.00 -0.05 -0.02 0.01 12 6 0.15 -0.09 -0.01 -0.02 0.05 -0.14 -0.03 -0.02 0.02 13 6 0.05 -0.08 -0.03 -0.01 -0.00 -0.06 0.01 0.01 -0.02 14 6 -0.03 0.04 0.02 0.02 -0.02 0.05 0.01 0.01 -0.02 15 6 -0.22 0.06 -0.00 0.06 -0.11 0.17 -0.12 0.13 -0.17 16 6 -0.02 0.02 0.02 0.03 0.07 0.09 0.06 -0.09 -0.03 17 6 -0.03 -0.02 0.00 -0.05 -0.04 0.04 0.01 0.04 -0.01 18 6 -0.02 0.01 0.01 -0.02 0.04 0.10 0.00 -0.03 0.03 19 6 -0.00 0.00 -0.02 0.04 -0.02 0.00 0.03 -0.02 0.05 20 6 -0.01 0.02 0.01 -0.05 -0.01 0.09 -0.04 -0.01 0.10 21 6 -0.01 0.02 0.01 -0.04 -0.05 0.09 -0.06 0.01 0.11 22 6 -0.00 0.02 0.01 -0.03 -0.08 0.07 -0.07 0.02 0.14 23 6 -0.00 0.02 0.00 -0.04 -0.08 0.04 -0.06 0.01 0.17 24 6 -0.01 0.03 0.00 -0.08 -0.08 0.04 -0.05 -0.00 0.17 25 6 -0.01 0.03 0.01 -0.08 -0.05 0.07 -0.03 -0.02 0.14 26 6 0.02 -0.07 -0.03 -0.03 -0.05 -0.09 0.02 0.04 -0.02 27 6 0.02 -0.03 -0.05 -0.04 -0.06 -0.10 0.02 0.05 -0.02 28 6 0.01 0.01 -0.04 0.01 0.02 -0.07 0.01 0.01 -0.03 29 6 -0.02 0.01 -0.01 0.08 0.15 -0.04 -0.03 -0.06 -0.06 30 6 -0.02 -0.03 0.01 0.07 0.13 -0.04 -0.02 -0.04 -0.05 31 6 0.01 -0.07 0.00 0.01 0.02 -0.08 0.02 0.03 -0.03 32 1 -0.09 0.38 0.22 -0.04 -0.06 0.10 -0.01 -0.06 -0.05 33 1 0.09 -0.14 -0.10 0.07 0.13 -0.00 -0.06 -0.02 0.01 34 1 -0.01 -0.15 -0.06 0.06 0.10 -0.00 0.03 -0.00 -0.04 35 1 0.03 0.13 0.08 -0.00 -0.06 -0.00 0.02 0.06 0.11 36 1 -0.03 -0.05 -0.00 -0.09 -0.11 0.00 -0.01 0.10 -0.01 37 1 -0.01 0.02 0.02 -0.03 -0.04 0.12 -0.07 0.01 0.09 38 1 0.00 0.01 0.01 -0.01 -0.09 0.07 -0.10 0.04 0.14 39 1 -0.01 0.03 -0.01 -0.09 -0.09 0.01 -0.05 -0.01 0.19 40 1 -0.02 0.03 0.01 -0.10 -0.04 0.06 -0.01 -0.03 0.15 41 1 0.04 -0.03 -0.07 -0.07 -0.12 -0.12 0.04 0.07 -0.01 42 1 -0.03 0.04 -0.00 0.13 0.24 -0.00 -0.06 -0.12 -0.08 43 1 -0.03 -0.04 0.04 0.12 0.21 -0.01 -0.04 -0.08 -0.06 44 1 0.13 -0.09 0.07 0.02 0.07 -0.22 -0.05 -0.04 0.03 45 1 0.22 -0.11 -0.01 -0.10 0.11 -0.13 -0.03 -0.05 0.01 46 1 -0.29 -0.04 -0.06 0.06 -0.08 0.26 -0.09 0.11 -0.40 47 1 -0.28 0.17 0.03 0.06 -0.10 0.20 -0.09 0.10 -0.10 48 1 -0.23 0.09 0.00 0.08 -0.21 0.14 -0.30 0.28 -0.12 13 14 15 A A A Frequencies -- 148.7379 156.9072 169.4564 Red. masses -- 8.4747 7.7867 7.2002 Frc consts -- 0.1105 0.1130 0.1218 IR Inten -- 9.7323 2.3646 2.1667 Atom AN X Y Z X Y Z X Y Z 1 16 -0.03 -0.05 0.02 -0.02 0.07 0.08 0.01 -0.03 -0.02 2 9 0.17 0.33 0.05 0.05 0.20 -0.03 -0.20 0.09 -0.18 3 9 0.13 0.19 0.05 0.06 0.10 0.05 -0.00 -0.14 0.21 4 8 -0.02 -0.07 -0.08 -0.03 0.01 -0.02 -0.06 -0.05 -0.14 5 7 -0.03 -0.06 0.02 0.06 -0.01 -0.08 0.13 -0.09 0.01 6 7 -0.03 -0.02 0.02 0.03 -0.00 -0.04 0.15 0.03 0.03 7 7 -0.07 -0.04 -0.02 0.04 0.07 0.04 -0.01 0.06 0.00 8 7 0.03 0.16 0.05 -0.10 -0.19 -0.03 0.02 -0.01 -0.03 9 7 0.01 0.13 0.10 -0.06 -0.21 -0.05 0.07 0.03 -0.04 10 6 -0.05 -0.01 -0.00 0.02 0.04 0.03 0.06 0.12 0.02 11 6 -0.06 -0.07 -0.01 0.07 0.04 -0.03 0.04 -0.07 0.00 12 6 -0.01 -0.08 0.03 0.02 0.03 -0.06 0.10 -0.07 0.11 13 6 -0.01 -0.03 -0.03 -0.03 0.01 -0.02 -0.06 0.02 -0.00 14 6 -0.02 -0.02 -0.01 -0.01 -0.03 0.02 -0.02 -0.04 -0.03 15 6 -0.02 -0.09 0.10 0.11 -0.11 0.12 0.14 -0.05 -0.04 16 6 -0.01 0.06 0.03 -0.05 -0.02 0.03 -0.01 -0.05 -0.03 17 6 0.03 0.05 0.04 -0.09 -0.17 -0.01 0.05 0.06 0.00 18 6 0.05 0.13 0.04 -0.11 -0.24 -0.04 0.04 0.05 -0.01 19 6 -0.01 -0.04 -0.01 0.04 0.06 0.03 -0.01 -0.02 0.02 20 6 0.04 0.07 0.01 -0.07 -0.15 -0.02 0.02 0.04 0.01 21 6 0.03 -0.01 -0.00 -0.01 -0.03 0.01 -0.01 0.02 0.00 22 6 -0.01 -0.11 -0.04 0.07 0.15 0.05 -0.04 -0.03 0.01 23 6 -0.02 -0.13 -0.05 0.10 0.19 0.06 -0.05 -0.05 0.03 24 6 -0.02 -0.09 -0.05 0.07 0.14 0.05 -0.02 -0.04 0.04 25 6 0.01 0.01 -0.02 -0.01 -0.04 0.01 0.02 0.00 0.03 26 6 -0.01 0.01 -0.03 -0.06 -0.01 -0.04 -0.14 0.11 0.02 27 6 0.00 0.02 -0.02 -0.05 -0.02 -0.03 -0.12 0.08 0.08 28 6 0.00 -0.01 -0.03 -0.01 -0.01 -0.02 -0.03 0.00 0.08 29 6 -0.10 -0.21 -0.11 -0.03 -0.07 -0.07 0.03 0.01 -0.00 30 6 -0.08 -0.16 -0.10 -0.03 -0.05 -0.08 -0.01 0.05 -0.07 31 6 0.02 0.04 -0.03 -0.02 0.03 -0.05 -0.12 0.09 -0.06 32 1 -0.05 0.02 -0.01 -0.01 0.05 0.08 0.04 0.23 0.03 33 1 -0.06 -0.10 -0.01 0.10 0.05 -0.05 0.01 -0.15 -0.01 34 1 0.01 -0.01 -0.04 -0.03 -0.04 -0.06 -0.00 -0.05 -0.13 35 1 -0.02 -0.03 -0.05 -0.04 -0.09 -0.05 -0.06 -0.11 -0.06 36 1 0.04 -0.01 0.03 -0.08 -0.16 -0.00 0.06 0.10 0.02 37 1 0.05 0.02 0.01 -0.04 -0.07 -0.01 -0.00 0.03 -0.01 38 1 -0.01 -0.14 -0.04 0.10 0.22 0.06 -0.07 -0.04 0.01 39 1 -0.04 -0.12 -0.07 0.10 0.19 0.07 -0.02 -0.06 0.05 40 1 0.01 0.04 -0.02 -0.03 -0.10 0.00 0.04 0.01 0.03 41 1 0.03 0.07 0.00 -0.05 -0.00 -0.01 -0.16 0.08 0.14 42 1 -0.15 -0.31 -0.14 -0.03 -0.10 -0.07 0.09 -0.03 -0.00 43 1 -0.10 -0.22 -0.13 -0.03 -0.05 -0.09 0.03 0.04 -0.14 44 1 -0.03 -0.10 0.09 0.05 0.06 -0.06 0.08 -0.02 0.28 45 1 0.05 -0.14 0.01 0.02 0.06 -0.05 0.25 -0.15 0.10 46 1 -0.08 -0.14 0.24 0.11 -0.07 0.27 0.20 0.03 0.02 47 1 -0.08 -0.01 0.06 0.11 -0.12 0.07 0.19 -0.14 -0.09 48 1 0.11 -0.18 0.07 0.22 -0.21 0.09 0.18 -0.06 -0.04 16 17 18 A A A Frequencies -- 184.8291 204.3868 217.9264 Red. masses -- 4.9471 2.7852 1.5400 Frc consts -- 0.0996 0.0685 0.0431 IR Inten -- 1.4013 6.5245 0.5410 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 0.04 0.03 -0.04 -0.01 -0.01 -0.03 -0.02 0.00 2 9 -0.03 -0.04 -0.12 0.00 0.02 -0.05 0.00 0.00 -0.01 3 9 -0.03 -0.06 -0.11 0.00 0.01 -0.04 -0.01 -0.01 -0.03 4 8 0.05 -0.02 -0.09 0.01 0.01 -0.01 -0.01 0.01 0.02 5 7 -0.06 -0.00 0.19 0.01 -0.00 0.02 0.01 0.01 -0.02 6 7 0.01 0.03 0.11 0.02 0.01 0.01 -0.00 0.01 -0.01 7 7 -0.07 -0.10 -0.08 -0.00 -0.00 -0.01 0.02 0.02 0.01 8 7 0.00 0.06 0.04 -0.04 -0.05 0.07 -0.04 -0.06 -0.01 9 7 -0.03 -0.04 0.01 -0.06 -0.01 0.13 0.01 0.00 0.04 10 6 0.00 -0.02 -0.06 0.01 0.01 -0.00 0.01 0.00 0.00 11 6 -0.11 -0.09 0.07 -0.00 -0.01 0.01 0.02 0.02 -0.01 12 6 0.02 -0.09 0.14 0.01 -0.01 0.02 -0.01 0.02 -0.02 13 6 0.05 0.02 -0.01 0.00 0.01 -0.00 -0.00 0.00 0.01 14 6 0.03 0.06 0.03 0.01 -0.02 0.01 -0.01 -0.02 -0.02 15 6 -0.03 -0.00 0.12 0.05 0.05 -0.10 -0.00 0.01 -0.06 16 6 0.02 0.09 0.05 -0.01 -0.06 0.01 -0.04 -0.06 -0.02 17 6 -0.05 -0.10 -0.01 -0.06 0.06 0.05 -0.00 0.06 0.04 18 6 -0.03 -0.05 0.01 -0.07 0.01 0.09 -0.02 0.01 0.02 19 6 0.02 0.02 0.00 0.07 -0.02 -0.03 0.03 -0.03 0.01 20 6 -0.03 -0.05 0.00 -0.05 0.00 0.08 -0.00 0.01 0.03 21 6 -0.00 -0.02 0.01 0.03 -0.04 0.09 0.02 -0.01 0.04 22 6 0.03 0.03 0.01 0.11 -0.05 0.02 0.03 -0.03 0.01 23 6 0.04 0.05 0.00 0.09 -0.02 -0.06 0.02 -0.03 0.00 24 6 0.02 0.03 -0.00 0.00 0.02 -0.07 0.00 -0.01 -0.00 25 6 -0.02 -0.02 -0.00 -0.07 0.02 0.01 -0.01 0.01 0.02 26 6 0.06 0.09 -0.02 0.01 0.01 -0.02 0.02 0.02 0.00 27 6 0.07 0.12 -0.03 0.01 0.02 -0.02 0.03 0.04 0.01 28 6 0.04 0.05 -0.06 0.01 0.01 -0.03 0.01 0.02 -0.01 29 6 0.04 0.03 -0.07 0.01 0.00 -0.04 -0.00 -0.00 -0.01 30 6 0.04 0.03 -0.07 0.01 0.01 -0.03 0.00 0.00 -0.01 31 6 0.04 0.03 -0.06 0.01 0.01 -0.03 0.01 0.01 -0.00 32 1 0.06 -0.00 -0.16 0.01 0.02 -0.01 0.00 -0.01 0.02 33 1 -0.18 -0.13 0.11 -0.01 -0.02 0.01 0.04 0.03 -0.02 34 1 0.08 -0.02 -0.08 0.02 0.02 0.00 -0.03 -0.02 0.00 35 1 0.05 0.07 0.01 -0.00 -0.03 0.04 -0.00 -0.01 -0.02 36 1 -0.07 -0.17 -0.04 -0.08 0.12 0.06 0.01 0.12 0.05 37 1 -0.00 -0.04 0.01 0.05 -0.08 0.17 0.03 -0.01 0.06 38 1 0.05 0.04 0.01 0.18 -0.08 0.03 0.04 -0.04 0.02 39 1 0.02 0.04 -0.01 -0.02 0.04 -0.15 -0.01 -0.01 -0.03 40 1 -0.03 -0.03 -0.01 -0.14 0.05 0.00 -0.01 0.02 0.02 41 1 0.09 0.14 -0.03 0.01 0.02 -0.03 0.03 0.05 0.01 42 1 0.01 -0.01 -0.09 0.00 -0.00 -0.04 -0.02 -0.03 -0.02 43 1 0.02 -0.00 -0.07 0.01 0.00 -0.03 -0.01 -0.01 -0.01 44 1 -0.05 -0.13 0.26 0.01 -0.01 0.04 0.00 0.03 -0.04 45 1 0.09 -0.24 0.11 0.02 -0.03 0.01 -0.02 0.05 -0.01 46 1 -0.20 -0.16 0.34 0.29 0.28 -0.45 -0.28 -0.27 0.30 47 1 -0.19 0.20 -0.00 0.28 -0.23 0.13 -0.27 0.31 -0.45 48 1 0.23 -0.09 0.09 -0.38 0.17 -0.06 0.55 0.02 -0.06 19 20 21 A A A Frequencies -- 226.0132 251.3876 273.0831 Red. masses -- 5.4191 6.1080 7.5852 Frc consts -- 0.1631 0.2274 0.3333 IR Inten -- 3.5546 0.2478 1.0002 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 -0.15 -0.13 -0.02 5 7 0.02 0.01 0.03 0.00 -0.09 -0.19 -0.02 0.04 0.06 6 7 0.04 0.03 0.02 -0.08 -0.10 -0.11 -0.00 0.03 0.04 7 7 0.01 0.01 -0.01 -0.03 0.02 0.06 0.01 -0.02 -0.02 8 7 -0.11 -0.03 -0.08 0.01 0.09 0.02 -0.06 0.20 -0.04 9 7 0.07 0.04 -0.07 0.02 -0.04 0.03 0.15 -0.13 0.12 10 6 0.03 0.02 -0.01 -0.10 -0.03 0.05 0.02 -0.00 -0.02 11 6 0.01 -0.00 0.01 0.03 -0.03 -0.11 -0.02 0.01 0.03 12 6 0.00 0.01 0.03 -0.02 -0.02 -0.08 0.00 0.01 0.02 13 6 -0.03 0.02 0.01 -0.03 -0.01 -0.03 -0.04 0.02 -0.02 14 6 -0.09 0.01 -0.02 -0.03 0.01 -0.03 -0.06 0.09 -0.08 15 6 0.14 0.00 -0.04 0.01 -0.03 0.02 0.15 0.08 -0.07 16 6 -0.16 -0.02 -0.01 0.01 0.07 0.00 -0.08 0.16 -0.06 17 6 0.07 -0.01 0.09 -0.03 -0.03 -0.04 -0.09 0.01 -0.13 18 6 0.04 -0.00 -0.04 -0.01 0.01 -0.00 -0.04 0.06 -0.06 19 6 -0.07 -0.03 0.04 0.05 0.00 0.03 0.15 -0.07 0.16 20 6 0.08 0.04 -0.06 -0.01 -0.03 0.00 0.01 -0.03 -0.04 21 6 0.01 0.06 -0.07 0.01 -0.04 0.01 0.07 -0.07 -0.01 22 6 -0.09 0.01 -0.01 0.03 -0.01 0.02 0.08 -0.03 0.04 23 6 -0.09 -0.05 0.05 0.05 0.01 0.03 0.13 -0.04 0.13 24 6 0.00 -0.04 0.07 0.02 -0.01 0.02 0.07 -0.06 0.11 25 6 0.09 0.01 0.00 -0.01 -0.04 0.02 0.06 -0.08 0.06 26 6 0.07 0.02 -0.01 0.08 0.14 0.05 -0.02 -0.05 -0.02 27 6 0.09 0.06 -0.02 0.19 0.32 0.13 -0.07 -0.15 -0.04 28 6 0.04 0.03 -0.05 0.07 0.12 0.07 -0.03 -0.06 -0.01 29 6 0.01 0.00 -0.05 -0.03 -0.04 0.02 0.00 0.01 0.02 30 6 0.03 -0.00 -0.03 -0.01 0.00 0.03 -0.01 -0.01 0.02 31 6 0.06 -0.00 -0.02 0.04 0.07 0.05 -0.01 -0.04 0.00 32 1 0.04 0.03 -0.02 -0.17 -0.01 0.16 0.04 -0.02 -0.05 33 1 -0.00 -0.01 0.02 0.09 -0.02 -0.16 -0.04 0.02 0.05 34 1 -0.17 -0.06 0.03 -0.07 -0.04 -0.01 -0.20 -0.07 0.01 35 1 -0.10 -0.04 -0.10 -0.04 -0.02 -0.04 -0.07 0.05 -0.16 36 1 0.16 -0.00 0.15 -0.06 -0.08 -0.06 -0.13 -0.07 -0.16 37 1 0.00 0.11 -0.13 0.01 -0.05 0.02 0.07 -0.09 0.01 38 1 -0.16 0.02 -0.03 0.03 0.01 0.02 0.02 0.01 0.03 39 1 0.02 -0.06 0.13 0.01 -0.00 0.01 0.06 -0.06 0.08 40 1 0.16 0.01 0.01 -0.00 -0.05 0.01 0.13 -0.13 0.07 41 1 0.11 0.07 -0.04 0.23 0.40 0.16 -0.10 -0.20 -0.05 42 1 -0.02 -0.04 -0.06 -0.13 -0.23 -0.04 0.05 0.08 0.05 43 1 0.00 -0.03 -0.02 -0.06 -0.10 -0.01 0.01 0.03 0.03 44 1 0.01 0.04 0.05 -0.02 -0.02 -0.12 -0.01 0.01 0.05 45 1 0.01 -0.00 0.03 -0.00 0.07 -0.05 0.00 -0.04 0.00 46 1 0.37 0.27 -0.17 0.11 0.09 -0.07 0.18 0.16 0.06 47 1 0.35 -0.30 0.06 0.11 -0.14 0.15 0.16 0.00 -0.22 48 1 -0.09 0.03 -0.03 -0.16 -0.06 0.01 0.29 0.08 -0.07 22 23 24 A A A Frequencies -- 281.9528 284.2682 290.6059 Red. masses -- 5.5318 7.1087 4.5502 Frc consts -- 0.2591 0.3385 0.2264 IR Inten -- 0.3038 1.4882 5.0674 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.05 -0.07 0.00 -0.11 0.00 -0.04 -0.02 -0.11 2 9 0.00 0.00 0.02 0.01 -0.02 0.04 0.00 0.03 -0.05 3 9 -0.00 -0.03 0.01 0.01 -0.03 0.03 -0.03 0.02 -0.07 4 8 -0.05 -0.11 -0.07 -0.08 -0.20 -0.16 -0.02 0.14 0.18 5 7 -0.05 0.17 0.06 -0.09 0.23 0.07 0.07 -0.06 0.03 6 7 -0.04 0.10 0.03 -0.07 0.13 0.04 0.10 0.00 0.02 7 7 0.11 0.00 -0.02 0.15 -0.00 -0.03 -0.02 0.02 -0.01 8 7 -0.05 -0.16 -0.06 0.04 0.03 0.01 -0.02 -0.02 -0.06 9 7 0.07 0.09 0.06 -0.07 -0.08 -0.05 0.04 -0.06 0.02 10 6 0.06 -0.02 -0.02 0.07 -0.04 -0.03 0.04 0.06 -0.01 11 6 0.04 0.14 0.03 0.04 0.19 0.04 0.01 -0.06 0.02 12 6 0.01 0.03 0.01 0.01 0.03 0.00 -0.02 0.04 0.03 13 6 0.00 -0.02 -0.02 0.00 -0.03 -0.03 -0.04 0.02 0.03 14 6 -0.02 -0.03 -0.01 -0.03 -0.04 -0.01 -0.05 -0.04 -0.03 15 6 -0.10 -0.14 0.12 -0.02 -0.08 0.03 -0.17 -0.17 0.13 16 6 -0.00 -0.04 -0.03 0.00 -0.05 -0.01 -0.03 -0.03 -0.05 17 6 -0.07 -0.09 -0.08 0.11 0.21 0.10 0.03 0.16 -0.02 18 6 -0.06 -0.10 -0.04 0.06 0.10 0.03 0.01 0.06 -0.03 19 6 -0.02 -0.16 -0.02 0.03 0.15 0.01 0.05 0.01 0.06 20 6 0.02 0.09 0.03 -0.03 -0.08 -0.02 0.01 -0.02 -0.03 21 6 0.09 0.14 0.05 -0.09 -0.14 -0.04 0.00 -0.05 -0.03 22 6 0.03 -0.03 0.01 -0.02 0.02 -0.01 0.02 -0.00 -0.00 23 6 -0.04 -0.17 -0.02 0.05 0.17 0.02 0.05 0.02 0.05 24 6 0.00 -0.00 0.00 -0.01 0.00 -0.01 0.02 -0.02 0.04 25 6 0.06 0.15 0.05 -0.07 -0.14 -0.04 0.01 -0.06 0.00 26 6 0.00 0.02 0.00 0.00 0.01 -0.00 0.01 0.01 0.01 27 6 0.03 0.05 0.02 0.02 0.04 0.01 0.03 0.03 0.01 28 6 0.01 0.02 0.01 0.01 0.01 0.01 0.01 0.02 -0.00 29 6 -0.00 -0.00 0.00 -0.00 -0.01 0.00 0.01 0.00 -0.01 30 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.01 -0.00 -0.01 31 6 -0.00 0.01 0.01 0.00 0.01 0.01 0.01 -0.00 -0.01 32 1 0.09 -0.12 -0.05 0.11 -0.18 -0.07 0.04 0.12 -0.03 33 1 0.05 0.20 0.04 0.08 0.28 0.05 -0.03 -0.10 0.04 34 1 -0.05 -0.13 -0.09 -0.03 -0.13 -0.11 -0.11 0.07 0.13 35 1 -0.02 -0.04 -0.01 -0.05 -0.07 -0.00 -0.04 -0.04 -0.04 36 1 -0.09 -0.04 -0.08 0.15 0.29 0.13 0.04 0.25 0.00 37 1 0.14 0.22 0.09 -0.14 -0.24 -0.07 -0.02 -0.10 -0.04 38 1 0.03 -0.04 0.01 -0.02 0.02 -0.01 -0.02 0.01 -0.01 39 1 -0.00 0.01 -0.03 -0.01 -0.01 0.01 0.02 -0.03 0.04 40 1 0.09 0.23 0.06 -0.11 -0.22 -0.06 0.04 -0.10 0.00 41 1 0.03 0.07 0.02 0.02 0.04 0.01 0.04 0.05 0.02 42 1 -0.02 -0.03 -0.01 -0.02 -0.03 -0.01 0.01 -0.02 -0.01 43 1 -0.01 -0.02 -0.01 -0.01 -0.02 -0.01 0.00 -0.01 -0.01 44 1 -0.05 -0.04 0.01 -0.07 -0.09 0.01 0.05 0.13 0.02 45 1 0.03 0.01 0.01 0.06 0.01 0.00 -0.07 0.04 0.03 46 1 -0.04 -0.07 0.05 0.01 -0.04 0.01 -0.13 -0.13 0.08 47 1 -0.03 -0.16 0.38 0.01 -0.11 0.12 -0.12 -0.15 0.42 48 1 -0.32 -0.28 0.08 -0.10 -0.13 0.02 -0.40 -0.34 0.08 25 26 27 A A A Frequencies -- 315.4195 338.9174 377.1183 Red. masses -- 7.4222 8.5876 4.1394 Frc consts -- 0.4351 0.5812 0.3469 IR Inten -- 6.1393 5.8681 5.3858 Atom AN X Y Z X Y Z X Y Z 1 16 -0.17 -0.00 0.07 0.08 -0.02 0.00 -0.01 -0.06 -0.07 2 9 0.03 -0.06 0.14 0.18 -0.19 0.28 -0.00 -0.07 -0.00 3 9 0.06 -0.09 0.15 0.08 -0.07 0.07 0.03 0.05 -0.02 4 8 0.31 0.24 -0.23 -0.23 0.15 -0.15 -0.02 0.01 -0.05 5 7 -0.02 0.01 -0.02 0.07 -0.08 0.08 -0.02 -0.02 -0.09 6 7 -0.03 -0.01 -0.02 0.12 0.01 0.06 -0.08 -0.06 -0.07 7 7 0.01 -0.00 0.01 -0.05 0.00 -0.03 -0.02 -0.01 0.04 8 7 -0.12 0.01 -0.05 0.05 -0.05 -0.01 -0.03 -0.14 -0.04 9 7 0.07 -0.04 0.03 -0.04 0.02 -0.00 0.01 0.01 0.00 10 6 -0.01 -0.02 0.00 0.04 0.07 -0.01 -0.07 -0.04 0.03 11 6 0.00 0.01 -0.01 -0.02 -0.09 0.05 0.00 -0.00 -0.07 12 6 0.03 -0.05 -0.02 -0.07 0.10 0.00 0.04 -0.04 0.10 13 6 0.09 0.01 -0.07 -0.21 0.15 -0.11 -0.00 0.07 0.03 14 6 0.06 -0.03 -0.04 -0.13 0.02 -0.02 0.00 0.16 0.10 15 6 -0.09 -0.05 -0.02 0.01 -0.02 0.03 0.06 0.15 0.19 16 6 -0.11 0.01 -0.03 0.04 -0.03 -0.00 0.01 0.01 0.02 17 6 -0.02 0.07 0.04 0.03 -0.03 0.00 0.03 0.15 0.03 18 6 -0.04 0.02 -0.03 0.02 -0.03 0.01 -0.02 -0.03 -0.01 19 6 0.03 -0.03 0.07 0.00 0.01 -0.06 -0.01 -0.02 0.00 20 6 0.02 -0.00 -0.06 -0.04 0.00 0.07 0.00 -0.01 -0.02 21 6 0.03 -0.01 -0.05 -0.02 -0.00 0.08 0.01 0.01 -0.02 22 6 0.01 0.00 -0.01 0.01 -0.01 0.03 0.00 0.02 -0.01 23 6 0.03 -0.02 0.05 -0.00 0.01 -0.03 -0.01 -0.02 -0.00 24 6 0.03 -0.03 0.05 -0.03 0.02 -0.03 0.01 -0.00 0.00 25 6 0.04 -0.02 0.00 -0.06 0.03 0.02 0.02 0.01 -0.00 26 6 -0.01 0.02 -0.05 -0.02 0.05 -0.12 0.02 0.06 0.02 27 6 -0.02 0.03 -0.03 -0.01 0.02 -0.06 -0.03 -0.06 -0.01 28 6 -0.01 0.01 -0.01 0.02 0.01 -0.05 -0.03 -0.08 -0.02 29 6 -0.01 0.02 -0.01 0.02 0.02 -0.07 -0.01 -0.06 -0.02 30 6 -0.03 0.02 -0.00 -0.03 0.05 -0.10 0.04 0.05 0.00 31 6 -0.03 0.01 0.00 0.01 0.02 -0.09 0.05 0.07 0.01 32 1 -0.02 -0.04 0.02 0.05 0.15 -0.06 -0.10 -0.06 0.09 33 1 0.02 0.03 -0.02 -0.09 -0.16 0.07 0.05 0.01 -0.10 34 1 0.48 0.18 -0.24 -0.12 0.20 -0.11 0.01 -0.03 -0.07 35 1 0.14 0.05 -0.11 -0.25 -0.11 0.06 -0.00 0.16 0.13 36 1 0.03 0.09 0.08 0.03 -0.02 0.00 0.05 0.28 0.06 37 1 0.02 -0.01 -0.06 -0.02 -0.02 0.11 0.00 0.01 -0.02 38 1 -0.05 0.03 -0.02 0.07 -0.03 0.04 0.00 0.04 -0.01 39 1 0.03 -0.03 0.06 -0.04 0.03 -0.06 0.01 0.00 0.01 40 1 0.10 -0.05 0.01 -0.12 0.06 0.02 0.04 0.03 0.00 41 1 -0.01 0.05 -0.04 -0.01 0.02 -0.05 -0.04 -0.08 -0.01 42 1 -0.03 0.04 -0.01 0.03 0.01 -0.08 -0.02 -0.09 -0.03 43 1 -0.02 0.02 -0.01 -0.00 0.05 -0.13 0.06 0.07 0.00 44 1 -0.03 -0.10 0.07 0.05 0.29 0.06 -0.09 -0.10 0.37 45 1 0.12 -0.13 -0.04 -0.15 0.01 -0.04 0.34 -0.15 0.10 46 1 -0.09 -0.07 -0.15 0.01 0.02 0.18 0.10 0.22 0.29 47 1 -0.07 -0.02 0.14 0.00 -0.04 -0.06 0.10 0.10 0.22 48 1 -0.26 -0.06 -0.03 0.14 -0.09 0.01 0.08 0.05 0.16 28 29 30 A A A Frequencies -- 387.5151 393.5961 403.1928 Red. masses -- 4.3188 2.7670 6.4826 Frc consts -- 0.3821 0.2526 0.6209 IR Inten -- 4.0980 4.1191 11.3112 Atom AN X Y Z X Y Z X Y Z 1 16 -0.02 -0.03 -0.04 0.02 0.01 0.00 0.01 0.00 -0.01 2 9 0.04 0.09 0.03 0.04 0.04 0.02 0.09 -0.05 0.01 3 9 -0.04 -0.09 0.01 -0.03 -0.02 -0.07 0.04 -0.10 0.23 4 8 0.02 -0.07 -0.03 -0.03 0.08 0.01 -0.01 -0.08 0.29 5 7 0.01 -0.03 0.05 -0.02 0.03 -0.06 -0.02 0.02 -0.03 6 7 0.02 -0.01 0.04 -0.05 -0.00 -0.05 -0.04 -0.00 -0.03 7 7 -0.05 -0.02 -0.02 0.04 0.01 0.03 0.02 -0.00 0.01 8 7 -0.03 -0.09 -0.01 0.02 0.03 0.00 -0.01 0.01 0.03 9 7 0.01 0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.01 10 6 -0.01 0.01 -0.01 -0.01 -0.02 0.02 -0.01 -0.03 0.01 11 6 -0.04 -0.05 0.03 0.04 0.05 -0.04 0.01 0.04 -0.02 12 6 -0.01 0.05 -0.11 0.03 -0.07 0.14 0.05 -0.08 0.06 13 6 0.05 -0.01 0.00 -0.06 0.03 0.00 0.06 -0.05 0.04 14 6 0.04 0.10 0.08 -0.04 -0.02 -0.01 0.04 -0.01 0.01 15 6 0.06 0.13 0.10 -0.01 -0.02 -0.03 -0.00 0.00 -0.00 16 6 0.01 0.01 0.03 -0.00 -0.01 -0.01 0.00 0.00 0.01 17 6 0.01 0.10 0.02 -0.00 -0.03 -0.02 -0.01 0.00 0.01 18 6 -0.02 -0.02 -0.00 0.01 0.01 -0.00 -0.00 0.01 0.02 19 6 -0.02 -0.02 0.01 0.01 0.01 -0.00 -0.01 0.01 0.01 20 6 0.01 -0.02 -0.02 -0.00 0.01 0.01 0.02 -0.00 -0.01 21 6 0.01 0.01 -0.03 -0.00 -0.00 0.01 0.02 0.02 -0.01 22 6 0.00 0.02 -0.01 0.00 -0.01 0.00 -0.02 -0.02 -0.01 23 6 -0.01 -0.01 0.00 0.00 0.01 -0.00 -0.01 0.00 0.00 24 6 0.01 -0.00 0.01 -0.01 0.00 -0.00 0.02 0.02 0.01 25 6 0.03 0.01 -0.01 -0.01 -0.00 0.00 0.01 -0.03 -0.02 26 6 -0.03 -0.08 -0.02 -0.03 -0.03 -0.01 0.02 -0.00 -0.03 27 6 0.01 0.04 -0.00 0.00 -0.03 0.02 -0.09 0.10 -0.17 28 6 0.06 0.14 0.03 0.07 0.05 0.04 -0.11 0.13 -0.17 29 6 0.07 0.17 0.05 0.09 0.10 0.06 -0.08 0.15 -0.24 30 6 -0.10 -0.15 -0.04 -0.05 -0.12 -0.05 -0.07 0.05 -0.10 31 6 -0.09 -0.16 -0.05 -0.06 -0.11 -0.05 0.03 -0.00 -0.08 32 1 0.00 0.04 -0.04 -0.03 -0.07 0.06 -0.02 -0.06 0.03 33 1 -0.09 -0.09 0.05 0.09 0.09 -0.06 0.04 0.07 -0.03 34 1 0.02 -0.07 -0.04 0.01 0.10 0.02 -0.26 -0.14 0.21 35 1 0.06 0.14 0.09 -0.06 -0.05 -0.01 0.06 0.02 -0.00 36 1 0.02 0.19 0.05 -0.01 -0.07 -0.03 -0.03 -0.01 -0.01 37 1 0.01 0.01 -0.04 -0.00 -0.01 0.02 0.03 0.06 -0.03 38 1 -0.01 0.04 -0.01 0.00 -0.02 0.00 -0.04 -0.04 -0.02 39 1 0.02 0.00 0.02 -0.01 -0.00 -0.01 0.04 0.04 0.03 40 1 0.05 0.02 -0.00 -0.02 -0.01 0.00 0.01 -0.06 -0.02 41 1 0.01 0.02 -0.03 -0.03 -0.06 0.04 -0.00 0.09 -0.32 42 1 0.12 0.29 0.08 0.17 0.19 0.09 -0.15 0.19 -0.23 43 1 -0.14 -0.21 -0.05 -0.06 -0.17 -0.09 -0.14 0.04 0.01 44 1 0.11 0.08 -0.41 -0.14 -0.12 0.57 -0.06 -0.15 0.22 45 1 -0.33 0.18 -0.10 0.47 -0.27 0.13 0.26 -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 -- 407.4633 439.5499 463.6665 Red. masses -- 2.9243 5.5820 12.9681 Frc consts -- 0.2861 0.6354 1.6426 IR Inten -- 0.1842 2.9794 1.5331 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.01 -0.01 0.03 -0.08 0.00 -0.01 0.00 2 9 0.00 -0.00 -0.00 0.03 -0.02 0.02 -0.36 0.11 0.25 3 9 0.00 -0.00 0.01 -0.00 0.01 -0.03 0.41 -0.16 -0.20 4 8 -0.00 -0.00 0.02 -0.05 0.02 -0.04 -0.03 -0.02 0.14 5 7 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.01 6 7 -0.00 0.00 -0.00 0.01 0.01 0.00 -0.01 0.00 0.01 7 7 0.00 0.00 0.00 0.01 0.01 -0.00 -0.00 -0.01 -0.00 8 7 0.00 0.01 0.00 -0.00 0.03 0.25 -0.00 0.01 0.01 9 7 -0.00 0.01 -0.00 0.03 0.05 -0.05 0.00 0.02 -0.00 10 6 0.00 -0.00 0.00 0.02 0.01 -0.00 -0.00 -0.01 -0.00 11 6 0.00 0.00 -0.00 0.01 0.01 0.00 -0.01 0.00 0.01 12 6 0.00 -0.01 0.00 -0.02 0.01 0.03 0.02 -0.03 -0.03 13 6 0.00 -0.00 0.00 -0.07 -0.00 0.01 0.04 -0.01 -0.04 14 6 0.00 -0.01 -0.00 0.01 -0.11 0.09 0.02 0.02 -0.02 15 6 -0.00 -0.01 -0.01 -0.01 -0.02 -0.06 0.00 0.00 -0.00 16 6 0.00 0.00 0.00 0.06 -0.07 0.11 0.01 0.03 0.00 17 6 -0.00 -0.01 -0.00 -0.15 0.07 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 -0.04 0.07 0.01 -0.15 0.00 -0.00 0.00 22 6 0.09 0.18 0.03 -0.01 0.08 -0.06 0.01 0.03 0.01 23 6 -0.00 -0.00 -0.00 -0.05 -0.03 0.00 -0.01 -0.01 -0.00 24 6 -0.09 -0.18 -0.04 0.12 0.01 0.02 0.02 0.03 0.01 25 6 0.09 0.19 0.04 0.16 -0.04 -0.09 0.00 -0.00 -0.00 26 6 0.00 -0.00 -0.00 -0.04 -0.02 -0.01 -0.08 0.06 -0.08 27 6 -0.00 0.01 -0.01 0.01 0.03 0.03 -0.04 0.09 -0.19 28 6 -0.01 0.01 -0.01 0.01 -0.01 0.01 0.26 -0.06 -0.25 29 6 -0.00 0.01 -0.01 0.01 -0.03 -0.02 0.05 -0.04 0.01 30 6 -0.00 0.00 -0.00 0.03 0.03 -0.03 0.00 -0.03 0.11 31 6 0.00 0.00 -0.00 -0.00 0.00 -0.03 -0.27 0.10 0.16 32 1 0.00 -0.00 0.00 0.02 0.01 -0.00 0.00 -0.01 -0.01 33 1 0.00 0.01 -0.00 0.01 0.01 0.00 -0.01 0.01 0.01 34 1 -0.02 -0.00 0.01 0.10 0.18 0.08 -0.21 -0.07 0.08 35 1 0.00 -0.01 -0.01 -0.04 -0.16 0.16 0.02 0.02 -0.02 36 1 0.00 0.02 0.01 -0.30 0.10 0.02 0.01 0.03 0.02 37 1 -0.20 -0.41 -0.07 0.08 0.13 -0.25 0.01 0.03 0.01 38 1 0.19 0.40 0.07 -0.03 0.21 -0.05 0.04 0.07 0.02 39 1 -0.20 -0.41 -0.08 0.20 0.06 0.15 0.04 0.07 0.02 40 1 0.19 0.39 0.08 0.27 -0.00 -0.07 0.02 0.03 0.00 41 1 0.00 0.01 -0.02 0.02 0.07 0.06 -0.14 0.09 -0.00 42 1 -0.01 0.01 -0.01 0.02 -0.07 -0.02 -0.23 0.11 0.01 43 1 -0.01 0.00 0.00 0.06 0.07 -0.04 0.11 -0.02 -0.08 44 1 -0.01 -0.01 0.02 -0.02 0.03 0.07 -0.00 -0.04 0.04 45 1 0.02 -0.01 0.00 0.01 0.00 0.03 0.06 -0.09 -0.04 46 1 -0.00 -0.01 -0.01 -0.05 -0.09 -0.16 -0.00 -0.00 -0.01 47 1 -0.00 -0.00 -0.01 -0.05 0.01 -0.19 -0.00 0.01 0.01 48 1 -0.00 -0.00 -0.01 0.04 0.16 -0.01 -0.00 -0.01 -0.01 34 35 36 A A A Frequencies -- 470.5970 481.8437 535.8929 Red. masses -- 5.3102 3.2703 6.9798 Frc consts -- 0.6929 0.4474 1.1810 IR Inten -- 0.3992 6.9394 8.9228 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 -0.02 0.01 -0.01 -0.00 0.05 -0.03 0.01 4 8 -0.00 0.00 -0.02 -0.01 -0.03 -0.03 -0.02 0.01 -0.07 5 7 0.00 -0.00 -0.00 0.01 -0.01 -0.01 0.00 -0.00 -0.01 6 7 0.00 -0.00 -0.00 0.00 -0.02 -0.01 0.01 -0.01 -0.01 7 7 -0.00 0.00 0.00 -0.01 0.00 0.00 -0.00 0.01 0.01 8 7 -0.04 -0.12 0.04 -0.01 -0.01 0.03 0.02 0.00 0.03 9 7 -0.05 -0.10 -0.04 -0.01 -0.00 -0.01 0.19 -0.13 0.16 10 6 -0.00 0.00 0.00 -0.01 0.00 0.00 -0.00 0.01 0.01 11 6 -0.00 -0.00 -0.00 0.00 -0.02 -0.02 0.01 -0.01 -0.01 12 6 -0.00 0.01 0.00 -0.03 0.05 0.02 -0.03 0.05 0.06 13 6 -0.01 -0.00 0.02 0.02 0.04 0.03 -0.04 0.00 0.06 14 6 0.01 -0.01 0.08 0.03 -0.02 -0.02 -0.05 -0.03 0.04 15 6 0.01 0.04 0.04 -0.02 -0.05 -0.01 -0.00 0.00 0.01 16 6 -0.00 -0.09 0.03 0.01 -0.01 0.00 0.01 -0.07 0.00 17 6 -0.10 -0.11 -0.02 -0.03 -0.01 0.02 -0.07 -0.01 0.05 18 6 -0.02 0.05 0.07 -0.01 0.00 0.03 -0.09 0.06 -0.04 19 6 0.09 0.28 0.09 -0.01 0.03 0.01 0.14 -0.11 0.18 20 6 0.17 0.27 0.03 0.02 0.01 -0.00 -0.15 0.10 -0.14 21 6 0.04 0.02 -0.04 0.01 0.00 -0.01 -0.08 0.07 -0.19 22 6 -0.08 -0.16 -0.06 -0.01 -0.01 -0.01 -0.05 0.06 -0.18 23 6 0.04 0.09 0.02 -0.00 0.01 -0.00 0.06 -0.04 0.04 24 6 -0.05 -0.19 -0.03 0.01 -0.02 -0.00 -0.15 0.08 -0.03 25 6 0.07 0.01 -0.02 0.02 -0.00 -0.01 -0.16 0.09 -0.07 26 6 -0.03 -0.02 -0.01 0.11 0.19 0.07 0.04 -0.04 0.06 27 6 0.00 0.04 -0.00 -0.08 -0.14 -0.06 0.00 0.02 -0.06 28 6 0.02 -0.01 -0.02 0.04 0.07 0.01 -0.01 0.02 -0.08 29 6 0.00 -0.02 -0.02 0.05 0.09 0.02 -0.04 0.04 -0.04 30 6 0.02 0.02 0.00 -0.08 -0.15 -0.05 0.02 -0.05 0.10 31 6 -0.03 -0.01 -0.01 0.11 0.19 0.07 0.04 -0.06 0.08 32 1 -0.00 0.00 0.00 -0.02 0.02 0.01 -0.01 0.01 0.01 33 1 -0.00 -0.00 -0.00 0.01 -0.03 -0.02 0.02 -0.02 -0.03 34 1 0.04 0.00 -0.01 -0.02 -0.08 -0.06 0.22 0.24 0.10 35 1 -0.01 -0.01 0.12 0.02 -0.04 -0.02 -0.07 -0.04 0.08 36 1 -0.15 -0.09 -0.05 -0.05 -0.01 0.01 -0.07 -0.05 0.03 37 1 -0.07 -0.15 -0.11 0.00 -0.01 -0.03 -0.05 0.06 -0.12 38 1 -0.23 -0.41 -0.11 -0.02 -0.03 -0.01 -0.20 0.15 -0.21 39 1 -0.16 -0.46 -0.05 0.00 -0.04 0.01 -0.20 0.13 -0.19 40 1 0.00 -0.17 -0.06 0.02 -0.02 -0.01 -0.10 0.05 -0.06 41 1 0.02 0.08 0.02 -0.27 -0.47 -0.17 0.06 0.04 -0.14 42 1 -0.01 -0.01 -0.02 0.00 0.03 0.00 -0.15 0.12 -0.02 43 1 0.06 0.08 0.00 -0.29 -0.52 -0.17 -0.03 -0.03 0.21 44 1 0.00 0.01 -0.01 0.02 0.06 -0.10 -0.01 0.06 0.02 45 1 -0.02 0.02 0.01 -0.12 0.14 0.03 -0.05 0.11 0.08 46 1 0.01 0.04 0.03 -0.04 -0.08 -0.05 0.02 0.03 0.02 47 1 0.01 0.03 0.00 -0.03 -0.01 0.05 0.01 -0.04 -0.04 48 1 0.03 0.08 0.05 -0.07 -0.06 -0.02 0.03 0.04 0.02 37 38 39 A A A Frequencies -- 540.3927 568.7406 570.9799 Red. masses -- 4.8912 4.1453 3.6846 Frc consts -- 0.8416 0.7900 0.7078 IR Inten -- 21.0802 8.0775 27.7227 Atom AN X Y Z X Y Z X Y Z 1 16 -0.05 0.04 -0.03 0.05 -0.04 -0.01 0.00 -0.02 0.02 2 9 0.00 0.05 -0.11 -0.02 0.02 -0.06 0.01 0.01 0.02 3 9 0.08 -0.05 0.03 -0.01 -0.03 0.04 0.02 0.03 0.00 4 8 -0.04 0.03 -0.13 -0.04 0.07 0.02 -0.02 -0.05 -0.02 5 7 0.00 -0.00 -0.01 0.00 -0.00 0.01 0.00 0.00 -0.00 6 7 0.01 -0.02 -0.02 -0.00 0.03 0.04 0.00 -0.04 -0.03 7 7 -0.00 0.01 0.01 0.01 -0.01 -0.02 -0.02 0.01 0.01 8 7 0.02 0.02 -0.02 -0.04 -0.00 0.02 -0.01 0.01 0.01 9 7 -0.07 0.06 -0.06 -0.04 -0.06 -0.03 -0.04 -0.06 -0.01 10 6 -0.00 0.01 0.01 0.02 -0.00 -0.01 -0.02 -0.00 0.01 11 6 0.02 -0.02 -0.02 -0.01 0.02 0.04 0.01 -0.03 -0.03 12 6 -0.06 0.08 0.10 0.04 -0.10 -0.11 -0.03 0.09 0.08 13 6 -0.06 0.02 0.08 -0.03 -0.02 -0.14 0.04 0.07 0.05 14 6 -0.09 -0.02 0.02 -0.06 0.05 -0.06 0.09 0.00 -0.07 15 6 -0.01 -0.01 0.01 0.00 0.01 -0.01 -0.01 -0.06 -0.05 16 6 -0.04 -0.06 -0.01 0.01 0.10 0.01 0.03 0.07 -0.01 17 6 0.03 -0.01 -0.05 -0.02 0.05 0.06 -0.00 0.04 0.04 18 6 0.05 0.00 0.00 -0.06 -0.08 0.01 -0.03 -0.05 -0.00 19 6 -0.06 0.01 -0.08 0.07 0.21 0.05 0.10 0.18 0.03 20 6 0.05 -0.05 0.05 -0.03 -0.08 -0.01 -0.04 -0.08 -0.02 21 6 0.02 -0.04 0.07 0.04 0.05 0.02 0.03 0.05 0.01 22 6 0.03 -0.01 0.08 -0.01 -0.05 -0.00 -0.02 -0.03 0.00 23 6 -0.02 0.02 -0.01 -0.06 -0.13 -0.03 -0.07 -0.13 -0.02 24 6 0.06 -0.02 0.02 -0.00 -0.05 -0.01 -0.02 -0.03 -0.00 25 6 0.05 -0.05 0.03 0.04 0.05 0.01 0.03 0.05 0.01 26 6 0.08 -0.07 0.11 0.04 -0.08 -0.06 0.05 0.11 0.04 27 6 0.02 0.03 -0.10 0.07 -0.05 -0.03 0.00 0.03 0.01 28 6 -0.04 0.02 -0.13 0.05 0.11 0.03 -0.10 -0.17 -0.06 29 6 -0.09 0.07 -0.04 -0.08 -0.01 0.06 0.04 0.05 0.01 30 6 0.03 -0.08 0.20 -0.03 -0.00 0.09 -0.00 -0.02 -0.02 31 6 0.07 -0.14 0.14 0.06 0.04 0.07 -0.07 -0.11 -0.05 32 1 -0.01 0.02 0.02 0.03 -0.01 -0.03 -0.03 0.01 0.03 33 1 0.03 -0.03 -0.04 -0.04 0.05 0.07 0.02 -0.06 -0.06 34 1 0.26 0.26 0.05 0.00 0.31 0.16 -0.09 -0.20 -0.12 35 1 -0.11 -0.03 0.04 -0.07 0.04 -0.06 0.08 -0.02 -0.10 36 1 0.03 -0.05 -0.05 -0.05 0.13 0.06 0.00 0.06 0.04 37 1 0.01 -0.03 0.05 0.14 0.25 0.06 0.13 0.26 0.04 38 1 0.09 -0.03 0.09 0.08 0.11 0.03 0.07 0.15 0.03 39 1 0.08 -0.03 0.08 0.08 0.11 0.03 0.07 0.14 0.03 40 1 0.03 -0.03 0.02 0.13 0.26 0.05 0.13 0.26 0.05 41 1 0.15 0.09 -0.25 0.03 -0.15 -0.10 0.09 0.20 0.08 42 1 -0.27 0.26 -0.01 -0.24 -0.17 -0.00 0.23 0.37 0.11 43 1 -0.05 -0.02 0.42 -0.14 -0.13 0.11 0.12 0.19 0.04 44 1 -0.03 0.11 0.07 -0.02 -0.09 0.12 0.01 0.10 -0.01 45 1 -0.06 0.15 0.12 0.17 -0.30 -0.16 -0.08 0.18 0.10 46 1 0.03 0.05 0.06 0.04 0.08 0.07 -0.07 -0.15 -0.10 47 1 0.02 -0.07 -0.05 0.03 -0.05 -0.04 -0.06 0.05 0.07 48 1 0.04 -0.01 0.00 0.05 -0.04 -0.03 -0.10 -0.11 -0.06 40 41 42 A A A Frequencies -- 576.1815 582.4285 604.9002 Red. masses -- 6.0191 4.8495 1.3619 Frc consts -- 1.1773 0.9693 0.2936 IR Inten -- 1.1031 4.7944 168.9186 Atom AN X Y Z X Y Z X Y Z 1 16 -0.04 0.03 -0.02 -0.07 0.04 -0.01 -0.01 0.01 0.01 2 9 0.01 -0.02 0.03 0.01 -0.03 0.03 -0.01 0.00 0.02 3 9 -0.00 -0.01 -0.03 -0.00 -0.00 -0.04 -0.01 0.01 0.00 4 8 0.04 -0.01 -0.00 0.05 -0.02 -0.01 -0.01 -0.05 0.01 5 7 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 6 7 0.00 0.01 -0.00 0.00 0.00 -0.01 -0.00 0.00 0.00 7 7 0.01 0.01 0.00 0.01 0.01 0.00 -0.00 -0.01 -0.00 8 7 0.06 0.03 -0.00 0.10 0.04 -0.05 0.01 0.00 -0.01 9 7 -0.08 -0.03 0.10 0.03 -0.06 -0.05 -0.00 -0.00 -0.00 10 6 0.01 0.00 -0.00 0.01 0.01 0.00 -0.00 -0.00 -0.00 11 6 0.01 0.01 0.00 0.01 0.01 -0.00 -0.01 0.00 0.00 12 6 -0.02 0.00 0.02 -0.03 0.01 0.04 0.03 -0.02 -0.03 13 6 -0.03 -0.06 0.07 -0.03 -0.06 0.10 0.03 0.00 -0.01 14 6 -0.02 -0.06 0.12 -0.03 -0.06 0.12 -0.01 0.02 -0.01 15 6 0.01 0.03 0.03 0.01 0.03 0.04 -0.01 0.02 0.02 16 6 -0.01 -0.08 0.03 -0.02 -0.10 0.02 -0.02 -0.09 -0.04 17 6 0.03 0.01 -0.04 0.08 0.00 -0.09 0.00 -0.01 -0.01 18 6 0.04 0.01 -0.03 0.08 0.03 -0.06 0.01 0.02 -0.00 19 6 0.34 0.04 -0.31 -0.08 0.16 0.22 -0.00 0.01 0.00 20 6 0.01 -0.08 -0.10 -0.10 -0.08 0.04 -0.00 -0.01 0.00 21 6 0.04 0.01 -0.06 -0.06 0.04 0.05 -0.00 -0.01 0.00 22 6 -0.10 0.01 0.14 0.05 -0.00 -0.11 0.00 0.00 0.00 23 6 -0.12 -0.08 0.08 -0.00 -0.14 -0.09 -0.00 -0.01 -0.00 24 6 -0.15 0.03 0.12 0.08 -0.02 -0.08 0.01 0.00 0.00 25 6 0.03 0.03 -0.06 -0.04 0.03 0.08 0.00 -0.00 0.00 26 6 -0.08 -0.05 0.02 -0.09 -0.05 0.03 0.02 0.05 -0.00 27 6 -0.06 0.01 0.00 -0.08 0.02 0.01 0.01 0.00 0.01 28 6 0.05 0.09 0.02 0.06 0.09 0.02 -0.03 -0.05 -0.01 29 6 0.02 -0.03 -0.06 0.03 -0.03 -0.07 0.02 0.01 0.01 30 6 0.04 0.01 -0.04 0.05 0.01 -0.05 -0.02 -0.00 -0.04 31 6 0.02 0.06 -0.00 0.02 0.05 -0.01 -0.02 0.02 -0.02 32 1 0.01 -0.00 0.00 0.00 0.00 0.01 -0.00 -0.00 -0.00 33 1 0.01 0.01 -0.00 0.02 0.01 -0.01 -0.01 -0.00 0.00 34 1 0.13 0.02 0.03 0.11 -0.09 -0.03 0.29 0.74 0.52 35 1 -0.02 -0.05 0.14 -0.02 -0.04 0.14 -0.01 0.03 0.02 36 1 0.05 -0.08 -0.05 0.15 -0.14 -0.08 -0.00 -0.07 -0.02 37 1 0.09 0.23 -0.16 0.08 0.23 0.20 0.01 0.02 0.01 38 1 -0.15 0.23 0.15 0.25 0.18 -0.06 0.02 0.03 0.01 39 1 -0.05 0.14 0.25 0.15 0.23 -0.15 0.02 0.02 0.01 40 1 0.24 0.12 -0.01 -0.03 0.30 0.10 0.01 0.02 0.01 41 1 -0.11 -0.07 -0.01 -0.13 -0.06 -0.01 0.02 0.03 0.03 42 1 -0.05 -0.21 -0.12 -0.04 -0.22 -0.13 0.10 0.08 0.04 43 1 -0.00 -0.09 -0.10 0.02 -0.08 -0.10 0.01 0.02 -0.06 44 1 -0.00 -0.01 -0.06 0.00 0.01 -0.08 0.02 -0.04 -0.06 45 1 -0.07 0.09 0.05 -0.10 0.14 0.07 -0.01 -0.00 -0.02 46 1 0.02 0.03 -0.03 0.03 0.04 -0.01 0.01 0.06 0.09 47 1 0.01 -0.02 -0.09 0.02 -0.02 -0.08 0.01 0.00 0.05 48 1 0.05 0.16 0.07 0.05 0.16 0.07 0.00 -0.06 0.00 43 44 45 A A A Frequencies -- 625.3036 636.7803 648.7938 Red. masses -- 3.1967 5.0646 4.2178 Frc consts -- 0.7364 1.2100 1.0460 IR Inten -- 11.7714 6.1059 8.6440 Atom AN X Y Z X Y Z X Y Z 1 16 -0.09 -0.01 0.01 0.15 -0.05 -0.02 -0.03 0.01 0.03 2 9 0.00 -0.00 0.00 0.00 -0.02 0.05 -0.01 0.01 -0.02 3 9 -0.00 -0.01 -0.01 -0.03 0.01 -0.03 0.00 -0.03 0.01 4 8 -0.06 -0.04 -0.00 0.11 -0.06 -0.02 -0.06 -0.04 -0.00 5 7 -0.01 0.01 0.01 -0.03 0.04 0.03 -0.07 0.12 0.12 6 7 0.01 -0.01 -0.01 0.02 -0.03 -0.05 0.06 -0.10 -0.09 7 7 -0.00 0.01 0.01 -0.01 0.03 0.03 -0.06 0.06 0.07 8 7 0.07 -0.04 -0.01 -0.16 0.08 -0.02 0.00 -0.03 0.00 9 7 0.02 -0.00 0.02 -0.03 0.02 -0.04 0.01 -0.00 -0.00 10 6 0.00 0.01 0.00 -0.00 0.01 0.01 -0.01 0.01 0.01 11 6 0.01 -0.01 -0.01 0.03 -0.03 -0.05 0.06 -0.11 -0.10 12 6 -0.02 0.03 0.04 -0.04 0.05 0.09 -0.02 0.09 0.07 13 6 -0.02 -0.00 0.01 0.01 -0.05 0.11 0.06 0.08 -0.03 14 6 0.09 -0.06 0.02 -0.10 0.05 -0.08 0.16 0.05 -0.07 15 6 0.00 -0.05 -0.06 -0.01 -0.02 -0.04 0.01 0.00 0.00 16 6 0.14 0.20 0.09 -0.14 0.13 -0.05 0.03 -0.09 -0.07 17 6 0.06 0.06 -0.02 -0.05 0.02 0.07 -0.01 -0.03 0.00 18 6 -0.02 -0.17 -0.08 -0.09 -0.07 -0.03 0.02 0.09 0.05 19 6 0.02 -0.03 -0.01 -0.05 0.02 -0.00 -0.02 0.01 0.03 20 6 0.00 0.05 0.01 0.02 0.00 0.01 0.00 -0.01 -0.01 21 6 -0.03 0.06 0.00 0.06 -0.01 0.04 0.03 -0.04 -0.01 22 6 -0.03 -0.01 -0.05 0.03 -0.04 0.05 0.02 0.01 0.03 23 6 0.04 0.06 0.00 0.01 0.02 0.01 -0.02 -0.02 0.01 24 6 -0.01 -0.03 -0.01 0.02 -0.03 0.01 -0.03 0.03 -0.00 25 6 -0.00 0.03 0.03 0.03 0.00 0.02 -0.01 -0.00 -0.05 26 6 -0.02 -0.03 0.00 -0.10 -0.05 0.07 -0.00 -0.07 -0.08 27 6 -0.02 -0.01 -0.00 -0.12 0.02 0.01 0.04 -0.08 -0.02 28 6 0.02 0.05 0.01 0.05 0.11 0.03 0.09 0.14 0.06 29 6 -0.00 -0.02 -0.02 0.05 -0.05 -0.11 -0.07 -0.06 0.03 30 6 0.02 0.01 0.00 0.11 0.00 -0.04 -0.03 0.10 0.02 31 6 0.00 -0.00 0.00 -0.02 -0.01 -0.01 -0.04 -0.04 -0.03 32 1 -0.00 0.01 0.01 -0.01 0.01 0.02 -0.01 0.01 0.00 33 1 0.03 -0.04 -0.04 0.10 -0.11 -0.13 0.20 -0.34 -0.33 34 1 0.19 0.48 0.34 0.32 0.25 0.19 -0.10 0.07 0.05 35 1 0.06 -0.11 -0.00 -0.00 0.13 -0.21 0.14 0.03 -0.05 36 1 0.21 0.33 0.12 -0.10 0.25 0.08 -0.05 -0.21 -0.05 37 1 -0.09 -0.08 -0.00 0.03 -0.08 0.05 0.05 0.02 -0.02 38 1 -0.11 -0.18 -0.08 0.03 -0.13 0.05 0.03 0.09 0.05 39 1 -0.09 -0.17 -0.07 -0.01 -0.10 0.02 0.01 0.09 0.02 40 1 -0.08 -0.09 0.01 0.01 -0.05 0.01 0.02 0.04 -0.04 41 1 -0.03 -0.03 -0.02 -0.16 -0.04 -0.01 -0.02 -0.17 -0.05 42 1 -0.05 -0.09 -0.04 -0.01 -0.23 -0.17 -0.20 -0.30 -0.04 43 1 0.01 -0.01 0.00 0.12 -0.01 -0.06 -0.02 0.11 0.02 44 1 -0.03 0.03 0.07 -0.01 0.01 -0.11 -0.07 0.07 0.15 45 1 0.00 0.03 0.04 -0.17 0.22 0.13 0.01 -0.02 0.04 46 1 -0.06 -0.17 -0.21 0.04 0.09 0.08 -0.08 -0.12 -0.01 47 1 -0.07 0.05 -0.09 0.03 -0.09 -0.03 -0.05 0.18 0.22 48 1 -0.04 0.11 -0.02 0.02 -0.12 -0.06 -0.11 -0.15 -0.04 46 47 48 A A A Frequencies -- 660.5014 665.9800 689.5625 Red. masses -- 6.7409 3.8374 3.6173 Frc consts -- 1.7327 1.0028 1.0134 IR Inten -- 6.2342 33.4931 39.5869 Atom AN X Y Z X Y Z X Y Z 1 16 0.03 -0.00 -0.01 -0.01 0.00 -0.02 0.00 0.00 -0.00 2 9 -0.00 0.00 -0.00 -0.01 0.00 -0.00 0.00 0.00 -0.01 3 9 0.01 -0.00 0.01 0.01 0.01 0.01 0.01 -0.01 0.00 4 8 0.02 0.01 0.01 0.04 0.03 0.02 0.02 -0.00 0.01 5 7 -0.06 0.07 0.08 -0.11 0.11 0.13 -0.05 0.06 0.06 6 7 0.04 -0.04 -0.05 0.08 -0.04 -0.07 0.11 -0.14 -0.15 7 7 -0.02 0.06 0.04 -0.01 0.11 0.08 0.12 -0.15 -0.16 8 7 -0.03 0.03 0.04 0.03 0.01 -0.01 0.00 0.01 0.00 9 7 -0.04 0.01 0.04 0.01 -0.01 -0.00 0.00 -0.00 -0.00 10 6 0.02 0.01 -0.00 0.05 0.02 -0.02 -0.10 0.18 0.16 11 6 0.05 -0.06 -0.06 0.10 -0.09 -0.08 -0.03 0.07 0.06 12 6 -0.03 -0.03 -0.01 -0.09 -0.12 -0.06 -0.04 -0.02 0.02 13 6 0.01 -0.01 -0.02 -0.03 -0.08 -0.04 -0.00 -0.01 -0.01 14 6 -0.04 0.01 0.00 -0.13 -0.05 0.07 -0.02 -0.01 0.01 15 6 -0.00 0.01 0.01 -0.01 0.02 0.02 -0.00 0.01 0.01 16 6 -0.05 -0.04 -0.01 -0.00 0.04 0.07 -0.01 -0.00 0.01 17 6 -0.04 0.01 0.03 0.03 0.01 -0.02 0.00 0.00 -0.00 18 6 -0.02 0.00 0.01 0.01 -0.05 -0.03 -0.00 -0.02 -0.01 19 6 0.15 -0.04 -0.21 -0.03 0.00 0.05 -0.00 -0.00 0.00 20 6 -0.04 0.02 0.06 0.01 -0.00 -0.01 -0.00 -0.00 -0.00 21 6 -0.28 0.14 -0.02 0.06 -0.02 0.01 0.00 0.00 0.00 22 6 -0.09 0.09 -0.25 0.02 -0.03 0.05 -0.00 -0.00 0.00 23 6 0.04 -0.01 -0.05 -0.00 0.01 0.01 0.00 0.00 0.00 24 6 0.25 -0.14 0.06 -0.07 0.03 -0.02 -0.00 -0.00 -0.00 25 6 0.08 -0.10 0.30 -0.02 0.04 -0.07 0.00 0.01 -0.00 26 6 0.02 0.01 -0.03 0.03 0.03 -0.01 0.01 -0.00 -0.02 27 6 0.04 -0.01 0.00 0.05 0.03 0.01 0.03 -0.01 0.00 28 6 -0.01 -0.02 0.00 -0.06 -0.12 -0.03 0.00 -0.01 0.00 29 6 -0.01 0.01 0.03 0.02 0.05 0.03 -0.02 0.01 0.03 30 6 -0.04 0.01 -0.01 -0.05 -0.04 -0.03 -0.04 0.02 -0.01 31 6 -0.00 0.02 -0.01 0.03 0.07 0.01 -0.00 0.01 -0.01 32 1 0.03 -0.02 -0.03 0.10 -0.06 -0.08 -0.34 0.54 0.52 33 1 0.16 -0.20 -0.21 0.31 -0.32 -0.36 -0.10 0.21 0.18 34 1 -0.04 -0.09 -0.06 -0.00 -0.10 -0.06 0.01 -0.02 -0.01 35 1 -0.03 0.02 0.01 -0.12 -0.03 0.09 -0.02 0.00 0.02 36 1 -0.11 -0.01 -0.02 0.08 0.09 0.02 0.01 0.03 0.01 37 1 -0.26 0.12 0.04 0.05 -0.04 -0.01 0.00 -0.00 0.00 38 1 -0.04 0.06 -0.24 -0.01 -0.05 0.04 -0.01 -0.02 -0.00 39 1 0.24 -0.12 0.01 -0.08 -0.00 -0.02 -0.01 -0.01 -0.00 40 1 0.03 -0.07 0.29 -0.02 0.01 -0.07 -0.00 -0.00 -0.00 41 1 0.04 0.00 0.01 0.09 0.11 0.05 0.03 -0.01 0.01 42 1 0.01 0.03 0.04 0.12 0.21 0.09 -0.00 0.01 0.03 43 1 -0.03 0.01 -0.02 -0.07 -0.08 -0.05 -0.04 0.02 -0.02 44 1 -0.06 -0.06 -0.01 -0.13 -0.19 -0.08 -0.04 -0.03 -0.01 45 1 -0.05 -0.07 -0.03 -0.14 -0.17 -0.08 -0.08 -0.03 0.01 46 1 0.03 0.06 0.05 0.08 0.14 0.03 0.02 0.03 0.01 47 1 0.02 -0.03 -0.01 0.05 -0.14 -0.18 0.01 -0.03 -0.03 48 1 0.03 -0.00 0.01 0.11 0.17 0.06 0.02 0.03 0.01 49 50 51 A A A Frequencies -- 699.2688 709.0519 736.5390 Red. masses -- 5.8515 5.7026 3.4258 Frc consts -- 1.6858 1.6892 1.0950 IR Inten -- 16.3952 39.2371 4.0982 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 -0.02 0.00 -0.04 0.02 0.03 -0.02 0.01 -0.01 2 9 -0.03 -0.00 0.04 -0.05 0.01 0.05 -0.02 0.03 0.02 3 9 -0.08 0.04 0.02 -0.12 0.06 0.04 -0.03 0.01 0.02 4 8 -0.06 0.03 -0.00 -0.08 0.06 0.00 0.02 0.01 0.01 5 7 -0.03 0.03 0.04 -0.03 0.05 0.05 -0.01 -0.01 -0.00 6 7 0.04 -0.03 -0.03 0.03 -0.04 -0.02 0.01 0.01 -0.00 7 7 0.02 -0.01 -0.02 -0.00 -0.01 -0.01 0.02 0.01 -0.00 8 7 -0.08 -0.23 -0.06 0.09 0.12 0.07 0.05 -0.01 0.03 9 7 -0.01 -0.01 0.00 0.01 0.00 0.01 0.01 -0.01 0.01 10 6 -0.00 0.03 0.02 -0.01 0.02 0.02 0.01 0.01 -0.00 11 6 0.01 -0.00 0.00 0.00 -0.01 -0.00 0.01 0.01 0.01 12 6 -0.01 -0.06 -0.06 0.05 -0.05 -0.11 -0.02 -0.08 -0.04 13 6 -0.02 -0.01 -0.05 0.02 0.04 -0.09 0.01 0.00 -0.02 14 6 0.05 0.00 -0.02 0.07 0.07 -0.08 -0.11 -0.00 -0.01 15 6 0.01 -0.02 -0.03 0.01 0.04 0.02 -0.02 -0.00 