Entering Gaussian System, Link 0=g16 Input=Isavuconazole_GALJUC_2113413_B3LYP_6311Gdp_opt_acetonitrile.com Output=Isavuconazole_GALJUC_2113413_B3LYP_6311Gdp_opt_acetonitrile.log Initial command: /opt/g16/l1.exe "/tmp/Gau-74901.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= 74903. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2016, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision A.03, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016. ****************************************** Gaussian 16: ES64L-G16RevA.03 25-Dec-2016 14-Feb-2024 ****************************************** %mem=3000mb %nproc=4 Will use up to 4 processors via shared memory. ---------------------------------------------------------------------- # b3lyp/6-311++g(d,p) nosymm opt freq scrf(cpcm, solvent=acetonitrile) ---------------------------------------------------------------------- 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=2,74=-5/1,2,3; 4//1; 5/5=2,38=5,53=2/2; 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=2,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=2/2; 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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 = 0.02221 SCF Done: E(RB3LYP) = -1795.82650613 A.U. after 16 cycles NFock= 16 Conv=0.28D-08 -V/T= 2.0034 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.90285 -24.70865 -24.70373 -19.13645 -14.41383 Alpha occ. eigenvalues -- -14.35157 -14.33878 -14.32966 -14.32042 -10.27835 Alpha occ. eigenvalues -- -10.27461 -10.27343 -10.26243 -10.24991 -10.23489 Alpha occ. eigenvalues -- -10.23293 -10.23074 -10.23011 -10.22939 -10.22145 Alpha occ. eigenvalues -- -10.21759 -10.21638 -10.21447 -10.20745 -10.20703 Alpha occ. eigenvalues -- -10.20371 -10.20200 -10.19999 -10.19922 -10.19745 Alpha occ. eigenvalues -- -10.17349 -7.98893 -5.95156 -5.94787 -5.94529 Alpha occ. eigenvalues -- -1.24483 -1.24313 -1.09548 -1.05348 -0.99292 Alpha occ. eigenvalues -- -0.93221 -0.92218 -0.89387 -0.89225 -0.85993 Alpha occ. eigenvalues -- -0.83681 -0.82168 -0.81299 -0.79048 -0.77753 Alpha occ. eigenvalues -- -0.77220 -0.75482 -0.74282 -0.68901 -0.67321 Alpha occ. eigenvalues -- -0.65697 -0.64911 -0.64066 -0.64049 -0.62138 Alpha occ. eigenvalues -- -0.61072 -0.60392 -0.57465 -0.57334 -0.55903 Alpha occ. eigenvalues -- -0.55390 -0.55053 -0.53494 -0.52999 -0.51152 Alpha occ. eigenvalues -- -0.50537 -0.49449 -0.49338 -0.48556 -0.48316 Alpha occ. eigenvalues -- -0.47550 -0.47151 -0.46309 -0.45713 -0.45540 Alpha occ. eigenvalues -- -0.44807 -0.44686 -0.44518 -0.44084 -0.43750 Alpha occ. eigenvalues -- -0.43080 -0.41988 -0.41602 -0.41524 -0.40389 Alpha occ. eigenvalues -- -0.39649 -0.39210 -0.39061 -0.38457 -0.38065 Alpha occ. eigenvalues -- -0.37587 -0.37407 -0.36746 -0.36528 -0.35527 Alpha occ. eigenvalues -- -0.35260 -0.34914 -0.31686 -0.31089 -0.30595 Alpha occ. eigenvalues -- -0.30045 -0.29894 -0.29811 -0.28384 -0.28142 Alpha occ. eigenvalues -- -0.27757 -0.26156 -0.24502 Alpha virt. eigenvalues -- -0.08029 -0.05104 -0.04234 -0.03395 -0.02513 Alpha virt. eigenvalues -- -0.01829 -0.01236 -0.00857 -0.00034 0.00400 Alpha virt. eigenvalues -- 0.00740 0.00805 0.01086 0.01131 0.01402 Alpha virt. eigenvalues -- 0.02088 0.02256 0.02370 0.02628 0.02867 Alpha virt. eigenvalues -- 0.02996 0.03424 0.03974 0.04297 0.04462 Alpha virt. eigenvalues -- 0.05074 0.05193 0.05456 0.05556 0.06057 Alpha virt. eigenvalues -- 0.06218 0.06439 0.07020 0.07210 0.07355 Alpha virt. eigenvalues -- 0.07693 0.07933 0.08281 0.08397 0.08753 Alpha virt. eigenvalues -- 0.09128 0.09274 0.09841 0.09924 0.10038 Alpha virt. eigenvalues -- 0.10312 0.10418 0.10634 0.10838 0.11106 Alpha virt. eigenvalues -- 0.11331 0.11616 0.11828 0.12051 0.12145 Alpha virt. eigenvalues -- 0.12419 0.12593 0.12748 0.12806 0.12998 Alpha virt. eigenvalues -- 0.13074 0.13315 0.13458 0.13548 0.13683 Alpha virt. eigenvalues -- 0.13964 0.14091 0.14385 0.14558 0.14903 Alpha virt. eigenvalues -- 0.14985 0.15082 0.15478 0.15570 0.15812 Alpha virt. eigenvalues -- 0.15987 0.16267 0.16329 0.16492 0.16801 Alpha virt. eigenvalues -- 0.17111 0.17280 0.17385 0.17656 0.17962 Alpha virt. eigenvalues -- 0.18388 0.18556 0.18676 0.18799 0.18902 Alpha virt. eigenvalues -- 0.19197 0.19380 0.19842 0.19964 0.20223 Alpha virt. eigenvalues -- 0.20510 0.20614 0.20810 0.21006 0.21208 Alpha virt. eigenvalues -- 0.21787 0.21988 0.22075 0.22347 0.22589 Alpha virt. eigenvalues -- 0.22834 0.22996 0.23276 0.23484 0.23659 Alpha virt. eigenvalues -- 0.24219 0.24383 0.24403 0.24541 0.24924 Alpha virt. eigenvalues -- 0.25031 0.25271 0.25382 0.25623 0.25833 Alpha virt. eigenvalues -- 0.26207 0.26355 0.26487 0.26717 0.26863 Alpha virt. eigenvalues -- 0.27147 0.27216 0.27363 0.27584 0.27901 Alpha virt. eigenvalues -- 0.28047 0.28305 0.28350 0.28884 0.29022 Alpha virt. eigenvalues -- 0.29258 0.29444 0.29653 0.29944 0.30187 Alpha virt. eigenvalues -- 0.30459 0.30691 0.30980 0.31171 0.31516 Alpha virt. eigenvalues -- 0.31675 0.31844 0.32257 0.32528 0.32909 Alpha virt. eigenvalues -- 0.33053 0.33349 0.33713 0.33861 0.34317 Alpha virt. eigenvalues -- 0.34534 0.34776 0.35222 0.35365 0.35689 Alpha virt. eigenvalues -- 0.36151 0.36401 0.36630 0.36884 0.37134 Alpha virt. eigenvalues -- 0.37645 0.37919 0.38314 0.38809 0.39115 Alpha virt. eigenvalues -- 0.39377 0.40015 0.40438 0.41059 0.41324 Alpha virt. eigenvalues -- 0.41507 0.42010 0.42381 0.42686 0.42976 Alpha virt. eigenvalues -- 0.43550 0.44154 0.44601 0.44824 0.45230 Alpha virt. eigenvalues -- 0.45741 0.46237 0.46342 0.47004 0.47720 Alpha virt. eigenvalues -- 0.48060 0.48832 0.49288 0.50165 0.50749 Alpha virt. eigenvalues -- 0.51197 0.52282 0.52444 0.53037 0.53820 Alpha virt. eigenvalues -- 0.54163 0.54517 0.55025 0.55405 0.55662 Alpha virt. eigenvalues -- 0.56839 0.57110 0.57380 0.57957 0.58323 Alpha virt. eigenvalues -- 0.58669 0.58876 0.59146 0.59763 0.60082 Alpha virt. eigenvalues -- 0.60189 0.60950 0.61070 0.61692 0.61983 Alpha virt. eigenvalues -- 0.62140 0.63228 0.63398 0.63536 0.63778 Alpha virt. eigenvalues -- 0.64461 0.64803 0.65052 0.65686 0.66219 Alpha virt. eigenvalues -- 0.66324 0.66593 0.67096 0.67361 0.68262 Alpha virt. eigenvalues -- 0.68551 0.69042 0.69567 0.69985 0.70311 Alpha virt. eigenvalues -- 0.70490 0.71245 0.71861 0.72181 0.72515 Alpha virt. eigenvalues -- 0.72590 0.73511 0.74278 0.74779 0.75056 Alpha virt. eigenvalues -- 0.75617 0.76352 0.76485 0.76939 0.76964 Alpha virt. eigenvalues -- 0.77236 0.77987 0.78213 0.78725 0.79201 Alpha virt. eigenvalues -- 0.79810 0.80471 0.80900 0.81097 0.81838 Alpha virt. eigenvalues -- 0.81931 0.83122 0.83367 0.83838 0.84743 Alpha virt. eigenvalues -- 0.85078 0.85662 0.86198 0.86494 0.87313 Alpha virt. eigenvalues -- 0.87814 0.88243 0.88336 0.88540 0.88809 Alpha virt. eigenvalues -- 0.89525 0.89657 0.89994 0.90525 0.91084 Alpha virt. eigenvalues -- 0.91375 0.91957 0.92655 0.94033 0.94078 Alpha virt. eigenvalues -- 0.94428 0.94900 0.95319 0.95645 0.96030 Alpha virt. eigenvalues -- 0.96186 0.97234 0.97422 0.97692 0.98711 Alpha virt. eigenvalues -- 0.99279 0.99428 0.99763 1.00134 1.00321 Alpha virt. eigenvalues -- 1.01252 1.02061 1.02834 1.03235 1.03595 Alpha virt. eigenvalues -- 1.04048 1.04341 1.05204 1.05288 1.05745 Alpha virt. eigenvalues -- 1.05983 1.06857 1.07069 1.07611 1.08361 Alpha virt. eigenvalues -- 1.08832 1.09450 1.11383 1.11557 1.12921 Alpha virt. eigenvalues -- 1.12927 1.13713 1.13988 1.14924 1.15751 Alpha virt. eigenvalues -- 1.17658 1.18077 1.18750 1.19444 1.22293 Alpha virt. eigenvalues -- 1.22905 1.24805 1.25068 1.26601 1.27331 Alpha virt. eigenvalues -- 1.27449 1.28417 1.28973 1.29423 1.29934 Alpha virt. eigenvalues -- 1.31156 1.31503 1.32949 1.33472 1.34155 Alpha virt. eigenvalues -- 1.34315 1.36094 1.36267 1.38258 1.39918 Alpha virt. eigenvalues -- 1.40681 1.42137 1.42815 1.44163 1.44194 Alpha virt. eigenvalues -- 1.44983 1.45509 1.46647 1.47006 1.48389 Alpha virt. eigenvalues -- 1.49031 1.49745 1.50619 1.50746 1.51325 Alpha virt. eigenvalues -- 1.51512 1.51934 1.52029 1.53255 1.53572 Alpha virt. eigenvalues -- 1.54393 1.54855 1.55359 1.55712 1.57063 Alpha virt. eigenvalues -- 1.57147 1.57567 1.57843 1.59523 1.59984 Alpha virt. eigenvalues -- 1.60573 1.61286 1.61610 1.62320 1.62745 Alpha virt. eigenvalues -- 1.62947 1.63790 1.65097 1.65494 1.66317 Alpha virt. eigenvalues -- 1.67150 1.67642 1.68513 1.68781 1.69361 Alpha virt. eigenvalues -- 1.69686 1.69909 1.70431 1.71585 1.72128 Alpha virt. eigenvalues -- 1.72718 1.73507 1.73797 1.74187 1.74997 Alpha virt. eigenvalues -- 1.75738 1.75891 1.76422 1.76982 1.77253 Alpha virt. eigenvalues -- 1.78481 1.79079 1.79678 1.81185 1.81681 Alpha virt. eigenvalues -- 1.82290 1.83578 1.84939 1.86500 1.87365 Alpha virt. eigenvalues -- 1.88396 1.88713 1.90465 1.90712 1.91244 Alpha virt. eigenvalues -- 1.91600 1.92169 1.92786 1.93065 1.94594 Alpha virt. eigenvalues -- 1.94732 1.95764 1.96126 1.96576 1.96795 Alpha virt. eigenvalues -- 1.97536 1.98208 1.98440 1.99466 2.00437 Alpha virt. eigenvalues -- 2.01606 2.02466 2.04720 2.04967 2.05415 Alpha virt. eigenvalues -- 2.05676 2.07624 2.07728 2.08300 2.08782 Alpha virt. eigenvalues -- 2.09185 2.09517 2.09791 2.10730 2.11749 Alpha virt. eigenvalues -- 2.12805 2.13476 2.14197 2.14610 2.15385 Alpha virt. eigenvalues -- 2.17740 2.17954 2.20401 2.20684 2.22164 Alpha virt. eigenvalues -- 2.22283 2.25140 2.25194 2.26803 2.27387 Alpha virt. eigenvalues -- 2.28870 2.29584 2.30759 2.31616 2.33422 Alpha virt. eigenvalues -- 2.34119 2.34480 2.35237 2.36877 2.38006 Alpha virt. eigenvalues -- 2.39873 2.40963 2.41780 2.43189 2.44149 Alpha virt. eigenvalues -- 2.45044 2.45574 2.45718 2.46223 2.47198 Alpha virt. eigenvalues -- 2.50766 2.53045 2.54041 2.55955 2.57075 Alpha virt. eigenvalues -- 2.59267 2.60239 2.61364 2.61525 2.61588 Alpha virt. eigenvalues -- 2.62576 2.63337 2.63464 2.63573 2.64783 Alpha virt. eigenvalues -- 2.65342 2.66274 2.67508 2.67734 2.68934 Alpha virt. eigenvalues -- 2.69762 2.70376 2.71039 2.71406 2.72698 Alpha virt. eigenvalues -- 2.73618 2.74013 2.74871 2.76012 2.76274 Alpha virt. eigenvalues -- 2.76767 2.76847 2.77849 2.78452 2.78614 Alpha virt. eigenvalues -- 2.80147 2.80384 2.80678 2.81757 2.82137 Alpha virt. eigenvalues -- 2.82691 2.83029 2.84363 2.84925 2.85279 Alpha virt. eigenvalues -- 2.86672 2.88309 2.88667 2.90503 2.90694 Alpha virt. eigenvalues -- 2.91040 2.91866 2.92825 2.93024 2.93779 Alpha virt. eigenvalues -- 2.95264 2.96578 2.97003 2.97832 2.98835 Alpha virt. eigenvalues -- 3.00164 3.00815 3.01640 3.02381 3.05384 Alpha virt. eigenvalues -- 3.06414 3.06940 3.07813 3.08237 3.08959 Alpha virt. eigenvalues -- 3.10402 3.13023 3.13556 3.13948 3.17128 Alpha virt. eigenvalues -- 3.18166 3.18966 3.19474 3.19728 3.20903 Alpha virt. eigenvalues -- 3.23222 3.24053 3.25657 3.27270 3.30381 Alpha virt. eigenvalues -- 3.34770 3.36315 3.37516 3.40782 3.42258 Alpha virt. eigenvalues -- 3.43369 3.47256 3.49583 3.52218 3.53649 Alpha virt. eigenvalues -- 3.54381 3.55191 3.57302 3.58237 3.61084 Alpha virt. eigenvalues -- 3.65834 3.67713 3.68975 3.69798 3.74548 Alpha virt. eigenvalues -- 3.77735 3.79118 3.80365 3.80614 3.82296 Alpha virt. eigenvalues -- 3.82994 3.84138 3.85684 3.88232 3.91073 Alpha virt. eigenvalues -- 3.92205 3.94425 3.95184 3.97190 3.97322 Alpha virt. eigenvalues -- 3.97776 3.98689 4.01137 4.01623 4.03332 Alpha virt. eigenvalues -- 4.04858 4.06096 4.07621 4.08990 4.12613 Alpha virt. eigenvalues -- 4.12957 4.14936 4.17472 4.19560 4.20239 Alpha virt. eigenvalues -- 4.23440 4.25226 4.36182 4.46463 4.47573 Alpha virt. eigenvalues -- 4.59699 4.60979 4.64786 4.80811 4.82422 Alpha virt. eigenvalues -- 4.84512 4.86238 4.88413 5.07255 5.09821 Alpha virt. eigenvalues -- 5.21532 5.43322 5.52448 5.73135 6.33891 Alpha virt. eigenvalues -- 6.38683 6.44644 6.51994 6.71179 6.80736 Alpha virt. eigenvalues -- 8.04243 17.30644 17.48813 17.53807 23.55923 Alpha virt. eigenvalues -- 23.58926 23.75625 23.76652 23.85549 23.85849 Alpha virt. eigenvalues -- 23.88262 23.90457 23.92452 23.93437 23.93829 Alpha virt. eigenvalues -- 23.94696 23.99407 24.01060 24.01219 24.04880 Alpha virt. eigenvalues -- 24.08138 24.08788 24.09397 24.16033 24.17037 Alpha virt. eigenvalues -- 24.44781 35.48269 35.53793 35.64506 35.68398 Alpha virt. eigenvalues -- 35.88182 50.01835 66.80064 66.83435 189.22458 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 19.016734 0.000570 0.000006 -0.029244 -0.028593 0.011081 2 F 0.000570 8.998165 0.000137 -0.001100 -0.004638 0.000251 3 F 0.000006 0.000137 9.154539 0.000591 0.000574 0.000083 4 O -0.029244 -0.001100 0.000591 7.902565 0.004399 0.016217 5 N -0.028593 -0.004638 0.000574 0.004399 7.269961 0.088185 6 N 0.011081 0.000251 0.000083 0.016217 0.088185 7.034123 7 N -0.001109 -0.000363 0.000367 -0.003416 0.038912 -0.035672 8 N -0.132338 -0.000212 -0.000021 0.065048 0.000487 -0.007296 9 N 0.000040 0.000000 0.000000 -0.000000 -0.000000 0.000000 10 C 0.005363 -0.001795 0.000600 -0.000842 -0.077354 0.192173 11 C 0.010832 0.008956 -0.006528 -0.001916 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-0.023707 -0.136136 0.033781 -0.000549 28 C -5.514173 0.001066 -0.006140 -0.115317 0.017959 -0.000085 29 C 4.183963 -0.000441 0.011112 0.049082 0.015946 0.000009 30 C -11.377409 0.000074 0.008534 -0.049115 0.130798 0.000080 31 C 27.904403 -0.003356 -0.017527 0.244251 0.050204 0.000538 32 H -0.003356 0.470329 0.000229 -0.002406 -0.000354 -0.000001 33 H -0.017527 0.000229 0.481463 0.003458 0.005514 -0.000059 34 H 0.244251 -0.002406 0.003458 0.764227 0.041884 -0.001267 35 H 0.050204 -0.000354 0.005514 0.041884 0.709785 -0.000335 36 H 0.000538 -0.000001 -0.000059 -0.001267 -0.000335 0.436241 37 H 0.000168 -0.000006 0.000012 0.000913 -0.000065 -0.011245 38 H -0.000013 0.000003 0.000000 -0.000291 0.000016 0.001934 39 H -0.000078 -0.000034 0.000004 0.001668 0.000146 -0.000380 40 H -0.006965 0.000277 -0.000090 -0.062465 -0.006057 0.001714 41 H 0.043272 0.000493 -0.003445 -0.045800 -0.008286 0.000049 42 H 0.104908 -0.000010 -0.000329 0.000594 -0.000837 0.000000 43 H -0.468780 0.000004 0.000080 -0.000855 -0.001089 0.000000 44 H 0.246807 -0.000089 -0.016370 0.006095 -0.025707 0.000464 45 H -0.138427 -0.000939 0.003139 -0.004871 0.031612 0.001701 46 H -0.029559 -0.000082 0.000313 0.027029 0.019866 -0.000003 47 H -0.018085 0.000021 -0.000381 -0.011162 -0.041331 0.000125 48 H 0.055460 0.000022 -0.001246 -0.008741 -0.006097 0.000434 37 38 39 40 41 42 1 S 0.035517 -0.001491 -0.000253 0.001694 -0.001569 -0.000016 2 F -0.000002 0.000000 -0.000000 0.000052 0.000740 0.001424 3 F 0.000000 0.000000 -0.000000 0.000004 -0.027365 -0.023695 4 O -0.000093 0.000033 0.000171 0.001849 0.011862 -0.000127 5 N -0.000123 0.000022 0.000163 -0.001307 0.004088 0.000309 6 N 0.000097 0.000012 0.000120 -0.002380 -0.011481 0.000319 7 N -0.000013 -0.000000 0.000001 -0.000053 0.001875 -0.000178 8 N -0.000523 -0.000704 -0.001411 0.013508 -0.005244 -0.000005 9 N 0.000084 -0.000015 0.000998 -0.000660 -0.000000 0.000000 10 C -0.000019 0.000003 -0.000045 0.001383 -0.004160 -0.000002 11 C 0.000205 -0.000001 0.000064 -0.001234 -0.007157 0.000718 12 C 0.000950 -0.000226 0.000955 -0.018545 -0.002285 -0.002213 13 C 0.002076 0.000077 -0.002489 0.067741 0.022670 0.012754 14 C 0.000953 0.000147 0.003055 -0.025871 -0.006909 -0.003819 15 C -0.001691 0.000115 -0.000775 0.027429 0.018123 0.001894 16 C -0.026523 0.000972 -0.001063 0.001544 0.008872 0.001998 17 C -0.089540 0.022969 -0.000810 0.091900 0.003923 0.000039 18 C 0.032165 -0.016503 -0.002483 -0.028542 -0.003858 0.000006 19 C 0.017477 -0.090703 -0.101100 0.041944 0.000050 -0.000000 20 C -0.030346 0.034258 0.067211 -0.127638 -0.002869 0.000010 21 C 0.401037 -0.019131 0.030164 -0.023908 -0.000225 0.000002 22 C 0.036726 0.313828 0.067419 -0.042290 -0.000237 0.000000 23 C -0.012238 -0.012469 -0.022837 -0.093288 -0.000185 -0.000000 24 C -0.034690 0.052219 0.246792 0.136860 0.001021 -0.000007 25 C 0.013419 0.020834 0.006713 0.378143 0.000489 -0.000029 26 C 0.000360 -0.000051 -0.000861 -0.003633 -0.015164 0.097380 27 C 0.000081 0.000009 0.000072 0.005124 0.579315 -0.113830 28 C -0.000013 0.000002 -0.000001 0.004561 -0.219189 -0.225403 29 C 0.000001 -0.000000 -0.000013 -0.000249 -0.223769 0.590561 30 C 0.000005 0.000001 0.000018 0.000186 0.146248 -0.144015 31 C 0.000168 -0.000013 -0.000078 -0.006965 0.043272 0.104908 32 H -0.000006 0.000003 -0.000034 0.000277 0.000493 -0.000010 33 H 0.000012 0.000000 0.000004 -0.000090 -0.003445 -0.000329 34 H 0.000913 -0.000291 0.001668 -0.062465 -0.045800 0.000594 35 H -0.000065 0.000016 0.000146 -0.006057 -0.008286 -0.000837 36 H -0.011245 0.001934 -0.000380 0.001714 0.000049 0.000000 37 H 0.542284 -0.027324 0.003842 -0.007666 0.000005 0.000000 38 H -0.027324 0.494354 -0.004286 0.004713 -0.000001 0.000000 39 H 0.003842 -0.004286 0.498265 -0.031267 -0.000089 0.000000 40 H -0.007666 0.004713 -0.031267 0.576782 0.003074 -0.000004 41 H 0.000005 -0.000001 -0.000089 0.003074 0.516115 -0.006202 42 H 0.000000 0.000000 0.000000 -0.000004 -0.006202 0.484435 43 H -0.000000 0.000000 -0.000000 0.000011 0.003805 -0.019781 44 H 0.000002 -0.000018 -0.000024 0.000038 0.002018 -0.000004 45 H -0.001701 0.000131 0.000131 -0.003893 -0.002043 -0.000215 46 H 0.000171 -0.000041 0.000476 -0.009231 -0.008838 -0.000035 47 H -0.000263 0.000027 -0.000139 0.004233 0.001827 0.000162 48 H -0.000050 0.000003 -0.000007 0.000665 0.003809 -0.000581 43 44 45 46 47 48 1 S 0.000135 -0.019066 -0.103080 0.013910 -0.024524 -0.017905 2 F -0.016350 -0.014670 -0.002121 -0.001999 0.002065 -0.002654 3 F 0.001621 -0.000052 -0.000100 0.000055 -0.000119 -0.000488 4 O -0.000221 0.008060 0.001421 0.008559 -0.000715 0.001557 5 N -0.001836 -0.079420 0.044042 -0.003511 0.000689 0.002186 6 N -0.000735 -0.000271 -0.011766 0.001549 -0.000177 -0.000817 7 N -0.000036 0.002064 0.007013 -0.000008 0.000042 0.000232 8 N -0.000078 -0.004746 0.016582 0.019661 -0.007760 0.014068 9 N -0.000000 -0.000000 -0.000003 0.000003 -0.000000 0.000000 10 C -0.000112 -0.020469 -0.012771 -0.000618 0.000252 0.000122 11 C 0.002549 -0.028987 0.038931 0.001498 -0.001201 -0.005021 12 C -0.003876 0.484129 0.444642 0.016839 -0.018254 -0.034929 13 C 0.013805 -0.087956 -0.189941 -0.097244 0.026637 -0.077944 14 C -0.004925 -0.153801 0.161020 0.081832 -0.089867 -0.123116 15 C 0.003023 0.024504 -0.046065 0.379655 0.503209 0.463184 16 C -0.011114 0.090138 -0.006308 -0.042111 0.031519 -0.011284 17 C 0.000042 0.029925 0.110624 -0.028279 0.041911 0.010149 18 C -0.000748 -0.095004 -0.076479 0.054070 -0.106923 0.022411 19 C 0.000000 0.000059 0.001779 -0.000451 0.000099 -0.000028 20 C -0.000032 -0.005435 0.012297 0.009144 -0.003351 0.001014 21 C -0.000020 -0.003952 0.011615 0.005255 -0.003375 0.001332 22 C -0.000001 -0.000963 0.003862 0.001093 0.000410 -0.000056 23 C 0.000001 0.000389 0.001472 0.001461 -0.000495 -0.000308 24 C 0.000021 0.000261 0.004898 -0.008539 0.002080 -0.000845 25 C 0.000074 0.001453 -0.032431 0.007742 -0.003319 -0.004513 26 C 0.000847 -0.008842 -0.132575 -0.077785 0.045877 0.037093 27 C 0.087146 -0.010915 -0.004929 0.020543 0.003184 0.011444 28 C 0.096999 -0.012610 0.027536 0.003065 0.005219 -0.031143 29 C -0.204806 0.028658 -0.016534 0.003972 -0.000780 0.003740 30 C 0.785138 -0.047199 0.019862 -0.011351 -0.003049 0.051819 31 C -0.468780 0.246807 -0.138427 -0.029559 -0.018085 0.055460 32 H 0.000004 -0.000089 -0.000939 -0.000082 0.000021 0.000022 33 H 0.000080 -0.016370 0.003139 0.000313 -0.000381 -0.001246 34 H -0.000855 0.006095 -0.004871 0.027029 -0.011162 -0.008741 35 H -0.001089 -0.025707 0.031612 0.019866 -0.041331 -0.006097 36 H 0.000000 0.000464 0.001701 -0.000003 0.000125 0.000434 37 H -0.000000 0.000002 -0.001701 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 0.000476 -0.000139 -0.000007 40 H 0.000011 0.000038 -0.003893 -0.009231 0.004233 0.000665 41 H 0.003805 0.002018 -0.002043 -0.008838 0.001827 0.003809 42 H -0.019781 -0.000004 -0.000215 -0.000035 0.000162 -0.000581 43 H 0.492287 -0.001432 0.000553 -0.000142 0.000245 -0.000420 44 H -0.001432 0.548618 -0.068885 -0.002519 0.003807 -0.000150 45 H 0.000553 -0.068885 0.597455 0.002989 -0.005143 0.000332 46 H -0.000142 -0.002519 0.002989 0.503206 -0.035061 -0.030669 47 H 0.000245 0.003807 -0.005143 -0.035061 0.551934 -0.022581 48 H -0.000420 -0.000150 0.000332 -0.030669 -0.022581 0.543399 Mulliken charges: 1 1 S -0.341848 2 F -0.124840 3 F -0.177739 4 O -0.038060 5 N 0.207577 6 N -0.040363 7 N -0.201466 8 N 0.420292 9 N -0.252249 10 C -0.042286 11 C -0.147643 12 C -1.254225 13 C 0.401035 14 C -0.059064 15 C -0.815902 16 C 0.346263 17 C -0.080567 18 C -0.560827 19 C -1.809256 20 C 0.829064 21 C -0.381066 22 C -0.656298 23 C 2.250453 24 C -0.733159 25 C 0.045835 26 C 0.915807 27 C -0.066441 28 C -0.497671 29 C 0.114139 30 C -0.255030 31 C -0.939894 32 H 0.204671 33 H 0.233164 34 H 0.346740 35 H 0.273653 36 H 0.324404 37 H 0.155586 38 H 0.226588 39 H 0.241998 40 H 0.131801 41 H 0.232624 42 H 0.243823 43 H 0.249006 44 H 0.232065 45 H 0.315584 46 H 0.204120 47 H 0.172481 48 H 0.157120 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.341848 2 F -0.124840 3 F -0.177739 4 O 0.308681 5 N 0.207577 6 N -0.040363 7 N -0.201466 8 N 0.420292 9 N -0.252249 10 C 0.162385 11 C 0.085521 12 C -0.706576 13 C 0.401035 14 C 0.214589 15 C -0.282181 16 C 0.346263 17 C 0.243836 18 C -0.560827 19 C -1.809256 20 C 0.829064 21 C -0.225480 22 C -0.429710 23 C 2.250453 24 C -0.491161 25 C 0.177637 26 C 0.915807 27 C 0.166183 28 C -0.497671 29 C 0.357962 30 C -0.006023 31 C -0.939894 Electronic spatial extent (au): = 100230.9028 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -11.9197 Y= 1.1149 Z= -3.4457 Tot= 12.4577 Quadrupole moment (field-independent basis, Debye-Ang): XX= -207.6048 YY= -195.8002 ZZ= -242.1990 XY= -96.3411 XZ= -88.6554 YZ= -4.1485 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.5965 YY= 19.4011 ZZ= -26.9977 XY= -96.3411 XZ= -88.6554 YZ= -4.1485 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -314.9938 YYY= -5191.3233 ZZZ= -4048.0664 XYY= -999.5851 XXY= -1730.0475 XXZ= -1244.2518 XZZ= -1003.0553 YZZ= -1561.9434 YYZ= -1200.1678 XYZ= -539.2514 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4190.9183 YYYY= -96111.3641 ZZZZ= -61208.5033 XXXY= -2286.6565 XXXZ= -2920.1929 YYYX= -11733.3262 YYYZ= -27575.8508 ZZZX= -12581.8005 ZZZY= -24075.0520 XXYY= -16681.6387 XXZZ= -11215.5414 YYZZ= -21829.3238 XXYZ= -8595.3833 YYXZ= -4802.4511 ZZXY= -5262.9022 N-N= 3.101587389046D+03 E-N=-1.041095237300D+04 KE= 1.789717546170D+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 0.001135617 -0.000754379 0.000682315 2 9 0.001047549 -0.000334907 -0.000539239 3 9 0.004275412 -0.001354563 -0.002366216 4 8 0.003641013 -0.000179301 0.000986338 5 7 0.001322147 0.002521322 -0.002510812 6 7 0.001087079 0.001853061 -0.001582912 7 7 0.002823154 0.000110222 0.001633692 8 7 0.002291766 0.000015933 -0.000716336 9 7 0.001565410 -0.000937299 0.001351880 10 6 0.003124651 0.000215715 0.002386898 11 6 -0.005900104 -0.003503313 -0.000375739 12 6 -0.002944310 -0.001225882 -0.000238191 13 6 -0.002493350 0.001018317 -0.001191994 14 6 -0.000089188 0.000322883 0.000099565 15 6 0.000199761 0.000146910 -0.000243693 16 6 -0.001979605 0.000600181 0.000477679 17 6 -0.000245355 0.000130036 -0.000275662 18 6 -0.000445730 0.000283218 -0.000078006 19 6 -0.002385844 0.001494063 -0.002251498 20 6 -0.000581969 0.000175400 -0.000403097 21 6 -0.000676492 0.000515446 0.001120352 22 6 -0.000343298 0.000047402 0.001604875 23 6 -0.000044296 0.000019810 0.000065336 24 6 0.001665513 -0.000666278 -0.001013928 25 6 0.000743695 -0.000232866 -0.000313982 26 6 -0.000160251 0.000286669 0.000464051 27 6 0.000636702 0.000116486 -0.000516116 28 6 -0.005354151 0.001727018 0.003166843 29 6 0.000717101 -0.000249644 -0.000411354 30 6 -0.000180088 -0.000032061 0.000253800 31 6 -0.000546096 0.000261726 -0.000039929 32 1 0.000306245 0.000079521 0.000213907 33 1 -0.000293658 -0.000164058 0.000378130 34 1 -0.001670921 -0.001662960 0.000789746 35 1 0.000501499 -0.000411427 0.000198145 36 1 -0.000347118 0.000210300 0.000045056 37 1 0.000221654 -0.000408432 0.000122526 38 1 -0.000580378 0.000261446 -0.000165059 39 1 -0.000181209 0.000045864 -0.000475369 40 1 0.000341983 -0.000312129 0.000128188 41 1 -0.000108188 -0.000163525 -0.000477467 42 1 -0.000479448 0.000196333 -0.000044684 43 1 0.000307111 -0.000033129 -0.000292194 44 1 0.000666678 -0.000275838 0.000642697 45 1 -0.000578302 0.000252783 -0.000421367 46 1 -0.000025410 -0.000407118 0.000074892 47 1 0.000224226 0.000425348 0.000077274 48 1 -0.000211207 -0.000024307 -0.000019343 ------------------------------------------------------------------- Cartesian Forces: Max 0.005900104 RMS 0.001322434 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005132462 RMS 0.000819776 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=-9.25115342D-04 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05636657 RMS(Int)= 0.00065758 Iteration 2 RMS(Cart)= 0.00111795 RMS(Int)= 0.00000896 Iteration 3 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000895 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31318 -0.00062 0.00000 -0.00207 -0.00207 3.31111 R2 3.26319 -0.00108 0.00000 -0.00344 -0.00344 3.25975 R3 2.58693 -0.00122 0.00000 -0.00238 -0.00238 2.58455 R4 2.55770 0.00506 0.00000 0.00930 0.00930 2.56700 R5 2.66805 0.00296 0.00000 0.00675 0.00675 2.67480 R6 1.83800 0.00162 0.00000 0.00306 0.00306 1.84106 R7 2.56879 0.00212 0.00000 0.00363 0.00363 2.57242 R8 2.55691 -0.00359 0.00000 -0.00685 -0.00685 2.55006 R9 2.74305 0.00268 0.00000 0.00704 0.00704 2.75008 R10 2.49699 0.00010 0.00000 0.00023 0.00023 2.49722 R11 2.57352 0.00018 0.00000 0.00072 0.00072 2.57424 R12 2.49332 0.00513 0.00000 0.00841 0.00841 2.50173 R13 2.45905 0.00084 0.00000 0.00132 0.00133 2.46037 R14 2.61489 0.00044 0.00000 0.00100 0.00100 2.61589 R15 2.18417 0.00227 0.00000 0.00174 0.00174 2.18591 R16 2.03936 0.00038 0.00000 0.00105 0.00105 2.04041 R17 2.03896 -0.00019 0.00000 -0.00051 -0.00051 2.03845 R18 2.95366 -0.00003 0.00000 -0.00013 -0.00013 2.95354 R19 2.06009 -0.00084 0.00000 -0.00241 -0.00241 2.05768 R20 2.05776 -0.00040 0.00000 -0.00113 -0.00113 2.05662 R21 2.97926 -0.00091 0.00000 -0.00356 -0.00356 2.97570 R22 2.89648 0.00090 0.00000 0.00307 0.00307 2.89954 R23 2.91430 -0.00005 0.00000 -0.00019 -0.00019 2.91411 R24 2.85422 -0.00024 0.00000 -0.00076 -0.00076 2.85346 R25 2.06305 -0.00067 0.00000 -0.00194 -0.00194 2.06111 R26 2.06083 0.00022 0.00000 0.00064 0.00064 2.06147 R27 2.06388 -0.00040 0.00000 -0.00115 -0.00115 2.06273 R28 2.06202 0.00001 0.00000 0.00004 0.00004 2.06206 R29 2.59034 0.00017 0.00000 0.00031 0.00030 2.59065 R30 2.03705 0.00018 0.00000 0.00049 0.00049 2.03754 R31 2.78457 -0.00031 0.00000 -0.00088 -0.00088 2.78370 R32 2.70245 -0.00133 0.00000 -0.00325 -0.00325 2.69920 R33 2.65241 0.00116 0.00000 0.00255 0.00255 2.65497 R34 2.65080 0.00141 0.00000 0.00309 0.00309 2.65389 R35 2.61941 -0.00038 0.00000 -0.00078 -0.00078 2.61863 R36 2.04715 -0.00031 0.00000 -0.00086 -0.00086 2.04629 R37 2.65128 0.00119 0.00000 0.00264 0.00264 2.65392 R38 2.04636 -0.00007 0.00000 -0.00021 -0.00021 2.04615 R39 2.64891 0.00100 0.00000 0.00221 0.00221 2.65112 R40 2.62189 -0.00048 0.00000 -0.00100 -0.00100 2.62089 R41 2.04645 0.00001 0.00000 0.00003 0.00003 2.04648 R42 2.04434 -0.00008 0.00000 -0.00021 -0.00021 2.04412 R43 2.64279 0.00044 0.00000 0.00100 0.00100 2.64379 R44 2.63764 0.00021 0.00000 0.00051 0.00051 2.63815 R45 2.61740 -0.00034 0.00000 -0.00072 -0.00072 2.61668 R46 2.04179 -0.00019 0.00000 -0.00053 -0.00053 2.04126 R47 2.61778 -0.00043 0.00000 -0.00095 -0.00095 2.61683 R48 2.63077 -0.00041 0.00000 -0.00092 -0.00092 2.62985 R49 2.04514 0.00005 0.00000 0.00013 0.00013 2.04527 R50 2.61632 0.00007 0.00000 0.00016 0.00016 2.61648 R51 2.04592 -0.00013 0.00000 -0.00036 -0.00036 2.04556 A1 1.55778 0.00029 0.00000 0.00066 0.00067 1.55845 A2 1.88317 -0.00159 0.00000 -0.00991 -0.00991 1.87326 A3 1.90605 -0.00059 0.00000 -0.00328 -0.00329 1.90276 A4 2.10491 0.00210 0.00000 0.00884 0.00885 2.11376 A5 2.27221 -0.00151 0.00000 -0.00556 -0.00555 2.26665 A6 1.79120 0.00266 0.00000 0.01005 0.01006 1.80126 A7 1.79157 0.00122 0.00000 0.00690 0.00690 1.79847 A8 1.96913 -0.00116 0.00000 -0.00411 -0.00410 1.96503 A9 2.00717 -0.00284 0.00000 -0.01175 -0.01175 1.99542 A10 2.12380 0.00144 0.00000 0.00600 0.00600 2.12979 A11 2.15220 0.00140 0.00000 0.00576 0.00576 2.15795 A12 1.92879 -0.00045 0.00000 -0.00191 -0.00192 1.92687 A13 2.14953 -0.00019 0.00000 -0.00162 -0.00162 2.14791 A14 2.20485 0.00064 0.00000 0.00352 0.00352 2.20837 A15 1.98656 -0.00086 0.00000 -0.00337 -0.00337 1.98318 A16 1.90137 -0.00024 0.00000 -0.00532 -0.00532 1.89605 A17 1.84711 0.00080 0.00000 0.00840 0.00841 1.85552 A18 1.92397 0.00064 0.00000 0.00189 0.00188 1.92585 A19 1.90779 0.00009 0.00000 0.00248 0.00248 1.91027 A20 1.89370 -0.00042 0.00000 -0.00401 -0.00400 1.88970 A21 1.92020 0.00007 0.00000 -0.00283 -0.00289 1.91731 A22 1.92520 -0.00096 0.00000 -0.00987 -0.00992 1.91528 A23 1.86113 0.00073 0.00000 0.00949 0.00951 1.87064 A24 1.90342 -0.00002 0.00000 -0.00365 -0.00369 1.89973 A25 1.92298 -0.00043 0.00000 0.00061 0.00062 1.92360 A26 1.93079 0.00062 0.00000 0.00643 0.00645 1.93724 A27 1.95630 0.00050 0.00000 0.00103 0.00101 1.95732 A28 1.93655 -0.00139 0.00000 -0.01073 -0.01073 1.92583 A29 1.87902 0.00041 0.00000 0.00501 0.00502 1.88404 A30 1.91433 0.00058 0.00000 0.00100 0.00098 1.91531 A31 1.89446 -0.00042 0.00000 0.00064 0.00063 1.89509 A32 1.88083 0.00032 0.00000 0.00347 0.00348 1.88431 A33 1.93127 0.00043 0.00000 0.00348 0.00348 1.93474 A34 1.92321 -0.00054 0.00000 -0.00464 -0.00464 1.91857 A35 1.93229 0.00009 0.00000 0.00100 0.00099 1.93328 A36 1.89418 -0.00003 0.00000 -0.00100 -0.00100 1.89318 A37 1.89400 -0.00001 0.00000 0.00234 0.00233 1.89633 A38 1.88778 0.00006 0.00000 -0.00122 -0.00122 1.88656 A39 1.97859 0.00045 0.00000 0.00200 0.00199 1.98058 A40 2.12904 0.00107 0.00000 0.00424 0.00422 2.13326 A41 2.17538 -0.00151 0.00000 -0.00605 -0.00607 2.16930 A42 1.93100 -0.00013 0.00000 -0.00089 -0.00089 1.93011 A43 2.10483 -0.00029 0.00000 -0.00172 -0.00172 2.10311 A44 2.24704 0.00042 0.00000 0.00271 0.00270 2.24974 A45 1.98819 0.00056 0.00000 0.00234 0.00234 1.99053 A46 2.08930 -0.00015 0.00000 -0.00064 -0.00065 2.08865 A47 2.20555 -0.00041 0.00000 -0.00166 -0.00166 2.20390 A48 2.11680 -0.00045 0.00000 -0.00186 -0.00186 2.11495 A49 2.09713 -0.00009 0.00000 -0.00041 -0.00041 2.09673 A50 2.06924 0.00054 0.00000 0.00227 0.00227 2.07151 A51 2.11145 -0.00029 0.00000 -0.00115 -0.00115 2.11030 A52 2.09681 0.00044 0.00000 0.00245 0.00245 2.09926 A53 2.07475 -0.00015 0.00000 -0.00123 -0.00123 2.07352 A54 2.09447 -0.00065 0.00000 -0.00272 -0.00272 2.09175 A55 2.10013 -0.00034 0.00000 -0.00276 -0.00276 2.09736 A56 2.08854 0.00099 0.00000 0.00550 0.00550 2.09404 A57 2.09729 -0.00045 0.00000 -0.00187 -0.00187 2.09542 A58 2.10046 -0.00086 0.00000 -0.00354 -0.00354 2.09692 A59 2.08543 0.00131 0.00000 0.00541 0.00541 2.09084 A60 2.09596 -0.00093 0.00000 -0.00402 -0.00402 2.09194 A61 2.08851 0.00098 0.00000 0.00520 0.00520 2.09371 A62 2.09872 -0.00005 0.00000 -0.00119 -0.00119 2.09753 A63 2.10975 0.00002 0.00000 0.00022 0.00022 2.10997 A64 2.08190 0.00046 0.00000 0.00283 0.00283 2.08473 A65 2.09151 -0.00048 0.00000 -0.00306 -0.00306 2.08845 A66 2.09854 0.00082 0.00000 0.00317 0.00317 2.10171 A67 2.14909 -0.00001 0.00000 -0.00016 -0.00016 2.14892 A68 2.03548 -0.00081 0.00000 -0.00298 -0.00298 2.03250 A69 2.09446 -0.00000 0.00000 0.00008 0.00008 2.09453 A70 2.08738 0.00036 0.00000 0.00220 0.00220 2.08958 A71 2.10134 -0.00036 0.00000 -0.00226 -0.00227 2.09907 A72 2.06921 -0.00074 0.00000 -0.00291 -0.00291 2.06631 A73 2.07194 0.00002 0.00000 0.00015 0.00015 2.07209 A74 2.14203 0.00072 0.00000 0.00276 0.00276 2.14479 A75 2.05912 -0.00049 0.00000 -0.00237 -0.00237 2.05675 A76 2.10117 0.00077 0.00000 0.00445 0.00445 2.10563 A77 2.12289 -0.00028 0.00000 -0.00208 -0.00208 2.12081 A78 2.08004 0.00008 0.00000 0.00037 0.00037 2.08041 A79 2.12038 -0.00045 0.00000 -0.00275 -0.00275 2.11762 A80 2.08277 0.00037 0.00000 0.00238 0.00238 2.08515 A81 2.08436 -0.00035 0.00000 -0.00148 -0.00148 2.08288 A82 2.04360 -0.00014 0.00000 -0.00067 -0.00067 2.04293 A83 2.15523 0.00049 0.00000 0.00215 0.00215 2.15738 A84 3.13982 0.00011 0.00000 0.00638 0.00638 3.14620 A85 3.14455 -0.00013 0.00000 -0.00705 -0.00705 3.13751 D1 -0.00165 -0.00002 0.00000 -0.00237 -0.00238 -0.00403 D2 3.12088 0.00009 0.00000 0.00761 0.00765 3.12852 D3 0.00790 0.00001 0.00000 0.00112 0.00112 0.00902 D4 -3.10882 -0.00008 0.00000 -0.00269 -0.00268 -3.11150 D5 1.22354 0.00079 0.00000 0.05427 0.05429 1.27783 D6 -0.87706 0.00139 0.00000 0.06694 0.06691 -0.81015 D7 -2.97443 0.00075 0.00000 0.05902 0.05904 -2.91539 D8 -0.00166 -0.00000 0.00000 -0.00014 -0.00014 -0.00180 D9 3.13403 0.00001 0.00000 0.00072 0.00073 3.13475 D10 0.00036 0.00005 0.00000 0.00228 0.00228 0.00264 D11 -3.13525 0.00013 0.00000 0.00510 0.00508 -3.13017 D12 -3.13458 0.00003 0.00000 0.00124 0.00124 -3.13334 D13 0.01299 0.00010 0.00000 0.00405 0.00405 0.01704 D14 -1.65593 0.00006 0.00000 0.00532 0.00533 -1.65060 D15 2.47261 0.00002 0.00000 0.00925 0.00924 2.48185 D16 0.43949 0.00020 0.00000 0.01210 0.01211 0.45160 D17 1.47836 0.00008 0.00000 0.00642 0.00643 1.48479 D18 -0.67628 0.00004 0.00000 0.01035 0.01033 -0.66595 D19 -2.70940 0.00022 0.00000 0.01320 0.01320 -2.69620 D20 0.00249 -0.00006 0.00000 -0.00206 -0.00205 0.00044 D21 3.13688 -0.00002 0.00000 -0.00081 -0.00081 3.13607 D22 -0.00230 0.00009 0.00000 0.00340 0.00339 0.00109 D23 -3.13656 0.00005 0.00000 0.00212 0.00212 -3.13444 D24 0.00107 -0.00008 0.00000 -0.00327 -0.00328 -0.00221 D25 3.13645 -0.00016 0.00000 -0.00621 -0.00623 3.13022 D26 -0.00511 0.00003 0.00000 0.00295 0.00295 -0.00216 D27 -3.12704 -0.00012 0.00000 -0.00747 -0.00745 -3.13449 D28 0.01154 -0.00002 0.00000 -0.00208 -0.00207 0.00946 D29 3.13625 0.00001 0.00000 0.00040 0.00040 3.13665 D30 0.89708 0.00112 0.00000 0.07175 0.07176 0.96883 D31 3.01078 -0.00004 0.00000 0.05549 0.05549 3.06628 D32 -1.15004 0.00044 0.00000 0.06149 0.06149 -1.08855 D33 3.03938 0.00066 0.00000 0.06380 0.06380 3.10318 D34 -1.13009 -0.00049 0.00000 0.04754 0.04754 -1.08256 D35 0.99227 -0.00001 0.00000 0.05353 0.05353 1.04580 D36 -1.16377 0.00060 0.00000 0.06156 0.06157 -1.10221 D37 0.94993 -0.00056 0.00000 0.04530 0.04530 0.99524 D38 3.07230 -0.00008 0.00000 0.05130 0.05130 3.12360 D39 -1.06515 -0.00049 0.00000 -0.02273 -0.02271 -1.08786 D40 1.08164 -0.00039 0.00000 -0.02855 -0.02852 1.05312 D41 3.13583 -0.00053 0.00000 -0.02737 -0.02735 3.10849 D42 3.10738 0.00004 0.00000 -0.01074 -0.01076 3.09662 D43 -1.02902 0.00014 0.00000 -0.01655 -0.01656 -1.04558 D44 1.02518 0.00000 0.00000 -0.01537 -0.01539 1.00978 D45 0.98976 0.00020 0.00000 -0.01319 -0.01320 0.97656 D46 3.13654 0.00030 0.00000 -0.01901 -0.01901 3.11754 D47 -1.09244 0.00016 0.00000 -0.01782 -0.01784 -1.11028 D48 -0.02107 -0.00011 0.00000 0.02046 0.02048 -0.00059 D49 3.13449 -0.00015 0.00000 0.01776 0.01778 -3.13092 D50 2.06234 0.00017 0.00000 0.02300 0.02301 2.08535 D51 -1.06528 0.00013 0.00000 0.02030 0.02030 -1.04498 D52 -2.11483 0.00026 0.00000 0.02301 0.02300 -2.09183 D53 1.04073 0.00022 0.00000 0.02031 0.02029 1.06102 D54 1.02280 -0.00034 0.00000 0.00416 0.00416 1.02696 D55 3.11773 -0.00045 0.00000 0.00214 0.00214 3.11987 D56 -1.07784 -0.00067 0.00000 -0.00172 -0.00173 -1.07957 D57 -1.13648 0.00067 0.00000 0.01652 0.01652 -1.11996 D58 0.95844 0.00055 0.00000 0.01450 0.01450 0.97295 D59 3.04606 0.00034 0.00000 0.01063 0.01063 3.05669 D60 3.09591 0.00020 0.00000 0.01141 0.01141 3.10732 D61 -1.09235 0.00008 0.00000 0.00939 0.00939 -1.08296 D62 0.99527 -0.00013 0.00000 0.00552 0.00552 1.00079 D63 2.32084 0.00011 0.00000 0.03010 0.03010 2.35093 D64 -0.84203 0.00025 0.00000 0.04134 0.04133 -0.80070 D65 -1.79154 0.00020 0.00000 0.02467 0.02468 -1.76687 D66 1.32878 0.00034 0.00000 0.03591 0.03591 1.36469 D67 0.26774 0.00020 0.00000 0.02799 0.02799 0.29573 D68 -2.89512 0.00034 0.00000 0.03923 0.03923 -2.85590 D69 -0.01251 -0.00000 0.00000 0.00022 0.00022 -0.01230 D70 -3.13589 -0.00004 0.00000 -0.00247 -0.00247 -3.13836 D71 3.10163 0.00008 0.00000 0.00434 0.00434 3.10597 D72 -0.02175 0.00004 0.00000 0.00165 0.00166 -0.02010 D73 2.84466 0.00007 0.00000 0.00645 0.00645 2.85111 D74 -0.30087 0.00009 0.00000 0.00747 0.00747 -0.29339 D75 -0.31610 0.00012 0.00000 0.00930 0.00930 -0.30680 D76 2.82156 0.00013 0.00000 0.01033 0.01032 2.83188 D77 3.12484 0.00004 0.00000 0.00202 0.00202 3.12686 D78 -0.03777 0.00014 0.00000 0.00655 0.00655 -0.03122 D79 -0.01288 0.00002 0.00000 0.00102 0.00101 -0.01187 D80 3.10769 0.00012 0.00000 0.00555 0.00555 3.11324 D81 -3.12658 -0.00005 0.00000 -0.00270 -0.00270 -3.12928 D82 0.00836 -0.00008 0.00000 -0.00381 -0.00381 0.00455 D83 0.01118 -0.00004 0.00000 -0.00171 -0.00171 0.00947 D84 -3.13706 -0.00006 0.00000 -0.00282 -0.00282 -3.13988 D85 0.00566 0.00002 0.00000 0.00076 0.00076 0.00642 D86 3.13677 0.00005 0.00000 0.00210 0.00209 3.13886 D87 -3.11518 -0.00009 0.00000 -0.00375 -0.00375 -3.11893 D88 0.01594 -0.00005 0.00000 -0.00242 -0.00242 0.01352 D89 -3.14106 -0.00003 0.00000 -0.00118 -0.00118 3.14095 D90 0.00347 -0.00004 0.00000 -0.00187 -0.00187 0.00160 D91 0.01094 -0.00005 0.00000 -0.00246 -0.00246 0.00849 D92 -3.12771 -0.00007 0.00000 -0.00314 -0.00315 -3.13086 D93 3.13940 0.00001 0.00000 0.00049 0.00048 3.13988 D94 -0.00110 0.00006 0.00000 0.00255 0.00255 0.00144 D95 -0.00514 0.00002 0.00000 0.00118 0.00118 -0.00396 D96 3.13755 0.00007 0.00000 0.00324 0.00324 3.14079 D97 -0.00230 0.00001 0.00000 0.00063 0.00063 -0.00167 D98 -3.13720 0.00004 0.00000 0.00172 0.00172 -3.13548 D99 3.13820 -0.00003 0.00000 -0.00144 -0.00144 3.13676 D100 0.00329 -0.00001 0.00000 -0.00035 -0.00035 0.00294 D101 -3.13100 -0.00002 0.00000 -0.00130 -0.00130 -3.13230 D102 0.00630 0.00011 0.00000 0.00421 0.00422 0.01052 D103 -0.00249 0.00002 0.00000 0.00125 0.00125 -0.00125 D104 3.13481 0.00015 0.00000 0.00676 0.00677 3.14157 D105 -0.01061 0.00006 0.00000 0.00293 0.00293 -0.00768 D106 3.13023 0.00004 0.00000 0.00202 0.00202 3.13225 D107 -3.13870 0.00001 0.00000 0.00028 0.00028 -3.13842 D108 0.00214 -0.00001 0.00000 -0.00063 -0.00063 0.00151 D109 -3.14002 -0.00004 0.00000 -0.00184 -0.00185 3.14132 D110 0.00173 -0.00003 0.00000 -0.00130 -0.00130 0.00043 D111 0.00590 -0.00017 0.00000 -0.00741 -0.00741 -0.00150 D112 -3.13554 -0.00016 0.00000 -0.00686 -0.00686 3.14079 D113 3.14136 0.00003 0.00000 0.00117 0.00118 -3.14065 D114 -0.00147 0.00005 0.00000 0.00193 0.00193 0.00046 D115 -0.00039 0.00002 0.00000 0.00063 0.00063 0.00024 D116 3.13997 0.00003 0.00000 0.00138 0.00139 3.14135 D117 -0.00005 -0.00000 0.00000 0.00003 0.00003 -0.00003 D118 -3.14062 -0.00002 0.00000 -0.00054 -0.00054 -3.14116 D119 -3.14039 -0.00002 0.00000 -0.00074 -0.00074 -3.14113 D120 0.00222 -0.00003 0.00000 -0.00131 -0.00131 0.00091 D121 3.13997 -0.00002 0.00000 -0.00090 -0.00090 3.13908 D122 -0.00088 -0.00000 0.00000 -0.00001 -0.00001 -0.00088 D123 -0.00262 -0.00001 0.00000 -0.00035 -0.00035 -0.00297 D124 3.13971 0.00001 0.00000 0.00054 0.00055 3.14026 Item Value Threshold Converged? Maximum Force 0.005132 0.000450 NO RMS Force 0.000820 0.000300 NO Maximum Displacement 0.216179 0.001800 NO RMS Displacement 0.056410 0.001200 NO Predicted change in Energy=-4.891649D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.967605 7.992784 6.726161 2 9 0 -1.966393 10.861802 2.753735 3 9 0 2.414357 9.276707 -0.054316 4 8 0 1.078273 8.410453 4.487036 5 7 0 1.093782 11.253445 5.085140 6 7 0 2.089531 11.071003 5.995220 7 7 0 2.643309 12.715164 4.554643 8 7 0 -0.489510 7.367924 6.499059 9 7 0 3.772614 4.146342 11.959615 10 6 0 2.993218 11.966353 5.637471 11 6 0 1.448263 12.241905 4.237636 12 6 0 -0.113923 10.442190 5.119220 13 6 0 -0.058050 9.195750 4.177913 14 6 0 -1.365792 8.343273 4.384515 15 6 0 -1.419411 7.123464 3.442601 16 6 0 -1.472292 7.884787 5.819264 17 6 0 -2.171121 7.284775 8.082592 18 6 0 -0.857562 7.024853 7.788647 19 6 0 2.989282 4.633472 11.261669 20 6 0 0.134877 6.420006 8.693719 21 6 0 -0.078342 6.375695 10.081686 22 6 0 0.850984 5.789876 10.926309 23 6 0 2.027957 5.237716 10.395099 24 6 0 2.257227 5.284076 9.011826 25 6 0 1.318853 5.870397 8.175631 26 6 0 0.082747 9.641040 2.716341 27 6 0 1.196094 9.254840 1.962287 28 6 0 1.319956 9.670685 0.647336 29 6 0 0.378901 10.469281 0.019450 30 6 0 -0.734480 10.863161 0.755624 31 6 0 -0.856737 10.446712 2.070420 32 1 0 3.923539 12.086198 6.172239 33 1 0 0.817177 12.579845 3.430714 34 1 0 0.897700 7.958269 5.330884 35 1 0 -2.222073 8.984491 4.171843 36 1 0 -2.712997 7.087265 8.993594 37 1 0 -0.969870 6.815097 10.511416 38 1 0 0.675642 5.764611 11.994494 39 1 0 3.164246 4.859781 8.599428 40 1 0 1.496289 5.899307 7.108971 41 1 0 1.955985 8.631180 2.409973 42 1 0 0.512497 10.773376 -1.010633 43 1 0 -1.504872 11.486955 0.320763 44 1 0 -0.963883 11.072554 4.862589 45 1 0 -0.232091 10.113017 6.149811 46 1 0 -0.558238 6.472731 3.600561 47 1 0 -2.327279 6.547515 3.631115 48 1 0 -1.430137 7.440887 2.398650 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.001385 0.000000 3 F 8.751505 5.439544 0.000000 4 O 4.642979 4.275913 4.812421 0.000000 5 N 5.460744 3.866976 5.662633 2.905266 0.000000 6 N 5.965261 5.196298 6.318377 3.221147 1.361267 7 N 7.648445 5.284655 5.754816 4.580878 2.195241 8 N 2.565732 5.330649 7.417723 2.755549 4.427556 9 N 9.360273 12.758598 13.133927 9.015628 10.244289 10 C 7.246096 5.842406 6.321844 4.199398 2.102657 11 C 6.614202 3.970708 5.305336 3.857346 1.349434 12 C 4.089664 3.033684 5.875034 2.439046 1.455282 13 C 4.050458 2.906163 4.902153 1.415443 2.526635 14 C 2.858664 3.059927 5.904577 2.447136 3.874207 15 C 3.732879 3.840429 5.618065 2.997600 5.105958 16 C 1.752166 4.301653 7.179305 2.925156 4.297852 17 C 1.724984 6.421351 9.550061 4.975313 5.949341 18 C 2.553047 6.426665 8.791380 4.070378 5.384950 19 C 8.206115 11.650569 12.245068 7.988316 9.250215 20 C 3.996288 7.708975 9.480764 4.748479 6.107657 21 C 4.714061 8.797088 10.833649 6.064496 7.080381 22 C 6.088979 10.022625 11.626532 6.955812 8.001799 23 C 6.782857 10.294446 11.209506 6.772988 8.078202 24 C 6.313496 9.386889 9.907609 5.624756 7.239187 25 C 4.997921 8.068700 8.974135 4.485030 6.211199 26 C 5.300949 2.385504 3.639461 2.375033 3.038626 27 C 6.451641 3.634562 2.356126 2.664813 3.709056 28 C 7.625657 4.081147 1.358399 4.048443 4.717031 29 C 7.893802 3.623643 2.360245 4.968623 5.175633 30 C 6.990939 2.347352 3.617736 4.819263 4.715886 31 C 5.670401 1.367682 4.072281 3.705489 3.680201 32 H 8.034346 6.919292 6.995773 4.944345 3.143689 33 H 6.798947 3.340395 5.060349 4.309039 2.138451 34 H 4.109571 4.824441 5.747948 0.974247 3.310140 35 H 2.839690 2.366580 6.280309 3.364691 4.120334 36 H 2.454799 7.330783 10.627703 6.036026 6.864738 37 H 4.439149 8.806275 11.364295 6.559970 7.307671 38 H 6.781839 10.879032 12.670113 7.970227 8.834099 39 H 7.136136 9.824451 9.744684 5.819822 7.583929 40 H 4.945255 7.455508 7.972600 3.654467 5.738004 41 H 6.578660 4.525361 2.588344 2.265677 3.843980 42 H 8.927530 4.508124 2.602236 6.010647 6.142215 43 H 7.441636 2.554050 4.515112 5.787515 5.432018 44 H 4.119804 2.344505 6.230050 3.376125 2.077556 45 H 3.508646 3.886105 6.796638 2.716726 2.047448 46 H 4.229065 4.686572 5.482401 2.686778 5.271468 47 H 3.475361 4.417364 6.596514 3.975038 5.996968 48 H 4.625554 3.480850 4.916036 3.404928 5.303112 6 7 8 9 10 6 N 0.000000 7 N 2.255038 0.000000 8 N 4.540716 6.495251 0.000000 9 N 9.292884 11.381285 7.639499 0.000000 10 C 1.321471 1.362230 5.832434 10.086106 0.000000 11 C 2.207111 1.323859 5.711803 11.426710 2.102939 12 C 2.453160 3.617663 3.390595 10.076402 3.499426 13 C 3.381018 4.452588 2.985771 10.036204 4.372275 14 C 4.687659 5.934245 2.488067 10.069736 5.804962 15 C 5.866140 7.000674 3.204124 10.409606 6.909582 16 C 4.782209 6.470702 1.301972 8.898816 6.052522 17 C 6.070075 8.069343 2.311343 7.759449 7.386894 18 C 5.317243 7.422568 1.384267 6.864498 6.623783 19 C 8.365815 10.507980 6.500898 1.156734 9.241362 20 C 5.721394 7.940604 2.470817 5.391544 6.947859 21 C 6.591267 8.839935 3.740159 4.829750 7.774381 22 C 7.330753 9.579674 4.887504 3.507827 8.408915 23 C 7.306844 9.507987 5.104366 2.585079 8.297067 24 C 6.528136 8.673903 4.266260 3.504326 7.522020 25 C 5.691611 7.855989 2.885074 4.828234 6.812227 26 C 4.101588 4.402961 4.450112 11.368595 4.734018 27 C 4.512341 4.559449 5.194614 11.518757 4.908047 28 C 5.581487 5.127101 6.543664 12.825816 5.742068 29 C 6.244850 5.544322 7.235875 13.930699 6.374797 30 C 5.955805 5.410354 6.727834 13.818791 6.240609 31 C 4.947150 4.854644 5.406166 12.606416 5.464002 32 H 2.103696 2.156664 6.468687 9.826383 1.079738 33 H 3.236075 2.148554 6.187593 12.353167 3.159320 34 H 3.398665 5.126183 1.907221 8.169209 4.533204 35 H 5.125248 6.142996 3.321295 10.954147 6.183755 36 H 6.922766 8.948047 3.353411 7.714238 8.223743 37 H 6.918721 9.129567 4.078648 5.631224 8.123844 38 H 8.133152 10.369825 5.841917 3.494459 9.178481 39 H 6.820278 8.850916 4.904310 3.488547 7.701027 40 H 5.323421 7.368592 2.544056 5.637667 6.419903 41 H 4.338729 4.663791 4.929188 10.705586 4.755626 42 H 7.187322 6.267632 8.306420 14.925591 7.195447 43 H 6.729949 6.053234 7.494580 14.737684 6.980689 44 H 3.256716 3.975530 4.077665 10.989749 4.130130 45 H 2.516261 4.193288 2.779168 9.240816 3.754993 46 H 5.821442 7.080124 3.034368 9.697533 6.851404 47 H 6.749753 7.974933 3.503652 10.598974 7.854742 48 H 6.204928 7.004232 4.207548 11.372541 7.108859 11 12 13 14 15 11 C 0.000000 12 C 2.540982 0.000000 13 C 3.398765 1.562944 0.000000 14 C 4.810386 2.551945 1.574672 0.000000 15 C 5.920648 3.940722 2.586186 1.542079 0.000000 16 C 5.478656 2.979184 2.532339 1.509986 2.496184 17 C 7.242704 4.794050 4.833572 3.929981 4.703255 18 C 6.718939 4.399663 4.288289 3.685735 4.383322 19 C 10.469004 9.005597 8.959923 8.945644 9.315281 20 C 7.448233 5.386735 5.304195 4.951788 5.521313 21 C 8.419968 6.415896 6.542757 6.163332 6.814329 22 C 9.312559 7.503156 7.613618 7.364034 7.933412 23 C 9.343932 7.714214 7.659691 7.568959 7.986089 24 C 8.476951 6.883376 6.635391 6.625477 6.922230 25 C 7.491373 5.682938 5.379181 5.262603 5.609798 26 C 3.308092 2.540541 1.534373 2.562278 3.020285 27 C 3.763424 3.618310 2.546638 3.641620 3.684421 28 C 4.417906 4.759094 3.819611 4.789756 4.669686 29 C 4.698811 5.123599 4.370997 5.159230 5.113353 30 C 4.334710 4.427559 3.866507 4.462874 4.655568 31 C 3.637660 3.137989 2.577660 3.168379 3.639156 32 H 3.145461 4.484719 5.308961 6.721790 7.786318 33 H 1.078701 2.878814 3.574413 4.860415 5.896996 34 H 4.455093 2.690362 1.942720 2.483392 3.103468 35 H 4.907794 2.732528 2.174319 1.090691 2.153945 36 H 8.155092 5.746432 5.889417 4.963479 5.699841 37 H 8.640482 6.554710 6.827312 6.327005 7.089804 38 H 10.135143 8.352997 8.567962 8.290280 8.909018 39 H 8.744461 7.349934 6.980947 7.100806 7.261338 40 H 6.962429 5.214372 4.676923 4.646196 4.841708 41 H 4.078660 3.860608 2.738738 3.875036 3.838336 42 H 5.529608 6.170672 5.453021 6.208139 6.073337 43 H 4.963149 5.104063 4.713864 5.139665 5.365932 44 H 2.752526 1.088876 2.193561 2.799832 4.221277 45 H 3.318459 1.088319 2.181754 2.744730 4.204300 46 H 6.141277 4.273213 2.828137 2.183037 1.090882 47 H 6.859203 4.720371 3.530091 2.171823 1.091550 48 H 5.892099 4.259312 2.850955 2.182223 1.091195 16 17 18 19 20 16 C 0.000000 17 C 2.443569 0.000000 18 C 2.235139 1.370912 0.000000 19 C 7.752191 6.615565 5.707784 0.000000 20 C 3.604313 2.537505 1.473069 4.234820 0.000000 21 C 4.731670 3.033567 2.507313 3.719948 1.404948 22 C 5.989004 4.410733 3.780109 2.453988 2.427824 23 C 6.340110 5.212523 4.279448 1.428356 2.806466 24 C 5.555669 4.947376 3.772053 2.453770 2.428146 25 C 4.171417 3.766834 2.493854 3.720746 1.404380 26 C 3.889821 6.279217 5.784195 10.322128 6.790201 27 C 4.886062 7.257922 6.567862 10.538077 7.380694 28 C 6.142876 8.553550 7.920880 11.866939 8.758744 29 C 6.613952 9.036479 8.587977 12.932836 9.575966 30 C 5.920771 8.279689 8.013188 12.769199 9.138423 31 C 4.582161 6.918935 6.663875 11.535366 7.814457 32 H 6.847732 7.990494 7.147651 9.072941 7.267568 33 H 5.743728 7.655565 7.256326 11.366035 8.130706 34 H 2.420905 4.176500 3.161140 7.113593 3.775819 35 H 2.117903 4.264457 4.333975 9.816069 5.707816 36 H 3.500251 1.078222 2.213239 6.609180 2.940331 37 H 4.838693 2.750052 2.733145 4.582276 2.163466 38 H 6.873299 5.071285 4.650600 2.677580 3.408385 39 H 6.194955 5.883354 4.638949 2.677565 3.408851 40 H 3.797098 4.039475 2.696188 4.590890 2.153136 41 H 4.892183 7.143138 6.279050 9.767390 6.905881 42 H 7.676642 10.102420 9.662081 13.944257 10.642785 43 H 6.573446 8.851452 8.723454 13.670080 9.923162 44 H 3.366833 5.115967 4.995698 9.901390 6.126258 45 H 2.571452 3.936297 3.551584 8.156822 4.499385 46 H 2.784249 4.832123 4.234915 8.640623 5.140375 47 H 2.703202 4.514819 4.435425 9.494985 5.631025 48 H 3.449554 5.734163 5.436267 10.293977 6.566534 21 22 23 24 25 21 C 0.000000 22 C 1.385719 0.000000 23 C 2.414480 1.404396 0.000000 24 C 2.791256 2.428703 1.402911 0.000000 25 C 2.416718 2.791347 2.414364 1.386917 0.000000 26 C 8.058334 9.100837 9.062916 7.958934 6.749041 27 C 8.708519 9.616588 9.377718 8.160206 7.076381 28 C 10.090548 10.997177 10.731792 9.491338 8.433114 29 C 10.872677 11.877679 11.736386 10.548804 9.410448 30 C 10.370309 11.475834 11.497660 10.403911 9.176076 31 C 9.019948 10.150329 10.235007 9.194166 7.934068 32 H 7.994290 8.466725 8.266044 7.557030 7.030942 33 H 9.139413 10.113791 10.191934 9.297892 8.233019 34 H 5.101698 6.001074 5.858768 4.748573 3.553753 35 H 6.806442 8.079112 8.416055 7.561919 6.185956 36 H 2.937973 4.256826 5.278418 5.287244 4.290180 37 H 1.082850 2.130428 3.389487 3.873880 3.403910 38 H 2.144936 1.082775 2.159730 3.410078 3.874097 39 H 3.874204 3.410371 2.158338 1.082951 2.146258 40 H 3.397564 3.873043 3.393967 2.139717 1.081703 41 H 8.251114 9.045552 8.676579 7.407990 6.424226 42 H 11.946892 12.939877 12.768355 11.559679 10.443987 43 H 11.110157 12.267207 12.370373 11.320939 10.060720 44 H 7.076980 8.244339 8.579342 7.816533 6.576440 45 H 5.426864 6.532804 6.848273 6.140562 4.950676 46 H 6.499593 7.491247 7.374241 6.214623 4.981721 47 H 6.833529 7.993449 8.150776 7.180949 5.865611 48 H 7.873438 8.980552 8.986411 7.872902 6.587632 26 27 28 29 30 26 C 0.000000 27 C 1.399031 0.000000 28 C 2.410880 1.384690 0.000000 29 C 2.836707 2.432548 1.384767 0.000000 30 C 2.450684 2.787445 2.377905 1.391657 0.000000 31 C 1.396048 2.376209 2.713923 2.394533 1.384582 32 H 5.716092 5.760141 6.567944 7.282560 7.247943 33 H 3.112280 3.654519 4.057486 4.035256 3.537055 34 H 3.214297 3.621820 5.004627 5.897938 5.659984 35 H 2.803879 4.079104 5.043706 5.119769 4.172875 36 H 7.330884 8.331785 9.622826 10.076364 9.275563 37 H 8.358059 9.150483 10.521300 11.191675 10.564928 38 H 10.072853 10.634742 12.017926 12.869485 12.421589 39 H 8.183324 8.200110 9.475335 10.622649 10.619130 40 H 5.940864 6.151266 7.483790 8.508497 8.365477 41 H 2.150047 1.080189 2.142893 3.403000 3.867456 42 H 3.918827 3.407567 2.148669 1.082309 2.163949 43 H 3.415659 3.869387 3.374187 2.162186 1.082463 44 H 2.784070 4.047386 4.994949 5.061917 4.118693 45 H 3.480029 4.506832 5.734260 6.171026 5.469220 46 H 3.351252 3.674474 4.740892 5.447476 5.234559 47 H 4.026778 4.746447 5.653269 5.978945 5.424966 48 H 2.688944 3.221480 3.949951 4.254924 3.859460 31 32 33 34 35 31 C 0.000000 32 H 6.508753 0.000000 33 H 3.033587 4.172424 0.000000 34 H 4.461056 5.186846 4.997609 0.000000 35 H 2.901415 7.168731 4.765804 3.482742 0.000000 36 H 7.915927 8.774564 8.577657 5.216437 5.204781 37 H 9.189768 8.399905 9.303881 5.624284 6.816485 38 H 11.079598 9.187488 10.945582 7.018913 8.941938 39 H 9.487362 7.660867 9.582470 5.041948 8.101183 40 H 7.183496 6.711678 7.656393 2.785538 5.654316 41 H 3.364945 5.473852 4.234471 3.178758 4.548096 42 H 3.387389 8.059302 4.804345 6.948961 6.126666 43 H 2.136232 8.004155 4.032136 6.582195 4.648389 44 H 2.863453 5.160383 2.737585 3.658356 2.533807 45 H 4.140406 4.600348 3.818337 2.567101 3.024228 46 H 4.268835 7.629604 6.262385 2.705661 3.066536 47 H 4.449944 8.729665 6.805643 3.908956 2.498461 48 H 3.077581 8.029989 5.703023 3.779485 2.480743 36 37 38 39 40 36 H 0.000000 37 H 2.327306 0.000000 38 H 4.715686 2.451684 0.000000 39 H 6.297542 4.956801 4.305617 0.000000 40 H 4.762472 4.300842 4.955799 2.466608 0.000000 41 H 8.217489 8.802964 10.085611 7.347973 5.454818 42 H 11.138931 12.272856 13.937276 11.591189 9.521153 43 H 9.799736 11.223274 13.182407 11.586906 9.290239 44 H 6.000594 7.073558 9.040264 8.342899 6.153142 45 H 4.837061 5.517625 7.341180 6.718052 4.654313 46 H 5.839987 6.931564 8.513637 6.437948 4.105952 47 H 5.403359 7.018027 8.920571 7.595356 5.209159 48 H 6.727857 8.149873 9.966164 8.137574 5.755655 41 42 43 44 45 41 H 0.000000 42 H 4.286398 0.000000 43 H 4.949523 2.520236 0.000000 44 H 4.527832 6.063328 4.592666 0.000000 45 H 4.579291 7.229277 6.122539 1.764419 0.000000 46 H 3.521040 6.395712 6.065940 4.787028 4.456089 47 H 4.917236 6.889706 6.002737 4.883785 4.842154 48 H 3.589255 5.148060 4.549051 4.413320 4.758865 46 47 48 46 H 0.000000 47 H 1.770885 0.000000 48 H 1.772604 1.766903 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): 0.2259126 0.0713240 0.0652342 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 3105.4257332491 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-74903.chk" B after Tr= 0.041471 -0.016669 0.021002 Rot= 0.999999 0.000645 0.000459 -0.000767 Ang= 0.13 deg. ExpMin= 3.60D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41336832. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 380. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 1452 991. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 380. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2429 1741. Error on total polarization charges = 0.02219 SCF Done: E(RB3LYP) = -1795.82678571 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 0.001040256 -0.000473470 -0.000436296 2 9 0.000037215 -0.000495477 -0.000059248 3 9 0.001556204 -0.000579930 -0.000887238 4 8 0.003051610 0.002347006 -0.003144315 5 7 0.002949475 0.001268832 0.000792009 6 7 -0.000302546 -0.001469485 0.001573433 7 7 0.001084612 0.001742627 -0.000665740 8 7 -0.000804905 -0.001029163 0.001086885 9 7 0.000004980 -0.000246055 0.000323797 10 6 -0.002710887 -0.000373241 -0.001870843 11 6 -0.000395862 -0.000914454 0.000791450 12 6 -0.000489931 -0.000391981 -0.000635136 13 6 -0.000776516 0.000421178 -0.000097778 14 6 0.000612985 0.000018692 -0.000520091 15 6 -0.000284765 -0.000049480 -0.000145374 16 6 -0.002761894 0.001216862 0.000182884 17 6 0.000351673 0.000067244 -0.000294964 18 6 0.000278747 -0.000312293 0.000911110 19 6 0.000241831 0.000369049 -0.000495551 20 6 0.000046532 -0.000039983 -0.000100588 21 6 -0.000095118 0.000024272 -0.000181678 22 6 0.000310422 -0.000161490 0.000052649 23 6 -0.000398273 -0.000042028 0.000253887 24 6 0.000297663 -0.000188898 0.000147692 25 6 -0.000326505 0.000285762 0.000118560 26 6 -0.000098357 -0.000469497 0.000377152 27 6 0.000141181 -0.000184821 0.000049419 28 6 -0.002267309 0.000855958 0.001465762 29 6 0.000752391 -0.000271074 -0.000481569 30 6 -0.000180384 -0.000021962 0.000247651 31 6 -0.000541769 -0.000093395 0.000182876 32 1 -0.000220176 -0.000077427 -0.000105020 33 1 0.000475417 0.000382274 0.000098940 34 1 -0.000698251 -0.001412710 0.001839648 35 1 -0.000130350 0.000120080 -0.000138493 36 1 -0.000007564 0.000061160 -0.000102111 37 1 0.000028402 -0.000059040 -0.000037880 38 1 0.000008185 -0.000003774 -0.000092187 39 1 -0.000095623 0.000029587 0.000045706 40 1 0.000073568 -0.000119400 0.000046908 41 1 0.000097402 -0.000096260 0.000056721 42 1 -0.000153955 0.000051699 0.000059298 43 1 0.000043852 -0.000007166 -0.000051193 44 1 0.000206943 0.000290935 -0.000007917 45 1 0.000223208 0.000073202 -0.000208232 46 1 -0.000062041 -0.000034168 -0.000015230 47 1 -0.000079676 -0.000061827 -0.000002264 48 1 -0.000032101 0.000053530 0.000072497 ------------------------------------------------------------------- Cartesian Forces: Max 0.003144315 RMS 0.000818045 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002640416 RMS 0.000598166 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= -2.80D-04 DEPred=-4.89D-04 R= 5.72D-01 TightC=F SS= 1.41D+00 RLast= 2.41D-01 DXNew= 5.0454D-01 7.2296D-01 Trust test= 5.72D-01 RLast= 2.41D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Eigenvalues --- 0.00226 0.00230 0.00253 0.00372 0.00648 Eigenvalues --- 0.00978 0.01107 0.01180 0.01298 0.01404 Eigenvalues --- 0.01591 0.01633 0.01691 0.01711 0.01761 Eigenvalues --- 0.01948 0.02046 0.02057 0.02117 0.02123 Eigenvalues --- 0.02142 0.02145 0.02157 0.02158 0.02186 Eigenvalues --- 0.02188 0.02195 0.02197 0.02215 0.02232 Eigenvalues --- 0.02236 0.02254 0.02269 0.02284 0.02320 Eigenvalues --- 0.02421 0.02476 0.02514 0.03997 0.04238 Eigenvalues --- 0.04623 0.05046 0.05345 0.05448 0.05580 Eigenvalues --- 0.05856 0.06514 0.07144 0.09667 0.12857 Eigenvalues --- 0.15362 0.15996 0.15998 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16007 0.16458 Eigenvalues --- 0.17316 0.17700 0.18476 0.21986 0.22094 Eigenvalues --- 0.22357 0.22839 0.23370 0.23552 0.23680 Eigenvalues --- 0.23859 0.24488 0.24546 0.24748 0.24997 Eigenvalues --- 0.24998 0.24999 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25358 0.26567 0.28299 0.28448 Eigenvalues --- 0.29466 0.30512 0.32025 0.33395 0.34572 Eigenvalues --- 0.34673 0.34698 0.34755 0.34792 0.34952 Eigenvalues --- 0.35360 0.35587 0.35645 0.35651 0.35675 Eigenvalues --- 0.35727 0.35775 0.35951 0.36096 0.36172 Eigenvalues --- 0.36262 0.37197 0.40892 0.41453 0.42173 Eigenvalues --- 0.42662 0.42752 0.43220 0.45149 0.45171 Eigenvalues --- 0.46272 0.46382 0.46431 0.46721 0.46947 Eigenvalues --- 0.47900 0.47937 0.48239 0.48784 0.50402 Eigenvalues --- 0.50972 0.51796 0.53134 0.53658 0.58355 Eigenvalues --- 0.61526 0.64231 1.30306 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-5.65009803D-04. DidBck=F Rises=F RFO-DIIS coefs: 0.85646 0.14354 Iteration 1 RMS(Cart)= 0.05979541 RMS(Int)= 0.00084004 Iteration 2 RMS(Cart)= 0.00142745 RMS(Int)= 0.00000893 Iteration 3 RMS(Cart)= 0.00000087 RMS(Int)= 0.00000891 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31111 -0.00106 0.00030 -0.00368 -0.00338 3.30774 R2 3.25975 0.00008 0.00049 -0.00217 -0.00168 3.25807 R3 2.58455 -0.00021 0.00034 -0.00181 -0.00146 2.58308 R4 2.56700 0.00188 -0.00134 0.00834 0.00701 2.57401 R5 2.67480 0.00109 -0.00097 0.00603 0.00506 2.67986 R6 1.84106 0.00238 -0.00044 0.00507 0.00463 1.84569 R7 2.57242 -0.00107 -0.00052 0.00091 0.00039 2.57281 R8 2.55006 0.00004 0.00098 -0.00430 -0.00331 2.54675 R9 2.75008 0.00103 -0.00101 0.00637 0.00536 2.75544 R10 2.49722 0.00000 -0.00003 0.00012 0.00008 2.49730 R11 2.57424 -0.00011 -0.00010 0.00030 0.00020 2.57444 R12 2.50173 -0.00053 -0.00121 0.00480 0.00360 2.50533 R13 2.46037 0.00130 -0.00019 0.00228 0.00209 2.46246 R14 2.61589 0.00033 -0.00014 0.00115 0.00101 2.61689 R15 2.18591 0.00030 -0.00025 0.00127 0.00102 2.18693 R16 2.04041 -0.00025 -0.00015 0.00019 0.00004 2.04045 R17 2.03845 -0.00023 0.00007 -0.00077 -0.00070 2.03775 R18 2.95354 0.00025 0.00002 0.00058 0.00060 2.95413 R19 2.05768 0.00001 0.00035 -0.00152 -0.00118 2.05650 R20 2.05662 -0.00024 0.00016 -0.00121 -0.00104 2.05558 R21 2.97570 0.00189 0.00051 0.00285 0.00336 2.97906 R22 2.89954 -0.00135 -0.00044 -0.00125 -0.00169 2.89786 R23 2.91411 0.00014 0.00003 0.00023 0.00026 2.91436 R24 2.85346 0.00167 0.00011 0.00322 0.00333 2.85679 R25 2.06111 0.00020 0.00028 -0.00084 -0.00056 2.06055 R26 2.06147 -0.00003 -0.00009 0.00035 0.00025 2.06172 R27 2.06273 0.00010 0.00017 -0.00054 -0.00038 2.06235 R28 2.06206 -0.00005 -0.00001 -0.00008 -0.00009 2.06197 R29 2.59065 -0.00044 -0.00004 -0.00048 -0.00053 2.59012 R30 2.03754 -0.00009 -0.00007 0.00013 0.00006 2.03761 R31 2.78370 0.00017 0.00013 -0.00022 -0.00009 2.78360 R32 2.69920 0.00001 0.00047 -0.00206 -0.00159 2.69761 R33 2.65497 -0.00006 -0.00037 0.00153 0.00117 2.65613 R34 2.65389 -0.00011 -0.00044 0.00181 0.00136 2.65526 R35 2.61863 0.00022 0.00011 -0.00018 -0.00006 2.61856 R36 2.04629 -0.00006 0.00012 -0.00067 -0.00055 2.04574 R37 2.65392 -0.00026 -0.00038 0.00128 0.00090 2.65483 R38 2.04615 -0.00009 0.00003 -0.00031 -0.00028 2.04587 R39 2.65112 -0.00012 -0.00032 0.00122 0.00091 2.65203 R40 2.62089 0.00027 0.00014 -0.00024 -0.00010 2.62079 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 2.64379 -0.00034 -0.00014 0.00009 -0.00006 2.64373 R44 2.63815 -0.00020 -0.00007 0.00002 -0.00005 2.63810 R45 2.61668 -0.00036 0.00010 -0.00100 -0.00090 2.61578 R46 2.04126 0.00015 0.00008 -0.00005 0.00002 2.04129 R47 2.61683 -0.00022 0.00014 -0.00091 -0.00078 2.61605 R48 2.62985 0.00036 0.00013 -0.00001 0.00012 2.62997 R49 2.04527 -0.00006 -0.00002 -0.00004 -0.00005 2.04521 R50 2.61648 0.00002 -0.00002 0.00015 0.00013 2.61661 R51 2.04556 -0.00002 0.00005 -0.00026 -0.00021 2.04535 A1 1.55845 0.00069 -0.00010 0.00214 0.00205 1.56050 A2 1.87326 -0.00016 0.00142 -0.00702 -0.00560 1.86766 A3 1.90276 0.00101 0.00047 0.00060 0.00108 1.90384 A4 2.11376 -0.00069 -0.00127 0.00379 0.00251 2.11627 A5 2.26665 -0.00032 0.00080 -0.00437 -0.00358 2.26308 A6 1.80126 -0.00194 -0.00144 0.00069 -0.00076 1.80051 A7 1.79847 -0.00180 -0.00099 -0.00080 -0.00179 1.79668 A8 1.96503 0.00092 0.00059 0.00034 0.00094 1.96597 A9 1.99542 0.00227 0.00169 -0.00066 0.00102 1.99644 A10 2.12979 -0.00118 -0.00086 0.00018 -0.00068 2.12911 A11 2.15795 -0.00108 -0.00083 0.00046 -0.00036 2.15759 A12 1.92687 0.00046 0.00028 0.00016 0.00044 1.92731 A13 2.14791 0.00034 0.00023 0.00072 0.00095 2.14886 A14 2.20837 -0.00080 -0.00051 -0.00094 -0.00145 2.20692 A15 1.98318 0.00107 0.00048 0.00128 0.00176 1.98494 A16 1.89605 -0.00043 0.00076 -0.00286 -0.00211 1.89395 A17 1.85552 -0.00056 -0.00121 0.00060 -0.00060 1.85492 A18 1.92585 0.00013 -0.00027 0.00469 0.00443 1.93028 A19 1.91027 -0.00046 -0.00036 -0.00190 -0.00226 1.90801 A20 1.88970 0.00020 0.00057 -0.00216 -0.00159 1.88811 A21 1.91731 -0.00090 0.00041 -0.00311 -0.00270 1.91462 A22 1.91528 0.00213 0.00142 0.00727 0.00870 1.92398 A23 1.87064 -0.00080 -0.00137 -0.00049 -0.00184 1.86880 A24 1.89973 -0.00013 0.00053 -0.00077 -0.00024 1.89949 A25 1.92360 0.00135 -0.00009 0.00232 0.00222 1.92582 A26 1.93724 -0.00164 -0.00093 -0.00517 -0.00609 1.93114 A27 1.95732 -0.00054 -0.00015 0.00271 0.00252 1.95984 A28 1.92583 0.00264 0.00154 0.00979 0.01131 1.93714 A29 1.88404 -0.00084 -0.00072 -0.00467 -0.00537 1.87867 A30 1.91531 -0.00106 -0.00014 0.00133 0.00112 1.91644 A31 1.89509 0.00046 -0.00009 -0.00474 -0.00483 1.89026 A32 1.88431 -0.00070 -0.00050 -0.00510 -0.00558 1.87873 A33 1.93474 0.00010 -0.00050 0.00275 0.00226 1.93700 A34 1.91857 0.00003 0.00067 -0.00291 -0.00224 1.91633 A35 1.93328 -0.00012 -0.00014 0.00006 -0.00008 1.93320 A36 1.89318 -0.00005 0.00014 -0.00076 -0.00062 1.89256 A37 1.89633 0.00003 -0.00033 0.00172 0.00139 1.89772 A38 1.88656 0.00002 0.00018 -0.00092 -0.00075 1.88581 A39 1.98058 -0.00107 -0.00029 -0.00148 -0.00180 1.97878 A40 2.13326 -0.00044 -0.00061 0.00127 0.00061 2.13388 A41 2.16930 0.00150 0.00087 0.00006 0.00088 2.17018 A42 1.93011 0.00023 0.00013 -0.00024 -0.00012 1.92999 A43 2.10311 -0.00019 0.00025 -0.00161 -0.00136 2.10175 A44 2.24974 -0.00004 -0.00039 0.00184 0.00146 2.25120 A45 1.99053 -0.00077 -0.00034 -0.00074 -0.00108 1.98945 A46 2.08865 0.00059 0.00009 0.00126 0.00136 2.09001 A47 2.20390 0.00018 0.00024 -0.00052 -0.00028 2.20362 A48 2.11495 -0.00011 0.00027 -0.00149 -0.00122 2.11372 A49 2.09673 0.00032 0.00006 0.00063 0.00069 2.09742 A50 2.07151 -0.00021 -0.00033 0.00086 0.00053 2.07204 A51 2.11030 0.00011 0.00017 -0.00040 -0.00024 2.11006 A52 2.09926 -0.00007 -0.00035 0.00135 0.00100 2.10026 A53 2.07352 -0.00005 0.00018 -0.00091 -0.00073 2.07279 A54 2.09175 0.00005 0.00039 -0.00162 -0.00123 2.09052 A55 2.09736 -0.00003 0.00040 -0.00184 -0.00144 2.09592 A56 2.09404 -0.00002 -0.00079 0.00347 0.00268 2.09672 A57 2.09542 0.00015 0.00027 -0.00076 -0.00049 2.09493 A58 2.09692 -0.00008 0.00051 -0.00247 -0.00196 2.09496 A59 2.09084 -0.00007 -0.00078 0.00323 0.00245 2.09329 A60 2.09194 0.00002 0.00058 -0.00253 -0.00195 2.08999 A61 2.09371 -0.00001 -0.00075 0.00327 0.00253 2.09624 A62 2.09753 -0.00000 0.00017 -0.00075 -0.00058 2.09695 A63 2.10997 0.00011 -0.00003 0.00049 0.00045 2.11043 A64 2.08473 0.00007 -0.00041 0.00219 0.00178 2.08652 A65 2.08845 -0.00018 0.00044 -0.00268 -0.00224 2.08621 A66 2.10171 -0.00024 -0.00046 0.00143 0.00095 2.10266 A67 2.14892 -0.00018 0.00002 -0.00054 -0.00053 2.14839 A68 2.03250 0.00042 0.00043 -0.00078 -0.00037 2.03213 A69 2.09453 -0.00030 -0.00001 -0.00099 -0.00100 2.09353 A70 2.08958 0.00015 -0.00032 0.00192 0.00161 2.09119 A71 2.09907 0.00015 0.00033 -0.00093 -0.00061 2.09846 A72 2.06631 -0.00031 0.00042 -0.00271 -0.00229 2.06401 A73 2.07209 -0.00005 -0.00002 -0.00006 -0.00008 2.07201 A74 2.14479 0.00036 -0.00040 0.00277 0.00237 2.14716 A75 2.05675 -0.00020 0.00034 -0.00202 -0.00168 2.05507 A76 2.10563 0.00027 -0.00064 0.00381 0.00317 2.10879 A77 2.12081 -0.00006 0.00030 -0.00178 -0.00148 2.11932 A78 2.08041 -0.00005 -0.00005 0.00023 0.00018 2.08059 A79 2.11762 -0.00004 0.00040 -0.00205 -0.00166 2.11597 A80 2.08515 0.00009 -0.00034 