0.00 16 6 0.09 0.22 0.07 0.03 -0.21 -0.10 0.04 -0.01 0.03 17 6 -0.03 -0.06 -0.01 0.01 0.05 0.02 -0.01 -0.04 -0.02 18 6 0.08 0.26 0.10 -0.05 -0.15 -0.02 0.01 -0.03 0.02 19 6 0.02 0.01 -0.01 -0.00 -0.02 0.00 0.02 0.01 0.01 20 6 0.03 0.06 0.01 -0.03 -0.07 -0.01 0.04 0.05 0.02 21 6 -0.06 -0.08 -0.03 0.03 0.07 0.01 -0.03 -0.02 -0.01 22 6 0.02 0.07 -0.01 -0.03 -0.05 -0.01 0.00 0.04 0.00 23 6 -0.05 -0.10 -0.02 0.04 0.09 0.02 -0.04 -0.06 -0.01 24 6 0.05 0.05 0.02 -0.03 -0.04 -0.02 0.01 0.04 -0.01 25 6 -0.03 -0.10 -0.01 0.03 0.07 0.00 -0.01 -0.03 -0.03 26 6 -0.05 -0.02 0.06 -0.03 -0.01 0.04 0.15 0.22 0.06 27 6 -0.09 0.08 -0.01 -0.09 0.07 -0.03 -0.01 -0.06 -0.03 28 6 -0.04 -0.02 -0.03 -0.03 0.01 -0.02 0.05 0.11 0.03 29 6 0.12 -0.00 -0.11 0.14 -0.02 -0.13 -0.02 -0.09 -0.05 30 6 0.18 -0.14 0.04 0.24 -0.17 0.07 0.06 0.04 0.01 31 6 0.04 0.01 0.08 0.03 -0.03 0.10 -0.11 -0.19 -0.06 32 1 -0.03 0.08 0.07 -0.03 0.06 0.04 0.01 -0.00 -0.00 33 1 0.04 -0.02 -0.03 0.02 -0.07 -0.05 0.03 0.01 -0.00 34 1 0.02 0.20 0.11 -0.25 -0.17 -0.16 -0.02 -0.06 -0.04 35 1 0.04 -0.02 -0.07 0.04 0.06 0.02 -0.12 0.01 0.07 36 1 -0.12 -0.32 -0.11 0.01 0.02 0.02 0.12 0.35 0.13 37 1 -0.01 0.02 -0.02 0.01 0.05 -0.01 -0.07 -0.09 -0.04 38 1 0.12 0.30 0.04 -0.11 -0.20 -0.04 0.01 0.08 0.01 39 1 0.16 0.28 0.07 -0.11 -0.21 -0.05 0.04 0.08 0.01 40 1 0.02 0.01 0.01 0.00 0.03 -0.01 -0.05 -0.08 -0.04 41 1 -0.05 0.13 -0.02 -0.06 0.10 -0.06 -0.21 -0.43 -0.18 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 0.26 0.37 0.11 44 1 -0.04 -0.08 0.02 -0.01 -0.06 0.04 -0.02 -0.10 -0.11 45 1 0.02 -0.15 -0.09 0.10 -0.23 -0.16 -0.08 -0.05 -0.03 46 1 -0.03 -0.08 -0.10 -0.03 0.01 0.13 0.06 0.12 0.10 47 1 -0.03 0.04 -0.03 0.00 0.12 0.21 0.04 -0.14 -0.09 48 1 -0.03 0.04 -0.02 -0.04 -0.20 -0.04 0.07 -0.02 -0.00 52 53 54 A A A Frequencies -- 737.6627 754.6740 764.0479 Red. masses -- 2.1199 4.8870 6.1178 Frc consts -- 0.6796 1.6399 2.1042 IR Inten -- 22.2047 43.2746 57.0713 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.01 0.01 -0.01 0.01 -0.03 -0.00 0.00 -0.01 2 9 -0.00 -0.00 -0.00 -0.11 0.04 0.06 0.21 -0.07 -0.11 3 9 -0.00 0.00 0.00 -0.07 0.02 0.05 0.12 -0.03 -0.10 4 8 -0.01 0.00 -0.00 0.05 -0.02 0.01 -0.01 0.02 0.02 5 7 0.01 0.01 0.01 0.05 0.11 0.05 0.01 0.12 0.08 6 7 -0.00 -0.01 0.00 -0.04 -0.08 0.00 -0.01 -0.07 -0.01 7 7 -0.01 -0.01 0.00 -0.10 -0.06 0.01 -0.06 -0.04 0.00 8 7 0.01 0.06 0.02 0.02 -0.03 0.01 0.00 -0.00 0.01 9 7 -0.01 -0.01 -0.00 0.02 -0.01 0.01 0.01 -0.01 0.01 10 6 -0.01 -0.01 0.00 -0.08 -0.06 0.02 -0.06 -0.03 0.02 11 6 -0.01 -0.00 -0.00 -0.07 -0.02 -0.05 -0.04 -0.01 -0.04 12 6 0.03 0.03 -0.00 0.28 0.20 -0.01 0.27 0.00 -0.15 13 6 0.00 0.01 -0.00 0.05 0.07 0.00 0.03 0.05 -0.01 14 6 0.03 0.01 -0.00 -0.20 -0.03 0.07 -0.05 -0.00 0.02 15 6 0.01 0.01 0.01 -0.04 -0.09 -0.06 -0.01 -0.05 -0.03 16 6 -0.01 -0.05 -0.03 -0.01 0.03 0.08 -0.01 0.00 0.02 17 6 -0.03 -0.08 -0.03 0.02 -0.01 -0.00 0.01 -0.00 0.00 18 6 -0.02 -0.05 -0.02 0.03 0.00 0.02 0.01 -0.01 0.01 19 6 0.02 0.04 0.01 0.01 -0.01 0.01 0.01 -0.00 0.01 20 6 0.06 0.12 0.02 0.01 -0.02 0.01 0.01 -0.01 0.01 21 6 -0.02 -0.05 -0.01 -0.02 0.01 0.01 -0.02 0.01 0.01 22 6 0.03 0.07 0.01 -0.02 0.00 0.00 -0.01 0.01 0.01 23 6 -0.06 -0.13 -0.02 -0.00 0.02 -0.00 -0.01 0.00 -0.01 24 6 0.03 0.07 0.02 -0.01 -0.00 -0.02 0.00 0.00 -0.02 25 6 -0.03 -0.06 -0.01 0.00 0.01 -0.03 0.00 0.00 -0.02 26 6 -0.04 -0.07 -0.02 0.07 -0.07 -0.05 -0.15 0.13 0.10 27 6 0.01 0.02 0.00 0.12 -0.06 -0.03 -0.27 0.13 0.05 28 6 -0.02 -0.03 -0.01 -0.01 0.00 -0.01 0.02 -0.00 0.02 29 6 0.02 0.02 0.01 0.05 0.01 -0.06 -0.07 -0.02 0.11 30 6 -0.00 -0.02 -0.00 0.03 -0.00 -0.05 -0.04 -0.01 0.10 31 6 0.03 0.05 0.02 0.01 0.02 0.00 -0.03 -0.03 0.01 32 1 -0.01 0.00 0.00 -0.09 -0.01 0.01 -0.06 0.01 0.02 33 1 -0.01 -0.02 -0.00 -0.11 -0.15 -0.07 -0.03 -0.16 -0.11 34 1 -0.03 -0.02 -0.02 -0.01 -0.06 -0.03 -0.09 0.03 0.02 35 1 0.03 0.01 -0.00 -0.22 -0.04 0.11 -0.08 -0.03 0.03 36 1 0.21 0.75 0.27 0.03 -0.04 -0.01 0.01 -0.00 0.00 37 1 -0.11 -0.24 -0.03 -0.02 0.06 -0.01 -0.02 0.01 -0.01 38 1 0.06 0.13 0.02 -0.01 0.00 0.00 -0.01 0.00 0.01 39 1 0.08 0.16 0.04 -0.00 -0.00 -0.02 0.00 0.00 -0.01 40 1 -0.09 -0.20 -0.04 -0.01 0.05 -0.03 -0.02 0.01 -0.02 41 1 0.07 0.13 0.04 0.22 0.00 -0.11 -0.46 0.03 0.25 42 1 -0.00 0.01 0.00 0.09 -0.06 -0.07 -0.17 0.09 0.13 43 1 -0.06 -0.12 -0.03 0.03 -0.06 -0.11 -0.03 0.07 0.20 44 1 0.02 0.04 0.04 0.27 0.22 0.08 0.24 -0.04 -0.13 45 1 0.05 -0.00 -0.01 0.32 0.17 -0.01 0.20 -0.03 -0.17 46 1 -0.02 -0.02 0.01 0.08 0.08 0.01 0.00 -0.03 -0.02 47 1 -0.01 0.05 0.06 0.04 -0.31 -0.28 -0.00 -0.08 -0.06 48 1 -0.02 -0.03 -0.00 0.11 0.01 -0.03 0.01 -0.04 -0.03 55 56 57 A A A Frequencies -- 773.3582 778.7071 785.8748 Red. masses -- 2.1436 4.8260 3.6210 Frc consts -- 0.7554 1.7242 1.3176 IR Inten -- 58.1851 8.0259 14.4501 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 0.02 0.03 -0.02 0.03 -0.06 -0.00 0.05 2 9 0.00 -0.00 -0.00 -0.01 0.01 0.01 0.02 -0.01 -0.01 3 9 0.00 -0.00 -0.00 -0.01 0.00 0.01 0.02 -0.01 -0.02 4 8 -0.00 -0.00 0.00 -0.05 0.02 -0.00 0.09 -0.04 0.03 5 7 0.00 0.00 0.00 0.00 0.03 0.02 0.00 -0.02 -0.01 6 7 -0.00 -0.00 -0.00 -0.00 -0.02 0.00 -0.00 0.01 -0.00 7 7 -0.00 -0.00 0.00 -0.02 -0.01 0.00 0.01 0.01 0.00 8 7 0.02 -0.03 -0.02 0.02 0.03 -0.05 0.16 -0.07 0.02 9 7 -0.02 0.03 -0.02 -0.10 0.06 -0.09 -0.03 0.01 -0.02 10 6 -0.00 -0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.00 11 6 -0.00 -0.00 -0.00 -0.01 -0.00 -0.01 0.01 0.00 -0.00 12 6 0.01 -0.00 -0.00 0.08 0.00 -0.05 -0.04 0.02 0.06 13 6 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 -0.02 0.01 14 6 -0.01 -0.00 0.00 0.04 -0.09 0.12 -0.16 0.13 -0.15 15 6 -0.00 0.00 0.00 0.01 -0.01 0.03 -0.04 -0.02 -0.07 16 6 0.03 0.01 -0.00 -0.02 -0.02 0.02 0.21 -0.01 -0.04 17 6 -0.07 -0.12 -0.07 -0.05 0.10 -0.03 -0.08 0.05 0.01 18 6 0.01 0.14 0.03 -0.09 -0.00 -0.13 -0.06 -0.00 0.04 19 6 -0.03 -0.02 -0.03 -0.07 0.07 -0.06 -0.01 0.02 -0.02 20 6 -0.08 -0.09 -0.04 -0.08 0.12 -0.09 -0.02 0.05 -0.02 21 6 0.06 0.01 -0.03 0.19 -0.08 -0.10 0.05 -0.02 -0.05 22 6 0.01 -0.07 -0.04 0.17 -0.03 -0.08 0.04 0.01 -0.04 23 6 0.06 0.09 0.04 0.04 -0.09 0.05 0.00 -0.04 0.01 24 6 -0.04 -0.06 0.03 -0.05 0.02 0.17 -0.01 0.01 0.05 25 6 0.00 0.02 0.05 -0.07 -0.02 0.21 -0.01 -0.01 0.05 26 6 -0.00 0.00 0.00 0.04 0.05 0.01 -0.05 -0.05 -0.00 27 6 -0.00 0.00 0.00 0.02 -0.01 -0.01 -0.03 0.01 0.01 28 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.00 -0.01 0.00 29 6 -0.00 -0.00 0.00 -0.00 -0.02 -0.01 0.00 0.02 0.02 30 6 -0.00 0.00 0.00 0.01 -0.01 0.00 -0.02 0.01 -0.00 31 6 -0.00 -0.00 -0.00 -0.01 -0.03 -0.00 0.01 0.03 0.00 32 1 -0.00 0.00 0.00 -0.02 0.01 0.00 0.00 -0.01 0.00 33 1 -0.00 -0.00 -0.00 -0.01 -0.05 -0.03 0.00 0.03 0.02 34 1 0.01 0.00 0.00 -0.05 0.01 -0.01 0.10 -0.15 -0.04 35 1 -0.01 -0.00 0.02 -0.01 -0.16 0.08 -0.13 0.23 0.08 36 1 0.21 0.76 0.26 -0.13 -0.34 -0.16 -0.12 -0.18 -0.05 37 1 0.19 0.22 0.07 0.19 -0.29 0.08 0.03 -0.11 -0.03 38 1 -0.00 -0.01 -0.04 0.04 -0.02 -0.11 -0.02 0.01 -0.06 39 1 -0.01 0.02 0.03 -0.11 0.03 0.06 -0.03 -0.01 0.03 40 1 0.19 0.26 0.11 0.09 -0.25 0.22 0.03 -0.13 0.05 41 1 -0.01 -0.00 0.00 -0.02 -0.11 -0.06 0.01 0.13 0.08 42 1 -0.00 0.00 0.00 0.03 0.05 0.01 -0.04 -0.07 -0.01 43 1 0.00 0.00 0.00 0.06 0.09 0.03 -0.08 -0.10 -0.04 44 1 0.01 -0.00 -0.00 0.06 -0.00 -0.00 -0.01 0.03 -0.01 45 1 0.01 0.00 -0.00 0.09 -0.04 -0.06 -0.07 0.09 0.08 46 1 0.00 0.01 0.01 -0.04 -0.12 -0.19 0.11 0.28 0.36 47 1 0.00 -0.00 0.00 -0.05 0.05 -0.08 0.11 -0.23 -0.00 48 1 0.01 -0.00 0.00 -0.03 0.26 0.11 0.14 -0.41 -0.18 58 59 60 A A A Frequencies -- 832.1014 846.6726 850.7773 Red. masses -- 1.5261 1.5856 2.7586 Frc consts -- 0.6226 0.6697 1.1764 IR Inten -- 61.5541 18.7545 21.2228 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.01 -0.01 0.02 -0.04 -0.02 0.04 -0.09 2 9 -0.01 -0.01 -0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.00 3 9 -0.01 -0.01 -0.00 -0.00 0.00 0.00 -0.01 0.00 0.00 4 8 0.01 -0.00 0.00 0.00 -0.00 0.00 0.02 -0.01 0.00 5 7 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.01 6 7 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 7 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 7 0.01 -0.00 -0.00 -0.01 0.00 0.01 -0.03 0.00 0.03 9 7 0.00 -0.00 0.00 -0.01 0.01 -0.01 -0.01 0.01 -0.01 10 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 11 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.01 -0.00 12 6 -0.00 0.02 0.01 -0.01 0.00 0.00 -0.03 0.01 0.01 13 6 -0.01 -0.01 -0.00 0.00 0.00 -0.01 0.01 0.01 -0.02 14 6 0.00 0.01 -0.01 -0.00 0.01 -0.01 -0.00 0.03 -0.03 15 6 0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 -0.02 16 6 0.01 0.00 -0.01 -0.01 -0.00 0.01 -0.04 -0.00 0.03 17 6 -0.01 0.00 -0.00 0.05 -0.05 0.09 0.13 -0.11 0.20 18 6 -0.00 0.00 0.00 0.02 -0.04 0.01 0.06 -0.04 0.04 19 6 0.00 -0.00 0.00 -0.01 -0.01 -0.01 -0.01 0.00 -0.01 20 6 0.00 -0.00 0.00 0.02 0.04 0.01 0.01 -0.00 0.00 21 6 -0.00 0.00 0.00 -0.02 -0.09 -0.04 0.06 0.04 -0.05 22 6 -0.00 0.00 0.00 -0.02 -0.08 -0.05 0.05 0.05 -0.08 23 6 -0.00 0.00 -0.00 0.02 0.02 0.01 0.02 -0.00 0.01 24 6 0.00 -0.00 -0.00 -0.01 0.06 0.03 -0.11 -0.03 0.04 25 6 0.00 -0.00 -0.00 -0.01 0.04 0.04 -0.08 -0.04 0.06 26 6 -0.02 -0.04 -0.01 -0.00 -0.00 -0.01 -0.01 -0.00 -0.02 27 6 0.01 0.02 0.01 -0.00 0.00 -0.00 -0.01 0.01 -0.01 28 6 0.03 0.06 0.02 0.00 0.00 0.00 0.01 0.00 -0.00 29 6 -0.05 -0.09 -0.03 -0.00 -0.00 0.00 0.00 -0.01 0.01 30 6 -0.06 -0.10 -0.04 0.00 -0.01 0.00 0.01 -0.01 0.01 31 6 0.05 0.09 0.03 0.00 0.00 0.00 -0.00 0.01 0.01 32 1 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 33 1 -0.01 0.00 0.00 -0.01 0.01 0.01 -0.02 0.04 0.04 34 1 0.01 -0.01 0.00 -0.00 0.00 0.00 -0.02 0.02 0.02 35 1 0.01 0.02 -0.01 0.01 0.02 -0.02 0.02 0.05 -0.04 36 1 -0.01 0.00 -0.01 0.14 -0.05 0.14 0.28 -0.19 0.28 37 1 -0.01 -0.00 -0.00 0.29 0.51 0.10 -0.09 -0.33 -0.05 38 1 -0.00 -0.00 0.00 0.24 0.53 0.05 -0.19 -0.28 -0.16 39 1 0.00 -0.01 0.00 -0.19 -0.26 -0.07 0.08 0.44 0.04 40 1 -0.00 -0.00 -0.01 -0.15 -0.28 -0.02 0.14 0.37 0.14 41 1 -0.06 -0.11 -0.04 -0.00 0.01 0.00 -0.01 0.03 0.01 42 1 0.32 0.58 0.19 0.00 0.01 0.01 0.01 0.03 0.03 43 1 0.31 0.57 0.19 0.01 0.01 0.00 0.03 0.02 0.01 44 1 -0.00 0.03 0.03 -0.01 0.01 0.01 -0.04 0.02 0.04 45 1 0.02 0.01 0.01 -0.00 -0.01 0.00 -0.00 -0.02 0.00 46 1 0.00 0.01 0.02 0.00 0.01 0.01 0.01 0.02 0.03 47 1 0.00 0.00 0.01 0.00 -0.00 0.01 0.01 -0.02 0.01 48 1 0.00 -0.02 -0.01 0.00 -0.03 -0.02 0.00 -0.07 -0.04 61 62 63 A A A Frequencies -- 866.0446 866.9620 874.8080 Red. masses -- 1.8054 1.7964 2.6995 Frc consts -- 0.7978 0.7955 1.2172 IR Inten -- 34.0888 63.3451 17.4311 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 0.01 -0.00 -0.00 -0.04 0.01 0.02 3 9 -0.02 0.01 0.02 -0.01 0.00 0.00 0.05 -0.02 -0.03 4 8 0.05 -0.05 0.02 0.01 -0.01 0.01 -0.09 0.08 -0.03 5 7 -0.01 0.01 0.01 -0.00 0.01 0.00 -0.02 0.05 0.05 6 7 0.01 0.00 0.01 0.00 0.00 0.00 -0.02 0.01 -0.01 7 7 -0.01 0.03 0.02 -0.01 0.01 0.01 -0.02 0.03 0.03 8 7 -0.01 -0.00 -0.00 0.01 0.02 0.00 0.01 -0.00 -0.00 9 7 -0.00 -0.00 -0.00 0.01 0.01 0.00 0.00 -0.00 0.00 10 6 0.01 -0.00 -0.01 0.00 -0.00 -0.00 0.01 -0.03 -0.02 11 6 0.07 -0.11 -0.09 0.02 -0.04 -0.03 0.06 -0.08 -0.11 12 6 -0.06 0.06 0.01 -0.01 0.02 0.00 0.11 -0.11 -0.02 13 6 0.02 0.02 -0.07 0.00 0.00 -0.02 -0.02 -0.04 0.11 14 6 -0.02 -0.02 0.02 -0.01 -0.01 0.01 0.02 0.03 -0.03 15 6 -0.01 0.00 0.02 -0.00 0.00 0.01 0.01 -0.00 -0.03 16 6 -0.02 -0.00 0.01 0.01 -0.01 -0.01 0.02 0.01 -0.01 17 6 0.00 -0.00 -0.02 -0.02 0.05 -0.03 0.00 -0.01 0.04 18 6 0.01 0.02 0.00 -0.04 -0.07 -0.04 -0.00 0.00 0.01 19 6 0.01 0.01 0.00 -0.02 -0.04 -0.01 0.00 0.00 -0.00 20 6 -0.02 -0.04 -0.01 0.06 0.12 0.02 -0.00 -0.00 0.00 21 6 0.01 0.02 0.00 -0.03 -0.06 -0.00 0.00 0.00 -0.00 22 6 0.01 0.01 0.00 -0.02 -0.04 0.01 0.00 0.00 -0.00 23 6 -0.01 -0.03 -0.00 0.03 0.08 0.01 -0.00 -0.00 -0.00 24 6 0.01 0.03 0.01 -0.02 -0.09 -0.03 -0.00 0.00 0.00 25 6 0.01 0.03 0.01 -0.03 -0.09 -0.03 -0.00 0.00 0.00 26 6 -0.01 0.03 -0.05 -0.00 0.01 -0.01 0.01 -0.04 0.10 27 6 -0.03 0.03 -0.04 -0.01 0.01 -0.01 0.04 -0.05 0.08 28 6 0.01 -0.01 -0.01 0.00 -0.00 -0.00 -0.03 0.01 0.02 29 6 0.01 -0.02 0.05 0.00 -0.00 0.01 -0.02 0.04 -0.10 30 6 0.03 -0.03 0.04 0.01 -0.01 0.01 -0.05 0.05 -0.06 31 6 -0.02 0.01 0.01 -0.01 0.00 0.00 0.04 -0.02 -0.01 32 1 -0.03 0.07 0.05 -0.01 0.02 0.02 -0.09 0.10 0.13 33 1 -0.36 0.54 0.56 -0.12 0.18 0.18 -0.30 0.49 0.45 34 1 -0.05 0.02 0.04 -0.02 -0.00 0.00 0.07 -0.03 -0.07 35 1 -0.03 -0.04 0.03 -0.01 -0.02 0.03 0.05 0.06 -0.05 36 1 0.00 0.04 -0.02 -0.09 -0.03 -0.09 0.02 -0.03 0.05 37 1 -0.04 -0.08 -0.01 0.12 0.26 0.05 -0.00 -0.01 -0.00 38 1 -0.04 -0.08 -0.02 0.15 0.28 0.08 -0.01 -0.01 -0.01 39 1 -0.09 -0.18 -0.03 0.28 0.52 0.11 -0.01 -0.00 -0.00 40 1 -0.08 -0.16 -0.03 0.23 0.46 0.07 -0.00 -0.01 0.00 41 1 -0.06 0.02 -0.00 -0.02 -0.00 -0.00 0.09 -0.04 0.02 42 1 -0.03 -0.01 0.05 -0.01 -0.00 0.01 0.06 0.01 -0.10 43 1 0.05 -0.03 -0.01 0.01 -0.01 -0.00 -0.10 0.05 0.04 44 1 -0.10 0.08 0.17 -0.02 0.02 0.04 0.14 -0.19 -0.31 45 1 0.08 -0.07 -0.02 0.02 -0.02 -0.01 -0.12 0.10 0.02 46 1 0.02 0.03 -0.02 0.01 0.01 -0.00 -0.03 -0.05 0.02 47 1 0.00 -0.05 -0.07 0.00 -0.02 -0.02 -0.01 0.07 0.11 48 1 0.02 0.08 0.04 0.01 0.03 0.02 -0.04 -0.14 -0.07 64 65 66 A A A Frequencies -- 893.9575 908.8082 921.9954 Red. masses -- 1.4113 1.5588 5.0656 Frc consts -- 0.6645 0.7585 2.5371 IR Inten -- 10.8908 37.7781 6.4462 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.01 0.01 -0.03 2 9 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.00 3 9 -0.00 0.00 0.00 -0.02 -0.01 0.00 -0.01 0.00 0.01 4 8 0.01 -0.00 0.00 -0.01 0.00 -0.00 -0.00 -0.00 0.01 5 7 -0.00 -0.00 0.00 -0.00 -0.01 0.00 0.00 0.01 0.00 6 7 -0.01 0.02 0.02 -0.01 0.01 -0.01 0.00 -0.00 0.00 7 7 -0.01 0.02 0.02 0.01 0.01 -0.00 -0.01 -0.00 0.00 8 7 -0.00 0.00 0.00 -0.01 -0.00 0.01 0.16 0.03 -0.22 9 7 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.00 0.01 10 6 0.08 -0.12 -0.11 0.00 0.00 -0.00 -0.00 -0.00 0.00 11 6 -0.01 0.02 0.02 0.01 0.00 0.00 -0.00 0.00 -0.01 12 6 -0.01 0.00 0.01 0.00 -0.05 0.01 0.01 0.01 0.00 13 6 -0.00 0.00 -0.01 0.04 0.05 0.01 -0.00 -0.01 -0.00 14 6 -0.00 -0.00 0.00 -0.01 0.00 0.02 -0.01 -0.07 0.02 15 6 -0.00 0.00 0.00 -0.01 -0.02 -0.01 0.01 0.02 0.08 16 6 -0.00 -0.00 0.00 -0.01 -0.00 0.01 0.08 0.00 -0.07 17 6 0.00 0.00 -0.00 0.01 0.01 -0.03 -0.15 -0.08 0.34 18 6 0.00 -0.00 -0.00 0.01 -0.01 0.00 -0.15 0.09 -0.12 19 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 20 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.07 0.04 -0.06 21 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.05 0.01 0.07 22 6 0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.03 -0.00 0.13 23 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.01 0.00 -0.01 24 6 -0.00 0.00 0.00 -0.01 0.00 0.00 0.12 -0.05 -0.05 25 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.05 -0.01 -0.05 26 6 -0.00 0.00 -0.01 0.01 0.03 -0.01 0.01 0.02 -0.01 27 6 -0.00 0.00 -0.01 -0.08 -0.13 -0.07 -0.02 -0.02 -0.03 28 6 0.00 -0.00 -0.00 0.05 0.07 0.02 0.02 0.01 -0.00 29 6 0.00 -0.00 0.01 -0.02 -0.04 0.01 -0.00 -0.02 0.02 30 6 0.00 -0.00 0.00 0.01 0.00 0.01 0.01 0.00 0.01 31 6 -0.00 0.00 0.00 0.00 0.02 0.00 -0.01 0.00 -0.00 32 1 -0.41 0.63 0.61 -0.00 -0.02 0.01 0.00 -0.00 -0.00 33 1 0.07 -0.10 -0.10 0.01 0.01 0.00 -0.01 0.00 -0.00 34 1 -0.00 0.00 0.00 -0.04 0.01 -0.01 0.01 -0.03 -0.00 35 1 -0.00 -0.00 0.00 -0.03 -0.01 0.02 -0.07 -0.17 -0.04 36 1 -0.00 0.00 -0.00 -0.01 0.02 -0.04 0.12 -0.19 0.49 37 1 0.00 0.00 -0.00 0.00 0.00 -0.01 -0.04 -0.01 0.12 38 1 0.00 -0.00 -0.00 0.00 0.01 -0.01 0.03 -0.11 0.14 39 1 -0.00 -0.00 -0.00 -0.01 0.00 -0.00 0.15 -0.09 0.04 40 1 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.07 -0.03 -0.06 41 1 -0.00 0.00 -0.00 0.44 0.79 0.24 0.10 0.18 0.04 42 1 -0.00 -0.00 0.01 0.08 0.15 0.08 0.01 0.04 0.04 43 1 0.01 -0.00 -0.01 0.00 -0.04 -0.03 0.01 -0.03 -0.04 44 1 -0.00 0.02 0.01 0.02 -0.07 -0.11 0.02 0.01 -0.00 45 1 -0.00 -0.00 0.00 -0.10 0.02 0.02 0.01 0.04 0.01 46 1 0.00 0.00 -0.00 0.00 -0.01 -0.01 -0.01 -0.06 -0.15 47 1 0.00 -0.00 -0.00 -0.00 -0.04 -0.04 -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 -- 933.1753 958.8469 972.4047 Red. masses -- 2.8851 1.3796 6.0573 Frc consts -- 1.4803 0.7473 3.3746 IR Inten -- 39.0090 3.4228 18.9294 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 0.00 0.00 0.00 -0.00 0.01 0.00 -0.00 2 9 0.03 -0.01 -0.02 -0.00 -0.00 -0.00 -0.00 0.00 0.00 3 9 -0.07 0.02 0.05 0.01 0.00 -0.00 0.02 -0.00 -0.01 4 8 -0.07 0.06 -0.00 0.00 -0.01 -0.00 0.00 -0.02 -0.00 5 7 0.01 -0.02 0.03 -0.00 -0.01 -0.00 0.04 -0.10 0.11 6 7 -0.06 0.03 -0.06 0.00 0.00 0.00 -0.14 -0.13 0.05 7 7 0.02 0.02 0.00 0.00 0.00 -0.00 0.18 0.32 -0.21 8 7 0.00 -0.00 0.00 0.00 0.00 -0.00 0.01 0.00 -0.02 9 7 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 10 6 -0.02 -0.00 -0.00 0.00 0.00 -0.00 -0.23 -0.03 -0.13 11 6 0.01 0.01 -0.02 0.00 -0.00 0.01 0.16 -0.03 0.14 12 6 0.09 -0.10 0.14 -0.01 -0.01 -0.01 -0.01 -0.01 -0.01 13 6 0.04 -0.03 0.05 0.02 0.04 0.00 0.07 0.11 -0.01 14 6 0.01 0.01 0.01 -0.01 0.01 0.02 0.01 0.06 0.08 15 6 -0.01 -0.02 -0.02 -0.00 -0.02 -0.01 -0.02 -0.07 -0.05 16 6 -0.00 0.00 0.01 -0.01 -0.00 0.01 -0.03 -0.01 0.03 17 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.00 0.01 18 6 0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.01 0.01 -0.03 19 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 20 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.01 0.01 -0.01 21 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.01 22 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.02 23 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 24 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.02 -0.01 -0.01 25 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 26 6 -0.02 -0.01 -0.13 0.00 0.00 0.01 -0.02 -0.03 0.00 27 6 0.02 0.10 -0.13 -0.01 -0.03 0.00 0.02 0.01 0.05 28 6 0.05 -0.03 -0.06 -0.01 -0.01 0.00 -0.02 0.00 0.01 29 6 0.04 -0.05 0.16 0.05 0.10 0.02 -0.02 0.00 -0.05 30 6 0.02 -0.05 0.02 -0.06 -0.10 -0.03 0.01 0.02 0.01 31 6 -0.03 0.04 -0.01 0.02 0.02 0.01 0.01 -0.00 0.01 32 1 -0.03 -0.11 0.04 -0.00 0.00 0.00 -0.32 -0.26 0.06 33 1 0.00 0.04 0.01 0.01 -0.00 0.00 -0.14 -0.37 0.26 34 1 -0.02 0.02 -0.02 -0.02 0.01 0.00 -0.09 0.04 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 0.01 -0.02 0.00 40 1 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 0.00 -0.00 41 1 -0.12 -0.18 -0.26 0.07 0.13 0.06 -0.09 -0.14 0.03 42 1 -0.10 -0.12 0.13 -0.31 -0.56 -0.20 0.06 0.11 -0.01 43 1 0.21 0.06 -0.16 0.31 0.58 0.22 -0.10 -0.10 0.04 44 1 0.27 -0.10 -0.45 -0.03 -0.03 0.01 0.01 0.03 0.06 45 1 -0.39 0.30 0.22 0.00 -0.04 -0.02 -0.04 -0.18 -0.06 46 1 0.01 0.02 0.02 0.00 -0.01 -0.02 0.02 -0.03 -0.03 47 1 0.02 -0.06 -0.02 -0.00 -0.02 -0.02 0.01 -0.13 -0.09 48 1 0.02 -0.04 -0.02 0.00 0.00 -0.00 0.03 -0.07 -0.05 70 71 72 A A A Frequencies -- 975.9370 983.1152 997.8543 Red. masses -- 3.5866 1.3281 1.3631 Frc consts -- 2.0127 0.7563 0.7997 IR Inten -- 5.2982 0.0111 0.2562 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 2 9 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 3 9 0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 4 8 -0.04 -0.00 -0.02 -0.00 -0.00 -0.00 0.00 -0.00 0.00 5 7 -0.04 -0.02 -0.06 -0.00 -0.00 -0.00 0.00 -0.00 0.00 6 7 0.05 0.06 -0.02 0.00 0.00 -0.00 -0.00 0.00 -0.00 7 7 -0.03 -0.08 0.06 0.00 -0.00 0.00 -0.00 -0.00 0.00 8 7 0.03 0.01 -0.03 0.00 -0.00 -0.01 0.00 0.00 -0.00 9 7 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 10 6 0.09 0.03 0.02 0.00 0.00 -0.00 0.00 0.00 0.00 11 6 -0.03 -0.02 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 12 6 -0.08 -0.04 -0.05 -0.00 -0.00 -0.00 0.00 -0.00 0.00 13 6 0.15 0.16 0.05 0.00 0.01 0.00 0.00 0.00 -0.00 14 6 0.04 0.14 0.18 0.00 0.00 0.00 -0.00 -0.00 -0.00 15 6 -0.05 -0.16 -0.13 -0.00 -0.00 -0.00 -0.00 0.00 0.00 16 6 -0.06 -0.03 0.07 -0.00 0.00 0.00 0.00 -0.00 -0.00 17 6 -0.03 -0.00 0.02 0.00 -0.00 0.00 0.00 0.00 0.00 18 6 -0.02 0.03 -0.06 0.00 0.02 0.00 -0.00 -0.00 -0.00 19 6 -0.00 0.00 0.00 -0.01 -0.01 -0.00 0.00 0.00 0.00 20 6 -0.03 0.02 -0.03 -0.01 -0.03 -0.01 0.00 0.01 0.00 21 6 -0.01 -0.00 0.01 0.04 0.09 0.02 0.03 0.06 0.01 22 6 -0.00 -0.00 0.05 -0.04 -0.09 -0.02 -0.03 -0.06 -0.01 23 6 -0.00 -0.00 -0.00 0.01 0.02 0.00 -0.00 -0.00 -0.00 24 6 0.04 -0.01 -0.01 -0.03 -0.05 -0.01 0.04 0.09 0.02 25 6 0.01 -0.01 -0.01 0.03 0.06 0.01 -0.05 -0.09 -0.02 26 6 -0.03 -0.05 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 27 6 0.02 0.04 0.02 0.00 0.00 0.00 0.00 -0.00 0.00 28 6 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 29 6 -0.01 -0.02 -0.02 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 30 6 0.01 0.02 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 31 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 32 1 0.10 0.09 -0.01 0.00 0.00 0.00 0.00 -0.00 0.00 33 1 0.08 0.10 -0.05 0.00 0.00 0.00 0.00 0.00 -0.00 34 1 -0.11 0.05 0.00 -0.00 0.00 0.00 -0.01 0.00 -0.00 35 1 0.13 0.31 0.33 0.00 0.00 0.00 -0.00 -0.01 -0.00 36 1 0.05 -0.01 0.06 -0.00 -0.01 0.00 -0.01 -0.01 -0.01 37 1 0.01 0.02 0.04 -0.24 -0.49 -0.08 -0.16 -0.34 -0.06 38 1 0.00 -0.05 0.04 0.26 0.53 0.10 0.16 0.35 0.06 39 1 0.03 -0.05 -0.00 0.17 0.34 0.07 -0.24 -0.50 -0.10 40 1 0.03 0.01 -0.00 -0.17 -0.35 -0.07 0.25 0.54 0.10 41 1 -0.12 -0.20 -0.05 -0.00 -0.01 -0.00 -0.00 -0.00 0.00 42 1 0.08 0.12 0.03 0.00 0.00 0.00 -0.00 0.00 -0.00 43 1 -0.08 -0.12 -0.02 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 44 1 -0.19 -0.18 0.00 -0.01 -0.00 0.00 0.00 0.00 -0.01 45 1 0.00 -0.17 -0.08 0.00 -0.01 -0.00 -0.01 0.00 0.00 46 1 0.06 0.01 0.03 0.00 -0.00 -0.00 0.00 -0.00 -0.00 47 1 0.06 -0.35 -0.18 -0.00 -0.01 -0.01 -0.00 0.00 -0.00 48 1 0.11 -0.26 -0.17 0.00 -0.00 -0.00 -0.00 0.01 0.00 73 74 75 A A A Frequencies -- 1004.7226 1016.8612 1030.5616 Red. masses -- 2.7425 2.1986 3.0585 Frc consts -- 1.6311 1.3394 1.9138 IR Inten -- 34.4508 8.6254 13.8945 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 2 9 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 3 9 0.02 -0.00 -0.01 -0.02 0.01 0.02 -0.00 0.00 0.00 4 8 0.06 -0.04 0.01 0.05 -0.04 0.00 0.02 -0.01 0.01 5 7 0.00 -0.04 0.02 -0.02 0.02 -0.02 -0.00 -0.01 0.02 6 7 -0.06 0.09 -0.13 0.05 -0.05 0.08 -0.04 0.05 -0.08 7 7 0.01 -0.03 0.04 -0.00 0.02 -0.02 0.01 -0.01 0.02 8 7 0.01 -0.01 0.00 0.04 -0.01 -0.00 -0.00 -0.01 0.03 9 7 0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 -0.01 0.01 10 6 0.05 0.03 0.00 -0.02 -0.01 -0.00 0.02 0.02 -0.00 11 6 -0.01 -0.04 0.03 0.00 0.02 -0.02 0.00 -0.05 0.05 12 6 0.02 -0.06 0.06 -0.01 -0.05 -0.08 0.02 0.02 -0.02 13 6 0.06 0.21 -0.05 -0.07 0.11 0.13 -0.07 -0.03 -0.01 14 6 -0.10 -0.02 -0.04 -0.08 0.05 0.00 0.01 0.01 0.01 15 6 0.04 0.00 0.06 0.09 0.00 -0.05 0.02 0.02 -0.03 16 6 0.01 -0.00 -0.02 -0.03 0.00 0.05 -0.01 -0.00 0.04 17 6 -0.00 0.00 -0.01 -0.01 0.01 -0.00 0.02 -0.00 -0.01 18 6 0.01 -0.01 0.03 0.00 -0.00 0.00 -0.00 0.01 -0.02 19 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 20 6 0.01 -0.01 0.02 0.00 -0.00 0.00 -0.02 0.02 -0.02 21 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.13 -0.04 -0.13 22 6 0.00 0.01 -0.02 0.00 0.00 -0.00 -0.10 0.01 0.18 23 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.02 0.01 -0.02 24 6 -0.02 0.00 0.01 -0.00 0.00 -0.00 0.14 -0.04 -0.14 25 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.09 0.02 0.16 26 6 -0.05 -0.05 -0.04 -0.00 -0.02 0.01 0.01 0.02 0.00 27 6 0.03 -0.00 0.08 0.01 0.03 -0.07 0.00 -0.01 -0.01 28 6 -0.02 0.00 0.02 0.02 -0.00 -0.03 0.00 0.00 -0.00 29 6 -0.02 0.03 -0.08 0.01 -0.03 0.08 -0.00 0.00 0.00 30 6 0.02 -0.01 0.03 -0.00 0.01 -0.02 0.00 -0.00 0.00 31 6 0.01 0.01 0.01 0.00 0.01 -0.01 -0.00 -0.00 -0.00 32 1 0.01 -0.11 0.11 0.01 0.09 -0.08 -0.01 -0.09 0.08 33 1 0.02 -0.01 0.03 0.02 0.06 -0.03 -0.04 -0.10 0.07 34 1 -0.16 0.06 0.03 0.16 -0.07 0.00 0.06 -0.02 0.00 35 1 -0.33 -0.37 -0.17 -0.26 -0.25 -0.16 -0.01 0.00 0.02 36 1 -0.05 0.03 -0.03 -0.04 0.01 -0.02 0.09 -0.03 0.02 37 1 0.01 0.02 -0.01 -0.00 0.00 -0.01 0.04 0.04 -0.41 38 1 -0.01 -0.01 -0.03 -0.00 0.00 -0.00 -0.35 0.15 0.15 39 1 -0.01 0.02 0.01 -0.01 -0.01 -0.00 0.07 0.05 -0.40 40 1 -0.01 -0.01 -0.00 0.01 0.01 0.00 -0.38 0.15 0.12 41 1 -0.14 -0.18 0.13 0.06 -0.03 -0.23 0.03 0.03 -0.01 42 1 -0.02 0.11 -0.06 0.01 -0.01 0.08 -0.02 -0.00 0.00 43 1 -0.10 -0.07 0.16 0.08 -0.00 -0.17 0.02 0.01 -0.01 44 1 0.13 -0.02 -0.20 -0.13 -0.16 0.01 0.05 0.10 0.06 45 1 -0.28 -0.03 0.03 0.08 -0.07 -0.08 0.04 -0.02 -0.03 46 1 -0.07 -0.21 -0.23 -0.16 -0.35 -0.13 -0.04 -0.04 0.05 47 1 -0.10 0.20 -0.01 -0.09 0.41 0.31 0.00 0.10 0.14 48 1 -0.13 0.25 0.13 -0.24 -0.17 -0.09 -0.05 -0.16 -0.08 76 77 78 A A A Frequencies -- 1033.4761 1056.3331 1073.5732 Red. masses -- 3.3193 2.6611 2.6340 Frc consts -- 2.0888 1.7495 1.7887 IR Inten -- 69.9096 41.8299 98.9657 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 -0.00 0.00 -0.01 -0.00 0.01 -0.00 -0.00 0.00 2 9 0.00 -0.00 -0.00 -0.02 0.01 0.01 -0.01 0.00 0.00 3 9 0.01 -0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 4 8 -0.03 0.01 -0.01 -0.06 0.03 -0.03 0.01 -0.01 0.00 5 7 0.01 0.02 -0.05 -0.02 -0.01 -0.01 -0.01 -0.00 0.00 6 7 0.10 -0.12 0.20 -0.02 0.03 -0.05 -0.00 0.01 -0.01 7 7 -0.03 0.02 -0.04 0.02 0.00 0.01 0.00 0.00 0.00 8 7 -0.03 0.00 0.01 0.01 0.01 -0.04 -0.16 0.01 0.13 9 7 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.01 0.00 -0.00 10 6 -0.05 -0.05 0.01 0.02 0.03 -0.01 0.01 0.01 -0.00 11 6 -0.01 0.13 -0.14 0.01 -0.07 0.08 0.00 -0.02 0.02 12 6 -0.03 -0.06 0.07 -0.02 0.04 -0.08 0.01 -0.02 -0.04 13 6 0.12 0.09 -0.02 0.14 0.01 0.10 -0.00 0.09 0.05 14 6 -0.02 -0.04 -0.04 -0.03 -0.02 -0.05 -0.01 -0.08 -0.02 15 6 -0.04 -0.01 0.07 -0.03 -0.02 0.08 -0.03 0.03 0.02 16 6 0.04 0.01 -0.06 0.04 0.01 -0.09 0.14 0.01 -0.10 17 6 0.02 -0.00 -0.01 -0.01 -0.00 0.02 0.08 -0.00 -0.05 18 6 0.01 -0.01 0.03 0.02 -0.03 0.07 -0.05 0.03 -0.06 19 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 20 6 0.01 -0.01 0.01 0.05 -0.03 0.05 -0.08 0.05 -0.07 21 6 0.06 -0.02 -0.07 0.03 -0.01 -0.03 -0.03 0.01 0.03 22 6 -0.05 0.01 0.06 -0.01 0.01 -0.03 0.01 -0.01 0.04 23 6 -0.01 0.01 -0.01 -0.01 0.00 -0.01 0.01 -0.01 0.01 24 6 0.05 -0.01 -0.06 -0.02 0.01 -0.01 0.05 -0.02 0.00 25 6 -0.05 0.01 0.08 -0.02 0.00 0.03 0.01 0.00 -0.04 26 6 -0.02 -0.03 -0.03 0.02 -0.07 0.10 -0.00 -0.03 0.04 27 6 0.01 0.01 0.04 -0.06 0.06 -0.06 -0.01 0.02 -0.02 28 6 -0.01 -0.00 0.01 0.00 0.00 -0.00 -0.00 0.00 -0.00 29 6 -0.01 0.01 -0.03 0.02 -0.04 0.08 0.01 -0.02 0.03 30 6 0.00 -0.00 0.01 -0.05 0.05 -0.06 -0.01 0.02 -0.02 31 6 0.00 0.01 0.01 0.04 -0.02 -0.00 0.01 -0.00 0.00 32 1 0.02 0.20 -0.19 -0.00 -0.04 0.05 0.00 -0.01 0.01 33 1 0.11 0.27 -0.19 -0.06 -0.16 0.11 -0.01 -0.03 0.03 34 1 -0.14 0.04 -0.01 0.05 -0.03 -0.03 0.07 -0.07 -0.02 35 1 -0.05 -0.07 -0.04 0.02 0.00 -0.18 -0.15 -0.16 0.26 36 1 -0.01 0.01 -0.02 -0.24 0.11 -0.09 0.65 -0.29 0.22 37 1 0.02 0.03 -0.22 0.00 0.03 -0.13 0.02 -0.06 0.19 38 1 -0.18 0.08 0.04 -0.08 0.04 -0.04 0.05 -0.03 0.05 39 1 0.01 0.04 -0.19 -0.05 0.04 -0.07 0.08 -0.05 0.08 40 1 -0.21 0.08 0.06 -0.11 0.05 0.02 0.10 -0.05 -0.03 41 1 -0.10 -0.09 0.09 0.07 0.02 -0.33 0.06 -0.01 -0.18 42 1 0.01 0.04 -0.03 0.25 -0.16 0.08 0.08 -0.04 0.03 43 1 -0.05 -0.03 0.08 0.02 0.04 -0.19 0.02 0.01 -0.09 44 1 -0.06 -0.21 -0.19 -0.17 -0.09 0.12 -0.03 -0.06 -0.01 45 1 -0.20 0.06 0.09 0.25 -0.08 -0.08 0.03 -0.04 -0.04 46 1 0.07 0.10 -0.07 0.06 0.05 -0.13 0.03 0.14 0.13 47 1 -0.01 -0.16 -0.23 -0.03 -0.14 -0.25 0.03 -0.06 0.00 48 1 0.08 0.29 0.15 0.06 0.35 0.18 0.06 -0.02 0.00 79 80 81 A A A Frequencies -- 1096.5843 1111.3103 1122.9928 Red. masses -- 3.2413 2.1344 1.9295 Frc consts -- 2.2964 1.5531 1.4337 IR Inten -- 61.9268 13.1441 3.2478 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 -0.00 -0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 2 9 -0.02 0.01 0.00 -0.02 0.01 0.01 -0.02 0.01 0.00 3 9 0.02 -0.00 -0.01 0.01 -0.00 -0.01 0.01 -0.00 -0.01 4 8 -0.05 0.03 -0.02 0.02 0.01 0.01 0.05 -0.03 0.01 5 7 0.01 -0.01 -0.01 0.02 -0.01 0.02 0.03 -0.01 0.04 6 7 -0.00 -0.01 0.01 -0.00 -0.00 -0.00 -0.01 0.01 -0.01 7 7 0.00 0.00 0.00 -0.01 -0.00 -0.00 -0.01 -0.00 -0.00 8 7 0.08 -0.04 0.03 0.01 -0.02 0.06 -0.04 0.04 -0.07 9 7 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 10 6 -0.00 -0.00 -0.00 -0.01 -0.01 0.00 -0.01 -0.01 0.01 11 6 -0.00 0.00 -0.00 -0.00 0.04 -0.04 0.00 0.05 -0.05 12 6 -0.02 0.03 0.05 -0.00 0.00 0.05 0.01 -0.04 0.02 13 6 0.19 -0.00 -0.07 -0.04 -0.07 -0.10 -0.10 0.07 -0.06 14 6 -0.05 -0.17 -0.08 -0.02 0.17 0.00 0.05 -0.05 0.07 15 6 0.01 0.14 -0.03 0.04 -0.10 0.03 -0.02 0.02 -0.04 16 6 -0.11 0.01 0.19 -0.02 -0.04 0.02 0.04 0.02 -0.06 17 6 -0.02 0.01 -0.02 0.01 0.01 -0.04 -0.01 -0.01 0.05 18 6 -0.01 0.01 -0.05 -0.02 0.01 -0.01 0.02 -0.01 0.01 19 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 20 6 -0.05 0.03 -0.03 -0.04 0.03 -0.02 0.05 -0.03 0.02 21 6 -0.01 0.00 0.01 -0.00 -0.00 0.00 -0.01 0.00 -0.00 22 6 0.01 -0.01 0.02 -0.00 -0.00 0.01 0.00 0.00 -0.01 23 6 0.00 -0.00 0.01 -0.00 -0.00 0.01 0.00 0.00 -0.02 24 6 0.02 -0.01 -0.00 0.03 -0.01 -0.00 -0.04 0.02 0.00 25 6 0.01 -0.00 -0.02 0.00 0.00 -0.02 -0.00 -0.00 0.03 26 6 0.02 -0.05 0.03 0.03 -0.01 0.04 0.01 -0.01 0.05 27 6 -0.06 0.05 -0.01 -0.06 0.04 -0.03 -0.03 0.03 -0.04 28 6 -0.02 0.00 0.02 -0.02 0.00 0.02 -0.02 0.01 0.02 29 6 0.03 -0.02 0.01 0.04 -0.03 0.02 0.03 -0.02 0.02 30 6 -0.05 0.03 -0.02 -0.05 0.03 -0.01 -0.04 0.02 -0.01 31 6 0.04 -0.02 0.01 0.05 -0.03 0.00 0.04 -0.03 0.01 32 1 -0.00 0.01 -0.01 -0.01 -0.01 0.00 -0.01 -0.04 0.02 33 1 -0.00 -0.00 -0.01 0.04 0.08 -0.06 0.06 0.11 -0.07 34 1 -0.22 0.10 -0.01 -0.04 0.03 0.01 -0.10 0.03 0.02 35 1 0.02 -0.11 -0.18 -0.00 0.13 -0.20 -0.05 -0.09 0.38 36 1 0.09 -0.06 0.03 0.26 -0.09 0.08 -0.30 0.12 -0.09 37 1 0.01 -0.02 0.07 0.03 -0.03 0.09 -0.05 0.05 -0.13 38 1 0.03 -0.02 0.03 -0.03 0.01 0.01 0.07 -0.03 0.00 39 1 0.04 -0.02 0.03 0.05 -0.04 0.06 -0.07 0.05 -0.10 40 1 0.08 -0.04 -0.01 0.02 -0.00 -0.02 0.00 -0.01 0.03 41 1 -0.06 0.02 -0.07 0.02 0.07 -0.14 0.11 0.04 -0.28 42 1 0.40 -0.22 -0.00 0.44 -0.25 0.00 0.42 -0.24 0.01 43 1 -0.15 0.03 0.14 -0.17 0.03 0.20 -0.14 0.02 0.16 44 1 -0.05 -0.03 -0.02 0.11 0.14 0.00 0.15 0.15 -0.01 45 1 -0.02 -0.01 0.03 -0.14 -0.06 0.01 -0.20 -0.15 -0.04 46 1 -0.07 0.12 0.30 -0.01 -0.25 -0.34 0.00 0.10 0.17 47 1 0.07 0.16 0.31 -0.09 0.05 -0.17 0.05 -0.03 0.10 48 1 -0.05 -0.37 -0.17 -0.08 0.27 0.13 0.04 -0.18 -0.10 82 83 84 A A A Frequencies -- 1141.2013 1143.0687 1162.0805 Red. masses -- 1.4203 1.5388 2.0401 Frc consts -- 1.0898 1.1846 1.6232 IR Inten -- 35.9286 110.1286 50.1507 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 2 9 -0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 3 9 -0.01 0.00 0.01 -0.04 0.01 0.02 -0.01 0.00 0.01 4 8 -0.01 0.01 -0.00 -0.01 0.01 0.00 0.00 -0.01 -0.00 5 7 -0.01 0.00 -0.01 -0.02 0.01 -0.03 0.05 0.03 -0.01 6 7 0.00 -0.00 0.00 0.01 -0.01 0.01 0.03 0.02 0.00 7 7 0.00 0.00 0.00 0.01 0.00 0.00 -0.02 0.08 -0.09 8 7 -0.01 -0.01 0.03 -0.03 0.01 -0.02 0.01 -0.01 0.01 9 7 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 10 6 0.00 0.00 -0.00 0.00 0.01 -0.01 0.11 -0.08 0.16 11 6 0.00 -0.01 0.01 0.00 -0.03 0.03 -0.09 0.03 -0.09 12 6 -0.00 0.01 -0.00 0.00 0.01 -0.01 -0.04 -0.03 -0.01 13 6 0.01 -0.02 0.01 0.00 -0.02 0.06 -0.02 0.03 0.02 14 6 -0.02 0.02 -0.01 -0.02 -0.01 0.03 0.02 -0.00 -0.02 15 6 0.01 -0.01 0.01 0.02 0.00 -0.01 -0.02 -0.00 0.01 16 6 0.01 -0.01 -0.00 0.03 0.01 -0.05 -0.02 -0.00 0.02 17 6 0.00 -0.00 0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 18 6 0.01 0.01 -0.02 -0.00 -0.00 0.01 0.00 0.00 -0.00 19 6 -0.01 0.00 0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.00 20 6 0.02 0.00 -0.06 0.01 -0.01 0.02 -0.01 0.00 -0.00 21 6 -0.07 0.04 -0.01 0.02 -0.01 0.00 -0.00 0.00 -0.00 22 6 0.02 -0.02 0.08 -0.01 0.01 -0.02 0.00 -0.00 0.00 23 6 0.04 -0.01 -0.04 -0.01 0.00 0.01 0.00 -0.00 0.00 24 6 -0.06 0.03 -0.02 0.01 -0.00 0.01 0.00 -0.00 -0.00 25 6 0.03 -0.03 0.07 -0.01 0.01 -0.01 0.00 0.00 -0.00 26 6 0.01 0.00 -0.02 0.02 0.02 -0.09 0.00 -0.00 -0.00 27 6 -0.00 0.00 -0.00 -0.00 0.01 -0.03 -0.00 0.00 -0.01 28 6 0.02 -0.01 -0.01 0.07 -0.03 -0.04 0.02 -0.01 -0.01 29 6 0.01 -0.00 -0.01 0.04 -0.01 -0.04 0.00 -0.00 0.00 30 6 -0.01 0.00 0.01 -0.05 0.01 0.04 -0.00 0.00 -0.00 31 6 0.00 -0.00 -0.00 0.02 -0.01 -0.01 0.02 -0.01 -0.01 32 1 0.00 0.01 -0.01 0.01 0.03 -0.02 -0.00 -0.50 0.51 33 1 -0.01 -0.03 0.02 -0.04 -0.08 0.05 -0.48 -0.36 0.04 34 1 0.06 -0.02 -0.00 0.13 -0.05 -0.01 0.03 -0.01 0.00 35 1 -0.02 0.01 -0.04 -0.06 -0.04 0.11 0.05 0.02 -0.07 36 1 -0.02 0.02 -0.00 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 37 1 -0.18 0.13 -0.32 0.04 -0.03 0.06 0.00 -0.00 0.01 38 1 0.38 -0.20 0.14 -0.09 0.05 -0.04 -0.00 0.00 0.00 39 1 -0.19 0.18 -0.43 0.03 -0.04 0.09 0.00 -0.00 0.00 40 1 0.46 -0.25 0.14 -0.13 0.07 -0.03 0.01 -0.00 -0.00 41 1 -0.07 0.00 0.12 -0.26 0.01 0.41 -0.05 -0.00 0.07 42 1 0.04 -0.02 -0.01 0.32 -0.16 -0.05 -0.02 0.01 0.00 43 1 -0.06 0.00 0.10 -0.34 0.01 0.54 -0.03 0.00 0.05 44 1 -0.03 -0.04 -0.01 -0.09 -0.13 -0.02 -0.05 -0.03 0.01 45 1 0.05 0.05 0.02 0.13 0.14 0.04 -0.04 -0.06 -0.03 46 1 -0.00 -0.04 -0.05 -0.03 -0.05 0.01 0.03 0.06 0.01 47 1 -0.02 0.02 -0.02 -0.00 0.06 0.07 0.01 -0.06 -0.05 48 1 -0.02 0.04 0.02 -0.03 -0.05 -0.03 0.04 0.03 0.02 85 86 87 A A A Frequencies -- 1169.2831 1182.3841 1199.1132 Red. masses -- 2.7418 2.3544 1.4458 Frc consts -- 2.2087 1.9393 1.2248 IR Inten -- 33.6038 203.8405 25.7008 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 -0.02 -0.07 0.03 0.04 0.00 -0.00 -0.00 3 9 0.03 -0.01 -0.02 -0.03 0.01 0.02 -0.00 0.00 0.00 4 8 -0.03 0.04 -0.01 -0.01 0.01 -0.01 -0.00 -0.00 0.00 5 7 -0.01 0.01 -0.04 0.03 -0.02 0.03 0.00 -0.00 0.00 6 7 0.02 -0.01 0.02 -0.01 0.01 -0.01 -0.00 0.00 -0.00 7 7 0.01 0.03 -0.02 -0.01 -0.01 0.00 -0.00 -0.00 -0.00 8 7 -0.07 0.03 -0.03 -0.02 0.01 -0.01 0.01 -0.00 0.01 9 7 0.00 -0.00 0.00 0.00 -0.00 0.00 0.03 -0.02 0.03 10 6 0.04 -0.02 0.04 -0.01 -0.00 -0.01 -0.00 -0.00 -0.00 11 6 -0.03 -0.01 -0.00 0.01 0.03 -0.03 0.00 0.00 -0.00 12 6 -0.03 0.04 0.05 -0.02 0.02 0.02 -0.00 -0.00 -0.00 13 6 0.15 -0.14 -0.10 0.04 -0.02 -0.05 -0.00 0.00 0.00 14 6 -0.11 0.03 0.12 -0.03 -0.01 0.04 0.00 -0.00 -0.00 15 6 0.10 -0.01 -0.05 0.03 0.00 -0.02 -0.00 0.00 0.00 16 6 0.09 0.01 -0.09 0.03 0.00 -0.03 -0.01 -0.00 0.01 17 6 0.00 -0.00 0.01 -0.00 -0.00 0.00 -0.02 0.01 -0.01 18 6 -0.01 -0.00 0.02 -0.00 -0.00 0.00 -0.03 0.02 -0.02 19 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.02 -0.01 0.02 20 6 0.03 -0.02 0.02 0.01 -0.01 0.01 0.03 -0.02 0.02 21 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.02 -0.00 -0.05 22 6 -0.00 0.00 -0.01 -0.00 0.00 -0.00 0.03 -0.01 -0.01 23 6 -0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.10 0.07 -0.09 24 6 -0.01 0.01 0.00 -0.00 0.00 0.00 -0.02 0.00 0.03 25 6 -0.00 -0.00 0.01 -0.00 0.00 0.00 -0.02 0.00 0.04 26 6 0.01 0.01 0.01 0.06 -0.05 0.06 -0.00 0.00 -0.00 27 6 -0.00 -0.01 0.03 -0.07 0.04 0.00 0.00 -0.00 -0.00 28 6 -0.07 0.02 0.05 0.09 -0.03 -0.06 -0.00 0.00 -0.00 29 6 -0.01 0.01 -0.01 -0.03 -0.00 0.06 0.00 -0.00 -0.00 30 6 0.02 -0.01 0.00 -0.01 0.03 -0.07 -0.00 -0.00 0.00 31 6 -0.07 0.02 0.04 0.19 -0.08 -0.08 -0.00 0.00 0.00 32 1 0.01 -0.10 0.12 -0.01 -0.00 -0.01 -0.00 -0.00 0.00 33 1 -0.17 -0.17 0.04 0.07 0.10 -0.06 0.01 0.01 -0.00 34 1 -0.12 0.05 -0.01 -0.03 0.02 -0.00 0.01 -0.00 -0.00 35 1 -0.26 -0.08 0.39 -0.05 0.00 0.14 0.02 0.01 -0.03 36 1 0.01 -0.01 0.01 -0.01 0.00 0.00 0.18 -0.08 0.09 37 1 -0.01 0.01 -0.04 -0.00 0.00 -0.01 -0.08 0.10 -0.37 38 1 0.01 -0.00 -0.01 0.01 -0.00 -0.00 0.56 -0.28 0.06 39 1 -0.02 0.01 -0.01 -0.00 -0.00 0.01 0.11 -0.15 0.49 40 1 -0.05 0.02 0.00 -0.03 0.01 0.00 -0.28 0.13 0.01 41 1 0.12 0.01 -0.15 -0.36 0.05 0.48 0.00 -0.00 -0.00 42 1 0.02 -0.01 -0.01 -0.50 0.26 0.08 0.01 -0.00 -0.00 43 1 0.15 -0.00 -0.22 0.07 0.03 -0.19 -0.00 -0.00 0.00 44 1 -0.11 -0.11 -0.04 0.06 0.13 0.04 0.00 0.01 0.01 45 1 0.06 0.15 0.10 -0.10 -0.21 -0.06 -0.01 -0.01 -0.01 46 1 -0.14 -0.32 -0.06 -0.04 -0.09 0.00 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 -- 1212.3954 1220.5718 1232.7271 Red. masses -- 2.2557 2.1509 2.0456 Frc consts -- 1.9535 1.8880 1.8315 IR Inten -- 47.0791 2.8096 1.4969 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 -0.00 0.00 0.00 5 7 -0.09 0.05 -0.10 -0.02 0.01 -0.02 0.00 -0.00 0.00 6 7 0.03 -0.02 0.04 0.00 -0.00 0.01 -0.00 0.00 -0.00 7 7 0.05 0.02 0.01 0.01 0.00 0.00 -0.00 -0.00 -0.00 8 7 -0.00 -0.00 0.01 0.02 0.01 -0.04 -0.02 -0.01 0.03 9 7 -0.01 0.00 -0.00 0.04 -0.03 0.03 0.05 -0.03 0.04 10 6 0.02 0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 11 6 -0.01 -0.08 0.07 -0.00 -0.01 0.01 0.00 0.00 -0.00 12 6 0.05 -0.01 0.05 0.01 -0.01 0.01 -0.00 0.00 -0.00 13 6 -0.09 0.03 -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 0.08 -0.04 0.04 18 6 0.02 -0.00 -0.01 -0.06 0.01 0.02 0.06 -0.01 -0.01 19 6 -0.00 0.00 -0.00 0.02 -0.01 0.01 0.02 -0.01 0.02 20 6 -0.02 0.02 -0.03 0.07 -0.05 0.10 -0.08 0.05 -0.09 21 6 -0.01 0.01 -0.01 0.07 -0.04 0.02 0.06 -0.03 0.02 22 6 0.01 -0.01 0.02 -0.04 0.03 -0.06 -0.03 0.01 0.01 23 6 0.01 -0.01 0.01 -0.11 0.07 -0.08 -0.14 0.09 -0.13 24 6 0.02 -0.01 0.01 -0.06 0.04 -0.05 0.02 -0.00 -0.03 25 6 -0.02 0.01 -0.01 0.06 -0.04 0.06 -0.01 -0.01 0.05 26 6 -0.01 -0.00 0.01 -0.01 0.01 -0.00 0.01 -0.01 0.00 27 6 -0.04 0.02 -0.00 -0.01 0.00 -0.00 -0.00 -0.00 0.00 28 6 -0.03 0.00 0.04 -0.01 0.00 0.01 0.00 0.00 -0.01 29 6 -0.03 -0.00 0.05 -0.01 -0.00 0.01 0.00 0.00 -0.00 30 6 0.04 -0.01 -0.03 0.01 -0.01 -0.01 -0.01 0.00 0.00 31 6 0.12 -0.05 -0.07 0.03 -0.01 -0.02 -0.01 0.00 0.01 32 1 0.05 0.11 -0.08 0.01 0.03 -0.02 -0.00 -0.00 0.00 33 1 -0.20 -0.28 0.14 -0.05 -0.06 0.03 0.01 0.01 -0.00 34 1 -0.27 0.11 0.01 -0.10 0.05 0.01 0.05 -0.02 -0.00 35 1 -0.03 -0.06 0.04 0.04 0.01 -0.03 -0.05 -0.02 0.04 36 1 -0.17 0.09 -0.08 0.51 -0.25 0.25 -0.48 0.23 -0.24 37 1 -0.02 0.02 -0.03 0.14 -0.11 0.22 0.22 -0.18 0.49 38 1 0.08 -0.05 0.03 -0.23 0.13 -0.10 0.03 -0.02 0.02 39 1 0.04 -0.04 0.10 -0.14 0.12 -0.27 0.08 -0.08 0.18 40 1 -0.08 0.04 -0.02 0.36 -0.20 0.12 0.36 -0.20 0.11 41 1 0.05 0.03 -0.15 0.03 0.01 -0.06 -0.02 -0.00 0.04 42 1 -0.13 0.05 0.06 -0.03 0.01 0.02 0.02 -0.01 -0.01 43 1 -0.02 -0.02 0.08 -0.02 -0.01 0.06 0.02 0.00 -0.04 44 1 -0.11 -0.35 -0.26 -0.01 -0.07 -0.05 -0.00 0.01 0.01 45 1 0.17 0.48 0.21 0.03 0.10 0.04 -0.00 -0.02 -0.01 46 1 0.03 0.05 0.01 0.00 0.03 0.03 0.00 -0.01 -0.02 47 1 0.00 -0.05 -0.04 0.01 -0.02 0.01 -0.01 0.01 -0.01 48 1 0.04 0.01 0.01 0.01 -0.02 -0.01 -0.00 0.02 0.01 91 92 93 A A A Frequencies -- 1236.6908 1254.4285 1263.2037 Red. masses -- 1.7045 5.3509 1.5366 Frc consts -- 1.5359 4.9610 1.4447 IR Inten -- 29.3136 7.7088 50.9699 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 2 9 -0.00 0.00 0.00 0.07 -0.02 -0.06 0.00 -0.00 0.01 3 9 0.00 -0.00 -0.00 -0.10 0.04 0.06 -0.03 0.01 0.01 4 8 0.00 0.00 -0.00 0.04 -0.00 -0.01 -0.00 0.00 -0.00 5 7 -0.12 -0.06 -0.02 -0.07 0.02 -0.06 0.02 -0.01 0.01 6 7 0.10 0.05 0.02 0.02 -0.01 0.02 -0.00 0.00 -0.00 7 7 -0.07 0.03 -0.08 0.03 0.02 0.00 -0.01 -0.00 -0.00 8 7 0.00 -0.00 -0.00 0.01 -0.00 -0.01 -0.00 -0.00 0.00 9 7 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 10 6 -0.02 -0.03 0.02 0.01 0.00 0.00 -0.00 -0.00 -0.00 11 6 0.02 -0.04 0.06 -0.01 -0.04 0.03 0.00 0.01 -0.01 12 6 0.06 0.04 -0.00 0.04 -0.01 0.03 -0.01 0.01 -0.01 13 6 -0.00 -0.00 -0.01 -0.05 0.03 -0.13 0.04 -0.02 -0.00 14 6 -0.00 -0.00 -0.00 0.04 0.03 -0.01 -0.03 -0.01 0.00 15 6 -0.00 0.00 0.00 -0.02 -0.01 -0.00 0.02 0.00 -0.00 16 6 -0.00 -0.00 0.00 -0.02 -0.01 0.02 0.01 0.00 -0.01 17 6 -0.00 0.00 -0.00 -0.01 0.01 -0.00 0.01 -0.00 0.00 18 6 -0.00 -0.00 0.00 -0.01 0.00 -0.00 -0.00 -0.00 0.01 19 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 20 6 -0.00 0.00 0.00 0.00 -0.00 0.01 -0.01 0.01 -0.01 21 6 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 22 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 23 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 24 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 25 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 26 6 0.00 0.00 -0.00 -0.03 -0.07 0.25 -0.10 0.04 0.05 27 6 -0.00 0.00 0.00 0.05 -0.03 -0.01 0.01 -0.02 0.02 28 6 -0.01 0.00 0.00 0.27 -0.09 -0.16 0.11 -0.06 0.00 29 6 -0.00 -0.00 0.00 0.06 0.01 -0.11 0.04 -0.02 -0.01 30 6 0.00 -0.00 0.00 -0.17 0.11 -0.06 0.00 0.01 -0.02 31 6 0.01 -0.00 -0.01 -0.14 -0.00 0.23 -0.01 0.03 -0.08 32 1 -0.16 -0.48 0.39 0.02 0.03 -0.02 -0.01 -0.01 0.01 33 1 0.53 0.47 -0.13 -0.06 -0.09 0.05 0.02 0.03 -0.01 34 1 -0.02 0.01 0.00 -0.39 0.16 -0.00 -0.12 0.05 0.00 35 1 -0.01 -0.01 -0.00 -0.09 -0.12 0.05 0.05 0.09 -0.00 36 1 0.00 -0.00 0.00 0.05 -0.02 0.03 -0.02 0.01 -0.02 37 1 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.00 -0.00 0.01 38 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.02 -0.01 0.01 39 1 -0.00 0.00 -0.00 -0.01 0.01 -0.02 0.01 -0.01 0.02 40 1 0.00 -0.00 0.00 0.00 -0.01 0.00 0.02 -0.01 0.00 41 1 0.00 0.00 -0.01 -0.05 -0.03 0.19 0.33 -0.02 -0.50 42 1 -0.01 0.00 0.01 0.05 0.02 -0.13 -0.37 0.20 0.01 43 1 -0.00 -0.00 0.01 0.06 0.13 -0.50 -0.31 0.00 0.52 44 1 0.02 -0.01 -0.01 0.03 -0.08 -0.11 -0.01 0.02 0.02 45 1 0.06 0.10 0.02 -0.02 0.19 0.09 0.01 -0.06 -0.02 46 1 -0.00 0.00 0.00 0.03 0.05 0.00 -0.02 -0.05 -0.01 47 1 0.00 0.00 0.00 0.00 -0.04 -0.02 -0.00 0.04 0.02 48 1 0.00 -0.00 -0.00 0.05 0.01 0.00 -0.04 -0.00 -0.00 94 95 96 A A A Frequencies -- 1299.1039 1307.3140 1321.8365 Red. masses -- 4.6813 3.0595 1.6461 Frc consts -- 4.6549 3.0808 1.6945 IR Inten -- 24.6437 52.4906 4.5431 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 2 9 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 3 9 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 4 8 0.01 -0.00 -0.01 -0.00 -0.00 -0.00 0.01 -0.01 -0.01 5 7 0.00 0.00 0.00 -0.11 -0.06 -0.00 -0.03 0.01 -0.01 6 7 -0.00 -0.00 -0.00 -0.16 -0.09 -0.01 0.02 0.00 0.01 7 7 -0.00 0.00 -0.00 -0.08 0.09 -0.15 0.02 0.00 0.01 8 7 0.02 0.04 -0.14 -0.00 -0.00 0.00 0.00 0.00 -0.00 9 7 -0.01 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 10 6 0.00 -0.00 0.00 0.23 -0.02 0.17 -0.01 0.00 -0.01 11 6 0.00 0.00 -0.00 0.05 -0.01 0.04 -0.02 -0.01 -0.00 12 6 -0.00 -0.01 -0.01 0.05 0.01 -0.00 0.00 -0.03 -0.02 13 6 -0.01 0.01 0.01 0.01 0.01 0.01 -0.01 0.05 0.02 14 6 -0.00 -0.02 0.04 -0.01 -0.01 -0.00 -0.08 -0.08 -0.04 15 6 0.01 0.00 -0.01 0.01 0.00 0.00 0.06 -0.01 0.02 16 6 -0.02 0.02 -0.02 0.00 0.00 -0.00 0.01 0.01 -0.00 17 6 0.14 -0.02 -0.05 -0.00 -0.00 0.00 0.00 0.00 -0.01 18 6 -0.09 -0.08 0.29 0.00 0.00 -0.00 -0.00 -0.01 0.02 19 6 0.01 -0.00 -0.02 -0.00 0.00 0.00 -0.00 0.00 0.00 20 6 -0.27 0.11 0.14 0.00 -0.00 -0.00 0.02 -0.00 -0.03 21 6 -0.00 0.03 -0.15 -0.00 -0.00 0.00 0.00 -0.01 0.03 22 6 0.11 -0.06 0.02 -0.00 0.00 0.00 -0.03 0.01 0.01 23 6 -0.08 0.01 0.12 0.00 -0.00 -0.00 0.03 -0.01 -0.04 24 6 0.05 -0.00 -0.11 -0.00 -0.00 0.00 0.00 -0.01 0.03 25 6 0.06 -0.02 -0.05 -0.00 0.00 0.00 -0.03 0.01 0.00 26 6 -0.00 0.01 -0.01 0.00 -0.00 -0.00 -0.06 0.03 -0.01 27 6 0.01 -0.00 -0.02 -0.00 0.00 0.00 0.04 -0.00 -0.06 28 6 -0.01 0.00 0.00 -0.00 0.00 -0.00 0.01 -0.02 0.04 29 6 -0.02 0.01 0.00 0.00 -0.00 0.00 -0.05 0.03 -0.00 30 6 0.01 -0.00 -0.00 0.00 -0.00 0.00 0.02 -0.00 -0.04 31 6 0.01 -0.01 0.01 -0.00 0.00 -0.01 0.03 -0.04 0.06 32 1 0.01 0.01 -0.00 0.45 0.61 -0.33 -0.02 -0.03 0.01 33 1 0.01 0.01 -0.00 0.21 0.15 -0.01 -0.04 -0.02 0.00 34 1 -0.13 0.07 0.02 0.02 -0.01 -0.00 -0.18 0.08 0.01 35 1 0.08 0.06 -0.02 0.05 0.08 0.02 0.43 0.69 0.24 36 1 0.13 -0.01 -0.07 -0.00 -0.00 -0.00 0.02 -0.01 0.00 37 1 -0.08 0.10 -0.38 0.00 -0.00 0.00 -0.01 0.01 -0.01 38 1 0.08 -0.04 0.02 -0.00 -0.00 0.00 -0.03 0.01 0.01 39 1 0.16 -0.12 0.21 -0.00 0.00 -0.00 0.01 -0.02 0.05 40 1 0.52 -0.25 0.01 -0.00 0.00 0.00 0.03 -0.02 0.01 41 1 -0.04 0.00 0.07 0.00 -0.00 -0.00 -0.05 -0.01 0.08 42 1 0.07 -0.04 0.00 -0.01 0.01 0.00 0.12 -0.06 -0.01 43 1 0.03 -0.00 -0.05 -0.00 -0.00 0.01 0.03 -0.00 -0.05 44 1 0.01 0.02 0.02 0.16 0.18 0.06 0.12 0.18 0.09 45 1 0.01 0.03 0.01 -0.01 -0.00 -0.01 -0.01 0.07 0.01 46 1 -0.02 -0.01 0.05 -0.01 -0.02 -0.01 -0.04 -0.17 -0.08 47 1 0.01 0.01 0.04 -0.00 0.01 0.00 -0.03 0.13 -0.00 48 1 -0.02 -0.02 -0.02 -0.02 0.00 0.00 -0.14 0.05 0.05 97 98 99 A A A Frequencies -- 1326.1350 1329.7839 1339.3560 Red. masses -- 2.6513 4.4971 2.5767 Frc consts -- 2.7472 4.6854 2.7234 IR Inten -- 10.2102 2.4045 5.1847 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 2 9 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 3 9 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 4 8 -0.00 -0.00 0.00 0.00 0.00 0.00 0.03 -0.00 -0.01 5 7 -0.03 0.00 -0.02 0.13 0.01 0.07 0.15 0.04 0.06 6 7 0.01 -0.00 0.01 -0.05 0.01 -0.04 -0.03 0.02 -0.05 7 7 0.02 0.01 0.01 -0.12 -0.03 -0.05 -0.14 -0.04 -0.05 8 7 -0.01 -0.02 0.06 -0.00 -0.01 0.02 0.00 0.00 -0.01 9 7 -0.00 0.00 0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 10 6 -0.00 0.01 -0.01 -0.00 -0.03 0.03 -0.03 -0.05 0.03 11 6 -0.02 -0.01 -0.00 0.09 0.03 0.03 0.12 0.03 0.05 12 6 0.01 -0.01 -0.00 -0.06 0.02 -0.01 -0.07 -0.03 -0.02 13 6 -0.00 0.02 0.00 0.02 -0.05 -0.00 -0.05 0.03 -0.01 14 6 -0.03 -0.03 -0.03 0.03 0.05 0.03 -0.02 -0.03 -0.04 15 6 0.03 -0.01 0.02 -0.03 0.00 -0.02 0.03 -0.01 0.02 16 6 0.00 0.00 -0.01 0.00 -0.00 -0.01 -0.00 -0.00 0.02 17 6 -0.02 -0.01 0.04 -0.01 -0.00 0.01 -0.00 0.00 -0.00 18 6 0.04 0.03 -0.12 0.01 0.01 -0.02 -0.00 -0.00 0.01 19 6 0.02 -0.00 -0.02 0.00 -0.00 -0.00 0.00 -0.00 -0.00 20 6 -0.02 -0.01 0.07 0.01 -0.00 -0.00 0.01 0.00 -0.02 21 6 -0.02 0.03 -0.10 -0.01 0.01 -0.02 -0.00 0.00 -0.00 22 6 0.08 -0.04 -0.03 0.01 -0.00 -0.01 -0.01 0.00 -0.00 23 6 -0.16 0.04 0.19 -0.03 0.01 0.04 -0.00 0.00 0.00 24 6 -0.01 0.02 -0.09 -0.00 0.00 -0.01 0.00 -0.00 0.01 25 6 0.13 -0.06 0.01 0.02 -0.01 0.00 -0.00 0.00 0.00 26 6 0.00 -0.00 0.00 -0.18 0.11 -0.03 0.07 -0.05 0.02 27 6 -0.00 0.00 0.00 0.09 0.00 -0.17 -0.03 -0.01 0.07 28 6 -0.00 0.00 -0.00 0.06 -0.09 0.16 -0.02 0.04 -0.08 29 6 0.00 -0.00 -0.00 -0.16 0.09 -0.01 0.06 -0.03 0.00 30 6 -0.00 -0.00 0.00 0.08 0.01 -0.15 -0.04 -0.00 0.07 31 6 -0.00 0.00 -0.00 0.09 -0.11 0.18 -0.03 0.04 -0.06 32 1 -0.00 -0.01 0.00 0.01 0.03 -0.01 -0.03 0.00 -0.01 33 1 -0.03 -0.02 0.00 0.17 0.10 0.01 0.15 0.05 0.06 34 1 0.02 -0.01 -0.01 -0.06 0.03 0.01 -0.29 0.13 -0.00 35 1 0.12 0.25 0.19 -0.19 -0.32 -0.20 0.16 0.32 0.27 36 1 -0.15 0.05 -0.03 -0.03 0.01 -0.00 0.01 -0.01 0.00 37 1 0.12 -0.12 0.35 0.04 -0.04 0.12 0.01 -0.02 0.05 38 1 0.31 -0.15 0.00 0.10 -0.05 0.01 0.05 -0.03 0.01 39 1 -0.11 0.14 -0.43 -0.04 0.04 -0.13 -0.01 0.02 -0.05 40 1 -0.38 0.19 -0.07 -0.12 0.06 -0.02 -0.03 0.01 -0.00 41 1 0.00 -0.00 -0.00 -0.06 0.01 0.09 0.01 -0.01 0.01 42 1 -0.00 0.00 0.00 0.16 -0.08 -0.03 0.00 -0.00 0.01 43 1 0.00 -0.00 -0.00 -0.02 0.01 0.01 0.05 -0.00 -0.08 44 1 0.07 0.10 0.04 -0.32 -0.39 -0.11 -0.31 -0.40 -0.10 45 1 -0.04 -0.01 -0.01 0.22 0.14 0.06 0.28 0.37 0.14 46 1 -0.01 -0.07 -0.06 0.01 0.07 0.05 -0.00 -0.07 -0.07 47 1 -0.02 0.05 -0.02 0.02 -0.06 0.01 -0.03 0.07 -0.03 48 1 -0.05 0.03 0.03 0.05 -0.02 -0.02 -0.05 0.03 0.03 100 101 102 A A A Frequencies -- 1348.5677 1376.5203 1381.8263 Red. masses -- 1.9421 1.5055 1.4114 Frc consts -- 2.0810 1.6807 1.5879 IR Inten -- 3.0994 23.9181 14.5949 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 0.00 0.01 -0.00 -0.00 0.00 -0.00 -0.00 2 9 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 3 9 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 4 8 0.01 -0.00 -0.01 -0.01 0.00 0.01 -0.01 0.00 -0.00 5 7 -0.01 -0.00 -0.00 -0.01 -0.02 -0.01 0.01 0.02 0.02 6 7 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 -0.01 0.01 7 7 0.01 0.00 0.01 0.01 0.00 0.00 0.01 0.00 0.00 8 7 0.01 0.02 -0.07 0.01 0.02 -0.05 -0.00 0.01 -0.03 9 7 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 10 6 0.00 0.01 -0.00 0.01 0.00 0.00 0.01 0.01 -0.01 11 6 -0.01 -0.00 -0.01 0.00 0.00 -0.00 -0.03 -0.01 -0.01 12 6 0.00 -0.00 -0.00 0.04 0.08 0.04 -0.05 -0.10 -0.05 13 6 -0.00 -0.00 0.01 -0.01 -0.02 0.01 0.04 -0.01 0.01 14 6 0.00 -0.00 0.05 0.03 0.01 -0.12 0.04 0.04 -0.07 15 6 -0.01 0.01 -0.02 0.01 -0.01 0.04 -0.01 0.00 0.03 16 6 0.01 -0.00 -0.01 -0.04 -0.00 0.07 -0.03 -0.01 0.05 17 6 0.02 0.01 -0.04 -0.00 0.01 -0.02 -0.00 0.00 -0.01 18 6 -0.04 -0.04 0.17 -0.01 -0.01 0.05 -0.01 -0.00 0.01 19 6 0.00 -0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 20 6 0.04 0.01 -0.14 0.00 0.00 -0.02 0.00 0.00 -0.00 21 6 -0.00 0.00 -0.00 0.01 -0.00 0.00 0.00 -0.00 0.00 22 6 -0.08 0.04 -0.00 -0.02 0.01 -0.00 -0.01 0.00 -0.00 23 6 -0.02 0.01 0.03 -0.00 -0.00 0.00 -0.00 0.00 0.00 24 6 0.05 -0.04 0.07 0.01 -0.01 0.02 0.00 -0.00 0.01 25 6 -0.03 0.01 -0.00 -0.01 0.01 -0.01 -0.00 0.00 -0.00 26 6 0.01 -0.00 -0.00 -0.01 0.00 -0.01 0.01 -0.01 -0.02 27 6 0.00 -0.00 0.01 0.00 0.00 -0.01 -0.02 0.01 -0.00 28 6 -0.01 0.01 -0.01 0.00 -0.01 0.02 0.01 -0.01 0.03 29 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 -0.00 -0.01 30 6 -0.00 -0.00 0.01 0.00 0.00 -0.01 -0.00 0.01 -0.02 31 6 -0.00 0.00 -0.01 -0.00 -0.00 0.01 0.01 -0.01 0.01 32 1 0.00 -0.00 0.00 0.01 0.02 -0.01 -0.01 -0.05 0.04 33 1 -0.01 0.00 -0.01 -0.02 -0.02 0.00 0.05 0.08 -0.04 34 1 -0.10 0.05 0.01 0.23 -0.09 0.00 0.03 -0.01 0.00 35 1 0.04 -0.06 -0.26 -0.19 0.00 0.67 -0.28 -0.22 0.39 36 1 0.14 -0.05 0.01 0.06 -0.02 0.01 0.03 -0.01 0.01 37 1 0.13 -0.14 0.41 0.01 -0.01 0.02 0.00 -0.00 0.00 38 1 0.49 -0.25 0.09 0.09 -0.04 0.01 0.03 -0.01 0.00 39 1 -0.09 0.12 -0.40 -0.01 0.02 -0.07 -0.01 0.01 -0.03 40 1 -0.27 0.14 -0.04 -0.01 0.01 -0.01 -0.00 0.00 -0.00 41 1 -0.01 -0.00 0.02 0.01 0.01 -0.02 -0.00 0.01 -0.04 42 1 0.02 -0.01 0.00 -0.03 0.02 -0.00 -0.08 0.05 -0.00 43 1 0.01 -0.00 -0.01 -0.02 0.00 0.03 -0.03 0.01 0.03 44 1 0.04 0.06 0.03 -0.15 -0.30 -0.23 0.22 0.43 0.29 45 1 -0.01 -0.00 -0.00 -0.10 -0.38 -0.13 0.19 0.49 0.16 46 1 -0.01 0.03 0.06 0.04 -0.03 -0.16 0.01 -0.01 -0.13 47 1 0.02 -0.03 0.04 -0.05 0.04 -0.12 -0.01 -0.04 -0.11 48 1 0.01 -0.02 -0.02 -0.00 -0.01 0.04 0.04 -0.06 0.00 103 104 105 A A A Frequencies -- 1391.4425 1406.3525 1427.9808 Red. masses -- 2.9594 1.2111 2.3636 Frc consts -- 3.3759 1.4113 2.8397 IR Inten -- 29.6078 8.2442 6.5213 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 0.11 -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 -0.02 0.01 12 6 0.00 -0.05 0.02 -0.00 -0.01 -0.00 -0.01 -0.01 0.02 13 6 0.03 0.00 -0.01 0.01 -0.01 0.01 -0.03 0.07 -0.07 14 6 0.00 0.00 0.00 0.01 0.00 -0.02 -0.02 -0.03 0.04 15 6 -0.00 0.01 0.01 -0.00 -0.11 -0.07 0.01 0.00 -0.01 16 6 -0.00 -0.00 0.00 -0.02 0.01 0.00 0.00 -0.00 -0.01 17 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.02 -0.01 -0.00 18 6 -0.01 -0.00 0.01 0.00 -0.00 0.00 -0.02 0.00 0.00 19 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 20 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 21 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.02 -0.01 0.02 22 6 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.02 0.01 -0.02 23 6 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.01 0.00 0.01 24 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.02 -0.01 0.02 25 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.02 0.01 -0.02 26 6 0.01 -0.00 -0.01 0.00 -0.00 -0.00 0.10 -0.03 -0.09 27 6 -0.01 0.01 -0.01 -0.00 0.00 -0.00 -0.10 0.06 0.00 28 6 0.01 -0.01 0.03 -0.00 -0.00 0.01 0.03 -0.06 0.15 29 6 0.01 -0.00 -0.01 0.00 -0.00 -0.00 0.08 -0.02 -0.08 30 6 -0.00 0.01 -0.02 0.00 0.00 -0.00 -0.07 0.05 -0.02 31 6 -0.00 -0.00 0.02 -0.00 -0.00 0.00 -0.01 -0.03 0.11 32 1 -0.02 0.22 -0.26 -0.00 0.01 -0.01 -0.01 -0.06 0.06 33 1 -0.21 -0.39 0.27 -0.00 -0.01 0.01 0.08 0.07 -0.02 34 1 0.24 -0.10 -0.00 -0.02 0.00 -0.00 0.59 -0.27 -0.01 35 1 -0.04 -0.05 0.00 -0.05 -0.02 0.13 0.22 0.20 -0.17 36 1 0.01 -0.00 -0.00 0.01 -0.00 0.01 -0.01 0.01 -0.02 37 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.01 -0.06 38 1 0.02 -0.01 0.00 0.01 -0.01 0.00 0.06 -0.03 -0.01 39 1 -0.00 0.00 -0.02 -0.00 0.00 -0.01 -0.01 0.02 -0.08 40 1 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.05 -0.02 -0.01 41 1 0.00 0.01 -0.04 -0.01 0.00 -0.00 0.02 0.06 -0.23 42 1 -0.07 0.04 -0.01 -0.02 0.01 0.00 -0.33 0.21 -0.07 43 1 -0.03 0.01 0.03 -0.01 0.00 0.01 -0.05 0.06 -0.09 44 1 0.25 0.36 0.17 0.03 0.05 0.03 -0.03 -0.11 -0.14 45 1 -0.32 -0.16 -0.04 -0.00 0.01 0.00 0.09 0.09 0.06 46 1 -0.03 -0.04 -0.03 0.25 0.36 0.37 -0.03 -0.03 0.09 47 1 0.02 -0.05 -0.04 -0.20 0.40 0.37 0.01 -0.00 0.01 48 1 -0.00 -0.06 -0.02 0.02 0.52 0.13 -0.08 0.03 0.00 106 107 108 A A A Frequencies -- 1437.5894 1452.4605 1474.2663 Red. masses -- 3.0386 2.2235 1.9560 Frc consts -- 3.7000 2.7637 2.5048 IR Inten -- 28.8074 93.1871 116.9378 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 -0.05 -0.12 0.08 6 7 -0.00 -0.00 -0.00 -0.03 -0.05 0.03 0.03 0.05 -0.03 7 7 0.00 0.00 0.00 -0.03 0.00 -0.02 0.03 0.00 0.02 8 7 -0.00 0.01 -0.04 -0.00 0.01 -0.02 -0.01 0.01 -0.02 9 7 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 10 6 0.00 0.00 -0.00 0.02 0.03 -0.02 -0.02 -0.04 0.02 11 6 -0.00 0.00 -0.00 -0.02 -0.07 0.07 0.01 0.07 -0.07 12 6 0.00 0.00 0.00 -0.07 -0.05 0.05 0.04 0.01 -0.04 13 6 -0.01 0.00 0.01 0.02 0.04 -0.09 0.02 0.05 -0.11 14 6 0.00 -0.00 -0.00 -0.00 -0.01 0.01 -0.00 -0.01 0.01 15 6 0.00 -0.00 -0.00 0.01 -0.00 -0.01 0.02 -0.01 -0.01 16 6 0.00 -0.00 0.01 -0.01 -0.00 0.01 0.00 -0.02 0.03 17 6 -0.04 0.02 -0.02 0.00 0.00 -0.01 0.02 -0.00 -0.01 18 6 0.03 -0.04 0.10 -0.01 -0.00 0.02 -0.02 0.00 0.01 19 6 -0.02 0.00 0.02 -0.00 0.00 0.00 -0.00 0.00 0.00 20 6 0.05 0.00 -0.11 0.01 -0.00 -0.01 0.01 -0.00 -0.00 21 6 -0.13 0.09 -0.12 -0.01 0.01 -0.01 -0.00 0.00 -0.00 22 6 0.09 -0.07 0.14 0.01 -0.00 0.01 0.00 -0.00 0.00 23 6 0.08 -0.02 -0.09 0.01 -0.00 -0.01 0.00 -0.00 -0.01 24 6 -0.12 0.08 -0.09 -0.01 0.01 -0.01 -0.01 0.00 -0.00 25 6 0.10 -0.07 0.12 0.01 -0.01 0.01 0.01 -0.01 0.01 26 6 0.03 -0.01 -0.03 -0.08 0.01 0.09 -0.05 0.00 0.06 27 6 -0.03 0.02 -0.00 0.05 -0.03 0.01 0.02 -0.02 0.02 28 6 0.00 -0.02 0.05 0.00 0.03 -0.10 0.01 0.02 -0.06 29 6 0.03 -0.01 -0.02 -0.06 0.02 0.04 -0.04 0.01 0.03 30 6 -0.02 0.01 -0.00 0.04 -0.02 0.00 0.02 -0.01 -0.01 31 6 -0.00 -0.01 0.03 0.01 0.02 -0.06 0.00 0.01 -0.03 32 1 0.00 0.00 0.00 -0.02 -0.11 0.10 0.02 0.10 -0.09 33 1 -0.00 -0.00 -0.00 0.17 0.10 0.01 -0.14 -0.07 -0.03 34 1 0.02 -0.01 0.00 0.55 -0.24 0.00 0.58 -0.26 -0.01 35 1 0.01 0.01 0.01 0.04 0.04 -0.01 0.07 0.07 -0.04 36 1 0.11 -0.05 0.06 0.02 -0.01 -0.00 -0.00 0.00 -0.02 37 1 0.04 -0.11 0.49 0.01 -0.01 0.05 -0.00 -0.00 0.01 38 1 -0.33 0.15 0.09 -0.02 0.01 0.01 -0.02 0.01 0.00 39 1 0.03 -0.10 0.47 0.00 -0.01 0.04 -0.01 0.00 0.00 40 1 -0.35 0.15 0.07 -0.04 0.02 0.01 -0.04 0.02 -0.00 41 1 -0.00 0.02 -0.05 0.03 -0.04 0.06 0.03 -0.03 0.01 42 1 -0.10 0.06 -0.02 0.20 -0.12 0.04 0.11 -0.07 0.03 43 1 -0.02 0.02 -0.02 0.03 -0.03 0.04 0.01 -0.02 0.02 44 1 -0.02 -0.03 -0.00 0.28 0.22 -0.39 -0.21 -0.20 0.23 45 1 -0.01 -0.01 -0.00 0.28 -0.20 0.03 0.02 0.49 0.11 46 1 0.01 0.01 0.01 -0.00 0.00 0.05 -0.01 0.01 0.14 47 1 -0.01 0.01 -0.00 -0.01 0.01 -0.00 -0.02 0.02 -0.08 48 1 -0.01 0.00 0.00 -0.04 0.03 0.00 -0.17 0.04 0.01 109 110 111 A A A Frequencies -- 1486.2967 1487.2751 1490.3477 Red. masses -- 1.3761 1.1105 1.0759 Frc consts -- 1.7910 1.4473 1.4080 IR Inten -- 12.2982 4.1491 34.0759 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 2 9 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 3 9 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 4 8 0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.00 0.01 5 7 -0.05 -0.07 0.06 -0.01 -0.01 0.01 -0.00 -0.01 0.00 6 7 0.04 0.05 -0.02 0.01 0.01 -0.00 0.00 0.00 -0.00 7 7 0.03 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 7 0.01 -0.01 0.01 -0.02 0.01 -0.01 -0.01 0.01 -0.01 9 7 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 10 6 -0.03 -0.05 0.03 -0.01 -0.01 0.01 -0.00 -0.00 0.00 11 6 -0.01 0.04 -0.04 -0.00 0.00 -0.00 0.00 0.00 -0.00 12 6 -0.05 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 -0.00 13 6 -0.00 0.00 0.02 0.00 -0.00 0.01 0.00 0.01 -0.02 14 6 -0.00 0.00 -0.00 -0.00 -0.01 0.02 -0.03 -0.01 0.01 15 6 -0.00 0.01 -0.01 0.01 -0.02 0.04 -0.05 -0.01 0.01 16 6 -0.01 0.01 -0.01 0.03 -0.02 0.02 0.02 -0.01 0.01 17 6 -0.01 0.00 0.00 0.02 -0.01 0.00 0.02 -0.00 -0.00 18 6 0.01 -0.00 -0.00 -0.03 0.01 -0.01 -0.02 0.01 0.00 19 6 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 20 6 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 21 6 0.00 0.00 -0.00 0.00 -0.00 0.01 -0.00 -0.00 0.00 22 6 -0.00 0.00 0.00 0.01 -0.00 -0.00 0.00 -0.00 -0.00 23 6 0.00 -0.00 0.00 -0.01 0.00 -0.01 -0.00 0.00 -0.01 24 6 0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.00 0.00 0.00 25 6 -0.01 0.00 -0.00 0.01 -0.01 0.00 0.01 -0.00 0.00 26 6 0.00 0.00 -0.02 -0.00 0.01 -0.01 -0.00 -0.00 0.01 27 6 -0.01 0.00 0.01 -0.00 0.00 0.00 0.00 -0.00 0.00 28 6 0.01 -0.01 0.01 0.01 -0.00 0.00 0.00 0.00 -0.00 29 6 0.01 0.00 -0.01 0.00 0.00 -0.01 -0.00 0.00 0.00 30 6 -0.02 0.00 0.02 -0.01 0.00 0.01 0.00 -0.00 -0.00 31 6 0.01 -0.01 0.01 0.01 -0.00 0.00 0.00 0.00 -0.00 32 1 0.02 0.12 -0.11 0.00 0.02 -0.02 0.00 0.00 -0.00 33 1 -0.08 -0.03 -0.03 -0.01 -0.00 -0.00 -0.01 -0.00 -0.00 34 1 -0.06 0.04 0.01 -0.06 0.02 -0.00 0.09 -0.04 0.00 35 1 -0.01 0.00 0.02 0.04 -0.02 -0.13 0.05 0.09 -0.04 36 1 0.01 -0.01 0.01 -0.03 0.02 -0.03 -0.01 0.01 -0.02 37 1 0.00 -0.00 0.01 -0.01 0.01 -0.03 -0.01 0.01 -0.01 38 1 0.01 -0.01 0.00 -0.04 0.02 -0.01 -0.02 0.01 -0.00 39 1 0.01 -0.00 0.01 -0.02 0.01 -0.03 -0.01 0.01 -0.01 40 1 0.02 -0.01 0.00 -0.04 0.02 -0.01 -0.03 0.01 -0.00 41 1 0.02 0.00 -0.04 0.01 0.00 -0.02 0.00 -0.00 -0.00 42 1 0.00 0.00 -0.02 0.01 -0.00 -0.01 0.01 -0.00 0.00 43 1 0.03 0.00 -0.05 0.02 0.00 -0.03 0.00 -0.00 0.00 44 1 0.24 0.16 -0.54 0.05 0.04 -0.10 -0.03 -0.03 0.02 45 1 0.70 -0.12 0.05 0.12 -0.05 0.00 -0.01 0.05 0.01 46 1 -0.07 -0.08 0.01 0.35 0.39 -0.15 0.13 0.07 -0.54 47 1 0.07 -0.08 0.10 -0.35 0.40 -0.39 -0.02 0.14 0.43 48 1 0.07 0.07 0.01 -0.20 -0.38 -0.08 0.67 -0.11 -0.03 112 113 114 A A A Frequencies -- 1497.9211 1505.2042 1530.3784 Red. masses -- 3.1335 2.9608 6.3302 Frc consts -- 4.1424 3.9523 8.7351 IR Inten -- 5.2414 289.7784 45.2458 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.00 2 9 -0.00 0.00 0.00 -0.03 0.01 0.01 0.00 -0.00 -0.00 3 9 -0.00 0.00 0.00 -0.02 0.01 0.01 -0.00 0.00 -0.00 4 8 -0.01 -0.00 0.01 -0.00 -0.00 0.01 0.00 -0.00 -0.00 5 7 -0.00 -0.01 0.01 0.00 0.01 -0.01 0.01 0.01 -0.00 6 7 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 -0.00 7 7 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 0.01 -0.00 8 7 0.05 -0.04 0.05 -0.00 0.00 -0.00 -0.25 0.14 -0.18 9 7 -0.01 0.01 -0.01 0.00 -0.00 0.00 -0.01 0.01 -0.01 10 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.01 0.01 11 6 0.00 0.01 -0.00 0.00 -0.01 0.01 -0.01 -0.01 0.00 12 6 0.01 -0.00 -0.00 0.01 0.00 -0.01 -0.00 0.00 0.00 13 6 0.00 0.01 -0.03 0.03 -0.02 0.02 0.01 -0.00 0.02 14 6 0.00 -0.02 0.05 -0.00 0.00 -0.01 -0.03 0.04 -0.07 15 6 -0.00 -0.00 0.03 -0.00 -0.00 -0.00 -0.00 -0.01 -0.02 16 6 -0.09 0.08 -0.14 -0.00 0.00 0.01 0.28 -0.21 0.32 17 6 -0.18 0.05 0.01 0.00 -0.00 -0.00 -0.15 0.04 0.01 18 6 0.24 -0.09 0.03 -0.00 0.00 0.00 0.17 -0.04 -0.05 19 6 0.00 0.00 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.01 20 6 -0.01 -0.00 0.01 0.00 0.00 -0.00 0.05 -0.03 0.01 21 6 0.01 0.01 -0.07 -0.00 -0.00 0.00 0.01 -0.01 0.01 22 6 -0.06 0.03 0.01 0.00 -0.00 0.00 -0.02 0.02 -0.03 23 6 0.04 -0.03 0.08 -0.00 0.00 -0.00 -0.01 -0.02 0.13 24 6 0.04 -0.00 -0.08 -0.00 0.00 0.00 0.02 0.01 -0.13 25 6 -0.12 0.06 -0.01 0.00 -0.00 0.00 -0.11 0.05 0.02 26 6 -0.01 0.00 0.01 -0.09 0.09 -0.12 -0.00 -0.00 -0.00 27 6 -0.00 -0.00 0.01 -0.06 -0.01 0.14 0.00 0.00 -0.00 28 6 0.00 0.00 -0.01 0.13 -0.05 -0.05 0.00 -0.00 0.00 29 6 -0.00 0.00 0.00 -0.06 0.06 -0.08 -0.00 0.00 -0.00 30 6 -0.00 -0.00 0.00 -0.10 -0.01 0.19 0.00 -0.00 0.00 31 6 0.01 -0.00 -0.00 0.16 -0.08 -0.04 -0.00 0.00 0.00 32 1 0.00 0.00 -0.00 -0.00 -0.01 0.01 0.00 0.03 -0.02 33 1 -0.01 -0.00 -0.00 0.01 0.00 0.00 0.02 0.02 -0.01 34 1 0.14 -0.07 0.00 0.06 -0.02 0.01 -0.08 0.06 -0.00 35 1 0.00 -0.00 0.09 -0.05 -0.04 0.05 0.08 0.06 -0.38 36 1 0.17 -0.13 0.22 -0.00 0.00 -0.00 -0.00 -0.04 0.11 37 1 0.10 -0.09 0.20 -0.00 0.00 -0.00 0.02 -0.02 0.03 38 1 0.29 -0.15 0.07 -0.00 0.00 -0.00 0.18 -0.09 -0.01 39 1 0.15 -0.12 0.24 -0.00 0.00 -0.00 0.15 -0.13 0.26 40 1 0.35 -0.18 0.06 -0.01 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 -0.01 -0.02 0.01 -0.08 -0.02 46 1 0.17 0.16 -0.22 -0.03 -0.03 0.02 -0.06 -0.05 0.15 47 1 -0.15 0.19 -0.10 0.03 -0.03 0.05 0.06 -0.08 0.09 48 1 0.06 -0.25 -0.05 0.02 0.05 0.01 -0.02 0.20 0.04 115 116 117 A A A Frequencies -- 1539.0385 1552.0073 1590.7585 Red. masses -- 3.6110 3.4009 6.7188 Frc consts -- 5.0393 4.8266 10.0172 IR Inten -- 109.1027 25.9331 0.5607 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 2 9 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 3 9 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 4 8 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 5 7 -0.12 -0.07 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 6 7 -0.04 -0.10 0.07 0.00 0.00 -0.00 0.00 -0.00 0.00 7 7 -0.13 -0.11 0.03 0.00 0.00 0.00 -0.00 -0.00 -0.00 8 7 -0.01 0.00 -0.01 -0.02 0.01 -0.01 -0.07 0.03 -0.03 9 7 -0.00 0.00 -0.00 0.02 -0.01 0.02 0.00 -0.00 -0.00 10 6 0.11 0.20 -0.13 -0.00 -0.00 0.00 0.00 0.00 -0.00 11 6 0.23 0.18 -0.03 -0.00 -0.00 -0.00 0.00 0.00 0.00 12 6 0.01 0.00 0.01 0.00 -0.00 0.00 -0.00 0.00 0.00 13 6 0.01 0.00 0.00 -0.00 0.00 -0.01 0.00 -0.00 0.00 14 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 0.01 -0.01 15 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 16 6 0.01 -0.01 0.01 0.00 0.00 -0.01 0.06 -0.04 0.05 17 6 -0.00 0.00 0.00 -0.14 0.04 0.01 -0.08 0.02 0.02 18 6 0.01 -0.00 -0.00 0.22 -0.09 0.06 0.15 -0.04 -0.05 19 6 0.00 0.00 -0.00 0.01 -0.00 -0.00 -0.02 0.00 0.02 20 6 0.00 -0.00 -0.00 -0.13 0.09 -0.14 -0.25 0.06 0.27 21 6 0.00 -0.00 0.00 -0.00 -0.02 0.14 0.08 0.00 -0.21 22 6 -0.00 0.00 -0.00 0.15 -0.07 -0.03 -0.21 0.08 0.09 23 6 -0.00 -0.00 0.00 -0.13 0.07 -0.05 0.19 -0.05 -0.25 24 6 0.00 0.00 -0.00 0.03 -0.04 0.11 -0.06 -0.02 0.23 25 6 -0.00 0.00 0.00 0.07 -0.03 -0.02 0.21 -0.08 -0.11 26 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 27 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 28 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 29 6 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 30 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 31 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 32 1 -0.07 -0.42 0.38 0.00 0.00 -0.00 -0.00 -0.00 0.00 33 1 -0.36 -0.44 0.20 0.00 0.00 -0.00 -0.00 -0.00 0.00 34 1 -0.00 0.00 -0.00 0.05 -0.02 0.00 -0.00 0.00 -0.00 35 1 -0.00 -0.01 -0.02 0.01 0.01 -0.01 0.02 0.01 -0.08 36 1 -0.00 -0.00 0.00 0.12 -0.09 0.16 -0.03 -0.02 0.07 37 1 -0.00 0.00 -0.00 -0.21 0.17 -0.45 0.22 -0.14 0.17 38 1 0.00 -0.00 -0.00 -0.38 0.21 -0.12 0.27 -0.17 0.18 39 1 0.00 -0.00 0.01 -0.11 0.12 -0.35 -0.21 0.15 -0.23 40 1 0.01 -0.00 0.00 -0.28 0.16 -0.09 -0.24 0.16 -0.20 41 1 0.00 -0.00 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 42 1 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 43 1 0.00 -0.00 -0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 44 1 0.16 0.15 -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 -0.01 -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 -- 1621.6478 1641.9119 1659.6730 Red. masses -- 6.9769 5.6630 8.1613 Frc consts -- 10.8101 8.9949 13.2451 IR Inten -- 14.7131 172.7289 1.9201 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 2 9 -0.01 0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.01 3 9 0.02 -0.01 -0.01 0.00 -0.00 -0.00 0.00 -0.01 0.01 4 8 -0.01 -0.00 0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 5 7 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 6 7 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 7 7 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 8 7 -0.00 0.00 -0.00 0.01 -0.01 0.01 -0.00 0.00 -0.00 9 7 0.00 -0.00 0.00 -0.01 0.01 -0.01 0.00 -0.00 0.00 10 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 11 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 12 6 -0.00 -0.00 -0.01 0.00 -0.00 0.00 -0.00 0.01 0.00 13 6 0.04 -0.01 -0.02 -0.00 -0.00 -0.00 0.00 -0.01 0.03 14 6 0.00 0.00 -0.01 0.00 -0.00 0.00 -0.01 -0.00 0.00 15 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 16 6 -0.00 -0.00 0.00 -0.02 0.01 -0.02 0.00 -0.00 0.00 17 6 -0.00 0.00 -0.00 0.01 -0.00 -0.00 -0.00 0.00 0.00 18 6 0.00 -0.00 -0.00 0.01 -0.01 0.03 0.00 0.00 -0.00 19 6 -0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 -0.00 0.00 20 6 -0.00 0.00 0.00 -0.13 0.09 -0.13 0.00 -0.00 0.00 21 6 0.00 0.00 -0.00 0.15 -0.12 0.24 -0.00 0.00 -0.00 22 6 -0.00 0.00 0.00 -0.23 0.13 -0.12 0.00 -0.00 0.00 23 6 0.00 -0.00 -0.00 0.11 -0.08 0.12 -0.00 0.00 -0.00 24 6 -0.00 -0.00 0.00 -0.14 0.11 -0.23 0.00 -0.00 0.00 25 6 0.00 -0.00 -0.00 0.23 -0.13 0.12 -0.00 0.00 -0.00 26 6 -0.29 0.15 0.05 0.00 0.00 -0.00 -0.03 0.10 -0.23 27 6 0.20 -0.06 -0.16 -0.00 -0.00 0.00 -0.09 -0.06 0.33 28 6 -0.23 0.13 -0.00 -0.00 0.00 -0.00 -0.08 0.16 -0.34 29 6 0.37 -0.20 -0.03 0.00 -0.00 0.00 0.06 -0.09 0.16 30 6 -0.22 0.08 0.13 0.00 0.00 -0.00 0.08 0.06 -0.32 31 6 0.17 -0.11 0.03 0.00 -0.00 0.00 0.06 -0.16 0.36 32 1 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 33 1 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 34 1 0.10 -0.04 0.02 -0.01 0.00 -0.00 -0.02 0.01 0.00 35 1 -0.03 -0.03 0.02 -0.00 -0.00 0.02 0.01 0.01 -0.02 36 1 0.00 -0.00 0.00 0.01 -0.00 0.00 -0.00 -0.00 -0.00 37 1 0.00 -0.00 0.00 -0.04 0.09 -0.39 0.00 -0.00 0.00 38 1 0.00 -0.00 0.00 0.33 -0.16 -0.04 -0.00 0.00 0.00 39 1 -0.00 0.00 -0.00 0.03 -0.09 0.37 -0.00 0.00 -0.00 40 1 -0.00 0.00 -0.00 -0.33 0.15 0.05 0.00 -0.00 -0.00 41 1 -0.07 -0.07 0.31 0.00 0.00 -0.00 0.27 -0.07 -0.24 42 1 -0.45 0.25 0.00 -0.00 0.00 0.00 -0.13 0.01 0.20 43 1 -0.02 0.09 -0.24 -0.00 0.00 0.00 -0.28 0.07 0.26 44 1 -0.00 0.02 0.04 -0.00 -0.00 0.00 -0.00 -0.00 -0.03 45 1 -0.02 0.02 -0.00 -0.00 -0.00 -0.00 0.01 -0.05 -0.01 46 1 -0.00 -0.00 0.01 0.00 0.00 -0.01 -0.00 -0.00 -0.00 47 1 0.00 -0.00 0.01 -0.00 0.00 0.00 0.00 0.00 0.01 48 1 0.00 0.02 0.00 0.00 -0.01 -0.00 0.01 0.00 0.00 121 122 123 A A A Frequencies -- 2314.6179 3045.3752 3092.5129 Red. masses -- 12.6811 1.0342 1.0841 Frc consts -- 40.0283 5.6510 6.1084 IR Inten -- 342.8978 29.6158 0.5920 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 2 9 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 3 9 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 4 8 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 5 7 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 6 7 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 7 7 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 8 7 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 9 7 -0.39 0.26 -0.35 -0.00 0.00 -0.00 -0.00 0.00 -0.00 10 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 11 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 12 6 0.00 0.00 0.00 -0.00 0.00 -0.00 0.01 -0.01 -0.01 13 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 14 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.06 0.05 -0.02 15 6 -0.00 -0.00 0.00 -0.01 -0.04 -0.03 0.02 -0.01 0.01 16 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 17 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 18 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 19 6 0.54 -0.35 0.48 0.00 -0.00 0.00 0.00 -0.00 0.00 20 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 21 6 0.01 -0.00 0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 22 6 -0.01 0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 23 6 -0.08 0.05 -0.07 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 24 6 -0.01 0.01 -0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 25 6 0.01 -0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 26 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 27 6 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 28 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 29 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 30 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 31 6 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 32 1 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 33 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 34 1 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 35 1 -0.00 0.00 -0.00 0.01 -0.01 0.00 0.73 -0.55 0.20 36 1 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 37 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 38 1 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 39 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 40 1 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 41 1 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 42 1 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 43 1 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 44 1 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.14 0.10 -0.05 45 1 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.04 0.13 46 1 0.00 -0.00 0.00 -0.44 0.32 -0.09 -0.16 0.12 -0.03 47 1 -0.00 -0.00 -0.00 0.51 0.31 -0.12 -0.11 -0.07 0.03 48 1 -0.00 0.00 -0.00 0.01 -0.17 0.54 0.01 0.02 -0.08 124 125 126 A A A Frequencies -- 3099.4044 3113.2062 3124.4676 Red. masses -- 1.0602 1.1023 1.1024 Frc consts -- 6.0007 6.2947 6.3409 IR Inten -- 14.1985 35.9439 25.6812 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 0.01 -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 -0.16 0.12 -0.04 0.09 -0.07 0.02 0.19 -0.15 0.05 36 1 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 37 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 38 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 39 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 40 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 41 1 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 42 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 43 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 44 1 -0.54 0.40 -0.18 0.01 -0.01 0.00 0.00 -0.00 0.00 45 1 -0.06 -0.21 0.64 0.00 0.00 -0.02 0.00 0.01 -0.03 46 1 0.05 -0.04 0.01 0.17 -0.14 0.05 0.61 -0.46 0.11 47 1 0.04 0.02 -0.01 0.63 0.39 -0.14 0.14 0.10 -0.05 48 1 -0.00 -0.00 0.02 -0.02 0.17 -0.58 -0.01 -0.16 0.53 127 128 129 A A A Frequencies -- 3152.2248 3191.5159 3195.3163 Red. masses -- 1.1073 1.0885 1.0903 Frc consts -- 6.4824 6.5326 6.5586 IR Inten -- 3.1654 6.2970 2.6445 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 2 9 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 3 9 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 4 8 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 5 7 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 6 7 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 7 7 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 8 7 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 9 7 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 10 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 11 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 12 6 -0.04 0.05 -0.07 -0.00 0.00 -0.00 0.00 -0.00 0.00 13 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 14 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 15 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 16 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 17 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 18 6 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 19 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 20 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 21 6 0.00 -0.00 -0.00 -0.06 0.02 0.03 0.01 -0.00 -0.00 22 6 0.00 -0.00 -0.00 0.01 0.00 -0.05 -0.00 -0.00 0.01 23 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 24 6 -0.00 0.00 0.00 -0.01 0.00 0.00 -0.07 0.03 0.03 25 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.01 0.00 -0.03 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 27 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 28 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 29 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 30 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 31 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 32 1 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 33 1 -0.01 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 34 1 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 35 1 0.02 -0.02 0.01 -0.00 0.00 0.00 -0.00 0.00 -0.00 36 1 0.00 0.00 -0.00 -0.02 -0.01 0.03 0.00 0.00 -0.00 37 1 -0.00 0.00 0.00 0.66 -0.27 -0.30 -0.07 0.03 0.03 38 1 -0.00 -0.00 0.00 -0.12 -0.05 0.60 0.02 0.01 -0.09 39 1 0.00 -0.00 -0.00 0.10 -0.04 -0.04 0.79 -0.32 -0.35 40 1 0.00 -0.00 0.00 -0.01 -0.00 0.05 -0.07 -0.03 0.34 41 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 42 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 43 1 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 44 1 0.54 -0.40 0.17 0.00 -0.00 0.00 -0.00 0.00 -0.00 45 1 -0.08 -0.21 0.68 -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 -- 3201.8767 3205.6685 3213.6139 Red. masses -- 1.0897 1.0955 1.0964 Frc consts -- 6.5820 6.6326 6.6715 IR Inten -- 2.1275 6.9355 0.0999 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 2 9 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 3 9 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 4 8 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 5 7 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 6 7 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 7 7 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 8 7 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 9 7 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 11 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 12 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 13 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 14 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 15 6 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 16 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 17 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 18 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 19 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 20 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 21 6 -0.00 0.00 0.00 0.05 -0.02 -0.02 -0.00 0.00 -0.00 22 6 -0.00 -0.00 0.00 0.01 0.01 -0.07 0.00 -0.00 0.00 23 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 24 6 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 25 6 0.00 0.00 -0.00 0.00 0.00 -0.01 -0.00 -0.00 0.00 26 6 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 27 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 28 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 29 6 0.00 0.02 -0.05 0.00 0.00 -0.00 0.01 0.02 -0.07 30 6 0.05 -0.04 0.03 0.00 -0.00 0.00 -0.04 0.03 -0.02 31 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 32 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 33 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 34 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 35 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 36 1 -0.00 -0.00 0.00 0.02 0.01 -0.03 0.00 0.00 -0.00 37 1 0.00 -0.00 -0.00 -0.52 0.22 0.24 0.00 -0.00 -0.00 38 1 0.00 0.00 -0.00 -0.15 -0.07 0.76 0.00 0.00 -0.00 39 1 0.00 -0.00 -0.00 -0.01 0.00 0.00 0.00 -0.00 -0.00 40 1 -0.00 -0.00 0.00 -0.02 -0.01 0.08 0.00 0.00 -0.00 41 1 -0.02 0.02 -0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 42 1 -0.06 -0.16 0.58 -0.00 -0.00 0.00 -0.09 -0.21 0.76 43 1 -0.57 0.43 -0.33 -0.00 0.00 -0.00 0.44 -0.33 0.25 44 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 45 1 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 46 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 47 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 48 1 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 133 134 135 A A A Frequencies -- 3214.7870 3230.2024 3246.1561 Red. masses -- 1.0936 1.0911 1.0972 Frc consts -- 6.6589 6.7077 6.8118 IR Inten -- 1.4935 11.3715 3.6790 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 2 9 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 3 9 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 4 8 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 5 7 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 6 7 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 7 7 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 8 7 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 9 7 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 10 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.08 -0.01 -0.04 11 6 0.00 0.00 0.00 0.00 -0.00 0.00 -0.01 0.01 -0.01 12 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 13 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 14 6 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 15 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 16 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 17 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 18 6 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 19 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 20 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 21 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 22 6 -0.00 -0.00 0.01 0.00 0.00 -0.00 -0.00 0.00 -0.00 23 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 24 6 0.03 -0.01 -0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 25 6 0.02 0.01 -0.08 -0.00 -0.00 0.00 -0.00 -0.00 0.00 26 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 27 6 -0.00 0.00 -0.00 -0.06 0.05 -0.04 -0.00 0.00 0.00 28 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 29 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 30 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 31 6 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 32 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.86 0.12 0.46 33 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.10 -0.05 0.11 34 1 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 35 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 36 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 37 1 0.04 -0.02 -0.02 -0.00 0.00 0.00 -0.00 0.00 0.00 38 1 0.01 0.01 -0.06 -0.00 -0.00 0.00 -0.00 -0.00 0.00 39 1 -0.30 0.12 0.13 0.00 -0.00 -0.00 0.00 -0.00 -0.00 40 1 -0.18 -0.08 0.91 0.00 0.00 -0.00 0.00 0.00 -0.00 41 1 0.00 -0.00 0.00 0.71 -0.55 0.42 0.00 -0.00 0.00 42 1 -0.00 -0.00 0.00 -0.00 -0.00 0.02 -0.00 -0.00 0.00 43 1 0.00 -0.00 0.00 -0.02 0.01 -0.01 -0.00 0.00 -0.00 44 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 45 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 46 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 47 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 48 1 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 136 137 138 A A A Frequencies -- 3259.2855 3259.4283 3555.8109 Red. masses -- 1.0953 1.1006 1.0678 Frc consts -- 6.8555 6.8889 7.9546 IR Inten -- 7.1175 1.7406 843.7658 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 -0.06 0.03 -0.07 0.00 0.00 -0.00 12 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 13 6 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 14 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 15 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 16 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 17 6 0.05 0.01 -0.07 0.00 0.00 -0.00 -0.00 0.00 0.00 18 6 -0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 19 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 20 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 21 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 22 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 23 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 24 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 25 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 26 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 27 6 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 28 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 29 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 30 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 31 6 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 32 1 0.00 0.00 0.00 -0.14 -0.02 -0.07 -0.00 -0.00 -0.00 33 1 -0.01 0.00 -0.01 0.60 -0.32 0.71 0.00 0.00 0.00 34 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.15 -0.49 0.85 35 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 36 1 -0.50 -0.16 0.85 -0.01 -0.00 0.01 -0.00 0.00 0.00 37 1 -0.05 0.02 0.02 -0.00 0.00 0.00 -0.00 0.00 0.00 38 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 39 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 40 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 41 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 42 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 43 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 44 1 -0.00 -0.00 0.00 0.01 -0.01 0.00 0.00 -0.00 -0.00 45 1 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 46 1 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 47 1 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 16 and mass 31.97207 Atom 2 has atomic number 9 and mass 18.99840 Atom 3 has atomic number 9 and mass 18.99840 Atom 4 has atomic number 8 and mass 15.99491 Atom 5 has atomic number 7 and mass 14.00307 Atom 6 has atomic number 7 and mass 14.00307 Atom 7 has atomic number 7 and mass 14.00307 Atom 8 has atomic number 7 and mass 14.00307 Atom 9 has atomic number 7 and mass 14.00307 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 6 and mass 12.00000 Atom 23 has atomic number 6 and mass 12.00000 Atom 24 has atomic number 6 and mass 12.00000 Atom 25 has atomic number 6 and mass 12.00000 Atom 26 has atomic number 6 and mass 12.00000 Atom 27 has atomic number 6 and mass 12.00000 Atom 28 has atomic number 6 and mass 12.00000 Atom 29 has atomic number 6 and mass 12.00000 Atom 30 has atomic number 6 and mass 12.00000 Atom 31 has atomic number 6 and mass 12.00000 Atom 32 has atomic number 1 and mass 1.00783 Atom 33 has atomic number 1 and mass 1.00783 Atom 34 has atomic number 1 and mass 1.00783 Atom 35 has atomic number 1 and mass 1.00783 Atom 36 has atomic number 1 and mass 1.00783 Atom 37 has atomic number 1 and mass 1.00783 Atom 38 has atomic number 1 and mass 1.00783 Atom 39 has atomic number 1 and mass 1.00783 Atom 40 has atomic number 1 and mass 1.00783 Atom 41 has atomic number 1 and mass 1.00783 Atom 42 has atomic number 1 and mass 1.00783 Atom 43 has atomic number 1 and mass 1.00783 Atom 44 has atomic number 1 and mass 1.00783 Atom 45 has atomic number 1 and mass 1.00783 Atom 46 has atomic number 1 and mass 1.00783 Atom 47 has atomic number 1 and mass 1.00783 Atom 48 has atomic number 1 and mass 1.00783 Molecular mass: 437.11219 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 7997.73263******************** X 0.07581 0.96962 -0.23256 Y -0.52049 0.23742 0.82020 Z 0.85049 0.05886 0.52268 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): 0.22566 0.07055 0.06483 Zero-point vibrational energy 933804.3 (Joules/Mol) 223.18458 (Kcal/Mol) Warning -- explicit consideration of 42 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 18.90 33.16 36.65 47.41 49.06 (Kelvin) 69.21 85.82 96.21 112.36 127.25 155.12 205.25 214.00 225.75 243.81 265.93 294.07 313.55 325.18 361.69 392.91 405.67 409.00 418.12 453.82 487.63 542.59 557.55 566.30 580.10 586.25 632.41 667.11 677.08 693.27 771.03 777.50 818.29 821.51 829.00 837.98 870.32 899.67 916.18 933.47 950.31 958.20 992.13 1006.09 1020.17 1059.72 1061.33 1085.81 1099.29 1112.69 1120.39 1130.70 1197.21 1218.17 1224.08 1246.05 1247.37 1258.65 1286.21 1307.57 1326.55 1342.63 1379.57 1399.07 1404.16 1414.48 1435.69 1445.57 1463.04 1482.75 1486.94 1519.83 1544.63 1577.74 1598.93 1615.74 1641.93 1644.62 1671.97 1682.34 1701.19 1725.26 1744.37 1756.13 1773.62 1779.32 1804.84 1817.47 1869.12 1880.93 1901.83 1908.01 1913.26 1927.03 1940.29 1980.51 1988.14 2001.98 2023.43 2054.55 2068.37 2089.77 2121.14 2138.45 2139.86 2144.28 2155.17 2165.65 2201.87 2214.33 2232.99 2288.75 2333.19 2362.35 2387.90 3330.22 4381.62 4449.44 4459.35 4479.21 4495.41 4535.35 4591.88 4597.35 4606.79 4612.24 4623.67 4625.36 4647.54 4670.49 4689.38 4689.59 5116.02 Zero-point correction= 0.355667 (Hartree/Particle) Thermal correction to Energy= 0.382329 Thermal correction to Enthalpy= 0.383273 Thermal correction to Gibbs Free Energy= 0.295101 Sum of electronic and zero-point Energies= -1795.471823 Sum of electronic and thermal Energies= -1795.445162 Sum of electronic and thermal Enthalpies= -1795.444218 Sum of electronic and thermal Free Energies= -1795.532390 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 239.915 102.168 185.574 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 44.115 Rotational 0.889 2.981 36.986 Vibrational 238.138 96.206 104.473 Vibration 1 0.593 1.987 7.469 Vibration 2 0.593 1.985 6.353 Vibration 3 0.593 1.985 6.154 Vibration 4 0.594 1.983 5.643 Vibration 5 0.594 1.983 5.576 Vibration 6 0.595 1.978 4.894 Vibration 7 0.597 1.974 4.469 Vibration 8 0.598 1.970 4.243 Vibration 9 0.599 1.964 3.938 Vibration 10 0.601 1.957 3.694 Vibration 11 0.606 1.943 3.308 Vibration 12 0.616 1.911 2.768 Vibration 13 0.618 1.904 2.688 Vibration 14 0.621 1.895 2.587 Vibration 15 0.625 1.880 2.442 Vibration 16 0.631 1.861 2.279 Vibration 17 0.640 1.834 2.093 Vibration 18 0.646 1.814 1.976 Vibration 19 0.650 1.801 1.910 Vibration 20 0.663 1.760 1.721 Vibration 21 0.676 1.723 1.577 Vibration 22 0.681 1.707 1.522 Vibration 23 0.683 1.703 1.508 Vibration 24 0.687 1.691 1.470 Vibration 25 0.703 1.644 1.334 Vibration 26 0.719 1.598 1.217 Vibration 27 0.748 1.519 1.051 Vibration 28 0.756 1.497 1.010 Vibration 29 0.761 1.484 0.986 Vibration 30 0.769 1.463 0.951 Vibration 31 0.772 1.454 0.936 Vibration 32 0.800 1.384 0.828 Vibration 33 0.821 1.331 0.756 Vibration 34 0.828 1.315 0.736 Vibration 35 0.838 1.290 0.705 Vibration 36 0.891 1.171 0.574 Vibration 37 0.895 1.161 0.564 Vibration 38 0.925 1.099 0.507 Vibration 39 0.927 1.094 0.502 Vibration 40 0.933 1.083 0.492 Vibration 41 0.939 1.069 0.481 Vibration 42 0.963 1.021 0.441 Q Log10(Q) Ln(Q) Total Bot 0.183257-135 -135.736940 -312.545854 Total V=0 0.721941D+28 27.858502 64.146571 Vib (Bot) 0.188847-151 -151.723890 -349.357168 Vib (Bot) 1 0.157700D+02 1.197833 2.758111 Vib (Bot) 2 0.898776D+01 0.953651 2.195864 Vib (Bot) 3 0.813069D+01 0.910127 2.095645 Vib (Bot) 4 0.628184D+01 0.798087 1.837663 Vib (Bot) 5 0.607064D+01 0.783234 1.803463 Vib (Bot) 6 0.429799D+01 0.633266 1.458148 Vib (Bot) 7 0.346220D+01 0.539352 1.241904 Vib (Bot) 8 0.308556D+01 0.489333 1.126732 Vib (Bot) 9 0.263780D+01 0.421242 0.969945 Vib (Bot) 10 0.232525D+01 0.366470 0.843827 Vib (Bot) 11 0.190058D+01 0.278886 0.642158 Vib (Bot) 12 0.142432D+01 0.153607 0.353693 Vib (Bot) 13 0.136376D+01 0.134737 0.310243 Vib (Bot) 14 0.128965D+01 0.110473 0.254373 Vib (Bot) 15 0.118946D+01 0.075350 0.173499 Vib (Bot) 16 0.108485D+01 0.035370 0.081442 Vib (Bot) 17 0.973926D+00 -0.011474 -0.026420 Vib (Bot) 18 0.908448D+00 -0.041700 -0.096018 Vib (Bot) 19 0.872954D+00 -0.059009 -0.135873 Vib (Bot) 20 0.775865D+00 -0.110214 -0.253776 Vib (Bot) 21 0.706584D+00 -0.150836 -0.347313 Vib (Bot) 22 0.681188D+00 -0.166733 -0.383916 Vib (Bot) 23 0.674807D+00 -0.170821 -0.393329 Vib (Bot) 24 0.657832D+00 -0.181885 -0.418806 Vib (Bot) 25 0.597598D+00 -0.223591 -0.514837 Vib (Bot) 26 0.548251D+00 -0.261021 -0.601023 Vib (Bot) 27 0.480403D+00 -0.318394 -0.733130 Vib (Bot) 28 0.464110D+00 -0.333379 -0.767635 Vib (Bot) 29 0.454953D+00 -0.342034 -0.787562 Vib (Bot) 30 0.441026D+00 -0.355536 -0.818651 Vib (Bot) 31 0.435026D+00 -0.361485 -0.832350 Vib (Bot) 32 0.393431D+00 -0.405131 -0.932848 Vib (Bot) 33 0.365718D+00 -0.436854 -1.005894 Vib (Bot) 34 0.358245D+00 -0.445820 -1.026538 Vib (Bot) 35 0.346547D+00 -0.460237 -1.059736 Vib (Bot) 36 0.296793D+00 -0.527546 -1.214720 Vib (Bot) 37 0.293075D+00 -0.533021 -1.227325 Vib (Bot) 38 0.270943D+00 -0.567121 -1.305845 Vib (Bot) 39 0.269285D+00 -0.569788 -1.311986 Vib (Bot) 40 0.265479D+00 -0.575970 -1.326219 Vib (Bot) 41 0.260995D+00 -0.583367 -1.343253 Vib (Bot) 42 0.245605D+00 -0.609763 -1.404031 Vib (V=0) 0.743963D+12 11.871552 27.335258 Vib (V=0) 1 0.162780D+02 1.211600 2.789812 Vib (V=0) 2 0.950166D+01 0.977799 2.251466 Vib (V=0) 3 0.864605D+01 0.936818 2.157102 Vib (V=0) 4 0.680171D+01 0.832618 1.917174 Vib (V=0) 5 0.659119D+01 0.818964 1.885734 Vib (V=0) 6 0.482698D+01 0.683675 1.574220 Vib (V=0) 7 0.399812D+01 0.601855 1.385823 Vib (V=0) 8 0.362580D+01 0.559404 1.288076 Vib (V=0) 9 0.318477D+01 0.503078 1.158380 Vib (V=0) 10 0.287840D+01 0.459151 1.057234 Vib (V=0) 11 0.246525D+01 0.391861 0.902292 Vib (V=0) 12 0.200953D+01 0.303095 0.697901 Vib (V=0) 13 0.195253D+01 0.290597 0.669124 Vib (V=0) 14 0.188319D+01 0.274893 0.632965 Vib (V=0) 15 0.179028D+01 0.252920 0.582370 Vib (V=0) 16 0.169453D+01 0.229049 0.527405 Vib (V=0) 17 0.159477D+01 0.202699 0.466732 Vib (V=0) 18 0.153696D+01 0.186661 0.429804 Vib (V=0) 19 0.150601D+01 0.177827 0.409461 Vib (V=0) 20 0.142302D+01 0.153211 0.352782 Vib (V=0) 21 0.136560D+01 0.135323 0.311593 Vib (V=0) 22 0.134500D+01 0.128721 0.296391 Vib (V=0) 23 0.133986D+01 0.127059 0.292565 Vib (V=0) 24 0.132628D+01 0.122636 0.282380 Vib (V=0) 25 0.127918D+01 0.106932 0.246220 Vib (V=0) 26 0.124201D+01 0.094125 0.216731 Vib (V=0) 27 0.119339D+01 0.076782 0.176796 Vib (V=0) 28 0.118220D+01 0.072691 0.167378 Vib (V=0) 29 0.117600D+01 0.070409 0.162123 Vib (V=0) 30 0.116671D+01 0.066963 0.154189 Vib (V=0) 31 0.116276D+01 0.065489 0.150794 Vib (V=0) 32 0.113623D+01 0.055466 0.127716 Vib (V=0) 33 0.111948D+01 0.049014 0.112860 Vib (V=0) 34 0.111509D+01 0.047311 0.108938 Vib (V=0) 35 0.110835D+01 0.044679 0.102876 Vib (V=0) 36 0.108145D+01 0.034007 0.078304 Vib (V=0) 37 0.107956D+01 0.033248 0.076556 Vib (V=0) 38 0.106869D+01 0.028852 0.066435 Vib (V=0) 39 0.106790D+01 0.028532 0.065697 Vib (V=0) 40 0.106611D+01 0.027802 0.064015 Vib (V=0) 41 0.106402D+01 0.026950 0.062054 Vib (V=0) 42 0.105707D+01 0.024102 0.055496 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.359206D+09 8.555343 19.699406 Rotational 0.270151D+08 7.431607 17.111908 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000003815 0.000003243 0.000005017 2 9 -0.000001542 0.000000991 0.000001634 3 9 -0.000013008 0.000003617 0.000007264 4 8 -0.000001925 0.000000561 0.000002913 5 7 0.000008866 0.000006698 0.000004597 6 7 0.000005441 -0.000006296 -0.000002478 7 7 0.000000679 0.000002004 -0.000017945 8 7 -0.000001709 0.000000054 0.000004378 9 7 0.000007475 -0.000009047 0.000006762 10 6 -0.000013751 -0.000010055 0.000014066 11 6 0.000015665 0.000011118 -0.000001625 12 6 -0.000006690 -0.000005586 0.000000902 13 6 0.000019617 0.000007808 -0.000006479 14 6 -0.000025399 -0.000009649 0.000002292 15 6 0.000006487 0.000004774 -0.000000730 16 6 0.000010684 0.000003455 -0.000005069 17 6 -0.000002546 -0.000000807 -0.000003522 18 6 0.000002737 0.000004717 -0.000002840 19 6 -0.000008108 0.000006582 -0.000014942 20 6 -0.000003041 -0.000001066 0.000002976 21 6 -0.000002150 0.000002807 0.000001000 22 6 0.000003488 -0.000004520 0.000006088 23 6 -0.000003329 -0.000001816 0.000002274 24 6 0.000006780 -0.000004659 -0.000004180 25 6 0.000002208 -0.000002779 -0.000001987 26 6 -0.000011042 0.000005479 0.000003450 27 6 -0.000007117 0.000005700 -0.000002685 28 6 0.000024584 -0.000011063 -0.000008000 29 6 -0.000015775 0.000006136 0.000006224 30 6 0.000003086 0.000001577 -0.000007795 31 6 0.000007185 -0.000006000 0.000008860 32 1 0.000001334 -0.000001319 -0.000002953 33 1 -0.000001812 -0.000002254 0.000004026 34 1 0.000001409 -0.000003604 0.000002148 35 1 0.000000538 -0.000000928 0.000001736 36 1 0.000002005 0.000001204 0.000001523 37 1 0.000002425 -0.000001270 -0.000001420 38 1 0.000000166 -0.000000430 -0.000002088 39 1 -0.000001974 -0.000001871 -0.000001847 40 1 -0.000001589 0.000000150 -0.000001585 41 1 0.000000337 -0.000002070 -0.000002425 42 1 -0.000001667 0.000001633 -0.000001274 43 1 0.000000895 0.000001739 0.000000697 44 1 0.000002369 -0.000000858 0.000002794 45 1 0.000001938 0.000001534 -0.000001767 46 1 -0.000004331 -0.000000576 -0.000000793 47 1 -0.000002779 0.000002373 0.000000898 48 1 -0.000003297 0.000002570 0.000001913 ------------------------------------------------------------------- Cartesian Forces: Max 0.000025399 RMS 0.000006380 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000014800 RMS 0.000002989 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 --- 0.00186 0.00195 0.00214 0.00333 0.00451 Eigenvalues --- 0.00643 0.00830 0.00900 0.01451 0.01522 Eigenvalues --- 0.01546 0.01647 0.01736 0.01748 0.01804 Eigenvalues --- 0.01848 0.01982 0.02156 0.02273 0.02328 Eigenvalues --- 0.02351 0.02358 0.02375 0.02481 0.02592 Eigenvalues --- 0.02639 0.02763 0.02873 0.02937 0.03222 Eigenvalues --- 0.03589 0.03624 0.03808 0.04246 0.04302 Eigenvalues --- 0.04505 0.04547 0.04730 0.04897 0.05084 Eigenvalues --- 0.05259 0.05760 0.06097 0.06631 0.07231 Eigenvalues --- 0.07632 0.07770 0.08364 0.08490 0.09479 Eigenvalues --- 0.10306 0.10676 0.11052 0.11271 0.11508 Eigenvalues --- 0.11606 0.11823 0.11874 0.11934 0.12033 Eigenvalues --- 0.12720 0.13698 0.14669 0.15378 0.15847 Eigenvalues --- 0.16227 0.17297 0.17480 0.17673 0.17848 Eigenvalues --- 0.18016 0.18205 0.18515 0.19196 0.19300 Eigenvalues --- 0.19458 0.19499 0.19602 0.20740 0.21203 Eigenvalues --- 0.21812 0.22352 0.22590 0.23187 0.23402 Eigenvalues --- 0.25139 0.25792 0.26240 0.26282 0.27018 Eigenvalues --- 0.28729 0.28993 0.29602 0.30830 0.32557 Eigenvalues --- 0.32699 0.33299 0.33616 0.33692 0.33854 Eigenvalues --- 0.34377 0.34552 0.34617 0.35088 0.35602 Eigenvalues --- 0.35969 0.36034 0.36206 0.36297 0.36364 Eigenvalues --- 0.36599 0.36783 0.36909 0.37085 0.37362 Eigenvalues --- 0.37514 0.37564 0.38081 0.38549 0.41071 Eigenvalues --- 0.41569 0.42305 0.42593 0.44311 0.45134 Eigenvalues --- 0.45637 0.45726 0.45897 0.46635 0.47266 Eigenvalues --- 0.47527 0.48168 0.50584 0.50697 0.51772 Eigenvalues --- 0.55895 0.59195 1.20975 Angle between quadratic step and forces= 68.85 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00019646 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 3.30483 0.00000 0.00000 0.00003 0.00003 3.30486 R2 3.25825 -0.00000 0.00000 -0.00001 -0.00001 3.25824 R3 2.58357 0.00000 0.00000 0.00000 0.00000 2.58358 R4 2.57372 -0.00001 0.00000 -0.00005 -0.00005 2.57367 R5 2.67938 0.00000 0.00000 -0.00001 -0.00001 2.67937 R6 1.84510 0.00000 0.00000 0.00001 0.00001 1.84511 R7 2.57122 -0.00001 0.00000 -0.00001 -0.00001 2.57121 R8 2.54815 0.00001 0.00000 0.00002 0.00002 2.54817 R9 2.75311 0.00001 0.00000 0.00003 0.00003 2.75314 R10 2.49766 -0.00001 0.00000 -0.00002 -0.00002 2.49764 R11 2.57371 0.00001 0.00000 0.00004 0.00004 2.57375 R12 2.50309 -0.00001 0.00000 -0.00002 -0.00002 2.50307 R13 2.46270 0.00000 0.00000 -0.00000 -0.00000 2.46270 R14 2.61647 -0.00000 0.00000 -0.00001 -0.00001 2.61646 R15 2.18624 0.00001 0.00000 0.00001 0.00001 2.18625 R16 2.04014 -0.00000 0.00000 -0.00000 -0.00000 2.04014 R17 2.03826 -0.00000 0.00000 -0.00000 -0.00000 2.03826 R18 2.95202 -0.00000 0.00000 -0.00001 -0.00001 2.95201 R19 2.05796 -0.00000 0.00000 -0.00001 -0.00001 2.05796 R20 2.05677 -0.00000 0.00000 -0.00001 -0.00001 2.05676 R21 2.97688 0.00001 0.00000 0.00010 0.00010 2.97698 R22 2.89673 -0.00000 0.00000 -0.00002 -0.00002 2.89671 R23 2.91477 -0.00000 0.00000 -0.00002 -0.00002 2.91475 R24 2.85502 -0.00000 0.00000 -0.00002 -0.00002 2.85500 R25 2.06103 -0.00000 0.00000 -0.00001 -0.00001 2.06102 R26 2.06162 -0.00000 0.00000 -0.00000 -0.00000 2.06161 R27 2.06296 0.00000 0.00000 0.00000 0.00000 2.06296 R28 2.06178 -0.00000 0.00000 -0.00000 -0.00000 2.06178 R29 2.59127 0.00000 0.00000 0.00000 0.00000 2.59127 R30 2.03714 -0.00000 0.00000 0.00000 0.00000 2.03714 R31 2.78412 0.00000 0.00000 0.00001 0.00001 2.78413 R32 2.69893 -0.00000 0.00000 -0.00001 -0.00001 2.69892 R33 2.65559 0.00000 0.00000 -0.00000 -0.00000 2.65559 R34 2.65369 0.00000 0.00000 0.00001 0.00001 2.65370 R35 2.61846 0.00000 0.00000 0.00001 0.00001 2.61847 R36 2.04573 -0.00000 0.00000 -0.00001 -0.00001 2.04572 R37 2.65360 0.00000 0.00000 -0.00000 -0.00000 2.65360 R38 2.04588 -0.00000 0.00000 -0.00000 -0.00000 2.04587 R39 2.65056 0.00000 0.00000 0.00001 0.00001 2.65057 R40 2.62165 0.00000 0.00000 -0.00000 -0.00000 2.62165 R41 2.04619 -0.00000 0.00000 -0.00000 -0.00000 2.04619 R42 2.04370 0.00000 0.00000 0.00000 0.00000 2.04370 R43 2.64334 0.00000 0.00000 0.00001 0.00001 2.64335 R44 2.63839 -0.00001 0.00000 -0.00003 -0.00003 2.63836 R45 2.61558 -0.00000 0.00000 -0.00000 -0.00000 2.61558 R46 2.04136 0.00000 0.00000 0.00001 0.00001 2.04136 R47 2.61534 0.00001 0.00000 0.00003 0.00003 2.61537 R48 2.63107 -0.00001 0.00000 -0.00002 -0.00002 2.63105 R49 2.04494 0.00000 0.00000 0.00001 0.00001 2.04494 R50 2.61631 0.00001 0.00000 0.00002 0.00002 2.61633 R51 2.04552 -0.00000 0.00000 -0.00000 -0.00000 2.04552 A1 1.55967 -0.00000 0.00000 -0.00000 -0.00000 1.55966 A2 1.87214 0.00001 0.00000 0.00003 0.00003 1.87217 A3 1.90609 0.00000 0.00000 0.00001 0.00001 1.90610 A4 2.11782 -0.00001 0.00000 -0.00004 -0.00004 2.11778 A5 2.25924 0.00000 0.00000 0.00003 0.00003 2.25927 A6 1.79556 -0.00001 0.00000 -0.00001 -0.00001 1.79555 A7 1.79333 -0.00001 0.00000 -0.00002 -0.00002 1.79331 A8 1.96674 0.00000 0.00000 0.00000 0.00000 1.96674 A9 2.00184 0.00001 0.00000 0.00002 0.00002 2.00185 A10 2.12609 -0.00000 0.00000 0.00002 0.00002 2.12610 A11 2.15524 -0.00001 0.00000 -0.00003 -0.00003 2.15520 A12 1.92795 0.00000 0.00000 0.00001 0.00001 1.92795 A13 2.15059 -0.00001 0.00000 -0.00006 -0.00006 2.15054 A14 2.20459 0.00000 0.00000 0.00005 0.00005 2.20463 A15 1.98765 -0.00000 0.00000 -0.00000 -0.00000 1.98765 A16 1.89012 0.00000 0.00000 0.00001 0.00001 1.89013 A17 1.85617 -0.00000 0.00000 -0.00003 -0.00003 1.85614 A18 1.92831 0.00000 0.00000 0.00001 0.00001 1.92832 A19 1.90782 0.00000 0.00000 0.00001 0.00001 1.90783 A20 1.89030 -0.00000 0.00000 -0.00001 -0.00001 1.89029 A21 1.91377 -0.00000 0.00000 0.00001 0.00001 1.91378 A22 1.92415 0.00000 0.00000 -0.00000 -0.00000 1.92415 A23 1.86751 0.00000 0.00000 0.00003 0.00003 1.86754 A24 1.89977 0.00000 0.00000 -0.00002 -0.00002 1.89974 A25 1.92533 -0.00000 0.00000 -0.00001 -0.00001 1.92533 A26 1.93328 -0.00000 0.00000 -0.00001 -0.00001 1.93327 A27 1.96064 -0.00000 0.00000 -0.00002 -0.00002 1.96062 A28 1.93490 -0.00001 0.00000 -0.00004 -0.00004 1.93486 A29 1.87858 0.00000 0.00000 0.00001 0.00001 1.87859 A30 1.91317 0.00001 0.00000 0.00006 0.00006 1.91322 A31 1.89216 -0.00000 0.00000 -0.00000 -0.00000 1.89215 A32 1.88194 -0.00000 0.00000 0.00000 0.00000 1.88195 A33 1.93617 0.00000 0.00000 0.00004 0.00004 1.93621 A34 1.91771 -0.00000 0.00000 -0.00002 -0.00002 1.91769 A35 1.93334 -0.00000 0.00000 -0.00002 -0.00002 1.93332 A36 1.89226 -0.00000 0.00000 -0.00001 -0.00001 1.89225 A37 1.89664 0.00000 0.00000 0.00002 0.00002 1.89666 A38 1.88649 0.00000 0.00000 -0.00002 -0.00002 1.88648 A39 1.97983 -0.00000 0.00000 -0.00001 -0.00001 1.97982 A40 2.13711 -0.00000 0.00000 -0.00002 -0.00002 2.13708 A41 2.16597 0.00000 0.00000 0.00003 0.00003 2.16600 A42 1.93148 0.00000 0.00000 0.00001 0.00001 1.93149 A43 2.09922 0.00000 0.00000 0.00002 0.00002 2.09924 A44 2.25237 -0.00000 0.00000 -0.00002 -0.00002 2.25235 A45 1.98701 0.00000 0.00000 0.00000 0.00000 1.98701 A46 2.09016 0.00000 0.00000 0.00000 0.00000 2.09016 A47 2.20593 -0.00000 0.00000 -0.00001 -0.00001 2.20592 A48 2.11559 0.00000 0.00000 0.00001 0.00001 2.11559 A49 2.09837 -0.00000 0.00000 -0.00002 -0.00002 2.09836 A50 2.06922 0.00000 0.00000 0.00001 0.00001 2.06923 A51 2.11159 -0.00000 0.00000 -0.00000 -0.00000 2.11159 A52 2.10067 -0.00000 0.00000 -0.00001 -0.00001 2.10067 A53 2.07087 0.00000 0.00000 0.00001 0.00001 2.07088 A54 2.09221 -0.00000 0.00000 -0.00001 -0.00001 2.09220 A55 2.09680 -0.00000 0.00000 -0.00001 -0.00001 2.09679 A56 2.09416 0.00000 0.00000 0.00002 0.00002 2.09418 A57 2.09602 -0.00000 0.00000 -0.00000 -0.00000 2.09601 A58 2.09733 -0.00000 0.00000 -0.00002 -0.00002 2.09731 A59 2.08984 0.00000 0.00000 0.00002 0.00002 2.08986 A60 2.09224 -0.00000 0.00000 -0.00001 -0.00001 2.09223 A61 2.09398 0.00000 0.00000 0.00001 0.00001 2.09399 A62 2.09696 0.00000 0.00000 0.00001 0.00001 2.09697 A63 2.11125 0.00000 0.00000 -0.00000 -0.00000 2.11125 A64 2.08563 -0.00000 0.00000 -0.00002 -0.00002 2.08561 A65 2.08629 0.00000 0.00000 0.00002 0.00002 2.08630 A66 2.10085 0.00000 0.00000 0.00000 0.00000 2.10085 A67 2.14909 -0.00000 0.00000 0.00001 0.00001 2.14910 A68 2.03321 -0.00000 0.00000 -0.00001 -0.00001 2.03320 A69 2.09276 0.00000 0.00000 0.00003 0.00003 2.09279 A70 2.09095 0.00000 0.00000 0.00000 0.00000 2.09096 A71 2.09947 -0.00000 0.00000 -0.00003 -0.00003 2.09944 A72 2.06404 0.00000 0.00000 0.00002 0.00002 2.06406 A73 2.07133 0.00000 0.00000 0.00002 0.00002 2.07136 A74 2.14781 -0.00001 0.00000 -0.00004 -0.00004 2.14777 A75 2.05481 0.00000 0.00000 0.00002 0.00002 2.05483 A76 2.10840 -0.00000 0.00000 -0.00001 -0.00001 2.10839 A77 2.11997 -0.00000 0.00000 -0.00001 -0.00001 2.11996 A78 2.08074 0.00000 0.00000 0.00000 0.00000 2.08075 A79 2.11666 -0.00000 0.00000 -0.00001 -0.00001 2.11665 A80 2.08579 0.00000 0.00000 0.00001 0.00001 2.08579 A81 2.08218 -0.00000 0.00000 0.00001 0.00001 2.08218 A82 2.04398 -0.00000 0.00000 -0.00001 -0.00001 2.04397 A83 2.15703 0.00000 0.00000 0.00000 0.00000 2.15703 A84 3.14147 -0.00000 0.00000 -0.00004 -0.00004 3.14143 A85 3.14192 0.00000 0.00000 0.00002 0.00002 3.14194 D1 -0.00101 -0.00000 0.00000 -0.00001 -0.00001 -0.00103 D2 3.11615 -0.00000 0.00000 0.00000 0.00000 3.11615 D3 0.00584 0.00000 0.00000 0.00002 0.00002 0.00586 D4 -3.12128 0.00000 0.00000 -0.00000 -0.00000 -3.12128 D5 1.32687 -0.00000 0.00000 0.00005 0.00005 1.32692 D6 -0.76446 0.00000 0.00000 0.00007 0.00007 -0.76439 D7 -2.86810 0.00000 0.00000 0.00007 0.00007 -2.86803 D8 -0.00417 0.00000 0.00000 0.00004 0.00004 -0.00413 D9 -3.13727 0.00000 0.00000 -0.00006 -0.00006 -3.13733 D10 0.00408 0.00000 0.00000 -0.00000 -0.00000 0.00408 D11 -3.12643 0.00000 0.00000 0.00003 0.00003 -3.12641 D12 3.13628 0.00000 0.00000 0.00010 0.00010 3.13639 D13 0.00577 0.00000 0.00000 0.00013 0.00013 0.00590 D14 -1.61068 0.00000 0.00000 -0.00004 -0.00004 -1.61072 D15 2.51995 -0.00000 0.00000 -0.00007 -0.00007 2.51988 D16 0.49159 0.00000 0.00000 -0.00006 -0.00006 0.49154 D17 1.54129 -0.00000 0.00000 -0.00016 -0.00016 1.54113 D18 -0.61127 -0.00000 0.00000 -0.00018 -0.00018 -0.61145 D19 -2.63962 -0.00000 0.00000 -0.00017 -0.00017 -2.63979 D20 0.00305 -0.00000 0.00000 -0.00006 -0.00006 0.00298 D21 3.13736 0.00000 0.00000 0.00000 0.00000 3.13736 D22 -0.00071 0.00000 0.00000 0.00006 0.00006 -0.00064 D23 -3.13488 -0.00000 0.00000 -0.00001 -0.00001 -3.13489 D24 -0.00206 -0.00000 0.00000 -0.00003 -0.00003 -0.00209 D25 3.12803 -0.00000 0.00000 -0.00006 -0.00006 3.12796 D26 -0.00413 0.00000 0.00000 0.00000 0.00000 -0.00413 D27 -3.12082 0.00000 0.00000 -0.00001 -0.00001 -3.12084 D28 0.00888 0.00000 0.00000 0.00002 0.00002 0.00889 D29 3.13705 -0.00000 0.00000 -0.00004 -0.00004 3.13701 D30 0.96093 0.00000 0.00000 -0.00002 -0.00002 0.96091 D31 3.06711 0.00000 0.00000 -0.00003 -0.00003 3.06708 D32 -1.09150 -0.00000 0.00000 -0.00006 -0.00006 -1.09156 D33 3.09258 0.00000 0.00000 0.00000 0.00000 3.09258 D34 -1.08443 0.00000 0.00000 -0.00001 -0.00001 -1.08443 D35 1.04015 -0.00000 0.00000 -0.00004 -0.00004 1.04011 D36 -1.11210 0.00000 0.00000 0.00001 0.00001 -1.11209 D37 0.99408 0.00000 0.00000 -0.00000 -0.00000 0.99407 D38 3.11865 -0.00000 0.00000 -0.00003 -0.00003 3.11862 D39 -1.09391 -0.00000 0.00000 -0.00007 -0.00007 -1.09398 D40 1.05328 0.00000 0.00000 -0.00004 -0.00004 1.05323 D41 3.10763 -0.00000 0.00000 -0.00006 -0.00006 3.10757 D42 3.08950 -0.00000 0.00000 -0.00007 -0.00007 3.08944 D43 -1.04650 0.00000 0.00000 -0.00004 -0.00004 -1.04654 D44 1.00785 -0.00000 0.00000 -0.00006 -0.00006 1.00779 D45 0.96977 -0.00000 0.00000 -0.00004 -0.00004 0.96973 D46 3.11695 0.00000 0.00000 -0.00001 -0.00001 3.11694 D47 -1.11188 0.00000 0.00000 -0.00003 -0.00003 -1.11191 D48 -0.01640 -0.00000 0.00000 -0.00008 -0.00008 -0.01648 D49 3.13475 -0.00000 0.00000 -0.00007 -0.00007 3.13468 D50 2.06436 -0.00000 0.00000 -0.00005 -0.00005 2.06431 D51 -1.06767 -0.00000 0.00000 -0.00004 -0.00004 -1.06771 D52 -2.11421 -0.00000 0.00000 -0.00009 -0.00009 -2.11430 D53 1.03694 -0.00000 0.00000 -0.00008 -0.00008 1.03686 D54 1.03440 -0.00000 0.00000 0.00003 0.00003 1.03443 D55 3.12651 -0.00000 0.00000 0.00004 0.00004 3.12655 D56 -1.07352 -0.00000 0.00000 -0.00001 -0.00001 -1.07352 D57 -1.12495 0.00000 0.00000 0.00006 0.00006 -1.12489 D58 0.96716 0.00000 0.00000 0.00007 0.00007 0.96723 D59 3.05032 0.00000 0.00000 0.00002 0.00002 3.05034 D60 3.10810 0.00000 0.00000 0.00003 0.00003 3.10812 D61 -1.08298 0.00000 0.00000 0.00003 0.00003 -1.08294 D62 1.00018 -0.00000 0.00000 -0.00001 -0.00001 1.00017 D63 2.32286 0.00000 0.00000 -0.00006 -0.00006 2.32280 D64 -0.84580 0.00000 0.00000 -0.00005 -0.00005 -0.84585 D65 -1.78596 -0.00000 0.00000 -0.00008 -0.00008 -1.78603 D66 1.32857 -0.00000 0.00000 -0.00006 -0.00006 1.32850 D67 0.27057 0.00000 0.00000 -0.00005 -0.00005 0.27051 D68 -2.89810 0.00000 0.00000 -0.00003 -0.00003 -2.89813 D69 -0.00944 -0.00000 0.00000 -0.00003 -0.00003 -0.00947 D70 -3.13657 0.00000 0.00000 0.00004 0.00004 -3.13653 D71 3.11606 0.00000 0.00000 0.00000 0.00000 3.11606 D72 -0.01106 0.00000 0.00000 0.00006 0.00006 -0.01100 D73 2.94468 0.00000 0.00000 -0.00020 -0.00020 2.94447 D74 -0.20019 0.00000 0.00000 -0.00021 -0.00021 -0.20040 D75 -0.21216 -0.00000 0.00000 -0.00027 -0.00027 -0.21243 D76 2.92616 -0.00000 0.00000 -0.00028 -0.00028 2.92588 D77 3.13210 -0.00000 0.00000 -0.00001 -0.00001 3.13209 D78 -0.02076 0.00000 0.00000 -0.00001 -0.00001 -0.02077 D79 -0.00627 -0.00000 0.00000 -0.00001 -0.00001 -0.00628 D80 3.12405 0.00000 0.00000 0.00000 0.00000 3.12405 D81 -3.13363 0.00000 0.00000 0.00001 0.00001 -3.13362 D82 0.00063 0.00000 0.00000 0.00002 0.00002 0.00065 D83 0.00477 0.00000 0.00000 0.00001 0.00001 0.00478 D84 3.13903 0.00000 0.00000 0.00001 0.00001 3.13905 D85 0.00384 0.00000 0.00000 0.00001 0.00001 0.00384 D86 3.13912 -0.00000 0.00000 -0.00000 -0.00000 3.13912 D87 -3.12667 -0.00000 0.00000 -0.00000 -0.00000 -3.12667 D88 0.00861 -0.00000 0.00000 -0.00001 -0.00001 0.00860 D89 3.14015 -0.00000 0.00000 -0.00002 -0.00002 3.14013 D90 0.00020 -0.00000 0.00000 -0.00001 -0.00001 0.00019 D91 0.00486 -0.00000 0.00000 -0.00001 -0.00001 0.00485 D92 -3.13509 -0.00000 0.00000 0.00000 0.00000 -3.13509 D93 3.14156 0.00000 0.00000 0.00002 0.00002 3.14158 D94 0.00229 0.00000 0.00000 0.00002 0.00002 0.00231 D95 -0.00167 0.00000 0.00000 0.00001 0.00001 -0.00167 D96 -3.14095 0.00000 0.00000 0.00001 0.00001 -3.14094 D97 -0.00086 -0.00000 0.00000 -0.00001 -0.00001 -0.00087 D98 -3.13512 -0.00000 0.00000 -0.00001 -0.00001 -3.13514 D99 3.13841 -0.00000 0.00000 -0.00001 -0.00001 3.13840 D100 0.00415 -0.00000 0.00000 -0.00001 -0.00001 0.00413 D101 -3.13330 0.00000 0.00000 0.00002 0.00002 -3.13328 D102 0.01104 0.00000 0.00000 0.00004 0.00004 0.01108 D103 -0.00065 0.00000 0.00000 0.00001 0.00001 -0.00064 D104 -3.13949 0.00000 0.00000 0.00003 0.00003 -3.13946 D105 -0.00628 -0.00000 0.00000 -0.00002 -0.00002 -0.00630 D106 3.13472 0.00000 0.00000 -0.00001 -0.00001 3.13470 D107 -3.13866 -0.00000 0.00000 -0.00001 -0.00001 -3.13867 D108 0.00234 -0.00000 0.00000 -0.00000 -0.00000 0.00233 D109 3.14055 -0.00000 0.00000 -0.00001 -0.00001 3.14054 D110 -0.00123 -0.00000 0.00000 -0.00001 -0.00001 -0.00124 D111 -0.00380 -0.00000 0.00000 -0.00003 -0.00003 -0.00383 D112 3.13760 -0.00000 0.00000 -0.00003 -0.00003 3.13757 D113 -3.14031 -0.00000 0.00000 0.00000 0.00000 -3.14031 D114 0.00122 -0.00000 0.00000 -0.00000 -0.00000 0.00122 D115 0.00146 0.00000 0.00000 0.00001 0.00001 0.00147 D116 -3.14019 0.00000 0.00000 0.00000 0.00000 -3.14019 D117 0.00018 0.00000 0.00000 0.00000 0.00000 0.00019 D118 -3.14091 0.00000 0.00000 -0.00001 -0.00001 -3.14092 D119 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14134 D120 0.00074 0.00000 0.00000 -0.00000 -0.00000 0.00074 D121 3.13887 0.00000 0.00000 0.00001 0.00001 3.13888 D122 -0.00214 -0.00000 0.00000 -0.00000 -0.00000 -0.00214 D123 -0.00321 0.00000 0.00000 0.00001 0.00001 -0.00319 D124 3.13897 0.00000 0.00000 0.00001 0.00001 3.13898 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001152 0.001800 YES RMS Displacement 0.000196 0.001200 YES Predicted change in Energy=-6.523803D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,16) 1.7488 -DE/DX = 0.0 ! ! R2 R(1,17) 1.7242 -DE/DX = 0.0 ! ! R3 R(2,31) 1.3672 -DE/DX = 0.0 ! ! R4 R(3,28) 1.362 -DE/DX = 0.0 ! ! R5 R(4,13) 1.4179 -DE/DX = 0.0 ! ! R6 R(4,34) 0.9764 -DE/DX = 0.0 ! ! R7 R(5,6) 1.3606 -DE/DX = 0.0 ! ! R8 R(5,11) 1.3484 -DE/DX = 0.0 ! ! R9 R(5,12) 1.4569 -DE/DX = 0.0 ! ! R10 R(6,10) 1.3217 -DE/DX = 0.0 ! ! R11 R(7,10) 1.3619 -DE/DX = 0.0 ! ! R12 R(7,11) 1.3246 -DE/DX = 0.0 ! ! R13 R(8,16) 1.3032 -DE/DX = 0.0 ! ! R14 R(8,18) 1.3846 -DE/DX = 0.0 ! ! R15 R(9,19) 1.1569 -DE/DX = 0.0 ! ! R16 R(10,32) 1.0796 -DE/DX = 0.0 ! ! R17 R(11,33) 1.0786 -DE/DX = 0.0 ! ! R18 R(12,13) 1.5621 -DE/DX = 0.0 ! ! R19 R(12,44) 1.089 -DE/DX = 0.0 ! ! R20 R(12,45) 1.0884 -DE/DX = 0.0 ! ! R21 R(13,14) 1.5753 -DE/DX = 0.0 ! ! R22 R(13,26) 1.5329 -DE/DX = 0.0 ! ! R23 R(14,15) 1.5424 -DE/DX = 0.0 ! ! R24 R(14,16) 1.5108 -DE/DX = 0.0 ! ! R25 R(14,35) 1.0907 -DE/DX = 0.0 ! ! R26 R(15,46) 1.091 -DE/DX = 0.0 ! ! R27 R(15,47) 1.0917 -DE/DX = 0.0 ! ! R28 R(15,48) 1.091 -DE/DX = 0.0 ! ! R29 R(17,18) 1.3712 -DE/DX = 0.0 ! ! R30 R(17,36) 1.078 -DE/DX = 0.0 ! ! R31 R(18,20) 1.4733 -DE/DX = 0.0 ! ! R32 R(19,23) 1.4282 -DE/DX = 0.0 ! ! R33 R(20,21) 1.4053 -DE/DX = 0.0 ! ! R34 R(20,25) 1.4043 -DE/DX = 0.0 ! ! R35 R(21,22) 1.3856 -DE/DX = 0.0 ! ! R36 R(21,37) 1.0826 -DE/DX = 0.0 ! ! R37 R(22,23) 1.4042 -DE/DX = 0.0 ! ! R38 R(22,38) 1.0826 -DE/DX = 0.0 ! ! R39 R(23,24) 1.4026 -DE/DX = 0.0 ! ! R40 R(24,25) 1.3873 -DE/DX = 0.0 ! ! R41 R(24,39) 1.0828 -DE/DX = 0.0 ! ! R42 R(25,40) 1.0815 -DE/DX = 0.0 ! ! R43 R(26,27) 1.3988 -DE/DX = 0.0 ! ! R44 R(26,31) 1.3962 -DE/DX = 0.0 ! ! R45 R(27,28) 1.3841 -DE/DX = 0.0 ! ! R46 R(27,41) 1.0802 -DE/DX = 0.0 ! ! R47 R(28,29) 1.384 -DE/DX = 0.0 ! ! R48 R(29,30) 1.3923 -DE/DX = 0.0 ! ! R49 R(29,42) 1.0821 -DE/DX = 0.0 ! ! R50 R(30,31) 1.3845 -DE/DX = 0.0 ! ! R51 R(30,43) 1.0824 -DE/DX = 0.0 ! ! A1 A(16,1,17) 89.3624 -DE/DX = 0.0 ! ! A2 A(13,4,34) 107.2655 -DE/DX = 0.0 ! ! A3 A(6,5,11) 109.2112 -DE/DX = 0.0 ! ! A4 A(6,5,12) 121.342 -DE/DX = 0.0 ! ! A5 A(11,5,12) 129.4447 -DE/DX = 0.0 ! ! A6 A(5,6,10) 102.8782 -DE/DX = 0.0 ! ! A7 A(10,7,11) 102.75 -DE/DX = 0.0 ! ! A8 A(16,8,18) 112.6859 -DE/DX = 0.0 ! ! A9 A(6,10,7) 114.6969 -DE/DX = 0.0 ! ! A10 A(6,10,32) 121.8158 -DE/DX = 0.0 ! ! A11 A(7,10,32) 123.486 -DE/DX = 0.0 ! ! A12 A(5,11,7) 110.4632 -DE/DX = 0.0 ! ! A13 A(5,11,33) 123.2199 -DE/DX = 0.0 ! ! A14 A(7,11,33) 126.3135 -DE/DX = 0.0 ! ! A15 A(5,12,13) 113.884 -DE/DX = 0.0 ! ! A16 A(5,12,44) 108.2956 -DE/DX = 0.0 ! ! A17 A(5,12,45) 106.3505 -DE/DX = 0.0 ! ! A18 A(13,12,44) 110.4838 -DE/DX = 0.0 ! ! A19 A(13,12,45) 109.3103 -DE/DX = 0.0 ! ! A20 A(44,12,45) 108.306 -DE/DX = 0.0 ! ! A21 A(4,13,12) 109.6507 -DE/DX = 0.0 ! ! A22 A(4,13,14) 110.2458 -DE/DX = 0.0 ! ! A23 A(4,13,26) 107.0003 -DE/DX = 0.0 ! ! A24 A(12,13,14) 108.8487 -DE/DX = 0.0 ! ! A25 A(12,13,26) 110.3135 -DE/DX = 0.0 ! ! A26 A(14,13,26) 110.7685 -DE/DX = 0.0 ! ! A27 A(13,14,15) 112.3362 -DE/DX = 0.0 ! ! A28 A(13,14,16) 110.8617 -DE/DX = 0.0 ! ! A29 A(13,14,35) 107.6345 -DE/DX = 0.0 ! ! A30 A(15,14,16) 109.6163 -DE/DX = 0.0 ! ! A31 A(15,14,35) 108.4126 -DE/DX = 0.0 ! ! A32 A(16,14,35) 107.8274 -DE/DX = 0.0 ! ! A33 A(14,15,46) 110.9343 -DE/DX = 0.0 ! ! A34 A(14,15,47) 109.8765 -DE/DX = 0.0 ! ! A35 A(14,15,48) 110.7724 -DE/DX = 0.0 ! ! A36 A(46,15,47) 108.4187 -DE/DX = 0.0 ! ! A37 A(46,15,48) 108.6696 -DE/DX = 0.0 ! ! A38 A(47,15,48) 108.0881 -DE/DX = 0.0 ! ! A39 A(1,16,8) 113.436 -DE/DX = 0.0 ! ! A40 A(1,16,14) 122.4472 -DE/DX = 0.0 ! ! A41 A(8,16,14) 124.1009 -DE/DX = 0.0 ! ! A42 A(1,17,18) 110.6658 -DE/DX = 0.0 ! ! A43 A(1,17,36) 120.2764 -DE/DX = 0.0 ! ! A44 A(18,17,36) 129.0515 -DE/DX = 0.0 ! ! A45 A(8,18,17) 113.8474 -DE/DX = 0.0 ! ! A46 A(8,18,20) 119.7571 -DE/DX = 0.0 ! ! A47 A(17,18,20) 126.3904 -DE/DX = 0.0 ! ! A48 A(18,20,21) 121.2142 -DE/DX = 0.0 ! ! A49 A(18,20,25) 120.2279 -DE/DX = 0.0 ! ! A50 A(21,20,25) 118.5576 -DE/DX = 0.0 ! ! A51 A(20,21,22) 120.9852 -DE/DX = 0.0 ! ! A52 A(20,21,37) 120.3598 -DE/DX = 0.0 ! ! A53 A(22,21,37) 118.652 -DE/DX = 0.0 ! ! A54 A(21,22,23) 119.8747 -DE/DX = 0.0 ! ! A55 A(21,22,38) 120.1376 -DE/DX = 0.0 ! ! A56 A(23,22,38) 119.9867 -DE/DX = 0.0 ! ! A57 A(19,23,22) 120.0928 -DE/DX = 0.0 ! ! A58 A(19,23,24) 120.168 -DE/DX = 0.0 ! ! A59 A(22,23,24) 119.7391 -DE/DX = 0.0 ! ! A60 A(23,24,25) 119.8768 -DE/DX = 0.0 ! ! A61 A(23,24,39) 119.9762 -DE/DX = 0.0 ! ! A62 A(25,24,39) 120.1469 -DE/DX = 0.0 ! ! A63 A(20,25,24) 120.9658 -DE/DX = 0.0 ! ! A64 A(20,25,40) 119.4975 -DE/DX = 0.0 ! ! A65 A(24,25,40) 119.5354 -DE/DX = 0.0 ! ! A66 A(13,26,27) 120.3698 -DE/DX = 0.0 ! ! A67 A(13,26,31) 123.1338 -DE/DX = 0.0 ! ! A68 A(27,26,31) 116.4942 -DE/DX = 0.0 ! ! A69 A(26,27,28) 119.9063 -DE/DX = 0.0 ! ! A70 A(26,27,41) 119.8028 -DE/DX = 0.0 ! ! A71 A(28,27,41) 120.2907 -DE/DX = 0.0 ! ! A72 A(3,28,27) 118.2608 -DE/DX = 0.0 ! ! A73 A(3,28,29) 118.6787 -DE/DX = 0.0 ! ! A74 A(27,28,29) 123.0605 -DE/DX = 0.0 ! ! A75 A(28,29,30) 117.7321 -DE/DX = 0.0 ! ! A76 A(28,29,42) 120.8024 -DE/DX = 0.0 ! ! A77 A(30,29,42) 121.4654 -DE/DX = 0.0 ! ! A78 A(29,30,31) 119.2178 -DE/DX = 0.0 ! ! A79 A(29,30,43) 121.2754 -DE/DX = 0.0 ! ! A80 A(31,30,43) 119.5067 -DE/DX = 0.0 ! ! A81 A(2,31,26) 119.2999 -DE/DX = 0.0 ! ! A82 A(2,31,30) 117.1112 -DE/DX = 0.0 ! ! A83 A(26,31,30) 123.5888 -DE/DX = 0.0 ! ! A84 L(9,19,23,38,-1) 179.9928 -DE/DX = 0.0 ! ! A85 L(9,19,23,38,-2) 180.019 -DE/DX = 0.0 ! ! D1 D(17,1,16,8) -0.0579 -DE/DX = 0.0 ! ! D2 D(17,1,16,14) 178.5422 -DE/DX = 0.0 ! ! D3 D(16,1,17,18) 0.3347 -DE/DX = 0.0 ! ! D4 D(16,1,17,36) -178.8363 -DE/DX = 0.0 ! ! D5 D(34,4,13,12) 76.0239 -DE/DX = 0.0 ! ! D6 D(34,4,13,14) -43.8006 -DE/DX = 0.0 ! ! D7 D(34,4,13,26) -164.33 -DE/DX = 0.0 ! ! D8 D(11,5,6,10) -0.2388 -DE/DX = 0.0 ! ! D9 D(12,5,6,10) -179.7525 -DE/DX = 0.0 ! ! D10 D(6,5,11,7) 0.2337 -DE/DX = 0.0 ! ! D11 D(6,5,11,33) -179.1314 -DE/DX = 0.0 ! ! D12 D(12,5,11,7) 179.6959 -DE/DX = 0.0 ! ! D13 D(12,5,11,33) 0.3308 -DE/DX = 0.0 ! ! D14 D(6,5,12,13) -92.285 -DE/DX = 0.0 ! ! D15 D(6,5,12,44) 144.3823 -DE/DX = 0.0 ! ! D16 D(6,5,12,45) 28.1662 -DE/DX = 0.0 ! ! D17 D(11,5,12,13) 88.3097 -DE/DX = 0.0 ! ! D18 D(11,5,12,44) -35.023 -DE/DX = 0.0 ! ! D19 D(11,5,12,45) -151.2391 -DE/DX = 0.0 ! ! D20 D(5,6,10,7) 0.1745 -DE/DX = 0.0 ! ! D21 D(5,6,10,32) 179.7575 -DE/DX = 0.0 ! ! D22 D(11,7,10,6) -0.0406 -DE/DX = 0.0 ! ! D23 D(11,7,10,32) -179.6157 -DE/DX = 0.0 ! ! D24 D(10,7,11,5) -0.118 -DE/DX = 0.0 ! ! D25 D(10,7,11,33) 179.2228 -DE/DX = 0.0 ! ! D26 D(18,8,16,1) -0.2367 -DE/DX = 0.0 ! ! D27 D(18,8,16,14) -178.8101 -DE/DX = 0.0 ! ! D28 D(16,8,18,17) 0.5085 -DE/DX = 0.0 ! ! D29 D(16,8,18,20) 179.7399 -DE/DX = 0.0 ! ! D30 D(5,12,13,4) 55.0573 -DE/DX = 0.0 ! ! D31 D(5,12,13,14) 175.7324 -DE/DX = 0.0 ! ! D32 D(5,12,13,26) -62.5384 -DE/DX = 0.0 ! ! D33 D(44,12,13,4) 177.1918 -DE/DX = 0.0 ! ! D34 D(44,12,13,14) -62.1331 -DE/DX = 0.0 ! ! D35 D(44,12,13,26) 59.596 -DE/DX = 0.0 ! ! D36 D(45,12,13,4) -63.7188 -DE/DX = 0.0 ! ! D37 D(45,12,13,14) 56.9563 -DE/DX = 0.0 ! ! D38 D(45,12,13,26) 178.6854 -DE/DX = 0.0 ! ! D39 D(4,13,14,15) -62.6762 -DE/DX = 0.0 ! ! D40 D(4,13,14,16) 60.3482 -DE/DX = 0.0 ! ! D41 D(4,13,14,35) 178.0539 -DE/DX = 0.0 ! ! D42 D(12,13,14,15) 177.0155 -DE/DX = 0.0 ! ! D43 D(12,13,14,16) -59.9601 -DE/DX = 0.0 ! ! D44 D(12,13,14,35) 57.7456 -DE/DX = 0.0 ! ! D45 D(26,13,14,15) 55.5637 -DE/DX = 0.0 ! ! D46 D(26,13,14,16) 178.5881 -DE/DX = 0.0 ! ! D47 D(26,13,14,35) -63.7063 -DE/DX = 0.0 ! ! D48 D(4,13,26,27) -0.9397 -DE/DX = 0.0 ! ! D49 D(4,13,26,31) 179.6078 -DE/DX = 0.0 ! ! D50 D(12,13,26,27) 118.2793 -DE/DX = 0.0 ! ! D51 D(12,13,26,31) -61.1731 -DE/DX = 0.0 ! ! D52 D(14,13,26,27) -121.1354 -DE/DX = 0.0 ! ! D53 D(14,13,26,31) 59.4122 -DE/DX = 0.0 ! ! D54 D(13,14,15,46) 59.2668 -DE/DX = 0.0 ! ! D55 D(13,14,15,47) 179.136 -DE/DX = 0.0 ! ! D56 D(13,14,15,48) -61.5081 -DE/DX = 0.0 ! ! D57 D(16,14,15,46) -64.4547 -DE/DX = 0.0 ! ! D58 D(16,14,15,47) 55.4145 -DE/DX = 0.0 ! ! D59 D(16,14,15,48) 174.7703 -DE/DX = 0.0 ! ! D60 D(35,14,15,46) 178.0809 -DE/DX = 0.0 ! ! D61 D(35,14,15,47) -62.05 -DE/DX = 0.0 ! ! D62 D(35,14,15,48) 57.3059 -DE/DX = 0.0 ! ! D63 D(13,14,16,1) 133.0901 -DE/DX = 0.0 ! ! D64 D(13,14,16,8) -48.4609 -DE/DX = 0.0 ! ! D65 D(15,14,16,1) -102.3277 -DE/DX = 0.0 ! ! D66 D(15,14,16,8) 76.1212 -DE/DX = 0.0 ! ! D67 D(35,14,16,1) 15.5023 -DE/DX = 0.0 ! ! D68 D(35,14,16,8) -166.0488 -DE/DX = 0.0 ! ! D69 D(1,17,18,8) -0.541 -DE/DX = 0.0 ! ! D70 D(1,17,18,20) -179.7121 -DE/DX = 0.0 ! ! D71 D(36,17,18,8) 178.5371 -DE/DX = 0.0 ! ! D72 D(36,17,18,20) -0.6339 -DE/DX = 0.0 ! ! D73 D(8,18,20,21) 168.7176 -DE/DX = 0.0 ! ! D74 D(8,18,20,25) -11.47 -DE/DX = 0.0 ! ! D75 D(17,18,20,21) -12.1557 -DE/DX = 0.0 ! ! D76 D(17,18,20,25) 167.6567 -DE/DX = 0.0 ! ! D77 D(18,20,21,22) 179.4561 -DE/DX = 0.0 ! ! D78 D(18,20,21,37) -1.1897 -DE/DX = 0.0 ! ! D79 D(25,20,21,22) -0.3593 -DE/DX = 0.0 ! ! D80 D(25,20,21,37) 178.9948 -DE/DX = 0.0 ! ! D81 D(18,20,25,24) -179.5439 -DE/DX = 0.0 ! ! D82 D(18,20,25,40) 0.0361 -DE/DX = 0.0 ! ! D83 D(21,20,25,24) 0.2734 -DE/DX = 0.0 ! ! D84 D(21,20,25,40) 179.8534 -DE/DX = 0.0 ! ! D85 D(20,21,22,23) 0.2199 -DE/DX = 0.0 ! ! D86 D(20,21,22,38) 179.8582 -DE/DX = 0.0 ! ! D87 D(37,21,22,23) -179.1451 -DE/DX = 0.0 ! ! D88 D(37,21,22,38) 0.4932 -DE/DX = 0.0 ! ! D89 D(21,22,23,19) 179.9172 -DE/DX = 0.0 ! ! D90 D(21,22,23,24) 0.0114 -DE/DX = 0.0 ! ! D91 D(38,22,23,19) 0.2783 -DE/DX = 0.0 ! ! D92 D(38,22,23,24) -179.6275 -DE/DX = 0.0 ! ! D93 D(19,23,24,25) 179.9984 -DE/DX = 0.0 ! ! D94 D(19,23,24,39) 0.1312 -DE/DX = 0.0 ! ! D95 D(22,23,24,25) -0.0959 -DE/DX = 0.0 ! ! D96 D(22,23,24,39) -179.9631 -DE/DX = 0.0 ! ! D97 D(23,24,25,20) -0.0495 -DE/DX = 0.0 ! ! D98 D(23,24,25,40) -179.6294 -DE/DX = 0.0 ! ! D99 D(39,24,25,20) 179.8175 -DE/DX = 0.0 ! ! D100 D(39,24,25,40) 0.2376 -DE/DX = 0.0 ! ! D101 D(13,26,27,28) -179.5247 -DE/DX = 0.0 ! ! D102 D(13,26,27,41) 0.6327 -DE/DX = 0.0 ! ! D103 D(31,26,27,28) -0.037 -DE/DX = 0.0 ! ! D104 D(31,26,27,41) -179.8796 -DE/DX = 0.0 ! ! D105 D(13,26,31,2) -0.3597 -DE/DX = 0.0 ! ! D106 D(13,26,31,30) 179.6061 -DE/DX = 0.0 ! ! D107 D(27,26,31,2) -179.8319 -DE/DX = 0.0 ! ! D108 D(27,26,31,30) 0.1339 -DE/DX = 0.0 ! ! D109 D(26,27,28,3) 179.9401 -DE/DX = 0.0 ! ! D110 D(26,27,28,29) -0.0704 -DE/DX = 0.0 ! ! D111 D(41,27,28,3) -0.218 -DE/DX = 0.0 ! ! D112 D(41,27,28,29) 179.7715 -DE/DX = 0.0 ! ! D113 D(3,28,29,30) -179.9267 -DE/DX = 0.0 ! ! D114 D(3,28,29,42) 0.0697 -DE/DX = 0.0 ! ! D115 D(27,28,29,30) 0.0839 -DE/DX = 0.0 ! ! D116 D(27,28,29,42) -179.9197 -DE/DX = 0.0 ! ! D117 D(28,29,30,31) 0.0106 -DE/DX = 0.0 ! ! D118 D(28,29,30,43) -179.9611 -DE/DX = 0.0 ! ! D119 D(42,29,30,31) -179.9858 -DE/DX = 0.0 ! ! D120 D(42,29,30,43) 0.0425 -DE/DX = 0.0 ! ! D121 D(29,30,31,2) 179.8441 -DE/DX = 0.0 ! ! D122 D(29,30,31,26) -0.1223 -DE/DX = 0.0 ! ! D123 D(43,30,31,2) -0.1837 -DE/DX = 0.0 ! ! D124 D(43,30,31,26) 179.8498 -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 0.506799D+01 0.128816D+02 0.429682D+02 x -0.489910D+01 -0.124523D+02 -0.415363D+02 y 0.397943D+00 0.101147D+01 0.337390D+01 z -0.123491D+01 -0.313882D+01 -0.104700D+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 0.437036D+03 0.647621D+02 0.720575D+02 aniso 0.263790D+03 0.390896D+02 0.434931D+02 xx 0.475262D+03 0.704265D+02 0.783601D+02 yx -0.732994D+02 -0.108619D+02 -0.120854D+02 yy 0.342371D+03 0.507341D+02 0.564493D+02 zx 0.482034D+02 0.714300D+01 0.794766D+01 zy -0.932446D+02 -0.138174D+02 -0.153740D+02 zz 0.493476D+03 0.731256D+02 0.813632D+02 ---------------------------------------------------------------------- Dipole orientation: 16 -12.80936068 -15.86043011 3.44346214 9 -4.66714301 -20.48898125 3.98254317 9 2.30470267 -17.70068256 -3.04124275 8 -6.71869711 -16.68991133 -2.84732464 7 -7.40033008 -22.13158649 -2.67429685 7 -8.54870751 -22.02811158 -4.97249271 7 -5.53326343 -25.05148630 -4.95607589 7 -11.29152563 -14.78209250 -1.02801844 7 -19.62363259 -9.77238725 -11.71022722 6 -7.36363104 -23.80489114 -6.26746540 6 -5.61574196 -23.95011993 -2.70982664 6 -8.15213990 -20.45855542 -0.62115898 6 -6.59434320 -17.95454868 -0.48844258 6 -7.72111980 -16.23380779 1.66358809 6 -6.20409648 -13.77067871 2.02070610 6 -10.45624941 -15.60712370 1.13682409 6 -14.99293396 -14.77318607 1.28334485 6 -13.86390244 -14.30449898 -1.00145004 6 -18.65572168 -10.54014440 -9.90652012 6 -15.11568612 -13.34876104 -3.29730580 6 -17.76309658 -13.26243674 -3.48682544 6 -18.93098598 -12.34215049 -5.64215640 6 -17.46113139 -11.48734094 -7.67941351 6 -14.81674188 -11.57117670 -7.51928929 6 -13.66831894 -12.49341121 -5.35049535 6 -3.80122457 -18.53340433 0.01598605 6 -1.95470314 -17.84720403 -1.74660672 6 0.56008875 -18.39534441 -1.28118365 6 1.37790149 -19.61258484 0.88434608 6 -0.43727148 -20.30862005 2.65725854 6 -2.95327652 -19.76373531 2.19046870 1 -7.84056198 -24.22142334 -8.20685158 1 -4.46085593 -24.41302380 -1.09537284 1 -8.38392999 -15.90332473 -2.95986578 1 -7.64672647 -17.30504475 3.42278531 1 -16.94031692 -14.52517716 1.82750880 1 -18.93229671 -13.93629221 -1.94932944 1 -20.97271655 -12.29149618 -5.76210447 1 -13.67629206 -10.91285504 -9.08545755 1 -11.62855244 -12.54274079 -5.23374276 1 -2.49843926 -16.88679669 -3.46390091 1 3.36314000 -20.00487545 1.17879573 1 0.08194634 -21.26463494 4.38948508 1 -7.99742719 -21.49761950 1.14847940 1 -10.13464084 -20.01034331 -0.93592878 1 -6.17401529 -12.66526291 0.28075974 1 -7.06475622 -12.62587146 3.50545197 1 -4.26128908 -14.18227363 2.57481556 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.506799D+01 0.128816D+02 0.429682D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.506799D+01 0.128816D+02 0.429682D+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 0.437036D+03 0.647621D+02 0.720575D+02 aniso 0.263790D+03 0.390896D+02 0.434931D+02 xx 0.477395D+03 0.707426D+02 0.787118D+02 yx -0.594808D+02 -0.881415D+01 -0.980706D+01 yy 0.320786D+03 0.475355D+02 0.528904D+02 zx 0.571353D+02 0.846657D+01 0.942033D+01 zy -0.770801D+02 -0.114221D+02 -0.127088D+02 zz 0.512928D+03 0.760080D+02 0.845704D+02 ---------------------------------------------------------------------- 1\1\GINC-JACOL-X399-AORUS-GAMING-7\Freq\RB3LYP\6-311++G(d,p)\C22H17F2N 5O1S1\JACOL\17-Feb-2024\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check Ge nChk RB3LYP/6-311++G(d,p) Freq\\gaussian input\\0,1\S,-2.9345192419,8. 0807464707,6.7675428601\F,-1.9895478981,10.8032965467,2.7252656454\F,2 .4306260879,9.268428544,-0.0513157278\O,1.1116037744,8.4528318496,4.49 75320738\N,1.1091622873,11.3033414119,5.0500149408\N,2.130356528,11.11 62737648,5.9294963376\N,2.6163370139,12.8063151733,4.5104777143\N,-0.4 822978207,7.3761687264,6.5228674001\N,3.7240771455,4.0253259398,11.954 3330451\C,3.0060913448,12.0363102151,5.5640854929\C,1.4208630755,12.31 70576463,4.2172665528\C,-0.0940518571,10.483430205,5.1003420361\C,-0.0 378594824,9.220762687,4.1823049967\C,-1.3425355583,8.3677285262,4.4097 094985\C,-1.4051783106,7.1345926542,3.4852931873\C,-1.4531658086,7.927 5213187,5.8507272876\C,-2.1519282781,7.3479750878,8.1178894287\C,-0.84 97529841,7.042713914,7.8154765956\C,2.953545777,4.5357986629,11.258530 8807\C,0.1291138165,6.4036414595,8.7121401596\C,-0.1250382743,6.264808 807,10.0872531851\C,0.7941268257,5.6529521139,10.9243545914\C,2.002046 4614,5.1656698147,10.3996340007\C,2.2707577242,5.3018731272,9.02975326 88\C,1.3422075216,5.9146863794,8.2009547671\C,0.0902809689,9.636730454 2,2.7125160249\C,1.2127005969,9.261807911,1.9667041946\C,1.3231834693, 9.6509925766,0.6430443854\C,0.3623335237,10.4083289665,-0.0039541636\C ,-0.7609230083,10.7898713787,0.7248996059\C,-0.870761181,10.4023050059 ,2.0494915015\H,3.9488739973,12.1596490665,6.0754344685\H,0.7618966597 ,12.6651837061,3.437554566\H,0.9246795278,7.9801933941,5.3311968641\H, -2.1980540195,9.0072923028,4.1893287141\H,-2.6945121384,7.1771012077,9 .0335868295\H,-1.0435970539,6.645753488,10.5150982775\H,0.585225346,5. 5553540842,11.9821480341\H,3.2007026873,4.9269879065,8.6209577239\H,1. 5524424372,6.0113906565,7.1445230256\H,1.9886134079,8.6671846581,2.426 3757092\H,0.4855714018,10.6912431576,-1.0411548683\H,-1.5478420087,11. 3820103626,0.2756622966\H,-0.9453831372,11.109081148,4.8361913384\H,-0 .2083410422,10.1703144143,6.1364388869\H,-0.5468659717,6.4812059954,3. 6483283738\H,-2.3148968537,6.5656866642,3.6865405006\H,-1.4197264788,7 .4370904479,2.4371184918\\Version=ES64L-G16RevA.03\HF=-1795.8274907\RM SD=4.589e-09\RMSF=6.380e-06\ZeroPoint=0.3556673\Thermal=0.3823288\Dipo le=-4.8991031,0.3979433,-1.2349067\DipoleDeriv=-0.3026329,0.0542954,0. 2602988,0.278563,0.0605548,0.1222096,-0.2289571,0.2475424,-0.228707,-1 .1550883,0.3503842,0.52596,0.3682745,-0.3585375,-0.1172348,0.4988089,- 0.1249958,-0.6558154,-1.2103441,0.3446132,0.7270738,0.3688764,-0.31237 72,-0.2174668,0.6163311,-0.1654029,-0.733029,-0.9006618,0.1442582,-0.0 283848,0.0552778,-1.0213853,0.2722736,-0.0875563,0.2274471,-0.9788092, -0.5654424,-0.4558724,0.1276524,-0.3427111,-0.4387321,-0.0428679,0.009 0122,-0.0861959,-0.0681542,-0.0881896,0.1491576,0.0246843,-0.0895558,- 0.4879767,0.1795844,0.2030806,0.3650555,-0.4381838,-0.8201862,-0.29593 69,-0.1269441,-0.1477178,-0.6265996,0.1089901,-0.12881,0.0315637,-0.56 81463,-1.1353914,0.1686836,0.0875963,0.275037,-0.5040239,0.2683341,-0. 0694363,0.2231506,-0.6859942,-0.8073124,0.2569753,-0.3552353,0.2565274 ,-0.5936401,0.233538,-0.3548043,0.2339031,-0.7334911,0.2755172,-0.0367 351,0.1560542,-0.0038156,0.2331425,-0.3122365,0.1873633,-0.2507228,0.4 258176,0.5456965,0.43228,-0.0268388,0.4274491,0.5546259,-0.0642462,-0. 0982915,-0.1617836,0.1339662,0.5265687,0.3184067,0.0015412,0.2758015,0 .3512527,0.163692,-0.0034415,-0.0029833,0.0802947,0.5952296,-0.1589685 ,0.0681336,-0.1025786,0.8316433,-0.2398385,0.1870482,-0.1128689,0.6300 911,0.0054637,0.0751388,0.0289801,-0.0442089,0.0940289,-0.1684446,-0.0 149428,-0.0163723,-0.0393809,0.0429057,-0.1153296,0.0459789,-0.0277734 ,-0.0079044,0.1797358,0.0435185,0.040673,-0.0368826,0.8677392,-0.06709 25,-0.5784965,-0.2106862,-0.0451429,0.0474013,-0.3904097,-0.1488644,0. 6302009,0.1532032,-0.2051696,0.1541959,-0.3043237,-0.1323825,-0.140857 3,0.3833228,-0.1531072,-0.1570756,-0.0857372,0.0580728,-0.0504178,-0.0 353091,0.1213722,-0.0864921,0.1288486,-0.1485902,0.2791282,0.7788323,- 0.4094651,0.6207029,-0.4111423,0.4645753,-0.3899848,0.6206564,-0.39131 69,0.6398973,0.5814244,-0.3399069,0.3845483,-0.2816045,0.2203693,-0.21 24738,0.3510755,-0.23331,0.46992,-0.0701567,-0.0056706,-0.2129724,0.01 30996,-0.1935919,0.1623651,-0.2919642,0.2072429,-0.4719884,0.1645788,- 0.1864508,0.2682279,-0.1163763,-0.01577,-0.1628752,-0.0369875,-0.02298 26,0.1187777,-0.2764802,0.225512,-0.3974044,0.2221928,-0.1335457,0.235 647,-0.4216164,0.2440468,-0.1882892,0.1481805,-0.1160498,-0.0356362,-0 .1908082,-0.0066022,-0.050075,0.2829097,-0.192359,0.1796253,-0.5323377 ,0.2229899,-0.2260665,0.1999296,-0.265192,0.0620421,-0.1302316,0.03067 41,0.0124468,-0.0944958,-0.0767745,0.1472805,-0.003111,-0.1382036,-0.1 171414,-0.133752,-0.0157493,0.1098498,-0.1467906,0.0204883,-0.0992494, -0.0833906,-0.1221997,0.0915533,0.2122544,-0.0987509,-0.2079486,1.2887 113,-0.3996682,-0.7855642,-0.4059936,0.2722102,0.2174074,-0.7149383,0. 2048105,0.7200995,-0.1345086,-0.072866,0.1767945,0.0191661,-0.1293245, -0.1268042,-0.1041232,0.0229562,-0.0693586,-0.0703754,-0.0054707,-0.14 37146,-0.1047928,-0.1162284,0.0255316,0.1558574,-0.131811,-0.021418,1. 1300357,-0.3878279,-0.5274128,-0.3787996,0.2394271,0.1419396,-0.547270 3,0.1676513,0.5007844,0.0260912,-0.0305362,-0.0795594,-0.0295175,0.134 2851,0.0258464,-0.0727441,0.0337515,0.0962712,0.0684419,-0.002467,-0.0 535594,-0.0144016,0.1747597,0.058903,-0.0671552,0.0367578,0.1189009,0. 5061415,0.1385346,-0.2054561,0.1634348,0.5193597,-0.2441369,-0.1721472 ,-0.1815974,0.6660156,-0.0256865,0.0606174,-0.0089752,0.0703805,0.0161 228,-0.017865,0.0216645,-0.0310883,0.0691544,0.1650239,0.0224217,-0.01 05989,0.0021936,0.2072845,0.0644774,0.0265986,0.0678239,0.0294724,-0.0 22646,0.0828124,0.0632294,0.090964,0.1260785,-0.0171452,0.0487771,-0.0 157676,0.107209,0.1178538,0.0256504,0.0217278,0.0270705,0.1576787,0.03 04371,0.0199301,0.0351463,-0.054489,-0.0100209,0.0829875,0.0423075,0.0 854689,0.1349948,-0.0018551,0.0479068,-0.0070469,0.0927952,0.1421025,0 .0028881,0.0526627,0.000541,0.1754984,0.0092322,0.0344569,0.0160841,-0 .0206838,0.0931399,0.0574267,-0.0063195,0.0621046,0.1559203,0.0026623, -0.0167738,0.0029259,0.2032796,0.1337427,0.0262636,0.031727,0.0228223, 0.1690949,0.051797,0.039899,0.0458707,-0.0037425,0.0561154,0.0844889,- 0.0203408,0.0864442,0.1328104,0.0447661,-0.0255494,0.0474464,0.0944352 ,-0.0324808,-0.0256998,-0.0049087,0.0244644,-0.0329706,0.0282912,-0.05 87579,0.0365033,0.147267,0.0634705,-0.0329613,-0.0524599,-0.0428616,0. 0909265,-0.0647099,0.0517126,0.0541,-0.1108954,-0.0255434,0.1302099,-0 .0167424,0.0660704,0.0028576,-0.0254441,-0.0557359,0.0150527,0.0609238 ,-0.0800383,-0.129454,0.0364455,-0.1167166,-0.0312327,0.0133577,0.0591 087,0.0025364,0.0881769,0.116337,0.0208163,-0.0005456,0.0260425,0.0726 893,-0.0218202,-0.0037453,0.0529511,-0.2323177\Polar=475.2616941,-73.2 994097,342.3706105,48.2033523,-93.2445669,493.475836\Quadrupole=5.9701 962,11.4643384,-17.4345347,-74.5655928,-68.3321097,-1.3353955\PG=C01 [ X(C22H17F2N5O1S1)]\NImag=0\\0.27448985,-0.08010147,0.09132763,0.012028 30,-0.07024786,0.22936471,0.00010215,0.00006939,-0.00016550,0.24605571 ,-0.00003098,0.00000892,0.00005002,-0.08363247,0.06252873,-0.00005521, -0.00008692,0.00013667,-0.12019730,0.02744598,0.14129442,-0.00009699,- 0.00001857,0.00010330,-0.00654964,0.00181123,0.00390864,0.25021677,0.0 0003451,0.00000333,-0.00003438,0.00179199,-0.00138540,-0.00167040,-0.0 8412388,0.05856386,0.00008226,0.00001593,-0.00009026,0.00394696,-0.001 69632,-0.00245309,-0.12711293,0.03130526,0.13889072,-0.00018624,0.0002 0977,0.00005735,0.00021128,0.00017402,-0.00039394,0.00034402,-0.000069 49,-0.00029318,0.28611692,-0.00069136,-0.00008064,0.00011264,0.0006146 7,-0.00000018,-0.00016849,-0.00092072,0.00031975,0.00066854,-0.0631036 5,0.25373664,0.00128895,-0.00046358,-0.00068644,-0.00108823,0.00037877 ,0.00106585,0.00156604,-0.00053180,-0.00095305,-0.06604291,-0.22858321 ,0.45225757,-0.00002458,-0.00000681,-0.00000705,0.00012065,-0.00005061 ,-0.00050650,0.00002378,0.00000355,-0.00003409,-0.00005796,0.00132280, -0.00042767,0.62588229,-0.00007915,-0.00001088,0.00001521,-0.00009059, 0.00022205,0.00056355,0.00029026,-0.00004084,-0.00023160,-0.00094875,0 .00349922,0.00143064,0.23363128,0.50312378,-0.00010800,-0.00001656,0.0 0020390,-0.00003493,-0.00000096,-0.00044640,-0.00002896,0.00001726,0.0 0000077,-0.00082130,0.00005825,-0.00015607,0.08388880,-0.20903329,0.41 703774,0.00005533,0.00002013,-0.00000140,0.00014437,-0.00008722,-0.000 20565,-0.00009304,0.00002046,0.00008728,0.00024672,0.00020446,-0.00056 717,-0.15849358,0.02387752,-0.08694105,0.42274319,-0.00005466,0.000022 22,0.00002300,-0.00010938,0.00001632,-0.00018628,0.00012862,-0.0000389 9,-0.00010032,-0.00203920,-0.00160898,-0.00165225,-0.01155122,-0.09641 166,0.02224559,0.15781196,0.38815186,0.00002810,-0.00000963,-0.0000082 4,0.00009909,0.00003141,0.00031901,-0.00012276,0.00002423,0.00010337,- 0.00071195,0.00071057,-0.00036351,-0.04965700,0.04614657,-0.14919899,0 .05243724,-0.18886421,0.33282443,-0.00009275,0.00000228,0.00001304,-0. 00020289,0.00002693,-0.00031939,0.00035759,-0.00010744,-0.00027410,0.0 0081624,-0.00109747,0.00024607,-0.05609993,-0.08688910,0.03828266,0.01 784498,0.00944160,-0.01990848,0.48242801,-0.00003004,0.00000300,-0.000 01838,-0.00017197,0.00002545,-0.00007071,0.00014265,-0.00003784,-0.000 11996,-0.00010195,-0.00068404,-0.00016120,-0.03277156,-0.03504097,0.03 601576,-0.04815665,-0.03900415,0.04247054,0.14455773,0.34474825,-0.000 02235,-0.00002085,-0.00000596,0.00001587,0.00005269,-0.00002736,0.0001 4960,-0.00005225,-0.00010996,0.00118648,0.00032881,0.00088163,-0.01901 224,0.00015310,0.00900758,0.03988036,0.08024422,-0.02416676,0.10525791 ,-0.15292399,0.32986245,-0.07792207,0.02167160,0.02840144,0.00011570,- 0.00002165,0.00001188,-0.00013583,0.00003606,0.00010416,-0.00148677,-0 .00592573,0.00996991,0.00005854,-0.00003634,0.00035578,0.00012287,-0.0 0012477,0.00010983,-0.00020942,-0.00015398,-0.00001240,0.48164768,0.04 288877,0.00789686,0.00000033,0.00002368,-0.00018945,0.00014350,-0.0001 8222,0.00006398,0.00014051,-0.00482225,-0.00113019,0.00715768,-0.00008 362,-0.00010102,0.00003468,0.00010935,-0.00018373,0.00009281,-0.000202 29,-0.00012991,-0.00002705,-0.14105989,0.19912351,-0.03379407,0.018865 15,-0.00303367,0.00013700,0.00043196,-0.00041239,0.00024183,-0.0000853 7,-0.00018255,0.00725476,0.00898731,-0.01004040,0.00012691,0.00004707, 0.00064021,-0.00008613,0.00013682,-0.00006410,0.00011759,-0.00002446,- 0.00000533,0.05485242,-0.16130507,0.49699835,-0.00001934,0.00040544,-0 .00080443,-0.00000600,0.00001838,-0.00001198,0.00002332,-0.00000683,-0 .00001844,0.00008858,0.00007573,-0.00010322,0.00001582,0.00002975,-0.0 0000681,-0.00001235,0.00001159,-0.00001392,0.00002859,0.00001370,0.000 00556,-0.00011404,0.00015383,0.00016567,0.54732373,-0.00000594,-0.0002 3504,0.00053977,0.00000428,-0.00001239,0.00000773,-0.00001560,0.000004 76,0.00001246,-0.00005836,-0.00004869,0.00006944,-0.00001032,-0.000019 68,0.00000460,0.00000821,-0.00000859,0.00000946,-0.00001844,-0.0000094 6,-0.00000320,0.00005701,-0.00010664,-0.00013287,-0.34881411,0.2524024 9,0.00002287,0.00035293,-0.00072270,-0.00000604,0.00001721,-0.00001046 ,0.00002069,-0.00000587,-0.00001653,0.00007951,0.00006576,-0.00008974, 0.00001398,0.00002693,-0.00000659,-0.00001139,0.00001186,-0.00001226,0 .00002538,0.00001246,0.00000484,-0.00007091,0.00010717,0.00018290,0.47 676840,-0.31544855,0.44948130,-0.00002783,-0.00001010,-0.00000018,-0.0 0004740,0.00003929,-0.00012758,0.00015728,-0.00004143,-0.00011323,0.00 143442,-0.00009662,0.00070622,-0.10344835,-0.03271773,-0.04370424,-0.2 1892343,-0.12481029,0.03391282,-0.11558740,0.01763893,-0.04293767,-0.0 0003137,-0.00004302,0.00004297,0.00000768,-0.00000550,0.00000726,0.775 85395,-0.00004182,-0.00001176,0.00000570,-0.00006033,-0.00002868,-0.00 016535,0.00007730,-0.00002637,-0.00007686,0.00107709,-0.00028580,0.000 41818,-0.06081574,-0.01686146,-0.00845963,-0.14319886,-0.22633736,0.05 639317,0.02062920,-0.14974188,0.08567407,-0.00006930,-0.00006980,0.000 04764,0.00001082,-0.00000651,0.00000946,0.18088366,0.41595601,0.000028 77,0.00001256,-0.00000160,0.00008180,-0.00001841,-0.00005408,-0.000051 29,0.00001165,0.00004281,-0.00068651,-0.00026476,-0.00040803,-0.016580 03,0.00795504,-0.00664746,0.05411471,0.06947862,-0.11488907,-0.0462138 0,0.08393074,-0.19673346,0.00002514,0.00003273,-0.00000561,-0.00000699 ,0.00000428,-0.00000600,0.23030345,-0.14818930,0.46435275,0.00005827,0 .00000850,-0.00005103,0.00017124,0.00002383,0.00024871,-0.00038296,0.0 0010783,0.00025375,-0.00022627,0.00033195,-0.00040218,-0.10877049,-0.0 3496825,0.00730820,-0.02376937,-0.01261918,-0.01473374,-0.31768414,-0. 09328048,-0.06407267,0.00001320,0.00006604,-0.00020086,-0.00001088,0.0 0000735,-0.00001014,-0.05379874,0.04347383,-0.08831159,0.67077755,0.00 011427,0.00001747,-0.00001199,0.00065817,-0.00000137,0.00018167,-0.000 43860,0.00010314,0.00035132,-0.00057550,0.00140222,-0.00059783,-0.0397 5916,-0.20657858,0.11487966,0.02307447,-0.02597420,0.06190070,-0.09683 571,-0.13019188,-0.01097394,0.00025865,0.00030995,-0.00013106,-0.00003 017,0.00001974,-0.00002679,-0.00086562,0.02437209,-0.01301981,0.066141 00,0.42634087,-0.00003146,0.00001111,0.00000046,-0.00027049,0.00005351 ,-0.00015669,0.00012128,-0.00000290,-0.00011156,0.00017690,-0.00042966 ,0.00013317,0.01242832,0.11848611,-0.17657191,-0.05218122,0.03670017,- 0.05523842,-0.05941239,-0.00859800,-0.10823452,-0.00016280,-0.00013559 ,0.00005840,0.00001851,-0.00001251,0.00001683,-0.04232015,0.01664905,- 0.03406624,0.27735534,-0.24251134,0.57492978,-0.00012210,-0.00017348,- 0.00025977,-0.00007591,0.00049543,0.00110033,-0.00033638,0.00009547,0. 00028910,-0.01710668,0.03758397,0.01292750,-0.16537186,-0.05767875,-0. 01179356,-0.03051335,-0.01132097,0.00067804,0.00935707,0.00263129,0.00 045956,0.00047920,0.00074286,-0.00055791,-0.00002012,0.00001282,-0.000 01674,-0.00100816,0.00314837,-0.00552935,-0.00739539,-0.00980233,0.010 35484,0.54185366,0.00019187,0.00014467,-0.00019937,0.00082039,-0.00026 000,-0.00223339,-0.00082573,0.00018841,0.00075005,0.01884179,-0.028635 37,-0.00798256,-0.05831016,-0.11663492,0.02351674,0.00470871,0.0043112 3,-0.01119883,-0.00049703,0.00098385,0.00433236,-0.00074398,-0.0003838 4,-0.00003319,-0.00003137,0.00002095,-0.00002833,0.00237309,0.00237362 ,0.00476815,-0.01781391,-0.01199918,-0.00278678,-0.05788178,0.47247499 ,0.00015040,0.00013714,-0.00015763,-0.00196371,-0.00064403,-0.00162680 ,0.00038684,-0.00001525,-0.00040306,-0.00201798,0.00691554,0.00742570, 0.00063458,0.03079179,-0.08915505,-0.01411751,-0.01829730,0.00338809,- 0.00060013,0.00804022,-0.00033883,-0.00036597,-0.00081850,-0.00054725, 0.00000347,-0.00000212,0.00000339,-0.00691601,0.00066463,-0.00253109,0 .02111874,0.00186236,0.00401564,0.02896273,-0.09344895,0.57287066,0.00 130508,-0.00088234,-0.00118162,0.00010085,-0.00276186,0.00076703,-0.00 095838,-0.00009857,0.00186102,-0.15949164,0.06338351,-0.01842239,-0.00 494279,-0.02829341,-0.01704670,0.00210695,-0.00117729,0.00015500,-0.00 374579,0.00009287,-0.00161062,-0.00492694,0.00045394,0.00176830,-0.000 07407,0.00005024,-0.00006993,-0.00277084,-0.00224354,0.00194240,0.0018 9624,0.00166822,-0.00255748,-0.06853302,0.00390080,0.00559156,0.435946 99,0.00018655,-0.00042623,-0.00061708,-0.00371084,-0.00174776,-0.00125 736,0.00138637,-0.00017146,-0.00160821,0.04423777,-0.10302786,0.027600 46,-0.01428590,-0.02283869,-0.00698442,0.00169377,-0.00059678,-0.00079 518,0.00095693,0.00121604,0.00093506,0.00115123,0.00252911,-0.00431604 ,-0.00006193,0.00004064,-0.00005344,0.00097910,0.00042101,-0.00017846, 0.00001118,-0.00137747,-0.00162303,-0.00147454,-0.09782262,-0.03193190 ,-0.02505428,0.42589433,-0.00012967,0.00173218,-0.00257988,0.00404194, -0.00290552,-0.00191478,-0.00228132,0.00071833,0.00165474,0.00731949,0 .01538215,-0.09086490,-0.00742909,-0.00040039,0.00393366,-0.00044591,0 .00009375,-0.00067900,0.00221993,0.00017932,-0.00021426,-0.00046186,-0 .00174938,0.00326143,-0.00002198,0.00001576,-0.00002175,0.00057496,0.0 0106540,-0.00020693,0.00031316,-0.00017508,0.00053760,0.00068198,-0.02 302795,-0.10612717,-0.00457999,-0.02645381,0.47968700,-0.00137975,-0.0 0594746,0.01902000,-0.00121739,-0.00154423,0.00245482,0.00036925,-0.00 006690,-0.00032504,-0.04531048,-0.00282617,-0.00277849,0.00126806,0.00 254254,0.00104062,-0.00053705,0.00003370,-0.00035665,0.00077845,0.0002 0211,0.00027082,0.00446901,0.00602240,-0.02936269,-0.00000265,-0.00000 341,-0.00000074,0.00038605,0.00041929,-0.00032342,-0.00042408,-0.00066 658,0.00043640,-0.00132744,-0.00920455,-0.00295346,-0.09176793,-0.0152 4199,0.00132068,0.51022992,0.00093158,0.00011129,-0.00206657,0.0002461 5,-0.00075239,0.00060463,0.00017653,0.00000886,-0.00011542,0.02359076, 0.00786593,-0.00100532,-0.00027012,-0.00413479,-0.00259824,0.00057808, -0.00041220,0.00023264,-0.00104484,-0.00009275,-0.00025629,-0.00156936 ,-0.01057331,0.01648991,-0.00008861,0.00005222,-0.00008092,-0.00049555 ,-0.00049232,0.00035777,0.00050885,0.00067584,-0.00083697,-0.02220261, -0.01686880,0.00162816,-0.02325032,-0.09066236,0.00484440,-0.10047701, 0.47757676,0.00332755,0.00112793,-0.00945031,-0.00029007,0.00274020,-0 .00046623,0.00053848,-0.00014875,-0.00062139,-0.00948671,-0.00241720,0 .00263476,-0.00064817,-0.00416241,-0.00237628,0.00065225,-0.00025024,0 .00035876,-0.00118378,-0.00013732,-0.00026448,-0.00844012,0.00883131,- 0.01881120,0.00006202,-0.00004312,0.00005609,-0.00055819,-0.00065719,0 .00040684,0.00048879,0.00073714,-0.00084511,-0.01323526,-0.00951050,0. 00400398,0.00433581,0.00560714,-0.07510039,0.03198582,-0.03173480,0.45 804862,-0.00029862,0.00013470,0.00088401,0.00048144,0.00003501,-0.0005 3119,-0.00016966,0.00003986,0.00014733,0.00182480,-0.00003928,-0.00031 718,-0.00041431,-0.00224644,-0.00088266,0.00049759,-0.00016548,0.00023 991,-0.00074242,-0.00013532,-0.00019387,0.00017835,0.00091980,-0.00061 972,0.00002960,-0.00001800,0.00002618,-0.00031974,-0.00037861,0.000262 83,0.00039399,0.00056879,-0.00055711,-0.00425149,-0.00060371,0.0021242 5,-0.00240238,-0.02559454,-0.01640082,-0.07535323,0.00242690,-0.000131 56,0.57339272,-0.00162847,0.00006683,0.00094542,0.00009658,0.00025710, 0.00016183,-0.00002726,0.00000890,0.00000696,0.00166774,-0.00088105,-0 .00021074,-0.00013536,-0.00054644,-0.00055103,0.00015076,-0.00012681,0 .00009184,-0.00021394,-0.00003301,-0.00007483,0.00209550,-0.00083349,0 .00198668,0.00010076,-0.00006854,0.00009239,-0.00013663,-0.00011778,0. 00006447,0.00016124,0.00020659,-0.00020929,-0.00207256,0.00011165,0.00 125230,-0.00725057,-0.01932303,-0.00927489,0.00204404,-0.13249858,-0.0 3803776,-0.00613467,0.48768515,-0.00026444,-0.00079954,-0.00053395,0.0 0018292,0.00029764,-0.00031011,0.00002512,-0.00001688,-0.00003160,0.00 102284,-0.00049386,0.00077142,0.00050491,0.00105959,0.00066979,-0.0002 1131,0.00018321,-0.00018689,0.00046214,0.00011647,0.00011323,0.0011653 6,-0.00265654,0.00197532,-0.00005888,0.00003759,-0.00005301,0.00020325 ,0.00021762,-0.00013306,-0.00023225,-0.00039855,0.00029450,0.00164016, 0.00052711,-0.00059499,-0.00494507,0.00125761,0.00425223,-0.00075074,- 0.04580510,-0.10309642,-0.00531568,-0.06479691,0.52961618,-0.08933762, -0.00167412,0.05144701,0.00069655,0.00063428,-0.00126643,0.00011164,-0 .00004768,-0.00004856,0.00366726,0.00286597,-0.00405322,0.00013939,0.0 0055591,-0.00011192,-0.00022504,0.00026620,-0.00023437,0.00048886,0.00 024352,0.00004779,-0.27002401,0.10938149,-0.11854030,-0.00067456,0.000 47835,-0.00063071,0.00011785,0.00018819,-0.00010541,-0.00010776,-0.000 50365,0.00035504,-0.00068182,-0.00038465,0.00084626,-0.00315677,-0.011 33544,0.02887906,-0.08257763,0.00321631,0.01337243,0.00013170,0.001400 41,-0.00137109,0.46236630,0.00220006,-0.03909031,-0.00633512,-0.000115 81,-0.00040430,0.00029397,-0.00015432,0.00004598,0.00015104,0.00161142 ,-0.00176495,0.00170624,0.00030869,0.00017534,0.00050158,-0.00001960,0 .00005629,-0.00003935,0.00004704,-0.00004572,0.00000316,0.11129352,-0. 12535088,0.07989002,0.00025404,-0.00015749,0.00024743,0.00001804,0.000 02770,-0.00002826,-0.00008759,-0.00005470,0.00003697,-0.00186766,-0.00 277201,0.00119514,-0.00552829,-0.00755515,0.01646559,0.00408011,-0.072 97652,0.03572214,0.00037867,0.00988085,-0.02190290,-0.12142417,0.25482 310,0.03519489,-0.00006377,-0.07031227,-0.00001828,-0.00080683,0.00064 348,-0.00052581,0.00016278,0.00041920,-0.00440555,0.00324392,-0.004460 22,-0.00053225,-0.00142023,-0.00054075,0.00030316,-0.00023800,0.000283 06,-0.00064972,-0.00014972,-0.00013434,-0.12221142,0.08369601,-0.18677 666,-0.00008442,0.00007530,-0.00010930,-0.00026892,-0.00029687,0.00015 920,0.00033660,0.00058630,-0.00046481,-0.00063115,0.00092693,0.0014941 4,0.01768401,0.00791836,-0.00897830,0.01170827,0.03855853,-0.17528850, -0.00036906,-0.00676341,-0.03324841,0.07509671,-0.17669671,0.59358289, -0.06885946,0.03270408,-0.05786807,0.00001722,-0.00004472,0.00001165,- 0.00002564,0.00000872,0.00001946,-0.00007698,-0.00099773,0.00134795,0. 00001517,0.00003717,-0.00011317,-0.00000758,-0.00001510,0.00000095,0.0 0001422,0.00001329,0.00002116,-0.02539634,-0.01528179,0.07279328,0.000 72927,-0.00048298,0.00064220,0.00001190,0.00001457,-0.00001470,0.00001 436,-0.00001225,0.00000012,0.00025661,-0.00007439,0.00007145,-0.000973 96,0.00109015,0.00035438,-0.00452557,-0.00079089,0.00195665,-0.0000144 5,0.00052274,-0.00074951,-0.01335886,0.00785221,0.00275538,0.60290117, 0.02502374,-0.05780556,0.05220642,-0.00000347,-0.00006192,0.00005151,- 0.00005883,0.00001530,0.00004771,-0.00017263,-0.00022636,-0.00002601,- 0.00005165,-0.00010743,0.00000002,0.00004206,-0.00002698,0.00002059,-0 .00006488,-0.00003140,-0.00002512,0.00360924,0.01234270,-0.00626868,-0 .00035644,0.00018995,-0.00031064,-0.00002536,-0.00001926,0.00003220,0. 00002261,0.00006080,-0.00004343,-0.00001110,0.00016867,0.00003658,0.00 059043,-0.00024145,0.00021903,0.00131514,0.00252788,-0.00018891,-0.000 46309,-0.00089092,0.00104859,-0.00298312,0.00261005,0.01737062,-0.0889 6523,0.15675138,-0.03620901,0.04533641,-0.12648423,-0.00013178,0.00020 586,-0.00006626,0.00024873,-0.00007381,-0.00020120,0.00127393,0.001094 89,-0.00123000,0.00013552,0.00033818,-0.00004193,-0.00015070,0.0001228 1,-0.00013291,0.00030486,0.00013502,0.00006988,0.02301577,0.00956153,- 0.03713319,0.00001762,0.00000426,0.00000698,0.00010691,0.00012965,-0.0 0007686,-0.00011562,-0.00032749,0.00019342,-0.00006542,-0.00029450,-0. 00004222,-0.00105579,-0.00070048,-0.00095274,0.00311021,-0.00174271,0. 00104022,0.00008607,0.00195044,-0.00119247,0.02859764,0.01028883,-0.04 227860,-0.20027226,-0.11595064,0.57739534,-0.04443237,0.03125388,-0.04 048448,0.00013108,-0.00001532,-0.00007773,-0.00011411,0.00003121,0.000 09466,-0.00135135,-0.00207572,0.00251087,-0.00004620,-0.00013445,0.000 00622,0.00006969,-0.00005494,0.00006437,-0.00014367,-0.00006363,-0.000 03052,-0.10875757,-0.00365727,0.05054220,-0.00110698,0.00084561,-0.001 03156,-0.00004860,-0.00006199,0.00004043,0.00006312,0.00015329,-0.0000 8962,0.00003964,0.00021969,0.00009208,-0.00083399,0.00028532,0.0002075 7,-0.00267807,0.00545277,-0.00226139,-0.00021465,-0.00082359,0.0014589 9,0.00588633,0.00290059,-0.01325303,-0.33872770,0.06115023,0.07094760, 0.66194308,0.01264948,-0.00358705,0.01904747,-0.00000925,0.00002548,-0 .00001892,0.00003549,-0.00000867,-0.00002559,0.00049538,0.00091262,-0. 00094674,0.00000203,0.00001688,-0.00012278,-0.00003796,0.00003353,-0.0 0001940,0.00003821,0.00003875,0.00000738,-0.00322384,-0.07939104,0.032 38390,0.00040709,-0.00006996,0.00032047,0.00000414,0.00000797,-0.00001 066,0.00001871,-0.00005925,0.00003723,-0.00006558,0.00005829,0.0001731 5,0.00025904,-0.00023076,-0.00020070,0.00319883,0.00486182,0.00041179, -0.00004367,-0.00009709,0.00107844,0.01954428,-0.01091260,0.03167390,0 .07094208,-0.07914702,-0.00689817,-0.16419503,0.25613857,0.01206145,0. 00250280,-0.01013082,0.00004723,0.00008580,-0.00007308,0.00002419,-0.0 0000419,-0.00002198,-0.00014908,-0.00261665,0.00399626,0.00005327,0.00 010566,-0.00003375,-0.00000161,-0.00005288,0.00001025,0.00000599,-0.00 001745,0.00002802,0.04573963,0.03323489,-0.20860548,-0.00011640,0.0001 4189,-0.00014274,0.00002802,0.00001778,-0.00001932,-0.00000575,0.00003 045,-0.00000378,0.00040523,-0.00036452,-0.00030091,-0.00218921,0.00157 299,-0.00181764,-0.00148066,0.00008419,0.00442445,0.00055215,0.0004664 7,-0.00084300,-0.05425723,0.04522437,-0.06821701,0.04880585,0.00005628 ,-0.10452103,-0.00916600,-0.12900729,0.54393734,0.00003358,-0.00063511 ,0.00124269,0.00000854,-0.00002610,0.00001776,-0.00003259,0.00000943,0 .00002589,-0.00012471,-0.00010489,0.00014430,-0.00002189,-0.00004212,0 .00000958,0.00001667,-0.00001560,0.00001972,-0.00004029,-0.00001932,-0 .00000764,0.00012059,-0.00016143,-0.00040755,-0.54878490,0.33680811,-0 .45960764,-0.00001094,-0.00001523,0.00000929,0.00001536,0.00004248,-0. 00002608,0.00002695,0.00004501,-0.00000438,0.00010688,0.00008647,0.000 03025,0.00000577,0.00014192,-0.00008835,-0.00004264,-0.00014380,0.0000 8880,0.00104968,-0.00039382,0.00009948,-0.00133016,0.00063865,-0.00005 212,0.00197072,-0.00115620,0.00031755,0.74286947,0.00007792,0.00033371 ,-0.00081264,-0.00000704,0.00001744,-0.00001015,0.00002229,-0.00000708 ,-0.00001762,0.00008438,0.00006909,-0.00009580,0.00001663,0.00002801,- 0.00000708,-0.00001342,0.00001376,-0.00001288,0.00002647,0.00001341,0. 00000611,0.00001880,0.00011639,0.00039109,0.33680070,-0.26368722,0.304 36410,0.00000824,0.00000993,-0.00000768,-0.00000960,-0.00002879,0.0000 1723,-0.00001890,-0.00003237,0.00000667,-0.00007611,-0.00005546,-0.000 03000,0.00001226,-0.00006947,0.00006823,0.00002780,0.00010058,-0.00005 400,-0.00084901,0.00025013,-0.00014531,0.00086219,-0.00029156,-0.00007 890,-0.00190709,-0.00036053,-0.00055362,-0.42556022,0.37246352,-0.0001 5071,-0.00052361,0.00111085,0.00000787,-0.00002381,0.00001508,-0.00002 941,0.00000838,0.00002337,-0.00011704,-0.00008101,0.00011591,-0.000019 46,-0.00003962,0.00001015,0.00001544,-0.00001628,0.00001744,-0.0000358 2,-0.00001774,-0.00000707,-0.00003755,-0.00001488,-0.00048269,-0.45961 361,0.30435416,-0.45458585,-0.00000999,-0.00001380,0.00000877,0.000014 18,0.00003890,-0.00002412,0.00002229,0.00004161,-0.00000587,0.00011172 ,0.00006588,0.00003467,-0.00000011,0.00013550,-0.00007759,-0.00003854, -0.00013514,0.00007964,0.00104110,-0.00043562,0.00023356,-0.00112872,0 .00055379,-0.00000485,0.00186541,-0.00080511,0.00047400,0.56003343,-0. 37785328,0.63261007,-0.00321347,0.00107855,0.00485157,0.00002300,-0.00 009076,0.00006091,-0.00009655,0.00002759,0.00007511,-0.00037991,-0.000 16471,0.00026089,-0.00005921,-0.00013533,0.00003545,0.00005327,-0.0000 4562,0.00005131,-0.00012021,-0.00005375,-0.00002786,0.00987003,-0.0029 0716,-0.00395391,0.00198273,-0.00105363,0.00108257,-0.00004393,-0.0000 5405,0.00003346,0.00004345,0.00012682,-0.00008254,0.00005192,0.0001337 6,-0.00000421,0.00052896,0.00018736,0.00007696,0.00083675,0.00040254,- 0.00000456,-0.00008270,-0.00059568,0.00034660,0.00380401,-0.00248925,0 .00527310,-0.02741253,0.01808817,-0.01983109,-0.15244941,0.05035661,-0 .04950044,-0.00420083,0.00166493,-0.00093179,0.55797662,0.00236879,0.0 0582636,-0.00087315,-0.00001031,0.00003757,-0.00003090,0.00004620,-0.0 0001460,-0.00003751,0.00016050,0.00012466,-0.00010219,0.00003947,0.000 06006,-0.00001120,-0.00002521,0.00003407,-0.00002371,0.00005327,0.0000 2357,0.00001810,0.00460182,-0.00661120,0.01227619,-0.00084977,0.000859 24,-0.00066429,0.00001276,0.00001857,-0.00001517,-0.00001726,-0.000059 54,0.00003329,-0.00002554,-0.00012487,0.00001953,-0.00030409,0.0000025 2,-0.00024064,0.00030924,0.00050163,0.00023414,0.00016353,0.00010990,0 .00003657,-0.00306617,0.00367747,-0.00005400,0.01250123,-0.00199698,0. 00484385,0.04706578,-0.09152042,0.04092573,0.00129634,-0.00218894,0.00 079241,-0.17885676,0.25876983,0.00180700,-0.00032760,0.00531329,0.0000 2839,-0.00002533,0.00000166,-0.00004550,0.00001410,0.00003805,-0.00023 411,-0.00006834,0.00015834,-0.00003346,-0.00006989,0.00002803,0.000026 80,-0.00002208,0.00002987,-0.00006329,-0.00002948,-0.00001389,-0.02471 024,0.01847239,-0.03388344,0.00089643,-0.00070732,0.00169241,-0.000021 59,-0.00002762,0.00001865,0.00002179,0.00006547,-0.00004183,0.00002438 ,0.00008471,-0.00002011,0.00018000,0.00000788,0.00021008,-0.00113989,0 .00131039,-0.00029828,-0.00007774,-0.00031767,0.00034318,0.00809060,-0 .00117867,-0.00279999,-0.00626601,0.00132012,0.00918664,-0.03825412,0. 03703890,-0.13940695,-0.00065908,0.00087221,-0.00411596,-0.04894866,-0 .07410103,0.63941572,0.00037646,0.00038328,-0.00056672,-0.00000986,0.0 0003852,-0.00002314,0.00003610,-0.00001136,-0.00002996,0.00017363,0.00 012864,-0.00016685,0.00002132,0.00005152,-0.00000974,-0.00002064,0.000 01596,-0.00002111,0.00004653,0.00002111,0.00001051,-0.00334955,0.00258 724,-0.00182938,-0.00094566,0.00016311,-0.00208718,0.00001769,0.000019 17,-0.00001346,-0.00001873,-0.00004811,0.00003273,-0.00002658,-0.00004 490,-0.00000206,-0.00016090,-0.00011562,0.00000637,-0.00037396,-0.0000 5559,0.00004978,0.00004794,0.00018943,-0.00011632,-0.00033457,0.001000 48,-0.00154070,-0.00007922,0.00041962,-0.00196550,0.00825073,0.0023586 1,-0.02367517,-0.00113374,0.00317519,0.00578321,-0.12318125,0.01435230 ,0.06743249,0.62546685,-0.00050012,-0.00044617,0.00060821,0.00000185,- 0.00001969,0.00002178,-0.00002874,0.00000810,0.00002152,-0.00011998,-0 .00005289,0.00010389,-0.00002008,-0.00003822,0.00001336,0.00001550,-0. 00001700,0.00001781,-0.00003273,-0.00001581,-0.00000822,0.00241883,0.0 0106061,0.00110617,0.00036538,-0.00182330,0.00123965,-0.00000604,-0.00 001427,0.00000362,0.00000899,0.00003799,-0.00001891,0.00001931,0.00005 832,-0.00001278,0.00013560,0.00004283,0.00004424,0.00015536,-0.0001530 2,-0.00010599,-0.00004131,-0.00010364,0.00001304,0.00090083,-0.0007824 9,0.00111953,-0.00141006,0.00086070,0.00093678,0.00087212,0.00005578,0 .01771256,0.00249129,0.00687286,-0.00266718,0.02359362,-0.07926079,0.0 0824081,-0.23435430,0.26301622,0.00221540,0.00001008,-0.00127545,-0.00 001645,0.00004319,-0.00002259,0.00004536,-0.00001370,-0.00003681,0.000 17398,0.00006349,-0.00008135,0.00003110,0.00006449,-0.00001523,-0.0000 2649,0.00002304,-0.00002297,0.00005752,0.00002515,0.00001409,-0.000286 38,-0.00102861,0.00448940,-0.00259817,0.00135697,-0.00203304,0.0000212 1,0.00002441,-0.00001657,-0.00002244,-0.00005915,0.00003864,-0.0000161 9,-0.00007246,0.00000244,-0.00026306,-0.00004937,-0.00012440,0.0000125 1,-0.00028697,0.00015780,0.00007469,0.00026726,-0.00018700,-0.00280113 ,0.00194558,-0.00184670,0.00398097,-0.00175301,-0.00089088,-0.01123466 ,0.01059946,-0.02698150,0.00849447,-0.00369883,0.00589343,0.01974877,0 .03332064,-0.28795011,-0.04965107,-0.07085754,0.64316803,-0.00108657,- 0.00016765,0.00056959,0.00000892,-0.00002385,0.00001125,-0.00002393,0. 00000778,0.00002029,-0.00009492,-0.00003308,0.00004027,-0.00001671,-0. 00003704,0.00001010,0.00001419,-0.00000981,0.00001433,-0.00003154,-0.0 0001508,-0.00000759,-0.00030813,0.00065721,-0.00164291,0.00773434,-0.0 0409965,0.00630575,-0.00001192,-0.00001296,0.00000993,0.00001283,0.000 03268,-0.00002256,0.00000877,0.00003748,-0.00000085,0.00015321,0.00002 068,0.00005055,0.00005247,0.00016325,-0.00002721,-0.00004820,-0.000162 88,0.00010428,0.00170378,-0.00123573,0.00070069,-0.00167337,0.00055183 ,0.00134684,0.00611606,-0.00029753,0.00600823,-0.03629957,0.01969287,- 0.01069971,0.04009758,-0.00586979,-0.05666423,-0.21302561,0.08439605,- 0.05479339,0.55448517,0.00054226,0.00023325,-0.00024970,0.00000106,0.0 0000486,-0.00001064,0.00001149,-0.00000302,-0.00000817,0.00004493,-0.0 0000405,-0.00001262,0.00001062,0.00001448,-0.00000781,-0.00000811,0.00 001069,-0.00000768,0.00001554,0.00000652,0.00000411,0.00030351,0.00025 343,0.00079564,-0.00278149,0.00348989,-0.00181787,0.00000224,0.0000067 9,-0.00000171,-0.00000375,-0.00001816,0.00000811,-0.00000438,-0.000025 85,0.00000778,-0.00006576,-0.00000988,0.00000914,-0.00009858,-0.000267 35,-0.00003966,0.00002073,0.00008736,-0.00008293,-0.00072386,0.0004742 4,-0.00039628,0.00072580,-0.00058733,-0.00041467,-0.00050479,0.0059383 0,-0.00101853,0.02194438,-0.01123896,0.00301233,-0.01431012,0.00549805 ,0.03603194,0.09592565,-0.11819655,0.05437071,-0.19772503,0.24897350,- 0.00073016,-0.00007840,0.00052955,0.00000259,-0.00000157,-0.00000130,- 0.00000256,0.00000112,0.00000281,-0.00001198,0.00003642,-0.00004529,-0 .00000314,-0.00000529,0.00000372,0.00000148,0.00000068,0.00000196,-0.0 0000432,-0.00000209,-0.00000127,-0.00179550,0.00125395,-0.00224935,-0. 00061837,0.00160828,-0.00487651,-0.00000273,-0.00000240,0.00000221,0.0 0000274,0.00000379,-0.00000441,-0.00000333,0.00000823,0.00000002,0.000 05061,-0.00003093,0.00005254,-0.00016582,0.00012642,-0.00004765,-0.000 01764,-0.00002616,0.00003752,0.00137411,-0.00044132,0.00002938,-0.0002 7517,0.00018812,0.00047817,0.00649822,-0.00103371,-0.00216079,-0.02237 018,0.00850820,0.01178821,-0.01682082,0.01655055,-0.03886098,-0.111817 60,0.08213492,-0.20615851,-0.04007751,-0.09363130,0.72862173,0.0007795 9,0.00058147,-0.00126888,-0.00001218,0.00003276,-0.00001774,0.00003862 ,-0.00001158,-0.00003098,0.00014991,0.00009816,-0.00012987,0.00002240, 0.00005633,-0.00001401,-0.00002067,0.00001535,-0.00002343,0.00004951,0 .00002358,0.00001023,0.00036283,-0.00027364,0.00137687,-0.00044824,0.0 1259532,-0.02019619,0.00001638,0.00002012,-0.00001214,-0.00001951,-0.0 0005106,0.00003323,-0.00002429,-0.00005637,-0.00000051,-0.00016846,-0. 00007667,-0.00005922,0.00002093,-0.00024044,0.00010423,0.00005809,0.00 020456,-0.00013663,-0.00191765,0.00089947,-0.00045331,0.00132521,-0.00 073176,-0.00066530,-0.00424831,0.00118329,-0.00158844,-0.16577149,0.06 661907,-0.07266559,-0.02068909,0.00060917,0.03411673,-0.04185471,0.032 51318,-0.04000441,-0.23727023,0.06716278,0.09463365,0.55257272,-0.0003 0756,-0.00037694,0.00092060,0.00000619,-0.00001905,0.00001462,-0.00002 449,0.00000714,0.00001857,-0.00009667,-0.00005265,0.00008341,-0.000023 32,-0.00002442,0.00001039,0.00001799,-0.00002252,0.00001081,-0.0000300 0,-0.00001141,-0.00000980,-0.00020069,-0.00002232,-0.00080299,0.012615 23,0.00887343,0.01238557,-0.00000937,-0.00001250,0.00000879,0.00000830 ,0.00003306,-0.00001726,0.00001793,0.00004389,-0.00001894,0.00009905,0 .00004536,0.00004127,-0.00000034,0.00014694,-0.00006167,-0.00004170,-0 .00011663,0.00007912,0.00114601,-0.00056080,0.00020550,-0.00105379,0.0 0050643,0.00013486,0.00212806,-0.00157854,0.00077908,0.06657555,-0.100 99841,0.05419354,0.00043609,-0.00470056,-0.01082808,0.02401142,-0.0069 4233,0.01136458,0.07540728,-0.09273225,-0.02945865,-0.19778817,0.24793 023,-0.00063509,0.00077623,-0.00166001,-0.00000832,0.00002331,-0.00001 447,0.00002945,-0.00000865,-0.00002317,0.00012065,0.00012389,-0.000172 89,0.00001599,0.00003799,-0.00000834,-0.00001513,0.00001294,-0.0000176 9,0.00003609,0.00001679,0.00000674,-0.00043491,0.00054903,0.00007450,- 0.02033238,0.01245894,0.00426825,0.00001081,0.00001508,-0.00000817,-0. 00001435,-0.00003808,0.00002462,-0.00002901,-0.00003487,0.00000295,-0. 00006814,-0.00010329,-0.00002209,0.00004835,-0.00002919,0.00010697,0.0 0002682,0.00010124,-0.00004556,-0.00084679,-0.00010001,0.00022654,0.00 221719,-0.00091302,0.00092949,-0.00220681,0.00095529,-0.00075419,-0.07 244351,0.05404461,-0.15491600,0.03366103,-0.01026900,-0.03717208,0.000 49549,-0.00887117,0.05139612,0.05014072,-0.00769442,-0.14874305,-0.027 62471,-0.08297510,0.63106432,-0.00001744,-0.00058563,0.00055866,0.0000 0388,-0.00000388,-0.00000166,-0.00001010,0.00000344,0.00000746,-0.0000 1747,-0.00007830,0.00007279,-0.00000324,-0.00001955,0.00000261,0.00000 709,-0.00000117,0.00000778,-0.00001011,-0.00000793,-0.00000148,0.00060 180,-0.00074906,-0.00005629,-0.00271493,0.00191521,0.00135313,-0.00000 316,-0.00000435,0.00000252,0.00000405,0.00001393,-0.00000519,0.0000164 6,0.00000568,0.00000411,-0.00000849,0.00005208,0.00000295,-0.00003875, -0.00001779,-0.00003684,-0.00000994,-0.00002625,0.00000470,0.00058487, 0.00026108,-0.00025778,-0.00180112,0.00101580,-0.00112220,0.00059196,0 .00186169,0.00527770,0.00349490,0.00409336,-0.02986620,-0.04231475,0.0 2302124,-0.00001035,-0.00600528,0.00346742,-0.01457534,0.00694625,-0.0 0561886,0.03349517,-0.11704997,0.01299632,0.07260709,0.62914688,-0.000 38639,-0.00015034,-0.00095080,0.00000042,0.00000772,-0.00001266,0.0000 0857,-0.00000126,-0.00000612,0.00002825,-0.00000383,-0.00003535,0.0000 1276,-0.00000748,-0.00000103,-0.00000045,0.00001312,-0.00000165,0.0000 1111,0.00000193,0.00000129,-0.00032666,0.00017613,0.00007706,0.0005600 1,0.00185498,-0.00175230,-0.00000073,0.00000280,0.00000013,-0.00000534 ,-0.00000794,0.00000936,-0.00000173,-0.00001567,0.00001263,-0.00002885 ,-0.00001101,-0.00000191,-0.00000128,-0.00005298,0.00001115,0.00000753 ,0.00001701,-0.00001820,-0.00022391,0.00019838,0.00023424,0.00183890,- 0.00076199,0.00106881,0.00105918,0.00608358,-0.00146054,0.00179195,-0. 00503580,0.02122660,0.03072439,-0.00776603,-0.00990344,0.00405178,-0.0 0968085,0.01613141,-0.01258945,0.01726328,-0.01199537,0.02141150,-0.07 399373,0.00953059,-0.23003660,0.26073240,0.00065827,-0.00058825,0.0013 3963,0.00000209,-0.00000862,0.00000642,-0.00001115,0.00000278,0.000008 30,-0.00007566,-0.00003601,0.00006781,-0.00000604,-0.00001867,0.000003 99,0.00000595,-0.00000440,0.00000734,-0.00001150,-0.00000759,-0.000002 36,-0.00053102,0.00027849,-0.00074520,0.00839075,-0.00519499,0.0072823 4,-0.00000376,-0.00000529,0.00000295,0.00000382,0.00001417,-0.00000699 ,0.00000886,0.00001345,-0.00000469,0.00005586,0.00003116,0.00001913,-0 .00003726,-0.00002830,-0.00005923,-0.00000465,-0.00003716,0.00001279,0 .00052342,0.00015922,0.00010706,-0.00243351,0.00074387,-0.00026148,0.0 0721949,-0.00214709,-0.00025909,-0.01848541,0.01580459,-0.03421435,-0. 03947034,0.00905653,0.05754412,-0.01777339,0.01822258,-0.05194956,0.07 060447,-0.03032169,-0.01341864,0.02810605,0.03125254,-0.29104202,-0.05 737636,-0.07029181,0.64101559,-0.00117748,0.00084473,-0.00254122,-0.00 001441,0.00003200,-0.00001329,0.00004235,-0.00001220,-0.00003349,0.000 17469,0.00016439,-0.00020587,0.00001746,0.00006120,-0.00001212,-0.0000 2301,0.00001305,-0.00002507,0.00005026,0.00002265,0.00001140,-0.001628 31,0.00076876,0.00308905,-0.00269375,0.00108901,-0.00229545,0.00002252 ,0.00002410,-0.00001332,-0.00001806,-0.00005650,0.00003202,-0.00005542 ,-0.00003872,-0.00000865,-0.00010796,-0.00013929,-0.00004640,0.0001337 0,-0.00010124,0.00013257,0.00004358,0.00017923,-0.00008772,-0.00202833 ,0.00012266,0.00093226,0.00620921,-0.00095383,-0.00060780,-0.03124074, 0.01746909,-0.00246692,0.00823715,-0.00167968,0.00676833,-0.23983673,0 .07573316,0.04138135,0.00835365,-0.01350139,0.06595109,-0.04957164,0.0 2322815,-0.00624755,0.03650134,-0.00365971,-0.05552142,-0.21179874,0.0 8378269,-0.05267357,0.55695016,0.00103887,-0.00065243,0.00126755,0.000 00673,-0.00001996,0.00002194,-0.00002456,0.00000727,0.00001846,-0.0000 7877,-0.00008244,0.00013190,-0.00003036,-0.00001649,0.00000562,0.00001 071,-0.00002379,0.00001473,-0.00003269,-0.00001457,-0.00000460,0.00156 819,-0.00085545,-0.00083772,0.00084556,-0.00204502,0.00076205,0.000002 16,-0.00001040,0.00000330,0.00001645,0.00002831,-0.00002357,-0.0000006 1,0.00006118,-0.00003112,0.00006678,0.00008094,0.00002321,-0.00008679, 0.00006643,-0.00007685,-0.00002050,-0.00007548,0.00003518,0.00079745,- 0.00005620,-0.00077794,-0.00185736,0.00137983,0.00115058,0.01991484,-0 .00384121,-0.00127765,-0.00081418,0.00848275,-0.00068106,0.06727120,-0 .09858230,-0.00172780,-0.00756000,0.01616380,-0.02963627,0.02392980,-0 .01716365,0.00262005,-0.01175757,0.00608054,0.03582900,0.09486273,-0.1 1817936,0.05320940,-0.19893000,0.24894705,-0.00146575,0.00069541,-0.00 152478,0.00000032,0.00000939,-0.00000744,0.00001070,-0.00000204,-0.000 00727,0.00018544,-0.00000229,-0.00007988,0.00000584,0.00002197,-0.0000 0745,-0.00000707,0.00000146,-0.00000716,0.00001307,0.00000640,0.000003 71,-0.00040991,0.00059031,-0.00064929,-0.00183946,0.00063355,-0.000068 72,0.00000794,0.00000654,-0.00000448,-0.00000170,-0.00001532,0.0000068 7,-0.00000926,-0.00001852,0.00000694,-0.00011712,-0.00001051,-0.000027 60,0.00009961,-0.00006398,0.00013226,0.00000412,0.00004919,-0.00003602 ,-0.00075326,0.00005110,0.00023042,-0.00109194,0.00168726,-0.00277059, -0.02005172,0.00732674,0.01504485,0.00414571,0.00044867,-0.00495077,0. 09037428,-0.02631585,-0.15304912,0.03450661,-0.01387026,-0.01012342,-0 .00994099,0.00430136,-0.00161763,-0.01448293,0.01621509,-0.03987333,-0 .10954903,0.08078514,-0.20383991,-0.03591456,-0.09550133,0.72633241,-0 .00000473,-0.00029079,0.00053487,-0.03680094,0.02548840,-0.00628999,0. 00152713,0.00434652,-0.00443956,-0.00321181,0.01850888,-0.03595941,0.0 0009951,-0.00006269,-0.00110376,0.00006406,-0.00012190,0.00007011,-0.0 0004310,-0.00002240,-0.00004835,0.00084090,0.00037216,-0.00074810,0.00 002879,-0.00001952,0.00002686,-0.00013204,-0.00001926,-0.00005770,0.00 003028,-0.00038784,-0.00041083,0.00122776,-0.00033188,0.00247849,-0.08 448542,0.00042156,0.01979474,-0.00247765,-0.00748709,0.02496209,0.0001 6843,-0.00062035,0.00046234,-0.00391420,-0.00224718,-0.00085724,0.0000 7473,-0.00018430,0.00050457,-0.00007491,-0.00001008,0.00064148,-0.0000 3856,0.00003156,-0.00004015,-0.00015108,0.00009754,-0.00009585,0.00005 185,-0.00003536,0.00009243,-0.00004959,0.00000766,-0.00002145,0.000059 53,-0.00003546,0.00003235,-0.00000952,-0.00000041,-0.00001983,0.000059 27,-0.00001186,0.00003872,0.55854268,-0.00031350,-0.00009244,0.0006534 5,0.01426078,-0.00425318,0.00146781,0.00246437,0.00312690,0.00625722,0 .00630897,-0.01270558,0.02819339,-0.00024380,0.00001937,-0.00046860,0. 00015737,-0.00016819,0.00031278,-0.00047236,-0.00038381,-0.00021977,0. 00007391,-0.00033415,0.00001106,0.00001728,-0.00001207,0.00001595,-0.0 0029724,-0.00016982,0.00019101,0.00014716,0.00005867,-0.00076081,0.002 95612,0.00908316,-0.02392337,0.00646695,-0.07864279,0.01623741,-0.0052 1983,-0.00560450,0.01657625,-0.00108437,-0.00131325,0.00101029,-0.0025 4360,-0.00047976,-0.00074077,-0.00014905,0.00002235,0.00021813,-0.0001 0725,0.00011850,0.00007634,-0.00002413,0.00001703,-0.00002143,-0.00006 826,0.00001850,-0.00006263,0.00002725,-0.00000487,0.00004312,-0.000022 74,-0.00000085,-0.00000765,0.00003329,-0.00001634,0.00002580,-0.000008 39,0.00000427,-0.00000660,0.00004187,-0.00000765,-0.00000287,-0.196975 56,0.31871649,-0.00003637,-0.00016195,0.00007281,0.02498616,-0.0162783 1,0.01086755,0.00121935,0.00306463,-0.00422049,-0.00791115,0.01336624, -0.01699408,0.00195072,0.00209690,0.00019103,-0.00104937,0.00028386,-0 .00061354,0.00071731,-0.00003244,0.00012138,0.00008170,0.00008961,-0.0 0002773,0.00003042,-0.00002077,0.00002771,0.00042667,0.00063126,-0.000 29801,-0.00054311,-0.00130235,0.00091711,0.00355509,-0.00547800,-0.027 96249,0.00419795,0.02418418,-0.15312719,0.01069556,0.00712406,-0.00797 052,-0.00104604,-0.00047993,0.00097195,-0.00008801,-0.00047022,-0.0004 0495,0.00002968,-0.00013443,0.00039901,-0.00015095,-0.00005035,0.00025 439,-0.00004275,0.00003095,-0.00003999,-0.00013996,0.00006858,-0.00006 959,0.00005404,-0.00003247,0.00007227,-0.00003951,0.00001031,-0.000011 14,0.00005862,-0.00002861,0.00003929,-0.00001674,-0.00000015,-0.000016 61,0.00005778,-0.00002176,0.00002226,-0.06068425,-0.10116307,0.5761941 7,0.00007010,-0.00001229,-0.00012583,-0.00052627,0.00351568,0.00122205 ,-0.01475257,-0.00513485,0.04943092,-0.00210899,0.00134591,0.00106087, 0.00037212,-0.00015525,-0.00016315,-0.00008359,0.00000073,-0.00001101, -0.00008133,-0.00016912,-0.00015042,-0.00007928,0.00006053,-0.00001026 ,-0.00000745,0.00000497,-0.00000654,-0.00009590,0.00006044,0.00000056, 0.00027013,0.00014657,0.00000657,-0.00010677,-0.00057912,-0.00164129,0 .00368771,-0.00338294,0.01031461,0.00036018,0.00039805,-0.00111073,0.0 0004166,0.00018040,0.00001826,0.00023419,0.00005365,0.00031930,0.00001 110,0.00001534,-0.00008620,0.00001081,-0.00001192,-0.00004482,0.000011 08,-0.00000658,0.00000962,0.00003962,-0.00001230,0.00001846,-0.0000160 3,0.00000260,-0.00001958,0.00001096,-0.00000100,0.00000293,-0.00001586 ,0.00000532,-0.00000915,0.00000490,0.00000025,0.00000489,-0.00001469,0 .00000475,-0.00000525,-0.23519182,0.06021068,0.11431698,0.58429733,-0. 00010662,0.00000128,0.00010458,0.00537277,0.00249246,0.00293907,0.0059 4766,0.00818947,-0.01585614,-0.00009507,-0.00031978,0.00146019,0.00044 591,0.00024214,-0.00016260,-0.00026108,0.00010913,-0.00009121,0.000222 79,0.00002015,0.00003684,-0.00002626,-0.00002092,0.00009098,0.00001502 ,-0.00000949,0.00001309,0.00009296,0.00013627,-0.00005789,-0.00013612, -0.00040057,0.00008393,-0.00059524,-0.00157079,0.00075355,-0.00747110, 0.00794537,0.00214519,-0.00030380,-0.00103918,0.00146673,-0.00060726,- 0.00002427,-0.00012045,-0.00014377,-0.00034369,-0.00027441,0.00001206, -0.00005288,0.00019709,-0.00008252,0.00000421,0.00003012,-0.00002167,0 .00001292,-0.00001921,-0.00006455,0.00004670,-0.00003249,0.00001280,-0 .00004023,0.00002685,-0.00000890,0.00002306,0.00000099,0.00002174,-0.0 0002271,0.00001690,0.00000249,0.00001717,-0.00000614,0.00001762,-0.000 03396,0.00001023,0.07734368,-0.09291427,-0.02513340,-0.24053408,0.3161 8240,0.00000928,0.00012015,-0.00008308,-0.00408025,0.00601417,-0.00427 665,0.01680637,0.00238485,-0.02856779,0.00359718,0.00022159,-0.0052930 8,-0.00014237,-0.00042608,-0.00002930,0.00006881,-0.00004977,0.0002151 8,-0.00011403,-0.00014348,0.00000047,0.00020092,0.00005436,-0.00007159 ,-0.00001896,0.00001296,-0.00001691,-0.00003315,-0.00011808,0.00007955 ,-0.00021577,0.00028362,-0.00047134,0.00040358,0.00207494,-0.00180914, 0.02381255,-0.00492546,-0.01868574,-0.00172446,-0.00084292,-0.00226347 ,-0.00002070,-0.00026290,-0.00003205,0.00041261,0.00039380,0.00021661, 0.00002551,0.00007228,-0.00025129,0.00016327,0.00000068,-0.00003002,0. 00002682,-0.00001845,0.00002417,0.00007937,-0.00004195,0.00004551,-0.0 0003448,0.00001746,-0.00004121,0.00002389,-0.00000451,0.00000478,-0.00 003481,0.00001710,-0.00002434,0.00000931,-0.00000327,0.00000867,-0.000 03683,0.00001708,-0.00001150,0.06463461,0.00363164,-0.17254073,-0.0446 4683,-0.15338544,0.65020032,0.00012119,0.00002359,-0.00013051,0.004197 87,-0.00220408,-0.00128282,-0.19375669,0.05789550,0.08496432,0.0004046 6,0.00151604,-0.00342642,0.00006952,-0.00032281,0.00001107,0.00007736, -0.00013415,0.00009577,-0.00031522,-0.00013229,-0.00011537,0.00020559, 0.00024370,-0.00035148,-0.00002601,0.00001725,-0.00002296,-0.00013774, -0.00004055,0.00002873,0.00040169,0.00047069,-0.00008349,0.00012702,0. 00033645,0.00062053,-0.00127230,0.00362876,0.00305619,-0.00043557,0.00 000859,-0.00083204,0.00013793,0.00002579,-0.00005303,-0.00004160,0.000 17528,0.00055084,0.00004638,0.00005771,-0.00029069,0.00014224,-0.00004 792,0.00001074,0.00003652,-0.00002467,0.00003256,0.00010122,-0.0000533 3,0.00005049,-0.00003577,0.00004078,-0.00004648,0.00002388,-0.00001741 ,0.00000134,-0.00004080,0.00002973,-0.00003284,0.00000956,-0.00001206, 0.00001176,-0.00004870,0.00002789,-0.00001194,0.01736177,-0.01877493,0 .02635111,-0.10691868,0.01052623,0.03757098,0.52192370,-0.00004710,0.0 0002860,0.00002167,-0.00181102,0.00082929,-0.00087947,0.05815470,-0.06 401097,-0.01995412,-0.00012902,-0.00033702,0.00144863,-0.00004440,-0.0 0018357,-0.00011717,-0.00002176,0.00005047,-0.00003518,0.00025586,0.00 003393,0.00009299,-0.00006149,-0.00014148,0.00011905,0.00000464,-0.000 00373,0.00000478,0.00008300,0.00007320,-0.00001666,-0.00025271,-0.0000 5807,-0.00009910,-0.00035517,-0.00085543,0.00139205,0.00420023,0.00483 106,0.00065095,-0.00013056,0.00014236,-0.00103399,-0.00000754,-0.00011 757,-0.00001601,0.00032556,0.00011043,-0.00013007,-0.00001877,0.000003 42,0.00003303,-0.00000554,0.00001967,-0.00003581,-0.00000624,0.0000053 6,-0.00000670,-0.00002157,-0.00000135,-0.00000990,0.00001584,0.0000062 6,0.00001116,-0.00000905,-0.00000476,-0.00000198,0.00001003,-0.0000016 3,0.00000706,-0.00000680,-0.00000350,-0.00000155,0.00001389,0.00000495 ,-0.00000327,-0.03329512,0.02173173,-0.00624409,0.03157319,-0.10399083 ,0.06069344,-0.20006065,0.30651328,-0.00005316,0.00000956,0.00001832,- 0.00233844,-0.00029066,0.00414153,0.08426430,-0.01955848,-0.11914075,- 0.00014876,-0.00042201,0.00184995,-0.00011542,0.00027343,0.00012218,0. 00001174,0.00004781,-0.00008969,0.00006096,0.00016337,0.00006452,-0.00 014166,-0.00013458,0.00015702,0.00001123,-0.00000780,0.00001006,0.0000 4008,-0.00000155,-0.00001447,-0.00005074,-0.00045246,0.00020417,0.0000 3339,-0.00033956,0.00010808,0.00192422,0.00117924,0.00000750,0.0002253 0,0.00032750,-0.00050334,-0.00037880,0.00005495,-0.00016471,0.00028030 ,0.00002148,-0.00018399,-0.00000759,-0.00002215,0.00010179,-0.00009248 ,0.00002016,-0.00001846,-0.00001564,0.00001101,-0.00001369,-0.00004074 ,0.00001703,-0.00002412,0.00001942,-0.00001073,0.00001928,-0.00001309, 0.00000274,-0.00000170,0.00001879,-0.00000881,0.00001535,-0.00000734,0 .00000048,-0.00000398,0.00002290,-0.00000538,-0.00000021,0.07066004,-0 .03161450,-0.02472315,-0.02464349,0.09591957,-0.30530470,-0.03278773,- 0.14843598,0.63408022,-0.00004838,-0.00001883,0.00005279,0.00196329,0. 00423119,-0.00427806,-0.04103780,0.02853081,-0.00663642,0.00044198,-0. 00053028,0.00021930,-0.00002190,0.00001402,-0.00015975,-0.00001868,0.0 0007973,-0.00000050,0.00019255,0.00002629,0.00007588,-0.00002001,-0.00 008814,0.00008693,0.00001020,-0.00000650,0.00000875,0.00008088,0.00002 635,-0.00003679,-0.00021343,0.00006711,-0.00003164,-0.00014318,-0.0006 9187,0.00013165,-0.00198275,0.00041119,0.00057796,0.00045075,0.0000748 7,0.00037183,0.00004110,-0.00007196,0.00005357,-0.00004150,-0.00009268 ,-0.00026747,-0.00000584,-0.00002530,0.00011810,-0.00003787,0.00002254 ,0.00002873,-0.00001447,0.00000977,-0.00001241,-0.00004121,0.00002517, -0.00001843,0.00001544,-0.00001427,0.00001974,-0.00001134,0.00000362,- 0.00000097,0.00001699,-0.00001028,0.00001226,-0.00000426,0.00000255,-0 .00000574,0.00001742,-0.00001224,0.00000650,-0.05113793,0.02978934,-0. 00175197,0.03463225,0.00534444,-0.05976218,-0.19453669,0.08531154,-0.0 3747772,0.55220948,0.00000894,0.00000229,-0.00000227,0.00229930,0.0035 9539,0.00618022,0.01694311,-0.00417020,0.00164147,-0.00019038,0.000151 26,0.00016922,-0.00009226,0.00003468,0.00012152,0.00002671,-0.00000438 ,0.00000331,-0.00007835,0.00003529,-0.00001541,-0.00001451,0.00000258, -0.00000399,-0.00000064,0.00000102,-0.00000150,-0.00001925,-0.00005231 ,0.00000082,0.00007543,-0.00002042,0.00003552,0.00018952,0.00031540,-0 .00018079,0.00011679,-0.00122628,-0.00084921,-0.00002942,-0.00001521,0 .00021805,0.00000744,0.00012333,0.00002621,-0.00005657,-0.00001558,0.0 0001700,-0.00000252,0.00000893,-0.00000957,-0.00000215,0.00000439,-0.0 0000567,0.00000063,-0.00000117,0.00000213,0.00000839,0.00000421,0.0000 0442,-0.00000586,-0.00000438,-0.00000460,0.00000256,0.00000061,0.00000 234,-0.00000286,-0.00000021,-0.00000253,0.00000109,0.00000004,-0.00000 048,-0.00000316,-0.00000236,0.00000079,0.02886229,-0.01632516,0.000427 01,-0.00791556,-0.00155962,0.04246539,0.10664679,-0.14459368,0.0601196 5,-0.20975647,0.29468377,0.00004608,0.00002648,-0.00004752,0.00159718, 0.00289799,-0.00429927,0.02721220,-0.01729403,0.01204806,0.00005860,0. 00035356,-0.00076276,0.00007026,-0.00007475,0.00000206,0.00006224,-0.0 0006516,0.00010272,-0.00018158,-0.00010174,-0.00005505,0.00007073,0.00 008270,-0.00009892,-0.00001195,0.00000840,-0.00001117,-0.00007030,-0.0 0007192,0.00003209,0.00011987,0.00029627,-0.00009829,0.00006814,0.0007 7774,-0.00038632,0.00073065,-0.00087452,0.00002558,-0.00050622,-0.0000 6346,-0.00027901,0.00018763,0.00001028,-0.00000821,0.00000089,0.000080 87,0.00027137,0.00000406,0.00003146,-0.00014536,0.00007794,-0.00001223 ,-0.00002307,0.00001646,-0.00001240,0.00001592,0.00005161,-0.00001907, 0.00002800,-0.00002173,0.00001202,-0.00002477,0.00001502,-0.00000545,0 .00000299,-0.00002058,0.00001313,-0.00001533,0.00000687,-0.00000209,0. 00000524,-0.00002605,0.00000447,-0.00000418,-0.00050170,-0.00055102,0. 00200135,-0.02013095,0.02020522,-0.01800226,-0.09989427,0.09512066,-0. 18008969,-0.08441570,-0.15079575,0.70978520,0.00007330,0.00001456,-0.0 0006727,-0.01658417,-0.00473336,0.05091357,0.00086350,0.00294189,0.001 10538,-0.00052804,0.00159169,-0.00237936,-0.00006700,-0.00015993,0.000 13000,0.00009536,-0.00004540,0.00001521,-0.00017055,-0.00000664,-0.000 09101,0.00011759,0.00011631,-0.00008517,-0.00000861,0.00000539,-0.0000 0767,-0.00005691,-0.00004917,0.00004423,0.00012376,-0.00004341,0.00003 220,0.00006754,0.00059888,0.00072830,-0.00182885,0.00313279,0.00097897 ,-0.00051592,-0.00022851,-0.00004715,0.00010420,0.00007004,-0.00002549 ,0.00000891,0.00004916,0.00014470,0.00001433,0.00001656,-0.00010254,0. 00006374,-0.00003136,0.00001160,0.00001236,-0.00000866,0.00001050,0.00 003018,-0.00002687,0.00001534,-0.00001372,0.00000987,-0.00001703,0.000 00898,-0.00000012,-0.00000029,-0.00001486,0.00000948,-0.00001084,0.000 00434,-0.00000258,0.00000439,-0.00001311,0.00001547,-0.00000043,0.0343 5811,-0.00887176,-0.01906384,-0.01569397,-0.00062468,0.02772865,-0.044 92844,0.03492574,-0.02430987,-0.25183310,0.06581620,0.12668510,0.60178 623,-0.00001836,-0.00000430,0.00001141,0.00659502,0.00767638,-0.017129 25,0.00499168,0.00298865,0.00296073,0.00012029,-0.00074276,0.00147240, 0.00001857,0.00005713,0.00006101,-0.00005834,0.00003388,-0.00006204,-0 .00000092,0.00004707,-0.00003665,-0.00008642,-0.00002132,0.00005145,0. 00000199,-0.00000175,0.00000328,0.00001409,0.00002533,-0.00003999,0.00 003011,-0.00013310,0.00015772,-0.00022557,-0.00018656,0.00043813,0.004 32408,0.00216402,-0.00029360,0.00012695,0.00031274,-0.00070529,0.00001 734,0.00000661,-0.00000498,0.00012678,0.00008657,-0.00000837,-0.000017 17,-0.00000250,0.00001902,-0.00002064,0.00000061,-0.00003601,-0.000001 28,0.00000277,-0.00000418,-0.00001431,-0.00001100,-0.00000720,0.000005 56,0.00000191,0.00000574,-0.00000085,0.00000381,-0.00000199,0.00000196 ,-0.00000439,0.00000379,-0.00000298,0.00000082,0.00000109,0.00000847,0 .00000399,0.00000068,0.00530232,-0.00255672,0.01970862,-0.00069159,-0. 00033814,0.00215622,0.01966929,-0.00579799,-0.00754292,0.08343241,-0.0 9442169,-0.02904666,-0.24779233,0.31414691,-0.00000823,-0.00001646,-0. 00000442,0.01693055,0.00188862,-0.02818747,-0.00484837,0.00634080,-0.0 0384654,0.00048070,-0.00017023,-0.00070140,-0.00008548,-0.00001370,-0. 00033082,0.00009334,0.00002374,0.00009982,0.00014262,-0.00001947,0.000 14870,0.00001502,0.00000112,-0.00002762,0.00000449,-0.00000371,0.00000 406,0.00007353,-0.00002330,-0.00000224,-0.00019932,0.00039467,-0.00012 682,-0.00000237,-0.00091072,0.00022802,-0.00230851,0.00184625,0.003657 08,0.00082230,0.00018617,-0.00028872,-0.00001628,-0.00021934,-0.000168 37,-0.00003762,-0.00003118,-0.00010545,0.00002696,-0.00002259,0.000057 46,-0.00002754,0.00000697,0.00005314,-0.00000699,0.00000416,-0.0000060 3,-0.00002540,0.00000243,-0.00001551,0.00000822,-0.00000642,0.00001213 ,-0.00000515,0.00000689,-0.00000195,0.00000904,-0.00000561,0.00000596, 0.00000184,0.00000646,-0.00000078,0.00000773,-0.00000662,0.00000318,-0 .06008914,0.04304095,-0.01923433,0.02800870,0.00196015,-0.05232635,0.0 2062439,-0.03289871,0.06523260,0.07443321,0.00014327,-0.18089351,-0.05 310879,-0.14344009,0.63847040,-0.00025259,-0.00007623,0.00033841,-0.18 963116,0.05877345,0.07921566,0.00398522,-0.00206333,-0.00114132,0.0010 5205,-0.00294522,0.00579747,-0.00034047,0.00071011,-0.00025048,-0.0003 7435,0.00003648,0.00000886,0.00029430,0.00020645,0.00018897,-0.0002531 4,-0.00012550,-0.00012387,0.00001426,-0.00000970,0.00001328,0.00011059 ,0.00004173,-0.00009934,-0.00049058,-0.00084919,-0.00002235,0.00062324 ,-0.00187725,0.00070413,0.00803486,0.00055027,-0.01023705,0.00194308,- 0.00074357,0.00048043,-0.00098117,-0.00047839,-0.00034318,-0.00101194, 0.00023844,-0.00009835,-0.00005438,-0.00001085,0.00025813,-0.00022984, 0.00003648,-0.00012083,-0.00002223,0.00001400,-0.00001787,-0.00004408, 0.00004714,-0.00004701,0.00001848,-0.00001991,0.00002843,-0.00001392,0 .00000415,0.00000098,0.00002760,-0.00001432,0.00001952,-0.00000446,0.0 0000747,-0.00000427,0.00002119,-0.00003399,-0.00000331,-0.17912106,0.0 9457116,-0.08656237,-0.04344370,0.01895170,0.02103290,-0.01528090,0.01 386669,-0.02122822,0.01777057,-0.01763141,0.02607868,-0.10469478,0.009 81118,0.03911390,0.49944649,0.00008214,0.00002790,-0.00016735,0.058611 75,-0.06359634,-0.01867220,-0.00200149,0.00100662,-0.00096136,-0.00007 780,0.00073653,-0.00068539,0.00037541,-0.00028126,-0.00025018,0.000005 81,-0.00005087,-0.00005306,0.00004533,-0.00014662,-0.00009682,0.000001 10,0.00005415,-0.00013459,-0.00001131,0.00000818,-0.00001210,-0.000074 85,0.00015859,0.00003384,-0.00032368,-0.00029349,-0.00041030,-0.000580 93,0.00002670,-0.00001791,0.00354640,-0.00244779,0.01015530,0.00031140 ,-0.00011702,-0.00066149,0.00024600,-0.00050425,-0.00003360,0.00039586 ,0.00006198,0.00029430,0.00005492,0.00002603,-0.00015498,0.00005461,-0 .00001295,-0.00000747,0.00001368,-0.00001311,0.00001614,0.00005972,-0. 00000106,0.00003626,-0.00002449,0.00000261,-0.00003300,0.00001578,-0.0 0000461,0.00000453,-0.00001743,0.00001942,-0.00001501,0.00000230,-0.00 000756,0.00000307,-0.00002709,0.00000627,-0.00000506,0.07386440,-0.134 15748,0.08473651,0.03380814,-0.00480353,-0.03285845,0.01419715,-0.0217 2841,0.03036132,-0.03307585,0.02234217,-0.00471363,0.03155790,-0.10175 065,0.06011373,-0.18593146,0.29703431,0.00012592,0.00009957,-0.0001793 8,0.08093232,-0.01959844,-0.11438937,-0.00065472,-0.00110154,0.0038085 0,0.00025058,0.00363736,-0.00664866,0.00010833,-0.00021642,0.00039385, 0.00014989,0.00006616,-0.00019576,0.00006218,0.00005028,-0.00000563,0. 00020180,0.00006773,0.00017717,-0.00000243,0.00000178,-0.00000237,0.00 006295,0.00005936,0.00013163,-0.00029710,-0.00047240,-0.00011907,-0.00 161402,0.00263678,-0.00044851,-0.01914851,0.01519400,-0.01038241,-0.00 286633,0.00042744,-0.00049060,0.00002728,0.00001316,0.00022107,0.00090 460,-0.00014429,-0.00021511,0.00003372,-0.00001270,-0.00008531,0.00013 960,-0.00007131,0.00008506,0.00000309,-0.00000291,0.00000209,-0.000000 13,0.00000291,0.00002025,-0.00000013,-0.00000288,-0.00000457,0.0000018 3,0.00000386,0.00000191,-0.00000489,0.,-0.00000358,0.00000301,-0.00000 032,-0.00000267,-0.00000678,0.00000520,0.00000659,-0.02755273,0.051157 60,-0.17184494,-0.02311074,-0.00784861,0.06454102,-0.02280148,0.031216 70,-0.05748437,0.07220864,-0.03057539,-0.02688876,-0.02575580,0.096213 97,-0.30528878,-0.04105934,-0.14346385,0.63522243,-0.00000546,-0.00000 154,-0.00000037,-0.00001739,0.00000892,-0.00001697,0.00002660,-0.00000 893,-0.00002114,0.00004212,-0.00007969,0.00002248,0.00018539,-0.004421 32,0.00012324,-0.01425949,0.00113435,-0.00788990,-0.00173696,0.0010499 3,-0.00044941,-0.00001482,-0.00001642,0.00000545,0.00000174,-0.0000010 4,0.00000152,-0.27694891,-0.03764384,-0.12664742,0.00192330,-0.0009558 3,-0.00158501,0.00044040,0.00010946,-0.00087237,-0.00033361,0.00009422 ,0.00004993,0.00005546,-0.00007445,-0.00007607,-0.00004377,-0.00001950 ,0.00003309,0.00003400,0.00000155,-0.00003377,0.00000103,0.00000086,0. 