0.00182 0.00147 2.08662 A81 2.08288 -0.00015 0.00021 -0.00140 -0.00119 2.08168 A82 2.04293 0.00038 0.00010 0.00061 0.00069 2.04363 A83 2.15738 -0.00023 -0.00031 0.00080 0.00049 2.15787 A84 3.14620 -0.00044 -0.00092 -0.01349 -0.01441 3.13179 A85 3.13751 0.00032 0.00101 0.00832 0.00933 3.14683 D1 -0.00403 0.00017 0.00034 0.00800 0.00833 0.00430 D2 3.12852 -0.00023 -0.00110 -0.00870 -0.00979 3.11873 D3 0.00902 -0.00011 -0.00016 -0.00541 -0.00557 0.00345 D4 -3.11150 -0.00005 0.00038 -0.00509 -0.00471 -3.11621 D5 1.27783 0.00025 -0.00779 0.04988 0.04208 1.31991 D6 -0.81015 -0.00035 -0.00960 0.04825 0.03865 -0.77150 D7 -2.91539 0.00089 -0.00847 0.05062 0.04215 -2.87324 D8 -0.00180 -0.00006 0.00002 -0.00252 -0.00250 -0.00430 D9 3.13475 0.00004 -0.00010 0.00221 0.00212 3.13688 D10 0.00264 -0.00003 -0.00033 0.00128 0.00095 0.00359 D11 -3.13017 0.00013 -0.00073 0.00731 0.00658 -3.12358 D12 -3.13334 -0.00014 -0.00018 -0.00403 -0.00421 -3.13754 D13 0.01704 0.00002 -0.00058 0.00200 0.00142 0.01847 D14 -1.65060 0.00041 -0.00077 0.01615 0.01538 -1.63522 D15 2.48185 -0.00018 -0.00133 0.01134 0.01002 2.49186 D16 0.45160 0.00009 -0.00174 0.01496 0.01322 0.46482 D17 1.48479 0.00053 -0.00092 0.02200 0.02108 1.50587 D18 -0.66595 -0.00005 -0.00148 0.01719 0.01571 -0.65024 D19 -2.69620 0.00022 -0.00190 0.02081 0.01891 -2.67728 D20 0.00044 0.00014 0.00029 0.00301 0.00331 0.00375 D21 3.13607 0.00001 0.00012 -0.00002 0.00010 3.13617 D22 0.00109 -0.00016 -0.00049 -0.00229 -0.00278 -0.00169 D23 -3.13444 -0.00003 -0.00030 0.00080 0.00049 -3.13394 D24 -0.00221 0.00011 0.00047 0.00052 0.00099 -0.00121 D25 3.13022 -0.00005 0.00089 -0.00576 -0.00485 3.12537 D26 -0.00216 -0.00018 -0.00042 -0.00827 -0.00869 -0.01084 D27 -3.13449 0.00024 0.00107 0.00881 0.00987 -3.12462 D28 0.00946 0.00008 0.00030 0.00401 0.00431 0.01377 D29 3.13665 0.00007 -0.00006 0.00443 0.00437 3.14102 D30 0.96883 -0.00125 -0.01030 -0.00217 -0.01247 0.95636 D31 3.06628 0.00073 -0.00797 0.00436 -0.00361 3.06267 D32 -1.08855 -0.00054 -0.00883 -0.00108 -0.00991 -1.09846 D33 3.10318 -0.00095 -0.00916 -0.00146 -0.01062 3.09257 D34 -1.08256 0.00103 -0.00682 0.00507 -0.00175 -1.08431 D35 1.04580 -0.00024 -0.00768 -0.00037 -0.00806 1.03775 D36 -1.10221 -0.00092 -0.00884 -0.00244 -0.01127 -1.11348 D37 0.99524 0.00107 -0.00650 0.00409 -0.00241 0.99282 D38 3.12360 -0.00020 -0.00736 -0.00135 -0.00871 3.11488 D39 -1.08786 0.00025 0.00326 0.01909 0.02234 -1.06551 D40 1.05312 0.00041 0.00409 0.02976 0.03388 1.08700 D41 3.10849 0.00056 0.00393 0.02636 0.03029 3.13877 D42 3.09662 0.00014 0.00154 0.01898 0.02051 3.11713 D43 -1.04558 0.00030 0.00238 0.02965 0.03205 -1.01354 D44 1.00978 0.00045 0.00221 0.02625 0.02845 1.03824 D45 0.97656 -0.00041 0.00189 0.01988 0.02176 0.99832 D46 3.11754 -0.00025 0.00273 0.03056 0.03330 -3.13235 D47 -1.11028 -0.00010 0.00256 0.02715 0.02970 -1.08057 D48 -0.00059 0.00035 -0.00294 -0.05175 -0.05468 -0.05527 D49 -3.13092 0.00013 -0.00255 -0.06394 -0.06649 3.08578 D50 2.08535 -0.00046 -0.00330 -0.05448 -0.05779 2.02756 D51 -1.04498 -0.00068 -0.00291 -0.06668 -0.06960 -1.11458 D52 -2.09183 -0.00080 -0.00330 -0.05730 -0.06061 -2.15244 D53 1.06102 -0.00102 -0.00291 -0.06950 -0.07242 0.98861 D54 1.02696 0.00111 -0.00060 0.01474 0.01414 1.04110 D55 3.11987 0.00113 -0.00031 0.01366 0.01335 3.13321 D56 -1.07957 0.00109 0.00025 0.01069 0.01093 -1.06864 D57 -1.11996 -0.00114 -0.00237 -0.00065 -0.00302 -1.12298 D58 0.97295 -0.00112 -0.00208 -0.00173 -0.00381 0.96914 D59 3.05669 -0.00116 -0.00153 -0.00470 -0.00622 3.05047 D60 3.10732 0.00004 -0.00164 0.00751 0.00587 3.11319 D61 -1.08296 0.00006 -0.00135 0.00642 0.00507 -1.07788 D62 1.00079 0.00002 -0.00079 0.00346 0.00266 1.00345 D63 2.35093 -0.00002 -0.00432 0.01170 0.00737 2.35830 D64 -0.80070 -0.00047 -0.00593 -0.00684 -0.01279 -0.81349 D65 -1.76687 0.00037 -0.00354 0.02275 0.01922 -1.74764 D66 1.36469 -0.00008 -0.00515 0.00421 -0.00094 1.36375 D67 0.29573 -0.00008 -0.00402 0.01484 0.01083 0.30656 D68 -2.85590 -0.00053 -0.00563 -0.00370 -0.00933 -2.86523 D69 -0.01230 0.00005 -0.00003 0.00211 0.00208 -0.01022 D70 -3.13836 0.00007 0.00035 0.00165 0.00200 -3.13636 D71 3.10597 -0.00002 -0.00062 0.00170 0.00108 3.10705 D72 -0.02010 0.00000 -0.00024 0.00124 0.00100 -0.01910 D73 2.85111 0.00007 -0.00093 0.00772 0.00680 2.85791 D74 -0.29339 0.00006 -0.00107 0.00813 0.00705 -0.28634 D75 -0.30680 0.00004 -0.00133 0.00820 0.00686 -0.29994 D76 2.83188 0.00003 -0.00148 0.00860 0.00712 2.83900 D77 3.12686 0.00002 -0.00029 0.00198 0.00169 3.12855 D78 -0.03122 0.00002 -0.00094 0.00488 0.00394 -0.02728 D79 -0.01187 0.00003 -0.00015 0.00159 0.00144 -0.01043 D80 3.11324 0.00003 -0.00080 0.00449 0.00369 3.11693 D81 -3.12928 -0.00001 0.00039 -0.00220 -0.00181 -3.13109 D82 0.00455 -0.00004 0.00055 -0.00357 -0.00303 0.00152 D83 0.00947 -0.00002 0.00025 -0.00181 -0.00156 0.00791 D84 -3.13988 -0.00004 0.00040 -0.00319 -0.00278 3.14052 D85 0.00642 -0.00001 -0.00011 0.00018 0.00007 0.00649 D86 3.13886 -0.00001 -0.00030 0.00093 0.00063 3.13950 D87 -3.11893 -0.00001 0.00054 -0.00270 -0.00216 -3.12109 D88 0.01352 -0.00001 0.00035 -0.00195 -0.00160 0.01192 D89 3.14095 -0.00003 0.00017 -0.00177 -0.00160 3.13935 D90 0.00160 -0.00002 0.00027 -0.00175 -0.00148 0.00012 D91 0.00849 -0.00003 0.00035 -0.00250 -0.00214 0.00634 D92 -3.13086 -0.00001 0.00045 -0.00248 -0.00203 -3.13289 D93 3.13988 0.00004 -0.00007 0.00155 0.00148 3.14136 D94 0.00144 0.00003 -0.00037 0.00266 0.00230 0.00374 D95 -0.00396 0.00002 -0.00017 0.00153 0.00136 -0.00260 D96 3.14079 0.00002 -0.00047 0.00265 0.00218 -3.14021 D97 -0.00167 -0.00001 -0.00009 0.00026 0.00017 -0.00150 D98 -3.13548 0.00002 -0.00025 0.00162 0.00137 -3.13411 D99 3.13676 0.00000 0.00021 -0.00085 -0.00064 3.13611 D100 0.00294 0.00002 0.00005 0.00051 0.00056 0.00350 D101 -3.13230 -0.00004 0.00019 -0.00400 -0.00382 -3.13611 D102 0.01052 -0.00011 -0.00061 -0.00271 -0.00332 0.00720 D103 -0.00125 0.00016 -0.00018 0.00741 0.00723 0.00599 D104 3.14157 0.00010 -0.00097 0.00870 0.00773 -3.13389 D105 -0.00768 -0.00014 -0.00042 -0.00035 -0.00078 -0.00845 D106 3.13225 0.00009 -0.00029 0.00591 0.00561 3.13786 D107 -3.13842 -0.00035 -0.00004 -0.01211 -0.01215 3.13262 D108 0.00151 -0.00012 0.00009 -0.00585 -0.00576 -0.00426 D109 3.14132 -0.00007 0.00026 -0.00376 -0.00349 3.13783 D110 0.00043 -0.00009 0.00019 -0.00433 -0.00414 -0.00371 D111 -0.00150 -0.00000 0.00106 -0.00505 -0.00399 -0.00549 D112 3.14079 -0.00003 0.00098 -0.00562 -0.00464 3.13615 D113 -3.14065 -0.00005 -0.00017 -0.00148 -0.00166 3.14088 D114 0.00046 0.00002 -0.00028 0.00175 0.00147 0.00193 D115 0.00024 -0.00003 -0.00009 -0.00092 -0.00101 -0.00077 D116 3.14135 0.00004 -0.00020 0.00231 0.00212 -3.13971 D117 -0.00003 0.00007 -0.00000 0.00265 0.00265 0.00262 D118 -3.14116 0.00011 0.00008 0.00380 0.00387 -3.13729 D119 -3.14113 -0.00000 0.00011 -0.00061 -0.00050 3.14155 D120 0.00091 0.00004 0.00019 0.00053 0.00072 0.00164 D121 3.13908 0.00023 0.00013 0.00695 0.00708 -3.13703 D122 -0.00088 0.00000 0.00000 0.00082 0.00082 -0.00007 D123 -0.00297 0.00019 0.00005 0.00582 0.00587 0.00291 D124 3.14026 -0.00004 -0.00008 -0.00031 -0.00038 3.13988 Item Value Threshold Converged? Maximum Force 0.002640 0.000450 NO RMS Force 0.000598 0.000300 NO Maximum Displacement 0.312913 0.001800 NO RMS Displacement 0.059784 0.001200 NO Predicted change in Energy=-2.947427D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.953705 7.994132 6.708814 2 9 0 -2.047017 10.729456 2.752808 3 9 0 2.411151 9.442294 -0.087549 4 8 0 1.124899 8.409850 4.433328 5 7 0 1.148992 11.238048 5.078989 6 7 0 2.166820 11.031450 5.959305 7 7 0 2.683104 12.718264 4.553166 8 7 0 -0.476399 7.366179 6.507808 9 7 0 3.708300 4.143120 12.031149 10 6 0 3.060820 11.937354 5.603626 11 6 0 1.479545 12.250315 4.252976 12 6 0 -0.062233 10.427227 5.119129 13 6 0 -0.025231 9.193210 4.160165 14 6 0 -1.331696 8.338734 4.379754 15 6 0 -1.393903 7.114219 3.444274 16 6 0 -1.450130 7.890538 5.818669 17 6 0 -2.173202 7.288160 8.074436 18 6 0 -0.857656 7.024370 7.794463 19 6 0 2.945948 4.633361 11.311589 20 6 0 0.123241 6.417363 8.710524 21 6 0 -0.110271 6.368226 10.095686 22 6 0 0.808436 5.782444 10.951817 23 6 0 1.994519 5.235673 10.434208 24 6 0 2.244399 5.284722 9.054113 25 6 0 1.315872 5.871030 8.207076 26 6 0 0.080287 9.654592 2.701552 27 6 0 1.208539 9.338302 1.937214 28 6 0 1.295368 9.765861 0.623556 29 6 0 0.302393 10.504701 0.003428 30 6 0 -0.829167 10.823231 0.748407 31 6 0 -0.914578 10.397247 2.063130 32 1 0 4.003965 12.043215 6.118553 33 1 0 0.826379 12.613858 3.475797 34 1 0 0.946359 7.918102 5.258100 35 1 0 -2.186351 8.979876 4.161897 36 1 0 -2.726213 7.094202 8.979529 37 1 0 -1.009706 6.801539 10.514249 38 1 0 0.616148 5.753550 12.016838 39 1 0 3.157115 4.862988 8.652064 40 1 0 1.508816 5.900704 7.143229 41 1 0 2.008640 8.759321 2.374769 42 1 0 0.406675 10.819185 -1.026890 43 1 0 -1.641487 11.394991 0.318621 44 1 0 -0.913129 11.065464 4.889076 45 1 0 -0.164401 10.082332 6.145698 46 1 0 -0.539719 6.455084 3.606225 47 1 0 -2.307430 6.548709 3.635881 48 1 0 -1.402466 7.426215 2.398715 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.894288 0.000000 3 F 8.778918 5.440558 0.000000 4 O 4.688888 4.273847 4.812350 0.000000 5 N 5.478270 3.985505 5.613457 2.901063 0.000000 6 N 6.000570 5.303701 6.256960 3.207334 1.361475 7 N 7.664063 5.437894 5.687018 4.583100 2.195685 8 N 2.563547 5.280009 7.493126 2.820793 4.435627 9 N 9.356274 12.751121 13.290096 9.088775 10.257709 10 C 7.276328 5.972953 6.247948 4.190545 2.102227 11 C 6.618153 4.123125 5.252907 3.861020 1.347683 12 C 4.099715 3.103254 5.847838 2.439143 1.458117 13 C 4.063171 2.903157 4.903170 1.418123 2.530692 14 C 2.859053 2.978957 5.931572 2.458209 3.879274 15 C 3.723500 3.738264 5.689651 3.000208 5.113176 16 C 1.750380 4.220808 7.225015 2.969786 4.302136 17 C 1.724095 6.338624 9.605965 5.039179 5.967519 18 C 2.551959 6.368714 8.868909 4.140930 5.399584 19 C 8.202819 11.633778 12.383545 8.055344 9.257227 20 C 3.995078 7.668020 9.580753 4.823663 6.122027 21 C 4.711644 8.757235 10.931868 6.144605 7.104094 22 C 6.086735 9.992511 11.740136 7.035205 8.023073 23 C 6.780308 10.272271 11.339162 6.844136 8.088374 24 C 6.313606 9.368448 10.044062 5.689583 7.241797 25 C 4.998164 8.041290 9.096942 4.552279 6.214311 26 C 5.293428 2.383984 3.641027 2.374794 3.049864 27 C 6.472962 3.633063 2.357277 2.664508 3.671966 28 C 7.630466 4.078452 1.362108 4.047492 4.694640 29 C 7.865579 3.623442 2.363016 4.968795 5.197677 30 C 6.931372 2.347248 3.620148 4.818862 4.779030 31 C 5.613856 1.366907 4.074044 3.705004 3.749757 32 H 8.071719 7.047594 6.915023 4.932580 3.143224 33 H 6.788468 3.511423 5.026704 4.321998 2.137091 34 H 4.161833 4.810457 5.748455 0.976699 3.330943 35 H 2.836777 2.250772 6.277631 3.370903 4.130970 36 H 2.453115 7.242128 10.682600 6.101634 6.884975 37 H 4.436524 8.760394 11.448753 6.642349 7.340615 38 H 6.777845 10.847780 12.780651 8.051359 8.859875 39 H 7.135994 9.813238 9.894813 5.874339 7.578972 40 H 4.948257 7.432131 8.101926 3.713053 5.733916 41 H 6.632822 4.524676 2.586789 2.267332 3.767744 42 H 8.894616 4.507192 2.606936 6.011216 6.165083 43 H 7.356788 2.555907 4.516844 5.787467 5.520191 44 H 4.111992 2.441770 6.200993 3.378395 2.078027 45 H 3.529575 3.933791 6.774695 2.718769 2.049035 46 H 4.221618 4.611997 5.592407 2.697436 5.281811 47 H 3.456854 4.280920 6.670965 3.985053 6.001609 48 H 4.615823 3.384113 4.978931 3.390393 5.312615 6 7 8 9 10 6 N 0.000000 7 N 2.255907 0.000000 8 N 4.552106 6.515205 0.000000 9 N 9.310883 11.423850 7.642454 0.000000 10 C 1.321516 1.362335 5.850222 10.123358 0.000000 11 C 2.206703 1.325762 5.724052 11.453992 2.103005 12 C 2.457571 3.620226 3.386736 10.073874 3.502667 13 C 3.379515 4.462683 3.008824 10.069511 4.374656 14 C 4.688850 5.943819 2.491187 10.077131 5.808797 15 C 5.860787 7.018329 3.207887 10.420860 6.911583 16 C 4.792434 6.480128 1.303080 8.902104 6.063961 17 C 6.109156 8.091296 2.310746 7.754929 7.423940 18 C 5.345273 7.447376 1.384799 6.862876 6.655195 19 C 8.377919 10.540922 6.500544 1.157274 9.270510 20 C 5.747627 7.971065 2.472201 5.389933 6.982297 21 C 6.636298 8.879497 3.742035 4.824790 7.826213 22 C 7.370376 9.620952 4.889604 3.501650 8.459273 23 C 7.324307 9.542011 5.105008 2.584751 8.329708 24 C 6.527537 8.701065 4.268358 3.508419 7.538562 25 C 5.692672 7.880672 2.887078 4.830416 6.828109 26 C 4.106374 4.425971 4.475971 11.427168 4.745167 27 C 4.467915 4.521249 5.255342 11.624381 4.860924 28 C 5.552599 5.107282 6.597125 12.944908 5.712556 29 C 6.263068 5.591759 7.263869 14.026260 6.404968 30 C 6.014378 5.513927 6.726541 13.874897 6.320317 31 C 5.007735 4.952850 5.397642 12.643042 5.541735 32 H 2.103361 2.156572 6.488439 9.872067 1.079759 33 H 3.235523 2.149198 6.199069 12.379536 3.158803 34 H 3.416745 5.153132 1.972468 8.231221 4.554637 35 H 5.137094 6.151442 3.321333 10.957474 6.193388 36 H 6.968891 8.971258 3.353362 7.708711 8.266958 37 H 6.980686 9.174911 4.081029 5.623856 8.189016 38 H 8.182574 10.415659 5.843256 3.486415 9.238243 39 H 6.803055 8.873050 4.905734 3.498604 7.703824 40 H 5.306524 7.386914 2.548029 5.640797 6.420298 41 H 4.246938 4.568758 5.019788 10.837150 4.651074 42 H 7.207641 6.318675 8.335151 15.032729 7.229005 43 H 6.815620 6.195524 7.476282 14.778131 7.094866 44 H 3.260772 3.972087 4.061494 10.967482 4.130744 45 H 2.523917 4.194351 2.757889 9.214694 3.759919 46 H 5.814246 7.107089 3.041922 9.714431 6.856294 47 H 6.746271 7.988132 3.502699 10.604546 7.856692 48 H 6.198009 7.024196 4.212583 11.387819 7.109342 11 12 13 14 15 11 C 0.000000 12 C 2.539872 0.000000 13 C 3.408645 1.563260 0.000000 14 C 4.818674 2.553433 1.576452 0.000000 15 C 5.940554 3.943921 2.589974 1.542215 0.000000 16 C 5.481062 2.974963 2.545176 1.511748 2.498716 17 C 7.250455 4.800393 4.854329 3.932240 4.698506 18 C 6.731652 4.401085 4.313342 3.689512 4.384037 19 C 10.487724 8.998033 8.986824 8.948652 9.321138 20 C 7.465429 5.386235 5.332273 4.956216 5.524557 21 C 8.441786 6.422143 6.574053 6.168197 6.815094 22 C 9.335856 7.506818 7.645578 7.369314 7.936443 23 C 9.363655 7.709250 7.687985 7.572919 7.991841 24 C 8.494434 6.873864 6.661699 6.630617 6.932142 25 C 7.507128 5.673934 5.404898 5.267596 5.618957 26 C 3.332059 2.542038 1.533479 2.557644 3.029582 27 C 3.730418 3.595164 2.546518 3.663050 3.740385 28 C 4.402173 4.742432 3.818313 4.800748 4.713792 29 C 4.742522 5.129264 4.371019 5.149164 5.119785 30 C 4.432688 4.455134 3.865666 4.428537 4.619891 31 C 3.736457 3.172778 2.576470 3.127014 3.593826 32 H 3.145785 4.488232 5.309636 6.724276 7.783556 33 H 1.078331 2.876026 3.590882 4.873512 5.930993 34 H 4.479133 2.707818 1.943026 2.477491 3.068064 35 H 4.913539 2.742809 2.171625 1.090394 2.150264 36 H 8.161753 5.754002 5.909941 4.965024 5.693373 37 H 8.665395 6.568915 6.860296 6.332351 7.087307 38 H 10.160264 8.359536 8.600578 8.294716 8.909578 39 H 8.760069 7.335297 7.003949 7.105129 7.273299 40 H 6.976530 5.201402 4.700273 4.652880 4.855992 41 H 3.999331 3.821248 2.740900 3.918508 3.927785 42 H 5.574601 6.176330 5.453061 6.197288 6.079487 43 H 5.094269 5.145434 4.713553 5.092100 5.306224 44 H 2.744702 1.088253 2.196591 2.805293 4.234493 45 H 3.314379 1.087766 2.179966 2.742494 4.197507 46 H 6.170933 4.277241 2.840577 2.184882 1.091017 47 H 6.872431 4.720576 3.532236 2.170159 1.091351 48 H 5.917450 4.266492 2.849869 2.182250 1.091150 16 17 18 19 20 16 C 0.000000 17 C 2.444213 0.000000 18 C 2.237194 1.370632 0.000000 19 C 7.752863 6.613080 5.705656 0.000000 20 C 3.606740 2.537035 1.473019 4.232715 0.000000 21 C 4.733448 3.031075 2.506938 3.718690 1.405566 22 C 5.991193 4.408703 3.779831 2.453322 2.428169 23 C 6.341697 5.210675 4.278153 1.427514 2.805202 24 C 5.559489 4.948609 3.773041 2.452069 2.429041 25 C 4.175365 3.768221 2.494928 3.718464 1.405101 26 C 3.894929 6.288568 5.808231 10.370994 6.825631 27 C 4.922421 7.301010 6.628032 10.631744 7.455702 28 C 6.167965 8.584031 7.973280 11.970841 8.830933 29 C 6.612277 9.034150 8.611541 13.012898 9.620392 30 C 5.890147 8.244625 8.004939 12.811979 9.149539 31 C 4.546919 6.883775 6.650392 11.561144 7.816930 32 H 6.861618 8.037002 7.185599 9.110047 7.309482 33 H 5.742934 7.649053 7.261489 11.383345 8.142071 34 H 2.461332 4.249733 3.238265 7.171653 3.853436 35 H 2.115081 4.262632 4.334163 9.815843 5.708826 36 H 3.500511 1.078255 2.213767 6.608151 2.941065 37 H 4.840286 2.746491 2.733132 4.580824 2.164389 38 H 6.874120 5.067350 4.649251 2.679584 3.408125 39 H 6.198459 5.884505 4.639551 2.677759 3.409383 40 H 3.803848 4.043443 2.699429 4.587672 2.154801 41 H 4.957652 7.220686 6.371717 9.887813 7.012937 42 H 7.673745 10.097427 9.685836 14.033901 10.689883 43 H 6.524441 8.792124 8.695110 13.697064 9.915397 44 H 3.351517 5.099247 4.977428 9.874872 6.105929 45 H 2.562032 3.944960 3.542620 8.127237 4.482529 46 H 2.790033 4.829823 4.238691 8.651080 5.147311 47 H 2.701857 4.501730 4.429662 9.496475 5.628270 48 H 3.451659 5.729476 5.438050 10.302818 6.571492 21 22 23 24 25 21 C 0.000000 22 C 1.385685 0.000000 23 C 2.414004 1.404874 0.000000 24 C 2.793443 2.431255 1.403392 0.000000 25 C 2.418251 2.792659 2.413371 1.386864 0.000000 26 C 8.093808 9.142789 9.109616 8.008382 6.793585 27 C 8.781872 9.698828 9.468275 8.255590 7.165519 28 C 10.160758 11.080509 10.828680 9.594559 8.525251 29 C 10.914870 11.934111 11.807926 10.627063 9.476174 30 C 10.379572 11.497863 11.532942 10.445413 9.206369 31 C 9.022299 10.162379 10.255713 9.219051 7.950448 32 H 8.059158 8.530480 8.306947 7.575672 7.048662 33 H 9.149217 10.127162 10.208900 9.319046 8.251687 34 H 5.188528 6.082637 5.923357 4.798887 3.608809 35 H 6.807398 8.080552 8.416687 7.564356 6.188211 36 H 2.935303 4.254923 5.277834 5.290252 4.293167 37 H 1.082561 2.129708 3.388762 3.875813 3.405467 38 H 2.143907 1.082626 2.161671 3.413025 3.875268 39 H 3.876286 3.413292 2.160223 1.082845 2.145772 40 H 3.399562 3.874256 3.392450 2.138223 1.081609 41 H 8.355817 9.157949 8.796070 7.532732 6.545071 42 H 11.991245 13.000753 12.847319 11.646207 10.515560 43 H 11.099730 12.270602 12.388819 11.346556 10.074117 44 H 7.058145 8.223801 8.555078 7.793234 6.554366 45 H 5.422169 6.521827 6.822196 6.105592 4.916864 46 H 6.504235 7.498512 7.384489 6.229008 4.995214 47 H 6.825626 7.988661 8.151569 7.188467 5.872256 48 H 7.876070 8.985857 8.994839 7.885426 6.598865 26 27 28 29 30 26 C 0.000000 27 C 1.399001 0.000000 28 C 2.409745 1.384212 0.000000 29 C 2.837585 2.433334 1.384356 0.000000 30 C 2.451041 2.787566 2.376399 1.391720 0.000000 31 C 1.396022 2.375889 2.711989 2.394773 1.384649 32 H 5.725091 5.710916 6.535888 7.311868 7.327073 33 H 3.148550 3.639032 4.057871 4.096395 3.658665 34 H 3.209582 3.621325 5.001502 5.892093 5.650628 35 H 2.779478 4.074674 5.025933 5.080532 4.109966 36 H 7.337917 8.373318 9.650552 10.068482 9.233407 37 H 8.388458 9.215275 10.579526 11.221067 10.563061 38 H 10.113349 10.714485 12.098217 12.922611 12.440584 39 H 8.236196 8.301481 9.589640 10.713415 10.671585 40 H 5.988394 6.245785 7.582291 8.580734 8.401856 41 H 2.151010 1.080202 2.142108 3.403070 3.867548 42 H 3.919705 3.409092 2.150171 1.082280 2.163100 43 H 3.416410 3.869427 3.372264 2.161165 1.082353 44 H 2.786162 4.024681 4.976052 5.065719 4.148598 45 H 3.479221 4.488862 5.720589 6.174445 5.488315 46 H 3.382261 3.762307 4.819243 5.485316 5.227965 47 H 4.027490 4.798889 5.692480 5.971244 5.366033 48 H 2.693683 3.269007 3.987912 4.256879 3.819935 31 32 33 34 35 31 C 0.000000 32 H 6.583900 0.000000 33 H 3.152764 4.172151 0.000000 34 H 4.451638 5.206331 5.024055 0.000000 35 H 2.833933 7.178619 4.770022 3.484666 0.000000 36 H 7.875830 8.830244 8.566130 5.292979 5.201614 37 H 9.184747 8.481403 9.310965 5.718391 6.817772 38 H 11.089786 9.264283 10.957071 7.104566 8.942218 39 H 9.519494 7.661037 9.607396 5.073475 8.103270 40 H 7.204106 6.708664 7.679988 2.817794 5.658966 41 H 3.365283 5.364812 4.179410 3.185857 4.565131 42 H 3.387029 8.092966 4.865305 6.943244 6.085258 43 H 2.137101 8.119762 4.188527 6.571466 4.571699 44 H 2.903875 5.161921 2.724109 3.674202 2.549424 45 H 4.162848 4.606633 3.810333 2.589500 3.039599 46 H 4.249978 7.627848 6.309812 2.660365 3.065085 47 H 4.384613 8.728514 6.828793 3.885097 2.490366 48 H 3.029469 8.023926 5.747999 3.732964 2.477327 36 37 38 39 40 36 H 0.000000 37 H 2.321080 0.000000 38 H 4.711048 2.449379 0.000000 39 H 6.300722 4.958640 4.309445 0.000000 40 H 4.767798 4.303281 4.956871 2.463804 0.000000 41 H 8.295439 8.899126 10.195253 7.476953 5.582089 42 H 11.127394 12.302256 13.994405 11.692876 9.599844 43 H 9.730609 11.200437 13.182225 11.624969 9.310578 44 H 5.982474 7.059246 9.019983 8.318514 6.133658 45 H 4.849990 5.528325 7.336068 6.675020 4.613104 46 H 5.836233 6.932655 8.518602 6.454598 4.124830 47 H 5.387719 7.004281 8.911791 7.606904 5.223517 48 H 6.720837 8.149010 9.968997 8.152563 5.771755 41 42 43 44 45 41 H 0.000000 42 H 4.287262 0.000000 43 H 4.949538 2.517324 0.000000 44 H 4.491857 6.066399 4.639845 0.000000 45 H 4.548887 7.232918 6.153023 1.762453 0.000000 46 H 3.649674 6.434811 6.035306 4.800078 4.443728 47 H 5.010556 6.880753 5.910512 4.890363 4.835106 48 H 3.662430 5.149758 4.487216 4.436832 4.756853 46 47 48 46 H 0.000000 47 H 1.770437 0.000000 48 H 1.773559 1.766226 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): 0.2274857 0.0709898 0.0645103 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 3101.1382012856 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-74903.chk" B after Tr= 0.026623 0.005890 -0.008949 Rot= 1.000000 -0.000182 0.000585 -0.000498 Ang= -0.09 deg. ExpMin= 3.60D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41181075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 3301. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3665 726. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3301. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 3129 758. Error on total polarization charges = 0.02222 SCF Done: E(RB3LYP) = -1795.82671246 A.U. after 13 cycles NFock= 13 Conv=0.31D-08 -V/T= 2.0034 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000016164 0.000635907 -0.000248380 2 9 0.000260426 0.001229311 -0.000002744 3 9 -0.000314074 0.000054770 0.000119398 4 8 -0.000716449 -0.000668028 0.001165977 5 7 0.001158502 -0.000087579 0.000973466 6 7 -0.000322757 -0.001846721 0.001225545 7 7 -0.000250515 0.000708811 -0.000861458 8 7 0.000066619 0.000028963 -0.000640735 9 7 -0.000218927 0.000420474 -0.000816527 10 6 -0.002811347 0.000111842 -0.001606630 11 6 0.001304160 0.000609000 0.000556193 12 6 0.001233478 -0.000122566 -0.000490105 13 6 -0.001293544 -0.000124679 -0.000073974 14 6 0.000181447 0.000276478 0.000655674 15 6 0.000109004 -0.000045102 0.000200241 16 6 -0.000192807 -0.000801168 -0.000082667 17 6 -0.000098407 -0.000119014 -0.000207022 18 6 0.000675570 -0.000186794 -0.000138584 19 6 0.000280999 -0.000741831 0.001600606 20 6 0.000329864 -0.000077091 -0.000020690 21 6 0.000302052 -0.000277621 -0.000699137 22 6 0.000484317 -0.000124152 -0.000610892 23 6 0.000257682 0.000056007 -0.000302736 24 6 -0.000693343 0.000233896 0.000612652 25 6 -0.000660382 0.000328428 0.000170776 26 6 -0.000315673 -0.000933055 -0.000288154 27 6 0.000267908 0.000195677 0.000324505 28 6 0.000043946 0.000135996 0.000020507 29 6 0.000514163 -0.000254481 -0.000284509 30 6 -0.000085915 0.000029957 0.000280531 31 6 -0.000116297 0.000212944 0.000034800 32 1 -0.000199734 -0.000090549 -0.000115857 33 1 0.000154772 0.000162696 -0.000307578 34 1 0.000605477 0.000964928 -0.000085547 35 1 0.000258691 -0.000261125 0.000291115 36 1 0.000060903 0.000003510 -0.000093501 37 1 -0.000098977 0.000132487 -0.000073819 38 1 0.000289730 -0.000118290 0.000028403 39 1 0.000014495 0.000014603 0.000250798 40 1 -0.000166309 0.000125143 -0.000040853 41 1 0.000057308 -0.000097841 0.000077867 42 1 0.000075816 -0.000041545 0.000089629 43 1 -0.000104275 0.000001835 0.000066988 44 1 -0.000514985 0.000527374 -0.000655771 45 1 0.000222040 0.000016158 0.000142830 46 1 -0.000057309 0.000012364 -0.000126977 47 1 -0.000149914 -0.000187769 -0.000023686 48 1 0.000156408 -0.000022559 0.000010032 ------------------------------------------------------------------- Cartesian Forces: Max 0.002811347 RMS 0.000551971 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002235989 RMS 0.000527732 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= 7.32D-05 DEPred=-2.95D-04 R=-2.49D-01 Trust test=-2.49D-01 RLast= 2.07D-01 DXMaxT set to 2.52D-01 ITU= -1 1 0 Eigenvalues --- 0.00216 0.00232 0.00256 0.00536 0.00687 Eigenvalues --- 0.00943 0.01098 0.01175 0.01332 0.01482 Eigenvalues --- 0.01593 0.01638 0.01693 0.01761 0.01817 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 0.02195 0.02198 0.02228 0.02235 Eigenvalues --- 0.02252 0.02268 0.02283 0.02318 0.02417 Eigenvalues --- 0.02467 0.02513 0.02539 0.03995 0.04365 Eigenvalues --- 0.04696 0.05317 0.05378 0.05426 0.05593 Eigenvalues --- 0.05855 0.06504 0.07164 0.09665 0.12696 Eigenvalues --- 0.14859 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 0.16698 Eigenvalues --- 0.17333 0.17822 0.19420 0.21864 0.22060 Eigenvalues --- 0.22190 0.22583 0.23199 0.23536 0.23706 Eigenvalues --- 0.23750 0.24331 0.24659 0.24839 0.24996 Eigenvalues --- 0.24997 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25342 0.26486 0.27761 0.28291 0.28561 Eigenvalues --- 0.29317 0.30944 0.32192 0.33443 0.34571 Eigenvalues --- 0.34603 0.34684 0.34749 0.34944 0.34978 Eigenvalues --- 0.35365 0.35578 0.35646 0.35647 0.35676 Eigenvalues --- 0.35728 0.35774 0.35954 0.36118 0.36172 Eigenvalues --- 0.36269 0.36783 0.40743 0.41426 0.41812 Eigenvalues --- 0.42183 0.42734 0.43297 0.45166 0.45439 Eigenvalues --- 0.46173 0.46384 0.46437 0.46740 0.46966 Eigenvalues --- 0.47897 0.48017 0.48223 0.48864 0.49691 Eigenvalues --- 0.50914 0.51475 0.53177 0.53627 0.58714 Eigenvalues --- 0.61813 0.64244 1.30257 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 1 RFO step: Lambda=-6.03475174D-04. EnCoef did 3 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.38100 0.34243 0.27657 Iteration 1 RMS(Cart)= 0.09959565 RMS(Int)= 0.00096005 Iteration 2 RMS(Cart)= 0.00281553 RMS(Int)= 0.00000402 Iteration 3 RMS(Cart)= 0.00000153 RMS(Int)= 0.00000398 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000398 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30774 -0.00046 0.00266 -0.00608 -0.00341 3.30432 R2 3.25807 0.00041 0.00199 -0.00307 -0.00108 3.25699 R3 2.58308 0.00008 0.00157 -0.00285 -0.00129 2.58179 R4 2.57401 -0.00033 -0.00691 0.01292 0.00601 2.58002 R5 2.67986 -0.00005 -0.00500 0.00948 0.00448 2.68435 R6 1.84569 -0.00067 -0.00371 0.00703 0.00332 1.84901 R7 2.57281 -0.00135 -0.00125 0.00091 -0.00034 2.57247 R8 2.54675 0.00087 0.00394 -0.00646 -0.00252 2.54423 R9 2.75544 -0.00104 -0.00526 0.00892 0.00366 2.75910 R10 2.49730 0.00006 -0.00012 0.00023 0.00012 2.49742 R11 2.57444 -0.00010 -0.00032 0.00042 0.00010 2.57454 R12 2.50533 -0.00197 -0.00455 0.00681 0.00226 2.50758 R13 2.46246 -0.00030 -0.00166 0.00319 0.00153 2.46399 R14 2.61689 -0.00048 -0.00090 0.00135 0.00045 2.61734 R15 2.18693 -0.00083 -0.00111 0.00180 0.00069 2.18762 R16 2.04045 -0.00024 -0.00031 0.00018 -0.00014 2.04031 R17 2.03775 0.00018 0.00057 -0.00095 -0.00038 2.03737 R18 2.95413 -0.00070 -0.00033 -0.00031 -0.00064 2.95349 R19 2.05650 0.00085 0.00139 -0.00153 -0.00013 2.05637 R20 2.05558 0.00011 0.00096 -0.00174 -0.00078 2.05480 R21 2.97906 -0.00061 -0.00110 0.00233 0.00123 2.98029 R22 2.89786 -0.00024 0.00020 -0.00151 -0.00132 2.89654 R23 2.91436 0.00015 -0.00011 0.00051 0.00040 2.91477 R24 2.85679 -0.00116 -0.00185 0.00279 0.00094 2.85773 R25 2.06055 -0.00041 0.00088 -0.00199 -0.00111 2.05944 R26 2.06172 -0.00007 -0.00033 0.00051 0.00017 2.06190 R27 2.06235 0.00022 0.00055 -0.00069 -0.00014 2.06221 R28 2.06197 -0.00002 0.00004 -0.00012 -0.00008 2.06189 R29 2.59012 0.00043 0.00024 -0.00026 -0.00001 2.59010 R30 2.03761 -0.00011 -0.00017 0.00015 -0.00003 2.03758 R31 2.78360 0.00015 0.00030 -0.00028 0.00002 2.78362 R32 2.69761 0.00066 0.00188 -0.00276 -0.00088 2.69673 R33 2.65613 -0.00056 -0.00143 0.00206 0.00064 2.65677 R34 2.65526 -0.00090 -0.00170 0.00223 0.00053 2.65578 R35 2.61856 0.00039 0.00026 -0.00005 0.00020 2.61877 R36 2.04574 0.00011 0.00058 -0.00096 -0.00038 2.04536 R37 2.65483 -0.00081 -0.00129 0.00151 0.00022 2.65504 R38 2.04587 -0.00002 0.00023 -0.00049 -0.00026 2.04561 R39 2.65203 -0.00051 -0.00117 0.00162 0.00045 2.65248 R40 2.62079 0.00047 0.00034 -0.00011 0.00023 2.62102 R41 2.04628 -0.00009 0.00012 -0.00036 -0.00025 2.04603 R42 2.04394 0.00001 0.00017 -0.00031 -0.00014 2.04380 R43 2.64373 -0.00009 -0.00024 0.00021 -0.00003 2.64370 R44 2.63810 0.00053 -0.00011 0.00061 0.00050 2.63860 R45 2.61578 -0.00025 0.00076 -0.00175 -0.00099 2.61479 R46 2.04129 0.00013 0.00013 -0.00002 0.00011 2.04140 R47 2.61605 -0.00038 0.00074 -0.00177 -0.00103 2.61503 R48 2.62997 0.00043 0.00018 0.00019 0.00037 2.63034 R49 2.04521 -0.00009 -0.00000 -0.00013 -0.00013 2.04508 R50 2.61661 -0.00004 -0.00012 0.00022 0.00010 2.61670 R51 2.04535 0.00005 0.00023 -0.00036 -0.00013 2.04522 A1 1.56050 -0.00062 -0.00145 0.00210 0.00066 1.56115 A2 1.86766 0.00026 0.00621 -0.01076 -0.00455 1.86311 A3 1.90384 0.00112 0.00024 0.00213 0.00237 1.90621 A4 2.11627 -0.00049 -0.00400 0.00595 0.00195 2.11822 A5 2.26308 -0.00063 0.00375 -0.00807 -0.00432 2.25875 A6 1.80051 -0.00223 -0.00231 -0.00094 -0.00325 1.79725 A7 1.79668 -0.00137 -0.00080 -0.00244 -0.00324 1.79344 A8 1.96597 -0.00003 0.00055 -0.00040 0.00016 1.96613 A9 1.99644 0.00224 0.00262 0.00097 0.00358 2.00003 A10 2.12911 -0.00117 -0.00124 -0.00079 -0.00203 2.12709 A11 2.15759 -0.00107 -0.00137 -0.00019 -0.00156 2.15603 A12 1.92731 0.00025 0.00026 0.00027 0.00053 1.92784 A13 2.14886 0.00018 -0.00014 0.00127 0.00113 2.14999 A14 2.20692 -0.00043 -0.00008 -0.00166 -0.00173 2.20519 A15 1.98494 0.00035 -0.00016 0.00154 0.00139 1.98633 A16 1.89395 -0.00021 0.00277 -0.00630 -0.00353 1.89042 A17 1.85492 -0.00013 -0.00195 0.00260 0.00065 1.85556 A18 1.93028 -0.00028 -0.00326 0.00547 0.00222 1.93249 A19 1.90801 0.00005 0.00071 -0.00130 -0.00059 1.90742 A20 1.88811 0.00024 0.00209 -0.00237 -0.00028 1.88783 A21 1.91462 0.00019 0.00247 -0.00603 -0.00356 1.91105 A22 1.92398 -0.00093 -0.00264 0.00571 0.00308 1.92706 A23 1.86880 0.00012 -0.00149 0.00025 -0.00125 1.86755 A24 1.89949 0.00065 0.00117 0.00068 0.00185 1.90134 A25 1.92582 -0.00120 -0.00155 0.00079 -0.00076 1.92506 A26 1.93114 0.00113 0.00199 -0.00145 0.00054 1.93168 A27 1.95984 0.00049 -0.00184 0.00298 0.00115 1.96099 A28 1.93714 -0.00063 -0.00404 0.00819 0.00416 1.94130 A29 1.87867 0.00009 0.00194 -0.00335 -0.00142 1.87725 A30 1.91644 -0.00051 -0.00097 -0.00132 -0.00227 1.91416 A31 1.89026 -0.00012 0.00282 -0.00540 -0.00258 1.88767 A32 1.87873 0.00073 0.00249 -0.00169 0.00079 1.87952 A33 1.93700 0.00010 -0.00236 0.00456 0.00221 1.93920 A34 1.91633 0.00016 0.00267 -0.00425 -0.00158 1.91474 A35 1.93320 -0.00004 -0.00022 0.00006 -0.00015 1.93305 A36 1.89256 -0.00009 0.00066 -0.00131 -0.00066 1.89190 A37 1.89772 -0.00012 -0.00150 0.00214 0.00064 1.89836 A38 1.88581 -0.00001 0.00080 -0.00132 -0.00052 1.88529 A39 1.97878 0.00072 0.00056 -0.00069 -0.00013 1.97866 A40 2.13388 0.00119 -0.00155 0.00436 0.00280 2.13668 A41 2.17018 -0.00191 0.00114 -0.00421 -0.00309 2.16710 A42 1.92999 0.00037 0.00032 0.00026 0.00058 1.93057 A43 2.10175 -0.00018 0.00132 -0.00285 -0.00154 2.10021 A44 2.25120 -0.00019 -0.00165 0.00265 0.00099 2.25219 A45 1.98945 -0.00043 0.00002 -0.00133 -0.00131 1.98815 A46 2.09001 0.00014 -0.00066 0.00186 0.00120 2.09121 A47 2.20362 0.00029 0.00063 -0.00053 0.00010 2.20372 A48 2.11372 0.00027 0.00127 -0.00193 -0.00066 2.11306 A49 2.09742 0.00014 -0.00032 0.00105 0.00073 2.09815 A50 2.07204 -0.00041 -0.00096 0.00089 -0.00007 2.07197 A51 2.11006 0.00026 0.00047 -0.00032 0.00014 2.11020 A52 2.10026 -0.00027 -0.00130 0.00172 0.00043 2.10068 A53 2.07279 0.00001 0.00079 -0.00135 -0.00055 2.07223 A54 2.09052 0.00031 0.00151 -0.00219 -0.00068 2.08984 A55 2.09592 0.00016 0.00166 -0.00248 -0.00082 2.09510 A56 2.09672 -0.00048 -0.00318 0.00468 0.00150 2.09822 A57 2.09493 0.00012 0.00082 -0.00116 -0.00033 2.09459 A58 2.09496 0.00059 0.00219 -0.00304 -0.00085 2.09411 A59 2.09329 -0.00071 -0.00301 0.00420 0.00119 2.09448 A60 2.08999 0.00050 0.00232 -0.00330 -0.00098 2.08901 A61 2.09624 -0.00049 -0.00300 0.00438 0.00138 2.09762 A62 2.09695 -0.00002 0.00069 -0.00109 -0.00040 2.09655 A63 2.11043 0.00004 -0.00034 0.00075 0.00041 2.11084 A64 2.08652 -0.00024 -0.00189 0.00295 0.00106 2.08758 A65 2.08621 0.00019 0.00224 -0.00372 -0.00148 2.08473 A66 2.10266 -0.00170 -0.00147 -0.00031 -0.00177 2.10089 A67 2.14839 0.00159 0.00037 0.00175 0.00214 2.15053 A68 2.03213 0.00011 0.00105 -0.00144 -0.00038 2.03175 A69 2.09353 0.00009 0.00060 -0.00124 -0.00064 2.09289 A70 2.09119 -0.00009 -0.00160 0.00287 0.00126 2.09245 A71 2.09846 -0.00000 0.00100 -0.00164 -0.00063 2.09783 A72 2.06401 0.00002 0.00222 -0.00418 -0.00196 2.06205 A73 2.07201 -0.00010 0.00001 -0.00018 -0.00017 2.07184 A74 2.14716 0.00008 -0.00223 0.00436 0.00213 2.14929 A75 2.05507 -0.00003 0.00170 -0.00331 -0.00161 2.05345 A76 2.10879 -0.00007 -0.00319 0.00587 0.00268 2.11147 A77 2.11932 0.00010 0.00149 -0.00256 -0.00107 2.11826 A78 2.08059 0.00015 -0.00022 0.00072 0.00050 2.08109 A79 2.11597 0.00004 0.00179 -0.00319 -0.00140 2.11456 A80 2.08662 -0.00019 -0.00157 0.00248 0.00090 2.08753 A81 2.08168 0.00083 0.00115 -0.00087 0.00027 2.08196 A82 2.04363 -0.00043 -0.00025 -0.00003 -0.00028 2.04335 A83 2.15787 -0.00040 -0.00090 0.00091 0.00001 2.15788 A84 3.13179 0.00091 0.00715 0.00401 0.01117 3.14296 A85 3.14683 -0.00031 -0.00382 0.00276 -0.00107 3.14577 D1 0.00430 -0.00017 -0.00450 0.00668 0.00218 0.00648 D2 3.11873 -0.00023 0.00395 -0.01474 -0.01082 3.10791 D3 0.00345 0.00014 0.00314 -0.00377 -0.00063 0.00282 D4 -3.11621 0.00006 0.00366 -0.00596 -0.00230 -3.11851 D5 1.31991 -0.00000 -0.04106 0.06438 0.02332 1.34323 D6 -0.77150 -0.00035 -0.04243 0.06378 0.02136 -0.75015 D7 -2.87324 -0.00126 -0.04242 0.06212 0.01970 -2.85354 D8 -0.00430 0.00010 0.00159 -0.00180 -0.00021 -0.00451 D9 3.13688 0.00010 -0.00151 0.00506 0.00355 3.14042 D10 0.00359 -0.00006 -0.00122 0.00093 -0.00029 0.00330 D11 -3.12358 -0.00010 -0.00548 0.00913 0.00365 -3.11993 D12 -3.13754 -0.00007 0.00226 -0.00669 -0.00444 3.14120 D13 0.01847 -0.00011 -0.00200 0.00151 -0.00050 0.01797 D14 -1.63522 -0.00011 -0.01100 0.02304 0.01205 -1.62317 D15 2.49186 0.00018 -0.00876 0.01961 0.01086 2.50273 D16 0.46482 0.00007 -0.01153 0.02411 0.01258 0.47739 D17 1.50587 -0.00010 -0.01483 0.03147 0.01664 1.52251 D18 -0.65024 0.00019 -0.01258 0.02804 0.01545 -0.63478 D19 -2.67728 0.00008 -0.01536 0.03253 0.01717 -2.66011 D20 0.00375 -0.00009 -0.00148 0.00213 0.00065 0.00440 D21 3.13617 0.00003 0.00016 0.00023 0.00039 3.13656 D22 -0.00169 0.00005 0.00078 -0.00161 -0.00083 -0.00252 D23 -3.13394 -0.00007 -0.00089 0.00033 -0.00056 -3.13450 D24 -0.00121 0.00001 0.00029 0.00035 0.00064 -0.00057 D25 3.12537 0.00006 0.00473 -0.00816 -0.00342 3.12194 D26 -0.01084 0.00015 0.00456 -0.00766 -0.00311 -0.01395 D27 -3.12462 0.00015 -0.00405 0.01412 0.01005 -3.11457 D28 0.01377 -0.00004 -0.00209 0.00472 0.00263 0.01640 D29 3.14102 -0.00006 -0.00282 0.00481 0.00199 -3.14017 D30 0.95636 0.00023 -0.01213 0.01752 0.00540 0.96176 D31 3.06267 -0.00039 -0.01311 0.02126 0.00815 3.07082 D32 -1.09846 0.00068 -0.01087 0.02040 0.00953 -1.08893 D33 3.09257 -0.00002 -0.01107 0.01454 0.00347 3.09603 D34 -1.08431 -0.00063 -0.01206 0.01828 0.00621 -1.07810 D35 1.03775 0.00044 -0.00982 0.01742 0.00760 1.04535 D36 -1.11348 0.00013 -0.01005 0.01415 0.00411 -1.10938 D37 0.99282 -0.00048 -0.01104 0.01789 0.00685 0.99968 D38 3.11488 0.00059 -0.00879 0.01703 0.00824 3.12312 D39 -1.06551 -0.00035 -0.00755 -0.06495 -0.07250 -1.13801 D40 1.08700 -0.00113 -0.01309 -0.05842 -0.07151 1.01549 D41 3.13877 -0.00055 -0.01118 -0.05789 -0.06908 3.06970 D42 3.11713 -0.00043 -0.00972 -0.06145 -0.07117 3.04596 D43 -1.01354 -0.00121 -0.01526 -0.05492 -0.07019 -1.08372 D44 1.03824 -0.00063 -0.01336 -0.05440 -0.06775 0.97049 D45 0.99832 -0.00007 -0.00982 -0.06197 -0.07178 0.92654 D46 -3.13235 -0.00085 -0.01535 -0.05544 -0.07079 3.08004 D47 -1.08057 -0.00027 -0.01345 -0.05491 -0.06836 -1.14893 D48 -0.05527 0.00053 0.02818 0.01583 0.04401 -0.01126 D49 3.08578 0.00104 0.03624 0.01329 0.04954 3.13531 D50 2.02756 0.00017 0.02941 0.00916 0.03856 2.06612 D51 -1.11458 0.00067 0.03747 0.00661 0.04408 -1.07050 D52 -2.15244 0.00093 0.03115 0.00958 0.04073 -2.11171 D53 0.98861 0.00144 0.03921 0.00704 0.04626 1.03487 D54 1.04110 -0.00043 -0.00990 0.01846 0.00856 1.04966 D55 3.13321 -0.00038 -0.00885 0.01696 0.00811 3.14132 D56 -1.06864 -0.00032 -0.00629 0.01266 0.00637 -1.06227 D57 -1.12298 0.00042 -0.00270 0.00673 0.00402 -1.11895 D58 0.96914 0.00047 -0.00165 0.00523 0.00358 0.97271 D59 3.05047 0.00053 0.00091 0.00092 0.00183 3.05231 D60 3.11319 -0.00010 -0.00679 0.01261 0.00582 3.11901 D61 -1.07788 -0.00005 -0.00574 0.01111 0.00537 -1.07251 D62 1.00345 0.00001 -0.00318 0.00680 0.00363 1.00708 D63 2.35830 -0.00009 -0.01288 0.01013 -0.00275 2.35555 D64 -0.81349 -0.00011 -0.00351 -0.01361 -0.01711 -0.83060 D65 -1.74764 -0.00028 -0.01872 0.01877 0.00004 -1.74761 D66 1.36375 -0.00030 -0.00935 -0.00497 -0.01432 1.34943 D67 0.30656 -0.00028 -0.01444 0.01061 -0.00384 0.30272 D68 -2.86523 -0.00030 -0.00507 -0.01313 -0.01820 -2.88343 D69 -0.01022 -0.00009 -0.00135 0.00041 -0.00093 -0.01114 D70 -3.13636 -0.00007 -0.00055 0.00030 -0.00026 -3.13662 D71 3.10705 0.00001 -0.00187 0.00275 0.00088 3.10793 D72 -0.01910 0.00002 -0.00107 0.00263 0.00156 -0.01754 D73 2.85791 0.00006 -0.00599 0.01364 0.00765 2.86555 D74 -0.28634 0.00006 -0.00643 0.01429 0.00785 -0.27848 D75 -0.29994 0.00004 -0.00682 0.01373 0.00692 -0.29302 D76 2.83900 0.00003 -0.00726 0.01438 0.00712 2.84612 D77 3.12855 0.00001 -0.00161 0.00313 0.00152 3.13007 D78 -0.02728 -0.00004 -0.00425 0.00705 0.00279 -0.02449 D79 -0.01043 0.00001 -0.00117 0.00248 0.00131 -0.00911 D80 3.11693 -0.00003 -0.00382 0.00641 0.00259 3.11952 D81 -3.13109 0.00001 0.00187 -0.00328 -0.00141 -3.13250 D82 0.00152 0.00002 0.00293 -0.00508 -0.00215 -0.00063 D83 0.00791 0.00000 0.00144 -0.00265 -0.00121 0.00670 D84 3.14052 0.00002 0.00250 -0.00445 -0.00195 3.13857 D85 0.00649 -0.00002 -0.00025 -0.00010 -0.00035 0.00614 D86 3.13950 -0.00003 -0.00097 0.00114 0.00017 3.13967 D87 -3.12109 0.00002 0.00238 -0.00398 -0.00161 -3.12270 D88 0.01192 0.00002 0.00166 -0.00275 -0.00109 0.01083 D89 3.13935 0.00002 0.00132 -0.00229 -0.00098 3.13838 D90 0.00012 0.00003 0.00143 -0.00219 -0.00075 -0.00063 D91 0.00634 0.00002 0.00201 -0.00349 -0.00148 0.00486 D92 -3.13289 0.00003 0.00213 -0.00339 -0.00126 -3.13415 D93 3.14136 -0.00000 -0.00105 0.00213 0.00108 -3.14075 D94 0.00374 -0.00002 -0.00213 0.00359 0.00147 0.00521 D95 -0.00260 -0.00001 -0.00117 0.00203 0.00086 -0.00174 D96 -3.14021 -0.00004 -0.00225 0.00349 0.00124 -3.13897 D97 -0.00150 -0.00000 -0.00028 0.00041 0.00013 -0.00137 D98 -3.13411 -0.00002 -0.00132 0.00218 0.00086 -3.13326 D99 3.13611 0.00002 0.00080 -0.00104 -0.00025 3.13586 D100 0.00350 0.00001 -0.00025 0.00072 0.00047 0.00398 D101 -3.13611 0.00012 0.00272 -0.00085 0.00187 -3.13424 D102 0.00720 0.00027 0.00089 0.00496 0.00585 0.01305 D103 0.00599 -0.00035 -0.00482 0.00153 -0.00329 0.00270 D104 -3.13389 -0.00020 -0.00665 0.00734 0.00069 -3.13320 D105 -0.00845 0.00046 -0.00033 0.00525 0.00493 -0.00352 D106 3.13786 -0.00019 -0.00403 0.00222 -0.00181 3.13605 D107 3.13262 0.00095 0.00744 0.00281 0.01025 -3.14032 D108 -0.00426 0.00030 0.00374 -0.00023 0.00351 -0.00074 D109 3.13783 0.00016 0.00267 -0.00187 0.00080 3.13862 D110 -0.00371 0.00015 0.00292 -0.00237 0.00056 -0.00316 D111 -0.00549 0.00001 0.00452 -0.00771 -0.00319 -0.00868 D112 3.13615 0.00000 0.00477 -0.00820 -0.00343 3.13272 D113 3.14088 0.00012 0.00070 0.00123 0.00193 -3.14038 D114 0.00193 -0.00008 -0.00145 0.00151 0.00006 0.00199 D115 -0.00077 0.00013 0.00045 0.00172 0.00217 0.00140 D116 -3.13971 -0.00007 -0.00169 0.00200 0.00030 -3.13941 D117 0.00262 -0.00019 -0.00165 -0.00034 -0.00199 0.00063 D118 -3.13729 -0.00031 -0.00225 -0.00141 -0.00366 -3.14095 D119 3.14155 0.00001 0.00051 -0.00062 -0.00011 3.14144 D120 0.00164 -0.00011 -0.00009 -0.00169 -0.00178 -0.00014 D121 -3.13703 -0.00067 -0.00413 -0.00334 -0.00747 3.13868 D122 -0.00007 -0.00003 -0.00050 -0.00037 -0.00087 -0.00094 D123 0.00291 -0.00055 -0.00354 -0.00229 -0.00583 -0.00292 D124 3.13988 0.00009 0.00009 0.00068 0.00077 3.14064 Item Value Threshold Converged? Maximum Force 0.002236 0.000450 NO RMS Force 0.000528 0.000300 NO Maximum Displacement 0.408259 0.001800 NO RMS Displacement 0.100113 0.001200 NO Predicted change in Energy=-3.106705D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.946706 8.028249 6.774055 2 9 0 -1.984724 10.798119 2.696254 3 9 0 2.469473 9.226252 -0.005774 4 8 0 1.110170 8.492714 4.545144 5 7 0 1.092171 11.353005 5.042263 6 7 0 2.102357 11.195424 5.941047 7 7 0 2.606644 12.839062 4.476310 8 7 0 -0.480102 7.377628 6.531459 9 7 0 3.738798 3.999763 11.933720 10 6 0 2.983817 12.102913 5.558866 11 6 0 1.413620 12.337914 4.182445 12 6 0 -0.111273 10.528247 5.099265 13 6 0 -0.042592 9.249235 4.203647 14 6 0 -1.348495 8.394646 4.430685 15 6 0 -1.426554 7.179638 3.483720 16 6 0 -1.455911 7.929496 5.865602 17 6 0 -2.159374 7.284786 8.114914 18 6 0 -0.849828 7.012773 7.815402 19 6 0 2.965190 4.512943 11.242125 20 6 0 0.133907 6.375821 8.707799 21 6 0 -0.090214 6.292797 10.093236 22 6 0 0.831277 5.680775 10.927921 23 6 0 2.010459 5.140982 10.387415 24 6 0 2.251150 5.222091 9.006956 25 6 0 1.319573 5.834707 8.181978 26 6 0 0.098711 9.640160 2.728306 27 6 0 1.228554 9.253956 1.999293 28 6 0 1.350428 9.619480 0.670335 29 6 0 0.394526 10.361392 -0.001048 30 6 0 -0.736792 10.751878 0.709636 31 6 0 -0.858453 10.388526 2.040263 32 1 0 3.919403 12.243511 6.079091 33 1 0 0.762052 12.663233 3.387464 34 1 0 0.903848 8.025674 5.379817 35 1 0 -2.203017 9.039552 4.226795 36 1 0 -2.705541 7.079224 9.021583 37 1 0 -0.984634 6.718753 10.529214 38 1 0 0.645344 5.626270 11.992928 39 1 0 3.157736 4.804945 8.587003 40 1 0 1.505431 5.888114 7.117872 41 1 0 2.000837 8.666666 2.474299 42 1 0 0.524954 10.626223 -1.042217 43 1 0 -1.520012 11.332909 0.240266 44 1 0 -0.962965 11.146602 4.822864 45 1 0 -0.230115 10.232734 6.138922 46 1 0 -0.577456 6.510649 3.632054 47 1 0 -2.343495 6.620510 3.677319 48 1 0 -1.441538 7.502071 2.441450 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.022555 0.000000 3 F 8.759925 5.441653 0.000000 4 O 4.652098 4.279212 4.805896 0.000000 5 N 5.510503 3.908829 5.648249 2.903225 0.000000 6 N 6.018135 5.233619 6.275117 3.199628 1.361293 7 N 7.698263 5.330545 5.758497 4.597272 2.195972 8 N 2.562478 5.354666 7.406269 2.778099 4.526961 9 N 9.356645 12.818234 13.094995 9.038105 10.419548 10 C 7.297306 5.880768 6.285296 4.191863 2.099420 11 C 6.655982 4.016027 5.323386 3.874170 1.346351 12 C 4.134561 3.058940 5.866588 2.437697 1.460052 13 C 4.065918 2.905710 4.902063 1.420495 2.533143 14 C 2.860055 3.031455 5.911904 2.463281 3.883654 15 C 3.722541 3.745006 5.616424 3.047255 5.117620 16 C 1.748573 4.307367 7.180757 2.940340 4.346381 17 C 1.723522 6.460332 9.546784 4.989215 6.046829 18 C 2.551959 6.467033 8.779979 4.089793 5.504478 19 C 8.201923 11.706280 12.205583 8.008072 9.419816 20 C 3.995004 7.757834 9.460770 4.770955 6.255140 21 C 4.710446 8.865802 10.823454 6.087847 7.246798 22 C 6.085918 10.093435 11.610331 6.980303 8.178217 23 C 6.779835 10.349814 11.176695 6.795348 8.246402 24 C 6.314910 9.426542 9.864598 5.648591 7.392573 25 C 4.999501 8.102284 8.936673 4.509480 6.353041 26 C 5.314218 2.383820 3.642392 2.374991 3.045521 27 C 6.460148 3.632541 2.358165 2.659861 3.699226 28 C 7.632351 4.076369 1.365288 4.042459 4.710155 29 C 7.906290 3.623120 2.365157 4.967089 5.187002 30 C 7.005645 2.346513 3.622083 4.819359 4.741109 31 C 5.686871 1.366227 4.075812 3.707292 3.707716 32 H 8.086709 6.956397 6.944907 4.930847 3.140263 33 H 6.834249 3.391341 5.122713 4.342192 2.136360 34 H 4.095202 4.819939 5.735604 0.978455 3.349707 35 H 2.839779 2.341530 6.307270 3.373068 4.107958 36 H 2.451569 7.372893 10.624673 6.049472 6.965832 37 H 4.434605 8.888007 11.366811 6.583634 7.476366 38 H 6.775615 10.958715 12.659232 7.993876 9.017034 39 H 7.137274 9.852104 9.688007 5.841985 7.727149 40 H 4.951758 7.472620 7.925837 3.682269 5.860374 41 H 6.585868 4.525158 2.585251 2.260961 3.825772 42 H 8.938457 4.506018 2.610610 6.009405 6.153929 43 H 7.459667 2.556136 4.518244 5.789347 5.466542 44 H 4.179295 2.384932 6.227770 3.379074 2.077095 45 H 3.555702 3.905161 6.786610 2.713699 2.050881 46 H 4.217657 4.608528 5.467364 2.758695 5.312698 47 H 3.454761 4.306231 6.596948 4.023192 6.005280 48 H 4.616694 3.350211 4.925212 3.452263 5.292788 6 7 8 9 10 6 N 0.000000 7 N 2.258606 0.000000 8 N 4.646854 6.601432 0.000000 9 N 9.506188 11.620152 7.641565 0.000000 10 C 1.321578 1.362388 5.939107 10.337785 0.000000 11 C 2.207334 1.326957 5.805901 11.619530 2.101257 12 C 2.460463 3.621465 3.480462 10.205583 3.502911 13 C 3.377427 4.469860 3.018781 10.080174 4.374842 14 C 4.694031 5.949625 2.490318 10.074278 5.813171 15 C 5.883724 7.020043 3.197450 10.401681 6.927932 16 C 4.830451 6.522141 1.303889 8.902239 6.101039 17 C 6.179089 8.173392 2.309957 7.756487 7.496675 18 C 5.451897 7.552640 1.385036 6.862526 6.760052 19 C 8.573299 10.734479 6.501294 1.157639 9.481952 20 C 5.895616 8.111313 2.473272 5.389570 7.130030 21 C 6.788505 9.037504 3.743678 4.827703 7.985463 22 C 7.542938 9.798789 4.891616 3.505868 8.643149 23 C 7.512317 9.724044 5.106259 2.584685 8.528235 24 C 6.715851 8.869689 4.270149 3.503302 7.731225 25 C 5.862748 8.028045 2.888537 4.826514 6.995771 26 C 4.093305 4.424728 4.462965 11.393154 4.732975 27 C 4.479983 4.570310 5.194289 11.515238 4.885495 28 C 5.552423 5.140937 6.536782 12.812079 5.721288 29 C 6.238653 5.574859 7.234741 13.931733 6.375733 30 C 5.968682 5.451856 6.733876 13.842039 6.259653 31 C 4.963225 4.893501 5.420286 12.642449 5.484773 32 H 2.102189 2.155672 6.575493 10.112798 1.079687 33 H 3.235995 2.149191 6.274175 12.528177 3.156768 34 H 3.434926 5.185030 1.913522 8.197472 4.580633 35 H 5.111036 6.134441 3.322936 10.959076 6.169427 36 H 7.039083 9.058396 3.352959 7.713178 8.342461 37 H 7.114871 9.327009 4.082978 5.628175 8.333195 38 H 8.352463 10.600500 5.844786 3.495495 9.424039 39 H 6.996651 9.041489 4.906916 3.490912 7.903176 40 H 5.468893 7.517061 2.550466 5.634375 6.575702 41 H 4.292233 4.667327 4.927193 10.690235 4.721080 42 H 7.181794 6.299542 8.302053 14.920245 7.197285 43 H 6.755691 6.102611 7.503651 14.770476 7.011768 44 H 3.263268 3.965681 4.166248 11.124215 4.127144 45 H 2.531078 4.195763 2.892786 9.390521 3.763428 46 H 5.870261 7.134428 3.027818 9.687737 6.904251 47 H 6.769040 7.988282 3.491644 10.584458 7.872560 48 H 6.200583 7.000851 4.203334 11.366848 7.104210 11 12 13 14 15 11 C 0.000000 12 C 2.537863 0.000000 13 C 3.414811 1.562920 0.000000 14 C 4.820815 2.555380 1.577102 0.000000 15 C 5.929807 3.943746 2.591695 1.542427 0.000000 16 C 5.522804 3.024703 2.549760 1.512247 2.497301 17 C 7.332441 4.879436 4.861876 3.932284 4.689994 18 C 6.832181 4.503490 4.324138 3.689790 4.373091 19 C 10.652540 9.131442 9.001077 8.948252 9.305456 20 C 7.593618 5.506747 5.345563 4.956498 5.511094 21 C 8.587340 6.548224 6.590149 6.169727 6.801323 22 C 9.495160 7.639347 7.662468 7.370928 7.922154 23 C 9.521224 7.841486 7.702711 7.573080 7.976853 24 C 8.637842 7.000456 6.674648 6.630597 6.918355 25 C 7.635234 5.794804 5.416790 5.267264 5.605683 26 C 3.334873 2.540519 1.532782 2.558086 2.991865 27 C 3.783014 3.609540 2.544604 3.645718 3.681836 28 C 4.441711 4.751615 3.816003 4.787968 4.645384 29 C 4.737806 5.128047 4.371204 5.152326 5.058014 30 C 4.381801 4.439609 3.866260 4.447126 4.575174 31 C 3.681219 3.152030 2.577565 3.151161 3.564165 32 H 3.144063 4.488712 5.308520 6.729171 7.807562 33 H 1.078131 2.872476 3.601247 4.874787 5.905004 34 H 4.504328 2.715152 1.943252 2.471850 3.121175 35 H 4.895019 2.711606 2.170700 1.089809 2.148101 36 H 8.248549 5.831858 5.917158 4.964701 5.684524 37 H 8.809544 6.690243 6.877760 6.335067 7.074369 38 H 10.326667 8.492611 8.618122 8.296193 8.894511 39 H 8.898746 7.457004 7.014814 7.104016 7.259364 40 H 7.086966 5.312188 4.710226 4.652803 4.844753 41 H 4.091533 3.849277 2.739641 3.888375 3.870038 42 H 5.569264 6.175126 5.453191 6.200194 6.014270 43 H 5.015675 5.122684 4.715173 5.120783 5.270521 44 H 2.734504 1.088182 2.197844 2.806367 4.212485 45 H 3.310808 1.087354 2.178927 2.747256 4.219356 46 H 6.182582 4.302456 2.848272 2.186723 1.091108 47 H 6.860012 4.719656 3.532899 2.169135 1.091277 48 H 5.879487 4.241619 2.848679 2.182293 1.091107 16 17 18 19 20 16 C 0.000000 17 C 2.443341 0.000000 18 C 2.238178 1.370624 0.000000 19 C 7.754094 6.612392 5.704905 0.000000 20 C 3.608256 2.537099 1.473029 4.231936 0.000000 21 C 4.734639 3.029724 2.506772 3.717972 1.405902 22 C 5.992917 4.407931 3.779962 2.452782 2.428654 23 C 6.343369 5.210343 4.277861 1.427050 2.804886 24 C 5.562415 4.950069 3.773912 2.451269 2.429672 25 C 4.178164 3.769655 2.495700 3.717474 1.405381 26 C 3.896903 6.297800 5.803571 10.343605 6.812597 27 C 4.889672 7.263367 6.570364 10.532000 7.381460 28 C 6.141855 8.555189 7.917577 11.851030 8.752261 29 C 6.614818 9.047472 8.594100 12.931419 9.581060 30 C 5.921736 8.299555 8.030292 12.789148 9.158526 31 C 4.586611 6.944565 6.689396 11.567929 7.844910 32 H 6.895673 8.104632 7.288413 9.345005 7.461224 33 H 5.785221 7.733770 7.357478 11.531554 8.260270 34 H 2.411162 4.172889 3.167558 7.138282 3.793453 35 H 2.115675 4.265979 4.337863 9.819135 5.712799 36 H 3.499250 1.078240 2.214262 6.608614 2.942057 37 H 4.841207 2.743949 2.733020 4.579842 2.164785 38 H 6.874900 5.065187 4.648618 2.680464 3.408148 39 H 6.201176 5.885927 4.640090 2.678061 3.409660 40 H 3.808539 4.046676 2.701601 4.586006 2.155644 41 H 4.898312 7.143772 6.276068 9.749777 6.898544 42 H 7.675554 10.110582 9.664598 13.936714 10.643385 43 H 6.575084 8.877283 8.746165 13.699265 9.950240 44 H 3.417612 5.213695 5.104569 10.032086 6.249496 45 H 2.623392 4.039428 3.682767 8.304737 4.648377 46 H 2.788108 4.816408 4.222169 8.628693 5.127123 47 H 2.699969 4.490814 4.416859 9.478938 5.612764 48 H 3.450756 5.722822 5.428526 10.286205 6.558780 21 22 23 24 25 21 C 0.000000 22 C 1.385791 0.000000 23 C 2.413721 1.404988 0.000000 24 C 2.794352 2.432393 1.403630 0.000000 25 C 2.418730 2.793265 2.412992 1.386984 0.000000 26 C 8.092140 9.134937 9.086217 7.973317 6.761251 27 C 8.718917 9.625271 9.374888 8.149170 7.065772 28 C 10.096204 11.000045 10.719806 9.468241 8.411316 29 C 10.894174 11.897113 11.738147 10.535826 9.397260 30 C 10.409295 11.514699 11.519070 10.409221 9.178404 31 C 9.067280 10.198460 10.268512 9.213930 7.949952 32 H 8.222007 8.724516 8.523593 7.788184 7.228694 33 H 9.288498 10.277062 10.350946 9.442812 8.362233 34 H 5.119311 6.023726 5.884053 4.778226 3.581239 35 H 6.813497 8.086620 8.420539 7.567203 6.190569 36 H 2.933741 4.254276 5.278535 5.293198 4.295963 37 H 1.082360 2.129296 3.388223 3.876541 3.405940 38 H 2.143393 1.082488 2.162571 3.414381 3.875741 39 H 3.877064 3.414584 2.161169 1.082714 2.145530 40 H 3.400388 3.874783 3.391632 2.137364 1.081534 41 H 8.249603 9.041412 8.663022 7.389409 6.407941 42 H 11.964754 12.955134 12.764446 11.539943 10.424769 43 H 11.159215 12.316702 12.400356 11.332194 10.067982 44 H 7.217891 8.388462 8.710509 7.933285 6.686543 45 H 5.583840 6.691890 6.999700 6.284015 5.090996 46 H 6.483189 7.476824 7.362621 6.208942 4.975683 47 H 6.807985 7.970791 8.134575 7.174355 5.858968 48 H 7.863730 8.972346 8.979387 7.870206 6.584641 26 27 28 29 30 26 C 0.000000 27 C 1.398984 0.000000 28 C 2.408831 1.383688 0.000000 29 C 2.838495 2.433801 1.383813 0.000000 30 C 2.451329 2.787396 2.374945 1.391917 0.000000 31 C 1.396288 2.375822 2.710589 2.395338 1.384700 32 H 5.709894 5.729124 6.537570 7.275660 7.261968 33 H 3.164408 3.710500 4.122307 4.112854 3.615325 34 H 3.207074 3.611377 4.991881 5.888013 5.651060 35 H 2.811432 4.096756 5.060800 5.135089 4.177593 36 H 7.350345 8.337812 9.625338 10.089148 9.298001 37 H 8.400145 9.169788 10.538702 11.227526 10.618458 38 H 10.111545 10.647674 12.026803 12.897277 12.469757 39 H 8.189094 8.180058 9.440325 10.595473 10.610668 40 H 5.943485 6.132325 7.451031 8.480764 8.351603 41 H 2.151812 1.080260 2.141302 3.402893 3.867398 42 H 3.920567 3.410126 2.151226 1.082210 2.162587 43 H 3.417017 3.869217 3.370493 2.160448 1.082283 44 H 2.789928 4.044430 4.992734 5.072422 4.138309 45 H 3.477295 4.496916 5.725351 6.173003 5.477535 46 H 3.326831 3.667876 4.706734 5.382602 5.153052 47 H 3.997910 4.744506 5.628573 5.917883 5.334495 48 H 2.650676 3.223972 3.926238 4.184812 3.749280 31 32 33 34 35 31 C 0.000000 32 H 6.525413 0.000000 33 H 3.100851 4.170119 0.000000 34 H 4.454368 5.231893 5.049408 0.000000 35 H 2.899741 7.154046 4.756802 3.465548 0.000000 36 H 7.943679 8.900449 8.657289 5.214012 5.204365 37 H 9.249078 8.624159 9.454752 5.638325 6.825764 38 H 11.135350 9.459429 11.116945 7.039688 8.948546 39 H 9.495575 7.886826 9.722509 5.073376 8.104380 40 H 7.184969 6.877311 7.769865 2.819912 5.660608 41 H 3.365818 5.428558 4.282640 3.171165 4.569756 42 H 3.387034 8.053008 4.881362 6.938943 6.141810 43 H 2.137641 8.031706 4.108824 6.574791 4.649558 44 H 2.885909 5.159344 2.708546 3.679046 2.516483 45 H 4.149469 4.611432 3.802925 2.594846 2.995372 46 H 4.201273 7.686055 6.301460 2.746678 3.064559 47 H 4.368437 8.752745 6.800215 3.926604 2.484638 48 H 2.971963 8.028286 5.691076 3.795919 2.476117 36 37 38 39 40 36 H 0.000000 37 H 2.316120 0.000000 38 H 4.708332 2.448021 0.000000 39 H 6.303904 4.959242 4.311266 0.000000 40 H 4.772330 4.304374 4.957265 2.462054 0.000000 41 H 8.218083 8.808465 10.083930 7.322325 5.434018 42 H 11.148873 12.306307 13.961698 11.555980 9.486732 43 H 9.829081 11.288911 13.243095 11.582903 9.279039 44 H 6.099949 7.222794 9.190786 8.447812 6.245938 45 H 4.937823 5.673801 7.500354 6.850658 4.779768 46 H 5.822288 6.912302 8.495974 6.435261 4.108150 47 H 5.376119 6.986031 8.892189 7.593735 5.214215 48 H 6.713766 8.138444 9.955121 8.136069 5.758334 41 42 43 44 45 41 H 0.000000 42 H 4.287655 0.000000 43 H 4.949357 2.515165 0.000000 44 H 4.522163 6.073209 4.620088 0.000000 45 H 4.567185 7.231440 6.137456 1.761884 0.000000 46 H 3.554771 6.324719 5.970497 4.801948 4.500994 47 H 4.950478 6.822592 5.890514 4.868639 4.855309 48 H 3.634186 5.075762 4.418901 4.379814 4.753459 46 47 48 46 H 0.000000 47 H 1.770032 0.000000 48 H 1.774005 1.765799 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): 0.2234731 0.0704017 0.0647944 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 3097.6034093535 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-74903.chk" B after Tr= -0.047112 -0.003729 0.004460 Rot= 0.999999 -0.000027 -0.000708 0.001230 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= 41092203. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 916. Iteration 1 A*A^-1 deviation from orthogonality is 2.01D-15 for 2466 2249. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 916. Iteration 1 A^-1*A deviation from orthogonality is 1.71D-15 for 2824 2709. Error on total polarization charges = 0.02223 SCF Done: E(RB3LYP) = -1795.82682759 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 -0.000427871 0.000883895 -0.000282264 2 9 -0.000548601 0.000059796 0.000444120 3 9 -0.001871367 0.000646243 0.000900414 4 8 -0.002562798 0.000278869 0.000706524 5 7 -0.000816891 -0.001777089 0.001249673 6 7 -0.000306102 -0.000963233 0.000409235 7 7 -0.001323080 -0.000604982 -0.000526786 8 7 -0.000305821 0.000875056 0.000549182 9 7 -0.001066443 0.000863074 -0.000930838 10 6 -0.001326407 0.000370747 -0.000930829 11 6 0.002190708 0.001894572 0.000315697 12 6 0.001528924 0.000096319 -0.000189608 13 6 0.000867876 -0.000146028 0.000304596 14 6 0.000837181 0.000146017 0.000185430 15 6 -0.000135284 -0.000288583 0.000300288 16 6 0.000384885 -0.000806972 -0.000624668 17 6 -0.000106602 -0.000138916 0.000008397 18 6 0.000463409 -0.000096656 -0.000315524 19 6 0.001663900 -0.001459064 0.001572535 20 6 0.000477729 -0.000106958 0.000119254 21 6 0.000463476 -0.000378077 -0.000919667 22 6 0.000374546 0.000003144 -0.001202178 23 6 0.000012154 0.000146565 0.000036327 24 6 -0.001188919 0.000426893 0.000831917 25 6 -0.000721699 0.000317394 0.000240879 26 6 0.000085987 -0.000030399 -0.000574989 27 6 -0.000030126 -0.000087756 0.000165565 28 6 0.001955968 -0.000633035 -0.001222704 29 6 0.000147674 -0.000075338 -0.000120235 30 6 -0.000001474 -0.000041525 0.000147930 31 6 0.000431083 0.000287535 -0.000013064 32 1 -0.000078983 -0.000044710 -0.000066620 33 1 0.000074594 0.000072145 -0.000442803 34 1 0.001268842 -0.000260488 -0.001031593 35 1 -0.000384048 0.000662037 -0.000217491 36 1 0.000109030 -0.000029040 -0.000060589 37 1 -0.000162054 0.000216101 -0.000070125 38 1 0.000404961 -0.000176771 0.000103346 39 1 0.000108747 -0.000033709 0.000346589 40 1 -0.000271844 0.000255603 -0.000148220 41 1 -0.000010660 0.000187088 0.000193189 42 1 0.000238130 -0.000117544 0.000087620 43 1 -0.000217538 0.000030595 0.000165704 44 1 -0.000329246 0.000299561 -0.000577461 45 1 0.000044766 -0.000355533 0.000865736 46 1 0.000146122 0.000193914 -0.000003327 47 1 -0.000149710 -0.000362491 0.000024401 48 1 0.000062875 -0.000198264 0.000197036 ------------------------------------------------------------------- Cartesian Forces: Max 0.002562798 RMS 0.000693468 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002346661 RMS 0.000478339 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=-3.11D-04 R= 3.71D-01 Trust test= 3.71D-01 RLast= 2.49D-01 DXMaxT set to 2.52D-01 ITU= 0 -1 1 0 Eigenvalues --- 0.00230 0.00245 0.00360 0.00566 0.00697 Eigenvalues --- 0.00959 0.01089 0.01203 0.01377 0.01476 Eigenvalues --- 0.01593 0.01644 0.01711 0.01761 0.01826 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 0.02587 0.03990 0.04377 Eigenvalues --- 0.04759 0.05336 0.05383 0.05418 0.05611 Eigenvalues --- 0.05941 0.06500 0.07223 0.09696 0.12698 Eigenvalues --- 0.15439 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 0.16713 Eigenvalues --- 0.17719 0.18368 0.19952 0.21780 0.22025 Eigenvalues --- 0.22202 0.22569 0.23128 0.23544 0.23706 Eigenvalues --- 0.23814 0.24275 0.24650 0.24953 0.24993 Eigenvalues --- 0.24999 0.25000 0.25000 0.25000 0.25168 Eigenvalues --- 0.25881 0.26594 0.27473 0.28267 0.28450 Eigenvalues --- 0.29300 0.30491 0.32316 0.33550 0.34576 Eigenvalues --- 0.34659 0.34748 0.34790 0.34926 0.35161 Eigenvalues --- 0.35353 0.35603 0.35643 0.35648 0.35678 Eigenvalues --- 0.35725 0.35779 0.35952 0.36131 0.36178 Eigenvalues --- 0.36256 0.38237 0.41116 0.41438 0.41607 Eigenvalues --- 0.42187 0.42729 0.43290 0.45167 0.45932 Eigenvalues --- 0.46107 0.46409 0.46473 0.46836 0.46974 Eigenvalues --- 0.47888 0.48038 0.48194 0.48979 0.50289 Eigenvalues --- 0.50862 0.51420 0.53246 0.53619 0.58924 Eigenvalues --- 0.62078 0.64145 1.30740 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 1 RFO step: Lambda=-3.25509441D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.35515 0.29680 0.41468 -0.06663 Iteration 1 RMS(Cart)= 0.05679593 RMS(Int)= 0.00029276 Iteration 2 RMS(Cart)= 0.00090343 RMS(Int)= 0.00000636 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000636 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30432 0.00008 0.00324 -0.00135 0.00189 3.30621 R2 3.25699 0.00047 0.00105 0.00058 0.00163 3.25862 R3 2.58179 0.00068 0.00118 0.00017 0.00135 2.58314 R4 2.58002 -0.00217 -0.00569 0.00019 -0.00551 2.57451 R5 2.68435 -0.00114 -0.00420 0.00027 -0.00393 2.68041 R6 1.84901 -0.00102 -0.00355 0.00069 -0.00286 1.84615 R7 2.57247 -0.00089 0.00033 -0.00140 -0.00107 2.57140 R8 2.54423 0.00150 0.00232 0.00090 0.00322 2.54745 R9 2.75910 -0.00190 -0.00375 -0.00079 -0.00454 2.75456 R10 2.49742 0.00011 -0.00009 0.00005 -0.00004 2.49738 R11 2.57454 -0.00031 -0.00009 -0.00030 -0.00038 2.57416 R12 2.50758 -0.00232 -0.00215 -0.00163 -0.00378 2.50381 R13 2.46399 -0.00052 -0.00163 0.00035 -0.00129 2.46271 R14 2.61734 -0.00066 -0.00057 -0.00031 -0.00088 2.61646 R15 2.18762 -0.00165 -0.00068 -0.00032 -0.00101 2.18661 R16 2.04031 -0.00011 0.00014 -0.00039 -0.00025 2.04006 R17 2.03737 0.00030 0.00045 0.00010 0.00055 2.03793 R18 2.95349 -0.00075 0.00020 -0.00095 -0.00075 2.95274 R19 2.05637 0.00057 0.00034 0.00086 0.00120 2.05756 R20 2.05480 0.00092 0.00079 0.00045 0.00124 2.05604 R21 2.98029 -0.00102 -0.00220 0.00067 -0.00153 2.97876 R22 2.89654 -0.00009 0.00164 -0.00156 0.00008 2.89662 R23 2.91477 0.00020 -0.00036 0.00043 0.00007 2.91484 R24 2.85773 -0.00096 -0.00182 0.00007 -0.00175 2.85598 R25 2.05944 0.00073 0.00078 0.00037 0.00115 2.06059 R26 2.06190 -0.00001 -0.00016 -0.00006 -0.00022 2.06168 R27 2.06221 0.00032 0.00014 0.00041 0.00055 2.06277 R28 2.06189 -0.00025 0.00008 -0.00022 -0.00014 2.06175 R29 2.59010 0.00029 0.00021 0.00005 0.00027 2.59037 R30 2.03758 -0.00010 0.00003 -0.00020 -0.00017 2.03741 R31 2.78362 0.00002 -0.00004 0.00023 0.00019 2.78381 R32 2.69673 0.00105 0.00090 0.00087 0.00178 2.69851 R33 2.65677 -0.00089 -0.00065 -0.00071 -0.00136 2.65541 R34 2.65578 -0.00123 -0.00061 -0.00106 -0.00167 2.65411 R35 2.61877 0.00031 -0.00016 0.00044 0.00028 2.61905 R36 2.04536 0.00019 0.00038 0.00012 0.00050 2.04586 R37 2.65504 -0.00095 -0.00028 -0.00099 -0.00127 2.65377 R38 2.04561 0.00004 0.00025 -0.00007 0.00018 2.04579 R39 2.65248 -0.00073 -0.00046 -0.00065 -0.00111 2.65137 R40 2.62102 0.00044 -0.00018 0.00058 0.00040 2.62142 R41 2.04603 -0.00003 0.00023 -0.00016 0.00007 2.04610 R42 2.04380 0.00011 0.00014 0.00005 0.00018 2.04399 R43 2.64370 -0.00013 0.00011 -0.00033 -0.00023 2.64347 R44 2.63860 -0.00025 -0.00027 0.00000 -0.00027 2.63833 R45 2.61479 0.00016 0.00091 -0.00030 0.00061 2.61540 R46 2.04140 -0.00002 -0.00011 0.00017 0.00006 2.04145 R47 2.61503 -0.00005 0.00087 -0.00035 0.00052 2.61554 R48 2.63034 0.00050 -0.00034 0.00068 0.00034 2.63068 R49 2.04508 -0.00008 0.00011 -0.00016 -0.00004 2.04504 R50 2.61670 -0.00014 -0.00010 -0.00006 -0.00015 2.61655 R51 2.04522 0.00010 0.00013 0.00008 0.00021 2.04543 A1 1.56115 -0.00048 -0.00109 -0.00015 -0.00126 1.55990 A2 1.86311 0.00235 0.00422 0.00327 0.00749 1.87060 A3 1.90621 0.00027 -0.00212 0.00242 0.00030 1.90651 A4 2.11822 -0.00038 -0.00154 -0.00143 -0.00297 2.11525 A5 2.25875 0.00011 0.00366 -0.00100 0.00267 2.26142 A6 1.79725 -0.00114 0.00303 -0.00512 -0.00209 1.79516 A7 1.79344 -0.00029 0.00317 -0.00391 -0.00074 1.79270 A8 1.96613 0.00020 -0.00070 0.00118 0.00047 1.96660 A9 2.00003 0.00107 -0.00345 0.00577 0.00232 2.00235 A10 2.12709 -0.00054 0.00194 -0.00305 -0.00111 2.12598 A11 2.15603 -0.00052 0.00152 -0.00271 -0.00120 2.15484 A12 1.92784 0.00010 -0.00062 0.00084 0.00021 1.92805 A13 2.14999 0.00018 -0.00117 0.00132 0.00016 2.15015 A14 2.20519 -0.00027 0.00186 -0.00216 -0.00030 2.20489 A15 1.98633 0.00035 -0.00173 0.00185 0.00012 1.98645 A16 1.89042 -0.00005 0.00265 -0.00073 0.00193 1.89235 A17 1.85556 -0.00015 0.00035 -0.00188 -0.00153 1.85404 A18 1.93249 -0.00028 -0.00285 0.00037 -0.00248 1.93001 A19 1.90742 -0.00011 0.00133 -0.00110 0.00023 1.90765 A20 1.88783 0.00024 0.00047 0.00142 0.00189 1.88972 A21 1.91105 0.00057 0.00304 -0.00060 0.00245 1.91350 A22 1.92706 0.00007 -0.00568 0.00423 -0.00145 1.92561 A23 1.86755 -0.00046 0.00208 -0.00316 -0.00107 1.86647 A24 1.90134 -0.00110 -0.00136 0.00001 -0.00135 1.89999 A25 1.92506 0.00018 -0.00024 -0.00018 -0.00042 1.92465 A26 1.93168 0.00078 0.00221 -0.00032 0.00188 1.93356 A27 1.96099 0.00077 -0.00155 0.00152 -0.00002 1.96098 A28 1.94130 -0.00102 -0.00734 0.00307 -0.00426 1.93704 A29 1.87725 -0.00003 0.00312 -0.00205 0.00105 1.87830 A30 1.91416 0.00014 0.00114 -0.00141 -0.00023 1.91393 A31 1.88767 0.00006 0.00339 -0.00003 0.00336 1.89103 A32 1.87952 0.00008 0.00167 -0.00131 0.00035 1.87988 A33 1.93920 -0.00036 -0.00198 -0.00030 -0.00228 1.93693 A34 1.91474 0.00032 0.00149 0.00083 0.00232 1.91706 A35 1.93305 0.00019 0.00019 -0.00002 0.00017 1.93322 A36 1.89190 0.00000 0.00057 -0.00016 0.00041 1.89232 A37 1.89836 -0.00004 -0.00074 -0.00050 -0.00124 1.89712 A38 1.88529 -0.00011 0.00051 0.00015 0.00067 1.88595 A39 1.97866 0.00035 0.00084 -0.00028 0.00058 1.97924 A40 2.13668 -0.00024 -0.00174 0.00034 -0.00136 2.13532 A41 2.16710 -0.00009 0.00128 -0.00012 0.00120 2.16830 A42 1.93057 0.00013 -0.00039 0.00073 0.00034 1.93091 A43 2.10021 0.00001 0.00135 -0.00041 0.00094 2.10115 A44 2.25219 -0.00014 -0.00097 -0.00028 -0.00125 2.25094 A45 1.98815 -0.00020 0.00137 -0.00147 -0.00010 1.98805 A46 2.09121 -0.00026 -0.00129 0.00059 -0.00071 2.09051 A47 2.20372 0.00046 -0.00008 0.00087 0.00079 2.20451 A48 2.11306 0.00047 0.00073 0.00052 0.00125 2.11431 A49 2.09815 -0.00009 -0.00074 0.00043 -0.00031 2.09784 A50 2.07197 -0.00039 0.00001 -0.00095 -0.00094 2.07103 A51 2.11020 0.00023 -0.00009 0.00055 0.00047 2.11067 A52 2.10068 -0.00029 -0.00046 -0.00070 -0.00116 2.09952 A53 2.07223 0.00007 0.00053 0.00014 0.00067 2.07290 A54 2.08984 0.00049 0.00068 0.00075 0.00143 2.09127 A55 2.09510 0.00021 0.00085 0.00062 0.00146 2.09656 A56 2.09822 -0.00070 -0.00153 -0.00137 -0.00290 2.09532 A57 2.09459 0.00039 0.00026 0.00065 0.00091 2.09550 A58 2.09411 0.00063 0.00100 0.00094 0.00194 2.09605 A59 2.09448 -0.00102 -0.00126 -0.00159 -0.00285 2.09163 