00002095,-0.00000941,-0.00000170,-0.00000315,-0.00000250,0.00000127,-0 .00000220,-0.00000715,0.00000467,-0.00000385,0.00000228,-0.00000347,0. 00000318,-0.00000149,0.00000174,0.00000012,0.00000312,-0.00000160,0.00 000253,-0.00000025,0.00000154,-0.00000058,0.00000216,-0.00000385,0.000 00103,-0.00002517,-0.00005202,0.00002890,-0.00001748,0.00001429,-0.000 00687,-0.00002687,0.00001267,0.00001379,0.00001385,-0.00000064,-0.0000 1235,-0.00001245,-0.00000419,0.00001221,0.00003711,-0.00001082,0.00001 211,0.29052044,-0.00000015,0.00000282,0.00000004,-0.00001034,-0.000010 69,-0.00004972,0.00000582,0.00000041,-0.00000419,0.00000234,-0.0001192 9,-0.00006211,-0.00551238,-0.00018134,0.00334883,-0.01721715,-0.002159 11,-0.01401495,0.01868657,0.00279196,0.00705845,-0.00001180,-0.0000073 6,0.00000520,0.00000110,-0.00000062,0.00000075,-0.03591239,-0.05005955 ,-0.00612899,-0.00044315,-0.00042237,0.00595484,-0.00115104,0.00159037 ,-0.00028828,0.00020088,0.00014698,0.00011190,-0.00000959,0.00001908,0 .00000506,0.00000434,0.00000023,0.00000900,0.00002110,0.00000235,-0.00 001845,-0.00000244,-0.00000293,0.00000924,-0.00000504,0.00000155,-0.00 000172,-0.00000175,0.00000046,-0.00000109,-0.00000380,0.00000190,-0.00 000276,0.00000185,-0.00000039,0.00000189,-0.00000115,0.00000002,-0.000 00003,0.00000264,0.00000038,0.00000168,-0.00000088,-0.00000021,-0.0000 0026,0.00000193,-0.00000103,0.00000019,0.00001419,0.00000269,0.0000229 0,0.00000937,0.00000012,-0.00001776,-0.00000277,-0.00000006,0.00000585 ,-0.00000355,0.00000035,-0.00000551,0.00000676,0.00000951,-0.00001747, -0.00002939,0.00002089,0.00002853,0.04114143,0.04781579,0.00000224,0.0 0000257,0.00000053,0.00000818,-0.00000176,-0.00000093,0.00000449,-0.00 000044,0.00000026,-0.00005310,-0.00001857,-0.00004923,0.00182129,0.004 35645,0.00345483,0.01109475,-0.00179310,0.00507205,-0.01850515,-0.0050 3835,-0.01005390,0.00000266,0.00000770,-0.00000029,-0.00000045,0.00000 019,-0.00000046,-0.12852048,-0.00695754,-0.11236309,-0.00213953,0.0056 1370,-0.00146215,-0.00041506,0.00035724,0.00118045,0.00038164,0.000010 11,-0.00000641,-0.00003980,0.00007190,0.00005736,0.00002780,0.00001581 ,-0.00001906,-0.00000995,-0.00000531,0.00001171,-0.00000108,-0.0000025 4,-0.00000711,0.00000155,0.00000145,0.00000103,0.00000065,-0.00000025, 0.00000071,0.00000143,-0.00000264,0.00000039,0.00000004,0.00000250,-0. 00000080,0.00000012,-0.00000149,-0.00000033,-0.00000060,0.00000108,-0. 00000052,-0.00000031,-0.00000130,0.00000018,-0.00000011,0.00000231,-0. 00000010,0.00001860,0.00003330,-0.00003650,-0.00000516,-0.00001351,-0. 00000033,-0.00000391,0.00000240,0.00000510,-0.00000178,-0.00000242,0.0 0000055,0.00000327,0.00000061,0.00000608,-0.00001578,-0.00000664,-0.00 000402,0.13757140,0.00386791,0.11378210,0.00000255,-0.00000121,0.00000 047,-0.00035609,-0.00005109,0.00014430,-0.00010774,0.00003055,0.000061 55,-0.00004767,0.00007944,-0.00001063,0.00901568,-0.00396919,0.0104223 5,0.00137603,-0.00392252,0.00101019,-0.01282382,0.01065549,-0.01743225 ,0.00000850,0.00001087,-0.00000769,-0.00000098,0.00000072,-0.00000079, -0.00343021,-0.00396490,-0.00264370,-0.16224850,0.05381439,-0.13857505 ,0.00074805,0.00084583,0.00005320,0.00008274,-0.00008168,-0.00015959,- 0.00000577,0.00001540,-0.00000052,0.00000308,-0.00000414,-0.00001142,- 0.00001709,0.00000018,0.00002158,0.00000095,0.00000207,-0.00001116,0.0 0000505,0.00000160,0.00000236,0.00000142,-0.00000102,0.00000104,0.0000 0424,-0.00000244,0.00000253,-0.00000136,0.00000249,-0.00000167,0.00000 098,-0.00000073,-0.00000003,-0.00000201,0.00000065,-0.00000142,0.00000 040,0.00000090,0.00000042,-0.00000252,-0.00000082,-0.00000130,-0.00003 664,-0.00032662,-0.00010049,-0.00012040,0.00001852,0.00011401,0.000058 66,-0.00000474,-0.00004972,0.00003445,0.00004403,-0.00001261,-0.000013 31,0.00003213,-0.00005713,0.00019190,-0.00079695,0.00008720,0.00013686 ,0.00064899,-0.00111416,0.16781276,0.00000785,0.00000145,-0.00000652,- 0.00020667,-0.00023651,-0.00003175,-0.00025596,0.00009172,0.00016375,- 0.00007685,0.00009966,-0.00015209,0.01734647,-0.00466758,0.01462253,-0 .00295990,0.00001817,0.00427337,-0.00665589,0.00638095,-0.01372767,0.0 0001616,0.00001685,-0.00001459,-0.00000210,0.00000139,-0.00000203,-0.0 0516442,0.00144257,0.00173681,0.05123506,-0.07893237,0.08178950,0.0006 5438,-0.00024816,-0.00065225,0.00001292,-0.00038492,0.00034931,-0.0000 3359,-0.00002856,-0.00004124,0.00002627,0.00001073,-0.00000693,-0.0000 1413,0.00001951,0.00004024,0.00000020,0.00000301,-0.00002588,0.0000105 8,-0.00000208,-0.00000162,0.00000291,-0.00000201,0.00000282,0.00000904 ,-0.00000410,0.00000480,-0.00000374,0.00000216,-0.00000426,0.00000260, -0.00000070,0.00000026,-0.00000368,0.00000218,-0.00000282,0.00000054,- 0.00000137,0.00000061,-0.00000350,0.00000289,-0.00000088,0.00008612,-0 .00028358,0.00011564,0.00014972,-0.00001647,-0.00005761,0.00024923,-0. 00011597,-0.00008288,-0.00011983,0.00005820,0.00002111,0.00009625,0.00 005337,-0.00035855,-0.00037897,-0.00027707,0.00016124,-0.00023958,0.00 097624,-0.00035503,-0.05330358,0.07595120,0.00000016,-0.00000061,-0.00 000106,-0.00000073,-0.00000640,-0.00000807,-0.00004303,0.00001533,0.00 002805,0.00009958,-0.00011902,-0.00002966,-0.01044527,0.00181727,-0.00 987792,-0.00037686,0.00377405,0.00205802,0.00003577,-0.00246722,-0.000 42018,-0.00000466,-0.00000502,0.00000655,0.00000064,-0.00000041,0.0000 0045,-0.00124501,0.00254243,0.00311357,-0.13583555,0.08345729,-0.20342 740,-0.00072989,-0.00086722,-0.00058260,0.00002747,0.00025498,0.000291 54,-0.00000211,-0.00000343,-0.00002767,-0.00000740,-0.00000108,0.00000 865,0.00001419,0.00000726,-0.00001156,-0.00000132,0.00000078,0.0000043 2,-0.00000424,-0.00000349,-0.00000243,-0.00000093,0.00000049,-0.000000 86,-0.00000154,0.00000329,-0.00000149,0.00000002,-0.00000280,0.0000003 7,-0.00000015,0.00000124,0.00000029,0.00000100,-0.00000053,0.00000104, -0.00000030,-0.00000015,-0.00000023,0.00000118,-0.00000111,0.00000029, -0.00003017,-0.00037759,-0.00023791,-0.00017468,-0.00002890,0.00019076 ,0.00000832,0.00008807,-0.00010784,0.00015839,-0.00001063,-0.00004357, -0.00010319,0.00001725,0.00001009,-0.00008936,-0.00027110,0.00004861,- 0.00021959,0.00023900,0.00044731,0.14839919,-0.08784913,0.20836278,0.0 0158519,-0.00023544,-0.00110328,-0.00011903,-0.00008600,0.00023599,0.0 0011535,-0.00001739,-0.00008083,-0.06024690,-0.04140884,0.09977218,0.0 0001318,-0.00051034,0.00017932,0.00010979,0.00033226,0.00007885,-0.000 00954,0.00001909,-0.00007389,-0.00122770,0.00303233,-0.00534545,-0.000 15078,0.00009735,-0.00013332,-0.00006630,-0.00002160,0.00002401,-0.000 03869,0.00003992,-0.00007161,-0.00023183,0.00049886,-0.00022770,0.0032 1385,0.01974714,-0.03396715,-0.00048365,0.00047573,-0.00152881,-0.0003 5826,-0.00062938,-0.00009366,-0.01021121,0.00156551,0.00005009,0.00140 819,0.00016572,-0.00207658,0.00269375,-0.00118075,0.00385249,0.0002117 7,-0.00013659,0.00018737,0.00052875,-0.00022585,0.00027559,-0.00029340 ,0.00017741,-0.00020721,0.00011026,-0.00005603,-0.00002220,-0.00022159 ,0.00015091,-0.00022103,0.00004507,-0.00004364,0.00012208,-0.00030687, 0.00015577,-0.00030830,-0.00615125,0.00418496,-0.00132710,-0.00057397, 0.00003603,0.00105716,0.00022646,0.00003083,-0.00003022,0.00002811,-0. 00006920,0.00009525,-0.00058536,0.00030630,-0.00003066,0.00120288,0.00 014378,-0.00180628,0.00000059,0.00000227,0.00000304,-0.00000070,-0.000 01283,-0.00000281,0.06836613,0.00188959,-0.00013473,-0.00074492,-0.000 36350,0.00010925,0.00006087,0.00035431,-0.00009310,-0.00027778,-0.0190 7684,-0.11363027,0.17067160,0.00025398,-0.00053505,0.00030239,-0.00009 859,0.00070981,-0.00015355,0.00047672,0.00029987,-0.00013184,0.0013277 4,-0.00272154,-0.00275183,-0.00010397,0.00006740,-0.00008651,-0.000067 20,0.00012861,-0.00005547,-0.00016947,-0.00042113,0.00026673,-0.001017 87,-0.00077512,0.00059703,0.00257264,-0.01628086,0.02144985,-0.0005156 6,0.00205077,-0.00053544,-0.00032114,0.00009635,0.00014019,-0.00191004 ,0.00264655,-0.00210621,0.00089955,0.00012699,-0.00068110,0.00126824,- 0.00124621,0.00225785,0.00014168,-0.00009460,0.00009182,0.00019321,-0. 00013820,0.00000675,-0.00012492,0.00004334,-0.00008322,0.00004764,0.00 000957,-0.00005840,-0.00014357,0.00007926,-0.00016497,0.00016319,-0.00 001536,-0.00008222,-0.00033718,0.00013735,0.00028221,0.00102733,0.0000 1389,-0.00124661,0.00021717,0.00038958,-0.00108271,-0.00063923,0.00029 744,0.00043372,0.00008486,0.00002513,-0.00026260,-0.00012371,0.0000539 9,-0.00005107,0.00058943,0.00021768,0.00001702,0.00003135,0.00004109,0 .00000660,-0.00001549,-0.00001555,0.00001243,0.01333776,0.12999001,-0. 00265331,0.00085865,0.00159024,0.00021400,-0.00010786,-0.00003160,-0.0 0033916,0.00010765,0.00028131,0.06545769,0.18424953,-0.32920425,0.0000 2786,-0.00013141,-0.00031072,0.00031017,-0.00023406,0.00021268,-0.0004 0110,-0.00010199,-0.00005425,-0.00511750,-0.00302019,-0.00091554,0.000 16454,-0.00010976,0.00013737,-0.00014731,-0.00015966,0.00006377,0.0003 0162,0.00049859,-0.00027380,0.00172971,-0.00077774,0.00170392,-0.00721 496,0.00738335,-0.00976011,0.00155641,-0.00111109,0.00019070,-0.000208 48,0.00042864,-0.00086472,0.00532043,-0.00288888,0.00652539,-0.0017580 0,0.00027201,0.00094173,-0.00095006,0.00113737,-0.00497381,-0.00022975 ,0.00015101,-0.00015880,-0.00034672,0.00008004,-0.00010202,0.00020953, -0.00011866,0.00009076,-0.00003953,0.00001302,0.00008760,0.00020449,-0 .00012414,0.00028447,-0.00020169,0.00004645,0.00000439,0.00040935,-0.0 0025763,-0.00017269,0.00031323,0.00015248,0.00024401,0.00006954,-0.000 02458,0.00019427,0.00034563,-0.00005300,-0.00030191,-0.00006493,-0.000 01843,0.00013279,0.00015933,-0.00012989,0.00006376,-0.00032562,0.00040 124,0.00028419,-0.00001709,-0.00002366,-0.00000151,0.00001324,0.000034 57,-0.00001500,-0.05761797,-0.18604966,0.33593241,0.00120957,-0.000020 46,0.00029984,0.00107469,0.00144484,-0.00210145,0.00010553,-0.00005001 ,-0.00006301,-0.00718299,-0.00227303,-0.00000163,0.00029279,-0.0000974 1,0.00027050,0.00010612,0.00005095,-0.00007736,0.00004044,0.00002632,0 .00003035,0.00051051,0.00016605,0.00086789,0.00000421,-0.00000224,0.00 000407,0.00006961,0.00000962,0.00002574,-0.00004558,-0.00005448,0.0000 5810,0.00015662,0.00059866,-0.00029011,-0.01921014,0.01585182,-0.00581 698,-0.21322733,0.12011717,-0.04237090,0.00250722,-0.00144157,0.000824 43,0.00276388,-0.00301975,0.00083868,-0.00059099,-0.00016328,-0.000075 66,0.00054249,-0.00000130,0.00031144,-0.00000702,0.00000158,-0.0000076 6,-0.00004368,0.00006562,0.00009780,0.00001782,-0.00002905,0.00001225, -0.00001712,0.00000460,0.00000365,0.00001238,-0.00000169,0.00000030,-0 .00000111,-0.00000374,-0.00000181,-0.00000105,0.00000896,0.00000221,0. 00080535,0.00007221,-0.00042443,-0.00009750,0.00012347,0.00020386,-0.0 0006468,0.00004237,-0.00013488,0.00012696,-0.00003219,0.00001241,0.000 08608,-0.00013337,0.00000299,-0.00157606,0.00015424,0.00159537,0.00000 980,0.00000997,-0.00000620,-0.00000896,-0.00001425,0.00000142,0.000461 79,-0.00050991,0.00126486,0.22948225,-0.00031633,0.00048803,0.00009807 ,0.00082280,-0.00312162,0.00171945,0.00011021,-0.00004545,-0.00006915, -0.00600650,-0.00050066,-0.00009593,0.00027209,0.00027407,0.00006511,- 0.00001029,0.00002302,-0.00002480,0.00007499,0.00002484,0.00002955,-0. 00017036,0.00006574,0.00159851,0.00000148,-0.00000117,0.00000134,0.000 03967,0.00003258,-0.00001976,-0.00005230,-0.00007011,0.00007070,-0.000 20661,-0.00027857,-0.00034094,-0.01133389,0.01080904,-0.00441647,0.121 48408,-0.13707237,0.03540601,0.02027886,-0.01817949,0.00257656,0.00660 310,-0.00547615,0.00101372,0.00035540,-0.00022067,0.00018841,0.0002430 5,0.00041185,-0.00005889,-0.00000329,-0.00000310,-0.00000203,-0.000101 61,-0.00002298,0.00010681,0.00002675,-0.00002041,0.00000695,-0.0000064 8,-0.00000318,0.00001495,0.00000509,0.00001311,0.00000074,-0.00000071, -0.00000689,0.00000482,-0.00000028,0.00001983,-0.00001585,0.00060609,0 .00038078,-0.00026794,0.00000721,0.00002539,0.00004349,-0.00007674,0.0 0001890,-0.00002309,0.00004082,-0.00002130,-0.00003281,0.00016933,-0.0 0009195,-0.00005865,-0.00139541,0.00043182,0.00112751,0.00000845,0.000 00010,-0.00000606,-0.00000569,-0.00001137,-0.00000114,0.00001674,-0.00 048339,0.00064716,-0.12935765,0.15423621,0.00038622,0.00006124,-0.0001 2508,-0.00090788,0.00188828,-0.00076232,-0.00013732,0.00005506,0.00007 906,0.00222109,0.00031695,0.00092790,0.00014943,0.00004191,-0.00005028 ,-0.00002884,0.00001847,-0.00005152,0.00006263,0.00002548,0.00000512,0 .00164943,0.00246043,-0.00604109,-0.00001320,0.00000922,-0.00001176,0. 00001270,0.00003069,-0.00000632,-0.00001796,-0.00006176,0.00006134,-0. 00061170,-0.00027039,-0.00005458,0.00295813,-0.00383853,0.00038194,-0. 04008488,0.03325089,-0.05906121,0.01693216,-0.01423886,0.00323108,-0.0 2794726,0.01900139,-0.00881237,-0.00030714,0.00007645,-0.00023316,-0.0 0122636,0.00011174,-0.00006259,0.00001587,-0.00001325,0.00001325,0.000 30013,-0.00007822,-0.00046371,-0.00013600,0.00008739,-0.00003953,0.000 03623,0.00000117,-0.00005686,-0.00001218,0.00000722,-0.00000815,0.0000 0152,0.00000817,-0.00000010,0.00000032,-0.00000817,0.00002943,-0.00003 034,-0.00026279,0.00031459,-0.00004435,0.00002265,-0.00009022,0.000123 67,-0.00006004,0.00005130,-0.00009433,0.00003675,0.00001630,-0.0001046 8,0.00005438,0.00000374,0.00170249,-0.00001532,-0.00125270,0.00000227, 0.00000624,-0.00000020,0.00000201,0.00000727,0.00000141,0.00038642,0.0 0018437,-0.00047904,0.04501632,-0.03638704,0.07302570,0.00788980,0.001 58797,-0.01340065,-0.00001459,0.00002501,0.00000087,0.00002258,-0.0000 0621,-0.00001900,-0.00001572,-0.00029776,0.00036272,0.00001358,0.00002 946,0.00001094,-0.00000746,0.00000214,-0.00000621,0.00001642,0.0000044 4,0.00000664,-0.00380845,0.00180980,0.00413747,0.00003645,-0.00003057, 0.00004750,0.00000912,0.00000776,-0.00000499,-0.00001022,-0.00001605,0 .00001002,0.00000386,-0.00006954,-0.00004288,-0.00033611,0.00011871,-0 .00059485,0.00160962,0.00033701,0.00008599,0.00003115,0.00006121,0.000 05453,-0.00451698,0.00324984,-0.00451017,-0.12801561,-0.01764941,0.135 96229,-0.00054060,-0.00745833,0.02044846,-0.00000507,0.00002834,-0.000 07053,0.00043596,-0.00091535,-0.00033808,-0.00065551,0.00027776,0.0003 3964,0.00028823,-0.00013490,-0.00025805,0.00003976,-0.00004878,0.00009 873,0.00007998,0.00004054,-0.00006998,0.00005201,0.00000423,0.00000684 ,0.00016069,0.00006019,0.00007242,-0.00001381,0.00002292,-0.00003273,- 0.00002493,-0.00000590,-0.00000091,0.00001440,-0.00000127,-0.00001474, -0.00000660,-0.00000281,0.00000856,0.00002363,-0.00002129,-0.00000808, 0.00000094,0.00000040,-0.00000054,-0.00000093,-0.00000186,0.00000052,0 .00032462,0.00028436,-0.00031253,0.00007424,-0.00012189,0.00018456,0.1 2721705,-0.00604208,-0.00311759,0.00676401,-0.00002064,-0.00000870,0.0 0003150,0.00000478,-0.00000070,-0.00000536,-0.00001640,0.00015244,-0.0 0028903,-0.00000811,-0.00001170,0.00002508,-0.00000041,0.00000079,0.00 000346,-0.00000388,-0.00000145,0.00000250,0.00347013,0.00560918,0.0006 4616,-0.00004232,0.00000250,-0.00003659,-0.00000120,-0.00000352,-0.000 00054,-0.00000290,0.00000229,-0.00000615,-0.00001006,-0.00000871,-0.00 008379,0.00016515,0.00012161,-0.00028437,0.00015674,0.00192923,0.00078 422,-0.00014412,-0.00035147,0.00049807,0.00191252,-0.00066796,0.001948 37,-0.01876980,-0.03577272,0.05002350,0.00140848,0.00201545,-0.0069554 3,0.00008209,0.00004947,0.00006999,-0.00141786,-0.00210938,-0.00089357 ,0.00015456,0.00000288,0.00005197,0.00004115,-0.00044862,0.00002855,-0 .00015415,0.00008302,0.00010008,0.00003233,0.00020502,-0.00013747,0.00 022214,-0.00012679,0.00004748,0.00005789,0.00002216,0.00002613,0.00000 617,0.00001138,-0.00003319,-0.00000846,-0.00000776,0.00000162,0.000001 35,-0.00000119,-0.00000618,-0.00000558,0.00000327,0.00000233,0.0000339 1,-0.00000635,-0.00003565,-0.00000060,0.00000045,0.00000066,-0.0000003 1,-0.00000018,0.00000005,-0.00022154,-0.00000866,0.00027212,-0.0001307 7,-0.00001157,-0.00010306,0.01856524,0.03186370,0.00729228,0.00057147, -0.01044271,-0.00001859,0.00002585,-0.00000009,0.00002725,-0.00000798, -0.00002266,0.00005419,0.00006916,-0.00007113,0.00001342,0.00002727,0. 00001355,-0.00001231,0.00001050,-0.00001019,0.00002253,0.00000737,0.00 000574,0.00063741,0.00173378,0.00190684,-0.00003920,0.00001626,-0.0000 3804,0.00000939,0.00001006,-0.00000646,-0.00001342,-0.00002319,0.00001 494,-0.00001895,-0.00005643,-0.00004806,-0.00005940,-0.00009712,-0.000 37751,0.00092281,0.00067427,0.00023531,0.00001820,-0.00000692,0.000143 37,-0.00213578,0.00134320,-0.00137093,0.13752229,0.04896005,-0.2700659 3,-0.00128105,-0.00030565,0.00162220,0.00006494,-0.00000420,0.00006805 ,-0.00007998,-0.00076643,-0.00104367,-0.00078047,0.00030192,-0.0003823 4,0.00005791,-0.00020974,0.00009224,-0.00015189,0.00009539,0.00003066, 0.00004207,0.00006372,-0.00015232,0.00022018,-0.00011895,0.00008047,0. 00010139,0.00004652,0.00005141,-0.00000848,0.00002464,-0.00003809,-0.0 0003338,-0.00000017,0.00000722,0.00001207,-0.00000126,-0.00001586,-0.0 0000886,0.00000301,0.00000474,0.00003119,-0.00002553,-0.00001201,0.000 00125,0.00000067,-0.00000037,-0.00000098,-0.00000196,0.00000060,-0.000 11586,-0.00002237,0.00010521,0.00005685,-0.00011572,0.00009940,-0.1410 3065,-0.05267970,0.27998423,0.00018845,-0.00018650,0.00006662,0.000000 75,-0.00000294,0.00000220,-0.00000301,0.00000081,0.00000246,-0.0000150 2,-0.00002389,0.00002921,-0.00000185,-0.00000512,0.00000131,0.00000217 ,-0.00000161,0.00000265,-0.00000475,-0.00000189,-0.00000100,0.00014219 ,-0.00032287,0.00042231,-0.00021857,0.00004729,-0.00034057,-0.00000170 ,-0.00000233,0.00000090,0.00000177,0.00000476,-0.00000283,0.00000254,0 .00000199,-0.00000145,0.00000319,0.00002330,-0.00001735,0.00004814,0.0 0004039,0.00002619,-0.00000405,-0.00001865,0.00001305,-0.00012697,0.00 006331,-0.00012036,-0.00031543,0.00016129,-0.00078242,-0.00127348,-0.0 0076902,-0.00100701,-0.00041036,0.00043082,0.00065661,-0.00067073,0.00 187701,0.00098691,-0.25601894,0.09193007,0.09617824,-0.01423190,0.0071 0390,0.00935043,0.00084042,0.00387324,-0.00257454,0.00015164,-0.000601 56,-0.00024919,0.00226144,0.00193318,0.00100913,0.00000044,-0.00000020 ,-0.00000278,0.00000077,-0.00000108,0.00000231,0.00000349,-0.00000151, -0.00000201,-0.00000120,0.00000057,0.00000186,0.00000100,-0.00000083,- 0.00000039,-0.00000138,0.00000131,-0.00000052,-0.00000040,-0.00000012, 0.00000016,0.00000020,0.00000043,0.00000008,0.00003376,0.00002768,-0.0 0004330,-0.00000481,-0.00000002,0.00000763,-0.00046678,0.00064190,-0.0 0132530,0.27050733,-0.00002496,-0.00019429,-0.00004422,-0.00000107,0.0 0000310,-0.00000143,0.00000348,-0.00000124,-0.00000282,0.00001423,0.00 000402,-0.00001096,0.00000279,0.00000357,-0.00000263,-0.00000191,0.000 00308,-0.00000057,0.00000407,0.00000212,0.00000025,0.00001101,-0.00010 454,0.00006939,0.00002424,-0.00026223,0.00020524,0.00000106,0.00000095 ,-0.00000055,-0.00000217,-0.00000381,0.00000331,-0.00000331,-0.0000076 3,0.00000199,-0.00001590,-0.00000363,-0.00001327,0.00001666,0.00004299 ,0.00003238,-0.00000004,0.00001502,-0.00000267,-0.00008667,0.00003723, -0.00003636,0.00034498,0.00006495,0.00004084,-0.00166701,-0.00225096,- 0.00061794,0.00062769,0.00033423,-0.00035693,-0.00262566,0.00430696,0. 00202422,0.09211393,-0.07701518,-0.03633243,0.01214776,-0.00087391,-0. 00595021,0.00387574,0.00510155,0.00278733,-0.00047608,-0.00099677,0.00 024121,0.00178537,0.00530641,0.00177108,0.00000630,0.00000274,0.000005 60,-0.00000016,0.00000577,-0.00000250,-0.00000463,-0.00000090,0.000000 65,0.00000176,0.00000039,-0.00000154,-0.00000141,0.00000006,0.00000141 ,0.00000316,-0.00000239,-0.00000180,0.00000021,0.00000013,-0.00000014, 0.00000004,-0.00000030,0.00000004,-0.00001805,-0.00000626,0.00001171,- 0.00000020,0.00000158,-0.00000696,0.00040204,0.00054047,0.00050806,-0. 10374864,0.06981121,-0.00022761,0.00012671,0.00005971,0.00000236,-0.00 000707,0.00000433,-0.00000805,0.00000251,0.00000650,-0.00003892,-0.000 01450,0.00002395,-0.00000531,-0.00001200,0.00000201,0.00000470,-0.0000 0427,0.00000398,-0.00000989,-0.00000458,-0.00000233,-0.00002048,0.0000 0450,0.00027171,-0.00005205,0.00005393,-0.00035807,-0.00000347,-0.0000 0398,0.00000306,0.00000352,0.00001074,-0.00000670,0.00000582,0.0000114 0,-0.00000045,0.00004277,0.00001694,0.00002531,-0.00005418,0.00002333, -0.00002364,-0.00000616,-0.00004609,0.00002561,-0.00009880,-0.00004597 ,0.00021292,-0.00002817,0.00020734,-0.00078695,0.00021659,-0.00091917, 0.00079330,-0.00081998,0.00039017,0.00061663,0.02646392,-0.01126885,-0 .00642159,0.09697059,-0.03633096,-0.10265697,-0.01821378,0.00777431,0. 01048617,-0.00235597,0.00280250,-0.00135058,-0.00050132,0.00017131,-0. 00080506,0.00024869,0.00209591,-0.00536304,-0.00001632,-0.00000658,-0. 00001278,0.00000291,-0.00000576,0.00000756,0.00000906,-0.00000114,-0.0 0000307,-0.00000386,0.00000042,0.00000414,0.00000287,-0.00000086,-0.00 000202,-0.00000496,0.00000488,0.00000057,-0.00000055,-0.00000036,0.000 00010,0.00000017,0.00000071,-0.00000005,0.00005608,-0.00000280,-0.0000 1188,-0.00000178,-0.00000114,-0.00000246,-0.00108724,0.00012657,-0.000 37784,-0.10181123,0.03655336,0.10511596,-0.00004819,0.00002831,-0.0000 2971,-0.00000051,0.00000284,-0.00000181,0.00000269,-0.00000075,-0.0000 0211,0.00001288,0.00001284,-0.00001858,0.00000143,0.00000343,-0.000000 52,-0.00000147,0.00000114,-0.00000168,0.00000298,0.00000146,0.00000046 ,-0.00030435,0.00007115,-0.00034873,-0.00002576,0.00032741,-0.00020193 ,0.00000112,0.00000124,-0.00000060,-0.00000119,-0.00000327,0.00000220, -0.00000270,-0.00000290,-0.00000022,-0.00000756,-0.00001057,-0.0000003 9,-0.00002299,0.00002513,0.00000528,0.00000307,0.00000909,0.00000108,0 .00005484,0.00001540,-0.00007613,-0.00000709,0.00002600,0.00004010,0.0 0070949,-0.00012866,-0.00063503,-0.00000511,-0.00212396,0.00076835,-0. 00126171,0.00473755,-0.00179258,0.00788908,0.00232919,-0.02176741,-0.0 6539565,0.00330422,0.05512940,-0.00185160,-0.00260653,0.02639266,-0.00 335268,0.00441738,0.00111686,-0.00072832,-0.00010963,-0.00033463,0.000 00342,0.00000189,0.00000327,-0.00000087,0.00000129,-0.00000242,-0.0000 0296,0.00000070,0.00000136,0.00000128,-0.00000005,-0.00000149,-0.00000 100,0.00000018,0.00000037,0.00000089,-0.00000148,0.00000017,0.00000017 ,0.00000013,-0.00000002,-0.00000012,-0.00000029,0.00000005,-0.00002526 ,-0.00001462,0.00002343,0.00000343,0.00000341,-0.00001285,-0.00000434, -0.00001135,-0.00000621,-0.00004294,-0.00223221,-0.00001568,0.06443575 ,0.00006312,-0.00000502,0.00001169,0.00000063,-0.00000194,0.00000132,- 0.00000204,0.00000069,0.00000166,-0.00000917,-0.00000955,0.00001267,-0 .00000136,-0.00000248,0.00000067,0.00000135,-0.00000150,0.00000095,-0. 00000292,-0.00000106,-0.00000087,0.00012968,-0.00034379,0.00011127,0.0 0021253,0.00044421,0.00013482,-0.00000084,-0.00000122,0.00000082,0.000 00108,0.00000285,-0.00000175,0.00000178,0.00000273,-0.00000069,0.00000 616,0.00001019,-0.00000375,0.00002220,0.00001582,0.00000022,0.00000068 ,-0.00001146,0.00001059,-0.00010439,-0.00000994,0.00004533,-0.00000668 ,0.00001991,-0.00002377,-0.00051529,0.00025321,0.00042427,-0.00178609, -0.00271494,-0.00109958,0.00489597,0.00498846,0.00245849,-0.00270929,0 .00312129,0.01374644,0.00333024,-0.04459031,0.02805134,0.00231234,0.00 401045,-0.01102159,0.00418119,0.00405137,0.00021073,-0.00001543,-0.001 07800,-0.00009602,-0.00000103,-0.00000166,-0.00000283,0.00000032,-0.00 000250,0.00000170,0.00000249,-0.00000003,-0.00000074,-0.00000080,0.000 00002,0.00000083,0.00000104,-0.00000018,-0.00000055,-0.00000227,0.0000 0108,0.00000048,-0.00000026,-0.00000013,0.00000013,0.00000004,0.000000 20,0.,0.00001864,0.00001063,-0.00002118,0.00000205,0.00000021,0.000006 89,-0.00000453,-0.00001987,-0.00001579,-0.00222201,-0.00329809,-0.0009 6931,-0.00764519,0.03533123,-0.00004462,0.00006349,-0.00011061,-0.0000 0140,0.00000471,-0.00000309,0.00000512,-0.00000154,-0.00000419,0.00002 176,0.00002162,-0.00002932,0.00000326,0.00000672,-0.00000121,-0.000002 94,0.00000291,-0.00000298,0.00000626,0.00000313,0.00000126,-0.00026023 ,0.00010204,-0.00022333,0.00038282,-0.00014190,0.00030144,0.00000184,0 .00000256,-0.00000154,-0.00000233,-0.00000690,0.00000414,-0.00000486,- 0.00000622,-0.00000009,-0.00001533,-0.00001769,-0.00000272,-0.00002071 ,0.00000589,0.00001491,0.00000587,0.00002111,-0.00000810,-0.00001268,0 .00003930,-0.00007768,0.00001532,0.00000112,0.00001191,0.00061358,-0.0 0018399,-0.00033472,-0.00081310,-0.00030886,0.00001354,-0.00205866,0.0 0240202,0.00046314,0.00525648,0.00063839,-0.01294770,0.05604999,0.0277 2300,-0.32922383,-0.00078435,0.00202858,-0.00577517,0.00204955,-0.0001 1774,0.00133873,-0.00043886,-0.00008788,0.00047210,0.00000640,0.000004 30,0.00000703,-0.00000191,0.00000261,-0.00000463,-0.00000584,0.0000015 4,0.00000273,0.00000232,-0.00000031,-0.00000288,-0.00000204,0.00000066 ,0.00000117,0.00000316,-0.00000301,-0.00000048,0.00000043,0.00000018,- 0.00000013,-0.00000025,-0.00000050,0.00000014,-0.00004064,-0.00002745, 0.00004234,0.00000295,0.00000243,-0.00001198,0.00001434,-0.00001137,-0 .00000916,-0.00038409,-0.00082808,0.00075553,-0.05947342,-0.03136873,0 .34574502,-0.00009092,0.00006074,-0.00008638,-0.00000120,0.00000391,-0 .00000285,0.00000505,-0.00000169,-0.00000402,0.00002383,0.00002088,-0. 00002870,0.00000261,0.00000703,-0.00000136,-0.00000247,0.00000187,-0.0 0000291,0.00000606,0.00000300,0.00000124,-0.00000990,0.00005823,-0.000 05748,0.00039106,0.00004260,0.00031013,0.00000222,0.00000254,-0.000001 66,-0.00000223,-0.00000674,0.00000405,-0.00000452,-0.00000690,0.000001 05,-0.00001489,-0.00001616,-0.00000292,-0.00000511,-0.00000907,0.00001 485,0.00000385,0.00002279,-0.00001126,-0.00002070,0.00002196,-0.000015 13,-0.00011499,0.00003833,-0.00022220,-0.00049451,0.00000281,0.0008352 8,-0.00047334,-0.00154259,-0.00083504,0.00071899,0.00390765,-0.0024312 8,0.00008697,-0.00047309,-0.00062058,0.00246312,0.00168881,0.00102473, -0.00046269,0.00195126,-0.00089081,-0.26372503,0.09204127,0.09446598,- 0.01254174,0.00653059,0.00916913,0.00000574,0.00000352,0.00000668,-0.0 0000211,0.00000354,-0.00000458,-0.00000549,0.00000122,0.00000191,0.000 00226,0.00000028,-0.00000228,-0.00000243,-0.00000009,0.00000072,0.0000 0388,-0.00000231,-0.00000040,0.00000046,0.00000040,-0.00000007,-0.0000 0023,-0.00000035,0.00000029,-0.00004323,-0.00002652,0.00004271,0.00000 089,0.00000139,-0.00000634,0.00000543,0.00000089,0.00000696,-0.0002369 2,-0.00034771,-0.00000384,0.00002466,0.00024268,-0.00003730,0.27450585 ,0.00009093,-0.00002278,0.00010260,0.00000084,-0.00000263,0.00000186,- 0.00000321,0.00000105,0.00000257,-0.00001462,-0.00001393,0.00002027,-0 .00000202,-0.00000352,0.00000057,0.00000168,-0.00000176,0.00000194,-0. 00000458,-0.00000134,-0.00000125,0.00003661,-0.00001481,0.00010822,0.0 0017280,0.00050134,0.00000208,-0.00000099,-0.00000249,0.00000138,0.000 00135,0.00000450,-0.00000300,0.00000395,0.00000437,0.00000078,0.000007 05,0.00001206,0.00000068,0.00000420,0.00000704,-0.00000704,-0.00000374 ,-0.00001338,0.00000587,0.00002580,-0.00000963,-0.00001357,-0.00001233 ,-0.00018335,0.00006173,0.00038940,-0.00011324,-0.00055916,-0.00187373 ,-0.00281687,-0.00056384,0.00385753,0.00528308,0.00296808,-0.00050248, -0.00090539,0.00021376,0.00193004,0.00499783,0.00177412,-0.00336550,0. 00428395,0.00266926,0.09221691,-0.07614217,-0.03439776,0.01172387,-0.0 0017479,-0.00578277,-0.00000395,-0.00000281,-0.00000366,0.00000118,-0. 00000191,0.00000229,0.00000383,-0.00000113,-0.00000203,-0.00000132,0.0 0000057,0.00000259,0.00000068,0.00000017,-0.00000113,-0.00000124,0.000 00040,0.00000007,-0.00000042,-0.00000015,0.00000014,0.00000024,0.00000 031,-0.00000009,0.00002406,0.00002419,-0.00003336,-0.00000044,0.000000 26,0.00000345,-0.00000836,0.00000406,-0.00000063,-0.00034590,-0.000748 72,-0.00019364,-0.00003395,0.00048927,0.00017275,-0.10209640,0.0688291 1,-0.00008165,0.00000844,-0.00001077,-0.00000038,0.00000132,-0.0000010 5,0.00000183,-0.00000048,-0.00000139,0.00001067,0.00000732,-0.00001038 ,0.00000084,0.00000257,-0.00000050,-0.00000052,0.00000025,-0.00000121, 0.00000188,0.00000098,0.00000041,0.00004375,-0.00001412,-0.00002788,-0 .00026220,0.00026877,-0.00012936,0.00000072,0.00000087,-0.00000043,-0. 00000064,-0.00000208,0.00000117,-0.00000153,-0.00000193,0.00000025,-0. 00000572,-0.00000560,0.,-0.00000360,-0.00000268,0.00000547,0.00000094, 0.00000842,-0.00000388,0.00003489,0.00000943,-0.00001096,-0.00016875,0 .00009767,-0.00021702,-0.00061857,0.00013667,0.00071833,0.00084596,-0. 00135226,0.00082865,-0.00230006,0.00297607,-0.00178911,-0.00051190,0.0 0012714,-0.00051092,0.00012089,0.00218329,-0.00522763,0.02609269,-0.01 068570,-0.00745811,0.09335447,-0.03370831,-0.09903721,-0.01763024,0.00 738322,0.01101586,0.00000249,0.00000157,0.00000244,-0.00000087,0.00000 118,-0.00000190,-0.00000198,0.00000049,0.00000045,0.00000068,0.0000000 8,-0.00000090,-0.00000056,0.00000001,0.00000035,0.00000064,-0.00000079 ,-0.00000005,0.00000009,0.00000019,0.,-0.00000010,-0.00000015,0.000000 03,-0.00001822,-0.00000722,0.00001015,0.00000023,0.00000066,-0.0000028 7,-0.00000157,0.00000222,0.00001113,-0.00002543,-0.00019078,0.00009477 ,0.00130825,-0.00048267,-0.00028688,-0.10024755,0.03427648,0.10129637, 0.00062741,0.00000624,-0.00013990,0.00000829,-0.00001301,0.00000577,-0 .00001960,0.00000618,0.00001569,-0.00003520,-0.00016761,0.00018867,-0. 00000686,-0.00001871,0.00000258,0.00001010,-0.00001243,0.00000826,-0.0 0002174,-0.00000967,-0.00000397,-0.00009110,-0.00031119,0.00050071,-0. 00038023,0.00007541,-0.00000915,-0.00000882,-0.00000732,0.00000571,0.0 0000822,0.00002381,-0.00001434,0.00002873,0.00001260,0.00000133,-0.000 05098,0.00011064,-0.00002747,0.00000589,0.00003465,-0.00000773,-0.0000 0824,-0.00006226,0.00002084,-0.00054772,0.00021764,-0.00074520,0.00007 290,0.00002234,-0.00004439,-0.00015925,-0.00170494,0.00067349,0.000538 23,0.00024714,-0.00100092,-0.00080657,-0.00279177,0.02642353,-0.003307 19,0.00446747,0.00148864,-0.00105783,-0.00001292,-0.00030011,-0.000790 09,0.00446654,-0.00203986,0.00721293,0.00247383,-0.02205367,-0.0653006 6,0.00231562,0.05670510,0.00000553,-0.00002273,-0.00001429,0.00000396, -0.00001356,0.00001465,0.00002384,-0.00000424,-0.00001151,-0.00000708, 0.00000050,0.00000934,0.00000893,-0.00000446,-0.00000138,-0.00001947,0 .00001247,0.00001027,-0.00000148,-0.00000121,0.00000041,0.00000111,0.0 0000167,-0.00000071,0.00012415,0.00041465,-0.00040145,0.00000575,-0.00 000897,0.00002365,0.00005835,-0.00005454,-0.00002397,-0.00014099,-0.00 013004,0.00135639,-0.00005098,-0.00039635,-0.00003369,0.00000447,-0.00 221971,0.00006161,0.06404624,-0.00016944,0.00012644,0.00023635,-0.0000 1074,0.00001186,-0.00000283,0.00001909,-0.00000584,-0.00001500,-0.0000 9075,0.00020739,-0.00017566,0.00001382,0.00000996,0.00000186,-0.000009 76,0.00001488,-0.00001249,0.00002195,0.00001037,0.00000185,0.00067610, -0.00013158,-0.00017960,0.00011708,-0.00028118,-0.00001781,-0.00000091 ,0.00001023,-0.00000286,-0.00001158,-0.00002369,0.00001553,-0.00003106 ,-0.00001295,-0.00000440,0.00015005,-0.00013203,0.00002186,0.00000004, 0.00002476,0.00001598,0.00000405,0.00004479,-0.00000414,0.00007010,-0. 00026220,0.00028217,-0.00043716,0.00025784,0.00000207,-0.00102100,-0.0 0272005,-0.00050403,-0.00001248,0.00049979,0.00070226,0.00162527,0.004 99134,-0.01086764,0.00443110,0.00412420,0.00034474,-0.00016916,-0.0010 6863,-0.00020464,0.00449719,0.00488848,0.00221560,-0.00254457,0.002209 21,0.01404292,0.00221243,-0.04375249,0.02681444,-0.00002288,0.00002602 ,0.00001226,-0.00000901,0.00000340,-0.00001455,-0.00002063,0.00000896, 0.00001328,0.00000691,0.00000169,-0.00000862,-0.00001462,0.00000086,0. 00000024,0.00003117,-0.00000750,-0.00001384,0.00000152,0.00000075,-0.0 0000092,-0.00000039,-0.00000150,0.00000022,0.00017743,-0.00071799,0.00 073460,-0.00000732,-0.00000019,-0.00001958,-0.00007093,-0.00008359,-0. 00003000,0.00008351,0.00018964,-0.00056321,-0.00039092,-0.00066803,-0. 00012658,-0.00211893,-0.00327311,-0.00103611,-0.00696046,0.03547878,-0 .00022326,0.00003123,0.00004787,0.00000391,-0.00000294,-0.00000156,-0. 00000503,0.00000082,0.00000371,0.00008097,-0.00008115,0.00005084,-0.00 000160,0.00000087,-0.00000174,0.00000281,-0.00000528,0.00000390,-0.000 00520,-0.00000182,-0.00000136,-0.00192170,0.00115394,-0.00015294,-0.00 022575,0.00009196,-0.00010812,-0.00000069,-0.00000360,0.00000105,0.000 00293,0.00000599,-0.00000394,0.00001440,-0.00000442,0.00000792,-0.0001 0596,0.00003645,-0.00000039,0.00001545,0.00003555,0.00000442,0.0000006 8,-0.00000344,0.00000223,-0.00005594,-0.00012709,0.00026522,0.00018558 ,0.00001250,-0.00001868,-0.00064180,0.00009087,-0.00122974,0.00036031, 0.00001515,-0.00045935,0.00151685,0.00139208,-0.00712318,0.00201907,0. 00007431,0.00109651,-0.00012681,-0.00027234,0.00046584,-0.00192778,0.0 0228447,0.00067721,0.00472083,0.00090088,-0.01296347,0.05764033,0.0264 0854,-0.32916701,0.00002049,-0.00001517,0.00000031,0.00000069,-0.00000 258,0.00000296,0.00000753,0.00000040,-0.00000348,-0.00000158,-0.000001 11,0.00000169,0.00000388,-0.00000256,0.00000082,-0.00000990,0.00000446 ,0.00000770,-0.00000055,0.00000019,-0.00000012,0.00000025,0.00000053,- 0.00000002,-0.00017380,0.00044531,-0.00023880,0.00000454,0.00000383,-0 .00000322,-0.00001858,-0.00000857,-0.00000990,-0.00007765,0.00015498,- 0.00034729,-0.00006414,-0.00012746,-0.00010222,-0.00035689,-0.00083636 ,0.00074858,-0.06065598,-0.03164279,0.34855707,0.00003190,-0.00001414, -0.00000820,-0.00138630,0.00101719,-0.00023415,0.00010504,-0.00203413, -0.00128897,0.00100511,-0.00008178,-0.00156512,-0.00001301,0.00000520, 0.00000061,0.00005000,-0.00005115,0.00001968,-0.00004666,-0.00000992,0 .00001479,0.00016376,0.00012489,-0.00014694,-0.00000348,0.00000225,-0. 00000321,0.00000138,-0.00001699,0.00000579,0.00002278,0.00006640,-0.00 004289,0.00012638,0.00015309,-0.00027284,-0.00183229,-0.00036442,-0.00 224563,0.00003090,-0.00004057,0.00042069,0.00003027,0.00005167,0.00001 361,-0.00022376,-0.00001021,-0.00001821,0.00002255,-0.00000326,-0.0000 3337,0.00004320,-0.00002488,0.00006614,0.00000479,-0.00000326,0.000004 18,0.00001083,-0.00000263,0.00000521,-0.00000511,0.00000387,-0.0000038 4,0.00000193,-0.00000121,-0.00000106,-0.00000452,0.00000358,-0.0000051 2,0.00000265,-0.00000108,0.00000096,-0.00000806,0.00000345,0.00000114, -0.01352568,0.01314612,-0.00975465,-0.20113940,0.12291337,-0.08638995, 0.00545496,-0.00105084,0.00317082,0.00160574,0.00108605,0.00182180,-0. 00034578,-0.00063095,0.00037994,-0.00000089,0.00207764,0.00371314,-0.0 0000204,-0.00000297,0.00000129,0.00000121,-0.00001790,0.00000158,0.000 37385,-0.00058874,-0.00000508,0.00008714,0.00003650,-0.00001703,0.0000 0883,-0.00000183,-0.00000071,0.00000081,-0.00000027,0.00000064,-0.0000 0045,0.00000036,-0.00000084,-0.00000098,0.00000053,-0.00000027,0.00000 645,-0.00000830,0.00000240,0.20901583,0.00000999,-0.00002548,0.0000113 5,0.00032568,0.00002881,0.00020803,-0.00186939,-0.00260504,-0.00169953 ,-0.00116662,-0.00043101,0.00205844,-0.00004474,0.00008513,0.00000068, -0.00000095,-0.00003305,-0.00001547,-0.00002770,0.00000104,0.00000410, -0.00004432,0.00001121,0.00004352,0.00000125,-0.00000101,0.00000070,-0 .00000221,-0.00001145,-0.00000510,0.00000588,-0.00001738,0.00003969,0. 00035409,0.00038598,-0.00068052,-0.00105870,-0.00359983,0.00006802,0.0 0011861,-0.00004123,0.00057872,0.00004402,0.00005594,0.00004001,-0.000 13560,-0.00006663,0.00002280,-0.00001209,-0.00000960,0.00003060,-0.000 01848,-0.00001065,-0.00000940,-0.00000215,0.00000111,-0.00000093,-0.00 000448,0.00000334,-0.00000413,0.00000298,-0.00000108,0.00000256,-0.000 00175,0.00000072,-0.00000003,0.00000262,-0.00000105,0.00000180,0.00000 030,0.00000088,0.,0.00000189,-0.00000194,0.00000138,0.00612041,-0.0004 1769,0.00247677,0.12319019,-0.12965097,0.07262183,0.00688718,0.0007188 9,0.00279577,0.00115795,0.00329274,0.00203151,-0.00082506,-0.00065840, -0.00037699,0.00246881,0.00440181,0.00030063,-0.00000152,-0.00000044,0 .00000235,0.00001966,-0.00000516,0.00000575,-0.00031720,-0.00009148,0. 00005402,-0.00000944,-0.00000283,-0.00000009,0.00000478,0.00000850,0.0 0000745,-0.00000019,0.00000053,-0.00000056,0.00000021,-0.00000026,0.00 000023,0.00000055,-0.00000024,0.00000015,-0.00000093,0.00000147,-0.000 00099,-0.13535687,0.12889301,-0.00006476,0.00001483,0.00005545,0.00180 609,-0.00095181,0.00006918,-0.00172067,-0.00147962,0.00280865,0.001367 88,0.00009807,-0.00345997,0.00006886,0.00001790,0.00001348,-0.00006137 ,0.00005715,-0.00004952,0.00006092,0.00002212,-0.00000999,-0.00018838, -0.00017795,0.00020820,0.00000731,-0.00000501,0.00000647,0.00001314,0. 00001654,-0.00001671,-0.00003919,-0.00006970,0.00008284,-0.00028010,0. 00009823,-0.00021064,-0.00055113,-0.00105291,-0.00016681,-0.00015604,0 .00018937,0.00032869,0.00005083,-0.00000446,0.00005748,0.00013205,-0.0 0003421,-0.00010475,-0.00003370,-0.00000239,0.00007488,-0.00006543,0.0 0004183,-0.00006354,-0.00001005,0.00000720,-0.00000852,-0.00002422,0.0 0000844,-0.00001245,0.00001178,-0.00000604,0.00001122,-0.00000625,0.00 000245,0.00000052,0.00001027,-0.00000847,0.00000975,-0.00000477,0.0000 0247,-0.00000144,0.00001440,-0.00000594,-0.00000178,0.01115394,-0.0091 8057,0.01242539,-0.08723061,0.07296433,-0.10566823,-0.02024188,0.01606 956,-0.00810023,0.00173129,0.00211466,-0.00436109,0.00085012,-0.000687 82,-0.00066324,0.00246126,0.00108133,-0.00117709,0.00000079,0.00000535 ,0.00000132,0.00000775,0.00001544,0.00000332,-0.00028479,0.00064846,-0 .00049901,-0.00014202,-0.00008494,0.00005958,-0.00000372,0.00000395,0. 00000608,-0.00000157,0.00000029,-0.00000188,0.00000103,-0.00000056,0.0 0000180,0.00000141,-0.00000083,0.00000031,-0.00000986,0.00001311,-0.00 000552,0.09232828,-0.08047292,0.10859547,0.00000175,0.00000131,-0.0000 0191,-0.00084570,-0.00004784,0.00186931,0.00149293,-0.00297439,-0.0002 5388,0.00006849,-0.00005499,-0.00010774,0.00000596,-0.00000487,-0.0000 0585,0.00000045,-0.00000018,-0.00000373,0.00001357,0.00000042,0.000005 85,0.00000433,0.00000674,0.00000050,0.00000014,-0.00000010,0.00000017, 0.00000405,0.00000598,-0.00000279,-0.00001239,-0.00000160,-0.00000096, -0.00001950,-0.00001683,-0.00000847,-0.00007459,-0.00002398,-0.0000755 0,-0.00001596,-0.00001020,0.00000447,0.00000001,-0.00000748,-0.0000029 0,0.00000614,-0.00001102,-0.00000772,0.00000065,-0.00000265,0.00000301 ,0.00000193,-0.00000044,0.00000336,-0.00000028,0.00000012,-0.00000027, -0.00000100,0.00000034,-0.00000055,0.00000068,-0.00000009,0.00000075,- 0.00000046,0.00000012,-0.00000032,0.00000038,-0.00000021,0.00000020,0. 00000001,-0.00000011,0.00000007,0.00000038,0.00000040,0.00000030,-0.00 113016,-0.00003897,0.00020910,-0.00208734,0.00432679,-0.00111599,0.006 55622,0.00608254,-0.02049065,-0.05593849,0.00104899,0.03208331,0.00146 952,-0.00744181,0.02456296,-0.00111774,0.00400924,0.00170260,0.0000007 1,0.00000018,0.00000032,-0.00000681,-0.00000780,-0.00000063,0.00002851 ,-0.00003724,0.00000054,0.00002593,0.00001937,-0.00001550,0.00000076,- 0.00000026,0.00000056,-0.00000006,0.00000007,-0.00000009,0.00000002,0. ,0.00000006,0.00000009,0.00000004,0.00000002,0.00000009,-0.00000009,0. 00000024,0.00029489,0.00016367,-0.00088605,0.05120091,-0.00000033,0.00 000024,0.00000012,0.00041160,0.00018282,-0.00068065,-0.00286871,-0.001 84996,-0.00148347,-0.00008686,-0.00009199,0.00006449,0.00000458,0.0000 0545,-0.00000195,-0.00000988,-0.00000115,-0.00000776,0.00000841,0.0000 0189,-0.00000019,-0.00001456,-0.00000007,0.00001303,0.00000020,-0.0000 0022,0.00000025,-0.00000077,0.00000827,-0.00000541,-0.00000019,-0.0000 2087,0.00000956,-0.00000984,-0.00002947,-0.00002416,-0.00005375,-0.000 15319,-0.00003006,-0.00001147,-0.00001810,0.00001255,-0.00001240,-0.00 000872,-0.00000945,0.00000914,-0.00001250,0.00001433,-0.00000224,-0.00 000271,0.00000554,-0.00000460,-0.00000019,-0.00000614,-0.00000023,0.00 000021,-0.00000040,-0.00000084,0.00000040,-0.00000053,0.00000063,-0.00 000013,0.00000034,-0.00000022,0.00000002,-0.00000003,0.00000034,-0.000 00010,0.00000054,-0.00000006,0.00000043,0.00000002,0.00000020,-0.00000 099,0.00000005,0.00008028,-0.00095017,-0.00060790,0.00449461,0.0017901 7,0.00206786,-0.00257727,0.00083870,0.01642062,0.00125098,-0.06186427, 0.07853768,0.00091992,0.00581448,-0.00959443,0.00385671,0.00466205,0.0 0077701,0.00000008,0.00000052,0.00000027,-0.00000179,0.00000944,0.0000 0035,-0.00002850,0.00002638,-0.00001408,-0.00000075,-0.00000696,0.0000 0693,-0.00000021,0.00000109,0.00000086,-0.00000009,0.,-0.00000010,0.00 000004,-0.00000002,0.00000007,0.00000003,-0.00000006,0.00000002,-0.000 00056,0.00000029,-0.00000035,-0.00019880,-0.00004627,0.00061083,-0.002 91970,0.05454330,0.00000734,-0.00000066,-0.00000617,0.00051849,0.00006 604,-0.00086964,-0.00052923,-0.00134109,0.00082625,-0.00000012,0.00005 408,-0.00018619,-0.00000248,-0.00001399,-0.00000161,0.00000228,-0.0000 0971,0.00000497,-0.00001816,-0.00000871,-0.00001030,0.00001152,0.00001 663,-0.00001965,-0.00000140,0.00000092,-0.00000124,-0.00000885,-0.0000 0228,-0.00000095,0.00002012,0.00001609,-0.00000725,0.00002860,0.000010 21,-0.00001000,-0.00007564,-0.00004091,0.00006292,-0.00000244,-0.00002 443,-0.00001135,0.00000411,0.00000097,-0.00000755,-0.00001816,0.000005 99,0.00003334,0.00000240,0.00000285,-0.00001376,0.00000659,-0.00000331 ,0.00000045,0.00000202,-0.00000123,0.00000164,0.00000584,-0.00000211,0 .00000259,-0.00000214,0.00000182,-0.00000258,0.00000127,-0.00000078,-0 .00000003,-0.00000246,0.00000119,-0.00000180,0.00000046,-0.00000042,0. 00000052,-0.00000242,0.00000172,-0.00000039,-0.00021713,-0.00036962,0. 00034415,-0.00159268,0.00232704,0.00073756,0.00507553,0.00209708,-0.00 956604,0.03137950,0.07894315,-0.31892959,-0.00004367,0.00422118,-0.009 29249,0.00218309,0.00048616,0.00200143,-0.00000161,-0.00000032,-0.0000 0004,0.00000507,0.00002023,0.00000469,0.00000026,-0.00004353,0.0000240 6,-0.00000744,-0.00000880,0.00001146,-0.00000082,-0.00000004,-0.000001 36,0.00000021,-0.00000025,0.00000047,-0.00000015,0.00000017,-0.0000003 2,-0.00000030,0.00000015,-0.00000009,0.00000126,-0.00000148,0.00000037 ,0.00021375,-0.00000609,-0.00029315,-0.03612912,-0.08522544,0.33481756 ,0.00000197,0.00000048,-0.00000239,0.00025379,-0.00211889,-0.00118193, -0.00153474,0.00098327,-0.00013806,-0.00002388,-0.00004918,0.00002349, 0.00000068,-0.00001063,0.00000395,0.00000121,-0.00000359,0.00000287,-0 .00000417,-0.00000530,0.00000225,-0.00000151,0.00000385,-0.00000347,-0 .00000062,0.00000036,-0.00000059,-0.00000310,0.00000029,0.00000454,0.0 0000540,0.00001641,-0.00001510,-0.00000430,0.00005397,-0.00008324,0.00 029112,-0.00007444,0.00021938,-0.00000748,0.00000162,-0.00001101,0.000 00452,-0.00000361,0.00000644,0.00000305,0.00000647,0.00001171,-0.00000 009,0.00000303,-0.00000704,0.00000301,-0.00000009,-0.00000261,0.000000 86,-0.00000050,0.00000084,0.00000284,-0.00000032,0.00000159,-0.0000015 7,-0.00000052,-0.00000168,0.00000091,0.00000025,0.00000032,-0.00000113 ,0.00000031,-0.00000075,0.00000039,-0.00000010,0.00000021,-0.00000109, 0.00000033,-0.00000042,0.00158235,0.00111291,0.00148695,-0.00036083,-0 .00062340,0.00039059,0.00040885,0.00235796,0.00370320,-0.01269815,0.01 280099,-0.01127118,-0.20131956,0.12213136,-0.08505256,0.00434878,-0.00 067623,0.00345619,0.00000005,-0.00000052,-0.00000029,-0.00000458,-0.00 000246,-0.00000034,0.00000709,-0.00005253,-0.00001032,-0.00000012,-0.0 0000209,0.00000868,-0.00000087,-0.00000042,-0.00000089,0.00000013,0.,0 .00000027,-0.00000006,0.00000003,-0.00000014,-0.00000012,0.00000005,-0 .00000003,0.00000020,-0.00000011,0.00000005,-0.00000215,0.00002669,-0. 00005251,0.00006870,-0.00222759,-0.00079751,0.20898124,-0.00000707,-0. 00000277,0.00001006,-0.00205662,-0.00251470,-0.00165897,0.00048298,-0. 00016130,0.00006767,-0.00003265,-0.00017388,0.00016040,-0.00001246,0.0 0001010,-0.00000104,-0.00000757,0.00000567,-0.00000359,0.00002520,0.00 000684,0.00001640,-0.00000995,-0.00001305,0.00001394,0.00000107,-0.000 00084,0.00000092,0.00000828,0.00000796,-0.00000007,-0.00002104,-0.0000 1912,-0.00001257,-0.00002529,-0.00001831,-0.00004053,0.00033058,0.0002 0082,-0.00026320,0.00004246,-0.00000682,0.00008439,-0.00002194,-0.0000 0693,0.00001359,-0.00001250,-0.00001276,-0.00002672,-0.00000142,-0.000 00168,0.00001359,-0.00000837,0.00000498,0.00000008,-0.00000151,0.00000 139,-0.00000124,-0.00000428,0.00000294,-0.00000241,0.00000163,-0.00000 160,0.00000222,-0.00000145,0.00000007,0.00000005,0.00000177,-0.0000016 2,0.00000132,-0.00000005,0.00000024,-0.00000053,0.00000192,-0.00000133 ,0.00000029,0.00096139,0.00319107,0.00233294,-0.00074893,-0.00070874,- 0.00038022,0.00254264,0.00531491,0.00045445,0.00452627,-0.00038724,0.0 0364594,0.12174971,-0.12695576,0.07213453,0.00792032,-0.00003758,0.002 51436,0.00000234,-0.00000082,-0.00000037,-0.00001259,-0.00002057,0.000 00017,0.00002088,-0.00003441,-0.00006438,-0.00001242,0.00000566,0.0000 0770,0.00000114,0.00000060,0.00000156,-0.00000011,0.00000029,-0.000000 35,0.00000015,-0.00000006,0.00000027,0.00000030,-0.00000025,0.00000006 ,-0.00000120,0.00000157,-0.00000026,0.00002625,-0.00000682,0.00002278, -0.00204963,-0.00285834,-0.00117337,-0.13361817,0.12519452,0.00001912, -0.00000242,-0.00002155,-0.00147277,-0.00150464,0.00257849,0.00133168, -0.00075631,0.00016916,-0.00014724,0.00039651,-0.00066712,-0.00001239, -0.00004858,-0.00000507,0.00002766,-0.00001653,0.00002587,-0.00004276, -0.00002161,-0.00001358,0.00003147,0.00002800,-0.00003200,-0.00000290, 0.00000201,-0.00000265,-0.00001987,-0.00001781,0.00001308,0.00002628,0 .00006461,-0.00003350,0.00005795,0.00014812,0.00000086,-0.00087876,0.0 0033529,0.00076443,-0.00007455,-0.00006214,0.00000990,0.00003433,-0.00 000423,-0.00001205,-0.00001111,0.00001486,0.00006785,0.00000650,0.0000 0622,-0.00003549,0.00001865,-0.00000736,0.00000215,0.00000433,-0.00000 261,0.00000366,0.00001271,-0.00000510,0.00000667,-0.00000456,0.0000040 7,-0.00000644,0.00000281,-0.00000205,0.00000037,-0.00000530,0.00000295 ,-0.00000387,0.00000068,-0.00000208,0.00000101,-0.00000520,0.00000433, -0.00000080,0.00198893,0.00205843,-0.00496069,0.00078551,-0.00064141,- 0.00067647,0.00314508,0.00076672,-0.00062058,0.01323089,-0.01004218,0. 01128286,-0.08392196,0.07149842,-0.10705389,-0.02189849,0.01664973,-0. 00774547,-0.00000284,-0.00000127,0.00000044,-0.00000458,0.00000687,-0. 00000264,-0.00017553,-0.00006468,0.00004869,0.00001839,0.00001795,-0.0 0001131,-0.00000266,-0.00000067,-0.00000365,0.00000042,-0.00000047,0.0 0000106,-0.00000034,0.00000038,-0.00000073,-0.00000068,0.00000050,-0.0 0000021,0.00000300,-0.00000359,0.00000108,-0.00005406,0.00002136,0.000 03942,-0.00132520,-0.00087467,0.00035628,0.08933121,-0.07787995,0.1066 0938,-0.00001517,-0.00000179,0.00004033,-0.00134094,-0.00014937,-0.002 36881,0.00004498,-0.00001315,-0.00003375,0.00099977,-0.00042187,-0.000 27344,-0.02836680,0.01123832,-0.01127261,-0.00179560,-0.00141840,0.004 11853,-0.00090553,-0.00016035,-0.00061811,-0.00004846,-0.00016040,0.00 007507,0.00000381,-0.00000236,0.00000309,-0.00121495,-0.00071085,-0.00 075620,0.00221950,0.00160342,-0.00095317,-0.20821446,0.11834073,-0.048 72072,-0.00047711,0.00229205,0.00073744,0.00000260,-0.00025579,-0.0000 8332,0.00006739,0.00012769,0.00012653,0.00013527,0.00012531,-0.0000373 3,-0.00004597,-0.00000002,0.00002463,0.00003792,0.00003340,-0.00009310 ,-0.00000525,0.00000430,-0.00000412,-0.00001513,0.00000544,-0.00000461 ,0.00000538,-0.00000645,0.00000484,-0.00000212,0.00000093,0.00000054,0 .00000451,-0.00000481,0.00000508,-0.00000161,0.00000146,-0.00000292,0. 00000471,-0.00000816,0.00000282,0.00012918,0.00005807,0.00001387,-0.00 008478,0.00002176,0.00001674,-0.00004006,0.00004655,-0.00002225,0.0000 4302,-0.00005696,-0.00002607,-0.00005653,0.00008373,0.00011105,0.00013 996,0.00020622,0.00027610,-0.00003219,-0.00049845,-0.00002830,-0.00022 407,-0.00021405,0.00046725,-0.00010183,0.00011320,0.00007623,-0.000006 21,-0.00065528,-0.00007714,0.00000095,0.00000171,0.00000159,-0.0000005 2,0.00000061,-0.00000154,0.00000049,-0.00000024,0.00000089,0.00000110, -0.00000034,0.00000026,-0.00000289,0.00000309,0.00000042,0.00000194,-0 .00001058,-0.00000048,-0.00000501,-0.00000704,-0.00000501,0.00000968,0 .00001149,-0.00000360,0.23382825,-0.00009337,-0.00003439,0.00007557,-0 .00004262,0.00046121,0.00183395,-0.00010805,0.00002753,0.00004672,0.00 264828,-0.00678597,-0.00329027,-0.02251327,0.01109989,-0.00846522,-0.0 0268703,-0.00128413,0.00234790,-0.00005400,0.00027817,-0.00021019,-0.0 0029931,-0.00017862,0.00010664,0.00000477,-0.00000297,0.00000384,-0.00 141630,-0.00033112,-0.00088708,0.00034614,0.00131469,-0.00038640,0.127 04715,-0.14469820,0.04229516,0.01729321,-0.01036929,0.00880158,0.00046 286,0.00025728,0.00016786,-0.00025770,0.00018114,-0.00013563,0.0002626 2,-0.00018263,0.00021009,-0.00005277,0.00001211,0.00009692,-0.00006023 ,0.00007265,-0.00018828,-0.00000628,0.00000510,-0.00000435,-0.00001227 ,0.00000596,-0.00000062,0.00000347,-0.00000993,0.00000184,-0.00000040, 0.00000062,0.00000362,0.00000387,-0.00000534,0.00000673,-0.00000354,0. 00000268,-0.00000171,0.00000681,-0.00001442,-0.00000502,-0.00057268,0. 00069347,0.00077596,0.00028194,0.00013773,-0.00017130,0.00005037,-0.00 012248,0.00011809,-0.00012579,0.00006765,0.00002333,-0.00015268,0.0000 3308,-0.00011306,0.00100557,-0.00003981,-0.00122961,-0.00004925,-0.000 47078,-0.00011858,0.00011879,-0.00002724,-0.00017274,0.00013270,0.0008 7610,-0.00079682,-0.00085386,-0.00062238,-0.00020143,-0.00001149,0.000 01783,0.00000493,-0.00000098,0.00000164,-0.00000106,0.00000081,-0.0000 0036,0.00000133,0.00000148,-0.00000060,0.00000048,-0.00001034,0.000017 04,-0.00000604,-0.00009894,-0.00000218,0.00014409,-0.00001458,0.000019 67,0.00001189,0.00000110,0.00000309,-0.00002063,-0.12661454,0.15421135 ,0.00001808,-0.00003243,-0.00000850,-0.00193411,0.00057630,-0.00056988 ,-0.00029459,0.00009652,0.00017486,0.00223736,-0.00546164,-0.00081217, 0.00285224,-0.00114664,0.00053790,-0.00155374,-0.00053436,0.00004598,0 .00013021,-0.00044458,0.00019519,0.00006829,0.00026005,0.00001444,-0.0 0000282,0.00000187,-0.00000251,0.00032848,0.00032484,-0.00028581,0.000 06746,0.00001032,0.00016698,-0.05373944,0.04165741,-0.06715890,0.01448 811,-0.01002663,0.00503324,-0.00000160,0.00068224,0.00042187,0.0000449 8,0.00014380,-0.00014560,-0.00024728,0.00004071,-0.00003418,0.00003176 ,-0.00001914,-0.00006599,-0.00005085,-0.00001515,0.00015855,0.00000411 ,-0.00000300,0.00000324,0.00001122,-0.00000249,-0.00000310,-0.00000743 ,0.00000171,-0.00000319,0.00000182,0.00000179,-0.00000141,-0.00000400, 0.00000152,-0.00000449,0.00000088,-0.00000007,0.00000295,-0.00000332,0 .00000374,-0.00000412,-0.00009605,0.00042057,0.00082384,0.00007203,0.0 0007607,-0.00008647,0.00021669,-0.00021479,0.00004106,-0.00019815,0.00 009016,0.00008452,-0.00014337,0.00011409,-0.00006171,0.00230413,-0.000 85639,-0.00212682,-0.00006447,0.00005191,0.00006524,-0.00011010,0.0000 6165,0.00020740,0.00028901,-0.00022269,-0.00058484,-0.00027773,-0.0003 1923,0.00018738,-0.00000129,-0.00000450,0.00000070,0.00000104,-0.00000 112,0.00000168,-0.00000066,0.00000051,-0.00000091,-0.00000123,0.000000 02,-0.00000050,0.00000201,0.00000016,-0.00000300,-0.00004866,-0.000015 92,0.00011203,-0.00003156,0.00000788,0.00002021,0.00000804,-0.00000397 ,-0.00002180,0.05910560,-0.04179035,0.06821668,-0.00021300,-0.00023744 ,0.00017118,0.00004349,-0.00022205,-0.00085627,0.00012803,-0.00002812, -0.00009535,0.00047252,-0.00093279,0.00024947,-0.01106423,-0.01915381, 0.03249414,0.00337030,0.00046984,0.00054373,-0.00196536,-0.00211056,-0 .00074250,-0.00007341,-0.00053715,0.00045469,-0.00001079,0.00000754,-0 .00001004,-0.00014318,-0.00072073,0.00112352,-0.00277723,0.00284458,-0 .00192047,-0.05014698,-0.00303579,0.01636283,-0.00047439,0.00138250,0. 00335475,0.00018307,-0.00043204,-0.00081331,-0.00016759,0.00003183,0.0 0007103,-0.00015145,-0.00061959,-0.00029105,-0.00015461,0.00000912,-0. 00000664,0.00011271,-0.00001883,-0.00030210,0.00001737,-0.00000955,0.0 0001623,0.00005908,-0.00004013,0.00006004,-0.00002037,0.00001583,-0.00 003607,0.00001981,-0.00001053,0.00000920,-0.00002491,0.00001515,-0.000 01275,-0.00000831,-0.00002290,0.00000147,-0.00000727,0.00005203,-0.000 00863,0.00080628,-0.00012519,0.00030391,-0.00011717,-0.00001815,-0.000 10412,-0.00007477,0.00003014,0.00000679,0.00008654,-0.00003651,-0.0000 3161,-0.00000749,-0.00000752,0.00007669,-0.00060181,0.00025042,0.00054 131,0.00005927,0.00006212,-0.00008195,-0.00002529,-0.00020372,0.000103 94,0.00007094,0.00042546,0.00002919,-0.00004560,0.00002579,-0.00005387 ,-0.00000104,0.00002653,0.00000386,0.00000160,-0.00000060,0.00000297,- 0.00000070,0.00000022,-0.00000196,-0.00000262,0.00000217,-0.00000098,0 .00000131,0.00000005,-0.00000092,0.00001106,0.00000720,0.00002773,0.00 000628,-0.00000323,-0.00000972,-0.00000261,0.00000642,0.00000168,0.005 26688,0.00640471,-0.02348123,0.05754988,0.00000372,-0.00015267,0.00005 084,-0.00050776,0.00019298,0.00076627,0.00026102,-0.00006032,-0.000248 69,-0.00136816,0.00234117,0.00160066,-0.00715798,-0.01304286,0.0216699 3,0.00222121,0.00093706,0.00023350,-0.00099446,-0.00131064,-0.00010046 ,0.00028043,-0.00080069,0.00072456,-0.00002964,0.00001979,-0.00002736, 0.00015740,-0.00041353,0.00024653,-0.00266083,0.00196290,-0.00132914,- 0.00627282,-0.06827073,0.07252760,0.00228979,0.00554281,-0.02745589,0. 00053894,0.00113874,0.00036924,0.00018957,-0.00001439,0.00001088,-0.00 208589,-0.00108810,-0.00058230,-0.00003608,0.00006168,-0.00021111,0.00 010316,-0.00023578,0.00022130,0.00004125,-0.00003002,0.00003765,0.0001 3385,-0.00004366,0.00007633,-0.00005239,0.00003277,-0.00005703,0.00002 776,-0.00001196,0.00000292,-0.00004874,0.00003199,-0.00004217,0.000019 52,-0.00000087,0.00002109,-0.00006100,0.00002144,-0.00002273,0.0000296 8,-0.00444058,-0.00174144,-0.00018419,0.00043354,-0.00075156,-0.000010 80,0.00040411,0.00015506,0.00015767,-0.00006951,-0.00025478,-0.0000789 9,0.00012392,0.00021285,0.00104144,-0.00025249,-0.00081403,-0.00001023 ,0.00001289,-0.00004274,0.00012178,0.00013347,-0.00004327,0.00052595,- 0.00052740,-0.00022645,-0.00011947,-0.00002975,0.00004937,0.00001843,- 0.00001855,-0.00000785,0.00000479,-0.00000673,0.00001009,-0.00000287,0 .00000404,-0.00000692,-0.00000691,0.00000313,-0.00000215,0.00002113,-0 .00001749,0.00000021,-0.00006720,-0.00016655,-0.00007350,0.00000061,0. 00000482,-0.00000441,-0.00002111,0.00000957,-0.00004782,-0.00290311,-0 .00474598,0.01641297,0.01647768,0.08221287,0.00006633,0.00010523,0.000 32171,-0.00031046,0.00002217,0.00008042,0.00029370,-0.00005436,-0.0002 3005,-0.00038484,0.00098681,0.00219292,0.00095008,0.00209771,-0.000271 37,-0.00140466,-0.00111329,0.00070538,-0.00015128,-0.00050394,0.000384 51,0.00060035,0.00099778,0.00024703,-0.00001639,0.00001078,-0.00001499 ,0.00021234,0.00041690,0.00029934,-0.00055372,-0.00081153,0.00025182,0 .02679735,0.07726092,-0.29641506,0.00001970,0.00371615,-0.01932439,0.0 0049906,0.00051269,-0.00001142,0.00000865,-0.00012706,-0.00001433,-0.0 0054964,0.00053111,0.00032932,-0.00006658,0.00002282,-0.00029703,0.000 05991,-0.00006574,0.00008717,0.00002347,-0.00001579,0.00002054,0.00006 601,-0.00002288,0.00002321,-0.00002566,0.00003006,-0.00003137,0.000019 76,-0.00001388,0.00000102,-0.00003009,0.00002024,-0.00001898,0.0000030 9,-0.00000758,0.00000479,-0.00002058,0.00003043,-0.00000610,0.00035129 ,-0.00318268,-0.00061113,-0.00049230,0.00016650,-0.00039778,-0.0001438 0,0.00029243,0.00002989,0.00018567,-0.00008519,-0.00015197,-0.00003794 ,0.00009705,0.00014373,0.00056750,-0.00012591,-0.00008650,0.00003327,- 0.00008987,-0.00008712,-0.00005278,-0.00002782,0.00001261,0.00042569,- 0.00067285,-0.00018089,-0.00000987,-0.00003230,-0.00003237,0.00000287, 0.00001070,0.00000373,0.00000363,-0.00000286,0.00000603,-0.00000165,0. 00000181,-0.00000348,-0.00000358,0.00000224,-0.00000119,0.00001412,-0. 00001364,0.00000026,-0.00000981,-0.00008788,-0.00002225,0.00000320,-0. 00000288,-0.00001302,-0.00001311,0.00001897,-0.00003656,0.00018129,0.0 0105871,-0.00455660,-0.02711695,-0.08141452,0.31759483,-0.00000085,0.0 0002088,-0.00000227,-0.00002485,0.00005016,-0.00001077,0.00001861,-0.0 0000249,-0.00001808,-0.00028826,-0.00120982,-0.00027283,0.00001486,0.0 0007318,0.00002488,-0.00002986,0.00000981,-0.00001802,0.00004866,0.000 00780,0.00001367,0.00018123,-0.00038036,-0.00001081,0.00000237,-0.0000 0181,0.00000309,0.00001800,0.00002762,-0.00001288,-0.00002480,-0.00003 763,0.00002885,0.00004110,0.00012949,-0.00013435,-0.00057877,-0.000128 29,0.00036583,0.00257447,-0.00109432,0.00091717,-0.21385651,0.12613559 ,-0.03284905,0.00009731,0.00036454,-0.00025305,0.00006809,0.00000707,0 .00004686,-0.00006533,-0.00009028,0.00015886,-0.00000376,0.00000197,-0 .00000510,-0.00002164,-0.00000384,-0.00002085,0.00000540,-0.00000403,0 .00001102,-0.00000417,0.00000295,-0.00000277,0.00000638,-0.00000377,0. 00000369,0.00000092,0.00000549,-0.00000425,0.00000299,-0.00000974,0.00 000830,-0.00004181,0.00015519,0.00007309,-0.00002799,0.00004229,-0.000 00952,-0.00001775,-0.00001141,0.00003513,-0.00000221,0.00002287,-0.000 02664,0.00000436,0.00000029,-0.00002640,0.00006801,-0.00005353,0.00006 205,0.00000291,-0.00000023,-0.00000146,-0.00000144,-0.00000412,0.00000 195,-0.00009467,-0.00009136,-0.00024587,0.00084161,-0.00087349,-0.0002 5083,0.00001371,-0.00000617,0.00000814,0.00000005,0.00000096,-0.000001 32,0.00000003,-0.00000037,0.00000035,0.00000030,-0.00000045,-0.0000000 7,0.00000267,0.00000158,-0.00000505,-0.00000119,-0.00001979,-0.0000032 8,-0.00000215,-0.00000252,-0.00000217,-0.00000273,-0.00000311,-0.00000 765,0.00004755,0.00004311,0.00002125,0.00001099,-0.00000117,0.00000306 ,0.22970031,0.00009903,-0.00004114,0.00008078,-0.00015684,-0.00007004, 0.00026829,-0.00002207,0.00001184,0.00000864,-0.00048210,0.00186281,0. 00050051,-0.00007373,-0.00000782,-0.00002614,-0.00002406,0.00000583,0. 00000577,-0.00000747,-0.00000397,-0.00001474,-0.00035500,0.00034931,0. 00027621,-0.00000766,0.00000517,-0.00000690,-0.00002567,-0.00000556,0. 00000026,0.00000058,0.00000613,-0.00000878,0.00003912,0.00005194,-0.00 000667,0.00236929,-0.00011237,0.00051616,0.02051145,-0.01795200,0.0027 8352,0.12378929,-0.13885368,0.02529829,-0.00007748,-0.00000817,0.00194 337,-0.00020000,0.00013253,0.00000770,0.00001019,0.00021843,-0.0005111 9,0.00001173,-0.00000812,0.00001138,0.00006149,-0.00002110,0.00003117, -0.00002135,0.00000588,-0.00002895,0.00002200,-0.00000500,0.00000707,- 0.00002121,0.00000796,-0.00000702,0.00000177,0.00000482,0.00000596,-0. 00001525,-0.00000670,-0.00001634,-0.00023844,-0.00003170,0.00005588,0. 00000973,-0.00005646,-0.00005504,0.00003913,-0.00000798,0.00011387,-0. 00008146,0.00004585,0.00001116,0.00000260,0.00003739,-0.00010513,0.000 26065,-0.00006402,-0.00018507,-0.00000195,-0.00000205,0.00000113,0.000 00185,0.00000431,-0.00000035,-0.00035093,-0.00039986,-0.00079185,-0.00 080995,-0.00321263,-0.00380280,-0.00005115,-0.00000835,-0.00002986,0.0 0000010,-0.00000006,0.00000286,-0.00000087,-0.00000007,-0.00000149,-0. 00000125,0.00000047,-0.00000055,-0.00000887,0.00000953,-0.00000066,-0. 00006203,-0.00001628,0.00003798,-0.00000780,0.00000334,0.00000116,-0.0 0000058,-0.00000324,-0.00000411,-0.00003737,0.00016521,0.00006555,0.00 001093,0.00000613,0.00000930,-0.13726461,0.15206095,0.00008272,0.00008 541,-0.00005450,-0.00007374,-0.00016875,0.00013368,0.00001548,-0.00000 938,0.00000441,-0.00040788,0.00024830,-0.00012438,-0.00004703,0.000014 75,-0.00001313,-0.00000924,0.00000153,0.00001846,-0.00000876,-0.000004 02,-0.00000667,-0.00014378,0.00004163,0.00039352,-0.00000078,0.0000011 9,-0.00000301,-0.00000939,-0.00000766,-0.00000286,0.00000739,0.0000179 9,-0.00000862,0.00013289,0.00009998,-0.00000535,0.00026732,0.00060556, 0.00074407,0.01667168,-0.01257937,0.00137085,-0.03429708,0.02678106,-0 .05460706,0.00127294,-0.00047722,0.00175566,-0.00007835,-0.00001361,0. 00016792,-0.00002143,0.00021298,-0.00033344,0.00000095,-0.00000272,0.0 0000636,-0.00000175,-0.00005295,0.00003441,0.00000330,0.00001645,-0.00 001802,0.00001043,-0.00000671,0.00001125,-0.00000718,0.00000616,0.0000 0257,-0.00000293,-0.00000101,-0.00000182,0.00000733,0.00000594,0.00000 318,-0.00014343,-0.00006892,-0.00011605,-0.00001671,-0.00006191,0.0001 2581,-0.00005856,0.00005944,-0.00009472,0.00007688,-0.00006887,-0.0000 0400,-0.00005603,0.00001997,0.00018436,0.00015561,0.00011301,-0.000201 36,-0.00000168,-0.00000173,0.00000150,-0.00000030,0.00000104,0.0000002 8,-0.00034063,-0.00033532,-0.00026399,-0.00050061,-0.00334777,-0.00208 703,-0.00003556,-0.00001799,-0.00001528,-0.00000092,-0.00000038,-0.000 00161,0.00000043,-0.00000143,0.00000030,-0.00000048,0.00000040,0.00000 033,-0.00001740,0.00000651,-0.00000657,0.00000757,0.00001303,0.0000070 9,0.00000400,0.00000323,0.00000112,-0.00000576,-0.00000632,-0.00000229 ,-0.00000570,0.00009023,0.00002311,0.00001393,-0.00001886,-0.00000017, 0.03715404,-0.02426014,0.05589793,0.00016511,0.00014464,-0.00022051,0. 00005339,-0.00004535,0.00000416,-0.00007270,0.00002259,0.00005939,0.00 003668,-0.00085274,-0.00021791,-0.00002773,-0.00005317,-0.00004180,0.0 0004302,-0.00003447,0.00003503,-0.00006219,-0.00002048,-0.00001526,-0. 00019495,0.00033200,-0.00047056,-0.00000165,0.00000138,-0.00000129,-0. 00001503,-0.00002670,0.00001574,0.00004683,0.00007737,-0.00005076,0.00 000703,0.00021983,0.00015411,0.00052254,0.00082852,0.00013904,0.000084 76,0.00100840,-0.00014453,-0.23333121,-0.11462436,0.04237399,0.0003639 3,-0.00007131,0.00065956,0.00008665,-0.00001086,-0.00012410,0.00002997 ,-0.00011361,0.00007647,0.00000198,-0.00000252,0.00000056,0.00000425,- 0.00000674,-0.00000799,-0.00000740,0.00000002,-0.00000420,0.00000287,0 .00000384,-0.00000267,-0.00000329,0.00000198,-0.00000150,0.00000007,0. 00000377,-0.00000113,-0.00000083,0.00000369,0.00000224,-0.00000030,0.0 0003671,-0.00011287,0.00005631,-0.00003508,0.00002154,0.00007058,-0.00 002200,-0.00007763,-0.00000312,-0.00000251,0.00003423,0.00001877,-0.00 001963,0.00001482,-0.00011266,0.00006117,0.00000685,-0.00000340,-0.000 00196,0.00000085,0.00000158,0.00000426,-0.00000210,0.00011209,0.000055 08,0.00027986,0.00060354,-0.00027025,-0.00034909,-0.00000317,0.0000266 1,0.,0.00000088,0.00000002,0.00000220,-0.00000077,0.00000028,-0.000001 10,-0.00000102,0.00000017,-0.00000044,0.00000530,-0.00000835,0.0000029 5,0.00002955,0.00000779,-0.00002623,0.00000024,-0.00000209,0.00000472, 0.00000160,-0.00000263,0.00000919,0.00000046,-0.00001172,-0.00000564,0 .00001159,-0.00001925,-0.00002083,-0.01959688,-0.01331070,0.00525638,0 .24965248,0.00004339,0.00014433,-0.00026576,0.00009539,-0.00006098,0.0 0000529,-0.00014207,0.00004009,0.00010565,-0.00017060,0.00099708,0.000 00540,-0.00024277,-0.00073530,-0.00032936,0.00017945,-0.00010013,0.000 11559,-0.00030634,-0.00006919,-0.00008548,-0.00001621,0.00062579,-0.00 059976,0.00001091,-0.00000719,0.00001005,-0.00014085,-0.00015484,0.000 09440,0.00017118,0.00026836,-0.00023872,-0.00119183,0.00004796,0.00071 287,0.00221047,-0.00385636,-0.00333933,-0.02152524,-0.01486827,0.00398 276,-0.11306831,-0.11510805,0.02632058,-0.00018878,0.00006390,0.001375 31,0.00020380,-0.00005768,-0.00005903,-0.00021197,-0.00021149,0.000268 20,-0.00001652,0.00001167,-0.00001583,-0.00004994,0.00002990,-0.000078 31,0.00001272,-0.00001077,0.00003059,-0.00002122,0.00000966,-0.0000110 9,0.00002414,-0.00001657,0.00001204,-0.00000391,0.00000485,-0.00000586 ,0.00002012,-0.00001017,0.00000857,0.00015960,0.00004830,-0.00075160,0 .00012990,-0.00004698,0.00000551,0.00015651,-0.00005166,-0.00002470,-0 .00008668,0.00001995,0.00007513,0.00007521,-0.00002005,-0.00007371,-0. 00021089,0.00014288,0.00000568,-0.00002037,-0.00000120,0.00001285,0.00 000298,0.00001719,-0.00000040,-0.00001932,-0.00013181,0.00012172,0.000 16917,0.00078473,0.00085406,-0.00000056,0.00000577,-0.00000121,-0.0000 0083,0.00000060,-0.00000130,0.00000006,0.00000008,0.00000130,0.0000016 0,-0.00000064,0.00000027,0.00000218,-0.00000009,0.00000059,-0.00001567 ,-0.00000158,-0.00000248,-0.00000411,-0.00000190,0.00000661,0.00000482 ,-0.00000702,0.00002402,-0.00000472,-0.00000707,0.00004802,-0.00004242 ,0.00003963,-0.00000807,0.01581479,0.01133247,-0.00441817,0.12525179,0 .12592539,0.00000965,-0.00010374,-0.00030723,-0.00009191,-0.00001953,0 .00005936,0.00006288,-0.00002030,-0.00004039,0.00012576,-0.00005884,0. 00000199,-0.00010964,-0.00051317,-0.00018978,0.00010593,-0.00005045,0. 00007256,-0.00019833,-0.00004015,-0.00003446,0.00014919,0.00033751,-0. 00027317,0.00001871,-0.00001305,0.00001717,-0.00006799,-0.00009489,0.0 0006383,0.00007862,0.00014479,-0.00013396,-0.00085044,-0.00011258,0.00 047781,0.00065595,-0.00304599,-0.00276796,-0.01758485,-0.01115849,0.00 138320,0.04418596,0.02781120,-0.05596343,-0.00114810,-0.00076559,0.000 66716,0.00011947,-0.00003700,0.00012234,-0.00012788,-0.00009134,0.0002 0927,-0.00002651,0.00002061,-0.00002617,-0.00009666,0.00002690,-0.0000 8582,0.00003181,-0.00000861,0.00004915,-0.00002930,0.00000652,-0.00000 955,0.00003612,-0.00002158,0.00002368,-0.00001063,0.00000017,-0.000013 40,0.00004395,-0.00000752,0.00001664,0.00026838,0.00041385,-0.00034355 ,-0.00011938,0.00022611,0.00017160,-0.00007438,0.00000509,0.00013803,- 0.00003516,-0.00000527,-0.00003840,0.00001660,-0.00004248,0.00000531,0 .00030658,-0.00008159,0.00016376,-0.00001049,-0.00000290,0.00000600,0. 00000571,-0.00000847,-0.00000384,0.00004248,0.00001140,0.00022827,0.00 025279,0.00074203,0.00062854,0.00002588,-0.00000968,0.00001508,-0.0000 0178,0.00000239,-0.00000599,0.00000084,-0.00000139,0.00000306,0.000003 29,-0.00000283,0.00000098,-0.00000700,0.00000611,0.00000172,-0.0000093 6,-0.00001835,-0.00002913,0.00000409,0.00000815,-0.00000087,-0.0000024 8,0.00000240,0.00000120,0.00000961,-0.00001481,0.00001755,-0.00005516, 0.00004311,0.00003217,-0.00470409,-0.00319087,0.00016748,-0.04738670,- 0.02543411,0.05983944,-0.00019461,0.00004292,-0.00016192,-0.00020334,0 .00008437,0.00016776,0.00014669,-0.00004324,-0.00010497,-0.00019271,-0 .00036501,0.00015943,0.00000875,0.00004803,0.00001356,-0.00001685,0.00 000313,-0.00000842,0.00002619,0.00000618,0.00001110,0.00020304,0.00018 167,-0.00029812,0.00000671,-0.00000476,0.00000629,0.00001391,0.0000117 6,-0.00000814,-0.00002613,-0.00002693,0.00001282,0.00003370,-0.0000547 8,0.00002900,0.00000285,0.00025512,-0.00066793,-0.00118787,0.00060733, -0.00087708,-0.04710841,0.00180426,-0.00365326,0.00079997,0.00001164,- 0.00014844,0.00026609,-0.00010165,-0.00006276,-0.00017981,-0.00029772, 0.00035818,-0.00001097,0.00000701,-0.00001027,-0.00005974,0.00000352,- 0.00005410,0.00001236,-0.00001169,0.00002871,-0.00001760,0.00001365,-0 .00000790,0.00001954,-0.00001033,0.00000419,-0.00000030,0.00000410,-0. 00000114,0.00001184,-0.00000412,0.00000181,-0.00023839,-0.00061576,-0. 00006433,-0.00033463,-0.00008018,0.00010350,-0.00015855,0.00003924,0.0 0016503,0.00000107,-0.00000879,-0.00003838,-0.00001855,0.00002432,-0.0 0002913,0.00031579,-0.00045730,0.00001130,0.00000191,-0.00000057,-0.00 000092,-0.00000117,-0.00001065,-0.00000043,0.00014589,0.00015244,0.000 12812,0.00010234,-0.00027654,0.00030353,0.00001667,0.00006351,0.000017 60,-0.00000041,0.00000053,0.00000005,-0.00000038,-0.00000055,0.0000005 3,0.00000048,-0.00000020,0.00000002,0.00000396,-0.00000198,-0.00000097 ,-0.00000396,0.00000837,-0.00001806,0.00000290,0.00000937,-0.00000360, -0.00000294,0.00000777,-0.00001353,0.00000789,0.00000423,-0.00000553,- 0.00000682,0.00003424,0.00002515,0.00091475,0.00647691,-0.02484820,0.0 0142424,-0.00703805,0.02618794,0.04547457,0.00044991,-0.00011796,-0.00 032685,-0.00002882,0.00004469,0.00003181,0.00023630,-0.00009411,-0.000 14311,-0.00004032,-0.00005082,0.00024974,0.00004380,0.00008513,0.00009 522,-0.00002158,0.00002313,-0.00001926,0.00004724,0.00000760,0.0000180 4,-0.00054044,0.00015870,-0.00027999,-0.00003602,0.00002371,-0.0000327 4,0.00003100,0.00002051,-0.00001533,-0.00004913,-0.00004087,0.00003679 ,0.00028559,0.00002780,0.00000239,-0.00001447,0.00125059,0.00006747,-0 .00018716,0.00643368,-0.02741830,0.00212371,-0.06884665,0.07541137,-0. 00079659,-0.00412823,-0.00123265,-0.00027724,0.00034942,-0.00060338,0. 00040364,0.00031067,-0.00034703,0.00005213,-0.00003454,0.00004861,0.00 021017,-0.00004816,0.00012029,-0.00006973,0.00004085,-0.00010124,0.000 05848,-0.00004106,0.00001175,-0.00007446,0.00004628,-0.00003271,0.0000 0573,-0.00001016,0.00001014,-0.00005790,0.00003013,-0.00001606,-0.0007 9821,-0.00102703,0.00000746,-0.00033582,-0.00025091,0.00027277,-0.0003 0324,0.00015206,-0.00006122,0.00018261,-0.00006176,0.00000541,-0.00006 660,0.00000992,0.00022114,-0.00024953,-0.00078588,0.00000466,0.0000041 4,0.00000051,-0.00000164,-0.00000175,-0.00001384,-0.00000395,0.0001731 0,0.00003174,-0.00026553,0.00023031,0.00146940,0.00067609,-0.00001455, 0.00014221,0.00002069,0.00000723,-0.00000361,0.00001514,-0.00000258,0. 00000454,-0.00000713,-0.00000746,0.00000453,-0.00000272,0.00001724,-0. 00001142,0.00000087,0.00004256,0.00003244,-0.00000663,0.00001201,0.000 00434,-0.00001035,-0.00001416,-0.00000476,-0.00001643,-0.00000305,-0.0 0002701,-0.00003729,0.00001108,0.00007981,0.00006302,-0.00161892,-0.00 542997,0.01748544,0.00147654,-0.00502358,0.01516719,-0.00049481,0.0752 6790,0.00002929,-0.00021608,-0.00010490,-0.00017153,-0.00018284,0.0000 4740,0.00012694,-0.00004227,-0.00008516,-0.00037543,-0.00031183,0.0001 1957,0.00000736,-0.00001953,0.00001922,0.00001061,-0.00000439,0.000017 24,-0.00003255,-0.00000942,0.00000808,0.00021382,-0.00052932,0.0004765 6,-0.00004867,0.00003239,-0.00004420,0.00000305,-0.00001730,0.00001179 ,-0.00001092,0.00002221,-0.00001120,0.00003338,-0.00004237,0.00002659, 0.00046123,0.00087981,-0.00040323,-0.00011992,0.00461491,-0.01765943,- 0.00451943,0.07310340,-0.29031564,-0.00066329,-0.00322386,-0.00097770, -0.00031815,0.00039977,-0.00067700,0.00055448,0.00015043,-0.00053536,0 .00006975,-0.00004675,0.00006492,0.00025092,-0.00008602,0.00016388,-0. 00008765,0.00005593,-0.00012514,0.00007125,-0.00003910,0.00001702,-0.0 0009566,0.00005609,-0.00005252,0.00001353,-0.00001285,0.00001869,-0.00 008742,0.00004097,-0.00003069,0.00029462,0.00075581,0.00005264,-0.0000 6205,0.00049424,0.00032986,-0.00018506,0.00005351,0.00015054,0.0000720 1,-0.00008074,-0.00016168,-0.00008937,-0.00006905,0.00023373,0.0007078 7,0.00029825,0.00016850,0.00000029,-0.00000262,-0.00000054,0.00000581, -0.00001767,-0.00000116,0.00029218,0.00011844,-0.00002532,0.00023128,0 .00024371,0.00068552,-0.00001478,0.00013162,0.00001267,0.00000814,-0.0 0000588,0.00001921,-0.00000451,0.00000447,-0.00001018,-0.00001028,0.00 000607,-0.00000362,0.00002693,-0.00001811,0.00000237,-0.00003402,-0.00 004835,-0.00005170,0.00000841,0.00000745,-0.00000462,-0.00000735,-0.00 000100,-0.00001351,-0.00000750,-0.00001631,-0.00001410,0.00000934,0.00 008424,0.00004369,-0.00004185,0.00101065,-0.00308370,0.00013300,0.0015 4123,-0.00431726,0.00335189,-0.07906197,0.31601984\\0.00000381,-0.0000 0324,-0.00000502,0.00000154,-0.00000099,-0.00000163,0.00001301,-0.0000 0362,-0.00000726,0.00000192,-0.00000056,-0.00000291,-0.00000887,-0.000 00670,-0.00000460,-0.00000544,0.00000630,0.00000248,-0.00000068,-0.000 00200,0.00001795,0.00000171,-0.00000005,-0.00000438,-0.00000747,0.0000 0905,-0.00000676,0.00001375,0.00001006,-0.00001407,-0.00001566,-0.0000 1112,0.00000162,0.00000669,0.00000559,-0.00000090,-0.00001962,-0.00000 781,0.00000648,0.00002540,0.00000965,-0.00000229,-0.00000649,-0.000004 77,0.00000073,-0.00001068,-0.00000346,0.00000507,0.00000255,0.00000081 ,0.00000352,-0.00000274,-0.00000472,0.00000284,0.00000811,-0.00000658, 0.00001494,0.00000304,0.00000107,-0.00000298,0.00000215,-0.00000281,-0 .00000100,-0.00000349,0.00000452,-0.00000609,0.00000333,0.00000182,-0. 00000227,-0.00000678,0.00000466,0.00000418,-0.00000221,0.00000278,0.00 000199,0.00001104,-0.00000548,-0.00000345,0.00000712,-0.00000570,0.000 00268,-0.00002458,0.00001106,0.00000800,0.00001578,-0.00000614,-0.0000 0622,-0.00000309,-0.00000158,0.00000780,-0.00000718,0.00000600,-0.0000 0886,-0.00000133,0.00000132,0.00000295,0.00000181,0.00000225,-0.000004 03,-0.00000141,0.00000360,-0.00000215,-0.00000054,0.00000093,-0.000001 74,-0.00000201,-0.00000120,-0.00000152,-0.00000242,0.00000127,0.000001 42,-0.00000017,0.00000043,0.00000209,0.00000197,0.00000187,0.00000185, 0.00000159,-0.00000015,0.00000158,-0.00000034,0.00000207,0.00000243,0. 00000167,-0.00000163,0.00000127,-0.00000090,-0.00000174,-0.00000070,-0 .00000237,0.00000086,-0.00000279,-0.00000194,-0.00000153,0.00000177,0. 00000433,0.00000058,0.00000079,0.00000278,-0.00000237,-0.00000090,0.00 000330,-0.00000257,-0.00000191\\\@ MARY HAD A LITTLE LAMB HIS FEET WERE BLACK AS SOOT, AND EVERYWHERE THAT MARY WENT HIS SOOTY FOOT HE PUT. -- NONAME Job cpu time: 1 days 4 hours 8 minutes 22.6 seconds. Elapsed time: 0 days 7 hours 2 minutes 35.8 seconds. File lengths (MBytes): RWF= 2761 Int= 0 D2E= 0 Chk= 67 Scr= 1 Normal termination of Gaussian 16 at Sat Feb 17 19:37:55 2024.