A60 2.08901 0.00071 0.00104 0.00112 0.00216 2.09117 A61 2.09762 -0.00072 -0.00142 -0.00134 -0.00277 2.09485 A62 2.09655 0.00001 0.00038 0.00023 0.00061 2.09716 A63 2.11084 -0.00002 -0.00041 0.00013 -0.00028 2.11056 A64 2.08758 -0.00038 -0.00112 -0.00060 -0.00172 2.08586 A65 2.08473 0.00040 0.00153 0.00047 0.00201 2.08674 A66 2.10089 0.00013 0.00102 -0.00152 -0.00050 2.10039 A67 2.15053 -0.00055 -0.00120 0.00062 -0.00058 2.14995 A68 2.03175 0.00043 0.00017 0.00088 0.00105 2.03280 A69 2.09289 -0.00012 0.00077 -0.00052 0.00024 2.09313 A70 2.09245 -0.00011 -0.00123 0.00000 -0.00123 2.09123 A71 2.09783 0.00024 0.00047 0.00052 0.00099 2.09882 A72 2.06205 0.00032 0.00187 -0.00011 0.00175 2.06381 A73 2.07184 -0.00016 0.00015 -0.00029 -0.00014 2.07170 A74 2.14929 -0.00016 -0.00202 0.00040 -0.00161 2.14768 A75 2.05345 0.00010 0.00147 -0.00019 0.00128 2.05473 A76 2.11147 -0.00032 -0.00253 -0.00003 -0.00256 2.10891 A77 2.11826 0.00022 0.00106 0.00022 0.00129 2.11954 A78 2.08109 -0.00004 -0.00036 0.00014 -0.00022 2.08088 A79 2.11456 0.00028 0.00130 0.00027 0.00157 2.11613 A80 2.08753 -0.00024 -0.00094 -0.00041 -0.00135 2.08618 A81 2.08196 -0.00011 0.00014 0.00036 0.00050 2.08246 A82 2.04335 0.00032 -0.00011 0.00034 0.00024 2.04359 A83 2.15788 -0.00020 -0.00004 -0.00070 -0.00074 2.15714 A84 3.14296 -0.00010 -0.00176 0.00234 0.00058 3.14354 A85 3.14577 -0.00024 -0.00303 -0.00186 -0.00489 3.14088 D1 0.00648 -0.00032 -0.00446 -0.00319 -0.00765 -0.00117 D2 3.10791 0.00011 0.01090 -0.00477 0.00614 3.11405 D3 0.00282 0.00024 0.00242 0.00295 0.00537 0.00819 D4 -3.11851 0.00011 0.00294 0.00119 0.00413 -3.11438 D5 1.34323 -0.00023 -0.02606 0.00404 -0.02201 1.32121 D6 -0.75015 0.00072 -0.02276 0.00178 -0.02099 -0.77114 D7 -2.85354 0.00003 -0.02344 0.00166 -0.02179 -2.87532 D8 -0.00451 0.00006 0.00099 0.00042 0.00142 -0.00310 D9 3.14042 0.00008 -0.00298 0.00270 -0.00030 3.14012 D10 0.00330 0.00001 0.00000 -0.00053 -0.00053 0.00277 D11 -3.11993 -0.00016 -0.00431 -0.00043 -0.00474 -3.12467 D12 3.14120 -0.00000 0.00441 -0.00305 0.00136 -3.14062 D13 0.01797 -0.00017 0.00009 -0.00294 -0.00285 0.01512 D14 -1.62317 -0.00002 -0.01277 0.00664 -0.00613 -1.62930 D15 2.50273 0.00013 -0.00988 0.00543 -0.00446 2.49827 D16 0.47739 -0.00005 -0.01190 0.00509 -0.00681 0.47058 D17 1.52251 -0.00000 -0.01764 0.00941 -0.00822 1.51428 D18 -0.63478 0.00015 -0.01475 0.00820 -0.00655 -0.64133 D19 -2.66011 -0.00003 -0.01677 0.00787 -0.00890 -2.66902 D20 0.00440 -0.00012 -0.00171 -0.00016 -0.00188 0.00252 D21 3.13656 0.00003 -0.00034 0.00072 0.00037 3.13694 D22 -0.00252 0.00012 0.00172 -0.00015 0.00158 -0.00094 D23 -3.13450 -0.00003 0.00033 -0.00105 -0.00071 -3.13522 D24 -0.00057 -0.00008 -0.00098 0.00041 -0.00057 -0.00114 D25 3.12194 0.00011 0.00348 0.00034 0.00381 3.12576 D26 -0.01395 0.00032 0.00522 0.00250 0.00773 -0.00623 D27 -3.11457 -0.00012 -0.01041 0.00410 -0.00629 -3.12086 D28 0.01640 -0.00014 -0.00333 -0.00017 -0.00350 0.01290 D29 -3.14017 -0.00015 -0.00278 -0.00134 -0.00412 3.13889 D30 0.96176 -0.00003 0.00564 -0.01545 -0.00982 0.95195 D31 3.07082 -0.00027 -0.00030 -0.01063 -0.01093 3.05989 D32 -1.08893 0.00009 0.00140 -0.01113 -0.00973 -1.09865 D33 3.09603 -0.00005 0.00571 -0.01478 -0.00908 3.08696 D34 -1.07810 -0.00029 -0.00023 -0.00996 -0.01019 -1.08829 D35 1.04535 0.00007 0.00147 -0.01046 -0.00899 1.03635 D36 -1.10938 0.00002 0.00538 -0.01350 -0.00812 -1.11750 D37 0.99968 -0.00023 -0.00056 -0.00868 -0.00923 0.99044 D38 3.12312 0.00013 0.00114 -0.00918 -0.00803 3.11508 D39 -1.13801 0.00068 0.03746 0.00812 0.04558 -1.09243 D40 1.01549 0.00066 0.03242 0.00969 0.04209 1.05758 D41 3.06970 0.00017 0.03218 0.00859 0.04077 3.11047 D42 3.04596 0.00063 0.03804 0.00626 0.04431 3.09027 D43 -1.08372 0.00061 0.03300 0.00783 0.04082 -1.04290 D44 0.97049 0.00012 0.03276 0.00673 0.03950 1.00998 D45 0.92654 0.00064 0.03783 0.00667 0.04452 0.97106 D46 3.08004 0.00062 0.03279 0.00825 0.04103 3.12107 D47 -1.14893 0.00012 0.03255 0.00715 0.03971 -1.10923 D48 -0.01126 -0.00014 -0.00798 0.01373 0.00575 -0.00551 D49 3.13531 -0.00003 -0.00762 0.01861 0.01099 -3.13689 D50 2.06612 0.00036 -0.00322 0.01104 0.00782 2.07394 D51 -1.07050 0.00048 -0.00285 0.01591 0.01306 -1.05744 D52 -2.11171 -0.00039 -0.00364 0.01072 0.00709 -2.10462 D53 1.03487 -0.00028 -0.00327 0.01560 0.01232 1.04719 D54 1.04966 -0.00048 -0.01016 -0.00092 -0.01108 1.03858 D55 3.14132 -0.00050 -0.00973 -0.00077 -0.01050 3.13082 D56 -1.06227 -0.00032 -0.00803 -0.00007 -0.00810 -1.07037 D57 -1.11895 0.00019 -0.00044 -0.00494 -0.00539 -1.12434 D58 0.97271 0.00017 -0.00001 -0.00479 -0.00481 0.96791 D59 3.05231 0.00035 0.00169 -0.00409 -0.00240 3.04990 D60 3.11901 -0.00002 -0.00503 -0.00257 -0.00760 3.11140 D61 -1.07251 -0.00004 -0.00460 -0.00242 -0.00703 -1.07954 D62 1.00708 0.00015 -0.00290 -0.00173 -0.00462 1.00246 D63 2.35555 -0.00047 0.00121 -0.00952 -0.00831 2.34724 D64 -0.83060 0.00002 0.01824 -0.01128 0.00697 -0.82364 D65 -1.74761 -0.00010 -0.00507 -0.00642 -0.01150 -1.75910 D66 1.34943 0.00039 0.01196 -0.00818 0.00378 1.35321 D67 0.30272 0.00009 0.00057 -0.00798 -0.00741 0.29531 D68 -2.88343 0.00058 0.01760 -0.00973 0.00787 -2.87556 D69 -0.01114 -0.00011 -0.00011 -0.00223 -0.00234 -0.01349 D70 -3.13662 -0.00009 -0.00070 -0.00097 -0.00166 -3.13828 D71 3.10793 0.00003 -0.00066 -0.00027 -0.00093 3.10700 D72 -0.01754 0.00004 -0.00124 0.00099 -0.00025 -0.01779 D73 2.86555 0.00008 -0.00687 0.00476 -0.00210 2.86345 D74 -0.27848 0.00008 -0.00702 0.00455 -0.00247 -0.28096 D75 -0.29302 0.00007 -0.00623 0.00342 -0.00281 -0.29584 D76 2.84612 0.00006 -0.00638 0.00320 -0.00318 2.84294 D77 3.13007 -0.00001 -0.00144 0.00029 -0.00115 3.12892 D78 -0.02449 -0.00006 -0.00274 -0.00058 -0.00331 -0.02780 D79 -0.00911 -0.00000 -0.00128 0.00050 -0.00078 -0.00990 D80 3.11952 -0.00006 -0.00258 -0.00037 -0.00295 3.11657 D81 -3.13250 0.00002 0.00136 0.00006 0.00142 -3.13108 D82 -0.00063 0.00006 0.00218 0.00022 0.00241 0.00178 D83 0.00670 0.00002 0.00121 -0.00015 0.00106 0.00776 D84 3.13857 0.00005 0.00203 0.00001 0.00205 3.14062 D85 0.00614 -0.00002 0.00025 -0.00058 -0.00033 0.00581 D86 3.13967 -0.00003 -0.00019 -0.00068 -0.00087 3.13880 D87 -3.12270 0.00004 0.00154 0.00028 0.00182 -3.12088 D88 0.01083 0.00002 0.00110 0.00018 0.00127 0.01210 D89 3.13838 0.00003 0.00111 -0.00002 0.00108 3.13946 D90 -0.00063 0.00003 0.00088 0.00032 0.00120 0.00057 D91 0.00486 0.00003 0.00154 0.00007 0.00160 0.00647 D92 -3.13415 0.00004 0.00131 0.00041 0.00172 -3.13243 D93 -3.14075 -0.00001 -0.00118 0.00037 -0.00081 -3.14156 D94 0.00521 -0.00005 -0.00158 -0.00021 -0.00178 0.00343 D95 -0.00174 -0.00002 -0.00095 0.00002 -0.00093 -0.00267 D96 -3.13897 -0.00005 -0.00135 -0.00055 -0.00190 -3.14087 D97 -0.00137 -0.00000 -0.00010 -0.00011 -0.00021 -0.00158 D98 -3.13326 -0.00003 -0.00092 -0.00027 -0.00118 -3.13444 D99 3.13586 0.00003 0.00029 0.00046 0.00075 3.13662 D100 0.00398 -0.00000 -0.00052 0.00031 -0.00022 0.00376 D101 -3.13424 0.00003 0.00003 0.00170 0.00174 -3.13250 D102 0.01305 -0.00003 -0.00234 0.00200 -0.00034 0.01271 D103 0.00270 -0.00008 -0.00031 -0.00285 -0.00316 -0.00046 D104 -3.13320 -0.00014 -0.00268 -0.00255 -0.00524 -3.13843 D105 -0.00352 -0.00011 -0.00271 0.00035 -0.00236 -0.00589 D106 3.13605 -0.00003 -0.00065 -0.00177 -0.00242 3.13363 D107 -3.14032 -0.00000 -0.00236 0.00505 0.00269 -3.13763 D108 -0.00074 0.00009 -0.00030 0.00293 0.00263 0.00189 D109 3.13862 0.00005 0.00058 0.00125 0.00183 3.14045 D110 -0.00316 0.00004 0.00100 0.00090 0.00190 -0.00126 D111 -0.00868 0.00010 0.00295 0.00095 0.00390 -0.00478 D112 3.13272 0.00009 0.00337 0.00060 0.00397 3.13670 D113 -3.14038 0.00000 -0.00059 0.00083 0.00025 -3.14013 D114 0.00199 -0.00002 -0.00042 -0.00052 -0.00094 0.00105 D115 0.00140 0.00001 -0.00101 0.00118 0.00017 0.00157 D116 -3.13941 -0.00001 -0.00084 -0.00018 -0.00102 -3.14043 D117 0.00063 -0.00002 0.00036 -0.00116 -0.00080 -0.00017 D118 -3.14095 0.00000 0.00098 -0.00172 -0.00074 3.14149 D119 3.14144 0.00001 0.00019 0.00020 0.00040 -3.14135 D120 -0.00014 0.00003 0.00081 -0.00035 0.00045 0.00032 D121 3.13868 0.00005 0.00229 -0.00300 -0.00071 3.13797 D122 -0.00094 -0.00004 0.00028 -0.00093 -0.00065 -0.00159 D123 -0.00292 0.00003 0.00169 -0.00246 -0.00077 -0.00369 D124 3.14064 -0.00005 -0.00032 -0.00039 -0.00071 3.13993 Item Value Threshold Converged? Maximum Force 0.002347 0.000450 NO RMS Force 0.000478 0.000300 NO Maximum Displacement 0.214874 0.001800 NO RMS Displacement 0.056951 0.001200 NO Predicted change in Energy=-1.659004D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.950155 8.015088 6.737266 2 9 0 -1.984785 10.827827 2.742797 3 9 0 2.413660 9.288857 -0.066106 4 8 0 1.114169 8.446663 4.480698 5 7 0 1.109986 11.285219 5.066989 6 7 0 2.116721 11.098692 5.963243 7 7 0 2.636753 12.770997 4.534602 8 7 0 -0.479011 7.371094 6.515319 9 7 0 3.736902 4.087235 11.978808 10 6 0 3.004556 12.008390 5.601703 11 6 0 1.441892 12.287177 4.228438 12 6 0 -0.096494 10.468129 5.105880 13 6 0 -0.039273 9.213828 4.175865 14 6 0 -1.342424 8.355153 4.397615 15 6 0 -1.403755 7.129812 3.462747 16 6 0 -1.454985 7.903778 5.835558 17 6 0 -2.165293 7.291577 8.091530 18 6 0 -0.852671 7.022679 7.802184 19 6 0 2.962093 4.584508 11.277892 20 6 0 0.130937 6.403469 8.707285 21 6 0 -0.095440 6.340057 10.092664 22 6 0 0.826046 5.743202 10.938514 23 6 0 2.007893 5.198354 10.410798 24 6 0 2.250176 5.261536 9.030277 25 6 0 1.319294 5.859210 8.193287 26 6 0 0.085386 9.644646 2.710119 27 6 0 1.202175 9.269593 1.955837 28 6 0 1.311088 9.672413 0.636232 29 6 0 0.353686 10.444186 0.001059 30 6 0 -0.763762 10.826172 0.738164 31 6 0 -0.872076 10.424589 2.058834 32 1 0 3.940554 12.129805 6.125733 33 1 0 0.796156 12.633072 3.436996 34 1 0 0.931913 7.970266 5.313913 35 1 0 -2.199353 8.994231 4.182533 36 1 0 -2.713753 7.094732 8.998643 37 1 0 -0.991604 6.771827 10.519905 38 1 0 0.639561 5.703906 12.004193 39 1 0 3.160092 4.841811 8.620118 40 1 0 1.507165 5.899731 7.128867 41 1 0 1.975065 8.663329 2.405403 42 1 0 0.475032 10.738067 -1.033367 43 1 0 -1.547105 11.429781 0.298153 44 1 0 -0.946758 11.097432 4.847913 45 1 0 -0.211898 10.145236 6.138445 46 1 0 -0.546225 6.474247 3.621313 47 1 0 -2.314201 6.560143 3.657906 48 1 0 -1.417287 7.441262 2.417199 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.979882 0.000000 3 F 8.756647 5.441019 0.000000 4 O 4.668735 4.277121 4.803270 0.000000 5 N 5.474333 3.897266 5.659832 2.898475 0.000000 6 N 5.981719 5.221781 6.302121 3.199423 1.360728 7 N 7.660544 5.324011 5.774218 4.584870 2.195903 8 N 2.563307 5.333693 7.440465 2.799063 4.465753 9 N 9.360477 12.785819 13.186652 9.061180 10.319152 10 C 7.259101 5.870315 6.314197 4.185226 2.097210 11 C 6.620804 4.009856 5.327041 3.862718 1.348054 12 C 4.101489 3.046175 5.868645 2.437803 1.457650 13 C 4.058446 2.905804 4.900697 1.418413 2.530921 14 C 2.859092 3.043874 5.908027 2.459701 3.879132 15 C 3.727941 3.811986 5.629115 3.018322 5.114675 16 C 1.749572 4.289046 7.191279 2.954814 4.313226 17 C 1.724387 6.414561 9.565718 5.012704 5.985355 18 C 2.553109 6.431037 8.815582 4.114421 5.431627 19 C 8.206147 11.674694 12.293005 8.033238 9.322293 20 C 3.996426 7.721809 9.513605 4.796396 6.167801 21 C 4.713154 8.816476 10.871596 6.115153 7.152977 22 C 6.088649 10.046092 11.670212 7.006789 8.078947 23 C 6.783146 10.316525 11.254438 6.820288 8.149384 24 C 6.315330 9.404834 9.949383 5.668704 7.300167 25 C 4.999600 8.081580 9.009866 4.529934 6.265710 26 C 5.299800 2.384658 3.640724 2.372448 3.048955 27 C 6.455826 3.633746 2.357185 2.657044 3.708169 28 C 7.624142 4.078648 1.362373 4.039946 4.719449 29 C 7.886214 3.623914 2.362793 4.963427 5.190663 30 C 6.976513 2.347222 3.620249 4.816146 4.739239 31 C 5.657900 1.366941 4.074472 3.704429 3.703816 32 H 8.049021 6.946153 6.981494 4.925456 3.137894 33 H 6.800911 3.387396 5.106057 4.326253 2.138241 34 H 4.135020 4.825289 5.734009 0.976943 3.328903 35 H 2.837091 2.341144 6.278346 3.371671 4.120997 36 H 2.452910 7.321407 10.643037 6.073923 6.902106 37 H 4.437339 8.827285 11.401530 6.611458 7.383880 38 H 6.779981 10.904825 12.715794 8.021904 8.916117 39 H 7.137923 9.840988 9.786923 5.857947 7.638401 40 H 4.949323 7.464412 8.004720 3.695146 5.780361 41 H 6.591134 4.525406 2.586891 2.257197 3.834934 42 H 8.917918 4.507568 2.606546 6.005327 6.157670 43 H 7.422321 2.555425 4.517068 5.785764 5.461028 44 H 4.133292 2.362562 6.221811 3.377699 2.076886 45 H 3.520535 3.890949 6.791421 2.718774 2.048159 46 H 4.226374 4.668502 5.502728 2.717697 5.289468 47 H 3.464645 4.377107 6.608087 3.998708 6.003076 48 H 4.619734 3.449187 4.925096 3.417182 5.308908 6 7 8 9 10 6 N 0.000000 7 N 2.260100 0.000000 8 N 4.575762 6.541420 0.000000 9 N 9.379367 11.490615 7.642471 0.000000 10 C 1.321557 1.362187 5.871495 10.195513 0.000000 11 C 2.208493 1.324957 5.752180 11.514094 2.098928 12 C 2.455810 3.619420 3.424101 10.131529 3.497822 13 C 3.375758 4.465788 3.010329 10.071115 4.371211 14 C 4.684430 5.945780 2.489683 10.074182 5.804499 15 C 5.865002 7.021221 3.198682 10.402256 6.914395 16 C 4.793836 6.490349 1.303209 8.902877 6.065479 17 C 6.112232 8.107739 2.309613 7.759809 7.427981 18 C 5.367763 7.476385 1.384572 6.864779 6.676649 19 C 8.449541 10.611145 6.502950 1.157105 9.345317 20 C 5.789492 8.014724 2.472458 5.391733 7.022639 21 C 6.677603 8.928265 3.742668 4.829036 7.868208 22 C 7.422967 9.678773 4.890589 3.506782 8.513521 23 C 7.389626 9.605731 5.106883 2.585094 8.396268 24 C 6.595217 8.760852 4.268924 3.504735 7.605540 25 C 5.749883 7.930603 2.887087 4.828550 6.882501 26 C 4.101633 4.428576 4.468460 11.407321 4.740264 27 C 4.499033 4.579069 5.217237 11.564671 4.903256 28 C 5.573183 5.153242 6.562331 12.873726 5.742868 29 C 6.251745 5.583857 7.250715 13.975816 6.390701 30 C 5.972680 5.455163 6.737520 13.857176 6.265132 31 C 4.963037 4.893561 5.416511 12.641622 5.485310 32 H 2.101419 2.154697 6.506125 9.949014 1.079556 33 H 3.237305 2.147455 6.228204 12.435508 3.154872 34 H 3.407704 5.153719 1.947586 8.207723 4.548089 35 H 5.121346 6.146205 3.322054 10.958998 6.178986 36 H 6.969852 8.987523 3.352216 7.716046 8.269359 37 H 7.010465 9.218398 4.081493 5.629760 8.220681 38 H 8.232787 10.475081 5.844524 3.493965 9.291479 39 H 6.877221 8.935173 4.906172 3.490400 7.777845 40 H 5.362782 7.431048 2.546811 5.637268 6.472258 41 H 4.313849 4.673785 4.958202 10.756151 4.739792 42 H 7.195676 6.309369 8.320419 14.972977 7.213624 43 H 6.754738 6.103363 7.501128 14.774011 7.012849 44 H 3.260195 3.967435 4.109091 11.042156 4.124431 45 H 2.522348 4.193059 2.812339 9.295280 3.755664 46 H 5.827642 7.114387 3.030531 9.689722 6.867076 47 H 6.748784 7.990948 3.491471 10.581518 7.858175 48 H 6.200036 7.023156 4.204744 11.368356 7.110023 11 12 13 14 15 11 C 0.000000 12 C 2.538793 0.000000 13 C 3.412051 1.562521 0.000000 14 C 4.820981 2.553165 1.576293 0.000000 15 C 5.939899 3.943752 2.591037 1.542466 0.000000 16 C 5.494444 2.992294 2.544612 1.511320 2.496373 17 C 7.272639 4.825404 4.852570 3.931070 4.693798 18 C 6.763995 4.439932 4.314272 3.688690 4.375602 19 C 10.551632 9.059012 8.993197 8.949013 9.306756 20 C 7.509773 5.435375 5.334871 4.955109 5.512534 21 C 8.492395 6.473716 6.578010 6.168400 6.803764 22 C 9.392976 7.562780 7.650323 7.369389 7.923496 23 C 9.423022 7.767956 7.693458 7.572870 7.977800 24 C 8.548135 6.929384 6.665396 6.628634 6.916579 25 C 7.553398 5.725266 5.407295 5.265130 5.604234 26 C 3.335922 2.539857 1.532827 2.559117 3.018009 27 C 3.785234 3.611897 2.544176 3.643277 3.693279 28 C 4.445003 4.753126 3.816121 4.787934 4.671657 29 C 4.738306 5.124688 4.370035 5.154664 5.104602 30 C 4.379665 4.432875 3.865531 4.453356 4.636380 31 C 3.678432 3.144505 2.577077 3.158116 3.620664 32 H 3.141306 4.483193 5.305085 6.718946 7.788007 33 H 1.078424 2.875582 3.596539 4.878207 5.926730 34 H 4.480408 2.709284 1.945456 2.482004 3.096534 35 H 4.909610 2.728912 2.171224 1.090417 2.151076 36 H 8.184481 5.777842 5.907842 4.963735 5.688891 37 H 8.713412 6.616309 6.864193 6.333437 7.078242 38 H 10.219861 8.415838 8.605991 8.295625 8.897452 39 H 8.813203 7.389904 7.007271 7.102517 7.256867 40 H 7.015427 5.247329 4.700524 4.648547 4.840144 41 H 4.091456 3.852433 2.737726 3.881960 3.858247 42 H 5.569664 6.171698 5.451965 6.202983 6.063364 43 H 5.011624 5.113050 4.713880 5.128433 5.340874 44 H 2.739506 1.088815 2.196166 2.807030 4.227238 45 H 3.312259 1.088012 2.179229 2.740981 4.203887 46 H 6.173441 4.284541 2.840745 2.185037 1.090994 47 H 6.872603 4.720933 3.533500 2.171078 1.091569 48 H 5.910871 4.258571 2.851986 2.182396 1.091033 16 17 18 19 20 16 C 0.000000 17 C 2.443100 0.000000 18 C 2.237574 1.370767 0.000000 19 C 7.755459 6.615981 5.707683 0.000000 20 C 3.607339 2.537825 1.473130 4.234630 0.000000 21 C 4.734611 3.032197 2.507123 3.719573 1.405184 22 C 5.992608 4.410316 3.780438 2.453660 2.428480 23 C 6.343790 5.213067 4.279702 1.427990 2.806640 24 C 5.560206 4.949614 3.773261 2.452951 2.428891 25 C 4.175616 3.768869 2.494805 3.720006 1.404495 26 C 3.895091 6.289839 5.803774 10.357953 6.817133 27 C 4.896752 7.273178 6.591722 10.580550 7.412440 28 C 6.149164 8.563590 7.940644 11.910396 8.787528 29 C 6.615613 9.041013 8.603463 12.973303 9.600801 30 C 5.916215 8.278264 8.023394 12.803369 9.157930 31 C 4.577982 6.919653 6.675286 11.567127 7.834369 32 H 6.859690 8.034561 7.201960 9.188778 7.346326 33 H 5.760812 7.678960 7.297260 11.443353 8.186966 34 H 2.444139 4.215265 3.205333 7.152205 3.822485 35 H 2.115576 4.263854 4.336179 9.819894 5.711014 36 H 3.499166 1.078152 2.213669 6.611462 2.941937 37 H 4.841399 2.746760 2.732807 4.581553 2.163649 38 H 6.875945 5.069205 4.650032 2.678566 3.408473 39 H 6.199061 5.885616 4.639770 2.677532 3.409128 40 H 3.803050 4.043625 2.698740 4.589231 2.153871 41 H 4.910002 7.166332 6.309760 9.814891 6.944170 42 H 7.677258 10.105115 9.676460 13.986382 10.667120 43 H 6.565366 8.845542 8.730136 13.702018 9.939474 44 H 3.381296 5.146884 5.033904 9.951982 6.171667 45 H 2.580919 3.971607 3.595690 8.210349 4.551625 46 H 2.787881 4.824132 4.227809 8.631489 5.131341 47 H 2.699218 4.496020 4.418716 9.476634 5.612439 48 H 3.449713 5.725378 5.430660 10.288435 6.560426 21 22 23 24 25 21 C 0.000000 22 C 1.385942 0.000000 23 C 2.414271 1.404317 0.000000 24 C 2.791736 2.429304 1.403044 0.000000 25 C 2.416675 2.791599 2.414178 1.387195 0.000000 26 C 8.090425 9.136538 9.097583 7.990142 6.776222 27 C 8.744938 9.657401 9.418627 8.198203 7.109867 28 C 10.124575 11.036802 10.772413 9.528784 8.464612 29 C 10.903489 11.914290 11.773607 10.582217 9.437531 30 C 10.396084 11.507008 11.528845 10.431114 9.197211 31 C 9.045938 10.180753 10.264651 9.219902 7.954640 32 H 8.096108 8.582058 8.375080 7.646363 7.103952 33 H 9.202983 10.185479 10.265342 9.366883 8.293442 34 H 5.152620 6.050385 5.900803 4.783973 3.591297 35 H 6.811809 8.084894 8.420267 7.565180 6.188326 36 H 2.936321 4.256748 5.280566 5.291711 4.294250 37 H 1.082622 2.130060 3.388909 3.874159 3.403862 38 H 2.144495 1.082586 2.160283 3.410857 3.874166 39 H 3.874483 3.411047 2.158986 1.082750 2.146118 40 H 3.397988 3.873221 3.393189 2.138859 1.081632 41 H 8.293284 9.091830 8.723158 7.452304 6.464729 42 H 11.977333 12.976819 12.806522 11.593984 10.471254 43 H 11.133062 12.295784 12.398963 11.345333 10.078722 44 H 7.131955 8.300966 8.629877 7.859405 6.615549 45 H 5.488971 6.595142 6.903051 6.186682 4.993690 46 H 6.488420 7.480573 7.365360 6.208656 4.976080 47 H 6.810099 7.970934 8.132436 7.168144 5.853484 48 H 7.865920 8.973782 8.981098 7.869834 6.584448 26 27 28 29 30 26 C 0.000000 27 C 1.398865 0.000000 28 C 2.409175 1.384010 0.000000 29 C 2.837297 2.433261 1.384087 0.000000 30 C 2.450646 2.787576 2.376248 1.392095 0.000000 31 C 1.396143 2.376372 2.712152 2.395269 1.384619 32 H 5.718807 5.750440 6.564106 7.295105 7.270210 33 H 3.156617 3.697522 4.107911 4.097885 3.603044 34 H 3.209346 3.610812 4.992172 5.889061 5.654113 35 H 2.794830 4.074849 5.035810 5.109315 4.156995 36 H 7.340489 8.346594 9.631911 10.078916 9.271550 37 H 8.390814 9.186662 10.554752 11.222395 10.591133 38 H 10.110211 10.677083 12.059459 12.908416 12.455133 39 H 8.212742 8.237192 9.512937 10.656017 10.645864 40 H 5.964158 6.181361 7.511717 8.531602 8.382602 41 H 2.150982 1.080289 2.142215 3.403115 3.867655 42 H 3.919321 3.408885 2.149923 1.082187 2.163492 43 H 3.416038 3.869480 3.372225 2.161636 1.082395 44 H 2.783177 4.040175 4.986663 5.060620 4.122755 45 H 3.477412 4.501174 5.728647 6.170637 5.470948 46 H 3.358666 3.693870 4.752746 5.447614 5.224857 47 H 4.021253 4.754268 5.653270 5.964557 5.397014 48 H 2.683045 3.227574 3.948913 4.241655 3.834563 31 32 33 34 35 31 C 0.000000 32 H 6.527544 0.000000 33 H 3.091880 4.167712 0.000000 34 H 4.457983 5.197377 5.028220 0.000000 35 H 2.884040 7.162842 4.771798 3.483296 0.000000 36 H 7.914587 8.825269 8.597941 5.256870 5.202655 37 H 9.216653 8.505460 9.365782 5.677898 6.823491 38 H 11.112158 9.313700 11.019742 7.069774 8.947851 39 H 9.511900 7.742476 9.651771 5.067840 8.102987 40 H 7.200025 6.763244 7.711895 2.812844 5.656421 41 H 3.365763 5.451648 4.267654 3.166691 4.549006 42 H 3.387429 8.074620 4.866036 6.939555 6.115465 43 H 2.136837 8.035242 4.097696 6.578117 4.630955 44 H 2.870062 5.156010 2.717834 3.677734 2.536765 45 H 4.142113 4.602339 3.808323 2.592036 3.016684 46 H 4.260602 7.641245 6.306114 2.699603 3.065636 47 H 4.423879 8.731166 6.826682 3.907437 2.492631 48 H 3.053838 8.027585 5.735347 3.766900 2.477851 36 37 38 39 40 36 H 0.000000 37 H 2.320410 0.000000 38 H 4.713008 2.450360 0.000000 39 H 6.302459 4.956888 4.306768 0.000000 40 H 4.768674 4.301574 4.955794 2.464790 0.000000 41 H 8.241137 8.844436 10.133041 7.391276 5.492496 42 H 11.139276 12.302853 13.976688 11.626055 9.544467 43 H 9.790416 11.246748 13.213574 11.610950 9.304229 44 H 6.030957 7.133328 9.100488 8.380248 6.183898 45 H 4.872945 5.584355 7.406578 6.756873 4.686196 46 H 5.830854 6.919356 8.501305 6.433480 4.104803 47 H 5.382277 6.991502 8.894850 7.585782 5.204474 48 H 6.716868 8.141449 9.957885 8.135462 5.755741 41 42 43 44 45 41 H 0.000000 42 H 4.287164 0.000000 43 H 4.949691 2.518026 0.000000 44 H 4.519709 6.061360 4.601216 0.000000 45 H 4.573233 7.228984 6.127140 1.764135 0.000000 46 H 3.553508 6.394465 6.049998 4.799877 4.463619 47 H 4.938619 6.873348 5.965715 4.886002 4.840005 48 H 3.605779 5.133829 4.518351 4.415580 4.755220 46 47 48 46 H 0.000000 47 H 1.770440 0.000000 48 H 1.773065 1.766403 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): 0.2257752 0.0707048 0.0648199 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 3100.5136743946 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-74903.chk" B after Tr= -0.003255 0.002487 0.001351 Rot= 1.000000 0.000114 -0.000061 -0.000085 Ang= 0.02 deg. ExpMin= 3.60D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1331. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3609 1040. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2301. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2800 373. Error on total polarization charges = 0.02222 SCF Done: E(RB3LYP) = -1795.82698780 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 -0.000027471 0.000039898 -0.000139999 2 9 -0.000218245 -0.000151746 0.000117046 3 9 -0.000371424 0.000136147 0.000169042 4 8 -0.000753783 -0.000398887 0.000740759 5 7 -0.000396424 -0.000689915 0.000160850 6 7 -0.000033613 0.000059982 -0.000166625 7 7 -0.000313594 -0.000312853 0.000123960 8 7 0.000108249 -0.000041038 -0.000319253 9 7 -0.000417247 0.000196892 -0.000255515 10 6 0.000182343 0.000215266 -0.000108353 11 6 0.000221811 0.000404911 0.000169453 12 6 0.000404478 0.000082758 0.000047090 13 6 -0.000077864 0.000077723 0.000176740 14 6 0.000478176 0.000155987 0.000037035 15 6 0.000011009 0.000003347 0.000084072 16 6 -0.000011316 -0.000070078 0.000081727 17 6 -0.000037692 0.000130882 0.000114201 18 6 0.000170656 -0.000082949 -0.000215426 19 6 0.000667222 -0.000307334 0.000386478 20 6 0.000127381 -0.000038594 0.000004988 21 6 0.000137843 -0.000131607 -0.000244597 22 6 0.000068391 0.000015322 -0.000378095 23 6 -0.000070874 -0.000006549 0.000056284 24 6 -0.000345603 0.000121098 0.000226091 25 6 -0.000184207 0.000117864 0.000087678 26 6 0.000021546 -0.000121008 -0.000144775 27 6 0.000037984 -0.000147505 -0.000060142 28 6 0.000253442 -0.000078790 -0.000221996 29 6 0.000164276 -0.000037469 -0.000085218 30 6 -0.000031164 -0.000036095 0.000073212 31 6 0.000000303 0.000063058 -0.000057764 32 1 0.000028705 0.000003319 0.000012134 33 1 0.000075702 0.000045723 -0.000144946 34 1 0.000193785 0.000372157 -0.000329192 35 1 -0.000121711 0.000300101 -0.000198985 36 1 0.000009031 0.000033343 -0.000007729 37 1 -0.000046040 0.000058469 -0.000006959 38 1 0.000107678 -0.000051995 0.000037929 39 1 0.000037992 -0.000012389 0.000088211 40 1 -0.000059139 0.000054126 -0.000022816 41 1 -0.000018548 0.000093178 0.000048785 42 1 0.000048960 -0.000032857 0.000033592 43 1 -0.000063667 0.000008510 0.000041810 44 1 -0.000025425 0.000033566 -0.000180110 45 1 0.000020843 -0.000050996 0.000171928 46 1 0.000020579 0.000044132 -0.000009427 47 1 -0.000036871 -0.000084168 0.000010111 48 1 0.000063536 0.000017066 -0.000003283 ------------------------------------------------------------------- Cartesian Forces: Max 0.000753783 RMS 0.000201298 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000868327 RMS 0.000161203 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= -1.60D-04 DEPred=-1.66D-04 R= 9.66D-01 TightC=F SS= 1.41D+00 RLast= 1.44D-01 DXNew= 4.2426D-01 4.3287D-01 Trust test= 9.66D-01 RLast= 1.44D-01 DXMaxT set to 4.24D-01 ITU= 1 0 -1 1 0 Eigenvalues --- 0.00230 0.00246 0.00555 0.00652 0.00751 Eigenvalues --- 0.00968 0.01100 0.01213 0.01458 0.01571 Eigenvalues --- 0.01620 0.01673 0.01761 0.01828 0.01901 Eigenvalues --- 0.02013 0.02055 0.02071 0.02117 0.02123 Eigenvalues --- 0.02145 0.02157 0.02158 0.02160 0.02187 Eigenvalues --- 0.02192 0.02195 0.02199 0.02228 0.02236 Eigenvalues --- 0.02252 0.02268 0.02285 0.02321 0.02436 Eigenvalues --- 0.02476 0.02519 0.02683 0.03993 0.04379 Eigenvalues --- 0.04901 0.05329 0.05385 0.05428 0.05594 Eigenvalues --- 0.05931 0.06555 0.07413 0.09694 0.12802 Eigenvalues --- 0.15561 0.15764 0.15998 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16003 0.16170 0.16769 Eigenvalues --- 0.17494 0.18794 0.20613 0.21821 0.21981 Eigenvalues --- 0.22331 0.22716 0.22974 0.23472 0.23625 Eigenvalues --- 0.23754 0.24060 0.24483 0.24687 0.24974 Eigenvalues --- 0.24998 0.24999 0.25000 0.25000 0.25216 Eigenvalues --- 0.25491 0.26582 0.27257 0.28318 0.29034 Eigenvalues --- 0.29353 0.30782 0.32075 0.34416 0.34594 Eigenvalues --- 0.34670 0.34747 0.34818 0.34999 0.35181 Eigenvalues --- 0.35535 0.35584 0.35645 0.35672 0.35678 Eigenvalues --- 0.35724 0.35777 0.35977 0.36122 0.36228 Eigenvalues --- 0.36566 0.37218 0.40814 0.41448 0.42096 Eigenvalues --- 0.42174 0.42721 0.43275 0.44980 0.45170 Eigenvalues --- 0.46193 0.46370 0.46428 0.46740 0.46961 Eigenvalues --- 0.47845 0.47925 0.48204 0.48864 0.50102 Eigenvalues --- 0.50947 0.51475 0.53153 0.53799 0.58622 Eigenvalues --- 0.62064 0.64254 1.30209 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 1 RFO step: Lambda=-7.18278745D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.47465 0.35008 0.11081 -0.15182 0.21629 Iteration 1 RMS(Cart)= 0.02134665 RMS(Int)= 0.00008169 Iteration 2 RMS(Cart)= 0.00015433 RMS(Int)= 0.00000239 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000239 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30621 -0.00013 0.00027 -0.00093 -0.00066 3.30555 R2 3.25862 0.00011 0.00019 0.00034 0.00052 3.25914 R3 2.58314 0.00019 0.00013 0.00025 0.00037 2.58352 R4 2.57451 -0.00043 -0.00062 -0.00009 -0.00072 2.57380 R5 2.68041 -0.00035 -0.00051 -0.00008 -0.00059 2.67982 R6 1.84615 -0.00050 -0.00004 -0.00060 -0.00064 1.84551 R7 2.57140 0.00000 -0.00019 -0.00026 -0.00045 2.57096 R8 2.54745 0.00027 0.00044 0.00030 0.00075 2.54820 R9 2.75456 -0.00035 -0.00012 -0.00115 -0.00127 2.75329 R10 2.49738 0.00009 -0.00005 0.00019 0.00013 2.49751 R11 2.57416 -0.00022 0.00001 -0.00044 -0.00043 2.57373 R12 2.50381 -0.00027 -0.00046 -0.00053 -0.00100 2.50281 R13 2.46271 -0.00019 -0.00001 -0.00020 -0.00022 2.46249 R14 2.61646 -0.00021 0.00010 -0.00063 -0.00052 2.61594 R15 2.18661 -0.00052 -0.00003 -0.00042 -0.00045 2.18616 R16 2.04006 0.00003 -0.00008 0.00001 -0.00006 2.04000 R17 2.03793 0.00008 -0.00007 0.00033 0.00026 2.03819 R18 2.95274 -0.00012 0.00050 -0.00143 -0.00093 2.95180 R19 2.05756 0.00008 -0.00001 0.00056 0.00056 2.05812 R20 2.05604 0.00018 -0.00020 0.00092 0.00071 2.05676 R21 2.97876 -0.00087 0.00114 -0.00378 -0.00263 2.97613 R22 2.89662 -0.00002 -0.00037 0.00002 -0.00035 2.89627 R23 2.91484 -0.00003 -0.00008 0.00020 0.00012 2.91496 R24 2.85598 -0.00050 0.00070 -0.00222 -0.00152 2.85446 R25 2.06059 0.00031 0.00005 0.00075 0.00080 2.06139 R26 2.06168 -0.00001 -0.00007 0.00005 -0.00002 2.06166 R27 2.06277 0.00008 0.00001 0.00032 0.00033 2.06309 R28 2.06175 0.00001 0.00008 -0.00021 -0.00012 2.06163 R29 2.59037 0.00020 -0.00017 0.00056 0.00039 2.59077 R30 2.03741 -0.00002 -0.00002 -0.00009 -0.00010 2.03731 R31 2.78381 -0.00001 0.00009 -0.00006 0.00003 2.78385 R32 2.69851 0.00029 0.00003 0.00089 0.00092 2.69943 R33 2.65541 -0.00024 -0.00003 -0.00068 -0.00071 2.65471 R34 2.65411 -0.00034 0.00003 -0.00104 -0.00101 2.65310 R35 2.61905 0.00005 -0.00001 0.00025 0.00024 2.61929 R36 2.04586 0.00006 0.00003 0.00015 0.00018 2.04604 R37 2.65377 -0.00026 -0.00000 -0.00082 -0.00082 2.65296 R38 2.04579 0.00002 0.00001 0.00002 0.00003 2.04582 R39 2.65137 -0.00022 -0.00003 -0.00058 -0.00061 2.65075 R40 2.62142 0.00010 -0.00003 0.00041 0.00038 2.62180 R41 2.04610 0.00000 0.00001 -0.00006 -0.00005 2.04605 R42 2.04399 0.00001 -0.00001 0.00008 0.00007 2.04406 R43 2.64347 0.00000 -0.00009 0.00000 -0.00009 2.64339 R44 2.63833 -0.00003 -0.00005 -0.00001 -0.00006 2.63827 R45 2.61540 0.00004 0.00007 -0.00008 -0.00001 2.61539 R46 2.04145 -0.00004 0.00006 -0.00011 -0.00005 2.04140 R47 2.61554 -0.00007 0.00016 -0.00039 -0.00022 2.61532 R48 2.63068 0.00017 -0.00005 0.00057 0.00052 2.63119 R49 2.04504 -0.00004 0.00002 -0.00015 -0.00013 2.04491 R50 2.61655 -0.00006 0.00002 -0.00014 -0.00012 2.61643 R51 2.04543 0.00003 0.00000 0.00010 0.00010 2.04553 A1 1.55990 -0.00021 0.00027 -0.00108 -0.00081 1.55909 A2 1.87060 0.00006 -0.00063 0.00318 0.00255 1.87315 A3 1.90651 -0.00020 0.00007 0.00031 0.00037 1.90688 A4 2.11525 0.00008 -0.00086 0.00066 -0.00020 2.11505 A5 2.26142 0.00012 0.00079 -0.00097 -0.00018 2.26124 A6 1.79516 0.00012 -0.00046 -0.00079 -0.00125 1.79392 A7 1.79270 0.00020 -0.00042 -0.00034 -0.00076 1.79194 A8 1.96660 -0.00011 0.00055 -0.00077 -0.00021 1.96638 A9 2.00235 -0.00013 0.00063 0.00079 0.00141 2.00376 A10 2.12598 0.00007 -0.00031 -0.00043 -0.00075 2.12523 A11 2.15484 0.00006 -0.00032 -0.00034 -0.00066 2.15418 A12 1.92805 0.00000 0.00018 0.00003 0.00022 1.92827 A13 2.15015 0.00012 0.00001 0.00091 0.00092 2.15107 A14 2.20489 -0.00012 -0.00021 -0.00091 -0.00111 2.20378 A15 1.98645 0.00015 0.00031 0.00050 0.00081 1.98726 A16 1.89235 -0.00001 0.00089 -0.00119 -0.00030 1.89205 A17 1.85404 -0.00009 -0.00109 0.00035 -0.00074 1.85329 A18 1.93001 -0.00009 0.00022 -0.00069 -0.00047 1.92954 A19 1.90765 -0.00005 -0.00041 -0.00003 -0.00044 1.90721 A20 1.88972 0.00008 0.00002 0.00116 0.00118 1.89091 A21 1.91350 -0.00024 0.00014 -0.00093 -0.00080 1.91270 A22 1.92561 -0.00011 0.00180 -0.00284 -0.00103 1.92458 A23 1.86647 0.00032 -0.00115 0.00264 0.00149 1.86796 A24 1.89999 0.00018 0.00120 -0.00202 -0.00082 1.89917 A25 1.92465 0.00024 0.00007 0.00156 0.00163 1.92628 A26 1.93356 -0.00040 -0.00209 0.00164 -0.00045 1.93312 A27 1.96098 0.00021 -0.00058 0.00102 0.00044 1.96141 A28 1.93704 -0.00043 0.00310 -0.00678 -0.00368 1.93336 A29 1.87830 -0.00002 -0.00104 0.00117 0.00013 1.87843 A30 1.91393 -0.00001 0.00024 -0.00166 -0.00143 1.91250 A31 1.89103 -0.00005 -0.00114 0.00314 0.00200 1.89304 A32 1.87988 0.00030 -0.00072 0.00355 0.00284 1.88272 A33 1.93693 -0.00006 -0.00009 -0.00061 -0.00069 1.93623 A34 1.91706 0.00009 0.00021 0.00070 0.00091 1.91797 A35 1.93322 -0.00003 -0.00027 0.00029 0.00002 1.93324 A36 1.89232 -0.00001 0.00015 -0.00022 -0.00007 1.89225 A37 1.89712 -0.00000 -0.00005 -0.00052 -0.00057 1.89655 A38 1.88595 0.00001 0.00005 0.00035 0.00041 1.88636 A39 1.97924 0.00032 -0.00060 0.00158 0.00098 1.98022 A40 2.13532 0.00045 -0.00073 0.00217 0.00144 2.13676 A41 2.16830 -0.00077 0.00116 -0.00346 -0.00230 2.16600 A42 1.93091 0.00003 -0.00008 0.00056 0.00048 1.93139 A43 2.10115 -0.00002 0.00024 -0.00052 -0.00029 2.10086 A44 2.25094 -0.00001 -0.00020 0.00001 -0.00019 2.25076 A45 1.98805 -0.00002 -0.00016 -0.00028 -0.00044 1.98761 A46 2.09051 -0.00004 0.00021 -0.00031 -0.00010 2.09040 A47 2.20451 0.00006 -0.00006 0.00061 0.00055 2.20506 A48 2.11431 0.00008 -0.00006 0.00061 0.00055 2.11486 A49 2.09784 0.00004 0.00008 0.00009 0.00017 2.09801 A50 2.07103 -0.00012 -0.00002 -0.00070 -0.00072 2.07031 A51 2.11067 0.00007 -0.00001 0.00040 0.00040 2.11106 A52 2.09952 -0.00007 -0.00006 -0.00050 -0.00056 2.09896 A53 2.07290 0.00000 0.00006 0.00009 0.00015 2.07305 A54 2.09127 0.00014 0.00003 0.00072 0.00076 2.09203 A55 2.09656 0.00005 0.00007 0.00056 0.00063 2.09719 A56 2.09532 -0.00020 -0.00010 -0.00129 -0.00139 2.09393 A57 2.09550 0.00014 0.00002 0.00064 0.00066 2.09616 A58 2.09605 0.00015 0.00002 0.00087 0.00089 2.09695 A59 2.09163 -0.00029 -0.00004 -0.00151 -0.00155 2.09008 A60 2.09117 0.00020 0.00003 0.00109 0.00112 2.09229 A61 2.09485 -0.00020 -0.00008 -0.00128 -0.00136 2.09349 A62 2.09716 -0.00000 0.00004 0.00019 0.00024 2.09739 A63 2.11056 -0.00000 -0.00000 -0.00001 -0.00001 2.11055 A64 2.08586 -0.00008 -0.00001 -0.00068 -0.00069 2.08517 A65 2.08674 0.00008 0.00001 0.00069 0.00070 2.08744 A66 2.10039 0.00028 -0.00017 0.00044 0.00028 2.10067 A67 2.14995 -0.00039 -0.00000 -0.00087 -0.00087 2.14908 A68 2.03280 0.00011 0.00018 0.00041 0.00059 2.03340 A69 2.09313 -0.00009 0.00003 -0.00044 -0.00041 2.09273 A70 2.09123 -0.00001 -0.00016 0.00002 -0.00013 2.09109 A71 2.09882 0.00009 0.00012 0.00042 0.00055 2.09937 A72 2.06381 0.00006 0.00020 -0.00000 0.00019 2.06400 A73 2.07170 -0.00009 0.00008 -0.00045 -0.00038 2.07132 A74 2.14768 0.00003 -0.00028 0.00046 0.00018 2.14786 A75 2.05473 0.00001 0.00023 -0.00024 -0.00000 2.05473 A76 2.10891 -0.00006 -0.00029 -0.00011 -0.00040 2.10852 A77 2.11954 0.00006 0.00006 0.00034 0.00040 2.11994 A78 2.08088 -0.00002 -0.00007 0.00006 -0.00001 2.08087 A79 2.11613 0.00008 0.00012 0.00037 0.00050 2.11663 A80 2.08618 -0.00006 -0.00006 -0.00043 -0.00049 2.08569 A81 2.08246 -0.00010 0.00009 -0.00024 -0.00015 2.08231 A82 2.04359 0.00014 0.00002 0.00048 0.00051 2.04409 A83 2.15714 -0.00004 -0.00011 -0.00025 -0.00036 2.15679 A84 3.14354 -0.00018 -0.00271 -0.00207 -0.00478 3.13876 A85 3.14088 0.00008 0.00368 -0.00367 0.00000 3.14088 D1 -0.00117 0.00005 0.00361 -0.00586 -0.00225 -0.00342 D2 3.11405 0.00006 -0.00235 0.00587 0.00354 3.11759 D3 0.00819 -0.00006 -0.00260 0.00352 0.00092 0.00912 D4 -3.11438 -0.00003 -0.00088 0.00125 0.00037 -3.11401 D5 1.32121 -0.00022 -0.00698 0.00361 -0.00336 1.31785 D6 -0.77114 -0.00022 -0.00968 0.00847 -0.00121 -0.77235 D7 -2.87532 0.00012 -0.00750 0.00650 -0.00099 -2.87631 D8 -0.00310 -0.00001 -0.00052 0.00067 0.00015 -0.00294 D9 3.14012 0.00003 -0.00076 0.00300 0.00223 -3.14083 D10 0.00277 0.00001 -0.00022 0.00064 0.00042 0.00319 D11 -3.12467 -0.00004 0.00033 -0.00196 -0.00163 -3.12631 D12 -3.14062 -0.00003 0.00007 -0.00194 -0.00189 3.14068 D13 0.01512 -0.00008 0.00062 -0.00455 -0.00393 0.01118 D14 -1.62930 0.00003 -0.00104 0.00531 0.00427 -1.62503 D15 2.49827 0.00005 -0.00221 0.00675 0.00455 2.50282 D16 0.47058 0.00000 -0.00210 0.00580 0.00370 0.47429 D17 1.51428 0.00008 -0.00135 0.00816 0.00681 1.52110 D18 -0.64133 0.00009 -0.00252 0.00960 0.00709 -0.63425 D19 -2.66902 0.00005 -0.00241 0.00865 0.00624 -2.66278 D20 0.00252 0.00000 0.00110 -0.00178 -0.00068 0.00184 D21 3.13694 0.00001 -0.00010 0.00059 0.00050 3.13744 D22 -0.00094 0.00001 -0.00124 0.00216 0.00092 -0.00002 D23 -3.13522 0.00000 -0.00002 -0.00026 -0.00028 -3.13550 D24 -0.00114 -0.00001 0.00083 -0.00160 -0.00077 -0.00191 D25 3.12576 0.00004 0.00026 0.00112 0.00138 3.12713 D26 -0.00623 -0.00003 -0.00359 0.00653 0.00294 -0.00329 D27 -3.12086 -0.00006 0.00252 -0.00556 -0.00303 -3.12389 D28 0.01290 -0.00002 0.00155 -0.00379 -0.00224 0.01066 D29 3.13889 0.00001 0.00145 -0.00294 -0.00149 3.13740 D30 0.95195 0.00013 -0.01051 0.00168 -0.00882 0.94313 D31 3.05989 -0.00004 -0.00746 -0.00361 -0.01107 3.04882 D32 -1.09865 -0.00026 -0.00922 -0.00191 -0.01113 -1.10978 D33 3.08696 0.00016 -0.00895 -0.00004 -0.00899 3.07797 D34 -1.08829 -0.00001 -0.00590 -0.00533 -0.01124 -1.09953 D35 1.03635 -0.00023 -0.00767 -0.00363 -0.01129 1.02506 D36 -1.11750 0.00018 -0.00904 0.00095 -0.00809 -1.12559 D37 0.99044 0.00001 -0.00599 -0.00435 -0.01034 0.98010 D38 3.11508 -0.00021 -0.00776 -0.00264 -0.01040 3.10468 D39 -1.09243 -0.00013 -0.00777 0.00049 -0.00728 -1.09970 D40 1.05758 -0.00030 -0.00560 -0.00595 -0.01155 1.04604 D41 3.11047 -0.00019 -0.00535 -0.00475 -0.01010 3.10037 D42 3.09027 0.00012 -0.00980 0.00465 -0.00515 3.08512 D43 -1.04290 -0.00005 -0.00763 -0.00180 -0.00942 -1.05232 D44 1.00998 0.00007 -0.00738 -0.00059 -0.00797 1.00201 D45 0.97106 -0.00005 -0.00936 0.00300 -0.00636 0.96471 D46 3.12107 -0.00022 -0.00718 -0.00345 -0.01063 3.11045 D47 -1.10923 -0.00010 -0.00694 -0.00224 -0.00918 -1.11840 D48 -0.00551 -0.00017 -0.01164 -0.00400 -0.01564 -0.02115 D49 -3.13689 -0.00025 -0.01401 -0.00170 -0.01571 3.13059 D50 2.07394 -0.00014 -0.01212 -0.00269 -0.01480 2.05913 D51 -1.05744 -0.00022 -0.01449 -0.00039 -0.01488 -1.07231 D52 -2.10462 -0.00002 -0.01193 -0.00312 -0.01505 -2.11967 D53 1.04719 -0.00009 -0.01430 -0.00082 -0.01512 1.03207 D54 1.03858 -0.00019 0.00251 -0.00857 -0.00607 1.03251 D55 3.13082 -0.00018 0.00277 -0.00877 -0.00600 3.12482 D56 -1.07037 -0.00012 0.00281 -0.00771 -0.00490 -1.07527 D57 -1.12434 0.00022 -0.00126 0.00068 -0.00058 -1.12491 D58 0.96791 0.00023 -0.00099 0.00048 -0.00051 0.96740 D59 3.04990 0.00028 -0.00096 0.00155 0.00059 3.05049 D60 3.11140 -0.00011 0.00013 -0.00446 -0.00433 3.10707 D61 -1.07954 -0.00010 0.00039 -0.00466 -0.00427 -1.08380 D62 1.00246 -0.00005 0.00043 -0.00359 -0.00316 0.99929 D63 2.34724 -0.00009 -0.00214 -0.00607 -0.00821 2.33903 D64 -0.82364 -0.00006 -0.00878 0.00705 -0.00174 -0.82537 D65 -1.75910 -0.00012 -0.00054 -0.01069 -0.01123 -1.77034 D66 1.35321 -0.00009 -0.00718 0.00242 -0.00476 1.34845 D67 0.29531 -0.00001 -0.00219 -0.00582 -0.00800 0.28731 D68 -2.87556 0.00002 -0.00883 0.00730 -0.00153 -2.87709 D69 -0.01349 0.00006 0.00121 -0.00073 0.00048 -0.01301 D70 -3.13828 0.00003 0.00132 -0.00164 -0.00032 -3.13860 D71 3.10700 0.00002 -0.00068 0.00178 0.00110 3.10810 D72 -0.01779 -0.00000 -0.00056 0.00087 0.00030 -0.01749 D73 2.86345 0.00003 -0.00207 0.00636 0.00430 2.86775 D74 -0.28096 0.00004 -0.00215 0.00650 0.00436 -0.27660 D75 -0.29584 0.00006 -0.00219 0.00732 0.00513 -0.29070 D76 2.84294 0.00007 -0.00227 0.00746 0.00519 2.84813 D77 3.12892 0.00000 -0.00021 0.00036 0.00015 3.12908 D78 -0.02780 -0.00001 -0.00042 -0.00031 -0.00073 -0.02853 D79 -0.00990 -0.00000 -0.00013 0.00022 0.00009 -0.00980 D80 3.11657 -0.00002 -0.00034 -0.00045 -0.00079 3.11578 D81 -3.13108 -0.00000 0.00020 -0.00014 0.00006 -3.13102 D82 0.00178 0.00001 0.00013 0.00041 0.00054 0.00232 D83 0.00776 0.00000 0.00013 -0.00000 0.00012 0.00789 D84 3.14062 0.00001 0.00005 0.00055 0.00060 3.14123 D85 0.00581 -0.00000 0.00007 -0.00040 -0.00034 0.00547 D86 3.13880 -0.00001 -0.00006 -0.00047 -0.00053 3.13827 D87 -3.12088 0.00001 0.00028 0.00027 0.00054 -3.12034 D88 0.01210 0.00001 0.00015 0.00020 0.00035 0.01246 D89 3.13946 -0.00000 -0.00004 0.00017 0.00013 3.13959 D90 0.00057 0.00000 0.00000 0.00037 0.00037 0.00093 D91 0.00647 0.00000 0.00009 0.00022 0.00031 0.00677 D92 -3.13243 0.00001 0.00013 0.00042 0.00055 -3.13188 D93 -3.14156 0.00000 0.00004 0.00005 0.00009 -3.14147 D94 0.00343 -0.00001 -0.00002 -0.00050 -0.00053 0.00290 D95 -0.00267 -0.00000 -0.00001 -0.00015 -0.00015 -0.00282 D96 -3.14087 -0.00001 -0.00006 -0.00070 -0.00077 3.14155 D97 -0.00158 -0.00000 -0.00006 -0.00004 -0.00010 -0.00167 D98 -3.13444 -0.00001 0.00001 -0.00058 -0.00057 -3.13501 D99 3.13662 0.00001 0.00000 0.00052 0.00052 3.13713 D100 0.00376 0.00000 0.00007 -0.00003 0.00004 0.00380 D101 -3.13250 -0.00002 -0.00071 0.00055 -0.00017 -3.13267 D102 0.01271 -0.00007 -0.00155 0.00002 -0.00153 0.01118 D103 -0.00046 0.00005 0.00150 -0.00161 -0.00011 -0.00057 D104 -3.13843 -0.00001 0.00067 -0.00214 -0.00147 -3.13991 D105 -0.00589 -0.00008 -0.00021 -0.00164 -0.00184 -0.00773 D106 3.13363 0.00004 0.00079 -0.00024 0.00055 3.13418 D107 -3.13763 -0.00016 -0.00249 0.00058 -0.00191 -3.13954 D108 0.00189 -0.00003 -0.00149 0.00197 0.00048 0.00237 D109 3.14045 -0.00002 -0.00047 0.00059 0.00012 3.14057 D110 -0.00126 -0.00002 -0.00055 0.00044 -0.00011 -0.00137 D111 -0.00478 0.00003 0.00037 0.00112 0.00149 -0.00329 D112 3.13670 0.00003 0.00030 0.00097 0.00126 3.13796 D113 -3.14013 -0.00002 -0.00061 0.00036 -0.00025 -3.14039 D114 0.00105 0.00001 -0.00003 -0.00004 -0.00007 0.00098 D115 0.00157 -0.00002 -0.00054 0.00052 -0.00003 0.00155 D116 -3.14043 0.00001 0.00005 0.00012 0.00016 -3.14027 D117 -0.00017 0.00003 0.00059 -0.00021 0.00038 0.00021 D118 3.14149 0.00006 0.00090 -0.00012 0.00077 -3.14092 D119 -3.14135 0.00000 0.00000 0.00019 0.00019 -3.14116 D120 0.00032 0.00003 0.00031 0.00028 0.00058 0.00090 D121 3.13797 0.00011 0.00142 0.00029 0.00172 3.13969 D122 -0.00159 -0.00001 0.00044 -0.00107 -0.00063 -0.00222 D123 -0.00369 0.00009 0.00112 0.00021 0.00133 -0.00236 D124 3.13993 -0.00003 0.00014 -0.00116 -0.00102 3.13892 Item Value Threshold Converged? Maximum Force 0.000868 0.000450 NO RMS Force 0.000161 0.000300 YES Maximum Displacement 0.091117 0.001800 NO RMS Displacement 0.021364 0.001200 NO Predicted change in Energy=-3.431469D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.950043 8.038806 6.748360 2 9 0 -2.002734 10.793100 2.715434 3 9 0 2.441880 9.291792 -0.040704 4 8 0 1.100520 8.452258 4.497361 5 7 0 1.102102 11.286796 5.076531 6 7 0 2.095873 11.094271 5.985537 7 7 0 2.643593 12.764026 4.562870 8 7 0 -0.484384 7.378102 6.510400 9 7 0 3.748611 4.076007 11.952234 10 6 0 2.992556 11.999558 5.634665 11 6 0 1.450312 12.287231 4.242148 12 6 0 -0.109952 10.478654 5.101354 13 6 0 -0.048855 9.219473 4.179040 14 6 0 -1.353364 8.364973 4.399025 15 6 0 -1.415944 7.137920 3.466381 16 6 0 -1.462457 7.914194 5.836578 17 6 0 -2.159898 7.311945 8.098103 18 6 0 -0.850982 7.033600 7.800049 19 6 0 2.975098 4.575860 11.252114 20 6 0 0.135327 6.409514 8.698867 21 6 0 -0.083139 6.344216 10.085049 22 6 0 0.841090 5.742869 10.924911 23 6 0 2.018010 5.194607 10.390909 24 6 0 2.251945 5.259916 9.009377 25 6 0 1.318705 5.862270 8.178055 26 6 0 0.084335 9.639452 2.711093 27 6 0 1.212971 9.272902 1.970475 28 6 0 1.328454 9.666235 0.648575 29 6 0 0.366820 10.419685 -0.001766 30 6 0 -0.762626 10.792808 0.721989 31 6 0 -0.877544 10.401213 2.045030 32 1 0 3.922663 12.115557 6.170214 33 1 0 0.817844 12.636500 3.441342 34 1 0 0.914400 7.982717 5.333211 35 1 0 -2.208796 9.006646 4.183565 36 1 0 -2.703034 7.120679 9.009538 37 1 0 -0.975279 6.778974 10.517890 38 1 0 0.661125 5.702460 11.991684 39 1 0 3.158576 4.838136 8.594152 40 1 0 1.500805 5.904699 7.112670 41 1 0 1.990030 8.681844 2.432858 42 1 0 0.494079 10.706174 -1.037482 43 1 0 -1.550510 11.381564 0.269989 44 1 0 -0.951840 11.112905 4.827291 45 1 0 -0.242032 10.161488 6.134094 46 1 0 -0.557047 6.484003 3.624269 47 1 0 -2.325180 6.566927 3.664264 48 1 0 -1.431449 7.447485 2.420370 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.974739 0.000000 3 F 8.759805 5.441030 0.000000 4 O 4.652419 4.276096 4.806047 0.000000 5 N 5.455670 3.931733 5.653418 2.893103 0.000000 6 N 5.948028 5.251938 6.299541 3.191493 1.360492 7 N 7.641521 5.374563 5.769748 4.580034 2.195963 8 N 2.563713 5.326290 7.425778 2.778139 4.455424 9 N 9.362481 12.787330 13.143155 9.040968 10.308966 10 C 7.227887 5.910192 6.312293 4.178109 2.096034 11 C 6.610094 4.060395 5.319650 3.859340 1.348449 12 C 4.090428 3.061718 5.861846 2.436459 1.456978 13 C 4.051206 2.904495 4.900533 1.418101 2.530615 14 C 2.859221 3.025221 5.913886 2.457404 3.876258 15 C 3.733154 3.777378 5.641065 3.020429 5.113346 16 C 1.749224 4.280367 7.189163 2.941406 4.304542 17 C 1.724662 6.412196 9.557003 4.989587 5.964057 18 C 2.553927 6.427572 8.798851 4.090074 5.414957 19 C 8.208720 11.675093 12.249575 8.010443 9.310349 20 C 3.997321 7.719366 9.487245 4.770436 6.151736 21 C 4.714262 8.819787 10.844113 6.088280 7.135765 22 C 6.089958 10.049263 11.636240 6.980078 8.062679 23 C 6.785217 10.316125 11.215397 6.796174 8.136109 24 C 6.316257 9.398518 9.909393 5.645805 7.287846 25 C 5.000354 8.073740 8.976143 4.505902 6.252347 26 C 5.298022 2.384697 3.640229 2.373356 3.056941 27 C 6.456149 3.634107 2.356992 2.659183 3.703464 28 C 7.626364 4.079037 1.361994 4.042134 4.720619 29 C 7.888875 3.624555 2.362103 4.965000 5.204000 30 C 6.977569 2.347699 3.619890 4.816941 4.762696 31 C 5.656636 1.367139 4.074270 3.704739 3.727366 32 H 8.011756 6.985322 6.981537 4.917590 3.136647 33 H 6.802362 3.446843 5.094036 4.324693 2.139240 34 H 4.115788 4.822933 5.738103 0.976604 3.319345 35 H 2.839777 2.321484 6.289240 3.370073 4.118072 36 H 2.452936 7.320713 10.634413 6.049782 6.877800 37 H 4.438043 8.834432 11.378714 6.584497 7.365077 38 H 6.781702 10.911442 12.681985 7.994957 8.899360 39 H 7.139080 9.831585 9.742148 5.837908 7.628103 40 H 4.949462 7.450298 7.970495 3.672891 5.768171 41 H 6.591007 4.525419 2.587414 2.259670 3.816176 42 H 8.921668 4.508438 2.605374 6.006863 6.171545 43 H 7.423073 2.555581 4.516951 5.786144 5.490736 44 H 4.139252 2.380461 6.207347 3.376401 2.076304 45 H 3.495200 3.896953 6.788805 2.720811 2.047304 46 H 4.231286 4.635117 5.505385 2.717323 5.284757 47 H 3.473979 4.343362 6.623936 3.997992 6.001494 48 H 4.624639 3.406842 4.945809 3.425540 5.311721 6 7 8 9 10 6 N 0.000000 7 N 2.260987 0.000000 8 N 4.554462 6.525741 0.000000 9 N 9.358902 11.458859 7.644321 0.000000 10 C 1.321626 1.361959 5.849263 10.161986 0.000000 11 C 2.208915 1.324431 5.743480 11.495730 2.097707 12 C 2.454879 3.618688 3.426227 10.139870 3.496158 13 C 3.373152 4.467713 3.002594 10.064718 4.370113 14 C 4.675823 5.945938 2.487357 10.073547 5.798623 15 C 5.859327 7.023902 3.192419 10.395078 6.911718 16 C 4.774599 6.480961 1.303094 8.904390 6.047983 17 C 6.072933 8.080630 2.309226 7.761192 7.388505 18 C 5.335303 7.451790 1.384295 6.866168 6.642470 19 C 8.426124 10.578372 6.504186 1.156868 9.309529 20 C 5.757851 7.986094 2.472164 5.393095 6.985820 21 C 6.642072 8.896263 3.742731 4.828401 7.826155 22 C 7.389817 9.644751 4.890683 3.505353 8.471225 23 C 7.363383 9.573583 5.107639 2.585340 8.359363 24 C 6.573254 8.731351 4.268384 3.507429 7.573635 25 C 5.725815 7.903109 2.886165 4.831109 6.851052 26 C 4.109108 4.443180 4.457789 11.391995 4.751328 27 C 4.496401 4.577679 5.204056 11.535714 4.901823 28 C 5.577757 5.162132 6.548505 12.840581 5.751063 29 C 6.268371 5.613870 7.237684 13.949081 6.415593 30 C 5.997235 5.499127 6.726317 13.841427 6.300160 31 C 4.984890 4.931614 5.406783 12.631795 5.515239 32 H 2.101022 2.154086 6.479296 9.904364 1.079522 33 H 3.238017 2.146497 6.226208 12.422026 3.153686 34 H 3.391633 5.142417 1.925599 8.191862 4.532616 35 H 5.112285 6.148777 3.322636 10.961483 6.173918 36 H 6.925570 8.955816 3.351770 7.717073 8.223926 37 H 6.971083 9.185824 4.081655 5.628367 8.175824 38 H 8.197801 10.439501 5.845036 3.489910 9.246659 39 H 6.861009 8.907086 4.905570 3.493665 7.750619 40 H 5.343800 7.406607 2.544528 5.640756 6.446482 41 H 4.295641 4.650625 4.944574 10.720302 4.718459 42 H 7.213817 6.341854 8.306863 14.942685 7.241048 43 H 6.785730 6.158777 7.490464 14.762341 7.056990 44 H 3.260435 3.965256 4.123121 11.062414 4.122652 45 H 2.521498 4.191513 2.819144 9.317138 3.753730 46 H 5.819634 7.110820 3.022324 9.679470 6.860227 47 H 6.740242 7.993763 3.485258 10.572893 7.853297 48 H 6.200924 7.032915 4.198820 11.360296 7.115116 11 12 13 14 15 11 C 0.000000 12 C 2.538427 0.000000 13 C 3.415058 1.562028 0.000000 14 C 4.823828 2.550879 1.574899 0.000000 15 C 5.944126 3.941986 2.590305 1.542530 0.000000 16 C 5.490891 2.991033 2.539579 1.510518 2.494513 17 C 7.256409 4.817761 4.842956 3.929700 4.694315 18 C 6.749463 4.438522 4.305015 3.686720 4.371583 19 C 10.532324 9.066000 8.985311 8.947502 9.298550 20 C 7.492602 5.436926 5.325282 4.952642 5.505990 21 C 8.474101 6.475454 6.568807 6.166668 6.798021 22 C 9.373321 7.566105 7.641044 7.367377 7.916440 23 C 9.403981 7.773594 7.684972 7.571001 7.969792 24 C 8.529493 6.934438 6.656120 6.625329 6.906889 25 C 7.535835 5.728712 5.397514 5.261610 5.595128 26 C 3.349739 2.540739 1.532642 2.557418 3.013131 27 C 3.781932 3.606434 2.544174 3.648050 3.702307 28 C 4.449521 4.749345 3.815856 4.790752 4.675910 29 C 4.761563 5.125682 4.369488 5.152458 5.096692 30 C 4.418361 4.438864 3.864719 4.445666 4.617003 31 C 3.715280 3.152191 2.576283 3.148646 3.599888 32 H 3.139973 4.481506 5.303304 6.711219 7.783849 33 H 1.078562 2.876239 3.601588 4.886435 5.935050 34 H 4.472858 2.707905 1.946673 2.482252 3.103102 35 H 4.914747 2.722919 2.170406 1.090840 2.152929 36 H 8.165264 5.768359 5.897738 4.962530 5.690648 37 H 8.695362 6.616289 6.855313 6.332366 7.074376 38 H 10.199869 8.419218 8.597142 8.294312 8.891318 39 H 8.794721 7.395834 6.998353 7.098963 7.246328 40 H 6.998512 5.249857 4.689922 4.643608 4.829460 41 H 4.069845 3.841786 2.737745 3.891593 3.879759 42 H 5.593623 6.172676 5.451345 6.200796 6.055197 43 H 5.059961 5.121771 4.712779 5.117385 5.314466 44 H 2.737109 1.089110 2.195608 2.809941 4.227053 45 H 3.310932 1.088390 2.178749 2.733677 4.199610 46 H 6.171606 4.282395 2.837045 2.184585 1.090981 47 H 6.878239 4.719541 3.533080 2.171928 1.091742 48 H 5.920014 4.256996 2.853845 2.182420 1.090968 16 17 18 19 20 16 C 0.000000 17 C 2.442052 0.000000 18 C 2.237088 1.370975 0.000000 19 C 7.756571 6.618318 5.709302 0.000000 20 C 3.606892 2.538377 1.473148 4.236231 0.000000 21 C 4.734644 3.032719 2.507201 3.720475 1.404810 22 C 5.992671 4.411210 3.780722 2.454172 2.428536 23 C 6.344425 5.214882 4.280837 1.428475 2.807757 24 C 5.559552 4.950313 3.773140 2.453722 2.428593 25 C 4.174657 3.769433 2.494483 3.721334 1.403960 26 C 3.890725 6.282813 5.793338 10.341447 6.803568 27 C 4.893951 7.264256 6.577105 10.550646 7.391317 28 C 6.146073 8.556094 7.926178 11.876801 8.765671 29 C 6.611353 9.036050 8.591677 12.946166 9.583114 30 C 5.910601 8.275012 8.014885 12.786890 9.146047 31 C 4.572004 6.915757 6.667966 11.556297 7.825159 32 H 6.838295 7.986801 7.160331 9.141697 7.300474 33 H 5.765163 7.674846 7.292174 11.429604 8.178188 34 H 2.430540 4.188779 3.178473 7.133482 3.795993 35 H 2.117292 4.265912 4.337686 9.821864 5.712089 36 H 3.498052 1.078097 2.213716 6.614109 2.942544 37 H 4.841564 2.746407 2.732571 4.582387 2.163051 38 H 6.876532 5.070363 4.650613 2.677809 3.408670 39 H 6.198410 5.886592 4.639744 2.677166 3.408846 40 H 3.800973 4.043780 2.697742 4.590681 2.152995 41 H 4.908591 7.154965 6.292440 9.777973 6.918546 42 H 7.673063 10.100658 9.664313 13.956017 10.648309 43 H 6.558759 8.843784 8.723298 13.689624 9.930222 44 H 3.392808 5.157995 5.048583 9.971568 6.188128 45 H 2.574545 3.956694 3.595818 8.230631 4.560457 46 H 2.785592 4.823878 4.222036 8.619807 5.122155 47 H 2.697845 4.499033 4.415401 9.467458 5.605899 48 H 3.448080 5.725876 5.426711 10.279280 6.553755 21 22 23 24 25 21 C 0.000000 22 C 1.386068 0.000000 23 C 2.414535 1.403884 0.000000 24 C 2.790232 2.427555 1.402719 0.000000 25 C 2.415380 2.790625 2.414855 1.387395 0.000000 26 C 8.078481 9.122655 9.081592 7.971653 6.758584 27 C 8.723727 9.632308 9.390649 8.168823 7.083618 28 C 10.103239 11.010604 10.741695 9.495867 8.435835 29 C 10.888330 11.894948 11.748853 10.553559 9.411991 30 C 10.388386 11.496669 11.513462 10.410636 9.177966 31 C 9.040587 10.173797 10.254105 9.204823 7.939742 32 H 8.042435 8.527273 8.327155 7.606047 7.065099 33 H 9.194752 10.174797 10.252739 9.352735 8.281154 34 H 5.124425 6.024068 5.879781 4.766222 3.571120 35 H 6.814283 8.087013 8.421914 7.564698 6.187593 36 H 2.936575 4.257679 5.282632 5.292850 4.295269 37 H 1.082719 2.130347 3.389118 3.872741 3.402578 38 H 2.145003 1.082601 2.159058 3.408916 3.873205 39 H 3.872953 3.409064 2.157845 1.082724 2.146419 40 H 3.396628 3.872284 3.393903 2.139498 1.081668 41 H 8.265504 9.059393 8.688624 7.418140 6.434902 42 H 11.961211 12.955835 12.779196 11.562491 10.443636 43 H 11.129396 12.289914 12.387324 11.327407 10.061437 44 H 7.151158 8.320628 8.648706 7.874742 6.629643 45 H 5.496076 6.606759 6.920850 6.205850 5.009685 46 H 6.479645 7.470169 7.353970 6.195822 4.964067 47 H 6.804618 7.963751 8.123688 7.157415 5.843693 48 H 7.860181 8.966458 8.972386 7.859254 6.574739 26 27 28 29 30 26 C 0.000000 27 C 1.398819 0.000000 28 C 2.408844 1.384004 0.000000 29 C 2.836928 2.433273 1.383969 0.000000 30 C 2.450328 2.787798 2.376378 1.392368 0.000000 31 C 1.396113 2.376742 2.712326 2.395445 1.384555 32 H 5.729693 5.749863 6.574009 7.322113 7.306487 33 H 3.170740 3.692339 4.108861 4.119791 3.645815 34 H 3.210807 3.614100 4.995146 5.890724 5.654414 35 H 2.797690 4.083767 5.044140 5.113460 4.155032 36 H 7.333761 8.337599 9.624887 10.075268 9.270015 37 H 8.381599 9.168774 10.537876 11.212455 10.588473 38 H 10.097622 10.652569 12.034241 12.891146 12.447680 39 H 8.192313 8.205220 9.475869 10.622495 10.620965 40 H 5.943792 6.153846 7.480868 8.502130 8.358082 41 H 2.150837 1.080262 2.142515 3.403277 3.867862 42 H 3.918877 3.408648 2.149522 1.082118 2.163920 43 H 3.415649 3.869746 3.372553 2.162225 1.082450 44 H 2.779031 4.029072 4.975365 5.053633 4.122107 45 H 3.477927 4.499150 5.727357 6.171397 5.473616 46 H 3.346957 3.694043 4.747259 5.430584 5.199163 47 H 4.019292 4.765473 5.661195 5.960736 5.381136 48 H 2.680828 3.244612 3.959694 4.234912 3.810906 31 32 33 34 35 31 C 0.000000 32 H 6.557294 0.000000 33 H 3.133773 4.166297 0.000000 34 H 4.457838 5.179825 5.024558 0.000000 35 H 2.879302 7.155899 4.784066 3.482021 0.000000 36 H 7.911932 8.769859 8.592186 5.229179 5.204916 37 H 9.215179 8.448151 9.359671 5.648078 6.826987 38 H 11.107732 9.254996 11.009715 7.042654 8.951023 39 H 9.493635 7.708448 9.635609 5.055537 8.101755 40 H 7.180262 6.732636 7.698197 2.797947 5.653572 41 H 3.365950 5.430773 4.246218 3.171404 4.560769 42 H 3.387659 8.105087 4.887826 6.941154 6.119907 43 H 2.136526 8.081276 4.152281 6.577549 4.624895 44 H 2.872803 5.154564 2.715507 3.679250 2.535872 45 H 4.145092 4.600476 3.807879 2.593412 3.001064 46 H 4.235711 7.633088 6.306901 2.707727 3.066727 47 H 4.406735 8.723682 6.838714 3.909569 2.497089 48 H 3.028564 8.032356 5.746963 3.778111 2.478732 36 37 38 39 40 36 H 0.000000 37 H 2.318842 0.000000 38 H 4.714033 2.451279 0.000000 39 H 6.304048 4.955439 4.304363 0.000000 40 H 4.769588 4.300101 4.954870 2.465877 0.000000 41 H 8.228900 8.819394 10.100192 7.355348 5.463747 42 H 11.136423 12.292621 13.957945 11.588865 9.512763 43 H 9.790973 11.248742 13.211422 11.588082 9.280564 44 H 6.041170 7.153071 9.121573 8.393896 6.193855 45 H 4.855020 5.585402 7.416871 6.778945 4.702695 46 H 5.831958 6.912592 8.491665 6.419850 4.091368 47 H 5.387149 6.988518 8.888827 7.573909 5.193093 48 H 6.718695 8.137864 9.951584 8.123584 5.744213 41 42 43 44 45 41 H 0.000000 42 H 4.287078 0.000000 43 H 4.949940 2.519122 0.000000 44 H 4.505326 6.054062 4.604300 0.000000 45 H 4.568435 7.229803 6.130940 1.765434 0.000000 46 H 3.568972 6.376795 6.018660 4.798943 4.463446 47 H 4.960873 6.869352 5.941544 4.889235 4.833264 48 H 3.637350 5.126739 4.485008 4.411191 4.751029 46 47 48 46 H 0.000000 47 H 1.770528 0.000000 48 H 1.772639 1.766751 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): 0.2249882 0.0709555 0.0650432 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 3102.0116901099 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-74903.chk" B after Tr= 0.003791 0.002403 -0.003549 Rot= 1.000000 -0.000143 0.000047 -0.000060 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 958. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 2604 2522. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2770. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2216 1162. Error on total polarization charges = 0.02220 SCF Done: E(RB3LYP) = -1795.82699352 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 0.000189740 -0.000301620 -0.000046394 2 9 0.000036744 0.000094608 0.000021113 3 9 -0.000103848 0.000044950 0.000052793 4 8 0.000116612 0.000326380 -0.000678050 5 7 -0.000550028 -0.000370378 -0.000286463 6 7 0.000049070 0.000573218 -0.000453823 7 7 -0.000174907 -0.000334879 0.000386428 8 7 -0.000207751 -0.000447286 0.000216309 9 7 0.000022875 -0.000052740 -0.000113715 10 6 0.000973307 0.000057730 0.000383124 11 6 -0.000325776 0.000039492 -0.000152013 12 6 0.000009460 0.000254226 0.000069160 13 6 0.000362397 -0.000314170 0.000208879 14 6 0.000055955 -0.000124277 0.000057646 15 6 -0.000064377 0.000035087 -0.000026593 16 6 -0.000284093 0.000425802 0.000037010 17 6 0.000056032 0.000087737 0.000233727 18 6 -0.000143572 0.000040299 0.000073377 19 6 -0.000129744 0.000143670 0.000166325 20 6 -0.000053588 0.000014096 -0.000003027 21 6 0.000000990 -0.000035895 0.000153090 22 6 -0.000183261 0.000085080 0.000053838 23 6 0.000130592 -0.000080898 -0.000171610 24 6 -0.000015287 0.000029235 -0.000107854 25 6 0.000174120 -0.000042313 -0.000030849 26 6 0.000185752 0.000078850 0.000064197 27 6 -0.000013911 0.000009594 0.000054465 28 6 0.000146460 -0.000062927 -0.000166098 29 6 -0.000071396 0.000045204 0.000069539 30 6 -0.000001345 0.000011843 0.000011241 31 6 0.000065277 0.000054505 -0.000124958 32 1 0.000066924 0.000020603 0.000051739 33 1 -0.000102104 -0.000129495 -0.000022526 34 1 -0.000192431 -0.000043145 0.000027521 35 1 0.000030697 -0.000176279 0.000015946 36 1 -0.000013048 0.000018267 0.000024993 37 1 0.000017071 -0.000038706 0.000043704 38 1 -0.000048313 0.000014535 0.000021737 39 1 0.000025335 -0.000012497 -0.000052781 40 1 0.000043771 -0.000035142 0.000012169 41 1 -0.000033584 -0.000006834 0.000026807 42 1 0.000009749 -0.000006791 -0.000009280 43 1 -0.000004556 -0.000002832 -0.000003313 44 1 0.000011658 -0.000021648 -0.000012378 45 1 -0.000106123 0.000078442 -0.000038168 46 1 0.000019468 0.000036531 0.000025605 47 1 0.000029666 0.000029357 -0.000004866 48 1 -0.000006682 -0.000008589 -0.000057725 ------------------------------------------------------------------- Cartesian Forces: Max 0.000973307 RMS 0.000183924 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000726370 RMS 0.000159169 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= -5.72D-06 DEPred=-3.43D-05 R= 1.67D-01 Trust test= 1.67D-01 RLast= 6.31D-02 DXMaxT set to 4.24D-01 ITU= 0 1 0 -1 1 0 Eigenvalues --- 0.00229 0.00259 0.00529 0.00662 0.00762 Eigenvalues --- 0.00940 0.01094 0.01243 0.01455 0.01558 Eigenvalues --- 0.01655 0.01686 0.01761 0.01871 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 0.02203 0.02228 0.02236 Eigenvalues --- 0.02252 0.02269 0.02284 0.02337 0.02435 Eigenvalues --- 0.02466 0.02526 0.02811 0.04217 0.04369 Eigenvalues --- 0.04937 0.05328 0.05415 0.05428 0.05583 Eigenvalues --- 0.05930 0.06836 0.07842 0.09703 0.12824 Eigenvalues --- 0.15455 0.15834 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16041 0.16258 0.17192 Eigenvalues --- 0.18149 0.19045 0.20627 0.21905 0.21987 Eigenvalues --- 0.22363 0.22756 0.22974 0.23564 0.23581 Eigenvalues --- 0.23761 0.24109 0.24559 0.24925 0.24988 Eigenvalues --- 0.24999 0.25000 0.25000 0.25202 0.25476 Eigenvalues --- 0.26447 0.26905 0.28314 0.28922 0.29270 Eigenvalues --- 0.29509 0.31985 0.32678 0.34350 0.34587 Eigenvalues --- 0.34711 0.34748 0.34904 0.34952 0.35331 Eigenvalues --- 0.35578 0.35645 0.35664 0.35673 0.35721 Eigenvalues --- 0.35773 0.35934 0.36083 0.36201 0.36263 Eigenvalues --- 0.36792 0.37527 0.40744 0.41462 0.42165 Eigenvalues --- 0.42394 0.42731 0.43242 0.45155 0.45205 Eigenvalues --- 0.46248 0.46384 0.46428 0.46781 0.46975 Eigenvalues --- 0.47794 0.48056 0.48205 0.49213 0.50498 Eigenvalues --- 0.51103 0.51577 0.53141 0.53947 0.58598 Eigenvalues --- 0.62478 0.64230 1.29940 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 1 RFO step: Lambda=-3.18064048D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.64438 0.55108 -0.07891 -0.03870 -0.07145 RFO-DIIS coefs: -0.00641 Iteration 1 RMS(Cart)= 0.01280901 RMS(Int)= 0.00003229 Iteration 2 RMS(Cart)= 0.00005672 RMS(Int)= 0.00000097 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000097 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30555 -0.00002 -0.00007 -0.00012 -0.00019 3.30536 R2 3.25914 -0.00002 -0.00015 0.00015 0.00001 3.25915 R3 2.58352 0.00001 -0.00015 0.00019 0.00005 2.58356 R4 2.57380 -0.00012 0.00048 -0.00059 -0.00011 2.57369 R5 2.67982 -0.00036 0.00040 -0.00082 -0.00042 2.67940 R6 1.84551 0.00008 0.00044 -0.00048 -0.00004 1.84547 R7 2.57096 0.00034 -0.00004 0.00034 0.00030 2.57126 R8 2.54820 -0.00024 -0.00023 0.00005 -0.00018 2.54802 R9 2.75329 -0.00013 0.00045 -0.00069 -0.00024 2.75305 R10 2.49751 0.00007 -0.00003 0.00012 0.00009 2.49760 R11 2.57373 -0.00003 0.00011 -0.00021 -0.00010 2.57363 R12 2.50281 0.00041 0.00021 0.00008 0.00029 2.50310 R13 2.46249 0.00024 0.00018 -0.00004 0.00014 2.46263 R14 2.61594 0.00017 0.00015 -0.00007 0.00009 2.61602 R15 2.18616 -0.00003 0.00013 -0.00020 -0.00007 2.18609 R16 2.04000 0.00009 -0.00003 0.00016 0.00013 2.04013 R17 2.03819 0.00004 -0.00009 0.00016 0.00008 2.03826 R18 2.95180 0.00009 0.00016 -0.00009 0.00006 2.95187 R19 2.05812 -0.00002 -0.00009 0.00010 0.00001 2.05813 R20 2.05676 -0.00005 -0.00019 0.00021 0.00002 2.05678 R21 2.97613 0.00058 0.00102 -0.00065 0.00037 2.97650 R22 2.89627 0.00009 -0.00012 0.00025 0.00012 2.89639 R23 2.91496 -0.00003 0.00004 -0.00011 -0.00007 2.91489 R24 2.85446 0.00058 0.00056 -0.00002 0.00054 2.85500 R25 2.06139 -0.00013 -0.00024 0.00022 -0.00002 2.06137 R26 2.06166 -0.00000 0.00001 -0.00001 -0.00000 2.06165 R27 2.06309 -0.00004 -0.00006 0.00004 -0.00002 2.06307 R28 2.06163 0.00005 0.00000 0.00007 0.00007 2.06170 R29 2.59077 -0.00014 -0.00013 0.00008 -0.00005 2.59072 R30 2.03731 0.00002 0.00001 0.00001 0.00002 2.03733 R31 2.78385 -0.00003 0.00001 -0.00005 -0.00004 2.78381 R32 2.69943 -0.00008 -0.00023 0.00025 0.00002 2.69945 R33 2.65471 0.00012 0.00017 -0.00013 0.00003 2.65474 R34 2.65310 0.00017 0.00022 -0.00017 0.00005 2.65315 R35 2.61929 -0.00017 -0.00002 -0.00013 -0.00015 2.61914 R36 2.04604 -0.00001 -0.00006 0.00007 0.00001 2.04605 R37 2.65296 0.00017 0.00016 -0.00009 0.00007 2.65303 R38 2.04582 0.00003 -0.00003 0.00007 0.00004 2.04586 R39 2.65075 0.00007 0.00014 -0.00015 -0.00001 2.65075 R40 2.62180 -0.00014 -0.00004 -0.00004 -0.00009 2.62171 R41 2.04605 0.00005 -0.00001 0.00007 0.00006 2.04611 R42 2.04406 -0.00001 -0.00002 0.00002 -0.00000 2.04405 R43 2.64339 -0.00002 -0.00002 0.00000 -0.00001 2.64337 R44 2.63827 0.00007 0.00003 0.00004 0.00007 2.63834 R45 2.61539 0.00009 -0.00007 0.00015 0.00008 2.61547 R46 2.04140 -0.00001 0.00004 -0.00008 -0.00004 2.04136 R47 2.61532 0.00002 -0.00001 -0.00002 -0.00003 2.61530 R48 2.63119 -0.00005 -0.00007 0.00010 0.00002 2.63122 R49 2.04491 0.00001 0.00002 -0.00003 -0.00001 2.04490 R50 2.61643 -0.00004 0.00004 -0.00010 -0.00007 2.61636 R51 2.04553 0.00000 -0.00003 0.00005 0.00002 2.04555 A1 1.55909 0.00034 0.00028 0.00020 0.00047 1.55956 A2 1.87315 -0.00029 -0.00047 -0.00043 -0.00090 1.87225 A3 1.90688 -0.00030 0.00026 -0.00092 -0.00066 1.90622 A4 2.11505 0.00049 -0.00003 0.00106 0.00103 2.11608 A5 2.26124 -0.00020 -0.00023 -0.00014 -0.00037 2.26087 A6 1.79392 0.00063 -0.00034 0.00165 0.00132 1.79523 A7 1.79194 0.00051 -0.00035 0.00144 0.00109 1.79304 A8 1.96638 0.00018 0.00023 0.00003 0.00026 1.96664 A9 2.00376 -0.00073 0.00037 -0.00190 -0.00153 2.00223 A10 2.12523 0.00036 -0.00020 0.00097 0.00076 2.12599 A11 2.15418 0.00036 -0.00017 0.00093 0.00076 2.15494 A12 1.92827 -0.00011 0.00005 -0.00027 -0.00022 1.92805 A13 2.15107 -0.00010 -0.00010 -0.00006 -0.00016 2.15091 A14 2.20378 0.00021 0.00004 0.00034 0.00039 2.20416 A15 1.98726 -0.00022 0.00001 -0.00033 -0.00032 1.98694 A16 1.89205 -0.00000 -0.00012 -0.00060 -0.00073 1.89132 A17 1.85329 0.00016 0.00005 0.00092 0.00097 1.85427 A18 1.92954 0.00001 0.00030 -0.00086 -0.00056 1.92898 A19 1.90721 0.00012 -0.00003 0.00075 0.00073 1.90794 A20 1.89091 -0.00006 -0.00023 0.00021 -0.00002 1.89088 A21 1.91270 0.00027 0.00012 0.00063 0.00075 1.91345 A22 1.92458 0.00005 0.00106 -0.00059 0.00047 1.92505 A23 1.86796 -0.00024 -0.00097 0.00038 -0.00059 1.86737 A24 1.89917 -0.00005 0.00020 0.00013 0.00033 1.89950 A25 1.92628 -0.00027 -0.00057 -0.00025 -0.00083 1.92545 A26 1.93312 0.00024 0.00016 -0.00028 -0.00013 1.93299 A27 1.96141 -0.00033 0.00018 -0.00045 -0.00027 1.96115 A28 1.93336 0.00066 0.00177 0.00010 0.00188 1.93524 A29 1.87843 -0.00008 -0.00039 -0.00029 -0.00069 1.87775 A30 1.91250 -0.00011 0.00029 -0.00019 0.00010 1.91260 A31 1.89304 0.00012 -0.00073 0.00019 -0.00054 1.89250 A32 1.88272 -0.00027 -0.00126 0.00069 -0.00057 1.88214 A33 1.93623 -0.00008 0.00026 -0.00055 -0.00030 1.93594 A34 1.91797 -0.00000 -0.00026 0.00036 0.00010 1.91807 A35 1.93324 0.00005 0.00001 0.00011 0.00011 1.93336 A36 1.89225 0.00003 -0.00003 0.00008 0.00006 1.89231 A37 1.89655 0.00001 0.00016 -0.00022 -0.00006 1.89649 A38 1.88636 -0.00001 -0.00014 0.00023 0.00009 1.88645 A39 1.98022 -0.00040 -0.00038 -0.00009 -0.00048 1.97975 A40 2.13676 -0.00020 -0.00038 0.00041 0.00002 2.13679 A41 2.16600 0.00060 0.00072 -0.00035 0.00036 2.16637 A42 1.93139 -0.00018 -0.00005 -0.00029 -0.00035 1.93104 A43 2.10086 0.00008 -0.00001 0.00010 0.00009 2.10095 A44 2.25076 0.00010 0.00007 0.00015 0.00022 2.25098 A45 1.98761 0.00007 -0.00009 0.00019 0.00011 1.98772 A46 2.09040 -0.00002 0.00014 -0.00019 -0.00005 2.09035 A47 2.20506 -0.00005 -0.00006 0.00001 -0.00005 2.20501 A48 2.11486 -0.00005 -0.00013 0.00008 -0.00005 2.11480 A49 2.09801 -0.00001 0.00002 0.00001 0.00002 2.09803 A50 2.07031 0.00006 0.00012 -0.00009 0.00003 2.07035 A51 2.11106 -0.00003 -0.00006 0.00005 -0.00001 2.11105 A52 2.09896 0.00007 0.00012 0.00002 0.00014 2.09910 A53 2.07305 -0.00004 -0.00005 -0.00007 -0.00013 2.07293 A54 2.09203 -0.00005 -0.00018 0.00018 0.00000 2.09203 A55 2.09719 -0.00002 -0.00016 0.00014 -0.00002 2.09717 A56 2.09393 0.00007 0.00035 -0.00032 0.00002 2.09395 A57 2.09616 -0.00010 -0.00015 0.00007 -0.00008 2.09608 A58 2.09695 -0.00001 -0.00021 0.00029 0.00008 2.09703 A59 2.09008 0.00010 0.00036 -0.00036 -0.00000 2.09008 A60 2.09229 -0.00006 -0.00027 0.00029 0.00002 2.09232 A61 2.09349 0.00007 0.00033 -0.00033 0.00001 2.09350 A62 2.09739 -0.00001 -0.00006 0.00004 -0.00003 2.09737 A63 2.11055 -0.00003 0.00003 -0.00008 -0.00004 2.11051 A64 2.08517 0.00007 0.00019 -0.00007 0.00012 2.08529 A65 2.08744 -0.00004 -0.00023 0.00015 -0.00008 2.08736 A66 2.10067 -0.00005 -0.00031 0.00042 0.00012 2.10078 A67 2.14908 0.00010 0.00040 -0.00050 -0.00010 2.14898 A68 2.03340 -0.00005 -0.00010 0.00008 -0.00002 2.03338 A69 2.09273 0.00002 0.00004 -0.00009 -0.00005 2.09268 A70 2.09109 -0.00005 0.00009 -0.00023 -0.00013 2.09096 A71 2.09937 0.00003 -0.00014 0.00031 0.00018 2.09954 A72 2.06400 0.00003 -0.00015 0.00020 0.00005 2.06405 A73 2.07132 -0.00000 0.00008 -0.00016 -0.00008 2.07124 A74 2.14786 -0.00003 0.00007 -0.00004 0.00003 2.14789 A75 2.05473 0.00003 -0.00008 0.00010 0.00002 2.05474 A76 2.10852 -0.00003 0.00023 -0.00030 -0.00007 2.10844 A77 2.11994 0.00000 -0.00014 0.00020 0.00005 2.12000 A78 2.08087 -0.00001 0.00003 -0.00008 -0.00005 2.08082 A79 2.11663 0.00000 -0.00018 0.00025 0.00007 2.11670 A80 2.08569 0.00001 0.00015 -0.00017 -0.00003 2.08566 A81 2.08231 -0.00001 0.00008 -0.00017 -0.00009 2.08221 A82 2.04409 -0.00005 -0.00012 0.00014 0.00003 2.04412 A83 2.15679 0.00005 0.00004 0.00003 0.00007 2.15685 A84 3.13876 0.00025 0.00203 0.00263 0.00466 3.14342 A85 3.14088 0.00008 -0.00040 0.00365 0.00325 3.14413 D1 -0.00342 0.00015 0.00019 0.00475 0.00495 0.00153 D2 3.11759 0.00004 -0.00203 0.00274 0.00070 3.11828 D3 0.00912 -0.00011 0.00022 -0.00434 -0.00412 0.00500 D4 -3.11401 -0.00005 0.00002 -0.00210 -0.00207 -3.11608 D5 1.31785 0.00020 0.00324 -0.00167 0.00156 1.31941 D6 -0.77235 0.00006 0.00225 -0.00186 0.00040 -0.77195 D7 -2.87631 -0.00011 0.00205 -0.00141 0.00064 -2.87567 D8 -0.00294 -0.00003 0.00000 -0.00080 -0.00080 -0.00374 D9 -3.14083 -0.00002 -0.00027 0.00042 0.00016 -3.14068 D10 0.00319 -0.00000 -0.00020 0.00045 0.00025 0.00344 D11 -3.12631 -0.00002 0.00062 -0.00098 -0.00035 -3.12666 D12 3.14068 -0.00002 0.00010 -0.00090 -0.00080 3.13987 D13 0.01118 -0.00003 0.00092 -0.00233 -0.00140 0.00978 D14 -1.62503 -0.00010 -0.00008 -0.00002 -0.00011 -1.62513 D15 2.50282 0.00004 -0.00038 0.00177 0.00139 2.50421 D16 0.47429 0.00003 -0.00008 0.00135 0.00127 0.47556 D17 1.52110 -0.00008 -0.00041 0.00147 0.00106 1.52216 D18 -0.63425 0.00006 -0.00071 0.00327 0.00256 -0.63169 D19 -2.66278 0.00005 -0.00040 0.00284 0.00244 -2.66034 D20 0.00184 0.00005 0.00020 0.00092 0.00111 0.00295 D21 3.13744 -0.00002 -0.00006 -0.00014 -0.00019 3.13724 D22 -0.00002 -0.00005 -0.00031 -0.00066 -0.00097 -0.00099 D23 -3.13550 0.00002 -0.00005 0.00041 0.00036 -3.13514 D24 -0.00191 0.00003 0.00029 0.00010 0.00039 -0.00152 D25 3.12713 0.00004 -0.00056 0.00157 0.00101 3.12815 D26 -0.00329 -0.00014 -0.00056 -0.00380 -0.00436 -0.00764 D27 -3.12389 -0.00002 0.00174 -0.00176 -0.00002 -3.12391 D28 0.01066 0.00005 0.00074 0.00035 0.00109 0.01175 D29 3.13740 0.00005 0.00030 0.00143 0.00173 3.13913 D30 0.94313 -0.00001 0.00134 0.00700 0.00834 0.95146 D31 3.04882 0.00019 0.00283 0.00674 0.00956 3.05838 D32 -1.10978 0.00028 0.00279 0.00631 0.00910 -1.10068 D33 3.07797 -0.00016 0.00141 0.00531 0.00672 3.08469 D34 -1.09953 0.00003 0.00290 0.00505 0.00795 -1.09158 D35 1.02506 0.00013 0.00286 0.00462 0.00749 1.03255 D36 -1.12559 -0.00016 0.00129 0.00552 0.00681 -1.11879 D37 0.98010 0.00004 0.00278 0.00526 0.00803 0.98813 D38 3.10468 0.00013 0.00274 0.00483 0.00757 3.11225 D39 -1.09970 0.00016 0.00464 0.00063 0.00528 -1.09443 D40 1.04604 0.00027 0.00645 0.00014 0.00660 1.05264 D41 3.10037 0.00026 0.00569 0.00086 0.00655 3.10692 D42 3.08512 -0.00017 0.00373 0.00014 0.00387 3.08899 D43 -1.05232 -0.00006 0.00554 -0.00035 0.00519 -1.04713 D44 1.00201 -0.00007 0.00478 0.00037 0.00514 1.00715 D45 0.96471 0.00005 0.00421 0.00055 0.00476 0.96947 D46 3.11045 0.00015 0.00602 0.00006 0.00608 3.11653 D47 -1.11840 0.00015 0.00526 0.00078 0.00603 -1.11237 D48 -0.02115 0.00009 0.00769 -0.00206 0.00563 -0.01552 D49 3.13059 0.00013 0.00844 -0.00253 0.00591 3.13650 D50 2.05913 0.00012 0.00694 -0.00122 0.00571 2.06485 D51 -1.07231 0.00016 0.00769 -0.00170 0.00599 -1.06632 D52 -2.11967 0.00004 0.00691 -0.00142 0.00550 -2.11417 D53 1.03207 0.00008 0.00767 -0.00189 0.00578 1.03785 D54 1.03251 0.00025 0.00212 -0.00129 0.00083 1.03334 D55 3.12482 0.00024 0.00208 -0.00130 0.00078 3.12559 D56 -1.07527 0.00026 0.00174 -0.00072 0.00102 -1.07425 D57 -1.12491 -0.00028 -0.00051 -0.00097 -0.00148 -1.12639 D58 0.96740 -0.00029 -0.00055 -0.00099 -0.00153 0.96586 D59 3.05049 -0.00028 -0.00088 -0.00040 -0.00128 3.04921 D60 3.10707 0.00003 0.00126 -0.00180 -0.00054 3.10653 D61 -1.08380 0.00002 0.00122 -0.00182 -0.00059 -1.08439 D62 0.99929 0.00003 0.00089 -0.00123 -0.00034 0.99895 D63 2.33903 0.00008 0.00174 -0.00431 -0.00257 2.33646 D64 -0.82537 -0.00005 -0.00075 -0.00654 -0.00728 -0.83266 D65 -1.77034 0.00003 0.00341 -0.00494 -0.00153 -1.77187 D66 1.34845 -0.00009 0.00092 -0.00717 -0.00625 1.34220 D67 0.28731 -0.00003 0.00197 -0.00442 -0.00245 0.28486 D68 -2.87709 -0.00016 -0.00052 -0.00665 -0.00717 -2.88426 D69 -0.01301 0.00006 -0.00057 0.00324 0.00267 -0.01034 D70 -3.13860 0.00006 -0.00010 0.00209 0.00198 -3.13661 D71 3.10810 -0.00001 -0.00036 0.00075 0.00039 3.10849 D72 -0.01749 -0.00001 0.00011 -0.00041 -0.00030 -0.01778 D73 2.86775 0.00005 -0.00048 0.00317 0.00269 2.87044 D74 -0.27660 0.00005 -0.00052 0.00329 0.00277 -0.27383 D75 -0.29070 0.00005 -0.00098 0.00439 0.00342 -0.28729 D76 2.84813 0.00005 -0.00102 0.00451 0.00349 2.85162 D77 3.12908 0.00000 0.00004 0.00009 0.00013 3.12921 D78 -0.02853 0.00001 0.00029 -0.00003 0.00026 -0.02827 D79 -0.00980 0.00000 0.00009 -0.00003 0.00006 -0.00974 D80 3.11578 0.00001 0.00033 -0.00015 0.00018 3.11596 D81 -3.13102 -0.00001 -0.00007 -0.00011 -0.00018 -3.13120 D82 0.00232 -0.00001 -0.00023 0.00010 -0.00013 0.00219 D83 0.00789 -0.00001 -0.00011 0.00000 -0.00011 0.00778 D84 3.14123 -0.00001 -0.00028 0.00021 -0.00006 3.14116 D85 0.00547 0.00000 0.00002 0.00003 0.00006 0.00553 D86 3.13827 0.00001 0.00010 -0.00004 0.00006 3.13833 D87 -3.12034 -0.00001 -0.00022 0.00015 -0.00007 -3.12041 D88 0.01246 -0.00000 -0.00014 0.00008 -0.00006 0.01239 D89 3.13959 -0.00000 -0.00008 0.00004 -0.00004 3.13954 D90 0.00093 -0.00001 -0.00011 -0.00002 -0.00013 0.00081 D91 0.00677 -0.00000 -0.00015 0.00010 -0.00005 0.00673 D92 -3.13188 -0.00001 -0.00018 0.00005 -0.00013 -3.13201 D93 -3.14147 -0.00000 0.00005 -0.00006 -0.00001 -3.14148 D94 0.00290 0.00000 0.00020 -0.00023 -0.00002 0.00288 D95 -0.00282 0.00000 0.00009 -0.00001 0.00008 -0.00274 D96 3.14155 0.00001 0.00024 -0.00017 0.00006 -3.14157 D97 -0.00167 0.00000 0.00003 0.00002 0.00004 -0.00163 D98 -3.13501 0.00000 0.00019 -0.00019 -0.00001 -3.13501 D99 3.13713 -0.00000 -0.00012 0.00018 0.00006 3.13719 D100 0.00380 -0.00000 0.00004 -0.00003 0.00001 0.00381 D101 -3.13267 0.00001 0.00031 -0.00034 -0.00003 -3.13270 D102 0.01118 0.00003 0.00093 -0.00090 0.00002 0.01121 D103 -0.00057 -0.00003 -0.00039 0.00010 -0.00029 -0.00086 D104 -3.13991 -0.00001 0.00023 -0.00047 -0.00024 -3.14014 D105 -0.00773 0.00004 0.00073 -0.00056 0.00017 -0.00756 D106 3.13418 -0.00002 -0.00043 0.00037 -0.00006 3.13412 D107 -3.13954 0.00008 0.00146 -0.00101 0.00044 -3.13910 D108 0.00237 0.00002 0.00030 -0.00009 0.00021 0.00258 D109 3.14057 0.00001 0.00012 -0.00005 0.00007 3.14064 D110 -0.00137 0.00002 0.00014 0.00012 0.00027 -0.00110 D111 -0.00329 -0.00001 -0.00050 0.00052 0.00002 -0.00327 D112 3.13796 0.00000 -0.00048 0.00069 0.00021 3.13817 D113 -3.14039 0.00001 0.00024 -0.00017 0.00007 -3.14032 D114 0.00098 0.00000 -0.00003 0.00016 0.00013 0.00112 D115 0.00155 -0.00000 0.00022 -0.00035 -0.00012 0.00142 D116 -3.14027 -0.00001 -0.00005 -0.00001 -0.00006 -3.14033 D117 0.00021 -0.00001 -0.00032 0.00035 0.00003 0.00024 D118 -3.14092 -0.00002 -0.00055 0.00058 0.00003 -3.14089 D119 -3.14116 -0.00000 -0.00005 0.00001 -0.00004 -3.14120 D120 0.00090 -0.00001 -0.00028 0.00024 -0.00003 0.00087 D121 3.13969 -0.00006 -0.00107 0.00077 -0.00031 3.13938 D122 -0.00222 0.00000 0.00006 -0.00014 -0.00008 -0.00230 D123 -0.00236 -0.00005 -0.00085 0.00054 -0.00031 -0.00267 D124 3.13892 0.00001 0.00029 -0.00037 -0.00008 3.13883 Item Value Threshold Converged? Maximum Force 0.000726 0.000450 NO RMS Force 0.000159 0.000300 YES Maximum Displacement 0.068199 0.001800 NO RMS Displacement 0.012812 0.001200 NO Predicted change in Energy=-1.584504D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.945926 8.038701 6.746997 2 9 0 -1.995004 10.803340 2.727857 3 9 0 2.432348 9.292521 -0.050622 4 8 0 1.109566 8.451671 4.492025 5 7 0 1.103330 11.291554 5.067454 6 7 0 2.108042 11.105946 5.966049 7 7 0 2.628679 12.780785 4.540955 8 7 0 -0.482006 7.371592 6.513475 9 7 0 3.736354 4.060982 11.960340 10 6 0 2.995314 12.017626 5.607704 11 6 0 1.435654 12.295724 4.231237 12 6 0 -0.102846 10.475302 5.103321 13 6 0 -0.041862 9.217562 4.178980 14 6 0 -1.344802 8.360547 4.399884 15 6 0 -1.404119 7.132058 3.468982 16 6 0 -1.456831 7.911907 5.838179 17 6 0 -2.159014 7.314569 8.100096 18 6 0 -0.851050 7.030506 7.803384 19 6 0 2.963497 4.565900 11.263197 20 6 0 0.132256 6.404499 8.704122 21 6 0 -0.089251 6.339427 10.089849 22 6 0 0.832136 5.736454 10.931538 23 6 0 2.009309 5.186302 10.399946 24 6 0 2.246220 5.251291 9.018911 25 6 0 1.315776 5.855238 8.185692 26 6 0 0.087255 9.641162 2.711643 27 6 0 1.211554 9.272490 1.965513 28 6 0 1.323214 9.669172 0.644238 29 6 0 0.361982 10.428304 -0.000031 30 6 0 -0.763104 10.803746 0.729316 31 6 0 -0.874232 10.408728 2.051627 32 1 0 3.929888 12.139963 6.134124 33 1 0 0.792668 12.640998 3.437047 34 1 0 0.925607 7.979551 5.326874 35 1 0 -2.201005 9.000257 4.181724 36 1 0 -2.703672 7.127225 9.011452 37 1 0 -0.981578 6.775511 10.520977 38 1 0 0.649807 5.696193 11.997939 39 1 0 3.153026 4.828003 8.605530 40 1 0 1.500255 5.897369 7.120707 41 1 0 1.988106 8.677187 2.423232 42 1 0 0.486276 10.717254 -1.035418 43 1 0 -1.550507 11.396906 0.282240 44 1 0 -0.950954 11.104390 4.836611 45 1 0 -0.224310 10.156893 6.136991 46 1 0 -0.544123 6.480117 3.629026 47 1 0 -2.312493 6.559628 3.666620 48 1 0 -1.418793 7.439958 2.422426 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.970006 0.000000 3 F 8.758168 5.440953 0.000000 4 O 4.658590 4.275627 4.805457 0.000000 5 N 5.458790 3.913022 5.653063 2.897601 0.000000 6 N 5.963259 5.235689 6.292377 3.196072 1.360650 7 N 7.643965 5.345658 5.769672 4.588172 2.195836 8 N 2.563292 5.328880 7.434433 2.790329 4.468822 9 N 9.362375 12.788534 13.165585 9.052839 10.330822 10 C 7.240729 5.888233 6.305536 4.185310 2.097297 11 C 6.606779 4.031969 5.324185 3.866663 1.348352 12 C 4.089229 3.054619 5.864240 2.436947 1.456851 13 C 4.051914 2.904343 4.900701 1.417877 2.530275 14 C 2.859392 3.030788 5.911213 2.457787 3.876829 15 C 3.734240 3.791664 5.636816 3.017716 5.113103 16 C 1.749122 4.280668 7.190952 2.947859 4.309346 17 C 1.724667 6.407759 9.561752 4.999480 5.971283 18 C 2.553609 6.426810 8.808111 4.102296 5.427840 19 C 8.208391 11.676661 12.272960 8.024029 9.331767 20 C 3.997019 7.719507 9.501401 4.784121 6.168602 21 C 4.714105 8.818013 10.858562 6.101998 7.153340 22 C 6.089703 10.048206 11.653932 6.994048 8.082089 23 C 6.784878 10.317296 11.236297 6.809971 8.156616 24 C 6.315824 9.401627 9.930892 5.659251 7.307872 25 C 4.999946 8.076691 8.994360 4.519642 6.270732 26 C 5.296428 2.384685 3.640209 2.372714 3.050581 27 C 6.455189 3.634101 2.357019 2.658459 3.702752 28 C 7.624149 4.079017 1.361938 4.041461 4.716493 29 C 7.885102 3.624556 2.361986 4.964324 5.193669 30 C 6.972995 2.347710 3.619810 4.816339 4.747733 31 C 5.652914 1.367163 4.074168 3.704196 3.712862 32 H 8.029495 6.963733 6.971488 4.924856 3.137996 33 H 6.790728 3.413364 5.105358 4.331727 2.139097 34 H 4.124199 4.822722 5.736865 0.976582 3.326898 35 H 2.839035 2.325354 6.282207 3.370032 4.117425 36 H 2.453005 7.314341 10.639003 6.059716 6.884041 37 H 4.438157 8.830807 11.390738 6.597777 7.381220 38 H 6.781521 10.909280 12.699561 8.008919 8.918822 39 H 7.138624 9.836356 9.766281 5.850438 7.648316 40 H 4.949089 7.455368 7.988981 3.686065 5.785381 41 H 6.591455 4.525317 2.587651 2.258892 3.822258 42 H 8.917434 4.508481 2.605165 6.006161 6.160813 43 H 7.417400 2.555571 4.516898 5.785558 5.472862 44 H 4.126492 2.372239 6.214068 3.376596 2.075669 45 H 3.502290 3.895568 6.789074 2.718992 2.047924 46 H 4.233153 4.648378 5.505343 2.714127 5.285178 47 H 3.475286 4.357885 6.618165 3.996449 6.001775 48 H 4.625207 3.426024 4.937534 3.420439 5.309620 6 7 8 9 10 6 N 0.000000 7 N 2.259876 0.000000 8 N 4.577490 6.544200 0.000000 9 N 9.392255 11.502573 7.643496 0.000000 10 C 1.321674 1.361906 5.873483 10.208492 0.000000 11 C 2.208449 1.324583 5.756136 11.525764 2.098700 12 C 2.455613 3.618389 3.430060 10.144046 3.497394 13 C 3.373677 4.467591 3.008521 10.070492 4.371047 14 C 4.681049 5.945331 2.487914 10.072979 5.802557 15 C 5.861945 7.022870 3.190080 10.390339 6.913604 16 C 4.788168 6.486922 1.303169 8.903912 6.060664 17 C 6.093969 8.091292 2.309323 7.761615 7.409309 18 C 5.361085 7.471122 1.384340 6.866048 6.669849 19 C 8.459538 10.620026 6.504095 1.156831 9.354882 20 C 5.788297 8.013807 2.472149 5.393009 7.020833 21 C 6.674843 8.925719 3.743003 4.829627 7.864230 22 C 7.423979 9.679344 4.890800 3.507153 8.513264 23 C 7.396714 9.611845 5.107524 2.585316 8.402665 24 C 6.604245 8.768788 4.268033 3.505615 7.614510 25 C 5.755383 7.935428 2.885768 4.829754 6.887807 26 C 4.101259 4.434236 4.464184 11.401436 4.742527 27 C 4.491051 4.577039 5.212055 11.551234 4.897258 28 C 5.567938 5.154685 6.556343 12.858040 5.739961 29 C 6.253161 5.593982 7.244416 13.963511 6.395864 30 C 5.979814 5.471880 6.731656 13.850844 6.276774 31 C 4.970188 4.908543 5.411665 12.638590 5.496147 32 H 2.101563 2.154527 6.507387 9.962539 1.079589 33 H 3.237660 2.146879 6.233446 12.447027 3.154678 34 H 3.403093 5.154607 1.938817 8.201119 4.546273 35 H 5.117189 6.143882 3.323337 10.961548 6.175732 36 H 6.946746 8.965603 3.351925 7.718272 8.244996 37 H 7.003270 9.211836 4.082273 5.630215 8.211923 38 H 8.232592 10.474444 5.845280 3.493151 9.289619 39 H 6.889950 8.946644 4.905099 3.490465 7.791181 40 H 5.369536 7.437061 2.543899 5.638661 6.479346 41 H 4.297069 4.662039 4.953395 10.738815 4.723755 42 H 7.197342 6.320126 8.313652 14.958565 7.219232 43 H 6.765746 6.125143 7.494874 14.769722 7.029250 44 H 3.260841 3.963771 4.118928 11.060197 4.123302 45 H 2.523844 4.191859 2.822418 9.314418 3.756122 46 H 5.821851 7.113136 3.019708 9.673960 6.863439 47 H 6.745183 7.992648 3.480596 10.564921 7.856867 48 H 6.199620 7.028131 4.197491 11.356268 7.112340 11 12 13 14 15 11 C 0.000000 12 C 2.538000 0.000000 13 C 3.414800 1.562061 0.000000 14 C 4.821306 2.551366 1.575095 0.000000 15 C 5.942119 3.942291 2.590206 1.542492 0.000000 16 C 5.492411 2.990700 2.541617 1.510802 2.494802 17 C 7.259587 4.816505 4.845499 3.930468 4.695785 18 C 6.761048 4.440357 4.309792 3.687359 4.370726 19 C 10.560915 9.070147 8.992012 8.947952 9.295753 20 C 7.510797 5.439897 5.331093 4.953210 5.504225 21 C 8.492711 6.478512 6.574518 6.167418 6.796546 22 C 9.395865 7.569610 7.647158 7.368001 7.914436 23 C 9.430055 7.777465 7.691475 7.571436 7.967166 24 C 8.555868 6.938318 6.662700 6.625582 6.903911 25 C 7.558567 5.732233 5.403901 5.261900 5.592446 26 C 3.342760 2.540089 1.532706 2.557522 3.015520 27 C 3.784663 3.608358 2.544309 3.645924 3.699137 28 C 4.447244 4.750465 3.815990 4.789121 4.674876 29 C 4.748016 5.124692 4.369567 5.152473 5.100823 30 C 4.395906 4.435734 3.864757 4.447545 4.625792 31 C 3.694188 3.148381 2.576304 3.151315 3.609188 32 H 3.141090 4.482923 5.304510 6.716691 7.786767 33 H 1.078602 2.875527 3.600947 4.880379 5.930878 34 H 4.482177 2.708592 1.945849 2.481779 3.098005 35 H 4.907936 2.725320 2.170052 1.090828 2.152486 36 H 8.166875 5.766056 5.899790 4.963282 5.692788 37 H 8.710716 6.619034 6.860583 6.333407 7.073634 38 H 10.222183 8.422715 8.603172 8.295040 8.889512 39 H 8.823302 7.399876 7.004990 7.099069 7.242953 40 H 7.020837 5.253309 4.696336 4.643757 4.826484 41 H 4.082634 3.845540 2.737778 3.887890 3.871461 42 H 5.579475 6.171687 5.451417 6.200759 6.059442 43 H 5.031859 5.117411 4.712763 5.120233 5.325944 44 H 2.735260 1.089115 2.195232 2.806158 4.225540 45 H 3.310887 1.088399 2.179320 2.738595 4.202362 46 H 6.172800 4.281329 2.836957 2.184337 1.090979 47 H 6.875331 4.720079 3.533113 2.171960 1.091732 48 H 5.915921 4.258195 2.853296 2.182498 1.091007 16 17 18 19 20 16 C 0.000000 17 C 2.442568 0.000000 18 C 2.237380 1.370949 0.000000 19 C 7.756667 6.618195 5.709234 0.000000 20 C 3.607091 2.538305 1.473127 4.236181 0.000000 21 C 4.734941 3.032151 2.507160 3.720405 1.404827 22 C 5.992852 4.410725 3.780612 2.454158 2.428477 23 C 6.344507 5.214762 4.280756 1.428487 2.807695 24 C 5.559544 4.950498 3.773088 2.453786 2.428544 25 C 4.174692 3.769766 2.494503 3.721346 1.403986 26 C 3.892269 6.284440 5.798429 10.351818 6.810861 27 C 4.895816 7.268239 6.584950 10.567318 7.402642 28 C 6.147654 8.559198 7.933685 11.895217 8.777140 29 C 6.612490 9.036748 8.597079 12.961325 9.591978 30 C 5.911385 8.273531 8.017949 12.796910 9.151643 31 C 4.572911 6.914366 6.670504 11.563728 7.829595 32 H 6.854253 8.014000 7.193772 9.198246 7.343191 33 H 5.761075 7.669896 7.296871 11.452874 8.189758 34 H 2.437626 4.200934 3.192225 7.144644 3.809987 35 H 2.117107 4.265788 4.338055 9.822569 5.712631 36 H 3.498570 1.078109 2.213818 6.614193 2.942664 37 H 4.842092 2.745469 2.732648 4.582237 2.163155 38 H 6.876769 5.069694 4.650510 2.677792 3.408634 39 H 6.198345 5.886956 4.639728 2.677277 3.408828 40 H 3.801000 4.044491 2.697903 4.590654 2.153091 41 H 4.910714 7.161153 6.302254 9.797910 6.932450 42 H 7.674110 10.101160 9.669797 13.972533 10.657571 43 H 6.559151 8.840511 8.724810 13.697456 9.933978 44 H 3.383932 5.145142 5.040660 9.968740 6.182229 45 H 2.578441 3.959250 3.597772 8.227958 4.560456 46 H 2.786291 4.826453 4.221659 8.616739 5.120528 47 H 2.697496 4.499911 4.412523 9.461448 5.601543 48 H 3.448413 5.727092 5.426297 10.277349 6.552681 21 22 23 24 25 21 C 0.000000 22 C 1.385991 0.000000 23 C 2.414500 1.403921 0.000000 24 C 2.790228 2.427583 1.402714 0.000000 25 C 2.415441 2.790643 2.414826 1.387348 0.000000 26 C 8.085205 9.130623 9.091209 7.982089 6.768139 27 C 8.734975 9.645575 9.406009 8.184803 7.097824 28 C 10.114436 11.024335 10.758284 9.513399 8.451016 29 C 10.896247 11.905196 11.762304 10.568497 9.424898 30 C 10.392488 11.502503 11.522284 10.421285 9.187329 31 C 9.043695 10.178146 10.260749 9.213003 7.947148 32 H 8.089961 8.579987 8.380887 7.655752 7.109169 33 H 9.205833 10.190274 10.273007 9.374316 8.298784 34 H 5.138665 6.037589 5.891750 4.776878 3.582985 35 H 6.815091 8.087790 8.422546 7.565113 6.187944 36 H 2.935773 4.257102 5.282735 5.293450 4.296020 37 H 1.082723 2.130202 3.389047 3.872742 3.402689 38 H 2.144939 1.082624 2.159124 3.408971 3.873246 39 H 3.872979 3.409124 2.157869 1.082753 2.146384 40 H 3.396726 3.872300 3.393841 2.139406 1.081665 41 H 8.279949 9.076092 8.707163 7.436825 6.451462 42 H 11.969468 12.966727 12.793694 11.578587 10.457348 43 H 11.131153 12.293301 12.394026 11.336364 10.069271 44 H 7.144503 8.315184 8.645092 7.872251 6.626311 45 H 5.496942 6.606363 6.918715 6.202734 5.007322 46 H 6.478344 7.468187 7.351145 6.192487 4.961139 47 H 6.800674 7.958978 8.117984 7.151268 5.838022 48 H 7.859277 8.965132 8.970601 7.857239 6.573008 26 27 28 29 30 26 C 0.000000 27 C 1.398813 0.000000 28 C 2.408846 1.384048 0.000000 29 C 2.836942 2.433318 1.383955 0.000000 30 C 2.450373 2.787867 2.376388 1.392380 0.000000 31 C 1.396150 2.376754 2.712279 2.395394 1.384520 32 H 5.720421 5.743611 6.560367 7.299835 7.281594 33 H 3.165886 3.699693 4.112543 4.110354 3.623221 34 H 3.209863 3.612784 4.993995 5.889820 5.653792 35 H 2.794285 4.078144 5.037993 5.108355 4.152017 36 H 7.334626 8.341247 9.627438 10.074828 9.266950 37 H 8.386898 9.178273 10.546815 11.217827 10.590138 38 H 10.105174 10.665600 12.047595 12.900658 12.452521 39 H 8.203863 8.222688 9.495646 10.639970 10.633923 40 H 5.954193 6.168535 7.496832 8.516451 8.369302 41 H 2.150736 1.080244 2.142647 3.403365 3.867915 42 H 3.918884 3.408659 2.149462 1.082113 2.163959 43 H 3.415684 3.869823 3.372593 2.162286 1.082460 44 H 2.781079 4.034291 4.980731 5.057074 4.122565 45 H 3.477939 4.499456 5.727393 6.170935 5.472812 46 H 3.351483 3.694188 4.750366 5.438682 5.210569 47 H 4.020774 4.761543 5.658835 5.963539 5.388960 48 H 2.682746 3.238158 3.956001 4.239064 3.822514 31 32 33 34 35 31 C 0.000000 32 H 6.537854 0.000000 33 H 3.111427 4.167423 0.000000 34 H 4.457304 5.194843 5.031720 0.000000 35 H 2.877747 7.159432 4.771962 3.482658 0.000000 36 H 7.909125 8.798333 8.584874 5.241587 5.204536 37 H 9.216380 8.493782 9.366640 5.662665 6.828076 38 H 11.111246 9.309427 11.024500 7.056408 8.951937 39 H 9.503522 7.757327 9.660610 5.063915 8.102062 40 H 7.189306 6.771001 7.716642 2.807764 5.653747 41 H 3.365904 5.434341 4.262475 3.169658 4.554703 42 H 3.387627 8.079907 4.878279 6.940229 6.114583 43 H 2.136487 8.051796 4.122019 6.577065 4.623100 44 H 2.871579 5.155441 2.712962 3.677833 2.533551 45 H 4.144396 4.603253 3.807193 2.592184 3.011345 46 H 4.246309 7.637157 6.307165 2.700203 3.066242 47 H 4.415016 8.729034 6.832114 3.906138 2.496884 48 H 3.040992 8.029642 5.742023 3.771364 2.478208 36 37 38 39 40 36 H 0.000000 37 H 2.316889 0.000000 38 H 4.713043 2.451074 0.000000 39 H 6.304927 4.955470 4.304451 0.000000 40 H 4.770792 4.300286 4.954909 2.465744 0.000000 41 H 8.235277 8.832262 10.116935 7.375232 5.480115 42 H 11.135693 12.298056 13.968041 11.607872 9.527949 43 H 9.785658 11.247787 13.213520 11.599606 9.290678 44 H 6.026537 7.145078 9.115681 8.392880 6.191816 45 H 4.856814 5.588070 7.417050 6.774743 4.699507 46 H 5.835487 6.912135 8.489918 6.415917 4.087899 47 H 5.389101 6.985709 8.884346 7.567248 5.187133 48 H 6.720415 8.137516 9.950390 8.121244 5.742322 41 42 43 44 45 41 H 0.000000 42 H 4.287147 0.000000 43 H 4.950001 2.519253 0.000000 44 H 4.511517 6.057741 4.602969 0.000000 45 H 4.569061 7.229273 6.129808 1.765432 0.000000 46 H 3.562757 6.385302 6.032297 4.796632 4.462158 47 H 4.952294 6.872272 5.952639 4.886463 4.837722 48 H 3.624596 5.130949 4.500576 4.413074 4.754631 46 47 48 46 H 0.000000 47 H 1.770555 0.000000 48 H 1.772632 1.766833 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): 0.2254628 0.0707423 0.0649257 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 3101.2328268027 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-74903.chk" B after Tr= -0.010042 0.001474 -0.001229 Rot= 1.000000 -0.000016 -0.000081 0.000238 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= 41136627. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1657. Iteration 1 A*A^-1 deviation from orthogonality is 2.99D-15 for 1736 1445. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1657. Iteration 1 A^-1*A deviation from orthogonality is 1.79D-15 for 2938 2795. Error on total polarization charges = 0.02221 SCF Done: E(RB3LYP) = -1795.82700877 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 0.000104250 0.000136221 0.000108556 2 9 -0.000011670 0.000042872 -0.000013206 3 9 -0.000085558 0.000031279 0.000052909 4 8 -0.000062467 -0.000031775 0.000027704 5 7 -0.000026909 -0.000151547 0.000005650 6 7 0.000028430 0.000062279 -0.000135588 7 7 -0.000067639 -0.000095019 0.000024201 8 7 0.000120897 -0.000000221 -0.000007154 9 7 0.000027901 0.000053183 0.000109174 10 6 0.000162984 0.000051516 0.000114489 11 6 -0.000019349 0.000150563 -0.000045685 12 6 0.000005388 0.000179121 0.000059578 13 6 0.000125159 -0.000103718 0.000117737 14 6 -0.000098243 -0.000076305 -0.000006287 15 6 0.000022812 0.000018693 -0.000033137 16 6 -0.000141704 -0.000078896 -0.000016559 17 6 -0.000053153 -0.000113594 0.000025184 18 6 -0.000043816 0.000115729 -0.000028482 19 6 -0.000067800 -0.000097565 -0.000250367 20 6 -0.000046791 0.000040479 -0.000005011 21 6 -0.000030909 -0.000029741 0.000128538 22 6 -0.000130439 0.000079935 0.000055570 23 6 0.000038255 0.000044388 0.000051579 24 6 0.000059953 -0.000008878 -0.000080991 25 6 0.000137931 -0.000043705 -0.000025151 26 6 0.000077268 0.000043771 -0.000002965 27 6 -0.000048163 0.000004697 0.000031033 28 6 0.000154503 -0.000055702 -0.000122148 29 6 -0.000098348 0.000040602 0.000079099 30 6 0.000001511 0.000016023 -0.000021473 31 6 0.000012171 -0.000062412 -0.000096888 32 1 0.000001943 -0.000004878 0.000010200 33 1 -0.000005152 -0.000035542 0.000018303 34 1 -0.000028617 0.000044448 -0.000095114 35 1 0.000016104 -0.000118775 0.000026499 36 1 -0.000022459 -0.000000831 -0.000001552 37 1 0.000015968 -0.000044391 0.000026481 38 1 -0.000039764 0.000015934 0.000009227 39 1 0.000014241 -0.000002313 -0.000041144 40 1 0.000023220 -0.000021200 0.000015950 41 1 -0.000009462 -0.000004062 0.000004885 42 1 0.000005762 -0.000000777 -0.000011584 43 1 0.000007022 -0.000001442 -0.000003667 44 1 0.000013403 -0.000065400 0.000021251 45 1 -0.000061144 0.000029372 -0.000051195 46 1 -0.000004289 0.000003017 0.000007630 47 1 0.000028265 0.000037364 -0.000001324 48 1 -0.000001498 0.000007203 -0.000034754 ------------------------------------------------------------------- Cartesian Forces: Max 0.000250367 RMS 0.000068348 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000179996 RMS 0.000044751 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= -1.53D-05 DEPred=-1.58D-05 R= 9.63D-01 TightC=F SS= 1.41D+00 RLast= 3.77D-02 DXNew= 7.1352D-01 1.1312D-01 Trust test= 9.63D-01 RLast= 3.77D-02 DXMaxT set to 4.24D-01 ITU= 1 0 1 0 -1 1 0 Eigenvalues --- 0.00229 0.00250 0.00400 0.00651 0.00752 Eigenvalues --- 0.00940 0.01069 0.01248 0.01460 0.01559 Eigenvalues --- 0.01667 0.01761 0.01767 0.01917 0.01973 Eigenvalues --- 0.02054 0.02058 0.02116 0.02122 0.02141 Eigenvalues --- 0.02157 0.02158 0.02161 0.02182 0.02188 Eigenvalues --- 0.02195 0.02199 0.02228 0.02236 0.02251 Eigenvalues --- 0.02268 0.02284 0.02301 0.02423 0.02435 Eigenvalues --- 0.02490 0.02759 0.02972 0.04331 0.04463 Eigenvalues --- 0.04976 0.05367 0.05430 0.05467 0.05589 Eigenvalues --- 0.05945 0.06772 0.07991 0.09697 0.12817 Eigenvalues --- 0.15652 0.15902 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16016 0.16091 0.16315 0.17785 Eigenvalues --- 0.18107 0.19244 0.20638 0.21887 0.22015 Eigenvalues --- 0.22366 0.22814 0.23102 0.23586 0.23704 Eigenvalues --- 0.24077 0.24103 0.24590 0.24924 0.24990 Eigenvalues --- 0.24999 0.25000 0.25049 0.25269 0.25582 Eigenvalues --- 0.26527 0.26976 0.28318 0.28769 0.29308 Eigenvalues --- 0.29525 0.31572 0.32463 0.34574 0.34672 Eigenvalues --- 0.34748 0.34802 0.34956 0.35082 0.35331 Eigenvalues --- 0.35590 0.35636 0.35646 0.35676 0.35724 Eigenvalues --- 0.35780 0.35921 0.36131 0.36153 0.36245 Eigenvalues --- 0.37246 0.37405 0.40972 0.41467 0.42090 Eigenvalues --- 0.42174 0.42764 0.43245 0.45168 0.45793 Eigenvalues --- 0.46275 0.46419 0.46474 0.46798 0.46956 Eigenvalues --- 0.47844 0.48163 0.48219 0.49130 0.50651 Eigenvalues --- 0.51016 0.51614 0.53164 0.54032 0.58892 Eigenvalues --- 0.62649 0.64261 1.30352 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 1 RFO step: Lambda=-8.42150088D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.50503 -0.25658 0.05384 -0.11160 -0.06766 RFO-DIIS coefs: -0.09111 -0.03192 Iteration 1 RMS(Cart)= 0.00850000 RMS(Int)= 0.00001377 Iteration 2 RMS(Cart)= 0.00002817 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 3.30536 0.00001 -0.00082 0.00041 -0.00041 3.30495 R2 3.25915 -0.00004 0.00010 -0.00008 0.00002 3.25917 R3 2.58356 0.00001 0.00002 0.00011 0.00014 2.58370 R4 2.57369 -0.00010 0.00041 -0.00070 -0.00029 2.57340 R5 2.67940 -0.00010 0.00014 -0.00066 -0.00052 2.67888 R6 1.84547 -0.00010 0.00026 -0.00051 -0.00026 1.84521 R7 2.57126 0.00004 -0.00018 0.00025 0.00007 2.57133 R8 2.54802 0.00004 -0.00004 0.00019 0.00015 2.54816 R9 2.75305 0.00005 -0.00023 -0.00009 -0.00032 2.75273 R10 2.49760 0.00001 0.00011 0.00001 0.00012 2.49772 R11 2.57363 0.00001 -0.00021 0.00004 -0.00017 2.57346 R12 2.50310 0.00002 -0.00010 0.00003 -0.00008 2.50302 R13 2.46263 0.00004 0.00022 -0.00006 0.00016 2.46279 R14 2.61602 0.00003 -0.00011 0.00009 -0.00002 2.61601 R15 2.18609 0.00006 -0.00014 0.00002 -0.00012 2.18598 R16 2.04013 0.00001 -0.00001 0.00007 0.00006 2.04018 R17 2.03826 -0.00002 0.00010 -0.00004 0.00006 2.03832 R18 2.95187 0.00011 -0.00048 0.00061 0.00013 2.95200 R19 2.05813 -0.00005 0.00026 -0.00022 0.00004 2.05817 R20 2.05678 -0.00005 0.00025 -0.00018 0.00007 2.05685 R21 2.97650 0.00011 -0.00040 0.00042 0.00003 2.97652 R22 2.89639 0.00012 -0.00036 0.00063 0.00027 2.89666 R23 2.91489 -0.00002 0.00012 -0.00015 -0.00003 2.91486 R24 2.85500 0.00006 -0.00007 0.00024 0.00017 2.85517 R25 2.06137 -0.00009 0.00019 -0.00024 -0.00005 2.06131 R26 2.06165 -0.00000 0.00001 -0.00003 -0.00002 2.06164 R27 2.06307 -0.00004 0.00013 -0.00016 -0.00003 2.06304 R28 2.06170 0.00004 -0.00006 0.00016 0.00010 2.06180 R29 2.59072 0.00001 0.00010 -0.00001 0.00009 2.59081 R30 2.03733 0.00001 -0.00005 0.00005 0.00000 2.03733 R31 2.78381 0.00000 0.00001 -0.00001 -0.00000 2.78380 R32 2.69945 -0.00009 0.00031 -0.00025 0.00006 2.69951 R33 2.65474 0.00011 -0.00022 0.00027 0.00005 2.65479 R34 2.65315 0.00015 -0.00037 0.00041 0.00005 2.65320 R35 2.61914 -0.00010 0.00008 -0.00029 -0.00022 2.61893 R36 2.04605 -0.00002 0.00003 -0.00004 -0.00000 2.04604 R37 2.65303 0.00015 -0.00032 0.00043 0.00012 2.65314 R38 2.04586 0.00002 -0.00001 0.00008 0.00007 2.04593 R39 2.65075 0.00005 -0.00022 0.00015 -0.00007 2.65067 R40 2.62171 -0.00009 0.00017 -0.00027 -0.00011 2.62160 R41 2.04611 0.00003 -0.00003 0.00012 0.00009 2.04619 R42 2.04405 -0.00001 0.00001 -0.00004 -0.00002 2.04403 R43 2.64337 -0.00001 -0.00008 0.00000 -0.00007 2.64330 R44 2.63834 0.00007 0.00004 0.00014 0.00019 2.63853 R45 2.61547 0.00005 -0.00010 0.00022 0.00012 2.61560 R46 2.04136 -0.00000 -0.00001 -0.00002 -0.00003 2.04133 R47 2.61530 0.00004 -0.00023 0.00019 -0.00005 2.61525 R48 2.63122 -0.00007 0.00030 -0.00025 0.00005 2.63126 R49 2.04490 0.00001 -0.00008 0.00006 -0.00002 2.04488 R50 2.61636 -0.00002 -0.00007 -0.00005 -0.00012 2.61625 R51 2.04555 -0.00001 0.00004 -0.00001 0.00003 2.04558 A1 1.55956 0.00005 0.00006 0.00022 0.00027 1.55984 A2 1.87225 -0.00008 0.00057 -0.00081 -0.00024 1.87201 A3 1.90622 -0.00007 0.00033 -0.00073 -0.00040 1.90582 A4 2.11608 0.00008 0.00054 0.00037 0.00091 2.11699 A5 2.26087 -0.00002 -0.00087 0.00035 -0.00052 2.26035 A6 1.79523 0.00012 -0.00067 0.00133 0.00066 1.79589 A7 1.79304 0.00010 -0.00048 0.00109 0.00062 1.79365 A8 1.96664 -0.00005 0.00023 -0.00023 0.00001 1.96665 A9 2.00223 -0.00012 0.00072 -0.00148 -0.00076 2.00147 A10 2.12599 0.00005 -0.00041 0.00071 0.00030 2.12629 A11 2.15494 0.00007 -0.00030 0.00077 0.00046 2.15540 A12 1.92805 -0.00002 0.00010 -0.00021 -0.00011 1.92793 A13 2.15091 -0.00002 0.00048 -0.00040 0.00008 2.15099 A14 2.20416 0.00004 -0.00057 0.00061 0.00005 2.20421 A15 1.98694 0.00001 0.00045 -0.00014 0.00031 1.98725 A16 1.89132 0.00002 -0.00096 0.00055 -0.00042 1.89091 A17 1.85427 0.00003 0.00016 0.00053 0.00069 1.85496 A18 1.92898 -0.00001 -0.00012 -0.00041 -0.00054 1.92844 A19 1.90794 -0.00002 0.00002 0.00007 0.00008 1.90802 A20 1.89088 -0.00002 0.00048 -0.00059 -0.00011 1.89078 A21 1.91345 0.00003 -0.00018 0.00059 0.00040 1.91385 A22 1.92505 -0.00006 0.00088 -0.00108 -0.00020 1.92485 A23 1.86737 -0.00000 -0.00042 -0.00002 -0.00044 1.86693 A24 1.89950 0.00005 -0.00024 0.00066 0.00042 1.89992 A25 1.92545 -0.00002 0.00001 -0.00004 -0.00003 1.92542 A26 1.93299 0.00001 -0.00005 -0.00012 -0.00017 1.93283 A27 1.96115 -0.00010 0.00053 -0.00097 -0.00045 1.96070 A28 1.93524 -0.00001 0.00059 -0.00007 0.00052 1.93576 A29 1.87775 0.00007 -0.00077 0.00075 -0.00002 1.87773 A30 1.91260 0.00010 -0.00064 0.00079 0.00014 1.91274 A31 1.89250 -0.00002 0.00017 -0.00036 -0.00019 1.89231 A32 1.88214 -0.00004 0.00010 -0.00011 -0.00001 1.88213 A33 1.93594 -0.00000 -0.00020 -0.00016 -0.00036 1.93557 A34 1.91807 -0.00002 0.00025 -0.00011 0.00014 1.91821 A35 1.93336 0.00001 0.00011 0.00006 0.00017 1.93352 A36 1.89231 0.00001 -0.00010 0.00013 0.00004 1.89235 A37 1.89649 0.00000 -0.00018 0.00005 -0.00013 1.89636 A38 1.88645 0.00000 0.00012 0.00005 0.00016 1.88662 A39 1.97975 -0.00002 -0.00000 -0.00011 -0.00012 1.97963 A40 2.13679 0.00005 0.00070 0.00000 0.00070 2.13748 A41 2.16637 -0.00003 -0.00070 0.00017 -0.00054 2.16582 A42 1.93104 -0.00006 0.00011 -0.00041 -0.00030 1.93075 A43 2.10095 0.00001 -0.00026 0.00021 -0.00005 2.10090 A44 2.25098 0.00005 0.00014 0.00025 0.00039 2.25137 A45 1.98772 0.00007 -0.00039 0.00051 0.00012 1.98783 A46 2.09035 -0.00004 0.00011 -0.00030 -0.00019 2.09017 A47 2.20501 -0.00003 0.00028 -0.00023 0.00005 2.20507 A48 2.11480 -0.00001 0.00015 -0.00006 0.00009 2.11489 A49 2.09803 -0.00003 0.00017 -0.00021 -0.00004 2.09799 A50 2.07035 0.00004 -0.00032 0.00027 -0.00005 2.07030 A51 2.11105 -0.00003 0.00020 -0.00019 0.00000 2.11106 A52 2.09910 0.00006 -0.00014 0.00038 0.00024 2.09934 A53 2.07293 -0.00003 -0.00006 -0.00018 -0.00024 2.07269 A54 2.09203 -0.00004 0.00025 -0.00018 0.00008 2.09211 A55 2.09717 -0.00003 0.00017 -0.00019 -0.00003 2.09714 A56 2.09395 0.00006 -0.00042 0.00037 -0.00005 2.09390 A57 2.09608 -0.00001 0.00021 -0.00009 0.00012 2.09620 A58 2.09703 -0.00008 0.00033 -0.00035 -0.00001 2.09701 A59 2.09008 0.00009 -0.00055 0.00044 -0.00011 2.08997 A60 2.09232 -0.00006 0.00039 -0.00031 0.00007 2.09239 A61 2.09350 0.00006 -0.00043 0.00038 -0.00005 2.09345 A62 2.09737 -0.00000 0.00004 -0.00006 -0.00002 2.09735 A63 2.11051 0.00000 0.00003 -0.00003 0.00000 2.11051 A64 2.08529 0.00003 -0.00012 0.00020 0.00009 2.08537 A65 2.08736 -0.00003 0.00009 -0.00017 -0.00009 2.08728 A66 2.10078 -0.00003 -0.00014 0.00008 -0.00007 2.10071 A67 2.14898 0.00008 -0.00010 0.00017 0.00006 2.14905 A68 2.03338 -0.00005 0.00024 -0.00023 0.00001 2.03339 A69 2.09268 0.00002 -0.00029 0.00023 -0.00007 2.09261 A70 2.09096 -0.00002 0.00004 -0.00024 -0.00020 2.09076 A71 2.09954 -0.00000 0.00026 0.00001 0.00027 2.09981 A72 2.06405 0.00002 -0.00014 0.00024 0.00010 2.06415 A73 2.07124 0.00001 -0.00021 0.00010 -0.00011 2.07113 A74 2.14789 -0.00003 0.00036 -0.00034 0.00001 2.14791 A75 2.05474 0.00003 -0.00020 0.00027 0.00007 2.05481 A76 2.10844 -0.00002 0.00013 -0.00032 -0.00019 2.10826 A77 2.12000 -0.00001 0.00006 0.00005 0.00012 2.12011 A78 2.08082 -0.00001 0.00004 -0.00012 -0.00008 2.08074 A79 2.11670 -0.00000 0.00007 0.00007 0.00015 2.11684 A80 2.08566 0.00001 -0.00011 0.00005 -0.00006 2.08560 A81 2.08221 0.00003 -0.00007 0.00009 0.00002 2.08223 A82 2.04412 -0.00006 0.00022 -0.00030 -0.00008 2.04404 A83 2.15685 0.00004 -0.00015 0.00020 0.00006 2.15691 A84 3.14342 -0.00018 0.00190 -0.01070 -0.00879 3.13463 A85 3.14413 -0.00013 0.00088 -0.00659 -0.00570 3.13843 D1 0.00153 -0.00009 0.00099 -0.00432 -0.00333 -0.00181 D2 3.11828 -0.00006 0.00006 -0.00171 -0.00165 3.11664 D3 0.00500 0.00009 -0.00100 0.00428 0.00328 0.00827 D4 -3.11608 0.00003 -0.00081 0.00180 0.00099 -3.11509 D5 1.31941 0.00003 0.00466 -0.00235 0.00231 1.32172 D6 -0.77195 -0.00000 0.00452 -0.00286 0.00166 -0.77029 D7 -2.87567 0.00002 0.00432 -0.00208 0.00224 -2.87343 D8 -0.00374 0.00001 -0.00029 0.00012 -0.00017 -0.00390 D9 -3.14068 0.00002 0.00150 0.00061 0.00212 -3.13856 D10 0.00344 0.00000 0.00020 0.00013 0.00034 0.00377 D11 -3.12666 -0.00000 -0.00035 -0.00027 -0.00062 -3.12728 D12 3.13987 -0.00002 -0.00179 -0.00040 -0.00219 3.13768 D13 0.00978 -0.00002 -0.00234 -0.00081 -0.00315 0.00663 D14 -1.62513 0.00002 0.00352 0.00029 0.00380 -1.62133 D15 2.50421 0.00001 0.00408 0.00051 0.00459 2.50880 D16 0.47556 0.00002 0.00391 0.00065 0.00457 0.48012 D17 1.52216 0.00004 0.00571 0.00088 0.00660 1.52875 D18 -0.63169 0.00003 0.00628 0.00110 0.00739 -0.62430 D19 -2.66034 0.00004 0.00611 0.00125 0.00736 -2.65298 D20 0.00295 -0.00002 0.00029 -0.00035 -0.00006 0.00290 D21 3.13724 -0.00000 0.00020 -0.00024 -0.00004 3.13720 D22 -0.00099 0.00002 -0.00018 0.00043 0.00025 -0.00074 D23 -3.13514 0.00000 -0.00008 0.00032 0.00024 -3.13490 D24 -0.00152 -0.00001 -0.00002 -0.00032 -0.00034 -0.00186 D25 3.12815 -0.00001 0.00056 0.00009 0.00065 3.12880 D26 -0.00764 0.00007 -0.00070 0.00313 0.00243 -0.00521 D27 -3.12391 0.00003 0.00023 0.00047 0.00069 -3.12322 D28 0.01175 0.00000 -0.00010 0.00028 0.00018 0.01193 D29 3.13913 -0.00002 0.00019 -0.00133 -0.00114 3.13799 D30 0.95146 0.00001 0.00084 0.00243 0.00327 0.95473 D31 3.05838 -0.00001 0.00166 0.00187 0.00353 3.06191 D32 -1.10068 0.00001 0.00145 0.00212 0.00357 -1.09711 D33 3.08469 0.00003 -0.00019 0.00273 0.00254 3.08723 D34 -1.09158 0.00001 0.00063 0.00217 0.00280 -1.08877 D35 1.03255 0.00003 0.00042 0.00242 0.00285 1.03539 D36 -1.11879 -0.00001 0.00033 0.00180 0.00213 -1.11665 D37 0.98813 -0.00004 0.00115 0.00124 0.00239 0.99053 D38 3.11225 -0.00001 0.00095 0.00149 0.00244 3.11469 D39 -1.09443 -0.00001 0.00284 -0.00088 0.00196 -1.09247 D40 1.05264 0.00004 0.00281 -0.00061 0.00220 1.05484 D41 3.10692 0.00003 0.00280 -0.00034 0.00247 3.10939 D42 3.08899 -0.00004 0.00268 -0.00136 0.00132 3.09031 D43 -1.04713 0.00002 0.00265 -0.00109 0.00157 -1.04557 D44 1.00715 0.00000 0.00265 -0.00081 0.00183 1.00898 D45 0.96947 -0.00004 0.00285 -0.00166 0.00119 0.97065 D46 3.11653 0.00001 0.00282 -0.00139 0.00144 3.11796 D47 -1.11237 -0.00000 0.00282 -0.00112 0.00170 -1.11067 D48 -0.01552 -0.00002 0.00301 -0.00138 0.00163 -0.01389 D49 3.13650 -0.00003 0.00424 -0.00319 0.00105 3.13755 D50 2.06485 0.00000 0.00255 -0.00071 0.00184 2.06669 D51 -1.06632 -0.00001 0.00377 -0.00251 0.00126 -1.06506 D52 -2.11417 0.00005 0.00222 0.00001 0.00224 -2.11194 D53 1.03785 0.00003 0.00345 -0.00179 0.00166 1.03950 D54 1.03334 0.00000 -0.00093 0.00119 0.00025 1.03359 D55 3.12559 -0.00000 -0.00102 0.00117 0.00016 3.12575 D56 -1.07425 -0.00001 -0.00064 0.00120 0.00055 -1.07369 D57 -1.12639 0.00001 -0.00159 0.00139 -0.00021 -1.12660 D58 0.96586 0.00000 -0.00168 0.00137 -0.00030 0.96556 D59 3.04921 -0.00000 -0.00130 0.00140 0.00009 3.04930 D60 3.10653 0.00001 -0.00145 0.00129 -0.00016 3.10637 D61 -1.08439 0.00001 -0.00153 0.00128 -0.00026 -1.08465 D62 0.99895 0.00001 -0.00116 0.00130 0.00014 0.99909 D63 2.33646 0.00000 -0.00450 -0.00360 -0.00811 2.32836 D64 -0.83266 0.00004 -0.00552 -0.00071 -0.00623 -0.83888 D65 -1.77187 -0.00006 -0.00388 -0.00433 -0.00821 -1.78008 D66 1.34220 -0.00002 -0.00490 -0.00144 -0.00634 1.33586 D67 0.28486 -0.00005 -0.00397 -0.00440 -0.00837 0.27649 D68 -2.88426 -0.00001 -0.00499 -0.00150 -0.00649 -2.89075 D69 -0.01034 -0.00007 0.00084 -0.00353 -0.00269 -0.01302 D70 -3.13661 -0.00004 0.00054 -0.00181 -0.00127 -3.13788 D71 3.10849 -0.00001 0.00063 -0.00079 -0.00016 3.10833 D72 -0.01778 0.00002 0.00032 0.00094 0.00126 -0.01652 D73 2.87044 0.00007 0.00429 0.00488 0.00917 2.87961 D74 -0.27383 0.00006 0.00434 0.00454 0.00888 -0.26496 D75 -0.28729 0.00004 0.00461 0.00306 0.00768 -0.27961 D76 2.85162 0.00003 0.00465 0.00273 0.00738 2.85901 D77 3.12921 -0.00000 0.00032 -0.00022 0.00010 3.12930 D78 -0.02827 0.00001 0.00017 0.00033 0.00051 -0.02777 D79 -0.00974 0.00000 0.00028 0.00011 0.00038 -0.00936 D80 3.11596 0.00002 0.00013 0.00066 0.00079 3.11675 D81 -3.13120 0.00000 -0.00023 0.00013 -0.00010 -3.13130 D82 0.00219 0.00000 -0.00011 0.00016 0.00005 0.00224 D83 0.00778 -0.00001 -0.00018 -0.00020 -0.00038 0.00739 D84 3.14116 -0.00001 -0.00007 -0.00017 -0.00023 3.14093 D85 0.00553 -0.00000 -0.00019 -0.00005 -0.00023 0.00530 D86 3.13833 0.00001 -0.00019 0.00034 0.00015 3.13848 D87 -3.12041 -0.00002 -0.00004 -0.00060 -0.00064 -3.12105 D88 0.01239 -0.00001 -0.00004 -0.00022 -0.00026 0.01214 D89 3.13954 0.00001 -0.00008 0.00056 0.00048 3.14002 D90 0.00081 0.00000 0.00000 0.00007 0.00008 0.00088 D91 0.00673 0.00000 -0.00009 0.00018 0.00009 0.00682 D92 -3.13201 -0.00001 -0.00000 -0.00030 -0.00031 -3.13232 D93 -3.14148 -0.00001 0.00018 -0.00066 -0.00048 3.14123 D94 0.00288 -0.00001 -0.00004 -0.00037 -0.00040 0.00248 D95 -0.00274 -0.00000 0.00009 -0.00017 -0.00008 -0.00282 D96 -3.14157 0.00000 -0.00012 0.00012 -0.00000 -3.14157 D97 -0.00163 0.00000 0.00000 0.00024 0.00024 -0.00139 D98 -3.13501 0.00000 -0.00011 0.00020 0.00008 -3.13493 D99 3.13719 -0.00000 0.00021 -0.00005 0.00016 3.13735 D100 0.00381 -0.00000 0.00010 -0.00009 0.00001 0.00382 D101 -3.13270 -0.00001 0.00032 -0.00075 -0.00044 -3.13313 D102 0.01121 -0.00000 0.00037 -0.00098 -0.00061 0.01060 D103 -0.00086 0.00001 -0.00083 0.00094 0.00011 -0.00075 D104 -3.14014 0.00001 -0.00077 0.00071 -0.00006 -3.14021 D105 -0.00756 0.00002 -0.00015 0.00111 0.00096 -0.00660 D106 3.13412 0.00000 -0.00022 0.00052 0.00030 3.13442 D107 -3.13910 0.00001 0.00103 -0.00063 0.00040 -3.13870 D108 0.00258 -0.00001 0.00096 -0.00122 -0.00026 0.00232 D109 3.14064 -0.00000 0.00028 -0.00028 -0.00000 3.14064 D110 -0.00110 0.00000 0.00024 -0.00009 0.00014 -0.00096 D111 -0.00327 -0.00000 0.00022 -0.00005 0.00017 -0.00310 D112 3.13817 -0.00000 0.00018 0.00014 0.00032 3.13849 D113 -3.14032 -0.00000 0.00025 -0.00035 -0.00011 -3.14043 D114 0.00112 0.00000 0.00002 0.00004 0.00006 0.00118 D115 0.00142 -0.00001 0.00029 -0.00054 -0.00025 0.00117 D116 -3.14033 -0.00000 0.00007 -0.00015 -0.00008 -3.14041 D117 0.00024 0.00000 -0.00019 0.00029 0.00010 0.00034 D118 -3.14089 -0.00000 -0.00025 0.00040 0.00014 -3.14074 D119 -3.14120 -0.00000 0.00004 -0.00011 -0.00006 -3.14126 D120 0.00087 -0.00000 -0.00003 0.00000 -0.00002 0.00084 D121 3.13938 -0.00001 -0.00053 0.00003 -0.00049 3.13889 D122 -0.00230 0.00001 -0.00046 0.00061 0.00015 -0.00215 D123 -0.00267 -0.00001 -0.00046 -0.00007 -0.00053 -0.00320 D124 3.13883 0.00001 -0.00039 0.00051 0.00011 3.13895 Item Value Threshold Converged? Maximum Force 0.000180 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.037841 0.001800 NO RMS Displacement 0.008504 0.001200 NO Predicted change in Energy=-4.177371D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.940193 8.052462 6.753020 2 9 0 -1.992360 10.805140 2.728664 3 9 0 2.430526 9.286567 -0.052472 4 8 0 1.112859 8.454381 4.492667 5 7 0 1.102747 11.297795 5.061965 6 7 0 2.113460 11.114463 5.954330 7 7 0 2.618244 12.795770 4.532062 8 7 0 -0.480670 7.371285 6.516238 9 7 0 3.725357 4.048250 11.966457 10 6 0 2.994746 12.031394 5.594381 11 6 0 1.425761 12.306375 4.227283 12 6 0 -0.100631 10.477955 5.102753 13 6 0 -0.039150 9.219023 4.179950 14 6 0 -1.341101 8.360830 4.402197 15 6 0 -1.397878 7.130434 3.473685 16 6 0 -1.453998 7.915079 5.841417 17 6 0 -2.156264 7.322628 8.104800 18 6 0 -0.849745 7.033016 7.806869 19 6 0 2.957566 4.550334 11.261815 20 6 0 0.131663 6.402447 8.706490 21 6 0 -0.093009 6.329619 10.091348 22 6 0 0.826658 5.722511 10.931756 23 6 0 2.005280 5.175568 10.399900 24 6 0 2.245218 5.248143 9.019805 25 6 0 1.316472 5.856189 8.187765 26 6 0 0.088940 9.640926 2.711886 27 6 0 1.212126 9.270268 1.965136 28 6 0 1.322629 9.664974 0.643104 29 6 0 0.361376 10.424046 -0.001150 30 6 0 -0.762735 10.801363 0.728781 31 6 0 -0.872773 10.408222 2.051676 32 1 0 3.931581 12.156518 6.116168 33 1 0 0.777140 12.650869 3.437308 34 1 0 0.929014 7.981544 5.326976 35 1 0 -2.197978 8.998819 4.181792 36 1 0 -2.701004 7.138427 9.016749 37 1 0 -0.986651 6.762471 10.523004 38 1 0 0.641789 5.676168 11.997510 39 1 0 3.153134 4.827370 8.606173 40 1 0 1.503405 5.904021 7.123461 41 1 0 1.988639 8.675166 2.423144 42 1 0 0.484967 10.711356 -1.037066 43 1 0 -1.550224 11.394482 0.281769 44 1 0 -0.951171 11.104239 4.837108 45 1 0 -0.218861 10.160779 6.137217 46 1 0 -0.536960 6.480291 3.636024 47 1 0 -2.305500 6.556957 3.671643 48 1 0 -1.411801 7.436077 2.426404 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.966997 0.000000 3 F 8.756846 5.440836 0.000000 4 O 4.658108 4.275530 4.804900 0.000000 5 N 5.453184 3.907261 5.653804 2.899863 0.000000 6 N 5.962647 5.230522 6.286764 3.195887 1.360687 7 N 7.637267 5.335965 5.776477 4.595149 2.195782 8 N 2.563069 5.331255 7.435812 2.794149 4.476561 9 N 9.361795 12.793931 13.174643 9.060722 10.349203 10 C 7.238635 5.881093 6.303916 4.189307 2.097926 11 C 6.598233 4.022824 5.333394 3.873783 1.348431 12 C 4.082831 3.053193 5.865364 2.437132 1.456681 13 C 4.049396 2.904656 4.900740 1.417601 2.530449 14 C 2.859817 3.033068 5.909842 2.457409 3.877299 15 C 3.739373 3.796305 5.633770 3.015785 5.112988 16 C 1.748905 4.281532 7.190857 2.949361 4.311294 17 C 1.724678 6.407620 9.562258 5.001553 5.973437 18 C 2.553398 6.428270 8.809535 4.105610 5.434617 19 C 8.208391 11.680711 12.276919 8.029065 9.349156 20 C 3.996861 7.722020 9.503806 4.788474 6.179806 21 C 4.713712 8.823091 10.863187 6.108515 7.169888 22 C 6.089308 10.053392 11.658823 7.000493 8.100276 23 C 6.784833 10.320904 11.239805 6.814868 8.172501 24 C 6.315933 9.402964 9.932241 5.661906 7.319018 25 C 5.000131 8.077269 8.995005 4.521705 6.279123 26 C 5.294302 2.384845 3.640091 2.372231 3.048916 27 C 6.453576 3.634218 2.357012 2.657807 3.703131 28 C 7.622528 4.079056 1.361782 4.040875 4.716014 29 C 7.883120 3.624527 2.361752 4.963738 5.191166 30 C 6.970599 2.347664 3.619651 4.815913 4.743727 31 C 5.650351 1.367235 4.073982 3.703871 3.708888 32 H 8.029329 6.956614 6.967201 4.928160 3.138638 33 H 6.779222 3.402796 5.121598 4.340161 2.139238 34 H 4.124245 4.822691 5.735510 0.976445 3.331356 35 H 2.838606 2.327371 6.279717 3.369674 4.117618 36 H 2.452986 7.313479 10.639449 6.061733 6.885433 37 H 4.437700 8.837780 11.396878 6.605715 7.399844 38 H 6.781006 10.915888 12.705771 8.016424 8.939629 39 H 7.138909 9.836409 9.766203 5.851398 7.657146 40 H 4.949605 7.453561 7.987188 3.684825 5.788185 41 H 6.590066 4.525316 2.588001 2.258022 3.824443 42 H 8.915542 4.508511 2.604736 6.005509 6.158226 43 H 7.414729 2.555407 4.516790 5.785142 5.467895 44 H 4.115856 2.370458 6.216735 3.376479 2.075235 45 H 3.497122 3.895989 6.789384 2.718422 2.048321 46 H 4.238268 4.652506 5.503286 2.711600 5.284912 47 H 3.483426 4.362835 6.614359 3.994932 6.002057 48 H 4.629851 3.432054 4.932810 3.417645 5.308672 6 7 8 9 10 6 N 0.000000 7 N 2.259302 0.000000 8 N 4.588750 6.554789 0.000000 9 N 9.416754 11.533215 7.644483 0.000000 10 C 1.321738 1.361817 5.885996 10.240495 0.000000 11 C 2.208229 1.324543 5.764452 11.549008 2.099115 12 C 2.456120 3.618043 3.434206 10.153311 3.498032 13 C 3.372662 4.469770 3.011199 10.076612 4.372021 14 C 4.682478 5.946593 2.487712 10.073995 5.804646 15 C 5.861363 7.024630 3.186912 10.386268 6.914615 16 C 4.793283 6.489893 1.303251 8.904730 6.066003 17 C 6.101891 8.094175 2.309440 7.760632 7.416709 18 C 5.373145 7.480684 1.384331 6.866045 6.682738 19 C 8.483495 10.648564 6.503824 1.156769 9.385491 20 C 5.805601 8.030163 2.472004 5.392983 7.040420 21 C 6.699116 8.948054 3.743896 4.827070 7.890956 22 C 7.450085 9.705506 4.891254 3.503743 8.543429 23 C 7.419249 9.637153 5.107244 2.585269 8.430563 24 C 6.620287 8.788951 4.266854 3.509033 7.635955 25 C 5.768264 7.950884 2.884309 4.832172 6.904738 26 C 4.096759 4.434350 4.466411 11.408272 4.739918 27 C 4.486327 4.582078 5.213849 11.559076 4.896220 28 C 5.561974 5.157955 6.557942 12.866197 5.736817 29 C 6.246136 5.591828 7.246015 13.971069 6.389693 30 C 5.973014 5.465677 6.733473 13.857593 6.269426 31 C 4.964581 4.903050 5.413782 12.644956 5.490277 32 H 2.101817 2.154736 6.521232 10.000621 1.079619 33 H 3.237545 2.146892 6.239864 12.467695 3.155073 34 H 3.407589 5.163541 1.942670 8.208109 4.554123 35 H 5.119213 6.142925 3.323801 10.963350 6.177079 36 H 6.954591 8.967293 3.352114 7.716741 8.251987 37 H 7.030170 9.235115 4.084219 5.626151 8.240412 38 H 8.262015 10.503715 5.846168 3.487044 9.323377 39 H 6.902226 8.965482 4.903453 3.496567 7.809861 40 H 5.374731 7.446772 2.541286 5.642302 6.488981 41 H 4.293603 4.671543 4.954897 10.747064 4.725808 42 H 7.189862 6.317503 8.315103 14.966254 7.212322 43 H 6.758620 6.115940 7.496577 14.776022 7.020417 44 H 3.261940 3.961699 4.120169 11.067272 4.123510 45 H 2.526397 4.191523 2.827275 9.322013 3.757810 46 H 5.820208 7.116423 3.015406 9.668418 6.864609 47 H 6.746016 7.994146 3.476328 10.557878 7.858689 48 H 6.197116 7.028610 4.194990 11.352550 7.111306 11 12 13 14 15 11 C 0.000000 12 C 2.537605 0.000000 13 C 3.417594 1.562132 0.000000 14 C 4.822183 2.551816 1.575109 0.000000 15 C 5.944006 3.942411 2.589817 1.542476 0.000000 16 C 5.493807 2.990913 2.542153 1.510891 2.494989 17 C 7.259736 4.816015 4.845920 3.930855 4.696734 18 C 6.767546 4.443087 4.311639 3.687317 4.368801 19 C 10.582402 9.078727 8.996097 8.947221 9.288798 20 C 7.522922 5.445241 5.334027 4.952902 5.500155 21 C 8.509731 6.488053 6.579984 6.168467 6.792455 22 C 9.415739 7.579669 7.652588 7.368517 7.909085 23 C 9.449097 7.785238 7.695258 7.570772 7.960869 24 C 8.570788 6.942423 6.664115 6.623655 6.897435 25 C 7.569826 5.734649 5.404530 5.259890 5.586944 26 C 3.344867 2.540236 1.532847 2.557503 3.015549 27 C 3.792215 3.609221 2.544350 3.644903 3.696854 28 C 4.453535 4.751324 3.816097 4.788219 4.673033 29 C 4.749287 5.125054 4.369679 5.152161 5.100719 30 C 4.392504 4.435607 3.864964 4.448000 4.627486 31 C 3.690462 3.148036 2.576561 3.152157 3.611334 32 H 3.141572 4.483672 5.305141 6.719086 7.787641 33 H 1.078631 2.875021 3.604915 4.880819 5.933567 34 H 4.490016 2.709707 1.945345 2.480423 3.094107 35 H 4.906474 2.726697 2.170031 1.090801 2.152310 36 H 8.165590 5.764873 5.899913 4.963637 5.694187 37 H 8.728728 6.630910 6.867805 6.335981 7.070884 38 H 10.244544 8.434810 8.609864 8.296267 8.884296 39 H 8.837081 7.402029 7.004908 7.096259 7.235899 40 H 7.027376 5.251386 4.693929 4.640302 4.821036 41 H 4.093584 3.846479 2.737531 3.886210 3.867600 42 H 5.580551 6.172097 5.451515 6.200410 6.059289 43 H 5.025447 5.116955 4.712938 5.121007 5.328569 44 H 2.732549 1.089136 2.194921 2.804904 4.224878 45 H 3.310016 1.088437 2.179471 2.740353 4.203269 46 H 6.176173 4.280537 2.836252 2.184054 1.090971 47 H 6.876544 4.720567 3.532891 2.172034 1.091716 48 H 5.917324 4.258525 2.852716 2.182642 1.091059 16 17 18 19 20 16 C 0.000000 17 C 2.442760 0.000000 18 C 2.237445 1.370995 0.000000 19 C 7.756553 6.618429 5.709289 0.000000 20 C 3.607080 2.538380 1.473125 4.236240 0.000000 21 C 4.735809 3.031412 2.507242 3.720464 1.404853 22 C 5.993355 4.410201 3.780565 2.454324 2.428403 23 C 6.344390 5.214958 4.280782 1.428518 2.807723 24 C 5.558678 4.951138 3.773034 2.453769 2.428518 25 C 4.173714 3.770573 2.494494 3.721320 1.404011 26 C 3.892708 6.284821 5.800102 10.355888 6.813579 27 C 4.895949 7.268757 6.586536 10.571309 7.405245 28 C 6.147703 8.559567 7.935108 11.899142 8.779561 29 C 6.612571 9.036799 8.598317 12.965148 9.594219 30 C 5.911644 8.273403 8.019186 12.800813 9.153921 31 C 4.573370 6.914372 6.671940 11.567756 7.832092 32 H 6.860740 8.023902 7.209009 9.234739 7.366035 33 H 5.760679 7.666844 7.300691 11.471522 8.199006 34 H 2.438815 4.203500 3.195866 7.149163 3.814503 35 H 2.117157 4.266304 4.338582 9.823205 5.713254 36 H 3.498706 1.078111 2.214064 6.614980 2.943116 37 H 4.843983 2.743990 2.733007 4.582165 2.163323 38 H 6.877683 5.068838 4.650504 2.677979 3.408595 39 H 6.197055 5.887902 4.639698 2.677206 3.408844 40 H 3.799240 4.045818 2.697961 4.590536 2.153157 41 H 4.910609 7.161759 6.303775 9.801794 6.934988 42 H 7.674131 10.101153 9.670927 13.976209 10.659663 43 H 6.559359 8.840085 8.725835 13.701239 9.936050 44 H 3.381155 5.141074 5.040299 9.975407 6.184779 45 H 2.579967 3.959800 3.601202 8.235793 4.566081 46 H 2.786276 4.827177 4.218921 8.607505 5.114953 47 H 2.697679 4.501267 4.409756 9.451831 5.595831 48 H 3.448701 5.728113 5.424737 10.270509 6.549058 21 22 23 24 25 21 C 0.000000 22 C 1.385876 0.000000 23 C 2.414509 1.403983 0.000000 24 C 2.790180 2.427529 1.402676 0.000000 25 C 2.415450 2.790569 2.414796 1.387292 0.000000 26 C 8.090385 9.135889 9.094907 7.983478 6.768776 27 C 8.739915 9.650671 9.409618 8.186155 7.098447 28 C 10.119187 11.029296 10.761777 9.514656 8.451556 29 C 10.900886 11.910053 11.765661 10.569601 9.425278 30 C 10.397245 11.507459 11.525711 10.422434 9.187726 31 C 9.048721 10.183308 10.264340 9.214288 7.947665 32 H 8.121092 8.615502 8.413955 7.681183 7.129127 33 H 9.219089 10.206436 10.289127 9.387219 8.308152 34 H 5.145156 6.043779 5.896304 4.779211 3.584881 35 H 6.817505 8.089785 8.423152 7.564121 6.186704 36 H 2.934377 4.256344 5.283468 5.295120 4.297844 37 H 1.082720 2.129949 3.388962 3.872696 3.402802 38 H 2.144850 1.082661 2.159182 3.408947 3.873211 39 H 3.872976 3.409121 2.157839 1.082798 2.146359 40 H 3.396767 3.872215 3.393755 2.139295 1.081654 41 H 8.284697 9.081016 8.710689 7.438162 6.452077 42 H 11.973942 12.971432 12.796894 11.579544 10.457608 43 H 11.135715 12.298092 12.397301 11.337378 10.069529 44 H 7.151256 8.322764 8.650687 7.874371 6.626548 45 H 5.507157 6.616566 6.926009 6.206045 5.009141 46 H 6.472326 7.460657 7.342704 6.184158 4.954096 47 H 6.794072 7.950846 8.109285 7.143169 5.831391 48 H 7.855878 8.960358 8.964540 7.850719 6.567557 26 27 28 29 30 26 C 0.000000 27 C 1.398774 0.000000 28 C 2.408823 1.384114 0.000000 29 C 2.836911 2.433364 1.383930 0.000000 30 C 2.450443 2.787992 2.376440 1.392405 0.000000 31 C 1.396249 2.376811 2.712247 2.395302 1.384458 32 H 5.716924 5.740813 6.555063 7.291735 7.273031 33 H 3.171689 3.712810 4.125616 4.117596 3.623259 34 H 3.209045 3.611500 4.992748 5.888715 5.653034 35 H 2.793372 4.076280 5.035947 5.106719 4.151191 36 H 7.334685 8.341618 9.627617 10.074521 9.266306 37 H 8.393805 9.184812 10.553185 11.224176 10.596679 38 H 10.111764 10.671990 12.053906 12.906929 12.458916 39 H 8.203793 8.222544 9.495453 10.639676 10.633716 40 H 5.952072 6.166424 7.494830 8.514396 8.367275 41 H 2.150563 1.080227 2.142856 3.403493 3.868028 42 H 3.918839 3.408623 2.149318 1.082102 2.164041 43 H 3.415741 3.869960 3.372692 2.162407 1.082474 44 H 2.782029 4.036276 4.983104 5.059070 4.123785 45 H 3.478201 4.499666 5.727765 6.171348 5.473329 46 H 3.351925 3.692579 4.749510 5.439600 5.212936 47 H 4.020615 4.758983 5.656425 5.962887 5.390321 48 H 2.682366 3.234504 3.952879 4.238530 3.824705 31 32 33 34 35 31 C 0.000000 32 H 6.531343 0.000000 33 H 3.109928 4.167873 0.000000 34 H 4.456769 5.202753 5.039494 0.000000 35 H 2.877495 7.161310 4.768968 3.482008 0.000000 36 H 7.908617 8.808280 8.579899 5.244264 5.204892 37 H 9.223224 8.526719 9.380366 5.670504 6.832242 38 H 11.117816 9.349216 11.042727 7.063518 8.954872 39 H 9.503433 7.779621 9.673140 5.064450 8.100032 40 H 7.187283 6.782654 7.722379 2.805955 5.650790 41 H 3.365880 5.434451 4.278139 3.167990 4.552511 42 H 3.387577 8.070713 4.885396 6.939027 6.112893 43 H 2.136404 8.041834 4.117348 6.576389 4.622659 44 H 2.872145 5.156021 2.708979 3.677810 2.533133 45 H 4.144933 4.605386 3.805531 2.592908 3.015086 46 H 4.248713 7.637966 6.312082 2.694840 3.065914 47 H 4.416927 8.731092 6.833253 3.902776 2.496899 48 H 3.043783 8.027992 5.745210 3.766997 2.478230 36 37 38 39 40 36 H 0.000000 37 H 2.312824 0.000000 38 H 4.711412 2.450722 0.000000 39 H 6.307177 4.955469 4.304472 0.000000 40 H 4.773400 4.300489 4.954862 2.465607 0.000000 41 H 8.235894 8.838466 10.123067 7.375054 5.477926 42 H 11.135324 12.304250 13.974187 11.607431 9.525854 43 H 9.784589 11.254157 13.219782 11.599320 9.288626 44 H 6.021543 7.154133 9.125395 8.393464 6.188264 45 H 4.856682 5.601172 7.429367 6.775791 4.696687 46 H 5.836817 6.907412 8.482365 6.407131 4.081347 47 H 5.391168 6.980168 8.875943 7.558951 5.181614 48 H 6.721852 8.135688 9.945883 8.113786 5.736546 41 42 43 44 45 41 H 0.000000 42 H 4.287208 0.000000 43 H 4.950123 2.519522 0.000000 44 H 4.513325 6.059932 4.603719 0.000000 45 H 4.568856 7.229720 6.130320 1.765411 0.000000 46 H 3.559102 6.386237 6.035479 4.795317 4.461295 47 H 4.948251 6.871513 5.955111 4.885723 4.839489 48 H 3.619163 5.130381 4.504175 4.413512 4.755759 46 47 48 46 H 0.000000 47 H 1.770559 0.000000 48 H 1.772584 1.766967 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): 0.2256031 0.0706084 0.0648910 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 3100.8088658843 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-74903.chk" B after Tr= -0.016990 0.000998 0.001580 Rot= 1.000000 0.000041 -0.000175 0.000411 Ang= 0.05 deg. ExpMin= 3.60D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40936908. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 723. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 3148 2928. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 723. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2213 1165. Error on total polarization charges = 0.02222 SCF Done: E(RB3LYP) = -1795.82700941 A.U. after 11 cycles NFock= 11 Conv=0.63D-08 -V/T= 2.0034 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000104648 -0.000113998 0.000010316 2 9 -0.000005759 -0.000012945 -0.000019449 3 9 0.000005738 -0.000005550 0.000014586 4 8 -0.000000637 -0.000131922 0.000235345 5 7 0.000248368 0.000078888 0.000035652 6 7 -0.000004291 -0.000116465 0.000093391 7 7 0.000015998 0.000128621 -0.000127768 8 7 0.000095433 -0.000019398 -0.000104151 9 7 0.000242585 -0.000274367 -0.000112545 10 6 -0.000202890 -0.000090670 -0.000024682 11 6 0.000073184 0.000082418 -0.000032857 12 6 -0.000076325 0.000037009 0.000046319 13 6 0.000068948 0.000031034 -0.000029860 14 6 -0.000232591 -0.000001870 -0.000029247 15 6 0.000064503 -0.000002733 -0.000016136 16 6 0.000115230 0.000111640 0.000059133 17 6 0.000028820 0.000155983 0.000004021 18 6 -0.000044888 -0.000055316 -0.000077212 19 6 -0.000443397 0.000506950 0.000300382 20 6 -0.000052456 0.000007797 -0.000044735 21 6 -0.000023271 0.000008817 0.000097700 22 6 -0.000057553 -0.000011331 0.000188945 23 6 0.000188674 -0.000198961 -0.000281738 24 6 0.000062427 -0.000039627 -0.000069259 25 6 0.000119127 0.000001429 -0.000050008 26 6 -0.000053266 0.000076545 -0.000010680 27 6 -0.000058593 0.000043201 -0.000003165 28 6 0.000101770 -0.000031199 -0.000036396 29 6 -0.000132362 0.000027560 0.000074238 30 6 0.000013691 0.000012284 -0.000054608 31 6 0.000048693 -0.000067564 0.000005021 32 1 -0.000026766 -0.000014306 -0.000013025 33 1 -0.000000269 -0.000012112 0.000050256 34 1 0.000040181 0.000003701 -0.000044488 35 1 -0.000002320 -0.000082250 0.000037524 36 1 -0.000001969 0.000042213 0.000003971 37 1 0.000026094 -0.000048091 0.000011667 38 1 -0.000034679 0.000010182 -0.000014005 39 1 -0.000013024 0.000001453 -0.000035094 40 1 0.000005711 -0.000009438 0.000021539 41 1 0.000007065 -0.000013456 -0.000024856 42 1 -0.000004902 0.000009465 -0.000019421 43 1 0.000023828 -0.000001432 -0.000008271 44 1 0.000037483 -0.000063435 0.000044917 45 1 -0.000037199 0.000012836 -0.000059283 46 1 -0.000021264 -0.000025538 -0.000007379 47 1 0.000016700 0.000040366 0.000003946 48 1 -0.000014928 0.000013580 0.000011449 ------------------------------------------------------------------- Cartesian Forces: Max 0.000506950 RMS 0.000101237 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000622266 RMS 0.000064752 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= -6.36D-07 DEPred=-4.18D-06 R= 1.52D-01 Trust test= 1.52D-01 RLast= 3.36D-02 DXMaxT set to 4.24D-01 ITU= 0 1 0 1 0 -1 1 0 Eigenvalues --- 0.00137 0.00232 0.00275 0.00663 0.00781 Eigenvalues --- 0.00926 0.01054 0.01245 0.01519 0.01555 Eigenvalues --- 0.01703 0.01761 0.01774 0.01929 0.02051 Eigenvalues --- 0.02056 0.02115 0.02117 0.02127 0.02150 Eigenvalues --- 0.02157 0.02159 0.02170 0.02184 0.02188 Eigenvalues --- 0.02196 0.02206 0.02229 0.02236 0.02254 Eigenvalues --- 0.02268 0.02285 0.02353 0.02422 0.02482 Eigenvalues --- 0.02572 0.02805 0.04302 0.04378 0.04964 Eigenvalues --- 0.05344 0.05398 0.05470 0.05584 0.05899 Eigenvalues --- 0.06461 0.07134 0.07956 0.09687 0.12832 Eigenvalues --- 0.15598 0.15904 0.15998 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16012 0.16025 0.16182 0.16298 0.18006 Eigenvalues --- 0.18112 0.19454 0.20707 0.21976 0.22015 Eigenvalues --- 0.22370 0.22868 0.23221 0.23569 0.23720 Eigenvalues --- 0.24120 0.24347 0.24655 0.24902 0.24992 Eigenvalues --- 0.24999 0.25006 0.25232 0.25501 0.25806 Eigenvalues --- 0.26632 0.27057 0.28343 0.28847 0.29299 Eigenvalues --- 0.29881 0.32208 0.33000 0.34576 0.34692 Eigenvalues --- 0.34749 0.34844 0.34986 0.35202 0.35396 Eigenvalues --- 0.35624 0.35627 0.35648 0.35682 0.35732 Eigenvalues --- 0.35788 0.35937 0.36138 0.36239 0.36385 Eigenvalues --- 0.37279 0.37663 0.41164 0.41507 0.41973 Eigenvalues --- 0.42172 0.42773 0.43362 0.45181 0.46070 Eigenvalues --- 0.46260 0.46419 0.46696 0.46919 0.46994 Eigenvalues --- 0.47878 0.48197 0.48860 0.49237 0.50578 Eigenvalues --- 0.51251 0.51822 0.53290 0.54065 0.58915 Eigenvalues --- 0.63107 0.64251 1.31173 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 1 RFO step: Lambda=-1.24628973D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.89387 0.76415 -0.18291 -0.25685 -0.08176 RFO-DIIS coefs: -0.03899 -0.05388 -0.04363 Iteration 1 RMS(Cart)= 0.00552692 RMS(Int)= 0.00001015 Iteration 2 RMS(Cart)= 0.00001553 RMS(Int)= 0.00000135 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000135 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30495 0.00004 -0.00087 0.00045 -0.00042 3.30453 R2 3.25917 -0.00005 0.00015 -0.00019 -0.00004 3.25913 R3 2.58370 -0.00001 0.00007 -0.00001 0.00006 2.58376 R4 2.57340 -0.00000 0.00033 -0.00029 0.00004 2.57343 R5 2.67888 0.00014 0.00004 -0.00007 -0.00004 2.67884 R6 1.84521 -0.00005 0.00011 -0.00019 -0.00008 1.84514 R7 2.57133 -0.00010 -0.00011 0.00003 -0.00008 2.57125 R8 2.54816 0.00008 -0.00004 0.00013 0.00008 2.54825 R9 2.75273 0.00011 -0.00039 0.00032 -0.00007 2.75266 R10 2.49772 -0.00004 0.00014 -0.00007 0.00007 2.49779 R11 2.57346 0.00010 -0.00027 0.00020 -0.00008 2.57339 R12 2.50302 -0.00009 -0.00007 -0.00000 -0.00008 2.50294 R13 2.46279 -0.00002 0.00016 -0.00003 0.00014 2.46292 R14 2.61601 -0.00000 -0.00018 0.00013 -0.00005 2.61595 R15 2.18598 0.00021 -0.00020 0.00017 -0.00003 2.18595 R16 2.04018 -0.00003 0.00002 -0.00003 -0.00001 2.04018 R17 2.03832 -0.00004 0.00015 -0.00013 0.00001 2.03833 R18 2.95200 0.00004 -0.00061 0.00058 -0.00003 2.95197 R19 2.05817 -0.00008 0.00029 -0.00029 -0.00000 2.05817 R20 2.05685 -0.00006 0.00036 -0.00030 0.00006 2.05690 R21 2.97652 0.00005 -0.00100 0.00086 -0.00015 2.97638 R22 2.89666 0.00009 -0.00031 0.00047 0.00016 2.89683 R23 2.91486 -0.00001 0.00010 -0.00010 0.00000 2.91486 R24 2.85517 -0.00011 -0.00035 0.00021 -0.00014 2.85504 R25 2.06131 -0.00005 0.00033 -0.00035 -0.00002 2.06129 R26 2.06164 -0.00000 0.00002 -0.00002 0.00000 2.06164 R27 2.06304 -0.00003 0.00016 -0.00018 -0.00002 2.06302 R28 2.06180 -0.00001 -0.00007 0.00009 0.00002 2.06182 R29 2.59081 0.00004 0.00016 -0.00005 0.00012 2.59092 R30 2.03733 -0.00000 -0.00005 0.00003 -0.00001 2.03732 R31 2.78380 0.00004 -0.00001 0.00005 0.00004 2.78384 R32 2.69951 -0.00012 0.00042 -0.00042 -0.00000 2.69950 R33 2.65479 0.00013 -0.00030 0.00038 0.00007 2.65486 R34 2.65320 0.00012 -0.00048 0.00051 0.00003 2.65322 R35 2.61893 -0.00003 0.00009 -0.00020 -0.00011 2.61881 R36 2.04604 -0.00004 0.00006 -0.00009 -0.00004 2.04601 R37 2.65314 0.00010 -0.00040 0.00045 0.00005 2.65320 R38 2.04593 -0.00001 0.00000 0.00002 0.00002 2.04596 R39 2.65067 0.00008 -0.00028 0.00026 -0.00003 2.65065 R40 2.62160 -0.00002 0.00020 -0.00021 -0.00002 2.62159 R41 2.04619 0.00000 -0.00003 0.00007 0.00003 2.04622 R42 2.04403 -0.00002 0.00003 -0.00005 -0.00003 2.04400 R43 2.64330 0.00001 -0.00006 0.00002 -0.00004 2.64326 R44 2.63853 -0.00003 0.00003 0.00006 0.00008 2.63861 R45 2.61560 0.00001 -0.00008 0.00012 0.00004 2.61564 R46 2.04133 0.00000 -0.00004 0.00002 -0.00002 2.04131 R47 2.61525 0.00005 -0.00026 0.00020 -0.00006 2.61519 R48 2.63126 -0.00009 0.00035 -0.00031 0.00004 2.63131 R49 2.04488 0.00002 -0.00009 0.00008 -0.00001 2.04486 R50 2.61625 0.00002 -0.00009 0.00002 -0.00007 2.61618 R51 2.04558 -0.00002 0.00005 -0.00004 0.00001 2.04558 A1 1.55984 -0.00006 -0.00006 0.00008 0.00003 1.55987 A2 1.87201 0.00007 0.00068 -0.00044 0.00024 1.87225 A3 1.90582 0.00010 0.00014 -0.00010 0.00003 1.90586 A4 2.11699 -0.00010 0.00073 -0.00022 0.00050 2.11749 A5 2.26035 -0.00000 -0.00088 0.00033 -0.00055 2.25979 A6 1.79589 -0.00015 -0.00033 0.00025 -0.00008 1.79581 A7 1.79365 -0.00013 -0.00018 0.00016 -0.00002 1.79363 A8 1.96665 -0.00009 0.00010 -0.00023 -0.00013 1.96652 A9 2.00147 0.00017 0.00033 -0.00025 0.00008 2.00155 A10 2.12629 -0.00009 -0.00021 0.00009 -0.00012 2.12617 A11 2.15540 -0.00008 -0.00012 0.00016 0.00004 2.15544 A12 1.92793 0.00001 0.00005 -0.00005 -0.00001 1.92792 A13 2.15099 -0.00003 0.00054 -0.00041 0.00013 2.15111 A14 2.20421 0.00002 -0.00057 0.00046 -0.00011 2.20410 A15 1.98725 0.00000 0.00038 -0.00004 0.00034 1.98759 A16 1.89091 0.00002 -0.00108 0.00073 -0.00034 1.89057 A17 1.85496 0.00002 0.00028 0.00015 0.00043 1.85538 A18 1.92844 0.00001 -0.00026 0.00008 -0.00018 1.92826 A19 1.90802 -0.00003 0.00012 -0.00028 -0.00016 1.90786 A20 1.89078 -0.00002 0.00060 -0.00068 -0.00008 1.89070 A21 1.91385 -0.00004 -0.00027 0.00020 -0.00007 1.91378 A22 1.92485 -0.00006 0.00036 -0.00059 -0.00023 1.92462 A23 1.86693 0.00009 0.00019 -0.00003 0.00016 1.86710 A24 1.89992 0.00004 -0.00044 0.00045 0.00001 1.89993 A25 1.92542 0.00000 0.00028 -0.00008 0.00020 1.92562 A26 1.93283 -0.00003 -0.00011 0.00003 -0.00007 1.93275 A27 1.96070 0.00002 0.00052 -0.00061 -0.00009 1.96061 A28 1.93576 -0.00018 -0.00029 -0.00010 -0.00039 1.93536 A29 1.87773 0.00009 -0.00066 0.00092 0.00026 1.87799 A30 1.91274 0.00011 -0.00084 0.00080 -0.00005 1.91270 A31 1.89231 -0.00006 0.00055 -0.00048 0.00007 1.89237 A32 1.88213 0.00002 0.00077 -0.00054 0.00023 1.88236 A33 1.93557 0.00006 -0.00031 0.00026 -0.00005 1.93552 A34 1.91821 -0.00004 0.00035 -0.00037 -0.00002 1.91819 A35 1.93352 -0.00002 0.00012 -0.00005 0.00007 1.93359 A36 1.89235 -0.00000 -0.00010 0.00007 -0.00003 1.89232 A37 1.89636 0.00000 -0.00024 0.00020 -0.00004 1.89632 A38 1.88662 0.00001 0.00018 -0.00011 0.00008 1.88669 A39 1.97963 0.00010 0.00019 -0.00004 0.00014 1.97977 A40 2.13748 0.00002 0.00096 -0.00031 0.00064 2.13812 A41 2.16582 -0.00011 -0.00113 0.00037 -0.00077 2.16506 A42 1.93075 0.00004 0.00013 -0.00017 -0.00004 1.93071 A43 2.10090 -0.00004 -0.00029 0.00008 -0.00021 2.10069 A44 2.25137 -0.00000 0.00014 0.00011 0.00025 2.25162 A45 1.98783 0.00002 -0.00035 0.00035 -0.00000 1.98783 A46 2.09017 0.00000 0.00005 -0.00012 -0.00007 2.09009 A47 2.20507 -0.00002 0.00031 -0.00024 0.00007 2.20514 A48 2.11489 -0.00001 0.00020 -0.00013 0.00006 2.11495 A49 2.09799 0.00000 0.00018 -0.00016 0.00003 2.09802 A50 2.07030 0.00001 -0.00038 0.00029 -0.00009 2.07021 A51 2.11106 0.00001 0.00023 -0.00015 0.00008 2.11114 A52 2.09934 0.00003 -0.00019 0.00035 0.00016 2.09950 A53 2.07269 -0.00004 -0.00004 -0.00019 -0.00023 2.07246 A54 2.09211 -0.00006 0.00033 -0.00033 0.00000 2.09211 A55 2.09714 -0.00001 0.00023 -0.00025 -0.00002 2.09713 A56 2.09390 0.00007 -0.00057 0.00058 0.00002 2.09392 A57 2.09620 -0.00016 0.00027 -0.00038 -0.00011 2.09608 A58 2.09701 0.00007 0.00044 -0.00027 0.00017 2.09718 A59 2.08997 0.00009 -0.00071 0.00066 -0.00005 2.08992 A60 2.09239 -0.00005 0.00051 -0.00046 0.00005 2.09244 A61 2.09345 0.00006 -0.00058 0.00057 -0.00001 2.09344 A62 2.09735 -0.00001 0.00007 -0.00011 -0.00005 2.09730 A63 2.11051 -0.00000 0.00002 -0.00000 0.00001 2.11052 A64 2.08537 0.00001 -0.00019 0.00024 0.00004 2.08542 A65 2.08728 -0.00001 0.00018 -0.00023 -0.00006 2.08722 A66 2.10071 0.00004 0.00009 -0.00006 0.00003 2.10074 A67 2.14905 0.00001 -0.00038 0.00036 -0.00002 2.14903 A68 2.03339 -0.00005 0.00028 -0.00028 -0.00001 2.03338 A69 2.09261 0.00004 -0.00035 0.00028 -0.00006 2.09255 A70 2.09076 0.00001 0.00003 -0.00007 -0.00004 2.09071 A71 2.09981 -0.00004 0.00032 -0.00021 0.00011 2.09992 A72 2.06415 -0.00000 -0.00012 0.00010 -0.00002 2.06414 A73 2.07113 0.00004 -0.00028 0.00022 -0.00006 2.07107 A74 2.14791 -0.00004 0.00039 -0.00032 0.00007 2.14798 A75 2.05481 0.00002 -0.00021 0.00020 -0.00001 2.05480 A76 2.10826 -0.00000 0.00009 -0.00012 -0.00002 2.10823 A77 2.12011 -0.00002 0.00011 -0.00008 0.00004 2.12015 A78 2.08074 -0.00000 0.00003 -0.00007 -0.00004 2.08070 A79 2.11684 -0.00002 0.00014 -0.00010 0.00004 2.11688 A80 2.08560 0.00002 -0.00017 0.00017 0.00000 2.08560 A81 2.08223 -0.00000 -0.00017 0.00013 -0.00004 2.08220 A82 2.04404 -0.00003 0.00032 -0.00033 -0.00001 2.04403 A83 2.15691 0.00004 -0.00015 0.00020 0.00005 2.15696 A84 3.13463 0.00062 0.00225 0.00699 0.00924 3.14387 A85 3.13843 0.00025 0.00213 0.00037 0.00250 3.14093 D1 -0.00181 0.00006 0.00188 -0.00237 -0.00049 -0.00230 D2 3.11664 0.00004 0.00156 -0.00128 0.00028 3.11691 D3 0.00827 -0.00007 -0.00203 0.00215 0.00012 0.00839 D4 -3.11509 -0.00003 -0.00128 0.00097 -0.00031 -3.11540 D5 1.32172 -0.00001 0.00404 -0.00118 0.00285 1.32457 D6 -0.77029 0.00000 0.00453 -0.00150 0.00303 -0.76726 D7 -2.87343 0.00002 0.00434 -0.00119 0.00315 -2.87028 D8 -0.00390 -0.00000 -0.00040 0.00025 -0.00016 -0.00406 D9 -3.13856 0.00000 0.00159 0.00007 0.00167 -3.13689 D10 0.00377 0.00000 0.00036 -0.00007 0.00030 0.00407 D11 -3.12728 0.00002 -0.00061 0.00046 -0.00015 -3.12744 D12 3.13768 -0.00000 -0.00186 0.00013 -0.00172 3.13596 D13 0.00663 0.00001 -0.00283 0.00066 -0.00217 0.00446 D14 -1.62133 0.00004 0.00360 0.00037 0.00397 -1.61736 D15 2.50880 0.00001 0.00448 -0.00025 0.00422 2.51302 D16 0.48012 0.00001 0.00416 0.00010 0.00426 0.48438 D17 1.52875 0.00004 0.00605 0.00016 0.00620 1.53496 D18 -0.62430 0.00001 0.00693 -0.00047 0.00646 -0.61784 D19 -2.65298 0.00002 0.00661 -0.00011 0.00650 -2.64648 D20 0.00290 0.00000 0.00033 -0.00035 -0.00002 0.00287 D21 3.13720 0.00000 0.00022 -0.00010 0.00012 3.13732 D22 -0.00074 0.00000 -0.00012 0.00032 0.00020 -0.00054 D23 -3.13490 -0.00000 -0.00001 0.00006 0.00005 -3.13485 D24 -0.00186 -0.00000 -0.00015 -0.00014 -0.00029 -0.00215 D25 3.12880 -0.00002 0.00087 -0.00069 0.00018 3.12898 D26 -0.00521 -0.00003 -0.00118 0.00191 0.00073 -0.00448 D27 -3.12322 -0.00002 -0.00089 0.00081 -0.00008 -3.12329 D28 0.01193 -0.00003 -0.00044 -0.00020 -0.00064 0.01129 D29 3.13799 -0.00001 0.00037 -0.00106 -0.00070 3.13730 D30 0.95473 0.00004 0.00146 -0.00019 0.00127 0.95600 D31 3.06191 -0.00003 0.00145 -0.00050 0.00095 3.06286 D32 -1.09711 -0.00004 0.00122 -0.00022 0.00099 -1.09612 D33 3.08723 0.00007 0.00012 0.00081 0.00093 3.08816 D34 -1.08877 -0.00000 0.00012 0.00049 0.00061 -1.08816 D35 1.03539 -0.00001 -0.00012 0.00077 0.00065 1.03604 D36 -1.11665 0.00004 0.00078 -0.00016 0.00062 -1.11603 D37 0.99053 -0.00003 0.00078 -0.00047 0.00031 0.99083 D38 3.11469 -0.00005 0.00054 -0.00019 0.00035 3.11504 D39 -1.09247 -0.00006 0.00105 -0.00074 0.00031 -1.09216 D40 1.05484 -0.00004 0.00011 -0.00021 -0.00010 1.05474 D41 3.10939 -0.00006 0.00048 -0.00037 0.00011 3.10950 D42 3.09031 0.00000 0.00144 -0.00091 0.00053 3.09084 D43 -1.04557 0.00002 0.00050 -0.00038 0.00012 -1.04544 D44 1.00898 0.00000 0.00088 -0.00055 0.00033 1.00931 D45 0.97065 -0.00001 0.00145 -0.00112 0.00033 0.97098 D46 3.11796 0.00001 0.00051 -0.00060 -0.00009 3.11788 D47 -1.11067 -0.00001 0.00088 -0.00076 0.00012 -1.11055 D48 -0.01389 -0.00003 -0.00108 -0.00055 -0.00162 -0.01551 D49 3.13755 -0.00004 -0.00023 -0.00187 -0.00211 3.13544 D50 2.06669 -0.00002 -0.00113 -0.00037 -0.00150 2.06519 D51 -1.06506 -0.00004 -0.00029 -0.00170 -0.00199 -1.06704 D52 -2.11194 0.00001 -0.00157 0.00017 -0.00140 -2.11334 D53 1.03950 -0.00001 -0.00073 -0.00116 -0.00189 1.03761 D54 1.03359 -0.00006 -0.00206 0.00179 -0.00027 1.03332 D55 3.12575 -0.00006 -0.00215 0.00180 -0.00035 3.12540 D56 -1.07369 -0.00009 -0.00162 0.00139 -0.00023 -1.07392 D57 -1.12660 0.00007 -0.00142 0.00176 0.00033 -1.12627 D58 0.96556 0.00008 -0.00152 0.00177 0.00025 0.96581 D59 3.04930 0.00005 -0.00099 0.00136 0.00037 3.04968 D60 3.10637 0.00002 -0.00219 0.00224 0.00005 3.10642 D61 -1.08465 0.00002 -0.00228 0.00225 -0.00003 -1.08469 D62 0.99909 -0.00000 -0.00176 0.00185 0.00009 0.99918 D63 2.32836 0.00003 -0.00489 0.00035 -0.00454 2.32382 D64 -0.83888 0.00001 -0.00522 0.00155 -0.00367 -0.84255 D65 -1.78008 0.00000 -0.00503 0.00007 -0.00496 -1.78504 D66 1.33586 -0.00001 -0.00536 0.00127 -0.00409 1.33177 D67 0.27649 0.00001 -0.00439 -0.00038 -0.00477 0.27172 D68 -2.89075 -0.00001 -0.00472 0.00082 -0.00390 -2.89465 D69 -0.01302 0.00007 0.00184 -0.00159 0.00025 -0.01277 D70 -3.13788 0.00005 0.00098 -0.00066 0.00031 -3.13757 D71 3.10833 0.00003 0.00101 -0.00029 0.00072 3.10906 D72 -0.01652 0.00001 0.00014 0.00064 0.00078 -0.01574 D73 2.87961 0.00004 0.00437 0.00304 0.00741 2.88702 D74 -0.26496 0.00004 0.00449 0.00276 0.00725 -0.25770 D75 -0.27961 0.00006 0.00528 0.00207 0.00735 -0.27226 D76 2.85901 0.00006 0.00540 0.00179 0.00719 2.86620 D77 3.12930 0.00000 0.00036 -0.00020 0.00016 3.12946 D78 -0.02777 0.00001 0.00010 0.00050 0.00060 -0.02717 D79 -0.00936 0.00000 0.00024 0.00008 0.00032 -0.00904 D80 3.11675 0.00002 -0.00003 0.00078 0.00076 3.11751 D81 -3.13130 -0.00000 -0.00026 0.00010 -0.00015 -3.13145 D82 0.00224 -0.00000 -0.00006 0.00001 -0.00005 0.00219 D83 0.00739 -0.00000 -0.00013 -0.00017 -0.00031 0.00708 D84 3.14093 -0.00000 0.00006 -0.00027 -0.00021 3.14073 D85 0.00530 0.00001 -0.00018 0.00009 -0.00009 0.00521 D86 3.13848 0.00000 -0.00024 0.00033 0.00009 3.13858 D87 -3.12105 -0.00001 0.00008 -0.00061 -0.00052 -3.12157 D88 0.01214 -0.00001 0.00002 -0.00036 -0.00034 0.01180 D89 3.14002 -0.00001 -0.00012 0.00008 -0.00004 3.13998 D90 0.00088 -0.00001 0.00001 -0.00017 -0.00016 0.00073 D91 0.00682 -0.00001 -0.00006 -0.00016 -0.00022 0.00660 D92 -3.13232 -0.00001 0.00007 -0.00041 -0.00034 -3.13266 D93 3.14123 0.00001 0.00022 -0.00017 0.00005 3.14128 D94 0.00248 0.00001 -0.00007 0.00004 -0.00003 0.00245 D95 -0.00282 0.00001 0.00009 0.00008 0.00017 -0.00265 D96 -3.14157 0.00001 -0.00021 0.00030 0.00008 -3.14149 D97 -0.00139 -0.00000 -0.00003 0.00009 0.00007 -0.00133 D98 -3.13493 -0.00000 -0.00021 0.00018 -0.00003 -3.13496 D99 3.13735 0.00000 0.00027 -0.00012 0.00015 3.13750 D100 0.00382 0.00000 0.00008 -0.00003 0.00005 0.00387 D101 -3.13313 -0.00000 0.00015 -0.00049 -0.00033 -3.13347 D102 0.01060 -0.00000 -0.00006 -0.00032 -0.00038 0.01021 D103 -0.00075 0.00001 -0.00064 0.00076 0.00012 -0.00063 D104 -3.14021 0.00001 -0.00085 0.00092 0.00007 -3.14013 D105 -0.00660 -0.00000 -0.00066 0.00108 0.00042 -0.00618 D106 3.13442 0.00001 0.00005 0.00030 0.00035 3.13477 D107 -3.13870 -0.00002 0.00015 -0.00020 -0.00005 -3.13875 D108 0.00232 -0.00001 0.00086 -0.00098 -0.00012 0.00220 D109 3.14064 -0.00000 0.00019 -0.00022 -0.00003 3.14061 D110 -0.00096 -0.00001 0.00014 -0.00019 -0.00005 -0.00101 D111 -0.00310 -0.00001 0.00041 -0.00039 0.00002 -0.00309 D112 3.13849 -0.00001 0.00035 -0.00035 -0.00000 3.13848 D113 -3.14043 -0.00000 0.00014 -0.00019 -0.00005 -3.14048 D114 0.00118 -0.00000 0.00008 -0.00006 0.00002 0.00120 D115 0.00117 0.00000 0.00020 -0.00023 -0.00003 0.00114 D116 -3.14041 0.00000 0.00013 -0.00009 0.00004 -3.14037 D117 0.00034 -0.00000 0.00000 0.00004 0.00004 0.00038 D118 -3.14074 0.00000 0.00007 0.00003 0.00010 -3.14064 D119 -3.14126 -0.00000 0.00006 -0.00010 -0.00004 -3.14130 D120 0.00084 0.00000 0.00013 -0.00010 0.00002 0.00086 D121 3.13889 0.00001 0.00014 -0.00017 -0.00003 3.13886 D122 -0.00215 0.00000 -0.00055 0.00059 0.00004 -0.00211 D123 -0.00320 0.00001 0.00008 -0.00017 -0.00009 -0.00329 D124 3.13895 0.00000 -0.00061 0.00059 -0.00002 3.13893 Item Value Threshold Converged? Maximum Force 0.000622 0.000450 NO RMS Force 0.000065 0.000300 YES Maximum Displacement 0.025641 0.001800 NO RMS Displacement 0.005525 0.001200 NO Predicted change in Energy=-5.373119D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.937662 8.062537 6.757192 2 9 0 -1.993253 10.800480 2.725201 3 9 0 2.434362 9.284470 -0.049751 4 8 0 1.112969 8.455584 4.495369 5 7 0 1.101935 11.300769 5.060262 6 7 0 2.115212 11.116781 5.949519 7 7 0 2.612824 12.803726 4.531324 8 7 0 -0.481029 7.372204 6.517170 9 7 0 3.727282 4.034681 11.954521 10 6 0 2.993579 12.036823 5.590249 11 6 0 1.420592 12.312869 4.228098 12 6 0 -0.100694 10.479951 5.102105 13 6 0 -0.038721 9.219932 4.180850 14 6 0 -1.340663 8.361971 4.403503 15 6 0 -1.396455 7.130083 3.476909 16 6 0 -1.453778 7.918378 5.843297 17 6 0 -2.154231 7.331364 8.108509 18 6 0 -0.849250 7.036522 7.808692 19 6 0 2.954995 4.543018 11.259366 20 6 0 0.131309 6.403000 8.707194 21 6 0 -0.095258 6.324354 10.091463 22 6 0 0.823655 5.714694 10.930749 23 6 0 2.003514 5.170809 10.398425 24 6 0 2.245229 5.248914 9.018955 25 6 0 1.317198 5.859504 8.187995 26 6 0 0.090095 9.639808 2.712178 27 6 0 1.214458 9.269665 1.966985 28 6 0 1.325288 9.662246 0.644327 29 6 0 0.363310 10.418533 -0.002051 30 6 0 -0.762058 10.795230 0.726303 31 6 0 -0.872443 10.404253 2.049775 32 1 0 3.931463 12.162207 6.110079 33 1 0 0.769383 12.658484 3.440738 34 1 0 0.927691 7.981656 5.328694 35 1 0 -2.197631 8.999322 4.181671 36 1 0 -2.698216 7.150717 9.021611 37 1 0 -0.990020 6.754255 10.523702 38 1 0 0.637191 5.663836 11.996032 39 1 0 3.154048 4.830459 8.604911 40 1 0 1.505622 5.911572 7.124168 41 1 0 1.991568 8.676691 2.426712 42 1 0 0.487266 10.704151 -1.038384 43 1 0 -1.550250 11.386148 0.277611 44 1 0 -0.951549 11.105431 4.835580 45 1 0 -0.219076 10.163825 6.136905 46 1 0 -0.535384 6.480540 3.640827 47 1 0 -2.303946 6.556572 3.675315 48 1 0 -1.409830 7.433988 2.429105 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.964392 0.000000 3 F 8.757067 5.440811 0.000000 4 O 4.655957 4.275588 4.805335 0.000000 5 N 5.448308 3.909347 5.652704 2.900742 0.000000 6 N 5.959217 5.232185 6.280961 3.193902 1.360646 7 N 7.631596 5.337698 5.779555 4.599695 2.195778 8 N 2.563048 5.330941 7.435101 2.793246 4.479060 9 N 9.362550 12.793784 13.165655 9.056377 10.354675 10 C 7.234385 5.882647 6.300617 4.190552 2.097851 11 C 6.592118 4.024967 5.338438 3.878751 1.348475 12 C 4.078184 3.055191 5.864922 2.437041 1.456643 13 C 4.047340 2.904693 4.900846 1.417583 2.530681 14 C 2.860055 3.031320 5.910439 2.457135 3.877389 15 C 3.742331 3.793817 5.635058 3.015199 5.113080 16 C 1.748684 4.280195 7.191096 2.948507 4.311077 17 C 1.724655 6.406300 9.561748 4.999325 5.970813 18 C 2.553394 6.427908 8.808547 4.103918 5.435511 19 C 8.208531 11.682164 12.273897 8.028255 9.355742 20 C 3.996893 7.722424 9.502158 4.787090 6.183071 21 C 4.713587 8.826092 10.863033 6.108864 7.177113 22 C 6.089208 10.056401 11.658005 7.000736 8.108285 23 C 6.784975 10.322098 11.237091 6.813874 8.178339 24 C 6.316202 9.401913 9.927886 5.659291 7.321429 25 C 5.000439 8.075546 8.991046 4.518498 6.279842 26 C 5.293131 2.384884 3.640069 2.372431 3.048953 27 C 6.453164 3.634240 2.357034 2.658148 3.702217 28 C 7.622265 4.079012 1.361801 4.041242 4.715415 29 C 7.882543 3.624525 2.361701 4.964065 5.191428 30 C 6.969396 2.347651 3.619635 4.816174 4.744812 31 C 5.648764 1.367265 4.073927 3.704065 3.710114 32 H 8.025641 6.958014 6.961766 4.928513 3.138538 33 H 6.772280 3.405339 5.132216 4.346799 2.139355 34 H 4.121662 4.822433 5.735421 0.976405 3.334506 35 H 2.838752 2.325349 6.280255 3.369590 4.117733 36 H 2.452824 7.311807 10.638885 6.059264 6.881596 37 H 4.437512 8.842795 11.398521 6.607411 7.409200 38 H 6.780765 10.920286 12.705892 8.017491 8.949631 39 H 7.139280 9.833964 9.760089 5.847723 7.657716 40 H 4.950161 7.449460 7.981486 3.679233 5.784990 41 H 6.589958 4.525304 2.588114 2.258355 3.822672 42 H 8.915114 4.508529 2.604625 6.005829 6.158511 43 H 7.413249 2.555378 4.516786 5.785363 5.469473 44 H 4.110528 2.373150 6.216651 3.376340 2.074955 45 H 3.491543 3.897788 6.788866 2.717916 2.048627 46 H 4.240917 4.650337 5.504706 2.710740 5.284905 47 H 3.488193 4.360046 6.615823 3.994252 6.002126 48 H 4.632675 3.429479 4.934250 3.417254 5.308855 6 7 8 9 10 6 N 0.000000 7 N 2.259354 0.000000 8 N 4.591792 6.558730 0.000000 9 N 9.424169 11.543051 7.642887 0.000000 10 C 1.321772 1.361777 5.889886 10.250686 0.000000 11 C 2.208260 1.324501 5.767685 11.556247 2.099034 12 C 2.456400 3.617859 3.435863 10.156305 3.498094 13 C 3.371299 4.471812 3.011333 10.074700 4.372199 14 C 4.682116 5.947737 2.487207 10.071116 5.805045 15 C 5.859980 7.026830 3.184308 10.378059 6.914818 16 C 4.793616 6.490389 1.303323 8.903569 6.066680 17 C 6.100718 8.091219 2.309466 7.762224 7.415048 18 C 5.375227 7.482495 1.384303 6.866120 6.685195 19 C 8.492000 10.659406 6.503766 1.156752 9.396675 20 C 5.810368 8.035241 2.471946 5.393060 7.046126 21 C 6.708892 8.957182 3.744646 4.829639 7.901528 22 C 7.460785 9.716385 4.891750 3.507365 8.555632 23 C 7.426965 9.646530 5.107174 2.585266 8.440434 24 C 6.623459 8.794837 4.266119 3.505480 7.641451 25 C 5.769450 7.954376 2.883320 4.829618 6.907807 26 C 4.094255 4.436646 4.466114 11.404714 4.739113 27 C 4.481492 4.584850 5.213369 11.552931 4.893922 28 C 5.557403 5.160949 6.557238 12.859221 5.734454 29 C 6.243228 5.594725 7.245224 13.965296 6.388348 30 C 5.971939 5.468278 6.732773 13.853955 6.269316 31 C 4.964049 4.905369 5.413330 12.642504 5.490571 32 H 2.101776 2.154722 6.525330 10.012785 1.079616 33 H 3.237605 2.146799 6.242814 12.474119 3.154981 34 H 3.409493 5.169897 1.941236 8.204749 4.558584 35 H 5.119525 6.142982 3.323972 10.962183 6.177311 36 H 6.952445 8.962496 3.352193 7.720018 8.248928 37 H 7.042531 9.245820 4.085735 5.629944 8.253093 38 H 8.275232 10.516797 5.846953 3.493499 9.338179 39 H 6.902762 8.969951 4.902337 3.490237 7.813170 40 H 5.370810 7.446511 2.539424 5.638334 6.487344 41 H 4.287132 4.674160 4.954520 10.739651 4.722550 42 H 7.186881 6.320432 8.314197 14.959784 7.210852 43 H 6.758603 6.118397 7.495804 14.773174 7.020960 44 H 3.262823 3.959992 4.121422 11.070967 4.123233 45 H 2.528268 4.191256 2.829552 9.326565 3.758738 46 H 5.818114 7.119472 3.011872 9.657643 6.864846 47 H 6.745107 7.995894 3.473389 10.548977 7.859001 48 H 6.195337 7.031014 4.192704 11.343666 7.111183 11 12 13 14 15 11 C 0.000000 12 C 2.537280 0.000000 13 C 3.420247 1.562114 0.000000 14 C 4.823369 2.551745 1.575031 0.000000 15 C 5.946538 3.942319 2.589680 1.542478 0.000000 16 C 5.493853 2.990294 2.541685 1.510820 2.494892 17 C 7.256194 4.813427 4.844438 3.930790 4.697495 18 C 6.768505 4.443326 4.311087 3.686951 4.367210 19 C 10.590737 9.082746 8.996735 8.946503 9.284107 20 C 7.526693 5.447203 5.334024 4.952375 5.497144 21 C 8.516992 6.493282 6.582014 6.168938 6.789303 22 C 9.424318 7.585195 7.654510 7.368669 7.905185 23 C 9.456307 7.788818 7.695736 7.570080 7.956502 24 C 8.575068 6.943257 6.662783 6.622095 6.893108 25 C 7.572146 5.734254 5.402611 5.258226 5.583244 26 C 3.348656 2.540471 1.532934 2.557443 3.015521 27 C 3.796869 3.608794 2.544430 3.645431 3.697911 28 C 4.458510 4.751195 3.816171 4.788467 4.673677 29 C 4.754000 5.125571 4.369774 5.151881 5.100376 30 C 4.396562 4.436715 3.865058 4.447171 4.626186 31 C 3.694039 3.149293 2.576662 3.151219 3.609915 32 H 3.141500 4.483781 5.304834 6.719338 7.787334 33 H 1.078638 2.874575 3.608939 4.882544 5.937624 34 H 4.495962 2.711162 1.945463 2.479122 3.091268 35 H 4.906454 2.727014 2.170153 1.090789 2.152354 36 H 8.160279 5.761375 5.898096 4.963568 5.695500 37 H 8.737498 6.638179 6.871412 6.337549 7.068502 38 H 10.254957 8.441899 8.612766 8.296886 8.880374 39 H 8.840125 7.401335 7.002397 7.094069 7.231303 40 H 7.026454 5.247769 4.689708 4.637651 4.817605 41 H 4.097902 3.845392 2.737550 3.887224 3.869575 42 H 5.585240 6.172647 5.451602 6.200103 6.058898 43 H 5.029023 5.118413 4.713012 5.119821 5.326655 44 H 2.730201 1.089135 2.194774 2.804402 4.224609 45 H 3.309146 1.088467 2.179361 2.740312 4.203021 46 H 6.179547 4.280138 2.835942 2.184018 1.090971 47 H 6.878424 4.720482 3.532747 2.172013 1.091705 48 H 5.920401 4.258715 2.852743 2.182701 1.091069 16 17 18 19 20 16 C 0.000000 17 C 2.442623 0.000000 18 C 2.237387 1.371057 0.000000 19 C 7.756554 6.618683 5.709378 0.000000 20 C 3.607045 2.538499 1.473144 4.236309 0.000000 21 C 4.736391 3.030766 2.507335 3.720376 1.404891 22 C 5.993754 4.409815 3.780620 2.454267 2.428437 23 C 6.344382 5.215223 4.280872 1.428516 2.807794 24 C 5.558192 4.951844 3.773073 2.453873 2.428532 25 C 4.173114 3.771407 2.494542 3.721402 1.404026 26 C 3.892399 6.283813 5.799476 10.355643 6.813137 27 C 4.896044 7.267970 6.585693 10.569721 7.404147 28 C 6.147648 8.558860 7.934177 11.897121 8.778274 29 C 6.612161 9.036028 8.597441 12.963719 9.593189 30 C 5.910870 8.272453 8.018461 12.800470 9.153382 31 C 4.572563 6.913312 6.671377 11.568056 7.831907 32 H 6.861638 8.022870 7.212013 9.247739 7.372559 33 H 5.760498 7.662494 7.301058 11.479052 8.202059 34 H 2.437255 4.201011 3.193929 7.148920 3.813219 35 H 2.117253 4.266617 4.338893 9.823541 5.713598 36 H 3.498515 1.078104 2.214247 6.615620 2.943493 37 H 4.845249 2.742553 2.733271 4.581911 2.163437 38 H 6.878317 5.068088 4.650547 2.677896 3.408626 39 H 6.196274 5.888868 4.639727 2.677382 3.408855 40 H 3.798150 4.047130 2.698056 4.590586 2.153185 41 H 4.911059 7.161031 6.302864 9.799552 6.933591 42 H 7.673703 10.100438 9.669981 13.974402 10.658466 43 H 6.558323 8.839063 8.725126 13.701263 9.935657 44 H 3.380094 5.138297 5.040424 9.979548 6.186666 45 H 2.579288 3.956625 3.601668 8.240619 4.568693 46 H 2.785983 4.827499 4.216482 8.601097 5.110633 47 H 2.697675 4.502880 4.408095 9.446094 5.592304 48 H 3.448662 5.728900 5.423300 10.265618 6.546178 21 22 23 24 25 21 C 0.000000 22 C 1.385817 0.000000 23 C 2.414485 1.404012 0.000000 24 C 2.790112 2.427505 1.402662 0.000000 25 C 2.415432 2.790566 2.414815 1.387284 0.000000 26 C 8.091998 9.137261 9.094587 7.981228 6.766169 27 C 8.740557 9.650887 9.408103 8.182861 7.095119 28 C 10.119677 11.029293 10.759899 9.510951 8.447949 29 C 10.901908 11.910673 11.764300 10.566226 9.421862 30 C 10.399017 11.508999 11.525295 10.419860 9.184854 31 C 9.050875 10.185304 10.264502 9.212322 7.945251 32 H 8.133045 8.629470 8.425350 7.687559 7.132753 33 H 9.225017 10.213688 10.295521 9.391292 8.310396 34 H 5.145584 6.044250 5.895797 4.777218 3.582017 35 H 6.819169 8.091168 8.423488 7.563325 6.185718 36 H 2.933061 4.255649 5.284119 5.296651 4.299500 37 H 1.082702 2.129739 3.388840 3.872615 3.402846 38 H 2.144796 1.082673 2.159227 3.408949 3.873221 39 H 3.872925 3.409124 2.157836 1.082815 2.146338 40 H 3.396770 3.872196 3.393727 2.139242 1.081639 41 H 8.284729 9.080534 8.708590 7.434492 6.448542 42 H 11.974784 12.971815 12.795213 11.575842 10.453969 43 H 11.137794 12.300007 12.397199 11.335008 10.066788 44 H 7.156552 8.328414 8.654327 7.875203 6.626134 45 H 5.513202 6.622915 6.930416 6.207686 5.009420 46 H 6.467519 7.454963 7.336656 6.178428 4.949190 47 H 6.789638 7.945564 8.103997 7.138590 5.827768 48 H 7.853096 8.956695 8.960075 7.846026 6.563573 26 27 28 29 30 26 C 0.000000 27 C 1.398753 0.000000 28 C 2.408779 1.384135 0.000000 29 C 2.836917 2.433404 1.383899 0.000000 30 C 2.450482 2.788056 2.376423 1.392427 0.000000 31 C 1.396293 2.376825 2.712173 2.395262 1.384422 32 H 5.715272 5.737085 6.551061 7.289050 7.272057 33 H 3.178779 3.722114 4.135988 4.127357 3.631141 34 H 3.208924 3.611411 4.992571 5.888441 5.652738 35 H 2.793443 4.076797 5.036193 5.106478 4.150389 36 H 7.333430 8.340665 9.626799 10.073631 9.265167 37 H 8.397200 9.187187 10.555525 11.227195 10.600494 38 H 10.114228 10.673191 12.054956 12.908762 12.461777 39 H 8.200118 8.217701 9.490070 10.634593 10.629526 40 H 5.947194 6.161014 7.489220 8.508852 8.362126 41 H 2.150508 1.080216 2.142929 3.403546 3.868082 42 H 3.918837 3.408637 2.149270 1.082095 2.164077 43 H 3.415780 3.870026 3.372691 2.162453 1.082477 44 H 2.782429 4.036144 4.983310 5.059976 4.125322 45 H 3.478352 4.499196 5.727570 6.171776 5.474313 46 H 3.351804 3.693631 4.750197 5.439301 5.211754 47 H 4.020623 4.760087 5.657158 5.962551 5.388906 48 H 2.682451 3.235761 3.953661 4.238166 3.823230 31 32 33 34 35 31 C 0.000000 32 H 6.531002 0.000000 33 H 3.116397 4.167784 0.000000 34 H 4.456542 5.206747 5.046004 0.000000 35 H 2.876619 7.161592 4.768818 3.481227 0.000000 36 H 7.907303 8.805946 8.573557 5.241688 5.205088 37 H 9.227337 8.540902 9.387428 5.672057 6.835203 38 H 11.121087 9.366188 11.051499 7.064706 8.956892 39 H 9.499979 7.783513 9.676429 5.061650 8.098452 40 H 7.182537 6.781114 7.722080 2.800532 5.648590 41 H 3.365874 5.429476 4.286801 3.168029 4.553390 42 H 3.387547 8.067772 4.895053 6.938706 6.112618 43 H 2.136377 8.041712 4.123701 6.576032 4.621442 44 H 2.873781 5.156058 2.705395 3.678679 2.532985 45 H 4.146001 4.606650 3.803905 2.594251 3.015574 46 H 4.247420 7.637491 6.317393 2.691251 3.065916 47 H 4.415453 8.731068 6.836206 3.899744 2.496943 48 H 3.042227 8.027143 5.750455 3.764513 2.478384 36 37 38 39 40 36 H 0.000000 37 H 2.308981 0.000000 38 H 4.709876 2.450425 0.000000 39 H 6.309218 4.955405 4.304508 0.000000 40 H 4.775775 4.300601 4.954856 2.465505 0.000000 41 H 8.235008 8.840072 10.123414 7.369871 5.472487 42 H 11.134527 12.307148 13.975809 11.601944 9.520143 43 H 9.783365 11.258360 13.223129 11.595318 9.283570 44 H 6.017762 7.161630 9.132750 8.392798 6.184779 45 H 4.852472 5.609235 7.437235 6.775973 4.693711 46 H 5.837792 6.903302 8.476519 6.401312 4.077143 47 H 5.393639 6.976094 8.870265 7.554474 5.179133 48 H 6.723192 8.133927 9.942324 8.108509 5.732471 41 42 43 44 45 41 H 0.000000 42 H 4.287238 0.000000 43 H 4.950179 2.519611 0.000000 44 H 4.512578 6.060913 4.605684 0.000000 45 H 4.567717 7.230189 6.131674 1.765385 0.000000 46 H 3.561270 6.385900 6.033752 4.794815 4.460610 47 H 4.950288 6.871116 5.952920 4.885418 4.839254 48 H 3.621301 5.129953 4.502023 4.413687 4.755805 46 47 48 46 H 0.000000 47 H 1.770532 0.000000 48 H 1.772566 1.767015 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): 0.2255040 0.0705863 0.0649096 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 3100.7867993025 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-74903.chk" B after Tr= -0.009167 0.001252 -0.000741 Rot= 1.000000 -0.000022 -0.000114 0.000220 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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 215. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 3609 1043. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 385. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3645 149. Error on total polarization charges = 0.02222 SCF Done: E(RB3LYP) = -1795.82701356 A.U. after 11 cycles NFock= 11 Conv=0.47D-08 -V/T= 2.0034 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000148701 -0.000146235 0.000006399 2 9 0.000013809 0.000003972 -0.000018776 3 9 0.000007196 -0.000007225 0.000018621 4 8 0.000049225 -0.000100684 0.000117238 5 7 0.000191666 0.000141717 -0.000005532 6 7 -0.000003463 -0.000074955 0.000096952 7 7 0.000022254 0.000150634 -0.000124580 8 7 -0.000013728 -0.000051570 -0.000067525 9 7 0.000086983 -0.000133050 0.000224165 10 6 -0.000170411 -0.000144839 0.000012090 11 6 0.000083079 0.000035486 -0.000063468 12 6 -0.000097690 -0.000005207 0.000034990 13 6 0.000106885 0.000032826 -0.000066547 14 6 -0.000299452 -0.000018727 -0.000026289 15 6 0.000069773 -0.000000430 -0.000018296 16 6 0.000234309 0.000130956 0.000041151 17 6 0.000047521 0.000166666 -0.000016397 18 6 -0.000043233 -0.000067495 -0.000025706 19 6 -0.000080153 0.000206536 -0.000390590 20 6 -0.000070487 0.000013955 -0.000024973 21 6 -0.000058184 0.000021251 0.000085581 22 6 -0.000038401 0.000000623 0.000131065 23 6 -0.000053327 -0.000041283 0.000102265 24 6 0.000156824 -0.000076718 -0.000060495 25 6 0.000099748 -0.000002422 -0.000016943 26 6 -0.000087642 0.000082146 0.000011954 27 6 -0.000065291 0.000070164 -0.000002473 28 6 0.000133645 -0.000045152 -0.000031090 29 6 -0.000157841 0.000031578 0.000078591 30 6 0.000026035 0.000011288 -0.000072219 31 6 0.000073203 -0.000055322 0.000059032 32 1 -0.000021765 -0.000009239 -0.000015642 33 1 -0.000027951 -0.000027272 0.000058429 34 1 0.000036449 0.000004801 0.000010810 35 1 0.000008831 -0.000086452 0.000050800 36 1 0.000010050 0.000042614 0.000006652 37 1 0.000018332 -0.000046494 -0.000002612 38 1 -0.000031446 0.000013873 -0.000022641 39 1 -0.000019233 0.000006276 -0.000027038 40 1 0.000008177 -0.000012273 0.000022488 41 1 0.000013971 -0.000025655 -0.000029586 42 1 -0.000006214 0.000011850 -0.000023144 43 1 0.000027690 -0.000001504 -0.000008874 44 1 0.000032400 -0.000047106 0.000045926 45 1 -0.000022729 0.000021767 -0.000064650 46 1 -0.000027640 -0.000026717 -0.000010904 47 1 0.000007522 0.000038494 0.000002068 48 1 -0.000020596 0.000014553 0.000019721 ------------------------------------------------------------------- Cartesian Forces: Max 0.000390590 RMS 0.000083172 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000251014 RMS 0.000047731 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= -4.16D-06 DEPred=-5.37D-06 R= 7.73D-01 TightC=F SS= 1.41D+00 RLast= 2.58D-02 DXNew= 7.1352D-01 7.7379D-02 Trust test= 7.73D-01 RLast= 2.58D-02 DXMaxT set to 4.24D-01 ITU= 1 0 1 0 1 0 -1 1 0 Eigenvalues --- 0.00096 0.00232 0.00277 0.00662 0.00800 Eigenvalues --- 0.00931 0.01063 0.01252 0.01534 0.01577 Eigenvalues --- 0.01713 0.01761 0.01836 0.01929 0.02050 Eigenvalues --- 0.02056 0.02116 0.02121 0.02143 0.02155 Eigenvalues --- 0.02158 0.02164 0.02176 0.02188 0.02195 Eigenvalues --- 0.02201 0.02228 0.02236 0.02253 0.02268 Eigenvalues --- 0.02284 0.02334 0.02413 0.02480 0.02527 Eigenvalues --- 0.02704 0.03738 0.04310 0.04389 0.05022 Eigenvalues --- 0.05373 0.05464 0.05554 0.05626 0.05964 Eigenvalues --- 0.06879 0.07960 0.08546 0.09697 0.12842 Eigenvalues --- 0.15635 0.15932 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16002 Eigenvalues --- 0.16019 0.16044 0.16196 0.16323 0.17946 Eigenvalues --- 0.18170 0.19399 0.20763 0.22028 0.22175 Eigenvalues --- 0.22467 0.22898 0.23287 0.23595 0.23796 Eigenvalues --- 0.24120 0.24315 0.24665 0.24971 0.24999 Eigenvalues --- 0.25005 0.25033 0.25484 0.25589 0.25916 Eigenvalues --- 0.26594 0.26946 0.28342 0.28951 0.29329 Eigenvalues --- 0.29850 0.32247 0.33829 0.34576 0.34724 Eigenvalues --- 0.34750 0.34853 0.34974 0.35188 0.35445 Eigenvalues --- 0.35618 0.35645 0.35670 0.35700 0.35753 Eigenvalues --- 0.35813 0.35946 0.36126 0.36239 0.36525 Eigenvalues --- 0.37743 0.37934 0.41268 0.41574 0.42163 Eigenvalues --- 0.42334 0.42756 0.43705 0.45184 0.46087 Eigenvalues --- 0.46257 0.46418 0.46665 0.46863 0.47047 Eigenvalues --- 0.47996 0.48167 0.48641 0.49237 0.50583 Eigenvalues --- 0.51395 0.52235 0.53642 0.54015 0.58998 Eigenvalues --- 0.64220 0.64470 1.32050 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-6.72531497D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.01249 0.16641 0.32963 -0.19703 -0.21300 RFO-DIIS coefs: -0.02727 -0.02083 -0.01076 -0.03963 Iteration 1 RMS(Cart)= 0.00579321 RMS(Int)= 0.00000715 Iteration 2 RMS(Cart)= 0.00001410 RMS(Int)= 0.00000107 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000107 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30453 0.00008 -0.00069 0.00039 -0.00030 3.30423 R2 3.25913 -0.00005 0.00003 -0.00013 -0.00010 3.25903 R3 2.58376 -0.00002 0.00004 -0.00001 0.00003 2.58379 R4 2.57343 -0.00000 0.00028 -0.00022 0.00006 2.57349 R5 2.67884 0.00015 -0.00004 0.00011 0.00007 2.67891 R6 1.84514 0.00000 0.00004 -0.00008 -0.00004 1.84510 R7 2.57125 -0.00008 0.00006 -0.00014 -0.00008 2.57117 R8 2.54825 0.00004 -0.00013 0.00018 0.00005 2.54830 R9 2.75266 0.00010 -0.00021 0.00023 0.00002 2.75268 R10 2.49779 -0.00006 0.00013 -0.00009 0.00003 2.49782 R11 2.57339 0.00013 -0.00021 0.00022 0.00001 2.57340 R12 2.50294 -0.00005 0.00012 -0.00016 -0.00004 2.50290 R13 2.46292 -0.00002 0.00017 -0.00004 0.00013 2.46306 R14 2.61595 0.00002 -0.00009 0.00007 -0.00001 2.61594 R15 2.18595 0.00025 -0.00013 0.00016 0.00003 2.18598 R16 2.04018 -0.00003 0.00006 -0.00008 -0.00002 2.04016 R17 2.03833 -0.00003 0.00010 -0.00011 -0.00001 2.03832 R18 2.95197 0.00002 -0.00033 0.00032 -0.00001 2.95196 R19 2.05817 -0.00006 0.00014 -0.00020 -0.00006 2.05811 R20 2.05690 -0.00007 0.00021 -0.00022 -0.00001 2.05690 R21 2.97638 0.00016 -0.00066 0.00080 0.00013 2.97651 R22 2.89683 0.00004 -0.00005 0.00022 0.00017 2.89700 R23 2.91486 -0.00001 0.00004 -0.00005 -0.00001 2.91485 R24 2.85504 -0.00005 -0.00014 0.00005 -0.00009 2.85494 R25 2.06129 -0.00007 0.00016 -0.00025 -0.00009 2.06120 R26 2.06164 -0.00001 0.00002 -0.00002 -0.00000 2.06163 R27 2.06302 -0.00003 0.00007 -0.00011 -0.00004 2.06298 R28 2.06182 -0.00001 -0.00001 0.00001 0.00000 2.06183 R29 2.59092 0.00001 0.00013 -0.00003 0.00010 2.59102 R30 2.03732 -0.00001 -0.00002 0.00000 -0.00002 2.03730 R31 2.78384 0.00004 -0.00003 0.00009 0.00006 2.78390 R32 2.69950 -0.00013 0.00021 -0.00032 -0.00011 2.69940 R33 2.65486 0.00010 -0.00012 0.00025 0.00013 2.65499 R34 2.65322 0.00013 -0.00022 0.00035 0.00013 2.65335 R35 2.61881 0.00000 -0.00003 -0.00007 -0.00010 2.61871 R36 2.04601 -0.00003 0.00002 -0.00008 -0.00006 2.04595 R37 2.65320 0.00010 -0.00016 0.00029 0.00013 2.65333 R38 2.04596 -0.00002 0.00002 -0.00002 0.00001 2.04596 R39 2.65065 0.00006 -0.00015 0.00017 0.00001 2.65066 R40 2.62159 -0.00000 0.00006 -0.00009 -0.00002 2.62156 R41 2.04622 -0.00001 0.00001 0.00001 0.00002 2.04625 R42 2.04400 -0.00002 0.00001 -0.00005 -0.00004 2.04396 R43 2.64326 0.00002 -0.00003 0.00001 -0.00002 2.64324 R44 2.63861 -0.00006 0.00008 -0.00005 0.00003 2.63864 R45 2.61564 0.00000 -0.00002 0.00006 0.00004 2.61567 R46 2.04131 0.00001 -0.00005 0.00004 -0.00001 2.04130 R47 2.61519 0.00007 -0.00019 0.00018 -0.00001 2.61518 R48 2.63131 -0.00009 0.00021 -0.00023 -0.00002 2.63128 R49 2.04486 0.00002 -0.00006 0.00007 0.00001 2.04487 R50 2.61618 0.00004 -0.00009 0.00005 -0.00004 2.61614 R51 2.04558 -0.00002 0.00003 -0.00004 -0.00001 2.04557 A1 1.55987 -0.00005 0.00009 -0.00007 0.00003 1.55989 A2 1.87225 0.00006 0.00004 0.00021 0.00024 1.87249 A3 1.90586 0.00010 -0.00017 0.00026 0.00009 1.90595 A4 2.11749 -0.00009 0.00095 -0.00050 0.00044 2.11794 A5 2.25979 -0.00001 -0.00079 0.00025 -0.00055 2.25924 A6 1.79581 -0.00013 0.00032 -0.00045 -0.00012 1.79568 A7 1.79363 -0.00013 0.00031 -0.00038 -0.00007 1.79356 A8 1.96652 -0.00004 0.00001 -0.00012 -0.00012 1.96640 A9 2.00155 0.00014 -0.00040 0.00052 0.00012 2.00166 A10 2.12617 -0.00007 0.00016 -0.00029 -0.00013 2.12604 A11 2.15544 -0.00007 0.00025 -0.00023 0.00001 2.15546 A12 1.92792 0.00001 -0.00006 0.00005 -0.00002 1.92791 A13 2.15111 -0.00006 0.00030 -0.00033 -0.00003 2.15108 A14 2.20410 0.00005 -0.00023 0.00028 0.00005 2.20415 A15 1.98759 -0.00005 0.00022 -0.00002 0.00019 1.98778 A16 1.89057 0.00002 -0.00092 0.00056 -0.00036 1.89020 A17 1.85538 0.00003 0.00059 -0.00003 0.00056 1.85595 A18 1.92826 0.00002 -0.00032 0.00016 -0.00016 1.92810 A19 1.90786 0.00000 0.00021 -0.00027 -0.00006 1.90780 A20 1.89070 -0.00002 0.00027 -0.00042 -0.00016 1.89054 A21 1.91378 -0.00000 -0.00006 0.00005 -0.00001 1.91377 A22 1.92462 -0.00004 0.00000 -0.00014 -0.00014 1.92448 A23 1.86710 0.00005 0.00018 0.00004 0.00021 1.86731 A24 1.89993 0.00003 -0.00017 0.00018 0.00001 1.89993 A25 1.92562 -0.00007 0.00013 -0.00022 -0.00010 1.92552 A26 1.93275 0.00003 -0.00006 0.00010 0.00003 1.93279 A27 1.96061 -0.00000 0.00017 -0.00025 -0.00009 1.96053 A28 1.93536 -0.00008 -0.00008 -0.00021 -0.00030 1.93507 A29 1.87799 0.00006 -0.00038 0.00075 0.00037 1.87837 A30 1.91270 0.00007 -0.00046 0.00050 0.00004 1.91274 A31 1.89237 -0.00004 0.00024 -0.00030 -0.00006 1.89232 A32 1.88236 -0.00001 0.00054 -0.00050 0.00004 1.88240 A33 1.93552 0.00007 -0.00025 0.00036 0.00011 1.93563 A34 1.91819 -0.00005 0.00018 -0.00032 -0.00014 1.91805 A35 1.93359 -0.00003 0.00014 -0.00012 0.00001 1.93360 A36 1.89232 -0.00001 -0.00006 0.00003 -0.00003 1.89229 A37 1.89632 0.00000 -0.00015 0.00018 0.00003 1.89635 A38 1.88669 0.00001 0.00015 -0.00013 0.00002 1.88671 A39 1.97977 0.00004 0.00008 0.00003 0.00011 1.97989 A40 2.13812 -0.00008 0.00086 -0.00043 0.00042 2.13854 A41 2.16506 0.00004 -0.00094 0.00039 -0.00055 2.16451 A42 1.93071 0.00005 -0.00005 0.00005 0.00000 1.93071 A43 2.10069 -0.00003 -0.00021 -0.00002 -0.00023 2.10046 A44 2.25162 -0.00002 0.00026 -0.00004 0.00022 2.25184 A45 1.98783 -0.00000 -0.00013 0.00012 -0.00001 1.98782 A46 2.09009 0.00002 -0.00003 0.00001 -0.00003 2.09007 A47 2.20514 -0.00002 0.00016 -0.00012 0.00004 2.20518 A48 2.11495 -0.00001 0.00010 -0.00006 0.00003 2.11499 A49 2.09802 0.00001 0.00010 -0.00007 0.00003 2.09805 A50 2.07021 0.00000 -0.00020 0.00013 -0.00007 2.07014 A51 2.11114 -0.00001 0.00012 -0.00008 0.00004 2.11118 A52 2.09950 0.00002 0.00000 0.00018 0.00019 2.09969 A53 2.07246 -0.00001 -0.00012 -0.00010 -0.00022 2.07223 A54 2.09211 -0.00004 0.00017 -0.00021 -0.00004 2.09207 A55 2.09713 -0.00002 0.00008 -0.00017 -0.00008 2.09704 A56 2.09392 0.00006 -0.00026 0.00038 0.00012 2.09404 A57 2.09608 0.00000 0.00015 -0.00017 -0.00002 2.09606 A58 2.09718 -0.00009 0.00021 -0.00027 -0.00006 2.09712 A59 2.08992 0.00009 -0.00036 0.00044 0.00008 2.09000 A60 2.09244 -0.00007 0.00026 -0.00033 -0.00007 2.09237 A61 2.09344 0.00007 -0.00027 0.00039 0.00012 2.09356 A62 2.09730 0.00000 0.00001 -0.00006 -0.00005 2.09725 A63 2.11052 0.00003 0.00001 0.00006 0.00006 2.11058 A64 2.08542 0.00000 -0.00003 0.00009 0.00006 2.08548 A65 2.08722 -0.00003 0.00002 -0.00015 -0.00013 2.08709 A66 2.10074 0.00001 0.00013 -0.00008 0.00005 2.10080 A67 2.14903 0.00003 -0.00025 0.00026 0.00001 2.14904 A68 2.03338 -0.00004 0.00012 -0.00018 -0.00006 2.03332 A69 2.09255 0.00005 -0.00023 0.00024 0.00001 2.09256 A70 2.09071 0.00001 -0.00001 -0.00000 -0.00001 2.09070 A71 2.09992 -0.00006 0.00024 -0.00024 -0.00000 2.09992 A72 2.06414 0.00000 -0.00009 0.00007 -0.00002 2.06412 A73 2.07107 0.00006 -0.00020 0.00022 0.00002 2.07109 A74 2.14798 -0.00006 0.00030 -0.00029 0.00000 2.14798 A75 2.05480 0.00002 -0.00015 0.00016 0.00001 2.05481 A76 2.10823 -0.00000 0.00008 -0.00008 -0.00000 2.10823 A77 2.12015 -0.00002 0.00007 -0.00007 -0.00000 2.12015 A78 2.08070 0.00000 -0.00000 -0.00003 -0.00003 2.08066 A79 2.11688 -0.00003 0.00008 -0.00010 -0.00002 2.11687 A80 2.08560 0.00002 -0.00008 0.00013 0.00005 2.08565 A81 2.08220 0.00000 -0.00014 0.00010 -0.00004 2.08216 A82 2.04403 -0.00003 0.00017 -0.00021 -0.00004 2.04399 A83 2.15696 0.00003 -0.00003 0.00010 0.00007 2.15703 A84 3.14387 -0.00022 -0.00020 -0.00213 -0.00233 3.14154 A85 3.14093 0.00008 0.00030 0.00207 0.00237 3.14330 D1 -0.00230 0.00008 0.00094 0.00047 0.00141 -0.00090 D2 3.11691 0.00005 0.00081 -0.00001 0.00080 3.11772 D3 0.00839 -0.00009 -0.00097 -0.00073 -0.00171 0.00669 D4 -3.11540 -0.00004 -0.00087 -0.00033 -0.00119 -3.11659 D5 1.32457 0.00001 0.00396 -0.00130 0.00266 1.32723 D6 -0.76726 -0.00000 0.00421 -0.00146 0.00275 -0.76451 D7 -2.87028 -0.00004 0.00418 -0.00152 0.00266 -2.86762 D8 -0.00406 -0.00001 -0.00040 0.00013 -0.00027 -0.00433 D9 -3.13689 -0.00001 0.00153 -0.00029 0.00126 -3.13563 D10 0.00407 -0.00000 0.00039 -0.00012 0.00026 0.00433 D11 -3.12744 0.00002 -0.00047 0.00053 0.00005 -3.12738 D12 3.13596 0.00001 -0.00175 0.00033 -0.00142 3.13454 D13 0.00446 0.00002 -0.00261 0.00098 -0.00163 0.00283 D14 -1.61736 0.00001 0.00325 0.00040 0.00364 -1.61372 D15 2.51302 0.00001 0.00420 -0.00021 0.00399 2.51702 D16 0.48438 0.00001 0.00404 0.00003 0.00407 0.48845 D17 1.53496 0.00001 0.00561 -0.00011 0.00551 1.54046 D18 -0.61784 -0.00000 0.00657 -0.00071 0.00586 -0.61199 D19 -2.64648 0.00000 0.00640 -0.00048 0.00593 -2.64055 D20 0.00287 0.00001 0.00029 -0.00009 0.00020 0.00308 D21 3.13732 0.00000 0.00009 0.00005 0.00014 3.13746 D22 -0.00054 -0.00001 -0.00007 0.00002 -0.00005 -0.00059 D23 -3.13485 -0.00000 0.00014 -0.00012 0.00001 -3.13484 D24 -0.00215 0.00001 -0.00019 0.00007 -0.00013 -0.00228 D25 3.12898 -0.00001 0.00070 -0.00062 0.00009 3.12907 D26 -0.00448 -0.00005 -0.00064 -0.00006 -0.00070 -0.00518 D27 -3.12329 -0.00001 -0.00053 0.00043 -0.00010 -3.12340 D28 0.01129 -0.00002 -0.00014 -0.00053 -0.00067 0.01062 D29 3.13730 0.00000 0.00017 -0.00042 -0.00024 3.13706 D30 0.95600 0.00003 0.00373 -0.00083 0.00290 0.95889 D31 3.06286 -0.00001 0.00358 -0.00087 0.00271 3.06558 D32 -1.09612 0.00000 0.00347 -0.00077 0.00270 -1.09342 D33 3.08816 0.00003 0.00243 0.00000 0.00243 3.09059 D34 -1.08816 -0.00000 0.00229 -0.00003 0.00225 -1.08591 D35 1.03604 0.00001 0.00218 0.00006 0.00224 1.03828 D36 -1.11603 0.00001 0.00269 -0.00059 0.00210 -1.11393 D37 0.99083 -0.00002 0.00255 -0.00063 0.00192 0.99275 D38 3.11504 -0.00001 0.00244 -0.00053 0.00191 3.11695 D39 -1.09216 -0.00004 0.00032 -0.00026 0.00006 -1.09210 D40 1.05474 -0.00002 -0.00022 0.00005 -0.00017 1.05457 D41 3.10950 -0.00004 0.00017 -0.00023 -0.00006 3.10943 D42 3.09084 -0.00004 0.00051 -0.00035 0.00016 3.09100 D43 -1.04544 -0.00001 -0.00003 -0.00004 -0.00007 -1.04551 D44 1.00931 -0.00003 0.00035 -0.00031 0.00004 1.00935 D45 0.97098 0.00001 0.00050 -0.00025 0.00026 0.97123 D46 3.11788 0.00003 -0.00004 0.00006 0.00003 3.11790 D47 -1.11055 0.00002 0.00035 -0.00021 0.00013 -1.11042 D48 -0.01551 0.00001 0.00002 0.00024 0.00026 -0.01525 D49 3.13544 0.00001 0.00024 -0.00013 0.00010 3.13554 D50 2.06519 -0.00000 0.00012 0.00019 0.00031 2.06551 D51 -1.06704 0.00000 0.00034 -0.00018 0.00016 -1.06689 D52 -2.11334 0.00001 -0.00005 0.00033 0.00028 -2.11306 D53 1.03761 0.00001 0.00016 -0.00004 0.00012 1.03774 D54 1.03332 -0.00003 -0.00103 0.00116 0.00013 1.03345 D55 3.12540 -0.00002 -0.00115 0.00122 0.00007 3.12547 D56 -1.07392 -0.00005 -0.00077 0.00078 0.00001 -1.07392 D57 -1.12627 0.00003 -0.00071 0.00125 0.00054 -1.12572 D58 0.96581 0.00004 -0.00082 0.00131 0.00048 0.96629 D59 3.04968 0.00001 -0.00045 0.00087 0.00042 3.05010 D60 3.10642 0.00003 -0.00124 0.00174 0.00050 3.10692 D61 -1.08469 0.00003 -0.00136 0.00180 0.00044 -1.08425 D62 0.99918 -0.00000 -0.00098 0.00136 0.00038 0.99956 D63 2.32382 0.00004 -0.00482 0.00174 -0.00308 2.32074 D64 -0.84255 0.00000 -0.00494 0.00121 -0.00373 -0.84629 D65 -1.78504 0.00003 -0.00499 0.00163 -0.00336 -1.78840 D66 1.33177 -0.00001 -0.00512 0.00110 -0.00402 1.32775 D67 0.27172 0.00001 -0.00464 0.00126 -0.00338 0.26834 D68 -2.89465 -0.00003 -0.00477 0.00073 -0.00404 -2.89869 D69 -0.01277 0.00008 0.00085 0.00087 0.00171 -0.01106 D70 -3.13757 0.00006 0.00051 0.00075 0.00125 -3.13631 D71 3.10906 0.00003 0.00072 0.00041 0.00113 3.11019 D72 -0.01574 0.00000 0.00038 0.00029 0.00068 -0.01506 D73 2.88702 0.00004 0.00538 0.00257 0.00794 2.89497 D74 -0.25770 0.00004 0.00541 0.00241 0.00781 -0.24989 D75 -0.27226 0.00006 0.00573 0.00269 0.00843 -0.26383 D76 2.86620 0.00006 0.00576 0.00253 0.00830 2.87450 D77 3.12946 0.00000 0.00029 -0.00008 0.00021 3.12968 D78 -0.02717 0.00002 0.00033 0.00050 0.00083 -0.02634 D79 -0.00904 0.00000 0.00026 0.00008 0.00034 -0.00870 D80 3.11751 0.00002 0.00030 0.00065 0.00095 3.11846 D81 -3.13145 -0.00000 -0.00025 0.00004 -0.00021 -3.13167 D82 0.00219 -0.00000 -0.00011 -0.00001 -0.00012 0.00206 D83 0.00708 -0.00000 -0.00022 -0.00012 -0.00034 0.00675 D84 3.14073 -0.00000 -0.00008 -0.00017 -0.00025 3.14048 D85 0.00521 0.00000 -0.00014 0.00006 -0.00008 0.00513 D86 3.13858 0.00000 -0.00006 0.00021 0.00015 3.13872 D87 -3.12157 -0.00001 -0.00018 -0.00051 -0.00069 -3.12226 D88 0.01180 -0.00001 -0.00010 -0.00036 -0.00046 0.01133 D89 3.13998 -0.00001 0.00001 -0.00009 -0.00007 3.13990 D90 0.00073 -0.00000 -0.00002 -0.00016 -0.00018 0.00054 D91 0.00660 -0.00001 -0.00007 -0.00023 -0.00030 0.00629 D92 -3.13266 -0.00001 -0.00010 -0.00031 -0.00041 -3.13307 D93 3.14128 0.00001 0.00003 0.00005 0.00008 3.14136 D94 0.00245 0.00001 -0.00010 0.00013 0.00003 0.00247 D95 -0.00265 0.00000 0.00006 0.00012 0.00019 -0.00247 D96 -3.14149 0.00000 -0.00007 0.00020 0.00014 -3.14135 D97 -0.00133 -0.00000 0.00006 0.00002 0.00008 -0.00125 D98 -3.13496 -0.00000 -0.00008 0.00007 -0.00001 -3.13497 D99 3.13750 -0.00000 0.00019 -0.00006 0.00013 3.13763 D100 0.00387 -0.00000 0.00005 -0.00001 0.00004 0.00391 D101 -3.13347 0.00000 -0.00009 -0.00011 -0.00019 -3.13366 D102 0.01021 0.00001 -0.00019 0.00015 -0.00004 0.01017 D103 -0.00063 -0.00000 -0.00029 0.00025 -0.00005 -0.00068 D104 -3.14013 0.00001 -0.00040 0.00050 0.00011 -3.14003 D105 -0.00618 0.00000 -0.00012 0.00046 0.00035 -0.00583 D106 3.13477 -0.00000 0.00019 0.00001 0.00021 3.13498 D107 -3.13875 0.00001 0.00009 0.00010 0.00020 -3.13855 D108 0.00220 0.00000 0.00040 -0.00035 0.00006 0.00226 D109 3.14061 0.00000 0.00006 -0.00004 0.00002 3.14063 D110 -0.00101 -0.00000 0.00009 -0.00012 -0.00003 -0.00104 D111 -0.00309 -0.00001 0.00017 -0.00030 -0.00013 -0.00321 D112 3.13848 -0.00001 0.00020 -0.00038 -0.00018 3.13830 D113 -3.14048 0.00000 0.00006 -0.00002 0.00004 -3.14044 D114 0.00120 -0.00000 0.00012 -0.00013 -0.00001 0.00119 D115 0.00114 0.00001 0.00003 0.00007 0.00009 0.00123 D116 -3.14037 0.00000 0.00009 -0.00005 0.00004 -3.14033 D117 0.00038 -0.00001 0.00007 -0.00015 -0.00008 0.00030 D118 -3.14064 -0.00001 0.00012 -0.00020 -0.00008 -3.14072 D119 -3.14130 0.00000 0.00000 -0.00004 -0.00003 -3.14133 D120 0.00086 -0.00000 0.00006 -0.00009 -0.00003 0.00084 D121 3.13886 -0.00000 0.00001 -0.00014 -0.00013 3.13873 D122 -0.00211 0.00000 -0.00029 0.00030 0.00001 -0.00210 D123 -0.00329 0.00000 -0.00005 -0.00008 -0.00013 -0.00343 D124 3.13893 0.00000 -0.00035 0.00036 0.00000 3.13893 Item Value Threshold Converged? Maximum Force 0.000251 0.000450 YES RMS Force 0.000048 0.000300 YES Maximum Displacement 0.027867 0.001800 NO RMS Displacement 0.005794 0.001200 NO Predicted change in Energy=-2.453686D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.935221 8.069809 6.760893 2 9 0 -1.991488 10.800202 2.724242 3 9 0 2.436261 9.280188 -0.048289 4 8 0 1.113756 8.456438 4.497956 5 7 0 1.101009 11.304468 5.056981 6 7 0 2.118229 11.120968 5.941759 7 7 0 2.605427 12.813206 4.526092 8 7 0 -0.480967 7.371955 6.518258 9 7 0 3.721907 4.023298 11.953470 10 6 0 2.992554 12.044434 5.581352 11 6 0 1.413363 12.319847 4.226379 12 6 0 -0.100094 10.481559 5.101840 13 6 0 -0.037755 9.220533 4.182000 14 6 0 -1.339803 8.362732 4.405141 15 6 0 -1.394993 7.129741 3.479991 16 6 0 -1.452979 7.920863 5.845410 17 6 0 -2.151798 7.338930 8.112310 18 6 0 -0.848446 7.038634 7.810593 19 6 0 2.952748 4.534983 11.257273 20 6 0 0.131220 6.402268 8.708114 21 6 0 -0.097831 6.317092 10.091658 22 6 0 0.820326 5.705043 10.929943 23 6 0 2.001981 5.165138 10.397365 24 6 0 2.246107 5.249434 9.018678 25 6 0 1.318759 5.862395 8.188721 26 6 0 0.091555 9.638963 2.712863 27 6 0 1.215982 9.267843 1.968272 28 6 0 1.327097 9.658937 0.645177 29 6 0 0.365327 10.414606 -0.002221 30 6 0 -0.760073 10.792345 0.725523 31 6 0 -0.870706 10.402856 2.049392 32 1 0 3.932162 12.170964 6.097763 33 1 0 0.757989 12.665696 3.442595 34 1 0 0.927328 7.981444 5.330393 35 1 0 -2.196929 8.999460 4.182360 36 1 0 -2.694952 7.162041 9.026631 37 1 0 -0.994209 6.743187 10.524234 38 1 0 0.631765 5.649089 11.994603 39 1 0 3.156206 4.833979 8.604395 40 1 0 1.509106 5.919220 7.125504 41 1 0 1.992861 8.675158 2.428751 42 1 0 0.489491 10.699016 -1.038868 43 1 0 -1.548062 11.382912 0.276026 44 1 0 -0.952208 11.105431 4.835695 45 1 0 -0.216872 10.166451 6.137128 46 1 0 -0.534036 6.480356 3.645113 47 1 0 -2.302571 6.556512 3.678691 48 1 0 -1.407883 7.432384 2.431813 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.963893 0.000000 3 F 8.756872 5.440803 0.000000 4 O 4.654522 4.275725 4.805823 0.000000 5 N 5.445869 3.906340 5.651937 2.902403 0.000000 6 N 5.959690 5.229252 6.274575 3.192687 1.360604 7 N 7.628429 5.332023 5.782370 4.605138 2.195770 8 N 2.563052 5.331895 7.434454 2.793002 4.483597 9 N 9.362396 12.796404 13.165485 9.057587 10.365622 10 C 7.233773 5.878083 6.296299 4.192534 2.097727 11 C 6.587622 4.019794 5.344029 3.884514 1.348502 12 C 4.075161 3.054812 5.865171 2.437052 1.456654 13 C 4.046006 2.904735 4.900986 1.417619 2.530842 14 C 2.860198 3.031728 5.910450 2.457101 3.877663 15 C 3.744376 3.794635 5.634864 3.014996 5.113245 16 C 1.748523 4.280452 7.190942 2.947983 4.311991 17 C 1.724605 6.406042 9.561074 4.997621 5.970032 18 C 2.553394 6.428601 8.807718 4.102922 5.438759 19 C 8.208569 11.683795 12.271898 8.027956 9.364748 20 C 3.996927 7.723629 9.501065 4.786484 6.188929 21 C 4.713469 8.829667 10.863705 6.110176 7.187428 22 C 6.089107 10.059845 11.658237 7.001909 8.119362 23 C 6.785057 10.323689 11.235387 6.813562 8.186748 24 C 6.316507 9.401498 9.924365 5.657210 7.325963 25 C 5.000772 8.074665 8.987684 4.515843 6.282625 26 C 5.292463 2.384885 3.640100 2.372723 3.047589 27 C 6.452673 3.634209 2.357065 2.658595 3.701511 28 C 7.621986 4.078971 1.361834 4.041711 4.714117 29 C 7.882348 3.624481 2.361736 4.964490 5.189278 30 C 6.969158 2.347621 3.619662 4.816528 4.742091 31 C 5.648325 1.367281 4.073903 3.704335 3.707581 32 H 8.026217 6.953363 6.954730 4.929554 3.138387 33 H 6.765580 3.399370 5.144369 4.354102 2.139356 34 H 4.119882 4.822541 5.735315 0.976384 3.338773 35 H 2.838689 2.326153 6.280418 3.369734 4.117575 36 H 2.452619 7.311032 10.638142 6.057278 6.879473 37 H 4.437362 8.848379 11.400998 6.610202 7.422000 38 H 6.780485 10.924972 12.707176 8.019553 8.962929 39 H 7.139648 9.832130 9.754796 5.844370 7.659975 40 H 4.950759 7.446426 7.976154 3.673934 5.783272 41 H 6.589378 4.525281 2.588125 2.258822 3.823123 42 H 8.915023 4.508491 2.604656 6.006270 6.156289 43 H 7.413121 2.555375 4.516798 5.785691 5.466376 44 H 4.105330 2.373078 6.218242 3.376305 2.074677 45 H 3.489185 3.898550 6.788518 2.716910 2.049052 46 H 4.242657 4.651155 5.504811 2.710619 5.285716 47 H 3.491458 4.360809 6.615537 3.994021 6.002261 48 H 4.634653 3.430497 4.933835 3.417059 5.308397 6 7 8 9 10 6 N 0.000000 7 N 2.259457 0.000000 8 N 4.598181 6.565193 0.000000 9 N 9.438716 11.561789 7.643244 0.000000 10 C 1.321789 1.361783 5.897050 10.270076 0.000000 11 C 2.208320 1.324480 5.772593 11.570222 2.098963 12 C 2.456678 3.617721 3.438160 10.161775 3.498140 13 C 3.369966 4.473490 3.011939 10.076808 4.372113 14 C 4.682632 5.948629 2.486866 10.071190 5.805835 15 C 5.859430 7.028475 3.182008 10.374608 6.915236 16 C 4.796195 6.492017 1.303393 8.903868 6.069294 17 C 6.103133 8.090725 2.309495 7.761980 7.416998 18 C 5.381371 7.487514 1.384296 6.866135 6.691848 19 C 8.504487 10.675131 6.503620 1.156770 9.413263 20 C 5.819541 8.044323 2.471950 5.393038 7.056763 21 C 6.723824 8.971211 3.745493 4.828896 7.918067 22 C 7.476548 9.732516 4.892333 3.506429 8.574023 23 C 7.438941 9.660691 5.107107 2.585229 8.455763 24 C 6.630135 8.804720 4.265457 3.506337 7.651432 25 C 5.774130 7.961416 2.882401 4.830189 6.915025 26 C 4.090174 4.436572 4.466334 11.406313 4.736066 27 C 4.476240 4.587221 5.213098 11.553748 4.890809 28 C 5.551325 5.161884 6.556864 12.859745 5.729762 29 C 6.237188 5.592580 7.245039 13.966173 6.382394 30 C 5.966719 5.463954 6.732960 13.855502 6.263307 31 C 4.959833 4.901768 5.413781 12.644430 5.485827 32 H 2.101709 2.154727 6.533224 10.035835 1.079608 33 H 3.237632 2.146800 6.246471 12.486426 3.154921 34 H 3.413007 5.177725 1.940566 8.206202 4.564649 35 H 5.120241 6.142103 3.324112 10.962890 6.177360 36 H 6.953866 8.960163 3.352273 7.719727 8.249571 37 H 7.060546 9.261761 4.087372 5.628701 8.272217 38 H 8.293850 10.535586 5.847802 3.491973 9.359676 39 H 6.906030 8.977972 4.901257 3.491922 7.820245 40 H 5.369401 7.448887 2.537632 5.639172 6.488703 41 H 4.282398 4.679479 4.954011 10.740097 4.721261 42 H 7.180528 6.317892 8.313920 14.960433 7.204359 43 H 6.753580 6.112305 7.496128 14.774952 7.014363 44 H 3.263618 3.958423 4.122127 11.075500 4.122970 45 H 2.530212 4.191196 2.832705 9.331782 3.759804 46 H 5.817591 7.123015 3.008774 9.652926 6.866208 47 H 6.745310 7.997047 3.470782 10.544357 7.859756 48 H 6.193451 7.031778 4.190687 11.340131 7.110165 11 12 13 14 15 11 C 0.000000 12 C 2.536984 0.000000 13 C 3.422493 1.562108 0.000000 14 C 4.823965 2.551803 1.575101 0.000000 15 C 5.948207 3.942315 2.589657 1.542471 0.000000 16 C 5.494383 2.990043 2.541443 1.510772 2.494883 17 C 7.253989 4.811292 4.843237 3.930726 4.698392 18 C 6.771527 4.444222 4.310985 3.686702 4.365905 19 C 10.602230 9.086857 8.997609 8.945914 9.280180 20 C 7.533099 5.449710 5.334499 4.952061 5.494708 21 C 8.527501 6.499313 6.584651 6.169572 6.786543 22 C 9.436371 7.591381 7.657004 7.369024 7.901847 23 C 9.466647 7.792666 7.696591 7.569602 7.952934 24 C 8.581977 6.944164 6.661764 6.620883 6.889863 25 C 7.576793 5.733992 5.401022 5.256912 5.580570 26 C 3.350381 2.540455 1.533026 2.557607 3.015710 27 C 3.801676 3.608935 2.544540 3.645489 3.697832 28 C 4.462387 4.751361 3.816299 4.788511 4.673626 29 C 4.754933 5.125675 4.369896 5.151941 5.100477 30 C 4.394666 4.436701 3.865174 4.447325 4.626542 31 C 3.692032 3.149203 2.576764 3.151462 3.610370 32 H 3.141431 4.483865 5.304284 6.720210 7.787506 33 H 1.078631 2.873996 3.612350 4.882901 5.939994 34 H 4.502978 2.712639 1.945644 2.478176 3.089104 35 H 4.905213 2.727412 2.170463 1.090742 2.152272 36 H 8.156202 5.758165 5.896485 4.963493 5.697030 37 H 8.749772 6.646595 6.875753 6.339216 7.066216 38 H 10.269138 8.449767 8.616277 8.297642 8.876862 39 H 8.845493 7.400442 7.000059 7.092245 7.227963 40 H 7.027241 5.244014 4.685687 4.635451 4.815487 41 H 4.105003 3.845641 2.737648 3.887207 3.869235 42 H 5.586006 6.172778 5.451730 6.200142 6.058968 43 H 5.025254 5.118352 4.713125 5.120005 5.327128 44 H 2.728003 1.089104 2.194626 2.803213 4.223755 45 H 3.308435 1.088463 2.179305 2.741196 4.203565 46 H 6.183032 4.280185 2.836038 2.184088 1.090969 47 H 6.879256 4.720408 3.532665 2.171885 1.091683 48 H 5.921756 4.258735 2.852697 2.182706 1.091071 16 17 18 19 20 16 C 0.000000 17 C 2.442505 0.000000 18 C 2.237350 1.371108 0.000000 19 C 7.756474 6.618859 5.709374 0.000000 20 C 3.607062 2.538600 1.473178 4.236270 0.000000 21 C 4.736996 3.029975 2.507449 3.720296 1.404960 22 C 5.994185 4.409327 3.780689 2.454263 2.428479 23 C 6.344373 5.215432 4.280924 1.428459 2.807811 24 C 5.557824 4.952682 3.773190 2.453791 2.428625 25 C 4.172641 3.772368 2.494654 3.721284 1.404094 26 C 3.892339 6.283057 5.799325 10.355867 6.813282 27 C 4.895907 7.267176 6.585131 10.568910 7.403628 28 C 6.147532 8.558225 7.933610 11.895976 8.777641 29 C 6.612093 9.035558 8.597122 12.963060 9.592894 30 C 5.910903 8.272098 8.018502 12.800679 9.153631 31 C 4.572645 6.912873 6.671576 11.568743 7.832442 32 H 6.864896 8.026302 7.220029 9.267579 7.385049 33 H 5.759804 7.658167 7.302319 11.488893 8.206647 34 H 2.436140 4.199155 3.192751 7.149009 3.812688 35 H 2.117207 4.266603 4.339046 9.823702 5.713855 36 H 3.498353 1.078095 2.214399 6.616171 2.943800 37 H 4.846523 2.740857 2.733566 4.581701 2.163587 38 H 6.878931 5.067147 4.650569 2.678031 3.408640 39 H 6.195599 5.889977 4.639813 2.677416 3.408933 40 H 3.797258 4.048651 2.698237 4.590395 2.153267 41 H 4.910839 7.160066 6.302021 9.798226 6.932687 42 H 7.673630 10.100031 9.669613 13.973476 10.658051 43 H 6.558419 8.838870 8.725361 13.701796 9.936142 44 H 3.378131 5.134370 5.039804 9.982792 6.187827 45 H 2.579870 3.954763 3.603139 8.244745 4.571675 46 H 2.785825 4.828059 4.214469 8.595762 5.107117 47 H 2.697764 4.504652 4.406760 9.441391 5.589475 48 H 3.448664 5.729763 5.422110 10.261519 6.543847 21 22 23 24 25 21 C 0.000000 22 C 1.385763 0.000000 23 C 2.414470 1.404081 0.000000 24 C 2.790202 2.427625 1.402670 0.000000 25 C 2.415502 2.790608 2.414760 1.387272 0.000000 26 C 8.094277 9.139324 9.094856 7.979559 6.764135 27 C 8.741993 9.652027 9.407422 8.180280 7.092364 28 C 10.120986 11.030254 10.758944 9.508092 8.445050 29 C 10.903694 11.912146 11.763798 10.563757 9.419299 30 C 10.401488 11.511234 11.525578 10.418129 9.182880 31 C 9.053665 10.187896 10.265217 9.211038 7.943608 32 H 8.152292 8.651106 8.443565 7.699488 7.141431 33 H 9.232943 10.223256 10.304112 9.397241 8.314149 34 H 5.146908 6.045528 5.895818 4.775616 3.579613 35 H 6.820639 8.092397 8.423726 7.562621 6.184834 36 H 2.931426 4.254718 5.284668 5.298320 4.301285 37 H 1.082669 2.129527 3.388730 3.872680 3.402975 38 H 2.144700 1.082676 2.159368 3.409099 3.873267 39 H 3.873027 3.409290 2.157925 1.082827 2.146307 40 H 3.396854 3.872214 3.393617 2.139133 1.081615 41 H 8.285627 9.081117 8.707419 7.431477 6.445410 42 H 11.976427 12.973112 12.794485 11.573153 10.451267 43 H 11.140572 12.302577 12.397783 11.333545 10.065064 44 H 7.161236 8.333423 8.657165 7.875232 6.624916 45 H 5.519968 6.629557 6.934412 6.208595 5.009202 46 H 6.463348 7.450111 7.331718 6.174104 4.945614 47 H 6.785598 7.940916 8.099733 7.135431 5.825479 48 H 7.850690 8.953593 8.956428 7.842429 6.560597 26 27 28 29 30 26 C 0.000000 27 C 1.398742 0.000000 28 C 2.408794 1.384154 0.000000 29 C 2.836945 2.433418 1.383893 0.000000 30 C 2.450527 2.788068 2.376414 1.392416 0.000000 31 C 1.396307 2.376784 2.712116 2.395210 1.384403 32 H 5.711291 5.732228 6.544260 7.281271 7.264890 33 H 3.183985 3.732129 4.146086 4.133806 3.632690 34 H 3.208948 3.611371 4.992499 5.888369 5.652726 35 H 2.793841 4.077030 5.036401 5.106713 4.150749 36 H 7.332355 8.339678 9.626014 10.072967 9.264516 37 H 8.401305 9.190392 10.558685 11.230936 10.604963 38 H 10.117392 10.675392 12.057024 12.911426 12.465250 39 H 8.196957 8.213510 9.485516 10.630440 10.626194 40 H 5.942840 6.155992 7.484201 8.504187 8.358007 41 H 2.150489 1.080212 2.142942 3.403553 3.868089 42 H 3.918870 3.408656 2.149268 1.082100 2.164068 43 H 3.415828 3.870033 3.372670 2.162428 1.082471 44 H 2.783233 4.037312 4.984779 5.061479 4.126555 45 H 3.478357 4.498881 5.727385 6.171884 5.474695 46 H 3.352200 3.693838 4.750454 5.439689 5.212326 47 H 4.020717 4.759944 5.657008 5.962524 5.389136 48 H 2.682590 3.235498 3.953445 4.238212 3.823666 31 32 33 34 35 31 C 0.000000 32 H 6.525570 0.000000 33 H 3.116746 4.167739 0.000000 34 H 4.456583 5.212481 5.053184 0.000000 35 H 2.877141 7.161911 4.766558 3.480707 0.000000 36 H 7.906492 8.808304 8.567057 5.239705 5.204911 37 H 9.232084 8.562917 9.396591 5.674643 6.837885 38 H 11.124879 9.391496 11.062800 7.066748 8.958662 39 H 9.497183 7.792090 9.681499 5.059004 8.097017 40 H 7.178678 6.783197 7.722884 2.795293 5.646651 41 H 3.365839 5.426159 4.298509 3.167985 4.553533 42 H 3.387505 8.059163 4.901370 6.938615 6.112819 43 H 2.136387 8.034084 4.121962 6.576030 4.621831 44 H 2.874672 5.156088 2.701837 3.679222 2.532053 45 H 4.146441 4.608048 3.802248 2.595048 3.017219 46 H 4.248020 7.638418 6.322086 2.688683 3.065898 47 H 4.415792 8.731889 6.837024 3.897538 2.496566 48 H 3.042780 8.025547 5.753280 3.762505 2.478454 36 37 38 39 40 36 H 0.000000 37 H 2.304513 0.000000 38 H 4.707964 2.450066 0.000000 39 H 6.311435 4.955482 4.304732 0.000000 40 H 4.778388 4.300799 4.954878 2.465321 0.000000 41 H 8.233902 8.842621 10.124979 7.365230 5.467057 42 H 11.133963 12.310778 13.978317 11.597523 9.515410 43 H 9.782852 11.263195 13.226996 11.592256 9.279739 44 H 6.012606 7.168711 9.139508 8.391262 6.180460 45 H 4.849390 5.618691 7.445586 6.774978 4.689868 46 H 5.839092 6.899503 8.471368 6.397103 4.074607 47 H 5.396396 6.971952 8.864995 7.551684 5.178373 48 H 6.724675 8.132244 9.939177 8.104529 5.729679 41 42 43 44 45 41 H 0.000000 42 H 4.287249 0.000000 43 H 4.950181 2.519579 0.000000 44 H 4.513651 6.062520 4.606801 0.000000 45 H 4.567159 7.230317 6.132240 1.765257 0.000000 46 H 3.561165 6.386264 6.034405 4.794129 4.460721 47 H 4.949924 6.871049 5.953281 4.884138 4.840012 48 H 3.620712 5.129964 4.502637 4.413339 4.756363 46 47 48 46 H 0.000000 47 H 1.770493 0.000000 48 H 1.772586 1.767010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2255280 0.0705310 0.0649054 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 3100.6730756094 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-74903.chk" B after Tr= -0.008241 0.000433 0.000403 Rot= 1.000000 0.000012 -0.000078 0.000210 Ang= 0.03 deg. ExpMin= 3.60D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40848300. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1269. Iteration 1 A*A^-1 deviation from orthogonality is 2.18D-15 for 3534 3456. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1269. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2612 485. Error on total polarization charges = 0.02223 SCF Done: E(RB3LYP) = -1795.82701577 A.U. after 11 cycles NFock= 11 Conv=0.40D-08 -V/T= 2.0034 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000135715 -0.000019421 0.000050665 2 9 0.000004517 -0.000007116 -0.000016033 3 9 -0.000011293 -0.000000707 0.000027605 4 8 0.000047469 -0.000069143 0.000023055 5 7 0.000100007 0.000159440 -0.000001339 6 7 0.000010287 -0.000044788 0.000067134 7 7 0.000025290 0.000127015 -0.000117922 8 7 -0.000086802 0.000011876 -0.000024368 9 7 0.000164218 -0.000060378 0.000140345 10 6 -0.000136241 -0.000144873 0.000050706 11 6 0.000100471 0.000007364 -0.000060325 12 6 -0.000091210 -0.000046065 0.000015662 13 6 0.000104268 0.000058571 -0.000075541 14 6 -0.000286505 -0.000042601 -0.000036532 15 6 0.000065951 0.000004486 -0.000019731 16 6 0.000296748 -0.000005198 -0.000014571 17 6 0.000019800 0.000056466 -0.000072593 18 6 -0.000006964 -0.000025204 0.000038475 19 6 -0.000237660 0.000066514 -0.000209445 20 6 -0.000049654 0.000021976 -0.000023451 21 6 -0.000041910 0.000000743 0.000040151 22 6 0.000007436 -0.000005955 0.000115445 23 6 0.000033882 0.000004720 0.000027216 24 6 0.000118271 -0.000052906 -0.000027555 25 6 0.000048000 0.000012175 -0.000011251 26 6 -0.000097110 0.000060770 0.000027916 27 6 -0.000064184 0.000065805 -0.000007493 28 6 0.000148305 -0.000057789 -0.000023355 29 6 -0.000143423 0.000033844 0.000063431 30 6 0.000032635 0.000005652 -0.000077479 31 6 0.000070082 -0.000055013 0.000101811 32 1 -0.000012998 -0.000001448 -0.000017024 33 1 -0.000035645 -0.000021236 0.000054550 34 1 0.000029196 0.000013852 0.000035410 35 1 0.000011346 -0.000042372 0.000036517 36 1 0.000013943 0.000025687 0.000002164 37 1 0.000009458 -0.000040136 -0.000007183 38 1 -0.000013626 0.000010248 -0.000024323 39 1 -0.000021731 0.000010099 -0.000012837 40 1 -0.000001159 -0.000005329 0.000014175 41 1 0.000020186 -0.000026290 -0.000025687 42 1 -0.000005761 0.000010738 -0.000020048 43 1 0.000023264 -0.000000408 -0.000006128 44 1 0.000024859 -0.000029714 0.000035401 45 1 0.000002917 0.000016849 -0.000046915 46 1 -0.000028127 -0.000020338 -0.000010967 47 1 -0.000005397 0.000024188 0.000000341 48 1 -0.000019694 0.000015349 0.000021922 ------------------------------------------------------------------- Cartesian Forces: Max 0.000296748 RMS 0.000070230 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000220106 RMS 0.000037228 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= -2.20D-06 DEPred=-2.45D-06 R= 8.97D-01 TightC=F SS= 1.41D+00 RLast= 2.45D-02 DXNew= 7.1352D-01 7.3501D-02 Trust test= 8.97D-01 RLast= 2.45D-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 0.00814 Eigenvalues --- 0.00942 0.01070 0.01251 0.01547 0.01585 Eigenvalues --- 0.01759 0.01774 0.01921 0.02041 0.02056 Eigenvalues --- 0.02067 0.02118 0.02121 0.02147 0.02156 Eigenvalues --- 0.02158 0.02161 0.02188 0.02194 0.02199 Eigenvalues --- 0.02228 0.02231 0.02244 0.02261 0.02281 Eigenvalues --- 0.02286 0.02343 0.02453 0.02487 0.02518 Eigenvalues --- 0.02709 0.04261 0.04358 0.04883 0.05133 Eigenvalues --- 0.05376 0.05461 0.05596 0.05707 0.05981 Eigenvalues --- 0.06858 0.07973 0.08625 0.09701 0.12854 Eigenvalues --- 0.15674 0.15944 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16005 Eigenvalues --- 0.16021 0.16071 0.16156 0.16362 0.17703 Eigenvalues --- 0.18151 0.19336 0.20895 0.22038 0.22153 Eigenvalues --- 0.22494 0.22888 0.23228 0.23610 0.23925 Eigenvalues --- 0.24189 0.24311 0.24641 0.24984 0.25000 Eigenvalues --- 0.25020 0.25023 0.25357 0.25599 0.25727 Eigenvalues --- 0.26763 0.27019 0.28321 0.28858 0.29530 Eigenvalues --- 0.30021 0.32201 0.34171 0.34579 0.34740 Eigenvalues --- 0.34792 0.34823 0.34998 0.35124 0.35465 Eigenvalues --- 0.35611 0.35646 0.35674 0.35706 0.35762 Eigenvalues --- 0.35796 0.35946 0.36129 0.36237 0.36706 Eigenvalues --- 0.37544 0.38516 0.41105 0.41497 0.42159 Eigenvalues --- 0.42267 0.42808 0.43655 0.45193 0.45676 Eigenvalues --- 0.46336 0.46423 0.46506 0.46793 0.47149 Eigenvalues --- 0.47985 0.48179 0.48501 0.49211 0.50606 Eigenvalues --- 0.51398 0.51847 0.53355 0.54212 0.59103 Eigenvalues --- 0.64297 0.64596 1.31257 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-4.24210759D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.61568 -0.21958 -0.15052 -0.04363 -0.10215 RFO-DIIS coefs: -0.15711 0.02575 0.01284 0.03675 -0.01803 Iteration 1 RMS(Cart)= 0.00948901 RMS(Int)= 0.00002046 Iteration 2 RMS(Cart)= 0.00003998 RMS(Int)= 0.00000071 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000071 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30423 0.00010 -0.00053 0.00031 -0.00022 3.30401 R2 3.25903 -0.00004 -0.00011 -0.00005 -0.00016 3.25888 R3 2.58379 -0.00001 0.00007 -0.00000 0.00007 2.58385 R4 2.57349 -0.00002 0.00005 -0.00012 -0.00007 2.57343 R5 2.67891 0.00011 -0.00013 0.00017 0.00003 2.67894 R6 1.84510 0.00002 -0.00016 0.00006 -0.00010 1.84499 R7 2.57117 -0.00005 0.00008 -0.00019 -0.00010 2.57106 R8 2.54830 0.00002 -0.00003 0.00014 0.00011 2.54841 R9 2.75268 0.00009 -0.00010 0.00012 0.00002 2.75270 R10 2.49782 -0.00006 0.00011 -0.00010 0.00001 2.49782 R11 2.57340 0.00012 -0.00010 0.00020 0.00010 2.57349 R12 2.50290 -0.00003 0.00011 -0.00019 -0.00008 2.50282 R13 2.46306 -0.00005 0.00019 -0.00006 0.00013 2.46319 R14 2.61594 0.00003 -0.00003 0.00005 0.00002 2.61595 R15 2.18598 0.00022 -0.00003 0.00012 0.00009 2.18607 R16 2.04016 -0.00002 0.00006 -0.00008 -0.00002 2.04014 R17 2.03832 -0.00002 0.00004 -0.00006 -0.00002 2.03830 R18 2.95196 0.00001 -0.00002 0.00002 0.00000 2.95196 R19 2.05811 -0.00004 -0.00006 -0.00006 -0.00011 2.05799 R20 2.05690 -0.00005 0.00006 -0.00010 -0.00004 2.05686 R21 2.97651 0.00015 -0.00024 0.00066 0.00042 2.97693 R22 2.89700 -0.00004 0.00035 -0.00021 0.00014 2.89714 R23 2.91485 -0.00001 -0.00004 -0.00001 -0.00005 2.91480 R24 2.85494 -0.00001 -0.00012 0.00005 -0.00007 2.85488 R25 2.06120 -0.00004 -0.00006 -0.00008 -0.00013 2.06107 R26 2.06163 -0.00001 0.00000 -0.00003 -0.00003 2.06160 R27 2.06298 -0.00001 -0.00005 0.00000 -0.00005 2.06293 R28 2.06183 -0.00002 0.00005 -0.00005 -0.00000 2.06182 R29 2.59102 -0.00001 0.00016 -0.00004 0.00011 2.59113 R30 2.03730 -0.00001 -0.00000 -0.00003 -0.00003 2.03727 R31 2.78390 0.00004 0.00002 0.00010 0.00013 2.78403 R32 2.69940 -0.00009 -0.00006 -0.00014 -0.00020 2.69920 R33 2.65499 0.00006 0.00014 0.00007 0.00021 2.65520 R34 2.65335 0.00007 0.00012 0.00008 0.00020 2.65355 R35 2.61871 0.00003 -0.00020 0.00008 -0.00012 2.61859 R36 2.04595 -0.00003 -0.00005 -0.00005 -0.00010 2.04585 R37 2.65333 0.00005 0.00016 0.00003 0.00019 2.65352 R38 2.04596 -0.00002 0.00004 -0.00005 -0.00001 2.04595 R39 2.65066 0.00004 -0.00001 0.00003 0.00002 2.65068 R40 2.62156 0.00002 -0.00007 0.00007 -0.00000 2.62156 R41 2.04625 -0.00002 0.00006 -0.00005 0.00001 2.04626 R42 2.04396 -0.00002 -0.00005 -0.00003 -0.00007 2.04388 R43 2.64324 0.00002 -0.00002 0.00001 -0.00001 2.64323 R44 2.63864 -0.00009 0.00011 -0.00018 -0.00007 2.63857 R45 2.61567 -0.00001 0.00008 -0.00003 0.00006 2.61573 R46 2.04130 0.00002 -0.00005 0.00006 0.00001 2.04132 R47 2.61518 0.00007 -0.00007 0.00013 0.00007 2.61525 R48 2.63128 -0.00007 0.00002 -0.00011 -0.00009 2.63120 R49 2.04487 0.00002 -0.00001 0.00005 0.00004 2.04491 R50 2.61614 0.00005 -0.00010 0.00009 -0.00001 2.61613 R51 2.04557 -0.00002 0.00001 -0.00003 -0.00003 2.04555 A1 1.55989 -0.00004 0.00013 -0.00012 0.00001 1.55990 A2 1.87249 0.00004 -0.00010 0.00046 0.00036 1.87285 A3 1.90595 0.00007 -0.00029 0.00038 0.00008 1.90603 A4 2.11794 -0.00010 0.00110 -0.00057 0.00053 2.11847 A5 2.25924 0.00003 -0.00083 0.00020 -0.00063 2.25861 A6 1.79568 -0.00008 0.00061 -0.00070 -0.00009 1.79559 A7 1.79356 -0.00010 0.00055 -0.00061 -0.00006 1.79350 A8 1.96640 0.00001 -0.00021 0.00014 -0.00008 1.96633 A9 2.00166 0.00010 -0.00073 0.00081 0.00008 2.00175 A10 2.12604 -0.00005 0.00027 -0.00038 -0.00010 2.12594 A11 2.15546 -0.00006 0.00045 -0.00044 0.00002 2.15547 A12 1.92791 0.00001 -0.00014 0.00011 -0.00002 1.92788 A13 2.15108 -0.00006 0.00002 -0.00025 -0.00023 2.15085 A14 2.20415 0.00005 0.00013 0.00013 0.00026 2.20440 A15 1.98778 -0.00004 0.00020 -0.00002 0.00018 1.98796 A16 1.89020 0.00002 -0.00069 0.00023 -0.00046 1.88974 A17 1.85595 0.00001 0.00104 -0.00025 0.00079 1.85674 A18 1.92810 0.00002 -0.00044 0.00017 -0.00028 1.92782 A19 1.90780 0.00001 0.00011 -0.00011 -0.00000 1.90780 A20 1.89054 -0.00001 -0.00018 -0.00003 -0.00021 1.89033 A21 1.91377 -0.00000 0.00010 0.00002 0.00012 1.91389 A22 1.92448 -0.00000 -0.00059 0.00053 -0.00006 1.92442 A23 1.86731 0.00002 0.00043 -0.00017 0.00025 1.86757 A24 1.89993 0.00001 0.00005 0.00000 0.00005 1.89998 A25 1.92552 -0.00004 0.00003 -0.00034 -0.00031 1.92522 A26 1.93279 0.00001 -0.00001 -0.00004 -0.00005 1.93274 A27 1.96053 -0.00001 -0.00027 0.00010 -0.00017 1.96035 A28 1.93507 -0.00004 -0.00049 0.00022 -0.00028 1.93479 A29 1.87837 0.00003 0.00038 0.00007 0.00045 1.87882 A30 1.91274 0.00005 0.00000 0.00023 0.00023 1.91297 A31 1.89232 -0.00002 0.00003 -0.00021 -0.00018 1.89214 A32 1.88240 -0.00001 0.00040 -0.00045 -0.00005 1.88235 A33 1.93563 0.00006 -0.00009 0.00036 0.00027 1.93590 A34 1.91805 -0.00003 -0.00008 -0.00017 -0.00025 1.91780 A35 1.93360 -0.00003 0.00012 -0.00020 -0.00008 1.93352 A36 1.89229 -0.00001 -0.00002 0.00000 -0.00002 1.89227 A37 1.89635 0.00000 -0.00003 0.00012 0.00009 1.89644 A38 1.88671 0.00001 0.00011 -0.00013 -0.00002 1.88669 A39 1.97989 0.00001 0.00014 -0.00006 0.00008 1.97997 A40 2.13854 -0.00014 0.00089 -0.00061 0.00027 2.13882 A41 2.16451 0.00013 -0.00103 0.00065 -0.00037 2.16414 A42 1.93071 0.00005 -0.00016 0.00023 0.00007 1.93078 A43 2.10046 -0.00003 -0.00026 -0.00006 -0.00032 2.10014 A44 2.25184 -0.00003 0.00042 -0.00016 0.00025 2.25209 A45 1.98782 -0.00003 0.00011 -0.00018 -0.00007 1.98775 A46 2.09007 0.00003 -0.00015 0.00014 -0.00000 2.09007 A47 2.20518 -0.00000 0.00004 0.00004 0.00008 2.20526 A48 2.11499 0.00001 0.00005 0.00005 0.00010 2.11509 A49 2.09805 0.00000 0.00002 0.00002 0.00004 2.09809 A50 2.07014 -0.00001 -0.00007 -0.00008 -0.00014 2.07000 A51 2.11118 0.00001 0.00005 0.00005 0.00009 2.11127 A52 2.09969 0.00001 0.00029 -0.00003 0.00026 2.09995 A53 2.07223 -0.00001 -0.00033 -0.00001 -0.00034 2.07189 A54 2.09207 -0.00003 -0.00002 -0.00005 -0.00007 2.09200 A55 2.09704 -0.00001 -0.00009 -0.00002 -0.00011 2.09694 A56 2.09404 0.00003 0.00010 0.00007 0.00018 2.09422 A57 2.09606 -0.00002 -0.00004 -0.00004 -0.00009 2.09598 A58 2.09712 -0.00003 0.00002 -0.00005 -0.00002 2.09710 A59 2.09000 0.00005 0.00002 0.00009 0.00011 2.09011 A60 2.09237 -0.00004 -0.00002 -0.00010 -0.00011 2.09226 A61 2.09356 0.00004 0.00009 0.00010 0.00019 2.09375 A62 2.09725 0.00000 -0.00007 -0.00001 -0.00007 2.09718 A63 2.11058 0.00002 0.00003 0.00009 0.00012 2.11071 A64 2.08548 -0.00001 0.00012 -0.00007 0.00004 2.08553 A65 2.08709 -0.00002 -0.00015 -0.00002 -0.00017 2.08693 A66 2.10080 -0.00000 0.00020 -0.00011 0.00010 2.10089 A67 2.14904 0.00001 -0.00012 0.00010 -0.00002 2.14902 A68 2.03332 -0.00001 -0.00008 0.00000 -0.00007 2.03324 A69 2.09256 0.00004 -0.00006 0.00015 0.00009 2.09265 A70 2.09070 0.00001 -0.00007 0.00007 0.00000 2.09070 A71 2.09992 -0.00005 0.00013 -0.00022 -0.00009 2.09983 A72 2.06412 0.00001 -0.00001 0.00004 0.00002 2.06414 A73 2.07109 0.00006 -0.00008 0.00018 0.00011 2.07119 A74 2.14798 -0.00006 0.00009 -0.00022 -0.00013 2.14785 A75 2.05481 0.00002 -0.00001 0.00009 0.00007 2.05488 A76 2.10823 0.00000 -0.00003 -0.00003 -0.00006 2.10817 A77 2.12015 -0.00002 0.00004 -0.00006 -0.00002 2.12013 A78 2.08066 0.00001 -0.00007 0.00003 -0.00004 2.08062 A79 2.11687 -0.00002 0.00004 -0.00008 -0.00004 2.11683 A80 2.08565 0.00001 0.00003 0.00005 0.00008 2.08573 A81 2.08216 0.00001 -0.00011 0.00007 -0.00004 2.08212 A82 2.04399 -0.00001 -0.00002 -0.00003 -0.00005 2.04395 A83 2.15703 0.00001 0.00013 -0.00005 0.00008 2.15711 A84 3.14154 -0.00001 0.00053 -0.00025 0.00028 3.14182 A85 3.14330 -0.00008 0.00172 -0.00385 -0.00213 3.14117 D1 -0.00090 0.00001 0.00080 0.00020 0.00100 0.00010 D2 3.11772 -0.00000 0.00100 -0.00074 0.00027 3.11798 D3 0.00669 -0.00001 -0.00110 -0.00024 -0.00134 0.00534 D4 -3.11659 -0.00002 -0.00112 -0.00041 -0.00152 -3.11812 D5 1.32723 -0.00001 0.00403 -0.00148 0.00255 1.32978 D6 -0.76451 -0.00002 0.00427 -0.00182 0.00245 -0.76205 D7 -2.86762 -0.00004 0.00437 -0.00198 0.00239 -2.86522 D8 -0.00433 -0.00000 -0.00045 0.00007 -0.00037 -0.00471 D9 -3.13563 -0.00002 0.00209 -0.00076 0.00133 -3.13430 D10 0.00433 -0.00000 0.00052 -0.00019 0.00033 0.00466 D11 -3.12738 0.00002 -0.00029 0.00044 0.00015 -3.12723 D12 3.13454 0.00001 -0.00228 0.00073 -0.00155 3.13299 D13 0.00283 0.00003 -0.00309 0.00136 -0.00173 0.00110 D14 -1.61372 0.00001 0.00493 0.00011 0.00504 -1.60868 D15 2.51702 0.00000 0.00589 -0.00027 0.00562 2.52264 D16 0.48845 0.00001 0.00590 -0.00022 0.00569 0.49414 D17 1.54046 -0.00001 0.00803 -0.00091 0.00712 1.54758 D18 -0.61199 -0.00001 0.00898 -0.00128 0.00770 -0.60429 D19 -2.64055 -0.00001 0.00900 -0.00123 0.00777 -2.63279 D20 0.00308 0.00000 0.00025 0.00006 0.00031 0.00339 D21 3.13746 0.00000 0.00008 0.00013 0.00021 3.13767 D22 -0.00059 -0.00000 0.00005 -0.00017 -0.00012 -0.00072 D23 -3.13484 -0.00000 0.00022 -0.00024 -0.00002 -3.13486 D24 -0.00228 0.00000 -0.00034 0.00021 -0.00013 -0.00241 D25 3.12907 -0.00001 0.00050 -0.00044 0.00006 3.12912 D26 -0.00518 -0.00000 -0.00026 -0.00010 -0.00036 -0.00554 D27 -3.12340 0.00001 -0.00050 0.00088 0.00037 -3.12302 D28 0.01062 -0.00001 -0.00062 -0.00009 -0.00072 0.00990 D29 3.13706 -0.00000 -0.00041 -0.00010 -0.00050 3.13655 D30 0.95889 -0.00000 0.00581 -0.00129 0.00452 0.96341 D31 3.06558 0.00000 0.00518 -0.00064 0.00454 3.07012 D32 -1.09342 -0.00000 0.00521 -0.00089 0.00432 -1.08910 D33 3.09059 0.00000 0.00471 -0.00088 0.00383 3.09442 D34 -1.08591 0.00001 0.00408 -0.00023 0.00385 -1.08206 D35 1.03828 0.00000 0.00411 -0.00048 0.00363 1.04191 D36 -1.11393 0.00000 0.00429 -0.00089 0.00340 -1.11053 D37 0.99275 0.00001 0.00366 -0.00023 0.00342 0.99618 D38 3.11695 0.00000 0.00369 -0.00049 0.00320 3.12015 D39 -1.09210 -0.00003 -0.00017 -0.00011 -0.00028 -1.09238 D40 1.05457 -0.00000 -0.00073 0.00042 -0.00031 1.05426 D41 3.10943 -0.00002 -0.00029 0.00004 -0.00025 3.10918 D42 3.09100 -0.00004 0.00003 -0.00045 -0.00042 3.09058 D43 -1.04551 -0.00001 -0.00052 0.00007 -0.00045 -1.04596 D44 1.00935 -0.00002 -0.00009 -0.00030 -0.00039 1.00896 D45 0.97123 -0.00000 -0.00003 -0.00001 -0.00004 0.97119 D46 3.11790 0.00003 -0.00058 0.00051 -0.00007 3.11783 D47 -1.11042 0.00001 -0.00015 0.00013 -0.00001 -1.11043 D48 -0.01525 0.00001 -0.00083 0.00005 -0.00078 -0.01603 D49 3.13554 0.00001 -0.00152 0.00056 -0.00095 3.13459 D50 2.06551 -0.00001 -0.00044 -0.00022 -0.00066 2.06485 D51 -1.06689 -0.00000 -0.00112 0.00029 -0.00083 -1.06772 D52 -2.11306 -0.00001 -0.00037 -0.00046 -0.00083 -2.11389 D53 1.03774 -0.00000 -0.00105 0.00005 -0.00100 1.03673 D54 1.03345 -0.00001 -0.00023 0.00085 0.00062 1.03407 D55 3.12547 0.00000 -0.00037 0.00097 0.00060 3.12607 D56 -1.07392 -0.00003 -0.00021 0.00058 0.00037 -1.07354 D57 -1.12572 0.00001 0.00060 0.00033 0.00093 -1.12479 D58 0.96629 0.00002 0.00046 0.00046 0.00091 0.96721 D59 3.05010 -0.00001 0.00062 0.00007 0.00069 3.05078 D60 3.10692 0.00001 0.00010 0.00086 0.00096 3.10788 D61 -1.08425 0.00002 -0.00004 0.00099 0.00094 -1.08330 D62 0.99956 -0.00001 0.00012 0.00060 0.00072 1.00027 D63 2.32074 0.00002 -0.00605 0.00188 -0.00417 2.31657 D64 -0.84629 0.00001 -0.00580 0.00083 -0.00497 -0.85126 D65 -1.78840 0.00002 -0.00674 0.00232 -0.00442 -1.79282 D66 1.32775 0.00000 -0.00649 0.00126 -0.00522 1.32253 D67 0.26834 0.00001 -0.00647 0.00194 -0.00453 0.26381 D68 -2.89869 -0.00000 -0.00622 0.00089 -0.00534 -2.90403 D69 -0.01106 0.00001 0.00121 0.00024 0.00145 -0.00961 D70 -3.13631 0.00001 0.00098 0.00025 0.00122 -3.13509 D71 3.11019 0.00002 0.00122 0.00043 0.00164 3.11183 D72 -0.01506 0.00001 0.00098 0.00043 0.00141 -0.01365 D73 2.89497 0.00005 0.01092 0.00284 0.01376 2.90872 D74 -0.24989 0.00005 0.01075 0.00277 0.01353 -0.23636 D75 -0.26383 0.00005 0.01117 0.00283 0.01400 -0.24983 D76 2.87450 0.00005 0.01100 0.00277 0.01377 2.88827 D77 3.12968 0.00000 0.00028 0.00010 0.00039 3.13006 D78 -0.02634 0.00002 0.00100 0.00044 0.00143 -0.02491 D79 -0.00870 0.00000 0.00045 0.00017 0.00061 -0.00809 D80 3.11846 0.00002 0.00116 0.00050 0.00166 3.12012 D81 -3.13167 -0.00000 -0.00030 -0.00003 -0.00033 -3.13200 D82 0.00206 -0.00000 -0.00014 -0.00002 -0.00016 0.00191 D83 0.00675 -0.00000 -0.00046 -0.00009 -0.00055 0.00619 D84 3.14048 -0.00000 -0.00030 -0.00008 -0.00038 3.14010 D85 0.00513 -0.00000 -0.00012 -0.00017 -0.00029 0.00484 D86 3.13872 0.00000 0.00020 0.00003 0.00023 3.13895 D87 -3.12226 -0.00002 -0.00083 -0.00050 -0.00133 -3.12359 D88 0.01133 -0.00001 -0.00051 -0.00030 -0.00081 0.01053 D89 3.13990 0.00000 0.00004 0.00010 0.00014 3.14004 D90 0.00054 0.00000 -0.00020 0.00010 -0.00010 0.00045 D91 0.00629 -0.00000 -0.00028 -0.00010 -0.00038 0.00592 D92 -3.13307 -0.00000 -0.00051 -0.00010 -0.00061 -3.13368 D93 3.14136 -0.00000 -0.00005 -0.00003 -0.00008 3.14128 D94 0.00247 0.00000 -0.00009 -0.00000 -0.00010 0.00238 D95 -0.00247 -0.00000 0.00018 -0.00003 0.00016 -0.00231 D96 -3.14135 0.00000 0.00014 0.00000 0.00014 -3.14121 D97 -0.00125 0.00000 0.00015 0.00003 0.00018 -0.00107 D98 -3.13497 0.00000 -0.00001 0.00001 0.00000 -3.13497 D99 3.13763 -0.00000 0.00019 -0.00000 0.00019 3.13782 D100 0.00391 -0.00000 0.00003 -0.00002 0.00002 0.00392 D101 -3.13366 0.00000 -0.00049 0.00032 -0.00018 -3.13384 D102 0.01017 0.00001 -0.00050 0.00054 0.00004 0.01021 D103 -0.00068 -0.00000 0.00015 -0.00016 -0.00002 -0.00069 D104 -3.14003 0.00001 0.00014 0.00006 0.00020 -3.13983 D105 -0.00583 -0.00001 0.00051 -0.00039 0.00012 -0.00571 D106 3.13498 -0.00000 0.00051 -0.00028 0.00023 3.13521 D107 -3.13855 -0.00000 -0.00015 0.00011 -0.00004 -3.13860 D108 0.00226 0.00000 -0.00015 0.00022 0.00007 0.00233 D109 3.14063 -0.00000 -0.00007 0.00008 0.00001 3.14064 D110 -0.00104 -0.00000 -0.00003 -0.00007 -0.00010 -0.00113 D111 -0.00321 -0.00001 -0.00006 -0.00015 -0.00021 -0.00342 D112 3.13830 -0.00001 -0.00002 -0.00029 -0.00031 3.13799 D113 -3.14044 0.00000 -0.00006 0.00010 0.00005 -3.14039 D114 0.00119 -0.00000 0.00010 -0.00013 -0.00003 0.00116 D115 0.00123 0.00001 -0.00009 0.00025 0.00015 0.00139 D116 -3.14033 0.00000 0.00006 0.00002 0.00008 -3.14025 D117 0.00030 -0.00000 0.00009 -0.00019 -0.00010 0.00020 D118 -3.14072 -0.00001 0.00019 -0.00027 -0.00009 -3.14080 D119 -3.14133 0.00000 -0.00006 0.00004 -0.00002 -3.14135 D120 0.00084 -0.00000 0.00003 -0.00004 -0.00001 0.00083 D121 3.13873 0.00000 0.00003 0.00007 0.00010 3.13883 D122 -0.00210 -0.00000 0.00003 -0.00004 -0.00001 -0.00211 D123 -0.00343 0.00001 -0.00007 0.00015 0.00008 -0.00334 D124 3.13893 0.00000 -0.00006 0.00004 -0.00002 3.13891 Item Value Threshold Converged? Maximum Force 0.000220 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.051704 0.001800 NO RMS Displacement 0.009488 0.001200 NO Predicted change in Energy=-1.833714D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.931459 8.080982 6.766720 2 9 0 -1.990071 10.797652 2.722921 3 9 0 2.439359 9.275824 -0.045943 4 8 0 1.115383 8.457780 4.501505 5 7 0 1.100655 11.310311 5.051000 6 7 0 2.124014 11.127884 5.928809 7 7 0 2.595988 12.826350 4.515274 8 7 0 -0.480710 7.371992 6.520769 9 7 0 3.717142 4.008746 11.950550 10 6 0 2.992667 12.055599 5.565597 11 6 0 1.403856 12.329595 4.221694 12 6 0 -0.098182 10.484404 5.101375 13 6 0 -0.035835 9.221659 4.183893 14 6 0 -1.338314 8.364403 4.408174 15 6 0 -1.393469 7.130146 3.484754 16 6 0 -1.451399 7.924872 5.849128 17 6 0 -2.148801 7.348983 8.117869 18 6 0 -0.847561 7.041491 7.814016 19 6 0 2.947971 4.521919 11.255383 20 6 0 0.130495 6.400726 8.710271 21 6 0 -0.103898 6.303087 10.092209 22 6 0 0.812950 5.687394 10.929151 23 6 0 1.998661 5.155910 10.396859 24 6 0 2.248047 5.252171 9.019886 25 6 0 1.321908 5.868781 8.191288 26 6 0 0.093737 9.637815 2.714055 27 6 0 1.218562 9.266187 1.970333 28 6 0 1.329798 9.655046 0.646559 29 6 0 0.367544 10.408883 -0.002328 30 6 0 -0.758208 10.787174 0.724498 31 6 0 -0.868814 10.399918 2.049019 32 1 0 3.935102 12.183860 6.076373 33 1 0 0.742020 12.675289 3.443305 34 1 0 0.928068 7.982385 5.333449 35 1 0 -2.195499 9.000596 4.184435 36 1 0 -2.691068 7.176980 9.033626 37 1 0 -1.003917 6.721324 10.524757 38 1 0 0.619973 5.621729 11.992458 39 1 0 3.161143 4.843169 8.605762 40 1 0 1.516377 5.934809 7.129389 41 1 0 1.995657 8.674643 2.431927 42 1 0 0.491717 10.691546 -1.039471 43 1 0 -1.546455 11.376432 0.273769 44 1 0 -0.952329 11.105780 4.836154 45 1 0 -0.211873 10.171157 6.137548 46 1 0 -0.533070 6.480385 3.651205 47 1 0 -2.301520 6.557844 3.683818 48 1 0 -1.405704 7.431396 2.436169 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.961735 0.000000 3 F 8.757038 5.440811 0.000000 4 O 4.652968 4.275770 4.806391 0.000000 5 N 5.443364 3.903249 5.648903 2.905013 0.000000 6 N 5.961839 5.226133 6.263165 3.191237 1.360549 7 N 7.624972 5.325419 5.782342 4.612677 2.195768 8 N 2.563070 5.332631 7.434588 2.793542 4.491246 9 N 9.362643 12.798853 13.163992 9.058218 10.380879 10 C 7.234331 5.872897 6.286707 4.195329 2.097611 11 C 6.582008 4.013964 5.348880 3.892617 1.348562 12 C 4.071520 3.055226 5.864697 2.437169 1.456664 13 C 4.044352 2.904691 4.901126 1.417637 2.530998 14 C 2.860276 3.030769 5.911063 2.457246 3.878166 15 C 3.747107 3.793010 5.635630 3.015084 5.113469 16 C 1.748406 4.279743 7.191310 2.947618 4.314068 17 C 1.724522 6.404995 9.560949 4.996240 5.971328 18 C 2.553429 6.429098 8.807669 4.102652 5.445422 19 C 8.208698 11.686402 12.271034 8.028963 9.380257 20 C 3.997025 7.725161 9.500965 4.786981 6.199637 21 C 4.713267 8.835449 10.866805 6.114354 7.206735 22 C 6.088981 10.065479 11.660821 7.005794 8.139572 23 C 6.785281 10.326110 11.234769 6.814523 8.201298 24 C 6.317136 9.400306 9.920466 5.654610 7.332778 25 C 5.001435 8.072546 8.983797 4.512212 6.286542 26 C 5.291468 2.384859 3.640133 2.373020 3.045068 27 C 6.452342 3.634157 2.357076 2.659135 3.699034 28 C 7.621835 4.079014 1.361798 4.042280 4.710787 29 C 7.881786 3.624427 2.361810 4.964935 5.185185 30 C 6.968138 2.347614 3.619695 4.816867 4.737896 31 C 5.647006 1.367317 4.073876 3.704541 3.703986 32 H 8.028689 6.948013 6.940943 4.930994 3.138243 33 H 6.756271 3.392462 5.158699 4.364238 2.139268 34 H 4.118244 4.822459 5.735403 0.976329 3.344347 35 H 2.838226 2.325432 6.281223 3.370034 4.117081 36 H 2.452319 7.309285 10.637904 6.055546 6.879164 37 H 4.436995 8.857628 11.407073 6.617120 7.446478 38 H 6.780039 10.932832 12.711636 8.025147 8.987484 39 H 7.140400 9.828463 9.747892 5.839133 7.661976 40 H 4.951852 7.440388 7.968668 3.664963 5.778283 41 H 6.589336 4.525249 2.588074 2.259439 3.821953 42 H 8.914584 4.508451 2.604741 6.006753 6.152033 43 H 7.411926 2.555411 4.516800 5.785989 5.462005 44 H 4.097981 2.374364 6.219900 3.376289 2.074303 45 H 3.487239 3.900533 6.787210 2.715494 2.049632 46 H 4.245070 4.650091 5.506244 2.711181 5.287407 47 H 3.495863 4.358474 6.616228 3.994196 6.002494 48 H 4.637194 3.428613 4.934299 3.416864 5.307086 6 7 8 9 10 6 N 0.000000 7 N 2.259563 0.000000 8 N 4.608875 6.575569 0.000000 9 N 9.459469 11.588376 7.643030 0.000000 10 C 1.321792 1.361834 5.908712 10.297782 0.000000 11 C 2.208389 1.324438 5.780585 11.589782 2.098922 12 C 2.457004 3.617565 3.442109 10.168680 3.498214 13 C 3.367993 4.475500 3.013333 10.078703 4.371744 14 C 4.683682 5.949721 2.486649 10.070592 5.807060 15 C 5.859011 7.030255 3.179466 10.369724 6.915792 16 C 4.800960 6.494998 1.303462 8.903775 6.073962 17 C 6.109748 8.092790 2.309498 7.762468 7.423005 18 C 5.392854 7.496954 1.384304 6.866220 6.704029 19 C 8.525848 10.701240 6.503487 1.156818 9.440974 20 C 5.835810 8.060106 2.472013 5.393052 7.075209 21 C 6.751012 8.996919 3.746963 4.828848 7.947976 22 C 7.504748 9.761237 4.893390 3.506486 8.606562 23 C 7.459468 9.684291 5.107091 2.585172 8.481441 24 C 6.640342 8.819341 4.264428 3.506157 7.666368 25 C 5.781033 7.971457 2.880921 4.830003 6.925489 26 C 4.083746 4.435359 4.467104 11.407380 4.730832 27 C 4.467135 4.587896 5.213633 11.553714 4.884075 28 C 5.540957 5.160171 6.557181 12.859251 5.720553 29 C 6.227402 5.587382 7.245208 13.966132 6.372184 30 C 5.958871 5.457001 6.733293 13.856409 6.254135 31 C 4.953759 4.896411 5.414380 12.645884 5.478926 32 H 2.101642 2.154774 6.546065 10.069059 1.079596 33 H 3.237607 2.146890 6.252265 12.503341 3.154925 34 H 3.417441 5.188002 1.940867 8.206995 4.572475 35 H 5.121171 6.140375 3.324351 10.963140 6.177194 36 H 6.959493 8.960125 3.352336 7.720835 8.254271 37 H 7.093974 9.292176 4.090114 5.628443 8.307854 38 H 8.327528 10.569744 5.849299 3.492266 9.398345 39 H 6.909367 8.987918 4.899514 3.491848 7.828801 40 H 5.364573 7.449329 2.534615 5.638854 6.487599 41 H 4.273530 4.683739 4.954587 10.739567 4.716437 42 H 7.170196 6.311936 8.313981 14.960074 7.193213 43 H 6.746377 6.103480 7.496423 14.776179 7.004880 44 H 3.264701 3.956499 4.123290 11.080906 4.122771 45 H 2.532839 4.191171 2.838037 9.338279 3.761293 46 H 5.817803 7.128036 3.005346 9.646369 6.868677 47 H 6.746155 7.998193 3.467921 10.538551 7.860968 48 H 6.190435 7.031484 4.188449 11.334970 7.107900 11 12 13 14 15 11 C 0.000000 12 C 2.536668 0.000000 13 C 3.425405 1.562109 0.000000 14 C 4.824626 2.552031 1.575323 0.000000 15 C 5.949990 3.942370 2.589671 1.542445 0.000000 16 C 5.495690 2.990240 2.541355 1.510736 2.495037 17 C 7.253140 4.809900 4.842283 3.930623 4.699380 18 C 6.777735 4.446756 4.311592 3.686555 4.364445 19 C 10.621529 9.094069 8.999813 8.945457 9.275431 20 C 7.544552 5.454618 5.336050 4.951915 5.491862 21 C 8.547226 6.510904 6.590212 6.170986 6.782734 22 C 9.458224 7.602924 7.662244 7.370038 7.897396 23 C 9.484104 7.799472 7.698730 7.569292 7.948670 24 C 8.592161 6.945199 6.660314 6.619355 6.886589 25 C 7.583304 5.733079 5.398562 5.255174 5.578151 26 C 3.351875 2.540245 1.533101 2.557809 3.015653 27 C 3.806235 3.608502 2.544669 3.646079 3.698492 28 C 4.465455 4.751037 3.816479 4.788980 4.674041 29 C 4.754517 5.125464 4.369972 5.151929 5.100100 30 C 4.391351 4.436705 3.865239 4.447000 4.625627 31 C 3.689064 3.149268 2.576787 3.151089 3.609433 32 H 3.141382 4.483989 5.303250 6.721611 7.787823 33 H 1.078620 2.873171 3.616779 4.882878 5.942276 34 H 4.512273 2.714249 1.945865 2.477611 3.087640 35 H 4.902956 2.727857 2.170949 1.090673 2.152067 36 H 8.153069 5.755407 5.894988 4.963338 5.698766 37 H 8.773749 6.662897 6.884433 6.342248 7.062615 38 H 10.295374 8.464537 8.623414 8.299308 8.871882 39 H 8.851818 7.397801 6.996054 7.089707 7.224920 40 H 7.025713 5.236264 4.678536 4.632192 4.814499 41 H 4.112441 3.845173 2.737805 3.888080 3.870412 42 H 5.585253 6.172591 5.451826 6.200116 6.058557 43 H 5.019857 5.118494 4.713182 5.119467 5.325859 44 H 2.725232 1.089044 2.194383 2.801303 4.222150 45 H 3.307557 1.088441 2.179289 2.742984 4.204906 46 H 6.187924 4.280688 2.836474 2.184249 1.090953 47 H 6.879843 4.720386 3.532608 2.171662 1.091656 48 H 5.922338 4.258380 2.852390 2.182624 1.091069 16 17 18 19 20 16 C 0.000000 17 C 2.442376 0.000000 18 C 2.237356 1.371168 0.000000 19 C 7.756426 6.619167 5.709406 0.000000 20 C 3.607152 2.538763 1.473244 4.236235 0.000000 21 C 4.738110 3.028787 2.507677 3.720139 1.405071 22 C 5.995016 4.408646 3.780866 2.454195 2.428584 23 C 6.344440 5.215823 4.281061 1.428355 2.807881 24 C 5.557242 4.954042 3.773405 2.453693 2.428800 25 C 4.171864 3.773885 2.494831 3.721129 1.404199 26 C 3.892339 6.282430 5.799701 10.357284 6.814301 27 C 4.896209 7.266842 6.585344 10.569347 7.404156 28 C 6.147787 8.557981 7.933725 11.895993 8.777949 29 C 6.611989 9.035074 8.597152 12.963449 9.593273 30 C 5.910594 8.271447 8.018689 12.801903 9.154414 31 C 4.572317 6.912127 6.671931 11.570474 7.833545 32 H 6.870591 8.034775 7.234447 9.300641 7.406558 33 H 5.758953 7.653621 7.305447 11.505313 8.214928 34 H 2.435384 4.197774 3.192389 7.150115 3.813226 35 H 2.117090 4.266369 4.339226 9.824059 5.714260 36 H 3.498163 1.078077 2.214570 6.616971 2.944205 37 H 4.848739 2.738216 2.734058 4.581334 2.163801 38 H 6.880084 5.065764 4.650674 2.678140 3.408691 39 H 6.194471 5.891744 4.639957 2.677525 3.409067 40 H 3.795670 4.050989 2.698456 4.590158 2.153355 41 H 4.911377 7.159877 6.302219 9.798235 6.933047 42 H 7.673525 10.099600 9.669581 13.973580 10.658287 43 H 6.557967 8.838159 8.725564 13.703286 9.937020 44 H 3.375406 5.129787 5.039551 9.988297 6.190220 45 H 2.581744 3.954494 3.606861 8.251712 4.577365 46 H 2.785810 4.828678 4.212213 8.589341 5.103020 47 H 2.698155 4.506665 4.405275 9.435611 5.586109 48 H 3.448753 5.730680 5.420774 10.256612 6.541143 21 22 23 24 25 21 C 0.000000 22 C 1.385698 0.000000 23 C 2.414453 1.404180 0.000000 24 C 2.790331 2.427801 1.402681 0.000000 25 C 2.415584 2.790670 2.414690 1.387270 0.000000 26 C 8.099175 9.143900 9.096246 7.977370 6.761220 27 C 8.746069 9.655708 9.407937 8.177307 7.088958 28 C 10.124793 11.033635 10.759087 9.504793 8.441493 29 C 10.907772 11.915875 11.764241 10.560696 9.415873 30 C 10.406208 11.515696 11.526753 10.415723 9.179892 31 C 9.058809 10.192790 10.266863 9.209077 7.940902 32 H 8.186816 8.689152 8.473989 7.717431 7.154150 33 H 9.248160 10.240782 10.318533 9.405799 8.319144 34 H 5.150805 6.049142 5.896885 4.773492 3.576265 35 H 6.822987 8.094398 8.424180 7.561573 6.183469 36 H 2.928777 4.253237 5.285517 5.300937 4.304055 37 H 1.082615 2.129215 3.388563 3.872767 3.403142 38 H 2.144571 1.082669 2.159561 3.409308 3.873324 39 H 3.873161 3.409526 2.158055 1.082832 2.146265 40 H 3.396943 3.872237 3.393471 2.138998 1.081576 41 H 8.289291 9.084343 8.707562 7.428204 6.441819 42 H 11.980302 12.976619 12.794678 11.569881 10.447736 43 H 11.145473 12.307279 12.399181 11.331345 10.062247 44 H 7.170203 8.342646 8.662029 7.874691 6.622328 45 H 5.532899 6.641826 6.941246 6.209308 5.008070 46 H 6.457721 7.443730 7.325828 6.169754 4.942404 47 H 6.779522 7.934259 8.094560 7.132809 5.824202 48 H 7.847467 8.949566 8.952102 7.838639 6.557670 26 27 28 29 30 26 C 0.000000 27 C 1.398735 0.000000 28 C 2.408876 1.384183 0.000000 29 C 2.836944 2.433388 1.383928 0.000000 30 C 2.450545 2.788033 2.376459 1.392371 0.000000 31 C 1.396273 2.376694 2.712125 2.395137 1.384398 32 H 5.704701 5.722934 6.531875 7.268330 7.253996 33 H 3.190349 3.744158 4.158021 4.141161 3.634223 34 H 3.209016 3.611521 4.992607 5.888344 5.652680 35 H 2.794399 4.077818 5.037122 5.106999 4.150763 36 H 7.331291 8.339070 9.625542 10.072177 9.263425 37 H 8.409389 9.197495 10.565593 11.238261 10.613038 38 H 10.123963 10.680982 12.062377 12.917254 12.471893 39 H 8.192058 8.207656 9.479288 10.624527 10.621056 40 H 5.935599 6.148384 7.476768 8.496972 8.351156 41 H 2.150488 1.080218 2.142918 3.403518 3.868058 42 H 3.918889 3.408647 2.149281 1.082120 2.164034 43 H 3.415847 3.869985 3.372680 2.162353 1.082458 44 H 2.784327 4.038539 4.986526 5.063461 4.128548 45 H 3.478240 4.497865 5.726612 6.171735 5.475314 46 H 3.352686 3.695164 4.751489 5.439899 5.211979 47 H 4.020438 4.760476 5.657215 5.961717 5.387636 48 H 2.682132 3.235774 3.953517 4.237464 3.822344 31 32 33 34 35 31 C 0.000000 32 H 6.517640 0.000000 33 H 3.117071 4.167772 0.000000 34 H 4.456538 5.219826 5.062668 0.000000 35 H 2.877186 7.162184 4.762527 3.480468 0.000000 36 H 7.905231 8.815913 8.559742 5.238141 5.204403 37 H 9.240586 8.603565 9.415145 5.680891 6.842122 38 H 11.131916 9.436721 11.084026 7.071776 8.961521 39 H 9.492570 7.802728 9.687374 5.054635 8.094810 40 H 7.171924 6.783046 7.721458 2.786409 5.643565 41 H 3.365767 5.418306 4.312733 3.168249 4.554484 42 H 3.387457 8.044820 4.908479 6.938592 6.113071 43 H 2.136420 8.023068 4.119479 6.575954 4.621597 44 H 2.876341 5.156296 2.697074 3.679509 2.530219 45 H 4.147285 4.610003 3.799939 2.595527 3.019873 46 H 4.247642 7.640395 6.328184 2.687169 3.065855 47 H 4.414380 8.733375 6.836967 3.896260 2.495776 48 H 3.041424 8.022545 5.755472 3.760893 2.478427 36 37 38 39 40 36 H 0.000000 37 H 2.297296 0.000000 38 H 4.704943 2.449547 0.000000 39 H 6.314912 4.955577 4.305044 0.000000 40 H 4.782436 4.301048 4.954896 2.465078 0.000000 41 H 8.233518 8.849113 10.129983 7.358994 5.459171 42 H 11.133264 12.317912 13.983943 11.591370 9.508246 43 H 9.781647 11.271518 13.233959 11.587368 9.273172 44 H 6.006451 7.182361 9.152029 8.387544 6.171902 45 H 4.847553 5.637045 7.461182 6.771763 4.681585 46 H 5.840604 6.893872 8.464237 6.393382 4.073777 47 H 5.399585 6.964836 8.856914 7.550254 5.180393 48 H 6.726316 8.129631 9.934834 8.100549 5.727534 41 42 43 44 45 41 H 0.000000 42 H 4.287229 0.000000 43 H 4.950138 2.519487 0.000000 44 H 4.514572 6.064637 4.608860 0.000000 45 H 4.565564 7.230176 6.133327 1.765056 0.000000 46 H 3.563127 6.386431 6.033680 4.793137 4.461711 47 H 4.951142 6.870162 5.951247 4.881795 4.841843 48 H 3.621456 5.129216 4.501010 4.412095 4.757282 46 47 48 46 H 0.000000 47 H 1.770445 0.000000 48 H 1.772632 1.766977 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): 0.2255745 0.0704474 0.0648813 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 3100.4473500227 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.02D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.35D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-74903.chk" B after Tr= -0.013061 0.000260 0.001234 Rot= 1.000000 0.000038 -0.000140 0.000326 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= 40848300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1919. Iteration 1 A*A^-1 deviation from orthogonality is 2.74D-15 for 3535 3358. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1919. Iteration 1 A^-1*A deviation from orthogonality is 1.73D-15 for 930 696. Error on total polarization charges = 0.02224 SCF Done: E(RB3LYP) = -1795.82701728 A.U. after 12 cycles NFock= 12 Conv=0.13D-08 -V/T= 2.0034 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000121899 0.000073935 0.000078886 2 9 0.000009584 0.000004441 -0.000017918 3 9 -0.000007759 -0.000000753 0.000017690 4 8 0.000041338 -0.000029267 -0.000061197 5 7 0.000012602 0.000193963 0.000023089 6 7 0.000029569 -0.000034842 0.000044416 7 7 0.000041575 0.000095540 -0.000104049 8 7 -0.000146679 0.000096564 0.000001480 9 7 0.000060035 -0.000087192 0.000083907 10 6 -0.000123996 -0.000121240 0.000064514 11 6 0.000099954 -0.000052188 -0.000036640 12 6 -0.000070486 -0.000112857 -0.000023652 13 6 0.000031140 0.000085363 -0.000096004 14 6 -0.000201434 -0.000046263 -0.000020679 15 6 0.000043335 0.000006777 -0.000004669 16 6 0.000361466 -0.000139382 -0.000064481 17 6 -0.000006712 -0.000019057 -0.000111596 18 6 0.000026487 -0.000017728 0.000093938 19 6 -0.000050115 0.000126644 -0.000113122 20 6 -0.000020239 0.000021851 -0.000022144 21 6 -0.000014280 -0.000006342 -0.000019212 22 6 0.000044558 -0.000025105 0.000038448 23 6 -0.000028058 -0.000034776 0.000034854 24 6 0.000057786 -0.000043314 0.000012771 25 6 -0.000012539 0.000045626 0.000015379 26 6 -0.000087278 0.000016332 0.000038121 27 6 -0.000035698 0.000050083 -0.000012369 28 6 0.000092220 -0.000047336 0.000018844 29 6 -0.000081037 0.000027562 0.000021995 30 6 0.000033461 0.000000152 -0.000063456 31 6 0.000037841 -0.000043513 0.000125017 32 1 -0.000003684 0.000008405 -0.000017368 33 1 -0.000033681 -0.000002092 0.000039319 34 1 0.000005589 0.000008312 0.000049655 35 1 0.000021659 0.000013172 0.000023129 36 1 0.000010932 0.000012330 -0.000004874 37 1 0.000000184 -0.000022582 -0.000005083 38 1 0.000006519 -0.000000268 -0.000021208 39 1 -0.000022081 0.000006701 0.000005265 40 1 -0.000006853 0.000003100 0.000003580 41 1 0.000021776 -0.000023572 -0.000019417 42 1 -0.000008270 0.000008154 -0.000009700 43 1 0.000012519 0.000001392 -0.000003586 44 1 0.000002892 0.000004657 0.000015024 45 1 0.000032259 0.000000694 -0.000009781 46 1 -0.000018539 -0.000010747 -0.000007643 47 1 -0.000019500 -0.000000534 -0.000001176 48 1 -0.000016461 0.000009202 0.000021701 ------------------------------------------------------------------- Cartesian Forces: Max 0.000361466 RMS 0.000062990 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000190087 RMS 0.000032626 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= -1.51D-06 DEPred=-1.83D-06 R= 8.25D-01 TightC=F SS= 1.41D+00 RLast= 3.69D-02 DXNew= 7.1352D-01 1.1065D-01 Trust test= 8.25D-01 RLast= 3.69D-02 DXMaxT set to 4.24D-01 ITU= 1 1 1 0 1 0 1 0 -1 1 0 Eigenvalues --- 0.00081 0.00231 0.00280 0.00646 0.00817 Eigenvalues --- 0.00890 0.01041 0.01254 0.01540 0.01648 Eigenvalues --- 0.01762 0.01797 0.01908 0.02044 0.02055 Eigenvalues --- 0.02114 0.02119 0.02144 0.02154 0.02158 Eigenvalues --- 0.02159 0.02188 0.02190 0.02197 0.02203 Eigenvalues --- 0.02228 0.02237 0.02253 0.02270 0.02285 Eigenvalues --- 0.02332 0.02420 0.02466 0.02498 0.02708 Eigenvalues --- 0.02995 0.04284 0.04438 0.04749 0.05090 Eigenvalues --- 0.05390 0.05452 0.05585 0.05748 0.06031 Eigenvalues --- 0.06875 0.07996 0.08644 0.09711 0.12837 Eigenvalues --- 0.15635 0.15919 0.15960 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16002 Eigenvalues --- 0.16007 0.16024 0.16132 0.16509 0.17565 Eigenvalues --- 0.18142 0.19240 0.21030 0.21950 0.22042 Eigenvalues --- 0.22477 0.22900 0.22975 0.23606 0.23801 Eigenvalues --- 0.24215 0.24460 0.24649 0.24976 0.24995 Eigenvalues --- 0.25001 0.25038 0.25371 0.25734 0.26077 Eigenvalues --- 0.26728 0.27373 0.28309 0.28764 0.29551 Eigenvalues --- 0.30242 0.32172 0.34097 0.34591 0.34737 Eigenvalues --- 0.34759 0.34825 0.35078 0.35116 0.35439 Eigenvalues --- 0.35604 0.35646 0.35676 0.35719 0.35776 Eigenvalues --- 0.35777 0.35950 0.36135 0.36240 0.36598 Eigenvalues --- 0.37510 0.37879 0.41021 0.41464 0.42166 Eigenvalues --- 0.42345 0.42817 0.43532 0.45191 0.45708 Eigenvalues --- 0.46385 0.46428 0.46544 0.46802 0.47235 Eigenvalues --- 0.47847 0.48202 0.49029 0.49295 0.50601 Eigenvalues --- 0.51382 0.51616 0.53240 0.54150 0.59135 Eigenvalues --- 0.63953 0.64614 1.30565 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-2.54902671D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.33120 0.34109 -0.52067 -0.27277 -0.15646 RFO-DIIS coefs: 0.15657 0.05455 -0.00275 0.01263 0.05661 Iteration 1 RMS(Cart)= 0.00640120 RMS(Int)= 0.00001830 Iteration 2 RMS(Cart)= 0.00003033 RMS(Int)= 0.00000068 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000068 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30401 0.00012 0.00014 0.00020 0.00034 3.30435 R2 3.25888 -0.00003 -0.00013 -0.00001 -0.00014 3.25874 R3 2.58385 -0.00002 0.00006 -0.00001 0.00005 2.58391 R4 2.57343 -0.00001 -0.00027 -0.00002 -0.00029 2.57314 R5 2.67894 0.00005 -0.00003 -0.00005 -0.00008 2.67887 R6 1.84499 0.00004 -0.00025 0.00013 -0.00012 1.84487 R7 2.57106 -0.00002 -0.00007 0.00002 -0.00005 2.57102 R8 2.54841 -0.00000 0.00017 -0.00005 0.00013 2.54854 R9 2.75270 0.00006 0.00001 0.00003 0.00004 2.75274 R10 2.49782 -0.00006 -0.00003 -0.00006 -0.00009 2.49774 R11 2.57349 0.00009 0.00013 0.00007 0.00021 2.57370 R12 2.50282 -0.00001 -0.00012 0.00003 -0.00009 2.50273 R13 2.46319 -0.00009 -0.00002 -0.00007 -0.00009 2.46310 R14 2.61595 0.00004 -0.00000 0.00009 0.00009 2.61604 R15 2.18607 0.00013 0.00010 0.00002 0.00012 2.18619 R16 2.04014 -0.00001 -0.00003 0.00001 -0.00002 2.04012 R17 2.03830 -0.00001 -0.00004 0.00002 -0.00002 2.03827 R18 2.95196 -0.00002 0.00013 -0.00010 0.00003 2.95199 R19 2.05799 -0.00000 -0.00016 0.00007 -0.00009 2.05790 R20 2.05686 -0.00001 -0.00008 0.00001 -0.00007 2.05679 R21 2.97693 0.00007 0.00024 0.00028 0.00052 2.97745 R22 2.89714 -0.00009 0.00035 -0.00047 -0.00012 2.89702 R23 2.91480 -0.00000 -0.00006 -0.00001 -0.00008 2.91472 R24 2.85488 0.00000 -0.00023 0.00024 0.00001 2.85489 R25 2.06107 -0.00001 -0.00016 0.00006 -0.00010 2.06098 R26 2.06160 -0.00001 -0.00002 -0.00003 -0.00005 2.06156 R27 2.06293 0.00002 -0.00008 0.00008 -0.00000 2.06293 R28 2.06182 -0.00002 0.00001 -0.00003 -0.00002 2.06180 R29 2.59113 -0.00001 0.00009 -0.00006 0.00003 2.59116 R30 2.03727 -0.00001 -0.00001 -0.00003 -0.00004 2.03723 R31 2.78403 0.00002 0.00009 0.00003 0.00012 2.78415 R32 2.69920 -0.00003 -0.00023 0.00006 -0.00017 2.69903 R33 2.65520 0.00001 0.00022 -0.00007 0.00014 2.65535 R34 2.65355 -0.00001 0.00026 -0.00014 0.00012 2.65367 R35 2.61859 0.00005 -0.00012 0.00011 -0.00001 2.61858 R36 2.04585 -0.00001 -0.00008 0.00001 -0.00007 2.04577 R37 2.65352 -0.00002 0.00024 -0.00015 0.00009 2.65360 R38 2.04595 -0.00002 0.00000 -0.00005 -0.00005 2.04590 R39 2.65068 -0.00001 0.00009 -0.00008 0.00001 2.65069 R40 2.62156 0.00004 -0.00006 0.00011 0.00005 2.62161 R41 2.04626 -0.00002 0.00003 -0.00006 -0.00004 2.04622 R42 2.04388 -0.00001 -0.00006 0.00000 -0.00005 2.04383 R43 2.64323 0.00002 0.00002 0.00001 0.00003 2.64325 R44 2.63857 -0.00008 -0.00004 -0.00016 -0.00020 2.63837 R45 2.61573 -0.00004 0.00009 -0.00008 0.00001 2.61574 R46 2.04132 0.00002 0.00000 0.00005 0.00005 2.04137 R47 2.61525 0.00005 0.00013 0.00005 0.00017 2.61542 R48 2.63120 -0.00004 -0.00017 0.00001 -0.00015 2.63105 R49 2.04491 0.00001 0.00005 0.00000 0.00006 2.04497 R50 2.61613 0.00006 0.00001 0.00008 0.00009 2.61622 R51 2.04555 -0.00001 -0.00003 -0.00000 -0.00003 2.04552 A1 1.55990 -0.00003 -0.00012 0.00004 -0.00008 1.55982 A2 1.87285 0.00000 0.00042 -0.00029 0.00013 1.87298 A3 1.90603 0.00004 0.00004 -0.00002 0.00002 1.90605 A4 2.11847 -0.00010 0.00010 -0.00016 -0.00005 2.11841 A5 2.25861 0.00006 -0.00015 0.00019 0.00004 2.25865 A6 1.79559 -0.00006 -0.00001 0.00000 -0.00001 1.79558 A7 1.79350 -0.00008 0.00002 -0.00009 -0.00007 1.79343 A8 1.96633 0.00005 -0.00027 0.00037 0.00011 1.96643 A9 2.00175 0.00008 0.00000 0.00004 0.00004 2.00179 A10 2.12594 -0.00002 -0.00004 0.00008 0.00004 2.12598 A11 2.15547 -0.00005 0.00004 -0.00013 -0.00008 2.15539 A12 1.92788 0.00002 -0.00005 0.00006 0.00002 1.92790 A13 2.15085 -0.00004 -0.00030 -0.00014 -0.00044 2.15041 A14 2.20440 0.00003 0.00034 0.00008 0.00042 2.20482 A15 1.98796 0.00000 -0.00001 -0.00001 -0.00002 1.98794 A16 1.88974 0.00001 0.00007 -0.00009 -0.00002 1.88972 A17 1.85674 -0.00002 0.00053 -0.00033 0.00020 1.85694 A18 1.92782 0.00000 -0.00019 0.00006 -0.00013 1.92769 A19 1.90780 0.00001 -0.00007 0.00013 0.00006 1.90786 A20 1.89033 0.00000 -0.00033 0.00025 -0.00008 1.89025 A21 1.91389 0.00002 0.00010 0.00013 0.00023 1.91411 A22 1.92442 0.00000 -0.00074 0.00067 -0.00007 1.92434 A23 1.86757 -0.00002 0.00055 -0.00052 0.00003 1.86759 A24 1.89998 -0.00003 -0.00005 0.00007 0.00003 1.90001 A25 1.92522 -0.00001 -0.00015 -0.00017 -0.00031 1.92490 A26 1.93274 0.00004 0.00029 -0.00018 0.00010 1.93284 A27 1.96035 0.00002 -0.00028 0.00014 -0.00013 1.96022 A28 1.93479 -0.00003 -0.00114 0.00095 -0.00019 1.93460 A29 1.87882 0.00000 0.00095 -0.00072 0.00023 1.87905 A30 1.91297 0.00002 0.00033 0.00005 0.00039 1.91336 A31 1.89214 -0.00001 0.00007 -0.00021 -0.00014 1.89200 A32 1.88235 -0.00000 0.00010 -0.00027 -0.00017 1.88218 A33 1.93590 0.00004 0.00024 0.00010 0.00034 1.93624 A34 1.91780 -0.00001 -0.00025 0.00006 -0.00019 1.91761 A35 1.93352 -0.00002 -0.00006 -0.00015 -0.00021 1.93331 A36 1.89227 -0.00001 0.00001 0.00001 0.00002 1.89229 A37 1.89644 0.00000 0.00011 0.00003 0.00014 1.89658 A38 1.88669 0.00000 -0.00004 -0.00005 -0.00010 1.88660 A39 1.97997 -0.00002 0.00022 -0.00029 -0.00006 1.97991 A40 2.13882 -0.00017 0.00007 -0.00060 -0.00053 2.13828 A41 2.16414 0.00019 -0.00028 0.00087 0.00059 2.16473 A42 1.93078 0.00005 0.00004 0.00014 0.00018 1.93096 A43 2.10014 -0.00002 -0.00016 -0.00002 -0.00018 2.09996 A44 2.25209 -0.00003 0.00011 -0.00009 0.00002 2.25211 A45 1.98775 -0.00005 0.00014 -0.00029 -0.00015 1.98760 A46 2.09007 0.00002 -0.00009 0.00012 0.00003 2.09009 A47 2.20526 0.00004 -0.00004 0.00016 0.00012 2.20538 A48 2.11509 0.00004 0.00004 0.00014 0.00018 2.11527 A49 2.09809 -0.00000 -0.00005 0.00004 -0.00001 2.09808 A50 2.07000 -0.00004 0.00001 -0.00018 -0.00017 2.06983 A51 2.11127 0.00001 -0.00000 0.00009 0.00009 2.11136 A52 2.09995 -0.00001 0.00023 -0.00009 0.00014 2.10008 A53 2.07189 -0.00001 -0.00022 0.00000 -0.00021 2.07168 A54 2.09200 0.00001 -0.00013 0.00010 -0.00003 2.09197 A55 2.09694 -0.00000 -0.00012 0.00007 -0.00005 2.09689 A56 2.09422 -0.00000 0.00025 -0.00017 0.00008 2.09430 A57 2.09598 0.00001 -0.00014 0.00008 -0.00006 2.09592 A58 2.09710 -0.00000 -0.00011 0.00011 -0.00000 2.09710 A59 2.09011 -0.00000 0.00025 -0.00019 0.00006 2.09017 A60 2.09226 -0.00001 -0.00019 0.00010 -0.00009 2.09217 A61 2.09375 0.00001 0.00026 -0.00013 0.00013 2.09387 A62 2.09718 0.00000 -0.00006 0.00003 -0.00004 2.09714 A63 2.11071 0.00003 0.00006 0.00008 0.00015 2.11085 A64 2.08553 -0.00002 0.00004 -0.00011 -0.00007 2.08546 A65 2.08693 -0.00001 -0.00011 0.00003 -0.00008 2.08685 A66 2.10089 -0.00004 0.00012 -0.00012 -0.00000 2.10089 A67 2.14902 0.00003 0.00004 -0.00001 0.00003 2.14905 A68 2.03324 0.00001 -0.00016 0.00012 -0.00004 2.03321 A69 2.09265 0.00003 0.00018 0.00001 0.00019 2.09285 A70 2.09070 0.00001 -0.00003 0.00007 0.00004 2.09074 A71 2.09983 -0.00004 -0.00015 -0.00008 -0.00024 2.09959 A72 2.06414 0.00000 0.00009 0.00000 0.00010 2.06424 A73 2.07119 0.00004 0.00014 0.00005 0.00020 2.07139 A74 2.14785 -0.00004 -0.00024 -0.00006 -0.00029 2.14756 A75 2.05488 0.00000 0.00014 -0.00000 0.00013 2.05502 A76 2.10817 0.00001 -0.00013 0.00003 -0.00010 2.10808 A77 2.12013 -0.00001 -0.00001 -0.00003 -0.00004 2.12009 A78 2.08062 0.00001 -0.00005 0.00006 0.00001 2.08063 A79 2.11683 -0.00002 -0.00003 -0.00004 -0.00006 2.11676 A80 2.08573 0.00000 0.00008 -0.00003 0.00005 2.08579 A81 2.08212 0.00003 0.00001 0.00005 0.00007 2.08219 A82 2.04395 -0.00001 -0.00014 0.00008 -0.00006 2.04389 A83 2.15711 -0.00002 0.00012 -0.00013 -0.00001 2.15710 A84 3.14182 -0.00004 0.00028 -0.00052 -0.00024 3.14158 A85 3.14117 0.00006 0.00093 0.00058 0.00151 3.14268 D1 0.00010 -0.00004 0.00039 -0.00110 -0.00071 -0.00061 D2 3.11798 -0.00003 0.00114 -0.00189 -0.00074 3.11724 D3 0.00534 0.00004 -0.00094 0.00152 0.00058 0.00592 D4 -3.11812 0.00000 -0.00079 0.00007 -0.00073 -3.11884 D5 1.32978 -0.00002 0.00022 -0.00136 -0.00113 1.32865 D6 -0.76205 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-0.00021 0.00024 0.00003 -0.00238 D25 3.12912 -0.00002 -0.00016 -0.00009 -0.00025 3.12887 D26 -0.00554 0.00003 0.00027 0.00037 0.00065 -0.00489 D27 -3.12302 0.00002 -0.00050 0.00119 0.00069 -3.12233 D28 0.00990 0.00000 -0.00103 0.00084 -0.00019 0.00972 D29 3.13655 -0.00000 -0.00071 0.00037 -0.00034 3.13622 D30 0.96341 -0.00002 0.00298 -0.00152 0.00145 0.96486 D31 3.07012 -0.00003 0.00210 -0.00058 0.00152 3.07164 D32 -1.08910 0.00000 0.00233 -0.00086 0.00147 -1.08763 D33 3.09442 -0.00001 0.00292 -0.00161 0.00131 3.09573 D34 -1.08206 -0.00001 0.00204 -0.00067 0.00138 -1.08068 D35 1.04191 0.00001 0.00228 -0.00095 0.00133 1.04324 D36 -1.11053 0.00000 0.00236 -0.00119 0.00117 -1.10936 D37 0.99618 -0.00000 0.00148 -0.00024 0.00124 0.99741 D38 3.12015 0.00002 0.00171 -0.00053 0.00118 3.12133 D39 -1.09238 -0.00000 -0.00010 -0.00016 -0.00026 -1.09264 D40 1.05426 0.00002 -0.00070 0.00071 0.00001 1.05426 D41 3.10918 -0.00000 -0.00065 0.00049 -0.00016 3.10902 D42 3.09058 -0.00001 0.00026 -0.00077 -0.00051 3.09007 D43 -1.04596 0.00001 -0.00034 0.00009 -0.00025 -1.04621 D44 1.00896 -0.00001 -0.00028 -0.00013 -0.00042 1.00854 D45 0.97119 -0.00001 0.00029 -0.00050 -0.00021 0.97099 D46 3.11783 0.00001 -0.00031 0.00037 0.00006 3.11789 D47 -1.11043 -0.00001 -0.00025 0.00014 -0.00011 -1.11054 D48 -0.01603 0.00000 -0.00053 0.00005 -0.00048 -0.01652 D49 3.13459 0.00002 -0.00083 0.00066 -0.00017 3.13442 D50 2.06485 0.00001 -0.00017 -0.00020 -0.00037 2.06448 D51 -1.06772 0.00002 -0.00047 0.00041 -0.00006 -1.06777 D52 -2.11389 -0.00001 -0.00014 -0.00033 -0.00047 -2.11436 D53 1.03673 0.00000 -0.00043 0.00027 -0.00016 1.03657 D54 1.03407 -0.00000 0.00007 0.00062 0.00069 1.03476 D55 3.12607 0.00000 0.00007 0.00074 0.00081 3.12688 D56 -1.07354 -0.00002 -0.00019 0.00062 0.00044 -1.07311 D57 -1.12479 0.00001 0.00148 -0.00073 0.00075 -1.12405 D58 0.96721 0.00001 0.00148 -0.00061 0.00086 0.96807 D59 3.05078 -0.00000 0.00122 -0.00073 0.00049 3.05127 D60 3.10788 0.00000 0.00113 -0.00032 0.00081 3.10869 D61 -1.08330 0.00001 0.00112 -0.00020 0.00092 -1.08238 D62 1.00027 -0.00001 0.00087 -0.00032 0.00055 1.00082 D63 2.31657 0.00000 -0.00112 0.00105 -0.00007 2.31650 D64 -0.85126 0.00002 -0.00028 0.00016 -0.00011 -0.85137 D65 -1.79282 0.00002 -0.00202 0.00193 -0.00010 -1.79292 D66 1.32253 0.00003 -0.00118 0.00104 -0.00014 1.32239 D67 0.26381 0.00002 -0.00169 0.00155 -0.00014 0.26366 D68 -2.90403 0.00004 -0.00085 0.00066 -0.00019 -2.90421 D69 -0.00961 -0.00003 0.00130 -0.00165 -0.00036 -0.00996 D70 -3.13509 -0.00003 0.00095 -0.00114 -0.00019 -3.13528 D71 3.11183 0.00001 0.00113 -0.00004 0.00109 3.11293 D72 -0.01365 0.00001 0.00079 0.00047 0.00125 -0.01240 D73 2.90872 0.00005 0.00787 0.00276 0.01062 2.91935 D74 -0.23636 0.00005 0.00768 0.00283 0.01051 -0.22585 D75 -0.24983 0.00004 0.00824 0.00221 0.01045 -0.23938 D76 2.88827 0.00004 0.00805 0.00228 0.01034 2.89860 D77 3.13006 0.00000 0.00010 0.00023 0.00033 3.13039 D78 -0.02491 0.00001 0.00088 0.00026 0.00114 -0.02377 D79 -0.00809 0.00000 0.00028 0.00016 0.00044 -0.00765 D80 3.12012 0.00001 0.00106 0.00019 0.00125 3.12137 D81 -3.13200 -0.00000 -0.00011 -0.00009 -0.00020 -3.13220 D82 0.00191 -0.00000 -0.00002 -0.00006 -0.00008 0.00183 D83 0.00619 -0.00000 -0.00029 -0.00002 -0.00031 0.00588 D84 3.14010 -0.00000 -0.00020 0.00001 -0.00019 3.13991 D85 0.00484 -0.00000 -0.00007 -0.00018 -0.00025 0.00459 D86 3.13895 -0.00000 0.00023 -0.00013 0.00010 3.13905 D87 -3.12359 -0.00001 -0.00084 -0.00020 -0.00104 -3.12463 D88 0.01053 -0.00001 -0.00054 -0.00016 -0.00070 0.00983 D89 3.14004 -0.00000 0.00001 -0.00006 -0.00004 3.14000 D90 0.00045 -0.00000 -0.00014 0.00005 -0.00009 0.00036 D91 0.00592 -0.00001 -0.00028 -0.00010 -0.00038 0.00554 D92 -3.13368 -0.00000 -0.00044 0.00001 -0.00043 -3.13411 D93 3.14128 0.00001 -0.00002 0.00019 0.00017 3.14144 D94 0.00238 0.00000 -0.00001 0.00005 0.00004 0.00241 D95 -0.00231 0.00000 0.00013 0.00008 0.00021 -0.00210 D96 -3.14121 0.00000 0.00014 -0.00006 0.00008 -3.14113 D97 -0.00107 -0.00000 0.00009 -0.00010 -0.00001 -0.00108 D98 -3.13497 -0.00000 -0.00001 -0.00013 -0.00014 -3.13511 D99 3.13782 0.00000 0.00008 0.00004 0.00012 3.13794 D100 0.00392 0.00000 -0.00002 0.00002 -0.00000 0.00392 D101 -3.13384 0.00001 -0.00019 0.00044 0.00025 -3.13359 D102 0.01021 0.00001 -0.00001 0.00045 0.00043 0.01065 D103 -0.00069 -0.00000 0.00009 -0.00013 -0.00004 -0.00074 D104 -3.13983 0.00000 0.00026 -0.00012 0.00014 -3.13969 D105 -0.00571 -0.00001 0.00026 -0.00067 -0.00041 -0.00612 D106 3.13521 -0.00001 0.00015 -0.00036 -0.00021 3.13501 D107 -3.13860 0.00001 -0.00003 -0.00008 -0.00011 -3.13871 D108 0.00233 0.00000 -0.00014 0.00022 0.00009 0.00242 D109 3.14064 0.00000 0.00000 0.00001 0.00001 3.14065 D110 -0.00113 -0.00000 -0.00007 -0.00000 -0.00007 -0.00120 D111 -0.00342 -0.00000 -0.00017 -0.00000 -0.00018 -0.00360 D112 3.13799 -0.00001 -0.00024 -0.00001 -0.00025 3.13774 D113 -3.14039 0.00000 0.00001 0.00004 0.00005 -3.14034 D114 0.00116 -0.00000 -0.00007 0.00001 -0.00006 0.00110 D115 0.00139 0.00000 0.00007 0.00005 0.00013 0.00151 D116 -3.14025 -0.00000 -0.00001 0.00002 0.00002 -3.14023 D117 0.00020 -0.00000 -0.00011 0.00003 -0.00008 0.00012 D118 -3.14080 -0.00001 -0.00010 -0.00004 -0.00014 -3.14095 D119 -3.14135 0.00000 -0.00003 0.00006 0.00003 -3.14132 D120 0.00083 -0.00000 -0.00002 -0.00001 -0.00003 0.00080 D121 3.13883 -0.00000 0.00004 0.00012 0.00017 3.13900 D122 -0.00211 -0.00000 0.00015 -0.00018 -0.00003 -0.00214 D123 -0.00334 -0.00000 0.00004 0.00019 0.00023 -0.00311 D124 3.13891 0.00000 0.00014 -0.00011 0.00003 3.13894 Item Value Threshold Converged? Maximum Force 0.000190 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.038691 0.001800 NO RMS Displacement 0.006402 0.001200 NO Predicted change in Energy=-1.190448D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.930693 8.084042 6.768578 2 9 0 -1.989535 10.797873 2.723553 3 9 0 2.438668 9.274158 -0.046304 4 8 0 1.115467 8.456887 4.501358 5 7 0 1.102156 11.310924 5.048171 6 7 0 2.127941 11.127650 5.922928 7 7 0 2.596098 12.827295 4.509401 8 7 0 -0.480553 7.372774 6.522360 9 7 0 3.715431 4.005708 11.951361 10 6 0 2.995632 12.055544 5.558050 11 6 0 1.403145 12.330892 4.218793 12 6 0 -0.096438 10.484779 5.101017 13 6 0 -0.035313 9.221515 4.184140 14 6 0 -1.338476 8.365054 4.409417 15 6 0 -1.394969 7.130857 3.486065 16 6 0 -1.450830 7.926151 5.850626 17 6 0 -2.148639 7.350952 8.119393 18 6 0 -0.847590 7.042474 7.815654 19 6 0 2.947102 4.520417 11.256294 20 6 0 0.130011 6.400784 8.711850 21 6 0 -0.109904 6.291864 10.092074 22 6 0 0.806828 5.675681 10.928775 23 6 0 1.997957 5.154770 10.398007 24 6 0 2.252801 5.261929 9.022835 25 6 0 1.326735 5.879081 8.194516 26 6 0 0.093829 9.637286 2.714221 27 6 0 1.218304 9.265201 1.970172 28 6 0 1.329538 9.653856 0.646330 29 6 0 0.367209 10.408033 -0.002245 30 6 0 -0.758101 10.786840 0.724842 31 6 0 -0.868500 10.399725 2.049470 32 1 0 3.939546 12.183269 6.066195 33 1 0 0.738757 12.677092 3.442825 34 1 0 0.928791 7.982755 5.334088 35 1 0 -2.195472 9.001594 4.186191 36 1 0 -2.690857 7.180192 9.035386 37 1 0 -1.014584 6.700924 10.523581 38 1 0 0.609390 5.601254 11.990660 39 1 0 3.169985 4.861074 8.609829 40 1 0 1.525498 5.953644 7.134007 41 1 0 1.995268 8.673211 2.431477 42 1 0 0.491181 10.690618 -1.039465 43 1 0 -1.546153 11.376444 0.274264 44 1 0 -0.951083 11.105757 4.836668 45 1 0 -0.208632 10.172176 6.137509 46 1 0 -0.535379 6.479992 3.652221 47 1 0 -2.303714 6.559706 3.685269 48 1 0 -1.407212 7.432310 2.437552 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.961137 0.000000 3 F 8.757227 5.440845 0.000000 4 O 4.653033 4.275728 4.806248 0.000000 5 N 5.443936 3.902002 5.646977 2.905978 0.000000 6 N 5.963929 5.224783 6.258091 3.190445 1.360524 7 N 7.625467 5.323142 5.779620 4.614411 2.195795 8 N 2.563145 5.332848 7.435352 2.794107 4.493020 9 N 9.362960 12.799711 13.165510 9.059545 10.385058 10 C 7.235989 5.870946 6.281329 4.195468 2.097544 11 C 6.581740 4.012004 5.348549 3.894935 1.348628 12 C 4.071523 3.055189 5.864067 2.437345 1.456686 13 C 4.044303 2.904687 4.901021 1.417595 2.531011 14 C 2.860029 3.030615 5.911576 2.457381 3.878510 15 C 3.747253 3.792353 5.636323 3.015206 5.113587 16 C 1.748588 4.279670 7.191599 2.947556 4.314900 17 C 1.724451 6.404816 9.561418 4.996765 5.973396 18 C 2.553537 6.429351 8.808534 4.103500 5.447947 19 C 8.208989 11.686938 12.272135 8.029935 9.383795 20 C 3.997196 7.725709 9.502181 4.788207 6.202990 21 C 4.713213 8.839244 10.870879 6.119230 7.218103 22 C 6.089048 10.068871 11.664660 7.010140 8.150134 23 C 6.785645 10.326759 11.235979 6.815661 8.204964 24 C 6.317801 9.398141 9.918761 5.651995 7.328866 25 C 5.002085 8.069920 8.981874 4.508785 6.281309 26 C 5.291324 2.384839 3.640141 2.372961 3.043864 27 C 6.452443 3.634130 2.357020 2.659107 3.697642 28 C 7.622060 4.079201 1.361646 4.042251 4.708904 29 C 7.881696 3.624389 2.361896 4.964806 5.182862 30 C 6.967928 2.347637 3.619697 4.816743 4.735651 31 C 5.646681 1.367344 4.073883 3.704389 3.702157 32 H 8.031014 6.945976 6.933845 4.930524 3.138176 33 H 6.754377 3.390043 5.161751 4.367211 2.139068 34 H 4.118694 4.822490 5.735509 0.976263 3.344924 35 H 2.837459 2.325584 6.282002 3.370215 4.117082 36 H 2.452119 7.308810 10.638318 6.056028 6.880972 37 H 4.436726 8.864309 11.413543 6.624779 7.464102 38 H 6.779864 10.937940 12.717113 8.031214 9.002294 39 H 7.141148 9.824178 9.743653 5.833562 7.652574 40 H 4.952754 7.434657 7.963451 3.655844 5.764580 41 H 6.589588 4.525280 2.587883 2.259481 3.821292 42 H 8.914538 4.508410 2.604886 6.006663 6.149584 43 H 7.411679 2.555455 4.516765 5.785876 5.459672 44 H 4.096571 2.374537 6.220014 3.376325 2.074275 45 H 3.488290 3.901053 6.786323 2.715225 2.049773 46 H 4.245255 4.649849 5.507395 2.711908 5.288488 47 H 3.496213 4.357255 6.616877 3.994508 6.002626 48 H 4.637191 3.427523 4.934849 3.416572 5.306214 6 7 8 9 10 6 N 0.000000 7 N 2.259650 0.000000 8 N 4.611145 6.577962 0.000000 9 N 9.464893 11.595519 7.643132 0.000000 10 C 1.321745 1.361944 5.911183 10.304969 0.000000 11 C 2.208437 1.324388 5.782532 11.595170 2.098914 12 C 2.456966 3.617615 3.442722 10.170345 3.498153 13 C 3.366957 4.475686 3.013860 10.079804 4.371038 14 C 4.683876 5.949997 2.487002 10.071087 5.807199 15 C 5.858630 7.030308 3.180215 10.370341 6.915421 16 C 4.802336 6.495977 1.303415 8.903881 6.075238 17 C 6.113677 8.095363 2.309437 7.762857 7.426789 18 C 5.396745 7.500296 1.384349 6.866381 6.708054 19 C 8.530613 10.707380 6.503452 1.156881 9.447247 20 C 5.840640 8.064874 2.472129 5.393149 7.080575 21 C 6.765690 9.011134 3.748147 4.828732 7.963776 22 C 7.518498 9.775246 4.894279 3.506347 8.621960 23 C 7.464484 9.690257 5.107171 2.585144 8.487709 24 C 6.635639 8.816104 4.263715 3.506229 7.662227 25 C 5.774905 7.966745 2.879846 4.830039 6.919889 26 C 4.081004 4.433980 4.467645 11.408568 4.728192 27 C 4.463232 4.586340 5.214385 11.555174 4.880347 28 C 5.536424 5.157344 6.558010 12.860707 5.715677 29 C 6.222998 5.583523 7.245825 13.967429 6.367086 30 C 5.955290 5.453164 6.733803 13.857524 6.249802 31 C 4.950980 4.893648 5.414765 12.646870 5.475709 32 H 2.101612 2.154816 6.548758 10.077595 1.079583 33 H 3.237517 2.147059 6.253483 12.507945 3.154994 34 H 3.416879 5.189373 1.941731 8.207958 4.572702 35 H 5.121354 6.140000 3.324408 10.963372 6.177068 36 H 6.963522 8.962489 3.352288 7.721450 8.258152 37 H 7.115995 9.313421 4.092229 5.628125 8.331284 38 H 8.346521 10.589235 5.850518 3.492106 9.419685 39 H 6.897483 8.977947 4.898223 3.492134 7.816914 40 H 5.347896 7.435174 2.532248 5.638897 6.471330 41 H 4.269907 4.683501 4.955417 10.741170 4.713424 42 H 7.165535 6.307613 8.314659 14.961463 7.187664 43 H 6.743016 6.099147 7.496905 14.777233 7.000528 44 H 3.265093 3.956424 4.122878 11.081783 4.122991 45 H 2.533485 4.191289 2.838785 9.339404 3.761669 46 H 5.818085 7.129457 3.006288 9.647135 6.869280 47 H 6.746317 7.998126 3.469018 10.539511 7.860955 48 H 6.188755 7.030285 4.189022 11.335592 7.106113 11 12 13 14 15 11 C 0.000000 12 C 2.536770 0.000000 13 C 3.426163 1.562126 0.000000 14 C 4.825008 2.552294 1.575598 0.000000 15 C 5.950353 3.942468 2.589754 1.542405 0.000000 16 C 5.496344 2.990463 2.541423 1.510742 2.495348 17 C 7.254630 4.810717 4.842661 3.930482 4.699382 18 C 6.780161 4.447802 4.312296 3.686819 4.364948 19 C 10.626088 9.095283 9.000582 8.945789 9.276014 20 C 7.548153 5.456043 5.337042 4.952347 5.492486 21 C 8.558891 6.518540 6.594854 6.172528 6.781936 22 C 9.469493 7.609604 7.666305 7.371369 7.896795 23 C 9.488584 7.800871 7.699658 7.569737 7.949328 24 C 8.589003 6.941019 6.657834 6.618934 6.888755 25 C 7.578792 5.727793 5.395383 5.254559 5.580693 26 C 3.351651 2.539929 1.533038 2.558077 3.015700 27 C 3.806433 3.608062 2.544626 3.646547 3.698993 28 C 4.464799 4.750587 3.816521 4.789586 4.674672 29 C 4.752654 5.124856 4.369859 5.152270 5.100339 30 C 4.388938 4.436209 3.865153 4.447244 4.625599 31 C 3.687240 3.148850 2.576664 3.151208 3.609221 32 H 3.141340 4.483927 5.302229 6.721696 7.787233 33 H 1.078607 2.872871 3.617976 4.882916 5.942675 34 H 4.513889 2.713953 1.945868 2.478239 3.088815 35 H 4.902585 2.728130 2.171326 1.090621 2.151892 36 H 8.154149 5.755916 5.895210 4.963106 5.698836 37 H 8.791605 6.675684 6.892087 6.344859 7.060890 38 H 10.311158 8.474325 8.629234 8.301085 8.870472 39 H 8.843139 7.389678 6.991001 7.088551 7.227978 40 H 7.013040 5.224453 4.670848 4.630403 4.818966 41 H 4.113848 3.844927 2.737832 3.888581 3.871010 42 H 5.583141 6.171968 5.451744 6.200500 6.058868 43 H 5.016836 5.118036 4.713119 5.119677 5.325743 44 H 2.724907 1.088996 2.194264 2.800726 4.221492 45 H 3.307470 1.088404 2.179323 2.743819 4.205612 46 H 6.189662 4.281355 2.837067 2.184438 1.090929 47 H 6.879829 4.720446 3.532668 2.171487 1.091656 48 H 5.921743 4.257904 2.852005 2.182427 1.091056 16 17 18 19 20 16 C 0.000000 17 C 2.442354 0.000000 18 C 2.237436 1.371184 0.000000 19 C 7.756422 6.619566 5.709506 0.000000 20 C 3.607272 2.538911 1.473309 4.236269 0.000000 21 C 4.739078 3.028131 2.507925 3.720043 1.405148 22 C 5.995768 4.408395 3.781104 2.454114 2.428705 23 C 6.344554 5.216278 4.281251 1.428263 2.808006 24 C 5.556787 4.955088 3.773599 2.453616 2.428979 25 C 4.171234 3.774953 2.494937 3.721027 1.404264 26 C 3.892427 6.282664 5.800339 10.358114 6.815263 27 C 4.896453 7.267295 6.586204 10.570420 7.405369 28 C 6.148179 8.558490 7.934633 11.897060 8.779177 29 C 6.612193 9.035278 8.597806 12.964358 9.594257 30 C 5.910759 8.271536 8.019220 12.802659 9.155246 31 C 4.572358 6.912144 6.672364 11.571114 7.834275 32 H 6.872095 8.039460 7.239133 9.308135 7.412772 33 H 5.758753 7.653438 7.306644 11.509059 8.217375 34 H 2.435695 4.198532 3.193403 7.150796 3.814441 35 H 2.116934 4.265781 4.339117 9.824122 5.714340 36 H 3.498117 1.078056 2.214577 6.617660 2.944393 37 H 4.850568 2.736556 2.734486 4.581095 2.163920 38 H 6.881110 5.065064 4.650869 2.678133 3.408760 39 H 6.193531 5.893027 4.640056 2.677593 3.409187 40 H 3.794256 4.052497 2.698470 4.590027 2.153348 41 H 4.911647 7.160498 6.303214 9.799443 6.934421 42 H 7.673789 10.099836 9.670283 13.974570 10.659328 43 H 6.558157 8.838192 8.726044 13.703994 9.937786 44 H 3.374574 5.129229 5.039378 9.988701 6.190523 45 H 2.582632 3.956109 3.608250 8.252453 4.578789 46 H 2.786111 4.828748 4.212842 8.590084 5.103810 47 H 2.698769 4.506837 4.406069 9.436641 5.587020 48 H 3.448892 5.730589 5.421174 10.257163 6.541706 21 22 23 24 25 21 C 0.000000 22 C 1.385694 0.000000 23 C 2.414468 1.404226 0.000000 24 C 2.790415 2.427887 1.402685 0.000000 25 C 2.415585 2.790671 2.414650 1.387295 0.000000 26 C 8.103460 9.147763 9.097209 7.975182 6.758535 27 C 8.750438 9.659738 9.409140 8.175355 7.086609 28 C 10.129021 11.037562 10.760286 9.503014 8.439434 29 C 10.911726 11.919548 11.765261 10.558879 9.413766 30 C 10.410092 11.519253 11.527627 10.413783 9.177618 31 C 9.062752 10.196341 10.267628 9.206915 7.938317 32 H 8.204536 8.706739 8.481401 7.713091 7.148379 33 H 9.257639 10.250066 10.322087 9.402845 8.314881 34 H 5.155233 6.052932 5.897787 4.771033 3.572933 35 H 6.824345 8.095551 8.424343 7.560777 6.182451 36 H 2.926950 4.252326 5.286213 5.302796 4.305927 37 H 1.082577 2.129048 3.388475 3.872822 3.403196 38 H 2.144517 1.082645 2.159632 3.409387 3.873303 39 H 3.873226 3.409634 2.158121 1.082813 2.146250 40 H 3.396924 3.872210 3.393393 2.138951 1.081548 41 H 8.293812 9.088545 8.708906 7.426249 6.439466 42 H 11.984219 12.980292 12.795771 11.568226 10.445834 43 H 11.149223 12.310720 12.400005 11.329468 10.060064 44 H 7.176381 8.348039 8.662539 7.870146 6.616778 45 H 5.541223 6.648748 6.942279 6.204376 5.001929 46 H 6.456635 7.442895 7.326639 6.172611 4.945808 47 H 6.777293 7.932550 8.095621 7.136923 5.828956 48 H 7.846996 8.949223 8.952721 7.840422 6.559697 26 27 28 29 30 26 C 0.000000 27 C 1.398750 0.000000 28 C 2.409030 1.384190 0.000000 29 C 2.836896 2.433281 1.384020 0.000000 30 C 2.450488 2.787904 2.376564 1.392291 0.000000 31 C 1.396167 2.376591 2.712286 2.395116 1.384444 32 H 5.701518 5.718190 6.525719 7.262164 7.248997 33 H 3.191742 3.746956 4.160452 4.141882 3.633327 34 H 3.209102 3.611706 4.992820 5.888446 5.652756 35 H 2.794941 4.078492 5.038031 5.107680 4.151394 36 H 7.331365 8.339428 9.625947 10.072215 9.263293 37 H 8.416466 9.204462 10.572360 11.244778 10.619595 38 H 10.129544 10.686695 12.067974 12.922598 12.477138 39 H 8.187376 8.203075 9.474984 10.620364 10.616854 40 H 5.929030 6.142147 7.471273 8.491720 8.345778 41 H 2.150549 1.080245 2.142804 3.403409 3.867955 42 H 3.918872 3.408582 2.149331 1.082150 2.163965 43 H 3.415787 3.869842 3.372735 2.162228 1.082441 44 H 2.784426 4.038649 4.986800 5.063575 4.128687 45 H 3.478001 4.497272 5.726052 6.171208 5.475098 46 H 3.353245 3.696225 4.752547 5.440523 5.212302 47 H 4.020279 4.760868 5.657688 5.961645 5.387180 48 H 2.681714 3.235934 3.953928 4.237465 3.821988 31 32 33 34 35 31 C 0.000000 32 H 6.514017 0.000000 33 H 3.116266 4.167852 0.000000 34 H 4.456536 5.219670 5.064563 0.000000 35 H 2.877708 7.162117 4.761468 3.480908 0.000000 36 H 7.905024 8.820948 8.558908 5.238852 5.203615 37 H 9.247325 8.629473 9.430054 5.687762 6.844713 38 H 11.137178 9.461085 11.097283 7.076970 8.963219 39 H 9.488115 7.789534 9.679822 5.049586 8.093244 40 H 7.165987 6.765802 7.710288 2.777239 5.641386 41 H 3.365702 5.414047 4.316563 3.168478 4.555125 42 H 3.387458 8.038012 4.909002 6.938746 6.113786 43 H 2.136481 8.018125 4.117314 6.576040 4.622197 44 H 2.876416 5.156649 2.695821 3.678926 2.529649 45 H 4.147200 4.610527 3.799142 2.594760 3.020835 46 H 4.247833 7.640655 6.330191 2.689009 3.065861 47 H 4.413777 8.733360 6.836507 3.897789 2.495086 48 H 3.040785 8.020380 5.755302 3.761625 2.478254 36 37 38 39 40 36 H 0.000000 37 H 2.292229 0.000000 38 H 4.703012 2.449262 0.000000 39 H 6.317347 4.955614 4.305174 0.000000 40 H 4.785114 4.301123 4.954847 2.464974 0.000000 41 H 8.234106 8.856144 10.135855 7.354208 5.452570 42 H 11.133332 12.324326 13.989272 11.587426 9.503387 43 H 9.781418 11.277924 13.239075 11.583335 9.268111 44 H 6.005507 7.193579 9.160471 8.379499 6.160802 45 H 4.848825 5.651263 7.471402 6.762781 4.668642 46 H 5.840791 6.891592 8.462402 6.397539 4.080085 47 H 5.399874 6.960195 8.853492 7.556323 5.188831 48 H 6.726272 8.128527 9.933847 8.103024 5.730963 41 42 43 44 45 41 H 0.000000 42 H 4.287149 0.000000 43 H 4.950021 2.519320 0.000000 44 H 4.514777 6.064767 4.609003 0.000000 45 H 4.564948 7.229625 6.133260 1.764936 0.000000 46 H 3.564351 6.387105 6.033863 4.793060 4.462695 47 H 4.951782 6.870151 5.950615 4.880769 4.842808 48 H 3.621705 5.129338 4.500591 4.411125 4.757431 46 47 48 46 H 0.000000 47 H 1.770438 0.000000 48 H 1.772688 1.766904 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): 0.2256584 0.0704289 0.0648545 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 3100.3937267574 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.01D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.33D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-74903.chk" B after Tr= -0.007621 -0.001229 0.002434 Rot= 1.000000 0.000074 -0.000098 0.000179 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 4.00D-15 for 3311. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2756 2611. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1915. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-15 for 2821 2706. Error on total polarization charges = 0.02224 SCF Done: E(RB3LYP) = -1795.82701919 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 -0.000085527 0.000014251 0.000043191 2 9 0.000025199 0.000005398 -0.000016942 3 9 0.000043732 -0.000015610 -0.000026173 4 8 0.000054794 -0.000003534 -0.000073048 5 7 0.000000086 0.000180382 0.000025700 6 7 0.000031365 -0.000031474 0.000043893 7 7 0.000060069 0.000060163 -0.000051709 8 7 -0.000129188 0.000096382 -0.000028020 9 7 0.000003641 0.000020683 0.000004630 10 6 -0.000100351 -0.000063254 0.000012500 11 6 0.000028997 -0.000116901 0.000006362 12 6 -0.000041558 -0.000130831 -0.000038575 13 6 -0.000079194 0.000075736 -0.000092249 14 6 -0.000020797 -0.000002666 0.000007274 15 6 -0.000007884 0.000005404 0.000016741 16 6 0.000274529 -0.000112142 -0.000030845 17 6 -0.000000409 0.000030238 -0.000072395 18 6 0.000025732 -0.000063942 0.000087035 19 6 0.000010396 -0.000054661 0.000000698 20 6 0.000006963 0.000013022 -0.000030365 21 6 0.000004018 -0.000025051 -0.000047886 22 6 0.000045639 -0.000007017 -0.000033073 23 6 -0.000015080 0.000019234 0.000023255 24 6 -0.000005683 -0.000000015 0.000028110 25 6 -0.000039996 0.000043642 0.000030155 26 6 -0.000037977 -0.000017862 0.000033938 27 6 0.000021243 0.000007607 -0.000021631 28 6 -0.000067530 0.000006405 0.000085617 29 6 0.000022648 0.000006162 -0.000032836 30 6 0.000016171 -0.000002104 -0.000017229 31 6 -0.000028356 -0.000014646 0.000068031 32 1 0.000001681 0.000011654 -0.000010557 33 1 -0.000006975 0.000026911 0.000013331 34 1 -0.000023453 -0.000015359 0.000057144 35 1 0.000017877 0.000050575 0.000007946 36 1 0.000003048 0.000015669 -0.000004828 37 1 -0.000005280 -0.000009185 0.000008396 38 1 0.000015090 -0.000004333 -0.000006842 39 1 -0.000009439 0.000002529 0.000009608 40 1 -0.000001912 -0.000001344 -0.000001253 41 1 0.000007962 -0.000007466 -0.000010602 42 1 -0.000013062 0.000004530 0.000005241 43 1 -0.000001417 0.000002830 -0.000002567 44 1 -0.000012742 0.000030869 0.000002247 45 1 0.000037284 -0.000011442 0.000019881 46 1 0.000000865 -0.000001346 0.000000434 47 1 -0.000017518 -0.000017367 -0.000001928 48 1 -0.000007699 -0.000000727 0.000010193 ------------------------------------------------------------------- Cartesian Forces: Max 0.000274529 RMS 0.000047688 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000118965 RMS 0.000024800 Search for a local minimum. Step number 12 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 DE= -1.92D-06 DEPred=-1.19D-06 R= 1.61D+00 TightC=F SS= 1.41D+00 RLast= 2.25D-02 DXNew= 7.1352D-01 6.7569D-02 Trust test= 1.61D+00 RLast= 2.25D-02 DXMaxT set to 4.24D-01 ITU= 1 1 1 1 0 1 0 1 0 -1 1 0 Eigenvalues --- 0.00078 0.00231 0.00290 0.00541 0.00710 Eigenvalues --- 0.00822 0.00985 0.01256 0.01525 0.01587 Eigenvalues --- 0.01762 0.01843 0.02010 0.02040 0.02055 Eigenvalues --- 0.02113 0.02119 0.02141 0.02155 0.02158 Eigenvalues --- 0.02161 0.02181 0.02188 0.02193 0.02202 Eigenvalues --- 0.02228 0.02236 0.02256 0.02271 0.02284 Eigenvalues --- 0.02333 0.02420 0.02473 0.02507 0.02718 Eigenvalues --- 0.03532 0.04265 0.04353 0.04703 0.05107 Eigenvalues --- 0.05393 0.05460 0.05592 0.05804 0.06079 Eigenvalues --- 0.06911 0.08125 0.08580 0.09729 0.12826 Eigenvalues --- 0.15704 0.15874 0.15951 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16004 Eigenvalues --- 0.16022 0.16089 0.16133 0.16736 0.18020 Eigenvalues --- 0.18153 0.19289 0.20660 0.21970 0.22046 Eigenvalues --- 0.22388 0.22811 0.22930 0.23597 0.23694 Eigenvalues --- 0.24224 0.24488 0.24671 0.24969 0.24993 Eigenvalues --- 0.25027 0.25036 0.25377 0.25709 0.26648 Eigenvalues --- 0.26869 0.27687 0.28372 0.28962 0.29471 Eigenvalues --- 0.30304 0.32069 0.33568 0.34584 0.34705 Eigenvalues --- 0.34758 0.34862 0.35064 0.35304 0.35475 Eigenvalues --- 0.35615 0.35647 0.35667 0.35692 0.35765 Eigenvalues --- 0.35848 0.35939 0.36150 0.36257 0.36492 Eigenvalues --- 0.37000 0.37786 0.41184 0.41451 0.42171 Eigenvalues --- 0.42617 0.42798 0.43564 0.45188 0.46015 Eigenvalues --- 0.46343 0.46410 0.46683 0.46959 0.47221 Eigenvalues --- 0.47873 0.48238 0.48923 0.49680 0.51010 Eigenvalues --- 0.51353 0.53015 0.53273 0.54152 0.59237 Eigenvalues --- 0.63339 0.65612 1.31424 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-3.97256247D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.97440 -0.29204 -0.33087 -0.69408 -0.22187 RFO-DIIS coefs: 0.04578 0.38703 0.24772 -0.08758 -0.02848 Iteration 1 RMS(Cart)= 0.01038879 RMS(Int)= 0.00004276 Iteration 2 RMS(Cart)= 0.00007116 RMS(Int)= 0.00000113 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000113 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30435 0.00007 0.00076 -0.00009 0.00067 3.30502 R2 3.25874 -0.00003 -0.00018 -0.00005 -0.00023 3.25851 R3 2.58391 -0.00003 0.00006 -0.00006 -0.00000 2.58390 R4 2.57314 0.00005 -0.00047 0.00022 -0.00025 2.57289 R5 2.67887 0.00003 0.00025 -0.00031 -0.00006 2.67880 R6 1.84487 0.00006 -0.00017 0.00012 -0.00005 1.84482 R7 2.57102 0.00000 -0.00039 0.00039 -0.00000 2.57102 R8 2.54854 -0.00004 0.00040 -0.00035 0.00005 2.54859 R9 2.75274 0.00004 0.00014 0.00004 0.00018 2.75291 R10 2.49774 -0.00004 -0.00023 0.00007 -0.00016 2.49757 R11 2.57370 0.00002 0.00046 -0.00018 0.00028 2.57398 R12 2.50273 0.00001 -0.00048 0.00043 -0.00005 2.50268 R13 2.46310 -0.00011 -0.00024 -0.00005 -0.00028 2.46282 R14 2.61604 0.00003 0.00005 0.00014 0.00019 2.61623 R15 2.18619 -0.00000 0.00026 -0.00014 0.00013 2.18631 R16 2.04012 -0.00000 -0.00016 0.00014 -0.00002 2.04009 R17 2.03827 0.00000 -0.00010 0.00008 -0.00002 2.03825 R18 2.95199 -0.00002 -0.00005 0.00009 0.00004 2.95203 R19 2.05790 0.00003 -0.00015 0.00011 -0.00004 2.05786 R20 2.05679 0.00002 -0.00014 0.00008 -0.00006 2.05673 R21 2.97745 -0.00005 0.00089 -0.00050 0.00039 2.97784 R22 2.89702 -0.00007 -0.00021 -0.00010 -0.00031 2.89671 R23 2.91472 0.00000 -0.00006 -0.00005 -0.00011 2.91462 R24 2.85489 -0.00002 -0.00037 0.00038 0.00001 2.85490 R25 2.06098 0.00001 -0.00017 0.00009 -0.00008 2.06089 R26 2.06156 0.00000 -0.00007 0.00003 -0.00004 2.06152 R27 2.06293 0.00002 0.00000 0.00005 0.00005 2.06298 R28 2.06180 -0.00001 -0.00013 0.00009 -0.00003 2.06176 R29 2.59116 0.00000 0.00006 -0.00002 0.00003 2.59119 R30 2.03723 -0.00001 -0.00008 0.00003 -0.00006 2.03717 R31 2.78415 -0.00001 0.00025 -0.00015 0.00011 2.78426 R32 2.69903 0.00003 -0.00032 0.00018 -0.00014 2.69888 R33 2.65535 -0.00002 0.00022 -0.00008 0.00014 2.65548 R34 2.65367 -0.00005 0.00019 -0.00012 0.00007 2.65374 R35 2.61858 0.00003 0.00012 -0.00010 0.00002 2.61860 R36 2.04577 0.00001 -0.00013 0.00007 -0.00006 2.04571 R37 2.65360 -0.00006 0.00010 -0.00010 0.00000 2.65361 R38 2.04590 -0.00001 -0.00011 0.00005 -0.00006 2.04584 R39 2.65069 -0.00003 0.00005 -0.00008 -0.00004 2.65065 R40 2.62161 0.00003 0.00015 -0.00007 0.00008 2.62168 R41 2.04622 -0.00001 -0.00010 0.00004 -0.00006 2.04616 R42 2.04383 0.00000 -0.00008 0.00002 -0.00006 2.04377 R43 2.64325 0.00002 0.00006 0.00001 0.00007 2.64332 R44 2.63837 -0.00002 -0.00041 0.00017 -0.00024 2.63814 R45 2.61574 -0.00004 -0.00002 -0.00004 -0.00006 2.61568 R46 2.04137 0.00001 0.00011 -0.00005 0.00007 2.04143 R47 2.61542 -0.00000 0.00033 -0.00013 0.00020 2.61562 R48 2.63105 0.00000 -0.00028 0.00010 -0.00018 2.63087 R49 2.04497 -0.00001 0.00011 -0.00006 0.00005 2.04502 R50 2.61622 0.00003 0.00019 -0.00002 0.00017 2.61639 R51 2.04552 0.00000 -0.00007 0.00005 -0.00003 2.04549 A1 1.55982 -0.00002 -0.00049 0.00035 -0.00014 1.55968 A2 1.87298 -0.00003 0.00138 -0.00169 -0.00031 1.87267 A3 1.90605 0.00002 0.00072 -0.00070 0.00002 1.90608 A4 2.11841 -0.00007 -0.00102 0.00067 -0.00034 2.11808 A5 2.25865 0.00005 0.00030 0.00003 0.00034 2.25898 A6 1.79558 -0.00004 -0.00131 0.00128 -0.00004 1.79554 A7 1.79343 -0.00005 -0.00112 0.00096 -0.00016 1.79328 A8 1.96643 0.00004 0.00000 0.00025 0.00025 1.96669 A9 2.00179 0.00006 0.00152 -0.00142 0.00011 2.00190 A10 2.12598 -0.00001 -0.00069 0.00081 0.00012 2.12610 A11 2.15539 -0.00004 -0.00083 0.00060 -0.00023 2.15516 A12 1.92790 0.00002 0.00019 -0.00012 0.00007 1.92797 A13 2.15041 0.00000 -0.00067 0.00020 -0.00048 2.14994 A14 2.20482 -0.00002 0.00048 -0.00007 0.00040 2.20523 A15 1.98794 0.00003 -0.00001 0.00005 0.00004 1.98798 A16 1.88972 -0.00001 0.00043 -0.00026 0.00017 1.88989 A17 1.85694 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2.09197 0.00002 -0.00009 0.00013 0.00005 2.09202 A55 2.09689 0.00000 -0.00005 0.00001 -0.00004 2.09685 A56 2.09430 -0.00003 0.00014 -0.00015 -0.00000 2.09430 A57 2.09592 0.00002 -0.00010 0.00009 -0.00002 2.09590 A58 2.09710 0.00002 -0.00005 0.00011 0.00006 2.09716 A59 2.09017 -0.00004 0.00015 -0.00019 -0.00004 2.09013 A60 2.09217 0.00002 -0.00019 0.00013 -0.00006 2.09211 A61 2.09387 -0.00002 0.00022 -0.00012 0.00010 2.09398 A62 2.09714 -0.00000 -0.00003 -0.00001 -0.00005 2.09709 A63 2.11085 0.00002 0.00025 -0.00002 0.00022 2.11108 A64 2.08546 -0.00001 -0.00022 0.00014 -0.00008 2.08537 A65 2.08685 -0.00001 -0.00003 -0.00011 -0.00014 2.08671 A66 2.10089 -0.00004 -0.00009 -0.00002 -0.00012 2.10077 A67 2.14905 0.00003 0.00015 -0.00000 0.00015 2.14920 A68 2.03321 0.00001 -0.00007 0.00003 -0.00004 2.03317 A69 2.09285 0.00000 0.00040 -0.00018 0.00022 2.09307 A70 2.09074 0.00001 0.00015 -0.00003 0.00011 2.09086 A71 2.09959 -0.00001 -0.00055 0.00022 -0.00033 2.09926 A72 2.06424 -0.00001 0.00015 -0.00007 0.00008 2.06431 A73 2.07139 -0.00001 0.00042 -0.00023 0.00020 2.07159 A74 2.14756 0.00002 -0.00057 0.00030 -0.00027 2.14729 A75 2.05502 -0.00002 0.00024 -0.00015 0.00009 2.05510 A76 2.10808 0.00002 -0.00015 0.00015 -0.00000 2.10807 A77 2.12009 -0.00000 -0.00009 0.00001 -0.00008 2.12001 A78 2.08063 0.00001 0.00005 0.00002 0.00006 2.08070 A79 2.11676 -0.00001 -0.00015 0.00003 -0.00012 2.11665 A80 2.08579 -0.00000 0.00011 -0.00005 0.00005 2.08584 A81 2.08219 0.00002 0.00016 -0.00001 0.00015 2.08234 A82 2.04389 -0.00000 -0.00011 0.00002 -0.00009 2.04380 A83 2.15710 -0.00002 -0.00005 -0.00001 -0.00006 2.15705 A84 3.14158 -0.00002 -0.00047 0.00022 -0.00025 3.14133 A85 3.14268 -0.00004 0.00093 -0.00088 0.00005 3.14273 D1 -0.00061 -0.00001 -0.00056 0.00043 -0.00014 -0.00075 D2 3.11724 -0.00000 0.00015 -0.00066 -0.00050 3.11673 D3 0.00592 0.00001 -0.00022 0.00015 -0.00008 0.00584 D4 -3.11884 -0.00000 -0.00118 -0.00033 -0.00151 -3.12035 D5 1.32865 -0.00003 -0.00297 0.00033 -0.00264 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0.00157 -0.02220 D79 -0.00765 0.00000 0.00055 0.00004 0.00059 -0.00706 D80 3.12137 0.00000 0.00172 -0.00025 0.00147 3.12284 D81 -3.13220 -0.00000 -0.00018 -0.00032 -0.00049 -3.13269 D82 0.00183 -0.00000 -0.00002 -0.00029 -0.00032 0.00151 D83 0.00588 -0.00000 -0.00035 -0.00004 -0.00039 0.00549 D84 3.13991 -0.00000 -0.00019 -0.00002 -0.00021 3.13970 D85 0.00459 -0.00000 -0.00034 -0.00005 -0.00038 0.00421 D86 3.13905 -0.00000 0.00012 -0.00007 0.00005 3.13910 D87 -3.12463 -0.00000 -0.00149 0.00024 -0.00126 -3.12588 D88 0.00983 -0.00000 -0.00103 0.00021 -0.00082 0.00901 D89 3.14000 0.00000 -0.00012 0.00016 0.00004 3.14005 D90 0.00036 0.00000 -0.00007 0.00005 -0.00002 0.00034 D91 0.00554 0.00000 -0.00058 0.00019 -0.00040 0.00514 D92 -3.13411 0.00000 -0.00053 0.00007 -0.00046 -3.13457 D93 3.14144 -0.00000 0.00032 -0.00017 0.00015 -3.14159 D94 0.00241 -0.00000 0.00013 -0.00012 0.00001 0.00242 D95 -0.00210 -0.00000 0.00027 -0.00005 0.00021 -0.00189 D96 -3.14113 -0.00000 0.00008 -0.00001 0.00007 -3.14106 D97 -0.00108 0.00000 -0.00005 0.00005 -0.00000 -0.00109 D98 -3.13511 -0.00000 -0.00021 0.00003 -0.00018 -3.13529 D99 3.13794 0.00000 0.00013 0.00001 0.00014 3.13808 D100 0.00392 -0.00000 -0.00002 -0.00002 -0.00004 0.00388 D101 -3.13359 0.00001 0.00071 -0.00018 0.00052 -3.13307 D102 0.01065 0.00001 0.00123 -0.00049 0.00074 0.01138 D103 -0.00074 -0.00000 -0.00046 0.00048 0.00001 -0.00072 D104 -3.13969 0.00000 0.00005 0.00017 0.00023 -3.13946 D105 -0.00612 0.00000 -0.00086 0.00047 -0.00039 -0.00651 D106 3.13501 -0.00001 -0.00064 0.00010 -0.00054 3.13447 D107 -3.13871 0.00001 0.00035 -0.00021 0.00014 -3.13857 D108 0.00242 0.00000 0.00057 -0.00058 -0.00001 0.00241 D109 3.14065 -0.00000 0.00021 -0.00025 -0.00003 3.14062 D110 -0.00120 0.00000 -0.00009 0.00007 -0.00002 -0.00122 D111 -0.00360 -0.00000 -0.00031 0.00006 -0.00025 -0.00385 D112 3.13774 0.00000 -0.00061 0.00038 -0.00024 3.13750 D113 -3.14034 0.00000 0.00026 -0.00022 0.00003 -3.14030 D114 0.00110 0.00000 -0.00029 0.00027 -0.00002 0.00108 D115 0.00151 -0.00000 0.00057 -0.00054 0.00002 0.00154 D116 -3.14023 -0.00000 0.00002 -0.00005 -0.00003 -3.14026 D117 0.00012 0.00000 -0.00046 0.00044 -0.00002 0.00010 D118 -3.14095 -0.00000 -0.00065 0.00048 -0.00017 -3.14112 D119 -3.14132 0.00000 0.00009 -0.00006 0.00004 -3.14128 D120 0.00080 -0.00000 -0.00009 -0.00002 -0.00012 0.00069 D121 3.13900 -0.00001 0.00011 -0.00024 -0.00013 3.13886 D122 -0.00214 0.00000 -0.00011 0.00012 0.00001 -0.00212 D123 -0.00311 -0.00001 0.00029 -0.00028 0.00002 -0.00310 D124 3.13894 0.00000 0.00008 0.00009 0.00016 3.13910 Item Value Threshold Converged? Maximum Force 0.000119 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.066821 0.001800 NO RMS Displacement 0.010394 0.001200 NO Predicted change in Energy=-1.625428D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.932929 8.081275 6.767380 2 9 0 -1.989182 10.801627 2.724834 3 9 0 2.434273 9.271719 -0.049271 4 8 0 1.113051 8.453398 4.498075 5 7 0 1.105852 11.305968 5.049053 6 7 0 2.130923 11.117933 5.923636 7 7 0 2.605654 12.817035 4.511442 8 7 0 -0.481308 7.374302 6.522661 9 7 0 3.719760 4.017016 11.953964 10 6 0 3.002062 12.042821 5.559653 11 6 0 1.410899 12.325330 4.220367 12 6 0 -0.095063 10.482940 5.100402 13 6 0 -0.036722 9.220193 4.182591 14 6 0 -1.340962 8.365305 4.409037 15 6 0 -1.400434 7.131922 3.484878 16 6 0 -1.451863 7.926014 5.850246 17 6 0 -2.150456 7.349225 8.118358 18 6 0 -0.848663 7.042794 7.815661 19 6 0 2.950540 4.529687 11.258264 20 6 0 0.129633 6.402889 8.712468 21 6 0 -0.117914 6.278505 10.090109 22 6 0 0.800113 5.664740 10.927184 23 6 0 2.000180 5.161458 10.399544 24 6 0 2.262566 5.283675 9.027068 25 6 0 1.335182 5.898461 8.198399 26 6 0 0.091760 9.636738 2.713003 27 6 0 1.215019 9.263204 1.967774 28 6 0 1.326395 9.652903 0.644286 29 6 0 0.365002 10.409724 -0.002822 30 6 0 -0.758996 10.789988 0.725348 31 6 0 -0.869390 10.401716 2.049731 32 1 0 3.946431 12.166656 6.067890 33 1 0 0.747363 12.674646 3.445081 34 1 0 0.927031 7.980956 5.331885 35 1 0 -2.197368 9.003148 4.187488 36 1 0 -2.692760 7.178696 9.034307 37 1 0 -1.030101 6.672736 10.519525 38 1 0 0.596539 5.578319 11.986964 39 1 0 3.186553 4.896434 8.616332 40 1 0 1.540000 5.984768 7.139967 41 1 0 1.991111 8.668989 2.427769 42 1 0 0.488802 10.693231 -1.039839 43 1 0 -1.546022 11.381752 0.275842 44 1 0 -0.947975 11.106303 4.836160 45 1 0 -0.208495 10.169853 6.136582 46 1 0 -0.541858 6.479334 3.649366 47 1 0 -2.310018 6.562247 3.684619 48 1 0 -1.413575 7.434442 2.436702 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.963180 0.000000 3 F 8.757325 5.440885 0.000000 4 O 4.653834 4.275794 4.805584 0.000000 5 N 5.446379 3.903279 5.647635 2.905302 0.000000 6 N 5.964545 5.225672 6.259084 3.188735 1.360523 7 N 7.628406 5.326007 5.779164 4.611873 2.195849 8 N 2.563229 5.333267 7.435799 2.793810 4.488719 9 N 9.363607 12.798430 13.165942 9.059067 10.374928 10 C 7.237166 5.872757 6.281832 4.192764 2.097445 11 C 6.585448 4.014827 5.348050 3.893288 1.348656 12 C 4.074346 3.054926 5.863764 2.437493 1.456780 13 C 4.045527 2.904839 4.900727 1.417562 2.531143 14 C 2.859513 3.031896 5.911894 2.457207 3.878662 15 C 3.744947 3.793551 5.636836 3.015041 5.113783 16 C 1.748942 4.280895 7.191473 2.947080 4.313688 17 C 1.724327 6.405873 9.561689 4.997612 5.973273 18 C 2.553723 6.430096 8.809252 4.104204 5.445080 19 C 8.209570 11.685783 12.272479 8.029447 9.374175 20 C 3.997454 7.725933 9.503138 4.788821 6.197886 21 C 4.713260 8.843504 10.875661 6.125052 7.223934 22 C 6.089270 10.072056 11.668905 7.014840 8.152873 23 C 6.786274 10.326068 11.236566 6.815511 8.196497 24 C 6.318697 9.393791 9.915337 5.646265 7.309624 25 C 5.002925 8.065503 8.978359 4.502159 6.261956 26 C 5.292087 2.384832 3.640160 2.372722 3.044970 27 C 6.452802 3.634115 2.356930 2.658686 3.698525 28 C 7.622606 4.079374 1.361513 4.041784 4.709908 29 C 7.882491 3.624345 2.362011 4.964360 5.183971 30 C 6.969165 2.347644 3.619688 4.816397 4.736910 31 C 5.647907 1.367343 4.073928 3.704106 3.703402 32 H 8.031515 6.947721 6.934474 4.927540 3.138105 33 H 6.758793 3.393469 5.161014 4.365943 2.138813 34 H 4.119467 4.822572 5.735389 0.976239 3.341807 35 H 2.836678 2.327494 6.282863 3.370098 4.117831 36 H 2.451793 7.309591 10.638544 6.056935 6.880849 37 H 4.436590 8.872699 11.421736 6.634886 7.480320 38 H 6.779823 10.943307 12.723577 8.038427 9.011102 39 H 7.142121 9.816786 9.736617 5.823353 7.624757 40 H 4.953913 7.426349 7.955433 3.640880 5.733722 41 H 6.589674 4.525386 2.587548 2.259123 3.822103 42 H 8.915336 4.508316 2.605145 6.006250 6.150675 43 H 7.413280 2.555484 4.516711 5.785601 5.460927 44 H 4.101274 2.373739 6.218740 3.376393 2.074463 45 H 3.490359 3.900001 6.786430 2.716138 2.049630 46 H 4.243282 4.650992 5.507694 2.712187 5.288711 47 H 3.492689 4.358494 6.617513 3.994442 6.002728 48 H 4.634825 3.428159 4.935746 3.416338 5.306656 6 7 8 9 10 6 N 0.000000 7 N 2.259780 0.000000 8 N 4.604059 6.572494 0.000000 9 N 9.450517 11.578976 7.643258 0.000000 10 C 1.321660 1.362091 5.903924 10.286683 0.000000 11 C 2.208476 1.324363 5.778727 11.583067 2.098880 12 C 2.456816 3.617837 3.440296 10.165252 3.498045 13 C 3.366205 4.475216 3.013453 10.078613 4.370095 14 C 4.682409 5.950140 2.487670 10.071964 5.806023 15 C 5.857159 7.030155 3.183028 10.375184 6.914014 16 C 4.798967 6.494453 1.303267 8.904006 6.072066 17 C 6.111479 8.094898 2.309314 7.763692 7.424639 18 C 5.391145 7.496133 1.384447 6.866686 6.702083 19 C 8.516749 10.691991 6.503488 1.156948 9.429953 20 C 5.832185 8.057330 2.472276 5.393393 7.071062 21 C 6.770290 9.016191 3.749601 4.828667 7.967849 22 C 7.519565 9.776351 4.895351 3.506225 8.622000 23 C 7.451875 9.676993 5.107316 2.585135 8.472394 24 C 6.609628 8.789772 4.262819 3.506359 7.632554 25 C 5.748968 7.941940 2.878513 4.830147 6.891634 26 C 4.081701 4.434899 4.467720 11.407849 4.728901 27 C 4.464051 4.586265 5.214641 11.555094 4.880716 28 C 5.537609 5.157822 6.558590 12.860802 5.716677 29 C 6.224383 5.585181 7.246514 13.967314 6.368848 30 C 5.956624 5.455666 6.734453 13.856919 6.251851 31 C 4.951968 4.895888 5.415067 12.645890 5.477309 32 H 2.101595 2.154810 6.540517 10.055540 1.079571 33 H 3.237411 2.147242 6.250982 12.497631 3.155041 34 H 3.411766 5.184453 1.941494 8.207563 4.566878 35 H 5.120608 6.141636 3.324309 10.963214 6.177096 36 H 6.961450 8.962163 3.352185 7.722760 8.256145 37 H 7.132604 9.331033 4.094910 5.627757 8.348442 38 H 8.354975 10.598064 5.852001 3.491885 9.427972 39 H 6.860904 8.939993 4.896580 3.492488 7.774842 40 H 5.308298 7.397609 2.529339 5.638969 6.429232 41 H 4.270592 4.682482 4.955523 10.741390 4.713115 42 H 7.167072 6.309384 8.315516 14.961612 7.189656 43 H 6.744413 6.102193 7.497734 14.776546 7.002909 44 H 3.265326 3.957313 4.121880 11.077404 4.123506 45 H 2.533196 4.191430 2.835241 9.334374 3.761454 46 H 5.816585 7.128566 3.010059 9.653535 6.867383 47 H 6.744585 7.998115 3.472477 10.546018 7.859430 48 H 6.187914 7.030722 4.191396 11.340556 7.105479 11 12 13 14 15 11 C 0.000000 12 C 2.537082 0.000000 13 C 3.426209 1.562149 0.000000 14 C 4.825985 2.552377 1.575803 0.000000 15 C 5.951136 3.942491 2.589863 1.542349 0.000000 16 C 5.495989 2.990157 2.541377 1.510748 2.495635 17 C 7.255288 4.811743 4.843414 3.930237 4.698818 18 C 6.777680 4.446925 4.312715 3.687341 4.366701 19 C 10.614826 9.090444 8.999430 8.946556 9.280524 20 C 7.542939 5.453836 5.337103 4.953105 5.495479 21 C 8.564767 6.524949 6.599916 6.174557 6.782496 22 C 9.471954 7.613657 7.670142 7.373160 7.898287 23 C 9.478952 7.796737 7.698883 7.570604 7.953584 24 C 8.568233 6.928887 6.652207 6.618767 6.895611 25 C 7.558777 5.714948 5.389131 5.254172 5.587691 26 C 3.352730 2.539810 1.532875 2.558469 3.016047 27 C 3.806463 3.607968 2.544429 3.646783 3.699265 28 C 4.465127 4.750418 3.816402 4.790203 4.675457 29 C 4.753816 5.124443 4.369674 5.153102 5.101452 30 C 4.390999 4.435784 3.865030 4.448295 4.626867 31 C 3.689399 3.148456 2.576514 3.152091 3.610154 32 H 3.141248 4.483816 5.301085 6.720014 7.785208 33 H 1.078597 2.872863 3.618280 4.884745 5.944443 34 H 4.510342 2.712597 1.945612 2.478541 3.090208 35 H 4.904851 2.728165 2.171526 1.090577 2.151802 36 H 8.154869 5.756880 5.895880 4.962714 5.698110 37 H 8.808501 6.690205 6.901672 6.348188 7.059339 38 H 10.320144 8.482827 8.635538 8.303384 8.870572 39 H 8.812828 7.371554 6.981579 7.087509 7.236689 40 H 6.981651 5.202576 4.658336 4.628701 4.829263 41 H 4.113256 3.845192 2.737760 3.888490 3.870740 42 H 5.584243 6.171522 5.451586 6.201413 6.060132 43 H 5.019263 5.117570 4.713068 5.120967 5.327304 44 H 2.725714 1.088975 2.194298 2.801775 4.222131 45 H 3.307627 1.088374 2.179321 2.742861 4.204911 46 H 6.189908 4.281820 2.837569 2.184617 1.090908 47 H 6.880798 4.720413 3.532780 2.171375 1.091682 48 H 5.922828 4.257594 2.851799 2.182174 1.091038 16 17 18 19 20 16 C 0.000000 17 C 2.442345 0.000000 18 C 2.237584 1.371201 0.000000 19 C 7.756472 6.620345 5.709743 0.000000 20 C 3.607403 2.539158 1.473365 4.236446 0.000000 21 C 4.740268 3.027452 2.508235 3.719995 1.405220 22 C 5.996670 4.408270 3.781411 2.454037 2.428862 23 C 6.344721 5.217079 4.281563 1.428188 2.808259 24 C 5.556181 4.956512 3.773825 2.453577 2.429201 25 C 4.170421 3.776346 2.495028 3.720981 1.404301 26 C 3.892511 6.283161 5.800867 10.357417 6.815629 27 C 4.896318 7.267698 6.586865 10.570309 7.406104 28 C 6.148405 8.559041 7.935500 11.897130 8.780113 29 C 6.612732 9.035915 8.598714 12.964255 9.595125 30 C 5.911598 8.272340 8.020102 12.802122 9.155893 31 C 4.572996 6.912820 6.672985 11.570206 7.834586 32 H 6.868187 8.036424 7.231984 9.287362 7.401537 33 H 5.759420 7.654867 7.305273 11.499573 8.213519 34 H 2.435335 4.199339 3.194116 7.150372 3.815034 35 H 2.116780 4.264903 4.338851 9.823883 5.714169 36 H 3.498079 1.078024 2.214557 6.618918 2.944718 37 H 4.852912 2.734673 2.735095 4.580819 2.164083 38 H 6.882364 5.064405 4.651136 2.678051 3.408847 39 H 6.192293 5.894729 4.640140 2.677688 3.409312 40 H 3.792501 4.054437 2.698461 4.589908 2.153304 41 H 4.911154 7.160807 6.303824 9.799590 6.935254 42 H 7.674434 10.100527 9.671317 13.974719 10.660372 43 H 6.559342 8.839213 8.727069 13.703410 9.938489 44 H 3.375872 5.131708 5.039781 9.984675 6.189436 45 H 2.581233 3.956589 3.606607 8.247582 4.575974 46 H 2.786551 4.828684 4.215403 8.596121 5.108008 47 H 2.699302 4.505867 4.408173 9.442715 5.590757 48 H 3.448970 5.729876 5.422703 10.261728 6.544527 21 22 23 24 25 21 C 0.000000 22 C 1.385704 0.000000 23 C 2.414512 1.404229 0.000000 24 C 2.790417 2.427843 1.402666 0.000000 25 C 2.415468 2.790554 2.414629 1.387335 0.000000 26 C 8.108229 9.151573 9.096873 7.970507 6.753545 27 C 8.755425 9.663960 9.409333 8.171147 7.082134 28 C 10.133911 11.041757 10.760674 9.499347 8.435669 29 C 10.916384 11.923474 11.765514 10.555380 9.410248 30 C 10.414567 11.522865 11.527509 10.409989 9.173827 31 C 9.067153 10.199772 10.267137 9.202539 7.933824 32 H 8.207769 8.705571 8.463092 7.679034 7.116738 33 H 9.263677 10.252971 10.314170 9.385141 8.297966 34 H 5.160518 6.057089 5.897659 4.765853 3.566549 35 H 6.825594 8.096502 8.424228 7.559565 6.181051 36 H 2.924875 4.251494 5.287420 5.305320 4.308371 37 H 1.082545 2.128832 3.388357 3.872800 3.403189 38 H 2.144473 1.082610 2.159603 3.409317 3.873153 39 H 3.873195 3.409608 2.158139 1.082779 2.146230 40 H 3.396807 3.872062 3.393294 2.138875 1.081516 41 H 8.299027 9.093076 8.709308 7.421913 6.434768 42 H 11.988897 12.984308 12.796259 11.565127 10.442759 43 H 11.153585 12.314205 12.399877 11.325893 10.056576 44 H 7.183357 8.352664 8.659333 7.859662 6.605988 45 H 5.548078 6.653059 6.937947 6.191590 4.987867 46 H 6.457803 7.445205 7.332370 6.181753 4.955238 47 H 6.776144 7.933043 8.101249 7.147380 5.839718 48 H 7.847902 8.951008 8.956954 7.846830 6.565977 26 27 28 29 30 26 C 0.000000 27 C 1.398787 0.000000 28 C 2.409185 1.384156 0.000000 29 C 2.836878 2.433164 1.384126 0.000000 30 C 2.450417 2.787728 2.376634 1.392194 0.000000 31 C 1.396041 2.376487 2.712465 2.395154 1.384533 32 H 5.702126 5.718531 6.526793 7.264089 7.251138 33 H 3.192904 3.746875 4.160608 4.142958 3.635656 34 H 3.209024 3.611695 4.992842 5.888454 5.652745 35 H 2.795649 4.079112 5.039183 5.109100 4.153086 36 H 7.331740 8.339773 9.626409 10.072694 9.263891 37 H 8.425299 9.213227 10.580870 11.253053 10.627848 38 H 10.135676 10.693225 12.074405 12.928692 12.482907 39 H 8.179090 8.195056 9.467718 10.613545 10.609852 40 H 5.918808 6.132319 7.462888 8.484120 8.338036 41 H 2.150681 1.080280 2.142602 3.403258 3.867810 42 H 3.918883 3.408534 2.149447 1.082176 2.163850 43 H 3.415722 3.869654 3.372751 2.162059 1.082428 44 H 2.783606 4.037722 4.985673 5.062102 4.127292 45 H 3.477823 4.497485 5.726118 6.170796 5.474401 46 H 3.353721 3.696525 4.753147 5.441401 5.213326 47 H 4.020581 4.761157 5.658558 5.962889 5.388576 48 H 2.681881 3.236321 3.954966 4.238740 3.823205 31 32 33 34 35 31 C 0.000000 32 H 6.515577 0.000000 33 H 3.118830 4.167880 0.000000 34 H 4.456427 5.213307 5.061920 0.000000 35 H 2.879154 7.161701 4.764715 3.480861 0.000000 36 H 7.905495 8.818064 8.560337 5.239699 5.202470 37 H 9.255730 8.646739 9.446167 5.696790 6.847483 38 H 11.142832 9.469076 11.106051 7.083217 8.964775 39 H 9.480456 7.741324 9.653603 5.040566 8.091128 40 H 7.157170 6.719822 7.683418 2.762183 5.638764 41 H 3.365667 5.413634 4.315914 3.168524 4.555396 42 H 3.387493 8.040273 4.909925 6.938829 6.115296 43 H 2.136582 8.020657 4.120105 6.576091 4.624174 44 H 2.875205 5.157201 2.696103 3.678204 2.530814 45 H 4.146431 4.610353 3.798925 2.593883 3.019235 46 H 4.248669 7.638038 6.331327 2.691351 3.065930 47 H 4.414725 8.731125 6.838595 3.899322 2.494708 48 H 3.041480 8.019292 5.757275 3.762871 2.477988 36 37 38 39 40 36 H 0.000000 37 H 2.286111 0.000000 38 H 4.700944 2.448894 0.000000 39 H 6.320581 4.955559 4.305148 0.000000 40 H 4.788554 4.301178 4.954665 2.464805 0.000000 41 H 8.234438 8.865059 10.142745 7.345717 5.441815 42 H 11.133855 12.332491 13.995411 11.581120 9.496518 43 H 9.782199 11.286011 13.244651 11.576717 9.261057 44 H 6.007896 7.208599 9.169413 8.363402 6.142285 45 H 4.849269 5.667015 7.480457 6.744217 4.645315 46 H 5.840640 6.890201 8.463056 6.409163 4.094266 47 H 5.398672 6.954591 8.851278 7.570272 5.205338 48 H 6.725334 8.127686 9.934448 8.111134 5.739848 41 42 43 44 45 41 H 0.000000 42 H 4.287049 0.000000 43 H 4.949866 2.519044 0.000000 44 H 4.514318 6.063193 4.607606 0.000000 45 H 4.565758 7.229188 6.132369 1.764898 0.000000 46 H 3.564101 6.388101 6.035123 4.793980 4.462880 47 H 4.951540 6.871603 5.952401 4.881562 4.841832 48 H 3.621612 5.130797 4.502012 4.410979 4.756448 46 47 48 46 H 0.000000 47 H 1.770454 0.000000 48 H 1.772760 1.766814 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): 0.2256927 0.0704905 0.0648407 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 3100.5382841966 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-74903.chk" B after Tr= -0.005086 -0.003224 0.004672 Rot= 1.000000 0.000143 -0.000100 0.000100 Ang= 0.02 deg. ExpMin= 3.60D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2623. Iteration 1 A*A^-1 deviation from orthogonality is 2.75D-15 for 1106 314. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2623. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 2621 2535. Error on total polarization charges = 0.02224 SCF Done: E(RB3LYP) = -1795.82702134 A.U. after 11 cycles NFock= 11 Conv=0.71D-08 -V/T= 2.0034 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000006906 0.000008415 0.000007394 2 9 0.000031512 -0.000023487 -0.000000525 3 9 0.000088612 -0.000028919 -0.000069076 4 8 0.000061323 0.000009946 -0.000049363 5 7 -0.000015892 0.000081938 -0.000018556 6 7 0.000007544 -0.000015678 0.000047561 7 7 0.000052259 -0.000005816 0.000032841 8 7 -0.000064228 0.000060440 -0.000052515 9 7 -0.000084146 0.000085219 -0.000087927 10 6 -0.000030527 0.000030212 -0.000067352 11 6 -0.000066117 -0.000143595 0.000040828 12 6 0.000011270 -0.000072436 -0.000014397 13 6 -0.000143571 0.000012818 -0.000043643 14 6 0.000185309 0.000057414 0.000012829 15 6 -0.000076501 -0.000000374 0.000020025 16 6 0.000016318 -0.000086525 0.000020900 17 6 0.000000792 0.000021402 -0.000021848 18 6 0.000023138 -0.000056296 0.000067919 19 6 0.000115155 -0.000142823 0.000125452 20 6 0.000032696 0.000008974 -0.000031677 21 6 0.000019162 -0.000036387 -0.000047715 22 6 0.000009832 0.000020359 -0.000091583 23 6 -0.000002980 0.000029239 -0.000004559 24 6 -0.000074103 0.000035743 0.000025312 25 6 -0.000039141 0.000025024 0.000029463 26 6 0.000027759 -0.000027290 0.000017933 27 6 0.000077805 -0.000050598 -0.000028102 28 6 -0.000220158 0.000072405 0.000118549 29 6 0.000122991 -0.000030004 -0.000078342 30 6 -0.000014350 -0.000004454 0.000047652 31 6 -0.000085029 0.000055546 -0.000031543 32 1 0.000006603 0.000004861 0.000001542 33 1 0.000028764 0.000044825 -0.000022379 34 1 -0.000008302 -0.000027260 0.000061573 35 1 -0.000010091 0.000076143 -0.000010685 36 1 -0.000007244 0.000004675 -0.000004474 37 1 -0.000008840 0.000003194 0.000021724 38 1 0.000014147 -0.000008536 0.000013759 39 1 0.000010353 -0.000003671 0.000004935 40 1 0.000007968 -0.000011966 0.000000992 41 1 -0.000014529 0.000019253 0.000004682 42 1 -0.000010797 -0.000001083 0.000018969 43 1 -0.000016632 0.000003773 0.000002850 44 1 -0.000016831 0.000040739 0.000001606 45 1 0.000025887 -0.000012546 0.000033508 46 1 0.000020912 0.000010169 0.000009123 47 1 -0.000001399 -0.000021264 -0.000004044 48 1 0.000006392 -0.000011715 -0.000009614 ------------------------------------------------------------------- Cartesian Forces: Max 0.000220158 RMS 0.000052932 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000146797 RMS 0.000025859 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= -2.15D-06 DEPred=-1.63D-06 R= 1.32D+00 TightC=F SS= 1.41D+00 RLast= 3.08D-02 DXNew= 7.1352D-01 9.2308D-02 Trust test= 1.32D+00 RLast= 3.08D-02 DXMaxT set to 4.24D-01 ITU= 1 1 1 1 1 0 1 0 1 0 -1 1 0 Eigenvalues --- 0.00094 0.00233 0.00273 0.00388 0.00698 Eigenvalues --- 0.00824 0.00993 0.01261 0.01520 0.01584 Eigenvalues --- 0.01761 0.01837 0.01996 0.02040 0.02056 Eigenvalues --- 0.02113 0.02122 0.02146 0.02156 0.02158 Eigenvalues --- 0.02164 0.02178 0.02188 0.02194 0.02203 Eigenvalues --- 0.02228 0.02237 0.02259 0.02271 0.02285 Eigenvalues --- 0.02335 0.02423 0.02471 0.02510 0.02714 Eigenvalues --- 0.03496 0.04315 0.04412 0.04685 0.05068 Eigenvalues --- 0.05388 0.05473 0.05632 0.05796 0.06018 Eigenvalues --- 0.06881 0.08023 0.08572 0.09721 0.12844 Eigenvalues --- 0.15702 0.15923 0.15961 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16005 Eigenvalues --- 0.16021 0.16126 0.16403 0.16681 0.18148 Eigenvalues --- 0.18385 0.19547 0.21351 0.22003 0.22068 Eigenvalues --- 0.22369 0.22922 0.23085 0.23608 0.23683 Eigenvalues --- 0.24185 0.24505 0.24685 0.24967 0.24998 Eigenvalues --- 0.25033 0.25094 0.25365 0.25700 0.26721 Eigenvalues --- 0.27117 0.27346 0.28389 0.29187 0.29371 Eigenvalues --- 0.30124 0.32105 0.33515 0.34587 0.34709 Eigenvalues --- 0.34762 0.34884 0.35059 0.35256 0.35513 Eigenvalues --- 0.35638 0.35650 0.35663 0.35692 0.35776 Eigenvalues --- 0.35865 0.36001 0.36140 0.36247 0.36832 Eigenvalues --- 0.37080 0.37693 0.41260 0.41456 0.42172 Eigenvalues --- 0.42723 0.43002 0.43655 0.45192 0.46096 Eigenvalues --- 0.46311 0.46410 0.46703 0.47070 0.47089 Eigenvalues --- 0.48062 0.48372 0.48818 0.49439 0.50922 Eigenvalues --- 0.51396 0.52991 0.53965 0.56107 0.59356 Eigenvalues --- 0.63369 0.66934 1.33869 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-1.31351011D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.25199 0.15286 -0.19227 -0.43471 0.03952 RFO-DIIS coefs: 0.04079 0.12384 0.03753 -0.00636 -0.01317 Iteration 1 RMS(Cart)= 0.00530261 RMS(Int)= 0.00001101 Iteration 2 RMS(Cart)= 0.00001839 RMS(Int)= 0.00000019 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30502 -0.00001 0.00048 -0.00019 0.00028 3.30530 R2 3.25851 -0.00001 -0.00009 -0.00003 -0.00012 3.25839 R3 2.58390 -0.00003 0.00002 -0.00007 -0.00005 2.58386 R4 2.57289 0.00012 -0.00026 0.00026 0.00001 2.57289 R5 2.67880 0.00006 -0.00003 0.00011 0.00008 2.67888 R6 1.84482 0.00007 -0.00007 0.00012 0.00004 1.84487 R7 2.57102 0.00002 -0.00005 0.00006 0.00002 2.57103 R8 2.54859 -0.00006 0.00010 -0.00013 -0.00003 2.54856 R9 2.75291 -0.00002 0.00004 -0.00001 0.00002 2.75294 R10 2.49757 0.00001 -0.00011 0.00005 -0.00006 2.49752 R11 2.57398 -0.00006 0.00020 -0.00015 0.00005 2.57403 R12 2.50268 0.00003 -0.00011 0.00009 -0.00002 2.50266 R13 2.46282 -0.00007 -0.00018 -0.00002 -0.00020 2.46262 R14 2.61623 0.00002 0.00008 0.00003 0.00011 2.61634 R15 2.18631 -0.00015 0.00009 -0.00011 -0.00002 2.18630 R16 2.04009 0.00001 -0.00003 0.00002 -0.00001 2.04009 R17 2.03825 0.00001 -0.00002 0.00002 0.00001 2.03826 R18 2.95203 -0.00001 -0.00001 0.00005 0.00003 2.95206 R19 2.05786 0.00004 -0.00004 0.00007 0.00003 2.05790 R20 2.05673 0.00003 -0.00004 0.00005 0.00001 2.05674 R21 2.97784 -0.00012 0.00031 -0.00039 -0.00007 2.97776 R22 2.89671 -0.00001 -0.00021 0.00015 -0.00006 2.89666 R23 2.91462 0.00002 -0.00006 0.00005 -0.00001 2.91461 R24 2.85490 -0.00001 -0.00005 0.00005 -0.00000 2.85490 R25 2.06089 0.00005 -0.00003 0.00007 0.00004 2.06093 R26 2.06152 0.00001 -0.00004 0.00005 0.00001 2.06153 R27 2.06298 0.00001 0.00003 -0.00002 0.00002 2.06300 R28 2.06176 0.00001 -0.00004 0.00005 0.00001 2.06177 R29 2.59119 0.00001 0.00000 0.00003 0.00003 2.59122 R30 2.03717 -0.00000 -0.00004 0.00002 -0.00002 2.03715 R31 2.78426 -0.00003 0.00009 -0.00009 -0.00001 2.78425 R32 2.69888 0.00007 -0.00009 0.00011 0.00002 2.69890 R33 2.65548 -0.00003 0.00006 -0.00002 0.00004 2.65552 R34 2.65374 -0.00006 0.00003 -0.00002 0.00000 2.65375 R35 2.61860 -0.00002 0.00006 -0.00010 -0.00004 2.61856 R36 2.04571 0.00002 -0.00004 0.00004 0.00000 2.04572 R37 2.65361 -0.00005 -0.00001 -0.00001 -0.00002 2.65359 R38 2.04584 0.00001 -0.00005 0.00005 0.00000 2.04584 R39 2.65065 -0.00004 -0.00002 -0.00003 -0.00004 2.65061 R40 2.62168 -0.00001 0.00007 -0.00008 -0.00001 2.62167 R41 2.04616 0.00001 -0.00005 0.00005 -0.00000 2.04616 R42 2.04377 -0.00000 -0.00003 -0.00000 -0.00003 2.04373 R43 2.64332 0.00001 0.00004 0.00000 0.00005 2.64337 R44 2.63814 0.00005 -0.00021 0.00020 -0.00001 2.63813 R45 2.61568 -0.00002 -0.00003 -0.00001 -0.00004 2.61564 R46 2.04143 -0.00002 0.00005 -0.00006 -0.00001 2.04142 R47 2.61562 -0.00005 0.00016 -0.00014 0.00002 2.61564 R48 2.63087 0.00005 -0.00012 0.00010 -0.00002 2.63084 R49 2.04502 -0.00002 0.00004 -0.00005 -0.00001 2.04501 R50 2.61639 -0.00002 0.00011 -0.00007 0.00004 2.61643 R51 2.04549 0.00001 -0.00002 0.00003 0.00001 2.04550 A1 1.55968 -0.00001 -0.00016 0.00008 -0.00008 1.55960 A2 1.87267 0.00000 0.00015 -0.00019 -0.00003 1.87264 A3 1.90608 0.00001 0.00008 -0.00002 0.00007 1.90614 A4 2.11808 -0.00001 -0.00037 0.00015 -0.00022 2.11786 A5 2.25898 0.00001 0.00030 -0.00014 0.00016 2.25915 A6 1.79554 -0.00002 -0.00016 0.00004 -0.00012 1.79542 A7 1.79328 -0.00000 -0.00019 0.00009 -0.00010 1.79318 A8 1.96669 0.00002 0.00014 -0.00003 0.00011 1.96679 A9 2.00190 0.00001 0.00022 -0.00008 0.00014 2.00204 A10 2.12610 -0.00000 -0.00001 0.00002 0.00001 2.12610 A11 2.15516 -0.00001 -0.00021 0.00006 -0.00014 2.15502 A12 1.92797 0.00000 0.00005 -0.00003 0.00002 1.92799 A13 2.14994 0.00006 -0.00035 0.00038 0.00003 2.14996 A14 2.20523 -0.00006 0.00030 -0.00035 -0.00005 2.20518 A15 1.98798 -0.00001 -0.00009 -0.00002 -0.00010 1.98788 A16 1.88989 -0.00001 0.00017 -0.00013 0.00005 1.88994 A17 1.85667 -0.00001 -0.00017 0.00001 -0.00016 1.85651 A18 1.92773 0.00001 0.00001 0.00005 0.00007 1.92780 A19 1.90786 0.00001 0.00004 0.00008 0.00012 1.90798 A20 1.89026 0.00000 0.00004 -0.00001 0.00003 1.89028 A21 1.91430 -0.00002 0.00013 -0.00008 0.00004 1.91434 A22 1.92397 0.00003 -0.00008 0.00007 -0.00002 1.92395 A23 1.86750 -0.00000 0.00005 -0.00001 0.00004 1.86754 A24 1.89990 -0.00002 -0.00011 -0.00002 -0.00013 1.89977 A25 1.92490 0.00004 -0.00016 0.00018 0.00002 1.92491 A26 1.93324 -0.00002 0.00018 -0.00013 0.00005 1.93330 A27 1.96021 0.00003 0.00002 0.00005 0.00007 1.96027 A28 1.93435 0.00005 -0.00030 0.00043 0.00013 1.93448 A29 1.87912 -0.00005 0.00011 -0.00025 -0.00014 1.87898 A30 1.91373 -0.00006 0.00025 -0.00025 -0.00000 1.91372 A31 1.89199 0.00003 0.00002 0.00004 0.00007 1.89206 A32 1.88201 0.00001 -0.00010 -0.00003 -0.00013 1.88188 A33 1.93658 -0.00004 0.00028 -0.00036 -0.00008 1.93650 A34 1.91749 0.00003 -0.00010 0.00020 0.00010 1.91760 A35 1.93305 0.00002 -0.00021 0.00022 0.00001 1.93306 A36 1.89230 0.00000 0.00002 -0.00002 0.00000 1.89231 A37 1.89674 -0.00000 0.00011 -0.00011 -0.00001 1.89674 A38 1.88645 -0.00001 -0.00011 0.00008 -0.00003 1.88642 A39 1.97977 0.00001 -0.00004 0.00002 -0.00003 1.97975 A40 2.13721 -0.00001 -0.00073 0.00027 -0.00046 2.13675 A41 2.16594 -0.00000 0.00077 -0.00029 0.00048 2.16642 A42 1.93129 0.00001 0.00024 -0.00008 0.00015 1.93144 A43 2.09968 -0.00001 -0.00011 -0.00005 -0.00017 2.09951 A44 2.25210 0.00001 -0.00012 0.00014 0.00002 2.25212 A45 1.98731 -0.00003 -0.00017 0.00002 -0.00015 1.98716 A46 2.09011 -0.00000 0.00005 -0.00005 -0.00000 2.09011 A47 2.20566 0.00003 0.00013 0.00004 0.00016 2.20582 A48 2.11555 -0.00000 0.00016 -0.00009 0.00007 2.11562 A49 2.09810 0.00003 0.00000 0.00008 0.00008 2.09817 A50 2.06953 -0.00002 -0.00016 0.00001 -0.00015 2.06939 A51 2.11148 0.00001 0.00008 -0.00003 0.00005 2.11153 A52 2.10029 0.00001 0.00003 0.00015 0.00018 2.10046 A53 2.07136 -0.00002 -0.00010 -0.00012 -0.00022 2.07114 A54 2.09202 0.00003 0.00002 0.00006 0.00008 2.09210 A55 2.09685 0.00000 0.00000 -0.00002 -0.00001 2.09683 A56 2.09430 -0.00003 -0.00002 -0.00004 -0.00006 2.09424 A57 2.09590 0.00002 -0.00001 0.00004 0.00003 2.09592 A58 2.09716 0.00003 0.00004 0.00004 0.00008 2.09724 A59 2.09013 -0.00005 -0.00002 -0.00008 -0.00010 2.09002 A60 2.09211 0.00004 -0.00003 0.00006 0.00004 2.09215 A61 2.09398 -0.00003 0.00004 -0.00003 0.00000 2.09398 A62 2.09709 -0.00001 -0.00001 -0.00003 -0.00004 2.09705 A63 2.11108 0.00000 0.00012 -0.00003 0.00009 2.11117 A64 2.08537 0.00001 -0.00011 0.00016 0.00005 2.08542 A65 2.08671 -0.00001 -0.00001 -0.00013 -0.00014 2.08657 A66 2.10077 0.00002 -0.00002 0.00003 0.00001 2.10079 A67 2.14920 -0.00003 0.00002 -0.00001 0.00001 2.14921 A68 2.03317 0.00001 -0.00000 -0.00002 -0.00002 2.03315 A69 2.09307 -0.00004 0.00017 -0.00017 -0.00000 2.09306 A70 2.09086 0.00001 0.00007 -0.00003 0.00004 2.09090 A71 2.09926 0.00003 -0.00024 0.00020 -0.00004 2.09922 A72 2.06431 -0.00002 0.00008 -0.00009 -0.00001 2.06431 A73 2.07159 -0.00005 0.00017 -0.00020 -0.00003 2.07156 A74 2.14729 0.00007 -0.00025 0.00029 0.00004 2.14732 A75 2.05510 -0.00003 0.00010 -0.00013 -0.00003 2.05507 A76 2.10807 0.00002 -0.00006 0.00011 0.00005 2.10813 A77 2.12001 0.00001 -0.00004 0.00001 -0.00002 2.11999 A78 2.08070 -0.00000 0.00004 -0.00002 0.00002 2.08071 A79 2.11665 0.00001 -0.00006 0.00005 -0.00001 2.11664 A80 2.08584 -0.00001 0.00002 -0.00003 -0.00001 2.08583 A81 2.08234 -0.00002 0.00007 -0.00008 -0.00001 2.08233 A82 2.04380 0.00003 -0.00002 0.00003 0.00001 2.04381 A83 2.15705 -0.00001 -0.00005 0.00006 0.00000 2.15705 A84 3.14133 0.00001 -0.00019 0.00013 -0.00006 3.14127 A85 3.14273 -0.00005 -0.00013 -0.00024 -0.00037 3.14236 D1 -0.00075 -0.00001 -0.00009 -0.00014 -0.00023 -0.00098 D2 3.11673 -0.00000 -0.00023 -0.00001 -0.00024 3.11650 D3 0.00584 0.00001 -0.00002 0.00005 0.00003 0.00588 D4 -3.12035 0.00000 -0.00072 0.00009 -0.00063 -3.12098 D5 1.32601 -0.00002 -0.00240 0.00066 -0.00174 1.32427 D6 -0.76570 -0.00000 -0.00230 0.00070 -0.00160 -0.76729 D7 -2.86919 0.00001 -0.00250 0.00082 -0.00168 -2.87086 D8 -0.00434 0.00000 0.00017 -0.00001 0.00016 -0.00418 D9 -3.13601 -0.00001 -0.00105 0.00018 -0.00086 -3.13687 D10 0.00431 -0.00000 -0.00019 0.00001 -0.00018 0.00413 D11 -3.12657 -0.00000 0.00025 -0.00013 0.00012 -3.12644 D12 3.13492 0.00001 0.00115 -0.00020 0.00095 3.13587 D13 0.00405 0.00001 0.00159 -0.00033 0.00125 0.00530 D14 -1.60536 -0.00001 0.00015 -0.00091 -0.00076 -1.60612 D15 2.52595 -0.00002 0.00006 -0.00088 -0.00081 2.52514 D16 0.49750 -0.00001 0.00002 -0.00081 -0.00079 0.49671 D17 1.54837 -0.00002 -0.00134 -0.00068 -0.00202 1.54635 D18 -0.60350 -0.00002 -0.00142 -0.00064 -0.00206 -0.60557 D19 -2.63196 -0.00002 -0.00146 -0.00058 -0.00204 -2.63400 D20 0.00312 -0.00000 -0.00009 0.00000 -0.00009 0.00302 D21 3.13762 -0.00000 0.00001 -0.00016 -0.00015 3.13747 D22 -0.00065 0.00000 -0.00001 0.00000 -0.00001 -0.00066 D23 -3.13501 0.00000 -0.00012 0.00017 0.00005 -3.13497 D24 -0.00223 0.00000 0.00012 -0.00001 0.00012 -0.00212 D25 3.12822 0.00000 -0.00034 0.00014 -0.00020 3.12802 D26 -0.00458 0.00001 0.00018 0.00019 0.00037 -0.00421 D27 -3.12161 0.00000 0.00034 0.00005 0.00039 -3.12122 D28 0.00934 -0.00000 -0.00019 -0.00016 -0.00035 0.00899 D29 3.13643 0.00001 0.00004 0.00019 0.00023 3.13666 D30 0.96291 -0.00001 -0.00073 0.00007 -0.00066 0.96225 D31 3.06927 0.00001 -0.00083 0.00009 -0.00074 3.06853 D32 -1.08958 -0.00001 -0.00078 0.00003 -0.00075 -1.09032 D33 3.09406 -0.00001 -0.00056 -0.00006 -0.00063 3.09344 D34 -1.08277 0.00000 -0.00066 -0.00005 -0.00070 -1.08347 D35 1.04158 -0.00002 -0.00060 -0.00011 -0.00071 1.04087 D36 -1.11100 0.00001 -0.00049 0.00001 -0.00048 -1.11147 D37 0.99536 0.00002 -0.00058 0.00002 -0.00056 0.99480 D38 3.11970 -0.00000 -0.00053 -0.00003 -0.00056 3.11914 D39 -1.09286 0.00001 -0.00020 -0.00006 -0.00027 -1.09313 D40 1.05433 -0.00002 -0.00009 -0.00004 -0.00013 1.05420 D41 3.10878 -0.00001 -0.00031 0.00001 -0.00030 3.10848 D42 3.08993 0.00003 -0.00024 0.00001 -0.00023 3.08970 D43 -1.04607 0.00000 -0.00013 0.00004 -0.00009 -1.04615 D44 1.00838 0.00001 -0.00035 0.00009 -0.00026 1.00812 D45 0.97067 0.00001 -0.00008 -0.00012 -0.00020 0.97048 D46 3.11786 -0.00002 0.00003 -0.00009 -0.00006 3.11781 D47 -1.11087 -0.00001 -0.00019 -0.00004 -0.00023 -1.11110 D48 -0.01656 0.00000 -0.00070 0.00022 -0.00048 -0.01704 D49 3.13492 -0.00000 -0.00020 -0.00033 -0.00053 3.13439 D50 2.06460 0.00000 -0.00061 0.00021 -0.00040 2.06420 D51 -1.06711 -0.00000 -0.00011 -0.00033 -0.00044 -1.06755 D52 -2.11412 -0.00002 -0.00073 0.00022 -0.00051 -2.11464 D53 1.03735 -0.00002 -0.00024 -0.00033 -0.00056 1.03679 D54 1.03510 0.00001 0.00020 -0.00045 -0.00025 1.03485 D55 3.12738 0.00001 0.00034 -0.00057 -0.00023 3.12715 D56 -1.07303 0.00003 0.00002 -0.00021 -0.00019 -1.07322 D57 -1.12365 -0.00002 0.00039 -0.00085 -0.00046 -1.12410 D58 0.96864 -0.00003 0.00053 -0.00097 -0.00044 0.96820 D59 3.05141 -0.00001 0.00021 -0.00061 -0.00040 3.05101 D60 3.10909 -0.00001 0.00036 -0.00070 -0.00034 3.10876 D61 -1.08181 -0.00001 0.00050 -0.00082 -0.00032 -1.08212 D62 1.00097 0.00001 0.00018 -0.00046 -0.00028 1.00069 D63 2.32025 -0.00001 0.00247 -0.00025 0.00222 2.32247 D64 -0.84806 -0.00000 0.00230 -0.00010 0.00220 -0.84585 D65 -1.78910 0.00001 0.00246 -0.00007 0.00239 -1.78672 D66 1.32578 0.00002 0.00229 0.00008 0.00237 1.32815 D67 0.26757 0.00001 0.00256 -0.00017 0.00239 0.26996 D68 -2.90073 0.00002 0.00240 -0.00003 0.00238 -2.89836 D69 -0.00969 -0.00000 0.00012 0.00005 0.00016 -0.00953 D70 -3.13566 -0.00001 -0.00013 -0.00032 -0.00045 -3.13611 D71 3.11478 0.00000 0.00090 0.00000 0.00090 3.11568 D72 -0.01118 -0.00001 0.00065 -0.00037 0.00028 -0.01090 D73 2.93283 0.00001 0.00621 0.00007 0.00628 2.93910 D74 -0.21227 0.00001 0.00624 0.00015 0.00639 -0.20588 D75 -0.22523 0.00002 0.00647 0.00046 0.00693 -0.21830 D76 2.91286 0.00002 0.00650 0.00054 0.00704 2.91990 D77 3.13108 0.00001 0.00029 0.00019 0.00048 3.13156 D78 -0.02220 0.00000 0.00073 0.00000 0.00074 -0.02146 D79 -0.00706 0.00000 0.00026 0.00011 0.00037 -0.00669 D80 3.12284 -0.00000 0.00071 -0.00008 0.00063 3.12347 D81 -3.13269 -0.00001 -0.00016 -0.00025 -0.00042 -3.13311 D82 0.00151 -0.00001 -0.00007 -0.00024 -0.00031 0.00120 D83 0.00549 -0.00000 -0.00014 -0.00018 -0.00031 0.00517 D84 3.13970 -0.00000 -0.00004 -0.00016 -0.00021 3.13949 D85 0.00421 -0.00000 -0.00020 0.00001 -0.00020 0.00401 D86 3.13910 -0.00000 0.00001 -0.00002 -0.00001 3.13909 D87 -3.12588 0.00000 -0.00064 0.00019 -0.00045 -3.12634 D88 0.00901 0.00000 -0.00043 0.00016 -0.00027 0.00874 D89 3.14005 0.00000 -0.00000 0.00007 0.00007 3.14012 D90 0.00034 0.00000 0.00002 -0.00006 -0.00004 0.00030 D91 0.00514 0.00000 -0.00021 0.00010 -0.00011 0.00503 D92 -3.13457 0.00000 -0.00019 -0.00004 -0.00022 -3.13479 D93 -3.14159 -0.00000 0.00012 -0.00014 -0.00001 3.14158 D94 0.00242 -0.00000 0.00002 -0.00009 -0.00007 0.00235 D95 -0.00189 -0.00000 0.00010 0.00000 0.00010 -0.00179 D96 -3.14106 -0.00000 -0.00000 0.00005 0.00004 -3.14101 D97 -0.00109 0.00000 -0.00004 0.00012 0.00008 -0.00100 D98 -3.13529 0.00000 -0.00013 0.00010 -0.00003 -3.13532 D99 3.13808 0.00000 0.00006 0.00007 0.00014 3.13822 D100 0.00388 0.00000 -0.00003 0.00006 0.00003 0.00391 D101 -3.13307 -0.00000 0.00038 -0.00036 0.00003 -3.13304 D102 0.01138 -0.00001 0.00050 -0.00050 -0.00000 0.01138 D103 -0.00072 0.00000 -0.00008 0.00015 0.00007 -0.00065 D104 -3.13946 -0.00000 0.00004 0.00001 0.00004 -3.13941 D105 -0.00651 -0.00000 -0.00060 0.00058 -0.00002 -0.00652 D106 3.13447 0.00000 -0.00034 0.00029 -0.00006 3.13441 D107 -3.13857 -0.00001 -0.00012 0.00006 -0.00006 -3.13863 D108 0.00241 -0.00000 0.00013 -0.00024 -0.00010 0.00230 D109 3.14062 -0.00000 0.00002 -0.00004 -0.00002 3.14059 D110 -0.00122 0.00000 -0.00004 0.00005 0.00001 -0.00121 D111 -0.00385 0.00000 -0.00010 0.00010 0.00000 -0.00384 D112 3.13750 0.00001 -0.00016 0.00020 0.00004 3.13754 D113 -3.14030 -0.00000 0.00005 -0.00008 -0.00003 -3.14033 D114 0.00108 0.00000 -0.00006 0.00008 0.00002 0.00110 D115 0.00154 -0.00000 0.00012 -0.00018 -0.00007 0.00147 D116 -3.14026 0.00000 0.00000 -0.00001 -0.00001 -3.14028 D117 0.00010 0.00000 -0.00006 0.00010 0.00004 0.00014 D118 -3.14112 0.00001 -0.00013 0.00020 0.00006 -3.14105 D119 -3.14128 -0.00000 0.00005 -0.00007 -0.00002 -3.14130 D120 0.00069 0.00000 -0.00002 0.00003 0.00001 0.00069 D121 3.13886 0.00000 0.00019 -0.00018 0.00001 3.13888 D122 -0.00212 -0.00000 -0.00006 0.00011 0.00005 -0.00207 D123 -0.00310 0.00000 0.00026 -0.00027 -0.00001 -0.00311 D124 3.13910 -0.00000 0.00001 0.00002 0.00002 3.13913 Item Value Threshold Converged? Maximum Force 0.000147 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.033871 0.001800 NO RMS Displacement 0.005303 0.001200 NO Predicted change in Energy=-6.164163D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.934230 8.079532 6.766600 2 9 0 -1.989516 10.802353 2.725814 3 9 0 2.432027 9.271699 -0.050852 4 8 0 1.112213 8.451617 4.496644 5 7 0 1.108192 11.303472 5.049475 6 7 0 2.132507 11.114047 5.924657 7 7 0 2.611212 12.811082 4.511169 8 7 0 -0.481750 7.375110 6.522826 9 7 0 3.721925 4.023388 11.955654 10 6 0 3.005545 12.036928 5.560239 11 6 0 1.415656 12.321428 4.219978 12 6 0 -0.093837 10.482029 5.100499 13 6 0 -0.037061 9.219619 4.182099 14 6 0 -1.341919 8.365877 4.409040 15 6 0 -1.403357 7.133045 3.484279 16 6 0 -1.452429 7.925956 5.850085 17 6 0 -2.151718 7.347616 8.117548 18 6 0 -0.849461 7.042460 7.815494 19 6 0 2.952089 4.534557 11.259546 20 6 0 0.129185 6.403542 8.712618 21 6 0 -0.122221 6.271417 10.088860 22 6 0 0.796474 5.659105 10.926228 23 6 0 2.001093 5.164870 10.400442 24 6 0 2.267230 5.294616 9.029404 25 6 0 1.339170 5.907925 8.200403 26 6 0 0.090930 9.636658 2.712640 27 6 0 1.213692 9.262905 1.966724 28 6 0 1.324629 9.653088 0.643365 29 6 0 0.363307 10.410630 -0.003029 30 6 0 -0.760202 10.791054 0.725790 31 6 0 -0.870198 10.402271 2.050077 32 1 0 3.949909 12.159448 6.068796 33 1 0 0.753105 12.671499 3.444186 34 1 0 0.926772 7.980216 5.331197 35 1 0 -2.197801 9.004803 4.188485 36 1 0 -2.694251 7.176787 9.033291 37 1 0 -1.038134 6.658168 10.517152 38 1 0 0.589827 5.566697 11.984910 39 1 0 3.194693 4.914358 8.619979 40 1 0 1.547105 5.999985 7.143083 41 1 0 1.989752 8.668171 2.426087 42 1 0 0.486741 10.694522 -1.039979 43 1 0 -1.547187 11.383323 0.276866 44 1 0 -0.945966 11.106630 4.836584 45 1 0 -0.207518 10.168725 6.136590 46 1 0 -0.545147 6.479683 3.647633 47 1 0 -2.313221 6.563975 3.684520 48 1 0 -1.417216 7.436128 2.436271 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.963285 0.000000 3 F 8.757605 5.440847 0.000000 4 O 4.654552 4.275807 4.805638 0.000000 5 N 5.448255 3.904652 5.647475 2.904947 0.000000 6 N 5.965650 5.226932 6.260244 3.188849 1.360532 7 N 7.630627 5.328150 5.776796 4.610005 2.195844 8 N 2.563259 5.332603 7.436423 2.793743 4.486726 9 N 9.363920 12.797065 13.166806 9.058512 10.369500 10 C 7.238592 5.874416 6.281700 4.191705 2.097328 11 C 6.587904 4.016878 5.345451 3.891537 1.348641 12 C 4.076239 3.055378 5.863557 2.437575 1.456793 13 C 4.046360 2.904805 4.900713 1.417603 2.531085 14 C 2.859290 3.031344 5.912175 2.457192 3.878487 15 C 3.743400 3.792449 5.637478 3.015230 5.113725 16 C 1.749092 4.280560 7.191737 2.947119 4.313394 17 C 1.724264 6.405647 9.562195 4.998301 5.974017 18 C 2.553813 6.429725 8.810055 4.104712 5.444216 19 C 8.209881 11.684575 12.273388 8.029031 9.369266 20 C 3.997554 7.725299 9.504094 4.789091 6.195674 21 C 4.713182 8.844807 10.878402 6.127804 7.227095 22 C 6.089263 10.072812 11.671425 7.016935 8.154280 23 C 6.786565 10.325022 11.237494 6.815250 8.192225 24 C 6.319116 9.390969 9.914403 5.643282 7.299970 25 C 5.003361 8.062673 8.977333 4.498856 6.252490 26 C 5.292526 2.384800 3.640167 2.372765 3.045306 27 C 6.453251 3.634097 2.356911 2.658755 3.698431 28 C 7.622858 4.079333 1.361516 4.041832 4.710033 29 C 7.882618 3.624335 2.362003 4.964439 5.184575 30 C 6.969228 2.347645 3.619660 4.816455 4.737902 31 C 5.648091 1.367317 4.073916 3.704146 3.704400 32 H 8.032684 6.949388 6.934922 4.926681 3.138003 33 H 6.761734 3.395841 5.156812 4.363947 2.138817 34 H 4.120387 4.822573 5.735867 0.976261 3.340106 35 H 2.836394 2.326796 6.283194 3.370040 4.117617 36 H 2.451617 7.309285 10.639034 6.057684 6.881780 37 H 4.436450 8.876054 11.426078 6.639802 7.488728 38 H 6.779681 10.945134 12.727148 8.041752 9.015517 39 H 7.142621 9.812527 9.734032 5.818145 7.610701 40 H 4.954656 7.421771 7.952351 3.633630 5.718637 41 H 6.590308 4.525389 2.587485 2.259243 3.821534 42 H 8.915374 4.508289 2.605175 6.006332 6.151298 43 H 7.413203 2.555489 4.516691 5.785658 5.462161 44 H 4.103838 2.374222 6.218106 3.376501 2.074520 45 H 3.492364 3.900050 6.786478 2.716537 2.049527 46 H 4.242074 4.649885 5.507968 2.712229 5.288443 47 H 3.490242 4.357494 6.618319 3.994539 6.002666 48 H 4.633256 3.426782 4.936777 3.416777 5.306870 6 7 8 9 10 6 N 0.000000 7 N 2.259874 0.000000 8 N 4.601283 6.569853 0.000000 9 N 9.443338 11.570549 7.643333 0.000000 10 C 1.321629 1.362116 5.900877 10.277712 0.000000 11 C 2.208523 1.324352 5.776619 11.576572 2.098805 12 C 2.456683 3.617885 3.438959 10.162049 3.497891 13 C 3.366362 4.474399 3.013132 10.077646 4.369663 14 C 4.682005 5.949582 2.487892 10.072295 5.805370 15 C 5.857146 7.029323 3.184451 10.377990 6.913472 16 C 4.798047 6.493868 1.303162 8.904041 6.071048 17 C 6.111413 8.095736 2.309261 7.764099 7.424745 18 C 5.389362 7.494786 1.384506 6.866825 6.700146 19 C 8.510138 10.684458 6.503576 1.156940 9.421811 20 C 5.828798 8.054141 2.472321 5.393533 7.067246 21 C 6.773142 9.019396 3.750199 4.828666 7.970725 22 C 7.520445 9.777374 4.895761 3.506216 8.622672 23 C 7.445981 9.670591 5.107403 2.585137 8.465322 24 C 6.597226 8.776675 4.262426 3.506436 7.618333 25 C 5.736908 7.929824 2.877958 4.830208 6.878368 26 C 4.082618 4.434354 4.467671 11.407289 4.729175 27 C 4.464995 4.584411 5.215013 11.555193 4.880500 28 C 5.538873 5.156368 6.558982 12.861121 5.716976 29 C 6.225940 5.585090 7.246744 13.967365 6.369946 30 C 5.958213 5.456742 6.734378 13.856428 6.253394 31 C 4.953305 4.896893 5.414802 12.645086 5.478569 32 H 2.101568 2.154747 6.537250 10.045026 1.079567 33 H 3.237459 2.147207 6.249371 12.491950 3.154971 34 H 3.409823 5.181414 1.941667 8.206875 4.564063 35 H 5.120037 6.141539 3.324136 10.962963 6.176593 36 H 6.961553 8.963415 3.352153 7.723436 8.256557 37 H 7.141347 9.340659 4.096120 5.627568 8.357834 38 H 8.359404 10.603015 5.852606 3.491805 9.432709 39 H 6.843183 8.920819 4.895874 3.492639 7.754276 40 H 5.289696 7.379047 2.528228 5.638938 6.409144 41 H 4.271145 4.679476 4.956169 10.741838 4.712034 42 H 7.168730 6.309393 8.315798 14.961848 7.190917 43 H 6.746125 6.104105 7.497530 14.775868 7.004898 44 H 3.265112 3.957849 4.121063 11.074416 4.123538 45 H 2.532640 4.191573 2.833491 9.330981 3.761135 46 H 5.816528 7.127055 3.012067 9.657355 6.866473 47 H 6.744322 7.997483 3.473933 10.549371 7.858805 48 H 6.188413 7.030189 4.192703 11.343554 7.105445 11 12 13 14 15 11 C 0.000000 12 C 2.537179 0.000000 13 C 3.425353 1.562165 0.000000 14 C 4.825593 2.552239 1.575764 0.000000 15 C 5.950412 3.942424 2.589886 1.542346 0.000000 16 C 5.495756 2.990177 2.541457 1.510746 2.495627 17 C 7.256447 4.812692 4.843957 3.930097 4.698219 18 C 6.776872 4.446662 4.312954 3.687531 4.367429 19 C 10.609029 9.087571 8.998615 8.946896 9.283147 20 C 7.540569 5.452632 5.336995 4.953351 5.496944 21 C 8.568050 6.527925 6.602194 6.175337 6.782640 22 C 9.473317 7.615273 7.671722 7.373811 7.899011 23 C 9.474027 7.794248 7.698236 7.570936 7.955960 24 C 8.557561 6.922441 6.649193 6.618638 6.899380 25 C 7.548685 5.708357 5.385916 5.253970 5.591440 26 C 3.351859 2.539815 1.532846 2.558459 3.016024 27 C 3.804274 3.607830 2.544434 3.647014 3.699760 28 C 4.463237 4.750287 3.816377 4.790375 4.675822 29 C 4.753144 5.124459 4.369680 5.153170 5.101469 30 C 4.391554 4.435946 3.865025 4.448169 4.626439 31 C 3.690090 3.148677 2.576490 3.151844 3.609575 32 H 3.141146 4.483661 5.300769 6.719331 7.784723 33 H 1.078600 2.873058 3.617231 4.884511 5.943602 34 H 4.507764 2.711813 1.945641 2.479127 3.091651 35 H 4.904903 2.727752 2.171401 1.090598 2.151865 36 H 8.156387 5.757919 5.896430 4.962503 5.697355 37 H 8.817482 6.697293 6.906234 6.349613 7.058342 38 H 10.324851 8.486637 8.638326 8.304268 8.870567 39 H 8.797139 7.362074 6.976696 7.087019 7.241551 40 H 6.965806 5.191681 4.652209 4.628055 4.834863 41 H 4.110221 3.844984 2.737818 3.888897 3.871637 42 H 5.583623 6.171522 5.451588 6.201483 6.060156 43 H 5.020619 5.117811 4.713061 5.120739 5.326635 44 H 2.726389 1.088991 2.194372 2.802017 4.222240 45 H 3.307903 1.088378 2.179424 2.742546 4.204776 46 H 6.188563 4.281737 2.837438 2.184563 1.090913 47 H 6.880371 4.720361 3.532836 2.171453 1.091691 48 H 5.922240 4.257576 2.851943 2.182182 1.091042 16 17 18 19 20 16 C 0.000000 17 C 2.442308 0.000000 18 C 2.237626 1.371215 0.000000 19 C 7.756521 6.620747 5.709890 0.000000 20 C 3.607401 2.539272 1.473361 4.236594 0.000000 21 C 4.740692 3.027066 2.508301 3.720023 1.405242 22 C 5.996950 4.408128 3.781460 2.454054 2.428896 23 C 6.344774 5.217453 4.281700 1.428197 2.808398 24 C 5.555887 4.957156 3.773897 2.453620 2.429261 25 C 4.170068 3.777019 2.495081 3.721021 1.404302 26 C 3.892560 6.283488 5.801149 10.356991 6.815734 27 C 4.896542 7.268215 6.587495 10.570517 7.406699 28 C 6.148574 8.559415 7.936087 11.897532 8.780744 29 C 6.612825 9.036104 8.599110 12.964398 9.595523 30 C 5.911545 8.272344 8.020214 12.801752 9.155910 31 C 4.572875 6.912844 6.672990 11.569540 7.834414 32 H 6.866989 8.036228 7.229693 9.277849 7.397173 33 H 5.759593 7.656503 7.304973 11.494573 8.211756 34 H 2.435731 4.200123 3.194703 7.149811 3.815239 35 H 2.116696 4.264496 4.338664 9.823663 5.713947 36 H 3.498025 1.078012 2.214571 6.619573 2.944917 37 H 4.853909 2.733771 2.735366 4.580693 2.164211 38 H 6.882804 5.064013 4.651178 2.678012 3.408871 39 H 6.191751 5.895531 4.640171 2.677763 3.409338 40 H 3.791887 4.055487 2.698595 4.589850 2.153321 41 H 4.911543 7.161590 6.304743 9.800145 6.936189 42 H 7.674524 10.100670 9.671732 13.975028 10.660839 43 H 6.559202 8.839043 8.727017 13.702858 9.938327 44 H 3.376444 5.133104 5.039911 9.982055 6.188588 45 H 2.581066 3.957621 3.606154 8.244491 4.574482 46 H 2.786694 4.828511 4.216680 8.599732 5.110244 47 H 2.699191 4.504655 4.408684 9.445795 5.592214 48 H 3.448956 5.729244 5.423409 10.264507 6.546000 21 22 23 24 25 21 C 0.000000 22 C 1.385682 0.000000 23 C 2.414538 1.404217 0.000000 24 C 2.790352 2.427739 1.402643 0.000000 25 C 2.415380 2.790440 2.414631 1.387331 0.000000 26 C 8.110419 9.153238 9.096588 7.968132 6.751081 27 C 8.758011 9.666135 9.409648 8.169376 7.080281 28 C 10.136392 11.043918 10.761145 9.497916 8.434173 29 C 10.918564 11.925322 11.765736 10.553832 9.408665 30 C 10.416392 11.524282 11.527254 10.407986 9.171813 31 C 9.068927 10.201053 10.266609 9.200141 7.931391 32 H 8.210485 8.705932 8.454889 7.663062 7.102200 33 H 9.267089 10.254585 10.310017 9.375801 8.289210 34 H 5.162920 6.058788 5.897252 4.762984 3.563258 35 H 6.825968 8.096700 8.424025 7.558868 6.180315 36 H 2.923912 4.251087 5.288021 5.306495 4.309548 37 H 1.082546 2.128675 3.388283 3.872738 3.403199 38 H 2.144446 1.082612 2.159555 3.409212 3.873041 39 H 3.873130 3.409529 2.158121 1.082779 2.146202 40 H 3.396752 3.871929 3.393215 2.138769 1.081498 41 H 8.301985 9.095647 8.709970 7.420355 6.433113 42 H 11.991069 12.986203 12.796622 11.563805 10.441398 43 H 11.155148 12.315370 12.399445 11.323827 10.054525 44 H 7.186393 8.354364 8.657146 7.853909 6.600277 45 H 5.551281 6.654721 6.935197 6.184634 4.980561 46 H 6.458455 7.446559 7.335700 6.186866 4.960370 47 H 6.775075 7.932928 8.103975 7.152594 5.844961 48 H 7.848291 8.951961 8.959434 7.850517 6.569497 26 27 28 29 30 26 C 0.000000 27 C 1.398812 0.000000 28 C 2.409186 1.384135 0.000000 29 C 2.836914 2.433179 1.384137 0.000000 30 C 2.450434 2.787726 2.376611 1.392182 0.000000 31 C 1.396037 2.376490 2.712449 2.395173 1.384554 32 H 5.702628 5.718726 6.527575 7.265613 7.252955 33 H 3.191222 3.743467 4.157167 4.140865 3.635360 34 H 3.209248 3.612103 4.993251 5.888835 5.653005 35 H 2.795649 4.079354 5.039411 5.109249 4.153029 36 H 7.332042 8.340281 9.626750 10.072810 9.263803 37 H 8.429507 9.217656 10.585077 11.256963 10.631498 38 H 10.138465 10.696504 12.077631 12.931577 12.485362 39 H 8.174969 8.191460 9.464622 10.610468 10.606364 40 H 5.913938 6.128009 7.459288 8.480689 8.334246 41 H 2.150722 1.080274 2.142556 3.403248 3.867802 42 H 3.918914 3.408555 2.149485 1.082171 2.163822 43 H 3.415737 3.869657 3.372738 2.162050 1.082433 44 H 2.783363 4.037269 4.985125 5.061666 4.127072 45 H 3.477873 4.497569 5.726157 6.170841 5.474441 46 H 3.353401 3.696660 4.753124 5.441045 5.212613 47 H 4.020681 4.761740 5.659080 5.963102 5.388335 48 H 2.682017 3.237169 3.955645 4.238881 3.822688 31 32 33 34 35 31 C 0.000000 32 H 6.516993 0.000000 33 H 3.118982 4.167772 0.000000 34 H 4.456590 5.210507 5.059556 0.000000 35 H 2.878930 7.161124 4.765133 3.481167 0.000000 36 H 7.905453 8.818163 8.562373 5.240497 5.201946 37 H 9.259474 8.656357 9.454921 5.701122 6.848616 38 H 11.145194 9.473908 11.110754 7.085937 8.965248 39 H 9.476504 7.718174 9.639679 5.035776 8.090047 40 H 7.152774 6.698249 7.669509 2.754825 5.637632 41 H 3.365680 5.412999 4.311897 3.169049 4.555763 42 H 3.387498 8.042028 4.907863 6.939233 6.115452 43 H 2.136599 8.022897 4.121002 6.576311 4.624005 44 H 2.875149 5.157166 2.697115 3.677806 2.530771 45 H 4.146477 4.609964 3.799436 2.593230 3.018452 46 H 4.247886 7.637230 6.329726 2.693053 3.065944 47 H 4.414321 8.730457 6.838272 3.900621 2.494984 48 H 3.040785 8.019415 5.756326 3.764426 2.477965 36 37 38 39 40 36 H 0.000000 37 H 2.283316 0.000000 38 H 4.699959 2.448649 0.000000 39 H 6.322110 4.955498 4.305071 0.000000 40 H 4.790287 4.301279 4.954534 2.464621 0.000000 41 H 8.235245 8.869810 10.146430 7.342159 5.437390 42 H 11.133909 12.336315 13.998319 11.578345 9.493447 43 H 9.781906 11.289361 13.246821 11.573265 9.257424 44 H 6.009369 7.215689 9.173227 8.354841 6.132957 45 H 4.850404 5.674791 7.484469 6.734288 4.633586 46 H 5.840370 6.889498 8.463563 6.415674 4.101926 47 H 5.397229 6.951229 8.849787 7.577408 5.213622 48 H 6.724489 8.127088 9.934762 8.115865 5.744892 41 42 43 44 45 41 H 0.000000 42 H 4.287044 0.000000 43 H 4.949863 2.519006 0.000000 44 H 4.513870 6.062711 4.607500 0.000000 45 H 4.565905 7.229218 6.132400 1.764933 0.000000 46 H 3.564740 6.387751 6.034222 4.794048 4.462951 47 H 4.952462 6.871833 5.951893 4.881839 4.841576 48 H 3.622908 5.130935 4.501141 4.410914 4.756345 46 47 48 46 H 0.000000 47 H 1.770466 0.000000 48 H 1.772763 1.766806 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): 0.2257169 0.0705247 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 3100.6309023910 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-74903.chk" B after Tr= -0.002077 -0.001654 0.002312 Rot= 1.000000 0.000071 -0.000044 0.000038 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= 41136627. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 368. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2964 2787. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 95. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2434 1742. Error on total polarization charges = 0.02224 SCF Done: E(RB3LYP) = -1795.82702202 A.U. after 10 cycles NFock= 10 Conv=0.95D-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 0.000040119 -0.000001691 -0.000014065 2 9 0.000024541 -0.000013255 0.000001870 3 9 0.000089350 -0.000030255 -0.000067990 4 8 0.000055240 0.000026110 -0.000041359 5 7 -0.000041204 0.000021493 -0.000031161 6 7 -0.000001582 0.000015986 0.000011751 7 7 0.000050616 -0.000038677 0.000069967 8 7 -0.000019260 0.000006636 -0.000035254 9 7 -0.000074900 0.000063482 -0.000078951 10 6 0.000048555 0.000071745 -0.000053182 11 6 -0.000100938 -0.000123493 0.000036589 12 6 0.000021694 -0.000027501 -0.000020052 13 6 -0.000151797 -0.000012354 -0.000000075 14 6 0.000190605 0.000062260 0.000005016 15 6 -0.000071055 -0.000006963 0.000014012 16 6 -0.000074463 -0.000026436 0.000025087 17 6 0.000005899 0.000009067 0.000005919 18 6 0.000017327 -0.000026088 0.000049075 19 6 0.000101241 -0.000103594 0.000111424 20 6 0.000027822 0.000003344 -0.000026260 21 6 0.000017117 -0.000024511 -0.000033537 22 6 0.000002587 0.000017587 -0.000071127 23 6 0.000003075 0.000012919 -0.000010125 24 6 -0.000064202 0.000026035 0.000023583 25 6 -0.000036117 0.000020542 0.000019480 26 6 0.000045290 -0.000042911 0.000000302 27 6 0.000063291 -0.000047810 -0.000009935 28 6 -0.000213402 0.000081366 0.000095266 29 6 0.000121183 -0.000038577 -0.000066308 30 6 -0.000023985 -0.000004501 0.000059927 31 6 -0.000075919 0.000063101 -0.000045040 32 1 0.000011306 -0.000000902 0.000006246 33 1 0.000030871 0.000034669 -0.000023802 34 1 -0.000024027 -0.000012731 0.000023867 35 1 -0.000007679 0.000053079 -0.000013214 36 1 -0.000007750 -0.000000839 -0.000004392 37 1 -0.000005786 0.000004352 0.000014618 38 1 0.000011296 -0.000008548 0.000012570 39 1 0.000010173 -0.000003372 0.000003296 40 1 0.000006072 -0.000011327 0.000000998 41 1 -0.000013177 0.000016310 0.000009980 42 1 -0.000005943 -0.000002183 0.000016451 43 1 -0.000014442 0.000002837 0.000005491 44 1 -0.000017947 0.000028811 0.000003152 45 1 0.000019190 -0.000015999 0.000022489 46 1 0.000020338 0.000008281 0.000008138 47 1 0.000003007 -0.000013941 -0.000002330 48 1 0.000007773 -0.000011550 -0.000008403 ------------------------------------------------------------------- Cartesian Forces: Max 0.000213402 RMS 0.000048602 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000125565 RMS 0.000023492 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= -6.78D-07 DEPred=-6.16D-07 R= 1.10D+00 Trust test= 1.10D+00 RLast= 1.58D-02 DXMaxT set to 4.24D-01 ITU= 0 1 1 1 1 1 0 1 0 1 0 -1 1 0 Eigenvalues --- 0.00116 0.00222 0.00234 0.00381 0.00685 Eigenvalues --- 0.00822 0.00985 0.01285 0.01542 0.01586 Eigenvalues --- 0.01761 0.01833 0.01981 0.02039 0.02055 Eigenvalues --- 0.02113 0.02121 0.02146 0.02158 0.02159 Eigenvalues --- 0.02166 0.02178 0.02188 0.02195 0.02203 Eigenvalues --- 0.02228 0.02237 0.02258 0.02272 0.02285 Eigenvalues --- 0.02338 0.02425 0.02476 0.02510 0.02728 Eigenvalues --- 0.03501 0.04332 0.04457 0.04762 0.05053 Eigenvalues --- 0.05388 0.05471 0.05624 0.05813 0.05985 Eigenvalues --- 0.06857 0.08043 0.08576 0.09716 0.12848 Eigenvalues --- 0.15683 0.15937 0.15972 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16003 0.16005 Eigenvalues --- 0.16033 0.16121 0.16352 0.16707 0.18035 Eigenvalues --- 0.18170 0.19541 0.21273 0.22038 0.22150 Eigenvalues --- 0.22391 0.22933 0.23216 0.23500 0.23717 Eigenvalues --- 0.24167 0.24466 0.24684 0.24964 0.25008 Eigenvalues --- 0.25045 0.25106 0.25541 0.25645 0.26071 Eigenvalues --- 0.26975 0.27141 0.28362 0.28843 0.29470 Eigenvalues --- 0.30064 0.32165 0.34193 0.34592 0.34714 Eigenvalues --- 0.34786 0.34872 0.35037 0.35224 0.35527 Eigenvalues --- 0.35635 0.35647 0.35673 0.35695 0.35778 Eigenvalues --- 0.35830 0.35982 0.36143 0.36242 0.37074 Eigenvalues --- 0.37494 0.37632 0.41279 0.41465 0.42173 Eigenvalues --- 0.42393 0.42846 0.43780 0.45192 0.46050 Eigenvalues --- 0.46333 0.46408 0.46702 0.46882 0.47164 Eigenvalues --- 0.48099 0.48482 0.48577 0.49272 0.50795 Eigenvalues --- 0.51412 0.52885 0.54072 0.54738 0.59305 Eigenvalues --- 0.64071 0.67789 1.32873 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-7.28610975D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.57423 -0.45411 -0.28254 0.03953 0.08737 RFO-DIIS coefs: 0.01027 0.03287 0.01528 -0.00494 -0.01796 Iteration 1 RMS(Cart)= 0.00327454 RMS(Int)= 0.00000275 Iteration 2 RMS(Cart)= 0.00000446 RMS(Int)= 0.00000010 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30530 -0.00004 0.00022 -0.00018 0.00004 3.30534 R2 3.25839 0.00000 -0.00004 0.00001 -0.00004 3.25835 R3 2.58386 -0.00002 -0.00004 -0.00004 -0.00008 2.58377 R4 2.57289 0.00012 0.00001 0.00023 0.00024 2.57313 R5 2.67888 0.00001 0.00002 0.00011 0.00013 2.67901 R6 1.84487 0.00003 0.00004 0.00004 0.00008 1.84495 R7 2.57103 0.00005 0.00003 0.00004 0.00008 2.57111 R8 2.54856 -0.00006 -0.00004 -0.00009 -0.00013 2.54843 R9 2.75294 -0.00002 -0.00000 0.00003 0.00003 2.75296 R10 2.49752 0.00003 -0.00004 0.00006 0.00002 2.49754 R11 2.57403 -0.00008 0.00000 -0.00010 -0.00010 2.57393 R12 2.50266 0.00007 -0.00000 0.00010 0.00010 2.50276 R13 2.46262 -0.00001 -0.00016 0.00006 -0.00010 2.46252 R14 2.61634 0.00002 0.00006 0.00003 0.00009 2.61643 R15 2.18630 -0.00013 -0.00004 -0.00003 -0.00006 2.18624 R16 2.04009 0.00001 0.00000 0.00001 0.00002 2.04010 R17 2.03826 0.00001 0.00001 -0.00001 0.00001 2.03827 R18 2.95206 -0.00001 0.00000 -0.00002 -0.00001 2.95205 R19 2.05790 0.00003 0.00005 0.00001 0.00007 2.05796 R20 2.05674 0.00002 0.00003 0.00000 0.00003 2.05676 R21 2.97776 -0.00012 -0.00017 -0.00022 -0.00039 2.97737 R22 2.89666 -0.00000 -0.00008 0.00004 -0.00004 2.89662 R23 2.91461 0.00002 0.00000 0.00007 0.00007 2.91469 R24 2.85490 0.00001 -0.00000 0.00003 0.00003 2.85493 R25 2.06093 0.00004 0.00006 0.00003 0.00009 2.06102 R26 2.06153 0.00001 0.00001 0.00003 0.00005 2.06157 R27 2.06300 0.00000 0.00003 -0.00003 0.00000 2.06300 R28 2.06177 0.00000 0.00000 0.00000 0.00000 2.06177 R29 2.59122 0.00000 0.00000 0.00000 0.00000 2.59122 R30 2.03715 -0.00000 -0.00001 0.00000 -0.00001 2.03714 R31 2.78425 -0.00002 -0.00003 -0.00002 -0.00005 2.78420 R32 2.69890 0.00005 0.00007 0.00002 0.00009 2.69899 R33 2.65552 -0.00003 -0.00003 0.00001 -0.00001 2.65551 R34 2.65375 -0.00005 -0.00006 -0.00001 -0.00007 2.65368 R35 2.61856 -0.00001 0.00000 -0.00002 -0.00002 2.61854 R36 2.04572 0.00001 0.00002 0.00000 0.00003 2.04574 R37 2.65359 -0.00003 -0.00007 0.00001 -0.00006 2.65353 R38 2.04584 0.00001 0.00000 0.00002 0.00002 2.04586 R39 2.65061 -0.00003 -0.00004 -0.00001 -0.00005 2.65056 R40 2.62167 -0.00000 0.00000 -0.00001 -0.00000 2.62167 R41 2.04616 0.00001 -0.00000 0.00002 0.00001 2.04617 R42 2.04373 -0.00000 -0.00001 -0.00001 -0.00002 2.04371 R43 2.64337 -0.00000 0.00003 -0.00002 0.00001 2.64339 R44 2.63813 0.00005 0.00001 0.00008 0.00009 2.63822 R45 2.61564 -0.00001 -0.00004 -0.00001 -0.00005 2.61559 R46 2.04142 -0.00001 -0.00001 -0.00002 -0.00003 2.04139 R47 2.61564 -0.00006 -0.00000 -0.00009 -0.00010 2.61554 R48 2.63084 0.00006 0.00001 0.00008 0.00009 2.63094 R49 2.04501 -0.00002 -0.00002 -0.00002 -0.00004 2.04497 R50 2.61643 -0.00003 0.00003 -0.00006 -0.00003 2.61639 R51 2.04550 0.00001 0.00001 0.00000 0.00002 2.04552 A1 1.55960 0.00001 -0.00005 0.00002 -0.00003 1.55956 A2 1.87264 -0.00003 -0.00011 -0.00007 -0.00019 1.87245 A3 1.90614 -0.00003 0.00001 -0.00003 -0.00002 1.90613 A4 2.11786 0.00002 -0.00022 0.00007 -0.00015 2.11770 A5 2.25915 0.00001 0.00022 -0.00005 0.00018 2.25932 A6 1.79542 0.00003 -0.00004 0.00005 0.00001 1.79543 A7 1.79318 0.00004 -0.00004 0.00005 0.00001 1.79319 A8 1.96679 0.00001 0.00009 -0.00003 0.00006 1.96686 A9 2.00204 -0.00004 0.00005 -0.00007 -0.00002 2.00202 A10 2.12610 0.00002 0.00004 -0.00002 0.00002 2.12612 A11 2.15502 0.00002 -0.00009 0.00008 -0.00001 2.15502 A12 1.92799 -0.00000 0.00002 -0.00001 0.00001 1.92800 A13 2.14996 0.00005 0.00007 0.00022 0.00029 2.15025 A14 2.20518 -0.00005 -0.00009 -0.00021 -0.00030 2.20488 A15 1.98788 0.00000 -0.00008 -0.00002 -0.00010 1.98778 A16 1.88994 -0.00000 0.00010 0.00004 0.00015 1.89008 A17 1.85651 -0.00001 -0.00027 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-0.00001 -0.00050 -0.00014 -0.00064 3.10812 D61 -1.08212 -0.00001 -0.00049 -0.00021 -0.00070 -1.08282 D62 1.00069 0.00001 -0.00040 -0.00007 -0.00047 1.00021 D63 2.32247 -0.00001 0.00220 -0.00037 0.00184 2.32430 D64 -0.84585 -0.00001 0.00227 -0.00073 0.00154 -0.84431 D65 -1.78672 0.00001 0.00233 -0.00028 0.00205 -1.78466 D66 1.32815 0.00001 0.00240 -0.00064 0.00176 1.32991 D67 0.26996 0.00001 0.00240 -0.00035 0.00205 0.27201 D68 -2.89836 0.00000 0.00247 -0.00072 0.00175 -2.89661 D69 -0.00953 -0.00000 -0.00001 -0.00010 -0.00011 -0.00964 D70 -3.13611 -0.00001 -0.00045 0.00004 -0.00040 -3.13651 D71 3.11568 -0.00000 0.00033 -0.00023 0.00010 3.11578 D72 -0.01090 -0.00001 -0.00011 -0.00009 -0.00020 -0.01110 D73 2.93910 0.00001 0.00155 0.00029 0.00184 2.94094 D74 -0.20588 0.00001 0.00168 0.00024 0.00192 -0.20396 D75 -0.21830 0.00001 0.00201 0.00014 0.00215 -0.21615 D76 2.91990 0.00001 0.00214 0.00009 0.00223 2.92213 D77 3.13156 0.00000 0.00025 0.00004 0.00029 3.13185 D78 -0.02146 0.00000 0.00020 0.00004 0.00024 -0.02122 D79 -0.00669 0.00000 0.00012 0.00009 0.00021 -0.00648 D80 3.12347 -0.00000 0.00007 0.00009 0.00016 3.12363 D81 -3.13311 -0.00000 -0.00022 -0.00006 -0.00028 -3.13340 D82 0.00120 -0.00000 -0.00017 -0.00012 -0.00029 0.00092 D83 0.00517 -0.00000 -0.00009 -0.00011 -0.00020 0.00497 D84 3.13949 -0.00000 -0.00004 -0.00016 -0.00021 3.13928 D85 0.00401 -0.00000 -0.00009 -0.00001 -0.00010 0.00391 D86 3.13909 -0.00000 -0.00006 0.00002 -0.00004 3.13905 D87 -3.12634 0.00000 -0.00004 -0.00001 -0.00005 -3.12639 D88 0.00874 0.00000 -0.00001 0.00002 0.00001 0.00875 D89 3.14012 0.00000 0.00004 -0.00002 0.00002 3.14014 D90 0.00030 0.00000 0.00002 -0.00004 -0.00003 0.00027 D91 0.00503 0.00000 0.00002 -0.00005 -0.00003 0.00500 D92 -3.13479 -0.00000 -0.00001 -0.00007 -0.00008 -3.13488 D93 3.14158 -0.00000 -0.00001 0.00000 -0.00001 3.14156 D94 0.00235 -0.00000 -0.00005 -0.00001 -0.00006 0.00229 D95 -0.00179 -0.00000 0.00002 0.00002 0.00004 -0.00175 D96 -3.14101 -0.00000 -0.00002 0.00001 -0.00001 -3.14102 D97 -0.00100 0.00000 0.00002 0.00006 0.00008 -0.00092 D98 -3.13532 0.00000 -0.00002 0.00011 0.00008 -3.13523 D99 3.13822 0.00000 0.00006 0.00007 0.00013 3.13834 D100 0.00391 0.00000 0.00001 0.00012 0.00013 0.00404 D101 -3.13304 -0.00000 0.00007 -0.00017 -0.00010 -3.13314 D102 0.01138 -0.00001 -0.00001 -0.00020 -0.00020 0.01118 D103 -0.00065 -0.00000 0.00004 -0.00010 -0.00005 -0.00071 D104 -3.13941 -0.00000 -0.00003 -0.00013 -0.00016 -3.13957 D105 -0.00652 0.00000 -0.00005 0.00008 0.00003 -0.00649 D106 3.13441 0.00000 -0.00010 0.00021 0.00011 3.13453 D107 -3.13863 -0.00000 -0.00002 0.00001 -0.00001 -3.13864 D108 0.00230 0.00000 -0.00007 0.00014 0.00007 0.00237 D109 3.14059 0.00000 -0.00002 0.00004 0.00002 3.14062 D110 -0.00121 0.00000 0.00003 -0.00002 0.00001 -0.00120 D111 -0.00384 0.00000 0.00006 0.00007 0.00013 -0.00372 D112 3.13754 0.00000 0.00011 0.00001 0.00012 3.13765 D113 -3.14033 -0.00000 -0.00003 0.00004 0.00001 -3.14032 D114 0.00110 0.00000 0.00002 -0.00002 0.00001 0.00111 D115 0.00147 -0.00000 -0.00008 0.00010 0.00002 0.00149 D116 -3.14028 0.00000 -0.00002 0.00004 0.00002 -3.14026 D117 0.00014 0.00000 0.00005 -0.00006 -0.00001 0.00013 D118 -3.14105 0.00000 0.00006 -0.00002 0.00005 -3.14101 D119 -3.14130 -0.00000 -0.00000 0.00000 -0.00000 -3.14130 D120 0.00069 0.00000 0.00001 0.00005 0.00005 0.00075 D121 3.13888 0.00000 -0.00002 0.00006 0.00004 3.13892 D122 -0.00207 -0.00000 0.00002 -0.00006 -0.00004 -0.00211 D123 -0.00311 -0.00000 -0.00003 0.00002 -0.00001 -0.00312 D124 3.13913 -0.00000 0.00001 -0.00011 -0.00009 3.13903 Item Value Threshold Converged? Maximum Force 0.000126 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.017074 0.001800 NO RMS Displacement 0.003275 0.001200 NO Predicted change in Energy=-3.555781D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.935388 8.077323 6.765509 2 9 0 -1.990119 10.803113 2.726187 3 9 0 2.430055 9.271677 -0.052225 4 8 0 1.111585 8.451260 4.495514 5 7 0 1.109550 11.301519 5.050815 6 7 0 2.131631 11.111838 5.928614 7 7 0 2.616603 12.805271 4.513019 8 7 0 -0.482027 7.375795 6.522470 9 7 0 3.724060 4.028890 11.956688 10 6 0 3.007187 12.032418 5.564380 11 6 0 1.420746 12.317245 4.220091 12 6 0 -0.093688 10.481737 5.100403 13 6 0 -0.037678 9.219639 4.181537 14 6 0 -1.342602 8.366446 4.408716 15 6 0 -1.405162 7.133830 3.483678 16 6 0 -1.452970 7.925882 5.849593 17 6 0 -2.152686 7.345447 8.116345 18 6 0 -0.849910 7.041968 7.814837 19 6 0 2.953713 4.538779 11.260262 20 6 0 0.129150 6.404051 8.712177 21 6 0 -0.123793 6.268967 10.087843 22 6 0 0.795440 5.657915 10.925528 23 6 0 2.002160 5.167818 10.400766 24 6 0 2.269732 5.300432 9.030309 25 6 0 1.341147 5.912449 8.200945 26 6 0 0.089994 9.636902 2.712133 27 6 0 1.212437 9.262942 1.965828 28 6 0 1.322901 9.653297 0.642506 29 6 0 0.361657 10.411118 -0.003567 30 6 0 -0.761535 10.791775 0.725714 31 6 0 -0.871183 10.402898 2.049984 32 1 0 3.950657 12.154184 6.074792 33 1 0 0.760756 12.667314 3.442112 34 1 0 0.926428 7.980326 5.330443 35 1 0 -2.198185 9.006058 4.188753 36 1 0 -2.695500 7.173584 9.031724 37 1 0 -1.041360 6.652430 10.515585 38 1 0 0.587583 5.563237 11.983784 39 1 0 3.198821 4.923393 8.621577 40 1 0 1.550383 6.006554 7.144073 41 1 0 1.988539 8.668063 2.424896 42 1 0 0.484802 10.695072 -1.040513 43 1 0 -1.548575 11.384257 0.277145 44 1 0 -0.944852 11.107593 4.836198 45 1 0 -0.208386 10.168134 6.136306 46 1 0 -0.546834 6.480388 3.646253 47 1 0 -2.314885 6.564748 3.684523 48 1 0 -1.419758 7.437035 2.435713 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.963828 0.000000 3 F 8.757622 5.440845 0.000000 4 O 4.655179 4.275781 4.805557 0.000000 5 N 5.449508 3.906437 5.648452 2.903849 0.000000 6 N 5.965179 5.228735 6.264637 3.189505 1.360573 7 N 7.632287 5.331350 5.776031 4.606820 2.195838 8 N 2.563238 5.332225 7.436478 2.793702 4.484439 9 N 9.364102 12.796253 13.167204 9.058228 10.364260 10 C 7.238762 5.877039 6.284984 4.190522 2.097376 11 C 6.590295 4.019744 5.342927 3.888095 1.348572 12 C 4.077872 3.055590 5.863710 2.437501 1.456806 13 C 4.047037 2.904730 4.900730 1.417673 2.531008 14 C 2.859201 3.031093 5.912053 2.457186 3.878143 15 C 3.741949 3.792045 5.637542 3.015535 5.113641 16 C 1.749113 4.280496 7.191696 2.947286 4.312711 17 C 1.724245 6.405910 9.562291 4.998870 5.974124 18 C 2.553873 6.429670 8.810246 4.105054 5.442708 19 C 8.210092 11.683912 12.273830 8.028870 9.364445 20 C 3.997593 7.724968 9.504324 4.789205 6.192895 21 C 4.713079 8.845091 10.879310 6.128842 7.226297 22 C 6.089201 10.072814 11.672287 7.017677 8.152372 23 C 6.786729 10.324437 11.237872 6.815138 8.187858 24 C 6.319313 9.389770 9.914077 5.642108 7.293520 25 C 5.003589 8.061569 8.976912 4.497607 6.246521 26 C 5.292927 2.384767 3.640185 2.372729 3.046289 27 C 6.453455 3.634094 2.356948 2.658630 3.699126 28 C 7.622852 4.079204 1.361644 4.041686 4.711194 29 C 7.882734 3.624371 2.361983 4.964391 5.186419 30 C 6.969434 2.347645 3.619687 4.816429 4.739968 31 C 5.648487 1.367274 4.073956 3.704171 3.706185 32 H 8.032154 6.952076 6.939843 4.926062 3.138065 33 H 6.765683 3.399280 5.150466 4.359800 2.138920 34 H 4.120975 4.822501 5.735991 0.976303 3.337971 35 H 2.836492 2.326327 6.283077 3.369938 4.117451 36 H 2.451534 7.309640 10.639146 6.058345 6.882288 37 H 4.436298 8.877108 11.427589 6.641703 7.490271 38 H 6.779554 10.945500 12.728423 8.042975 9.014788 39 H 7.142883 9.810801 9.733109 5.816080 7.602360 40 H 4.955152 7.420232 7.951198 3.630977 5.710754 41 H 6.590520 4.525365 2.587550 2.259096 3.821409 42 H 8.915396 4.508318 2.605143 6.006259 6.153240 43 H 7.413361 2.555483 4.516744 5.785634 5.464467 44 H 4.106946 2.374328 6.217496 3.376552 2.074665 45 H 3.493412 3.899575 6.786967 2.717016 2.049343 46 H 4.240889 4.649252 5.507441 2.712183 5.287694 47 H 3.487890 4.357479 6.618550 3.994663 6.002542 48 H 4.631871 3.426393 4.937287 3.417475 5.307579 6 7 8 9 10 6 N 0.000000 7 N 2.259828 0.000000 8 N 4.598031 6.566476 0.000000 9 N 9.436189 11.561122 7.643537 0.000000 10 C 1.321640 1.362063 5.897176 10.268007 0.000000 11 C 2.208487 1.324406 5.774031 11.569660 2.098817 12 C 2.456625 3.617943 3.438017 10.159876 3.497901 13 C 3.367283 4.473460 3.012835 10.077079 4.369804 14 C 4.681620 5.948895 2.487958 10.072604 5.804789 15 C 5.857573 7.028469 3.185119 10.379859 6.913342 16 C 4.796449 6.492788 1.303109 8.904202 6.069430 17 C 6.109602 8.095663 2.309212 7.764273 7.423241 18 C 5.386211 7.492288 1.384555 6.866933 6.696741 19 C 8.503375 10.675852 6.503817 1.156906 9.412787 20 C 5.824209 8.049594 2.472375 5.393665 7.061886 21 C 6.770489 9.017300 3.750371 4.828717 7.967567 22 C 7.516636 9.773515 4.895911 3.506256 8.617889 23 C 7.439642 9.663011 5.107594 2.585149 8.457153 24 C 6.588780 8.766346 4.262460 3.506506 7.607637 25 C 5.729048 7.920768 2.877954 4.830288 6.868856 26 C 4.085274 4.434580 4.467492 11.406929 4.731154 27 C 4.468446 4.583444 5.214933 11.555122 4.882695 28 C 5.542953 5.156499 6.558869 12.861191 5.720305 29 C 6.230136 5.587155 7.246665 13.967330 6.374126 30 C 5.961797 5.459823 6.734199 13.856117 6.257408 31 C 4.956133 4.899243 5.414603 12.644644 5.481611 32 H 2.101596 2.154704 6.533154 10.033367 1.079575 33 H 3.237514 2.147101 6.247663 12.486055 3.154928 34 H 3.408327 5.177351 1.941682 8.206566 4.561111 35 H 5.119447 6.141771 3.324033 10.962938 6.176334 36 H 6.959909 8.963985 3.352120 7.723682 8.255384 37 H 7.141043 9.341785 4.096472 5.627519 8.357597 38 H 8.356802 10.600769 5.852810 3.491768 9.429397 39 H 6.832846 8.907481 4.895831 3.492704 7.740892 40 H 5.280067 7.367619 2.528220 5.638909 6.397558 41 H 4.274172 4.676667 4.956185 10.741928 4.713055 42 H 7.173177 6.311833 8.315712 14.961885 7.195522 43 H 6.749610 6.108242 7.497292 14.775447 7.009275 44 H 3.264681 3.958601 4.121170 11.072857 4.123610 45 H 2.531678 4.191672 2.832165 9.329056 3.760659 46 H 5.816672 7.124799 3.013068 9.659902 6.865516 47 H 6.744144 7.996881 3.474350 10.551216 7.858354 48 H 6.190065 7.030318 4.193408 11.345629 7.106613 11 12 13 14 15 11 C 0.000000 12 C 2.537233 0.000000 13 C 3.423982 1.562159 0.000000 14 C 4.824985 2.551993 1.575555 0.000000 15 C 5.949441 3.942365 2.589907 1.542385 0.000000 16 C 5.495233 2.990205 2.541509 1.510762 2.495433 17 C 7.257340 4.813698 4.844436 3.930036 4.697358 18 C 6.775443 4.446576 4.313101 3.687635 4.367572 19 C 10.602761 9.085663 8.998179 8.947237 9.284898 20 C 7.537435 5.451797 5.336859 4.953466 5.497626 21 C 8.567251 6.528621 6.602903 6.175548 6.782690 22 C 9.471038 7.615240 7.672116 7.374022 7.899500 23 C 9.468532 7.792571 7.697857 7.571216 7.957459 24 C 8.549541 6.919237 6.647926 6.618801 6.901544 25 C 7.541548 5.705305 5.384636 5.254104 5.593441 26 C 3.350981 2.539944 1.532827 2.558278 3.015981 27 C 3.801824 3.607906 2.544412 3.646866 3.699839 28 C 4.461537 4.750356 3.816278 4.790118 4.675714 29 C 4.753344 5.124728 4.369690 5.153002 5.101289 30 C 4.393186 4.436220 3.865010 4.447962 4.626142 31 C 3.691480 3.148931 2.576500 3.151664 3.609352 32 H 3.141171 4.483664 5.301206 6.718732 7.784768 33 H 1.078604 2.873457 3.615344 4.884251 5.942422 34 H 4.504009 2.711201 1.945606 2.479348 3.092475 35 H 4.905263 2.727204 2.171050 1.090646 2.152035 36 H 8.157974 5.759217 5.897005 4.962404 5.696259 37 H 8.819600 6.699692 6.907829 6.349996 7.057749 38 H 10.324036 8.487445 8.639172 8.304532 8.870716 39 H 8.786562 7.357613 6.974712 7.087124 7.244356 40 H 6.956386 5.187178 4.649997 4.628243 4.837818 41 H 4.106293 3.844921 2.737806 3.888833 3.871963 42 H 5.584030 6.171791 5.451577 6.201290 6.059927 43 H 5.023361 5.118110 4.713031 5.120497 5.326213 44 H 2.727435 1.089027 2.194519 2.802647 4.222793 45 H 3.308267 1.088393 2.179427 2.741732 4.204249 46 H 6.186240 4.281435 2.837123 2.184448 1.090937 47 H 6.879898 4.720300 3.532866 2.171614 1.091691 48 H 5.921902 4.257845 2.852320 2.182315 1.091044 16 17 18 19 20 16 C 0.000000 17 C 2.442268 0.000000 18 C 2.237671 1.371215 0.000000 19 C 7.756718 6.620945 5.710031 0.000000 20 C 3.607418 2.539295 1.473335 4.236760 0.000000 21 C 4.740764 3.026883 2.508253 3.720103 1.405235 22 C 5.997011 4.408029 3.781425 2.454110 2.428906 23 C 6.344921 5.217604 4.281795 1.428243 2.808518 24 C 5.555940 4.957338 3.773922 2.453698 2.429254 25 C 4.170115 3.777236 2.495120 3.721124 1.404267 26 C 3.892554 6.283779 5.801266 10.356749 6.815672 27 C 4.896505 7.268404 6.587633 10.570538 7.406753 28 C 6.148429 8.559448 7.936151 11.897672 8.780788 29 C 6.612772 9.036218 8.599216 12.964451 9.595564 30 C 5.911477 8.272479 8.020258 12.801553 9.155820 31 C 4.572867 6.913103 6.673068 11.569224 7.834300 32 H 6.865015 8.033846 7.225507 9.267006 7.390788 33 H 5.760011 7.658908 7.304758 11.489370 8.209810 34 H 2.435984 4.200626 3.195013 7.149608 3.815288 35 H 2.116722 4.264467 4.338661 9.823690 5.713868 36 H 3.497969 1.078008 2.214574 6.619833 2.944985 37 H 4.854131 2.733436 2.735404 4.580685 2.164271 38 H 6.882896 5.063836 4.651145 2.677979 3.408892 39 H 6.191769 5.895781 4.640195 2.677810 3.409316 40 H 3.792049 4.055942 2.698780 4.589849 2.153336 41 H 4.911555 7.161819 6.304954 9.800319 6.936352 42 H 7.674433 10.100712 9.671807 13.975140 10.660877 43 H 6.559090 8.839117 8.726993 13.702556 9.938157 44 H 3.377637 5.135364 5.040894 9.980818 6.188699 45 H 2.580482 3.958335 3.605819 8.242780 4.573550 46 H 2.786618 4.827920 4.217146 8.602140 5.111395 47 H 2.698724 4.502982 4.408332 9.447460 5.592534 48 H 3.448862 5.728451 5.423632 10.266441 6.546768 21 22 23 24 25 21 C 0.000000 22 C 1.385673 0.000000 23 C 2.414566 1.404188 0.000000 24 C 2.790233 2.427588 1.402616 0.000000 25 C 2.415272 2.790329 2.414669 1.387329 0.000000 26 C 8.111090 9.153679 9.096382 7.967156 6.750110 27 C 8.758797 9.666764 9.409670 8.168614 7.079481 28 C 10.137111 11.044538 10.761253 9.497324 8.433521 29 C 10.919233 11.925864 11.765781 10.553236 9.408052 30 C 10.416908 11.524621 11.527079 10.407197 9.171051 31 C 9.069463 10.201361 10.266339 9.199209 7.930501 32 H 8.206187 8.699801 8.445117 7.650784 7.091496 33 H 9.267525 10.253506 10.305649 9.368880 8.283209 34 H 5.163775 6.059350 5.897082 4.761860 3.562006 35 H 6.825982 8.096665 8.424019 7.558745 6.180208 36 H 2.923592 4.250930 5.288230 5.306810 4.309892 37 H 1.082560 2.128602 3.388254 3.872631 3.403156 38 H 2.144459 1.082624 2.159475 3.409062 3.872942 39 H 3.873018 3.409392 2.158067 1.082786 2.146186 40 H 3.396691 3.871807 3.393174 2.138682 1.081487 41 H 8.302913 9.096440 8.710132 7.419670 6.432361 42 H 11.991709 12.986746 12.796709 11.563286 10.440850 43 H 11.155536 12.315577 12.399175 11.322998 10.053744 44 H 7.187921 8.355091 8.656224 7.851576 6.598244 45 H 5.552054 6.654801 6.933634 6.181492 4.977412 46 H 6.458927 7.447550 7.337823 6.189782 4.963088 47 H 6.774280 7.932756 8.105320 7.155043 5.847233 48 H 7.848503 8.952615 8.961079 7.852777 6.571519 26 27 28 29 30 26 C 0.000000 27 C 1.398820 0.000000 28 C 2.409084 1.384110 0.000000 29 C 2.836942 2.433239 1.384086 0.000000 30 C 2.450449 2.787792 2.376538 1.392232 0.000000 31 C 1.396085 2.376564 2.712361 2.395211 1.384536 32 H 5.705164 5.721951 6.532172 7.270877 7.257655 33 H 3.188446 3.738072 4.151880 4.137923 3.635084 34 H 3.209269 3.612138 4.993273 5.888920 5.653052 35 H 2.795378 4.079183 5.039130 5.109064 4.152757 36 H 7.332403 8.340520 9.626811 10.072950 9.263980 37 H 8.430949 9.219150 10.586436 11.258275 10.632689 38 H 10.139322 10.697556 12.078654 12.932502 12.486068 39 H 8.173340 8.190018 9.463437 10.609323 10.605045 40 H 5.912212 6.126377 7.457939 8.479506 8.332985 41 H 2.150727 1.080258 2.142586 3.403296 3.867853 42 H 3.918922 3.408597 2.149478 1.082151 2.163854 43 H 3.415747 3.869731 3.372697 2.162125 1.082442 44 H 2.783071 4.036788 4.984449 5.061163 4.126672 45 H 3.477959 4.497889 5.726407 6.171064 5.474433 46 H 3.352866 3.696143 4.752448 5.440330 5.211882 47 H 4.020835 4.761950 5.659195 5.963258 5.388433 48 H 2.682383 3.237774 3.955956 4.238950 3.822518 31 32 33 34 35 31 C 0.000000 32 H 6.520446 0.000000 33 H 3.119106 4.167706 0.000000 34 H 4.456643 5.207793 5.055799 0.000000 35 H 2.878616 7.160733 4.766299 3.481205 0.000000 36 H 7.905776 8.815964 8.565660 5.241056 5.201889 37 H 9.260744 8.655066 9.458355 5.702736 6.848841 38 H 11.145883 9.469268 11.111169 7.086896 8.965268 39 H 9.475006 7.702967 9.630127 5.033902 8.089855 40 H 7.151333 6.685658 7.661185 2.752154 5.637615 41 H 3.365743 5.415227 4.305368 3.169111 4.555666 42 H 3.387512 8.047902 4.905081 6.939305 6.115261 43 H 2.136559 8.027892 4.122652 6.576337 4.623689 44 H 2.874892 5.157080 2.699131 3.677739 2.531102 45 H 4.146377 4.609318 3.800503 2.593014 3.017066 46 H 4.247277 7.636569 6.326889 2.693846 3.065987 47 H 4.414453 8.729960 6.838103 3.901156 2.495568 48 H 3.040735 8.020957 5.755285 3.765530 2.478091 36 37 38 39 40 36 H 0.000000 37 H 2.282460 0.000000 38 H 4.699629 2.448552 0.000000 39 H 6.322546 4.955398 4.304927 0.000000 40 H 4.790898 4.301323 4.954424 2.464468 0.000000 41 H 8.235524 8.871433 10.147659 7.340722 5.435646 42 H 11.133964 12.337566 13.999236 11.577312 9.492371 43 H 9.782017 11.290399 13.247371 11.571952 9.256237 44 H 6.011957 7.218950 9.174761 8.351254 6.129688 45 H 4.851444 5.677333 7.485429 6.730002 4.628996 46 H 5.839570 6.889258 8.464189 6.419346 4.105798 47 H 5.395193 6.949314 8.849016 7.580864 5.217314 48 H 6.723413 8.126692 9.935100 8.118779 5.747753 41 42 43 44 45 41 H 0.000000 42 H 4.287079 0.000000 43 H 4.949921 2.519092 0.000000 44 H 4.513365 6.062162 4.607167 0.000000 45 H 4.566318 7.229447 6.132278 1.765007 0.000000 46 H 3.564513 6.386988 6.033432 4.794310 4.462553 47 H 4.952783 6.871957 5.951901 4.882702 4.840761 48 H 3.623816 5.130916 4.500730 4.411446 4.756124 46 47 48 46 H 0.000000 47 H 1.770476 0.000000 48 H 1.772732 1.766823 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): 0.2257019 0.0705553 0.0648287 Standard basis: 6-311++G(d,p) (5D, 7F) 809 basis functions, 1283 primitive gaussians, 840 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3100.6977294240 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-74903.chk" B after Tr= -0.000022 -0.000837 0.001057 Rot= 1.000000 0.000031 -0.000016 -0.000011 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41292300. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 3296. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3280 385. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 3296. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2457 626. Error on total polarization charges = 0.02224 SCF Done: E(RB3LYP) = -1795.82702251 A.U. after 10 cycles NFock= 10 Conv=0.70D-08 -V/T= 2.0034 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000041515 -0.000006046 -0.000014839 2 9 0.000009503 -0.000000555 0.000002460 3 9 0.000039589 -0.000013495 -0.000030765 4 8 0.000017054 0.000014071 -0.000000758 5 7 -0.000026615 -0.000008133 -0.000021289 6 7 -0.000009040 0.000003917 0.000002200 7 7 0.000021203 -0.000031567 0.000050553 8 7 0.000021193 -0.000015175 -0.000007176 9 7 -0.000030091 0.000021983 -0.000035845 10 6 0.000044342 0.000056384 -0.000034649 11 6 -0.000053669 -0.000052941 0.000008111 12 6 0.000019328 0.000015511 -0.000002547 13 6 -0.000074249 -0.000017185 0.000015263 14 6 0.000105815 0.000036759 -0.000000154 15 6 -0.000030296 -0.000005310 0.000003385 16 6 -0.000094491 0.000002259 0.000019481 17 6 0.000003470 0.000005368 0.000025284 18 6 -0.000000462 -0.000007978 0.000004840 19 6 0.000036516 -0.000037301 0.000046712 20 6 0.000010726 -0.000001668 -0.000013370 21 6 0.000010906 -0.000010762 -0.000003307 22 6 -0.000010235 0.000010236 -0.000027063 23 6 0.000010990 -0.000000684 -0.000012055 24 6 -0.000027955 0.000008741 0.000010660 25 6 -0.000014295 0.000009143 0.000005218 26 6 0.000038340 -0.000022645 -0.000011448 27 6 0.000022303 -0.000024541 0.000004838 28 6 -0.000101961 0.000041656 0.000026893 29 6 0.000059164 -0.000017944 -0.000022291 30 6 -0.000016769 -0.000001404 0.000035823 31 6 -0.000036149 0.000031590 -0.000034708 32 1 0.000005614 -0.000005074 0.000006806 33 1 0.000016715 0.000010665 -0.000013342 34 1 -0.000014260 -0.000002724 -0.000010527 35 1 -0.000003117 0.000012972 -0.000008032 36 1 -0.000005496 0.000002102 -0.000000440 37 1 0.000000770 0.000000731 0.000004531 38 1 0.000004171 -0.000004235 0.000005138 39 1 0.000005088 -0.000003194 -0.000001081 40 1 0.000003124 -0.000003399 -0.000003009 41 1 -0.000008194 0.000007693 0.000006370 42 1 -0.000001341 -0.000001580 0.000006286 43 1 -0.000006454 0.000001973 0.000003345 44 1 -0.000006682 0.000009284 0.000008957 45 1 0.000010388 -0.000009741 0.000006314 46 1 0.000007361 0.000005903 0.000004059 47 1 0.000002277 -0.000000938 0.000001013 48 1 0.000004356 -0.000002725 -0.000005845 ------------------------------------------------------------------- Cartesian Forces: Max 0.000105815 RMS 0.000025289 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000057166 RMS 0.000012094 Search for a local minimum. Step number 15 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 DE= -4.93D-07 DEPred=-3.56D-07 R= 1.39D+00 Trust test= 1.39D+00 RLast= 1.07D-02 DXMaxT set to 4.24D-01 ITU= 0 0 1 1 1 1 1 0 1 0 1 0 -1 1 0 Eigenvalues --- 0.00119 0.00229 0.00237 0.00375 0.00672 Eigenvalues --- 0.00814 0.00958 0.01265 0.01549 0.01588 Eigenvalues --- 0.01761 0.01822 0.01942 0.02043 0.02055 Eigenvalues --- 0.02113 0.02123 0.02144 0.02157 0.02159 Eigenvalues --- 0.02160 0.02188 0.02194 0.02199 0.02203 Eigenvalues --- 0.02228 0.02237 0.02256 0.02273 0.02285 Eigenvalues --- 0.02340 0.02423 0.02476 0.02512 0.02718 Eigenvalues --- 0.03577 0.04332 0.04449 0.04835 0.05066 Eigenvalues --- 0.05385 0.05455 0.05586 0.05795 0.05989 Eigenvalues --- 0.06889 0.08072 0.08589 0.09718 0.12831 Eigenvalues --- 0.15399 0.15823 0.15939 0.15992 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16003 0.16006 Eigenvalues --- 0.16016 0.16077 0.16126 0.16687 0.17404 Eigenvalues --- 0.18155 0.19319 0.20726 0.22031 0.22060 Eigenvalues --- 0.22414 0.22890 0.22955 0.23507 0.23797 Eigenvalues --- 0.24225 0.24307 0.24690 0.24919 0.24984 Eigenvalues --- 0.25019 0.25148 0.25254 0.25611 0.25721 Eigenvalues --- 0.26962 0.27171 0.28301 0.28693 0.29424 Eigenvalues --- 0.30269 0.32156 0.34266 0.34591 0.34729 Eigenvalues --- 0.34788 0.34815 0.35079 0.35190 0.35491 Eigenvalues --- 0.35628 0.35648 0.35682 0.35700 0.35733 Eigenvalues --- 0.35783 0.35952 0.36141 0.36244 0.36915 Eigenvalues --- 0.37173 0.37695 0.41160 0.41460 0.42024 Eigenvalues --- 0.42176 0.42822 0.43830 0.45190 0.45851 Eigenvalues --- 0.46350 0.46403 0.46584 0.46745 0.47216 Eigenvalues --- 0.47808 0.48201 0.48670 0.49251 0.50457 Eigenvalues --- 0.51398 0.51742 0.53173 0.54250 0.59253 Eigenvalues --- 0.64438 0.64928 1.30862 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-3.34798142D-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: 1.28976 0.10126 -0.49098 0.09506 0.00490 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00165353 RMS(Int)= 0.00000107 Iteration 2 RMS(Cart)= 0.00000165 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30534 -0.00004 0.00005 -0.00015 -0.00010 3.30525 R2 3.25835 0.00001 -0.00003 0.00003 -0.00000 3.25835 R3 2.58377 -0.00001 -0.00004 -0.00001 -0.00005 2.58372 R4 2.57313 0.00005 0.00010 0.00011 0.00021 2.57334 R5 2.67901 -0.00001 0.00008 -0.00000 0.00007 2.67909 R6 1.84495 -0.00000 0.00004 -0.00002 0.00003 1.84497 R7 2.57111 0.00002 0.00003 0.00002 0.00005 2.57116 R8 2.54843 -0.00003 -0.00006 -0.00005 -0.00010 2.54833 R9 2.75296 -0.00002 -0.00000 -0.00002 -0.00002 2.75295 R10 2.49754 0.00003 -0.00000 0.00005 0.00005 2.49758 R11 2.57393 -0.00005 -0.00004 -0.00007 -0.00011 2.57381 R12 2.50276 0.00004 0.00003 0.00006 0.00009 2.50285 R13 2.46252 0.00002 -0.00008 0.00007 -0.00001 2.46251 R14 2.61643 0.00000 0.00005 -0.00000 0.00005 2.61648 R15 2.18624 -0.00005 -0.00004 -0.00001 -0.00005 2.18619 R16 2.04010 0.00001 0.00000 0.00001 0.00001 2.04012 R17 2.03827 0.00000 0.00001 -0.00000 0.00001 2.03827 R18 2.95205 0.00000 0.00000 -0.00001 -0.00000 2.95205 R19 2.05796 0.00001 0.00004 0.00000 0.00004 2.05800 R20 2.05676 0.00001 0.00002 0.00000 0.00002 2.05679 R21 2.97737 -0.00006 -0.00018 -0.00016 -0.00035 2.97702 R22 2.89662 0.00001 -0.00000 0.00003 0.00002 2.89665 R23 2.91469 0.00001 0.00003 0.00002 0.00005 2.91474 R24 2.85493 0.00002 0.00001 0.00006 0.00006 2.85499 R25 2.06102 0.00001 0.00005 0.00000 0.00005 2.06108 R26 2.06157 0.00000 0.00002 0.00001 0.00003 2.06160 R27 2.06300 -0.00000 0.00000 -0.00001 -0.00001 2.06299 R28 2.06177 0.00000 0.00001 0.00000 0.00001 2.06178 R29 2.59122 0.00000 0.00001 0.00001 0.00002 2.59124 R30 2.03714 0.00000 -0.00000 0.00000 -0.00000 2.03714 R31 2.78420 -0.00001 -0.00003 -0.00001 -0.00004 2.78416 R32 2.69899 0.00002 0.00005 0.00000 0.00005 2.69904 R33 2.65551 -0.00001 -0.00000 0.00000 0.00000 2.65551 R34 2.65368 -0.00002 -0.00003 -0.00003 -0.00005 2.65363 R35 2.61854 -0.00001 -0.00002 -0.00001 -0.00003 2.61851 R36 2.04574 0.00000 0.00002 -0.00001 0.00001 2.04575 R37 2.65353 -0.00001 -0.00003 0.00000 -0.00002 2.65351 R38 2.04586 0.00001 0.00001 0.00000 0.00002 2.04588 R39 2.65056 -0.00001 -0.00003 -0.00001 -0.00004 2.65052 R40 2.62167 -0.00000 -0.00001 0.00002 0.00000 2.62168 R41 2.04617 0.00001 0.00001 0.00000 0.00001 2.04618 R42 2.04371 0.00000 -0.00001 0.00001 -0.00000 2.04371 R43 2.64339 -0.00001 0.00002 -0.00003 -0.00001 2.64337 R44 2.63822 0.00003 0.00005 0.00005 0.00010 2.63832 R45 2.61559 0.00000 -0.00002 0.00001 -0.00001 2.61557 R46 2.04139 -0.00001 -0.00002 -0.00000 -0.00002 2.04137 R47 2.61554 -0.00003 -0.00004 -0.00006 -0.00010 2.61544 R48 2.63094 0.00003 0.00004 0.00005 0.00009 2.63103 R49 2.04497 -0.00001 -0.00002 -0.00001 -0.00003 2.04494 R50 2.61639 -0.00002 -0.00001 -0.00004 -0.00005 2.61634 R51 2.04552 0.00000 0.00001 0.00000 0.00001 2.04553 A1 1.55956 0.00001 -0.00003 0.00005 0.00003 1.55959 A2 1.87245 -0.00002 -0.00004 -0.00013 -0.00017 1.87228 A3 1.90613 -0.00001 0.00002 -0.00003 -0.00001 1.90611 A4 2.11770 0.00001 -0.00010 0.00005 -0.00005 2.11766 A5 2.25932 -0.00000 0.00008 -0.00002 0.00006 2.25938 A6 1.79543 0.00002 -0.00004 0.00006 0.00002 1.79545 A7 1.79319 0.00003 -0.00002 0.00006 0.00004 1.79323 A8 1.96686 0.00000 0.00003 -0.00001 0.00003 1.96688 A9 2.00202 -0.00003 0.00004 -0.00008 -0.00004 2.00198 A10 2.12612 0.00001 -0.00000 -0.00002 -0.00002 2.12611 A11 2.15502 0.00002 -0.00003 0.00009 0.00006 2.15507 A12 1.92800 -0.00001 0.00000 -0.00002 -0.00001 1.92799 A13 2.15025 0.00002 0.00014 0.00010 0.00024 2.15049 A14 2.20488 -0.00002 -0.00015 -0.00008 -0.00023 2.20465 A15 1.98778 -0.00001 -0.00007 0.00002 -0.00005 1.98772 A16 1.89008 0.00000 0.00004 0.00004 0.00008 1.89017 A17 1.85623 0.00000 -0.00012 -0.00004 -0.00015 1.85608 A18 1.92797 0.00000 0.00007 0.00005 0.00013 1.92809 A19 1.90797 0.00000 0.00004 -0.00008 -0.00004 1.90794 A20 1.89034 -0.00000 0.00003 0.00000 0.00003 1.89037 A21 1.91419 -0.00001 -0.00005 -0.00008 -0.00012 1.91407 A22 1.92408 0.00000 0.00007 -0.00002 0.00005 1.92413 A23 1.86746 -0.00000 -0.00000 -0.00010 -0.00010 1.86736 A24 1.89969 0.00000 -0.00006 0.00008 0.00001 1.89970 A25 1.92508 0.00001 0.00006 0.00011 0.00017 1.92525 A26 1.93330 -0.00001 -0.00002 0.00001 -0.00001 1.93330 A27 1.96046 0.00000 0.00008 0.00001 0.00010 1.96056 A28 1.93472 0.00003 0.00015 0.00004 0.00019 1.93491 A29 1.87871 -0.00001 -0.00014 -0.00003 -0.00017 1.87854 A30 1.91345 -0.00003 -0.00012 -0.00009 -0.00021 1.91324 A31 1.89220 0.00001 0.00007 -0.00001 0.00006 1.89225 A32 1.88185 0.00000 -0.00004 0.00008 0.00003 1.88188 A33 1.93627 -0.00002 -0.00013 -0.00005 -0.00018 1.93609 A34 1.91777 0.00001 0.00010 -0.00000 0.00010 1.91787 A35 1.93319 0.00001 0.00007 0.00003 0.00010 1.93330 A36 1.89229 0.00000 -0.00001 0.00000 -0.00000 1.89229 A37 1.89665 -0.00000 -0.00004 -0.00002 -0.00006 1.89659 A38 1.88644 -0.00000 0.00001 0.00004 0.00005 1.88649 A39 1.97975 -0.00000 0.00000 -0.00001 -0.00000 1.97974 A40 2.13659 0.00004 -0.00011 0.00019 0.00008 2.13667 A41 2.16657 -0.00004 0.00011 -0.00018 -0.00008 2.16649 A42 1.93153 -0.00001 0.00005 -0.00005 0.00000 1.93153 A43 2.09942 0.00000 -0.00006 -0.00001 -0.00008 2.09934 A44 2.25213 0.00001 0.00001 0.00006 0.00008 2.25221 A45 1.98704 0.00000 -0.00006 0.00001 -0.00005 1.98698 A46 2.09016 -0.00001 0.00001 -0.00003 -0.00002 2.09014 A47 2.20590 0.00001 0.00006 0.00002 0.00007 2.20597 A48 2.11559 0.00000 -0.00001 0.00002 0.00001 2.11560 A49 2.09830 0.00000 0.00007 -0.00000 0.00006 2.09836 A50 2.06928 -0.00000 -0.00006 -0.00001 -0.00007 2.06922 A51 2.11156 0.00000 0.00002 0.00001 0.00003 2.11159 A52 2.10055 0.00000 0.00007 -0.00001 0.00006 2.10061 A53 2.07101 -0.00000 -0.00009 -0.00000 -0.00009 2.07092 A54 2.09219 0.00001 0.00005 0.00000 0.00005 2.09224 A55 2.09685 0.00000 0.00000 0.00001 0.00001 2.09686 A56 2.09413 -0.00001 -0.00006 -0.00001 -0.00007 2.09406 A57 2.09598 0.00000 0.00003 0.00001 0.00004 2.09602 A58 2.09732 0.00001 0.00005 0.00002 0.00007 2.09739 A59 2.08988 -0.00002 -0.00008 -0.00002 -0.00010 2.08978 A60 2.09224 0.00001 0.00005 0.00002 0.00007 2.09231 A61 2.09392 -0.00001 -0.00003 -0.00002 -0.00004 2.09388 A62 2.09702 -0.00000 -0.00002 -0.00001 -0.00003 2.09699 A63 2.11121 -0.00000 0.00002 -0.00000 0.00002 2.11122 A64 2.08551 0.00001 0.00005 0.00001 0.00006 2.08558 A65 2.08644 -0.00000 -0.00008 -0.00000 -0.00008 2.08636 A66 2.10077 0.00000 0.00001 -0.00003 -0.00002 2.10075 A67 2.14919 -0.00000 -0.00002 0.00000 -0.00002 2.14917 A68 2.03319 0.00000 0.00001 0.00003 0.00003 2.03322 A69 2.09294 -0.00002 -0.00006 -0.00005 -0.00011 2.09283 A70 2.09092 -0.00000 0.00001 -0.00001 -0.00000 2.09091 A71 2.09933 0.00002 0.00005 0.00006 0.00011 2.09944 A72 2.06424 -0.00001 -0.00003 -0.00003 -0.00006 2.06417 A73 2.07144 -0.00002 -0.00007 -0.00003 -0.00010 2.07134 A74 2.14751 0.00003 0.00010 0.00006 0.00016 2.14767 A75 2.05497 -0.00001 -0.00005 -0.00002 -0.00008 2.05490 A76 2.10822 0.00000 0.00005 0.00001 0.00006 2.10828 A77 2.11999 0.00001 0.00000 0.00002 0.00002 2.12001 A78 2.08073 -0.00000 0.00000 -0.00000 0.00000 2.08073 A79 2.11668 0.00001 0.00002 0.00001 0.00003 2.11671 A80 2.08578 -0.00000 -0.00002 -0.00001 -0.00004 2.08574 A81 2.08228 -0.00001 -0.00003 -0.00000 -0.00004 2.08224 A82 2.04388 0.00001 0.00003 0.00002 0.00005 2.04393 A83 2.15703 -0.00000 0.00000 -0.00001 -0.00001 2.15702 A84 3.14127 0.00001 0.00000 0.00001 0.00001 3.14128 A85 3.14209 -0.00001 -0.00023 0.00012 -0.00011 3.14198 D1 -0.00107 0.00000 -0.00010 0.00011 0.00001 -0.00106 D2 3.11615 0.00000 -0.00014 0.00014 0.00000 3.11615 D3 0.00598 -0.00000 0.00005 -0.00013 -0.00008 0.00590 D4 -3.12106 -0.00000 -0.00012 0.00001 -0.00011 -3.12117 D5 1.32343 0.00001 -0.00066 0.00097 0.00032 1.32375 D6 -0.76803 0.00000 -0.00059 0.00094 0.00035 -0.76768 D7 -2.87163 0.00001 -0.00061 0.00100 0.00039 -2.87124 D8 -0.00412 0.00000 0.00005 0.00010 0.00015 -0.00398 D9 -3.13754 0.00000 -0.00039 0.00033 -0.00006 -3.13760 D10 0.00406 -0.00000 -0.00006 -0.00009 -0.00015 0.00391 D11 -3.12642 -0.00000 0.00001 -0.00012 -0.00011 -3.12653 D12 3.13660 -0.00000 0.00043 -0.00034 0.00008 3.13668 D13 0.00613 -0.00001 0.00049 -0.00037 0.00012 0.00625 D14 -1.60832 -0.00001 -0.00108 -0.00065 -0.00172 -1.61005 D15 2.52267 -0.00001 -0.00115 -0.00076 -0.00191 2.52076 D16 0.49426 -0.00001 -0.00114 -0.00076 -0.00191 0.49235 D17 1.54327 -0.00001 -0.00161 -0.00037 -0.00198 1.54129 D18 -0.60892 -0.00001 -0.00169 -0.00048 -0.00217 -0.61108 D19 -2.63734 -0.00001 -0.00168 -0.00048 -0.00216 -2.63950 D20 0.00300 -0.00000 -0.00002 -0.00009 -0.00010 0.00289 D21 3.13742 -0.00000 -0.00006 -0.00003 -0.00009 3.13733 D22 -0.00067 -0.00000 -0.00002 0.00003 0.00002 -0.00065 D23 -3.13496 0.00000 0.00003 -0.00003 0.00000 -3.13496 D24 -0.00207 0.00000 0.00004 0.00004 0.00008 -0.00199 D25 3.12798 0.00000 -0.00002 0.00007 0.00005 3.12802 D26 -0.00417 -0.00000 0.00012 -0.00006 0.00007 -0.00411 D27 -3.12090 -0.00000 0.00017 -0.00010 0.00007 -3.12084 D28 0.00903 -0.00000 -0.00008 -0.00004 -0.00013 0.00890 D29 3.13698 0.00000 0.00016 -0.00006 0.00010 3.13708 D30 0.96053 -0.00000 -0.00057 -0.00012 -0.00068 0.95985 D31 3.06683 0.00000 -0.00055 -0.00014 -0.00069 3.06614 D32 -1.09195 0.00000 -0.00058 -0.00001 -0.00058 -1.09253 D33 3.09197 -0.00000 -0.00051 -0.00001 -0.00052 3.09145 D34 -1.08491 0.00000 -0.00049 -0.00004 -0.00053 -1.08544 D35 1.03949 0.00000 -0.00052 0.00010 -0.00042 1.03907 D36 -1.11277 0.00000 -0.00041 -0.00002 -0.00043 -1.11320 D37 0.99353 0.00000 -0.00039 -0.00005 -0.00044 0.99309 D38 3.11793 0.00000 -0.00041 0.00008 -0.00033 3.11760 D39 -1.09328 0.00001 -0.00012 0.00005 -0.00008 -1.09335 D40 1.05401 -0.00001 -0.00011 -0.00003 -0.00014 1.05387 D41 3.10823 0.00000 -0.00017 0.00007 -0.00010 3.10813 D42 3.08970 0.00001 -0.00007 0.00011 0.00004 3.08974 D43 -1.04620 -0.00000 -0.00006 0.00003 -0.00003 -1.04622 D44 1.00802 0.00001 -0.00011 0.00013 0.00002 1.00804 D45 0.97031 -0.00000 -0.00009 -0.00008 -0.00018 0.97013 D46 3.11760 -0.00001 -0.00008 -0.00016 -0.00024 3.11736 D47 -1.11137 -0.00000 -0.00013 -0.00006 -0.00020 -1.11157 D48 -0.01700 0.00000 -0.00017 0.00041 0.00024 -0.01676 D49 3.13438 0.00000 -0.00026 0.00039 0.00013 3.13451 D50 2.06411 -0.00000 -0.00019 0.00032 0.00013 2.06423 D51 -1.06770 -0.00000 -0.00028 0.00029 0.00001 -1.06768 D52 -2.11471 0.00000 -0.00024 0.00050 0.00025 -2.11446 D53 1.03667 0.00000 -0.00033 0.00047 0.00014 1.03681 D54 1.03434 0.00001 -0.00028 0.00006 -0.00022 1.03412 D55 3.12659 0.00000 -0.00031 0.00003 -0.00027 3.12631 D56 -1.07356 0.00001 -0.00018 0.00010 -0.00009 -1.07365 D57 -1.12486 -0.00001 -0.00044 0.00006 -0.00038 -1.12524 D58 0.96739 -0.00001 -0.00047 0.00004 -0.00043 0.96696 D59 3.05042 -0.00000 -0.00034 0.00010 -0.00024 3.05018 D60 3.10812 -0.00000 -0.00036 0.00003 -0.00033 3.10778 D61 -1.08282 -0.00001 -0.00039 0.00000 -0.00039 -1.08321 D62 1.00021 0.00000 -0.00026 0.00007 -0.00020 1.00001 D63 2.32430 -0.00000 0.00102 -0.00079 0.00024 2.32454 D64 -0.84431 -0.00000 0.00098 -0.00074 0.00023 -0.84408 D65 -1.78466 -0.00000 0.00115 -0.00081 0.00034 -1.78432 D66 1.32991 -0.00000 0.00110 -0.00076 0.00034 1.33024 D67 0.27201 -0.00000 0.00114 -0.00082 0.00031 0.27232 D68 -2.89661 -0.00000 0.00109 -0.00078 0.00031 -2.89630 D69 -0.00964 0.00000 0.00001 0.00013 0.00013 -0.00951 D70 -3.13651 0.00000 -0.00026 0.00014 -0.00011 -3.13663 D71 3.11578 -0.00000 0.00019 -0.00002 0.00017 3.11594 D72 -0.01110 -0.00000 -0.00007 -0.00001 -0.00008 -0.01118 D73 2.94094 0.00000 0.00159 0.00026 0.00185 2.94280 D74 -0.20396 0.00000 0.00164 0.00028 0.00193 -0.20203 D75 -0.21615 0.00000 0.00187 0.00025 0.00211 -0.21404 D76 2.92213 0.00001 0.00192 0.00027 0.00219 2.92431 D77 3.13185 0.00000 0.00020 -0.00002 0.00018 3.13203 D78 -0.02122 0.00000 0.00019 0.00002 0.00021 -0.02101 D79 -0.00648 -0.00000 0.00015 -0.00004 0.00010 -0.00638 D80 3.12363 -0.00000 0.00014 -0.00000 0.00014 3.12377 D81 -3.13340 -0.00000 -0.00019 0.00002 -0.00018 -3.13358 D82 0.00092 -0.00000 -0.00017 0.00001 -0.00017 0.00075 D83 0.00497 -0.00000 -0.00014 0.00003 -0.00011 0.00487 D84 3.13928 0.00000 -0.00012 0.00003 -0.00009 3.13919 D85 0.00391 0.00000 -0.00007 0.00003 -0.00004 0.00387 D86 3.13905 0.00000 -0.00002 0.00003 0.00001 3.13905 D87 -3.12639 0.00000 -0.00006 -0.00001 -0.00007 -3.12646 D88 0.00875 0.00000 -0.00002 -0.00001 -0.00003 0.00872 D89 3.14014 0.00000 0.00003 -0.00003 -0.00000 3.14014 D90 0.00027 0.00000 -0.00002 -0.00001 -0.00003 0.00024 D91 0.00500 0.00000 -0.00001 -0.00003 -0.00005 0.00495 D92 -3.13488 -0.00000 -0.00006 -0.00001 -0.00007 -3.13495 D93 3.14156 -0.00000 -0.00003 0.00002 -0.00000 3.14156 D94 0.00229 -0.00000 -0.00005 -0.00000 -0.00005 0.00224 D95 -0.00175 -0.00000 0.00003 -0.00000 0.00003 -0.00173 D96 -3.14102 -0.00000 0.00001 -0.00003 -0.00002 -3.14105 D97 -0.00092 0.00000 0.00006 -0.00001 0.00004 -0.00088 D98 -3.13523 0.00000 0.00003 -0.00000 0.00003 -3.13520 D99 3.13834 0.00000 0.00008 0.00001 0.00009 3.13843 D100 0.00404 0.00000 0.00005 0.00002 0.00008 0.00411 D101 -3.13314 -0.00000 -0.00007 -0.00002 -0.00009 -3.13323 D102 0.01118 -0.00000 -0.00013 -0.00007 -0.00020 0.01098 D103 -0.00071 0.00000 0.00001 0.00000 0.00001 -0.00069 D104 -3.13957 -0.00000 -0.00005 -0.00005 -0.00010 -3.13967 D105 -0.00649 0.00000 0.00004 0.00008 0.00012 -0.00637 D106 3.13453 0.00000 0.00007 0.00003 0.00010 3.13463 D107 -3.13864 0.00000 -0.00004 0.00005 0.00001 -3.13863 D108 0.00237 -0.00000 -0.00002 0.00001 -0.00001 0.00236 D109 3.14062 -0.00000 0.00000 -0.00002 -0.00002 3.14060 D110 -0.00120 0.00000 0.00001 0.00000 0.00001 -0.00118 D111 -0.00372 0.00000 0.00006 0.00002 0.00009 -0.00363 D112 3.13765 0.00000 0.00007 0.00005 0.00012 3.13778 D113 -3.14032 -0.00000 -0.00001 0.00001 -0.00001 -3.14033 D114 0.00111 0.00000 0.00001 0.00003 0.00004 0.00115 D115 0.00149 -0.00000 -0.00002 -0.00002 -0.00004 0.00145 D116 -3.14026 -0.00000 0.00000 0.00000 0.00000 -3.14026 D117 0.00013 0.00000 0.00001 0.00003 0.00004 0.00017 D118 -3.14101 0.00000 0.00006 0.00001 0.00007 -3.14094 D119 -3.14130 -0.00000 -0.00001 0.00001 -0.00000 -3.14131 D120 0.00075 0.00000 0.00003 -0.00001 0.00002 0.00077 D121 3.13892 -0.00000 0.00003 -0.00007 -0.00004 3.13888 D122 -0.00211 -0.00000 0.00001 -0.00002 -0.00002 -0.00213 D123 -0.00312 -0.00000 -0.00001 -0.00005 -0.00006 -0.00319 D124 3.13903 -0.00000 -0.00003 -0.00001 -0.00004 3.13899 Item Value Threshold Converged? Maximum Force 0.000057 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.009120 0.001800 NO RMS Displacement 0.001653 0.001200 NO Predicted change in Energy=-1.630779D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.935635 8.077415 6.765600 2 9 0 -1.990169 10.803717 2.726105 3 9 0 2.429188 9.270546 -0.052660 4 8 0 1.111285 8.451523 4.495401 5 7 0 1.109995 11.301144 5.051218 6 7 0 2.130794 11.112134 5.930695 7 7 0 2.618748 12.803124 4.513296 8 7 0 -0.482263 7.376157 6.522454 9 7 0 3.724963 4.030115 11.956391 10 6 0 3.007408 12.031693 5.566336 11 6 0 1.422988 12.315330 4.219375 12 6 0 -0.093718 10.482049 5.100356 13 6 0 -0.038009 9.219951 4.181475 14 6 0 -1.342839 8.366997 4.408819 15 6 0 -1.405781 7.134310 3.483856 16 6 0 -1.453260 7.926249 5.849670 17 6 0 -2.152883 7.345436 8.116348 18 6 0 -0.850098 7.042018 7.814782 19 6 0 2.954395 4.539672 11.260004 20 6 0 0.129097 6.404179 8.711995 21 6 0 -0.124756 6.266808 10.087267 22 6 0 0.794699 5.656027 10.924880 23 6 0 2.002599 5.168435 10.400531 24 6 0 2.271020 5.303290 9.030482 25 6 0 1.342210 5.915012 8.201149 26 6 0 0.089631 9.636959 2.711982 27 6 0 1.211872 9.262521 1.965628 28 6 0 1.322144 9.652609 0.642219 29 6 0 0.361111 10.410526 -0.003938 30 6 0 -0.761928 10.791627 0.725438 31 6 0 -0.871488 10.403081 2.049786 32 1 0 3.950217 12.153673 6.077932 33 1 0 0.764500 12.664758 3.439832 34 1 0 0.925926 7.980480 5.330240 35 1 0 -2.198294 9.006854 4.188933 36 1 0 -2.695730 7.173533 9.031698 37 1 0 -1.043256 6.648221 10.514846 38 1 0 0.586108 5.559570 11.982840 39 1 0 3.201026 4.928219 8.622006 40 1 0 1.552247 6.010753 7.144586 41 1 0 1.987906 8.667630 2.424764 42 1 0 0.484197 10.694202 -1.040951 43 1 0 -1.548922 11.384179 0.276867 44 1 0 -0.944525 11.108378 4.836036 45 1 0 -0.208731 10.168427 6.136231 46 1 0 -0.547338 6.480959 3.646298 47 1 0 -2.315394 6.565175 3.685024 48 1 0 -1.420614 7.437345 2.435840 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.964287 0.000000 3 F 8.757486 5.440851 0.000000 4 O 4.655247 4.275773 4.805468 0.000000 5 N 5.449647 3.906994 5.649174 2.903321 0.000000 6 N 5.964503 5.229422 6.267457 3.190348 1.360601 7 N 7.632586 5.332335 5.776071 4.605344 2.195823 8 N 2.563186 5.332375 7.436221 2.793699 4.483898 9 N 9.364214 12.796194 13.166565 9.057954 10.362785 10 C 7.238391 5.877977 6.287399 4.190442 2.097433 11 C 6.590962 4.020506 5.341670 3.886174 1.348518 12 C 4.078210 3.055661 5.863989 2.437424 1.456796 13 C 4.047138 2.904711 4.900767 1.417712 2.530955 14 C 2.859244 3.031199 5.911801 2.457105 3.877924 15 C 3.741624 3.792129 5.637148 3.015608 5.113537 16 C 1.749062 4.280742 7.191525 2.947346 4.312508 17 C 1.724243 6.406318 9.562119 4.998948 5.974029 18 C 2.553879 6.429990 8.810034 4.105121 5.442371 19 C 8.210223 11.683939 12.273280 8.028668 9.363138 20 C 3.997594 7.725160 9.503981 4.789152 6.192230 21 C 4.713047 8.845904 10.879485 6.129417 7.227098 22 C 6.089181 10.073436 11.672304 7.018065 8.152709 23 C 6.786829 10.324506 11.237371 6.814960 8.186697 24 C 6.319393 9.389228 9.913002 5.641217 7.290870 25 C 5.003673 8.061036 8.975885 4.496642 6.243910 26 C 5.293036 2.384762 3.640197 2.372681 3.046749 27 C 6.453374 3.634100 2.356991 2.658493 3.699626 28 C 7.622711 4.079099 1.361754 4.041544 4.711895 29 C 7.882803 3.624396 2.361963 4.964323 5.187353 30 C 6.969613 2.347635 3.619716 4.816392 4.740895 31 C 5.648746 1.367247 4.073987 3.704186 3.706938 32 H 8.031422 6.953080 6.943350 4.926445 3.138122 33 H 6.767233 3.400159 5.146781 4.357273 2.139012 34 H 4.120838 4.822426 5.735825 0.976318 3.337446 35 H 2.836678 2.326349 6.282852 3.369811 4.117290 36 H 2.451481 7.310031 10.638976 6.058433 6.882219 37 H 4.436276 8.878586 11.428327 6.642866 7.492491 38 H 6.779514 10.946480 12.728769 8.043691 9.015959 39 H 7.142989 9.809772 9.731463 5.814599 7.598494 40 H 4.955382 7.419177 7.949568 3.629048 5.706664 41 H 6.590332 4.525346 2.587638 2.258916 3.821569 42 H 8.915440 4.508347 2.605092 6.006166 6.154228 43 H 7.413590 2.555465 4.516790 5.785603 5.465452 44 H 4.107855 2.374447 6.217629 3.376575 2.074733 45 H 3.493486 3.899496 6.787280 2.717080 2.049228 46 H 4.240599 4.649166 5.506704 2.712034 5.287224 47 H 3.487337 4.357814 6.618185 3.994640 6.002432 48 H 4.631609 3.426530 4.937027 3.417727 5.307837 6 7 8 9 10 6 N 0.000000 7 N 2.259771 0.000000 8 N 4.597365 6.565436 0.000000 9 N 9.434266 11.558073 7.643586 0.000000 10 C 1.321665 1.362004 5.896268 10.265132 0.000000 11 C 2.208458 1.324453 5.773178 11.567423 2.098843 12 C 2.456608 3.617941 3.438008 10.159477 3.497930 13 C 3.368061 4.472985 3.012826 10.076887 4.370160 14 C 4.681668 5.948471 2.487933 10.072586 5.804696 15 C 5.858111 7.027947 3.185036 10.379999 6.913560 16 C 4.796027 6.492385 1.303102 8.904262 6.068979 17 C 6.108599 8.095480 2.309202 7.764428 7.422410 18 C 5.385290 7.491531 1.384580 6.866998 6.695724 19 C 8.501595 10.673115 6.503895 1.156881 9.410157 20 C 5.822994 8.048225 2.472365 5.393749 7.060366 21 C 6.770656 9.017727 3.750514 4.828742 7.967633 22 C 7.516391 9.773257 4.896001 3.506287 8.617377 23 C 7.437972 9.660624 5.107647 2.585151 8.454785 24 C 6.585667 8.762043 4.262341 3.506545 7.603551 25 C 5.725985 7.916811 2.877787 4.830340 6.865050 26 C 4.086882 4.434610 4.467436 11.406639 4.732390 27 C 4.470709 4.583207 5.214703 11.554611 4.884400 28 C 5.545458 5.156759 6.558604 12.860655 5.722507 29 C 6.232487 5.588099 7.246549 13.966911 6.376442 30 C 5.963663 5.461041 6.734170 13.855848 6.259389 31 C 4.957612 4.900086 5.414659 12.644480 5.483096 32 H 2.101614 2.154688 6.532162 10.029915 1.079583 33 H 3.237560 2.147023 6.247101 12.484116 3.154905 34 H 3.408740 5.175996 1.941540 8.206452 4.560771 35 H 5.119272 6.141724 3.324042 10.962951 6.176263 36 H 6.958745 8.963924 3.352133 7.724001 8.254468 37 H 7.142518 9.344074 4.096804 5.627471 8.359271 38 H 8.357361 10.601641 5.852967 3.491753 9.429878 39 H 6.828569 8.901386 4.895624 3.492739 7.735241 40 H 5.275636 7.361889 2.527965 5.638890 6.392189 41 H 4.276396 4.675707 4.955875 10.741313 4.714422 42 H 7.175639 6.312965 8.315562 14.961400 7.198036 43 H 6.751303 6.109846 7.497291 14.775229 7.011269 44 H 3.264335 3.958945 4.121549 11.072731 4.123545 45 H 2.531048 4.191680 2.832095 9.328831 3.760331 46 H 5.817099 7.123591 3.012954 9.660064 6.865378 47 H 6.744366 7.996487 3.474058 10.551206 7.858396 48 H 6.191170 7.030210 4.193407 11.345795 7.107420 11 12 13 14 15 11 C 0.000000 12 C 2.537211 0.000000 13 C 3.423057 1.562158 0.000000 14 C 4.824419 2.551857 1.575372 0.000000 15 C 5.948604 3.942327 2.589859 1.542412 0.000000 16 C 5.494970 2.990308 2.541550 1.510795 2.495295 17 C 7.257623 4.814012 4.844556 3.930080 4.697097 18 C 6.775078 4.446800 4.313212 3.687675 4.367404 19 C 10.600780 9.085379 8.998060 8.947256 9.285029 20 C 7.536544 5.451845 5.336863 4.953440 5.497488 21 C 8.568097 6.529817 6.603557 6.175702 6.782228 22 C 9.471265 7.616092 7.672579 7.374108 7.899131 23 C 9.466823 7.792361 7.697761 7.571219 7.957519 24 C 8.546029 6.917906 6.647159 6.618614 6.901924 25 C 7.538244 5.703914 5.383810 5.253902 5.593835 26 C 3.350186 2.540103 1.532839 2.558130 3.015841 27 C 3.800472 3.608093 2.544405 3.646601 3.699515 28 C 4.460527 4.750539 3.816221 4.789803 4.675287 29 C 4.753129 5.125017 4.369719 5.152852 5.101001 30 C 4.393533 4.436469 3.865025 4.447874 4.625947 31 C 3.691671 3.149150 2.576545 3.151642 3.609279 32 H 3.141219 4.483681 5.301814 6.718728 7.785240 33 H 1.078607 2.873690 3.613966 4.883704 5.941204 34 H 4.502445 2.711156 1.945539 2.479054 3.092248 35 H 4.905163 2.726928 2.170782 1.090674 2.152123 36 H 8.158454 5.759531 5.897115 4.962427 5.695969 37 H 8.822213 6.701983 6.909118 6.350395 7.057091 38 H 10.325311 8.488908 8.639977 8.304714 8.870184 39 H 8.781457 7.355432 6.973423 7.086808 7.245004 40 H 6.951349 5.184647 4.648429 4.627940 4.838724 41 H 4.104325 3.845006 2.737777 3.888537 3.871674 42 H 5.583943 6.172086 5.451591 6.201124 6.059598 43 H 5.024208 5.118350 4.713036 5.120438 5.326036 44 H 2.728025 1.089048 2.194625 2.802916 4.223075 45 H 3.308479 1.088404 2.179409 2.741405 4.204033 46 H 6.184698 4.281212 2.836883 2.184353 1.090953 47 H 6.879340 4.720267 3.532815 2.171706 1.091687 48 H 5.921301 4.257995 2.852459 2.182418 1.091049 16 17 18 19 20 16 C 0.000000 17 C 2.442262 0.000000 18 C 2.237707 1.371224 0.000000 19 C 7.756807 6.621117 5.710120 0.000000 20 C 3.607417 2.539329 1.473313 4.236868 0.000000 21 C 4.740875 3.026758 2.508239 3.720146 1.405235 22 C 5.997081 4.407969 3.781407 2.454149 2.428913 23 C 6.344985 5.217744 4.281856 1.428270 2.808599 24 C 5.555875 4.957512 3.773921 2.453749 2.429244 25 C 4.170034 3.777430 2.495122 3.721196 1.404240 26 C 3.892573 6.283877 5.801325 10.356539 6.815613 27 C 4.896360 7.268298 6.587485 10.570106 7.406483 28 C 6.148230 8.559291 7.935961 11.897216 8.780487 29 C 6.612738 9.036259 8.599201 12.964122 9.595423 30 C 5.911521 8.272638 8.020358 12.801371 9.155803 31 C 4.572994 6.913345 6.673259 11.569144 7.834374 32 H 6.864459 8.032566 7.224174 9.263830 7.388906 33 H 5.760143 7.660033 7.304951 11.487722 8.209402 34 H 2.435831 4.200564 3.194983 7.149542 3.815223 35 H 2.116797 4.264617 4.338778 9.823746 5.713909 36 H 3.497945 1.078007 2.214619 6.620158 2.945125 37 H 4.854414 2.733163 2.735459 4.580661 2.164311 38 H 6.883021 5.063709 4.651134 2.677961 3.408908 39 H 6.191640 5.896013 4.640190 2.677841 3.409297 40 H 3.791966 4.056315 2.698876 4.589855 2.153349 41 H 4.911339 7.161596 6.304694 9.799776 6.935968 42 H 7.674370 10.100720 9.671752 13.974750 10.660692 43 H 6.559159 8.839326 8.727135 13.702426 9.938186 44 H 3.378196 5.136176 5.041540 9.980825 6.189121 45 H 2.580375 3.958519 3.606012 8.242652 4.573648 46 H 2.786468 4.827675 4.216955 8.602283 5.111237 47 H 2.698423 4.502427 4.407876 9.447416 5.592128 48 H 3.448815 5.728249 5.423540 10.266601 6.546690 21 22 23 24 25 21 C 0.000000 22 C 1.385657 0.000000 23 C 2.414580 1.404176 0.000000 24 C 2.790144 2.427487 1.402594 0.000000 25 C 2.415199 2.790260 2.414699 1.387331 0.000000 26 C 8.111640 9.154050 9.096204 7.966341 6.749281 27 C 8.759104 9.666904 9.409271 8.167587 7.078456 28 C 10.137362 11.044636 10.760831 9.496310 8.432524 29 C 10.919656 11.926119 11.765499 10.552363 9.407213 30 C 10.417477 11.525020 11.526939 10.406459 9.170334 31 C 9.070142 10.201863 10.266297 9.198552 7.929848 32 H 8.205812 8.698828 8.442253 7.646241 7.087358 33 H 9.268923 10.254226 10.304323 9.365692 8.280275 34 H 5.164292 6.059727 5.897005 4.761136 3.561119 35 H 6.826255 8.096853 8.424067 7.558555 6.180011 36 H 2.923403 4.250889 5.288518 5.307205 4.310295 37 H 1.082563 2.128533 3.388224 3.872545 3.403121 38 H 2.144460 1.082633 2.159430 3.408963 3.872882 39 H 3.872936 3.409303 2.158028 1.082793 2.146178 40 H 3.396656 3.871735 3.393154 2.138631 1.081484 41 H 8.303086 9.096453 8.709617 7.418520 6.431209 42 H 11.992076 12.986945 12.796373 11.562372 10.439984 43 H 11.156150 12.316025 12.399087 11.322321 10.053093 44 H 7.189454 8.356259 8.656331 7.850616 6.597287 45 H 5.553411 6.655809 6.933553 6.180245 4.976027 46 H 6.458368 7.447103 7.337886 6.190274 4.963604 47 H 6.773230 7.931882 8.105183 7.155521 5.847749 48 H 7.848168 8.952346 8.961174 7.853131 6.571871 26 27 28 29 30 26 C 0.000000 27 C 1.398812 0.000000 28 C 2.408994 1.384102 0.000000 29 C 2.836958 2.433290 1.384031 0.000000 30 C 2.450463 2.787853 2.376477 1.392280 0.000000 31 C 1.396136 2.376626 2.712282 2.395232 1.384510 32 H 5.706803 5.724364 6.535218 7.273884 7.260075 33 H 3.186343 3.734787 4.148572 4.135678 3.634080 34 H 3.209141 3.611926 4.993050 5.888769 5.652929 35 H 2.795177 4.078932 5.038816 5.108915 4.152633 36 H 7.332497 8.340418 9.626655 10.072989 9.264132 37 H 8.432122 9.220049 10.587268 11.259308 10.633884 38 H 10.140039 10.698036 12.079090 12.933107 12.486822 39 H 8.171988 8.188423 9.461874 10.607908 10.603789 40 H 5.910718 6.124660 7.456329 8.478102 8.331724 41 H 2.150708 1.080246 2.142637 3.403344 3.867902 42 H 3.918923 3.408627 2.149449 1.082136 2.163897 43 H 3.415761 3.869798 3.372661 2.162193 1.082448 44 H 2.783192 4.036890 4.984491 5.061326 4.126825 45 H 3.478068 4.498078 5.726588 6.171305 5.474585 46 H 3.352463 3.695478 4.751717 5.439761 5.211461 47 H 4.020798 4.761682 5.658851 5.963124 5.388442 48 H 2.682423 3.237646 3.955653 4.238734 3.822375 31 32 33 34 35 31 C 0.000000 32 H 6.522222 0.000000 33 H 3.118312 4.167682 0.000000 34 H 4.456577 5.207775 5.053925 0.000000 35 H 2.878510 7.160655 4.766504 3.480916 0.000000 36 H 7.906007 8.814485 8.567129 5.241025 5.202007 37 H 9.262059 8.656269 9.461634 5.703747 6.849412 38 H 11.146738 9.469286 11.112988 7.087550 8.965581 39 H 9.473835 7.696804 9.625259 5.032703 8.089502 40 H 7.150107 6.680081 7.656469 2.750264 5.637292 41 H 3.365789 5.417453 4.301641 3.168875 4.555397 42 H 3.387519 8.051202 4.902966 6.939127 6.115112 43 H 2.136519 8.030256 4.122639 6.576217 4.623594 44 H 2.875060 5.156884 2.700457 3.677848 2.531221 45 H 4.146486 4.608845 3.801238 2.593102 3.016552 46 H 4.246994 7.636788 6.324785 2.693461 3.065983 47 H 4.414566 8.730133 6.837454 3.900767 2.495883 48 H 3.040751 8.022121 5.754004 3.765475 2.478201 36 37 38 39 40 36 H 0.000000 37 H 2.281744 0.000000 38 H 4.699423 2.448467 0.000000 39 H 6.323054 4.955318 4.304836 0.000000 40 H 4.791509 4.301355 4.954361 2.464370 0.000000 41 H 8.235311 8.872169 10.147999 7.338981 5.433738 42 H 11.133971 12.338539 13.999785 11.575856 9.490967 43 H 9.782217 11.291644 13.248179 11.570772 9.255081 44 H 6.012762 7.221609 9.176542 8.349463 6.127728 45 H 4.851628 5.679838 7.487067 6.727949 4.626454 46 H 5.839331 6.888459 8.463546 6.420195 4.106991 47 H 5.394597 6.947785 8.847808 7.581840 5.218679 48 H 6.723158 8.126221 9.934696 8.119354 5.748509 41 42 43 44 45 41 H 0.000000 42 H 4.287111 0.000000 43 H 4.949976 2.519184 0.000000 44 H 4.513384 6.062323 4.607318 0.000000 45 H 4.566464 7.229697 6.132398 1.765052 0.000000 46 H 3.563865 6.386374 6.033059 4.794396 4.462269 47 H 4.952471 6.871784 5.951959 4.883114 4.840442 48 H 3.623774 5.130643 4.500570 4.411812 4.756087 46 47 48 46 H 0.000000 47 H 1.770484 0.000000 48 H 1.772708 1.766854 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): 0.2256813 0.0705648 0.0648306 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 3100.7223477375 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-74903.chk" B after Tr= -0.001555 -0.000268 0.000530 Rot= 1.000000 0.000014 -0.000028 0.000030 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 251. Iteration 1 A*A^-1 deviation from orthogonality is 2.43D-15 for 1444 989. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 251. Iteration 1 A^-1*A deviation from orthogonality is 1.83D-15 for 2940 1531. Error on total polarization charges = 0.02224 SCF Done: E(RB3LYP) = -1795.82702269 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 0.000023125 0.000002214 -0.000008833 2 9 -0.000001741 0.000001553 0.000004657 3 9 -0.000005125 0.000000449 0.000001496 4 8 -0.000002320 0.000005499 0.000026478 5 7 -0.000003099 -0.000025188 -0.000018331 6 7 -0.000017819 0.000008019 0.000010453 7 7 0.000001442 -0.000017028 0.000017676 8 7 0.000026037 -0.000025429 0.000004932 9 7 0.000003963 -0.000005463 -0.000003083 10 6 0.000026369 0.000019181 -0.000018316 11 6 -0.000007066 0.000008914 -0.000000964 12 6 0.000010062 0.000022435 0.000002075 13 6 -0.000004811 -0.000010647 0.000010482 14 6 0.000016974 0.000007677 -0.000003900 15 6 0.000000485 -0.000003772 -0.000003378 16 6 -0.000067178 0.000022417 0.000012098 17 6 0.000002401 -0.000004885 0.000016693 18 6 -0.000004504 0.000012070 -0.000015994 19 6 -0.000009872 0.000002932 -0.000000764 20 6 0.000001458 -0.000000742 0.000000767 21 6 0.000002776 -0.000003062 0.000009943 22 6 -0.000010816 0.000003525 0.000003689 23 6 0.000011381 -0.000005637 -0.000009955 24 6 -0.000000047 -0.000002495 -0.000000395 25 6 0.000004054 -0.000002153 -0.000004909 26 6 0.000010228 -0.000001443 -0.000014378 27 6 -0.000005943 -0.000001998 0.000008713 28 6 -0.000000845 0.000005520 -0.000017723 29 6 0.000001514 -0.000002377 0.000006301 30 6 -0.000005957 0.000001943 0.000008618 31 6 0.000000324 0.000007202 -0.000011651 32 1 0.000002003 -0.000006321 0.000002670 33 1 0.000004053 -0.000004254 -0.000001970 34 1 0.000004609 -0.000001789 -0.000015212 35 1 -0.000003720 -0.000008379 -0.000000410 36 1 -0.000001698 0.000001105 -0.000000354 37 1 0.000001244 -0.000000261 -0.000000126 38 1 -0.000000180 -0.000000972 -0.000000341 39 1 0.000000314 -0.000002386 -0.000003443 40 1 -0.000000404 0.000000035 -0.000001234 41 1 -0.000003218 0.000001124 0.000000740 42 1 0.000000721 0.000000211 -0.000000801 43 1 -0.000000255 0.000001782 0.000001328 44 1 -0.000000369 -0.000002715 0.000009729 45 1 0.000005268 -0.000005824 -0.000004494 46 1 -0.000003314 0.000001836 -0.000000623 47 1 -0.000000041 0.000005504 0.000002389 48 1 -0.000000465 0.000002075 -0.000000350 ------------------------------------------------------------------- Cartesian Forces: Max 0.000067178 RMS 0.000010564 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000026605 RMS 0.000005096 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= -1.76D-07 DEPred=-1.63D-07 R= 1.08D+00 Trust test= 1.08D+00 RLast= 6.78D-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 --- 0.00130 0.00206 0.00233 0.00367 0.00616 Eigenvalues --- 0.00785 0.00849 0.01246 0.01515 0.01590 Eigenvalues --- 0.01762 0.01838 0.01918 0.02041 0.02055 Eigenvalues --- 0.02113 0.02123 0.02146 0.02157 0.02158 Eigenvalues --- 0.02163 0.02188 0.02194 0.02201 0.02228 Eigenvalues --- 0.02236 0.02240 0.02260 0.02274 0.02285 Eigenvalues --- 0.02357 0.02416 0.02482 0.02510 0.02714 Eigenvalues --- 0.03641 0.04338 0.04455 0.04871 0.05074 Eigenvalues --- 0.05393 0.05470 0.05593 0.05846 0.06016 Eigenvalues --- 0.06897 0.08062 0.08569 0.09742 0.12833 Eigenvalues --- 0.15463 0.15732 0.15937 0.15995 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16003 0.16006 Eigenvalues --- 0.16021 0.16124 0.16179 0.16941 0.17536 Eigenvalues --- 0.18160 0.19316 0.20520 0.21979 0.22056 Eigenvalues --- 0.22378 0.22843 0.22949 0.23526 0.23708 Eigenvalues --- 0.24215 0.24343 0.24694 0.24916 0.24976 Eigenvalues --- 0.25027 0.25203 0.25241 0.25708 0.26209 Eigenvalues --- 0.27092 0.27322 0.28235 0.28594 0.29329 Eigenvalues --- 0.30209 0.32111 0.34020 0.34581 0.34716 Eigenvalues --- 0.34771 0.34832 0.35068 0.35232 0.35504 Eigenvalues --- 0.35634 0.35651 0.35666 0.35689 0.35765 Eigenvalues --- 0.35793 0.35952 0.36152 0.36245 0.36732 Eigenvalues --- 0.37155 0.37708 0.41277 0.41461 0.42143 Eigenvalues --- 0.42287 0.42834 0.43829 0.45190 0.45868 Eigenvalues --- 0.46317 0.46405 0.46665 0.46949 0.47205 Eigenvalues --- 0.47677 0.48253 0.48811 0.49360 0.50730 Eigenvalues --- 0.51365 0.51923 0.53089 0.54263 0.59386 Eigenvalues --- 0.63810 0.65150 1.31525 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-1.02765517D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. RFO-DIIS uses 6 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.91108 -0.90225 -0.25791 0.17368 0.23676 RFO-DIIS coefs: -0.16136 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00090098 RMS(Int)= 0.00000033 Iteration 2 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30525 -0.00002 -0.00015 0.00002 -0.00013 3.30511 R2 3.25835 0.00001 0.00002 -0.00000 0.00002 3.25837 R3 2.58372 0.00000 -0.00003 0.00002 -0.00001 2.58372 R4 2.57334 -0.00000 0.00016 -0.00011 0.00006 2.57340 R5 2.67909 0.00000 0.00004 -0.00000 0.00004 2.67913 R6 1.84497 -0.00001 -0.00000 -0.00002 -0.00002 1.84495 R7 2.57116 0.00000 0.00004 -0.00002 0.00001 2.57118 R8 2.54833 0.00000 -0.00007 0.00005 -0.00002 2.54830 R9 2.75295 -0.00001 -0.00003 -0.00001 -0.00004 2.75291 R10 2.49758 0.00001 0.00006 -0.00001 0.00004 2.49763 R11 2.57381 -0.00001 -0.00010 0.00003 -0.00007 2.57374 R12 2.50285 0.00001 0.00008 -0.00004 0.00003 2.50289 R13 2.46251 0.00002 0.00004 0.00000 0.00004 2.46255 R14 2.61648 -0.00001 0.00002 -0.00003 -0.00001 2.61647 R15 2.18619 0.00000 -0.00003 0.00002 -0.00001 2.18618 R16 2.04012 0.00000 0.00001 -0.00001 0.00001 2.04012 R17 2.03827 -0.00000 0.00000 -0.00000 -0.00000 2.03827 R18 2.95205 0.00000 -0.00001 -0.00000 -0.00001 2.95204 R19 2.05800 -0.00000 0.00002 -0.00001 0.00000 2.05801 R20 2.05679 -0.00000 0.00001 -0.00001 -0.00000 2.05678 R21 2.97702 0.00000 -0.00025 0.00014 -0.00011 2.97691 R22 2.89665 0.00002 0.00004 0.00004 0.00008 2.89673 R23 2.91474 0.00000 0.00004 -0.00002 0.00003 2.91476 R24 2.85499 0.00001 0.00006 -0.00003 0.00003 2.85502 R25 2.06108 -0.00000 0.00003 -0.00002 0.00001 2.06108 R26 2.06160 -0.00000 0.00002 -0.00002 0.00000 2.06160 R27 2.06299 -0.00000 -0.00002 0.00001 -0.00001 2.06298 R28 2.06178 0.00000 0.00001 -0.00000 0.00000 2.06179 R29 2.59124 0.00000 0.00001 0.00000 0.00001 2.59125 R30 2.03714 0.00000 0.00000 -0.00000 -0.00000 2.03714 R31 2.78416 0.00000 -0.00002 0.00002 -0.00000 2.78416 R32 2.69904 -0.00001 0.00003 -0.00002 0.00000 2.69904 R33 2.65551 0.00001 0.00000 0.00001 0.00001 2.65552 R34 2.65363 0.00000 -0.00003 0.00003 -0.00001 2.65362 R35 2.61851 -0.00001 -0.00002 -0.00001 -0.00003 2.61849 R36 2.04575 -0.00000 -0.00000 0.00000 0.00000 2.04575 R37 2.65351 0.00001 -0.00000 0.00002 0.00002 2.65353 R38 2.04588 0.00000 0.00001 -0.00001 0.00001 2.04589 R39 2.65052 0.00000 -0.00002 0.00001 -0.00002 2.65050 R40 2.62168 -0.00000 0.00001 -0.00001 0.00000 2.62168 R41 2.04618 0.00000 0.00001 -0.00000 0.00001 2.04619 R42 2.04371 0.00000 -0.00000 0.00000 0.00000 2.04371 R43 2.64337 -0.00001 -0.00003 0.00000 -0.00003 2.64335 R44 2.63832 0.00001 0.00008 -0.00003 0.00004 2.63836 R45 2.61557 0.00001 0.00000 0.00002 0.00002 2.61560 R46 2.04137 -0.00000 -0.00002 0.00000 -0.00001 2.04136 R47 2.61544 -0.00001 -0.00009 0.00004 -0.00005 2.61539 R48 2.63103 0.00000 0.00008 -0.00004 0.00004 2.63106 R49 2.04494 0.00000 -0.00002 0.00001 -0.00000 2.04494 R50 2.61634 -0.00001 -0.00005 0.00002 -0.00003 2.61631 R51 2.04553 -0.00000 0.00001 -0.00000 0.00000 2.04553 A1 1.55959 0.00000 0.00004 -0.00002 0.00002 1.55961 A2 1.87228 0.00001 -0.00010 0.00017 0.00007 1.87235 A3 1.90611 -0.00000 -0.00002 0.00001 -0.00001 1.90610 A4 2.11766 -0.00000 0.00003 -0.00007 -0.00004 2.11762 A5 2.25938 0.00001 -0.00000 0.00005 0.00005 2.25943 A6 1.79545 0.00001 0.00005 -0.00002 0.00002 1.79547 A7 1.79323 0.00001 0.00007 -0.00002 0.00005 1.79328 A8 1.96688 -0.00001 -0.00000 -0.00002 -0.00003 1.96685 A9 2.00198 -0.00001 -0.00007 0.00003 -0.00004 2.00194 A10 2.12611 -0.00000 -0.00002 -0.00002 -0.00004 2.12607 A11 2.15507 0.00001 0.00009 -0.00001 0.00008 2.15515 A12 1.92799 -0.00000 -0.00002 0.00000 -0.00002 1.92797 A13 2.15049 0.00000 0.00018 -0.00010 0.00009 2.15058 A14 2.20465 0.00000 -0.00016 0.00010 -0.00006 2.20458 A15 1.98772 -0.00001 -0.00003 -0.00000 -0.00003 1.98769 A16 1.89017 0.00001 0.00005 0.00005 0.00010 1.89026 A17 1.85608 0.00000 -0.00005 -0.00001 -0.00006 1.85602 A18 1.92809 0.00000 0.00007 -0.00001 0.00006 1.92815 A19 1.90794 0.00000 -0.00005 -0.00002 -0.00007 1.90786 A20 1.89037 -0.00000 0.00001 0.00000 0.00001 1.89038 A21 1.91407 -0.00001 -0.00010 -0.00001 -0.00012 1.91395 A22 1.92413 0.00000 0.00007 0.00000 0.00007 1.92420 A23 1.86736 0.00001 -0.00009 0.00016 0.00007 1.86742 A24 1.89970 0.00001 0.00006 -0.00002 0.00004 1.89974 A25 1.92525 -0.00000 0.00010 -0.00009 0.00001 1.92526 A26 1.93330 -0.00001 -0.00003 -0.00004 -0.00007 1.93323 A27 1.96056 -0.00000 0.00005 -0.00003 0.00002 1.96058 A28 1.93491 0.00000 0.00013 -0.00007 0.00006 1.93497 A29 1.87854 0.00000 -0.00009 0.00009 -0.00000 1.87854 A30 1.91324 0.00000 -0.00016 0.00010 -0.00006 1.91318 A31 1.89225 -0.00000 0.00002 -0.00004 -0.00003 1.89223 A32 1.88188 -0.00000 0.00005 -0.00004 0.00001 1.88189 A33 1.93609 0.00000 -0.00012 0.00008 -0.00004 1.93605 A34 1.91787 -0.00000 0.00004 -0.00005 -0.00001 1.91786 A35 1.93330 0.00000 0.00008 -0.00005 0.00003 1.93333 A36 1.89229 0.00000 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-0.00002 -0.00003 0.00142 D116 -3.14026 -0.00000 0.00001 -0.00001 -0.00000 -3.14026 D117 0.00017 -0.00000 0.00002 -0.00001 0.00001 0.00019 D118 -3.14094 0.00000 0.00004 -0.00001 0.00003 -3.14091 D119 -3.14131 -0.00000 0.00000 -0.00001 -0.00001 -3.14132 D120 0.00077 0.00000 0.00002 -0.00001 0.00001 0.00077 D121 3.13888 0.00000 -0.00000 0.00001 0.00000 3.13888 D122 -0.00213 0.00000 -0.00003 0.00004 0.00001 -0.00212 D123 -0.00319 0.00000 -0.00002 0.00001 -0.00001 -0.00320 D124 3.13899 0.00000 -0.00005 0.00004 -0.00001 3.13898 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.004213 0.001800 NO RMS Displacement 0.000901 0.001200 YES Predicted change in Energy=-4.588811D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.935119 8.078910 6.766217 2 9 0 -1.990150 10.803591 2.726022 3 9 0 2.429008 9.269974 -0.052800 4 8 0 1.111585 8.452243 4.495899 5 7 0 1.109757 11.301788 5.050951 6 7 0 2.129800 11.114098 5.931597 7 7 0 2.618742 12.803341 4.512526 8 7 0 -0.482255 7.376130 6.522584 9 7 0 3.724602 4.028339 11.955627 10 6 0 3.006692 12.033227 5.566741 11 6 0 1.423226 12.315110 4.218257 12 6 0 -0.093866 10.482601 5.100176 13 6 0 -0.037894 9.220287 4.181616 14 6 0 -1.342536 8.367170 4.409032 15 6 0 -1.405147 7.134181 3.484426 16 6 0 -1.453115 7.926748 5.849986 17 6 0 -2.152507 7.346634 8.116900 18 6 0 -0.849968 7.042413 7.815049 19 6 0 2.953992 4.538167 11.259497 20 6 0 0.129096 6.404110 8.712074 21 6 0 -0.124913 6.266076 10.087259 22 6 0 0.794412 5.654854 10.924670 23 6 0 2.002354 5.167444 10.400222 24 6 0 2.270926 5.302965 9.030277 25 6 0 1.342240 5.915135 8.201133 26 6 0 0.089707 9.636946 2.711977 27 6 0 1.211894 9.262373 1.965634 28 6 0 1.321993 9.652166 0.642111 29 6 0 0.360907 10.409886 -0.004147 30 6 0 -0.762105 10.791113 0.725238 31 6 0 -0.871522 10.402874 2.049669 32 1 0 3.949061 12.155903 6.078990 33 1 0 0.765428 12.663519 3.437678 34 1 0 0.926102 7.980931 5.330548 35 1 0 -2.198091 9.006791 4.188830 36 1 0 -2.695286 7.175206 9.032378 37 1 0 -1.043460 6.647267 10.514936 38 1 0 0.585686 5.557861 11.982557 39 1 0 3.200963 4.928055 8.621716 40 1 0 1.552421 6.011374 7.144644 41 1 0 1.987996 8.667663 2.424875 42 1 0 0.483909 10.693303 -1.041238 43 1 0 -1.549178 11.383512 0.276599 44 1 0 -0.944789 11.108730 4.835743 45 1 0 -0.208812 10.169138 6.136106 46 1 0 -0.546607 6.481044 3.647216 47 1 0 -2.314685 6.564959 3.685660 48 1 0 -1.419851 7.436865 2.436304 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.963872 0.000000 3 F 8.757367 5.440845 0.000000 4 O 4.655054 4.275752 4.805721 0.000000 5 N 5.448862 3.906779 5.649511 2.903101 0.000000 6 N 5.963418 5.229351 6.269237 3.191154 1.360607 7 N 7.631825 5.332212 5.776062 4.604765 2.195814 8 N 2.563162 5.332459 7.436248 2.793886 4.484529 9 N 9.364240 12.796407 13.166459 9.057943 10.364122 10 C 7.237437 5.877935 6.288762 4.190654 2.097476 11 C 6.590346 4.020272 5.341009 3.885351 1.348505 12 C 4.077516 3.055410 5.864173 2.437338 1.456777 13 C 4.046828 2.904636 4.900852 1.417733 2.530908 14 C 2.859324 3.031184 5.911645 2.457130 3.877858 15 C 3.742122 3.792357 5.636872 3.015676 5.113481 16 C 1.748991 4.280629 7.191524 2.947436 4.312501 17 C 1.724255 6.406128 9.562087 4.998831 5.973747 18 C 2.553865 6.429982 8.810037 4.105127 5.442705 19 C 8.210241 11.684189 12.273291 8.028743 9.364498 20 C 3.997590 7.725248 9.503988 4.789182 6.192961 21 C 4.713061 8.846240 10.879647 6.129564 7.228223 22 C 6.089185 10.073783 11.672439 7.018196 8.154010 23 C 6.786845 10.324708 11.237369 6.815013 8.187894 24 C 6.319394 9.389211 9.912842 5.641153 7.291723 25 C 5.003669 8.060935 8.975713 4.496541 6.244496 26 C 5.292816 2.384756 3.640191 2.372790 3.046802 27 C 6.453208 3.634092 2.357011 2.658687 3.699842 28 C 7.622520 4.079063 1.361784 4.041754 4.712130 29 C 7.882580 3.624403 2.361950 4.964504 5.187512 30 C 6.969323 2.347634 3.619726 4.816525 4.740933 31 C 5.648457 1.367244 4.073983 3.704284 3.706914 32 H 8.030323 6.953083 6.945358 4.926920 3.138156 33 H 6.766969 3.399852 5.144617 4.355973 2.139048 34 H 4.120652 4.822395 5.735921 0.976308 3.337663 35 H 2.836741 2.326271 6.282574 3.369832 4.117295 36 H 2.451466 7.309755 10.638933 6.058277 6.881772 37 H 4.436312 8.879101 11.428634 6.643114 7.493733 38 H 6.779525 10.946966 12.729000 8.043884 9.017456 39 H 7.142987 9.809627 9.731156 5.814445 7.599209 40 H 4.955394 7.418852 7.949218 3.628777 5.706836 41 H 6.590215 4.525320 2.587691 2.259125 3.821805 42 H 8.915221 4.508368 2.605050 6.006348 6.154406 43 H 7.413256 2.555472 4.516803 5.785714 5.465442 44 H 4.107062 2.374197 6.217828 3.376550 2.074788 45 H 3.492684 3.899278 6.787426 2.716883 2.049166 46 H 4.241029 4.649390 5.506590 2.712100 5.287115 47 H 3.488097 4.358008 6.617840 3.994703 6.002364 48 H 4.632105 3.426955 4.936562 3.417761 5.307818 6 7 8 9 10 6 N 0.000000 7 N 2.259728 0.000000 8 N 4.598315 6.565908 0.000000 9 N 9.436117 11.559557 7.643514 0.000000 10 C 1.321688 1.361966 5.897028 10.267010 0.000000 11 C 2.208442 1.324471 5.773588 11.568657 2.098865 12 C 2.456571 3.617930 3.438641 10.160483 3.497941 13 C 3.368657 4.472751 3.013056 10.077100 4.370436 14 C 4.681979 5.948282 2.487839 10.072360 5.804830 15 C 5.858688 7.027663 3.184442 10.378913 6.913827 16 C 4.796159 6.492302 1.303126 8.904224 6.069043 17 C 6.107985 8.095183 2.309211 7.764491 7.421913 18 C 5.385631 7.491789 1.384574 6.867003 6.696039 19 C 8.503451 10.674602 6.503858 1.156876 9.412023 20 C 5.823903 8.048894 2.472334 5.393755 7.061206 21 C 6.771748 9.018932 3.750576 4.828771 7.968818 22 C 7.517804 9.774694 4.896021 3.506343 8.618888 23 C 7.439593 9.661875 5.107607 2.585146 8.456371 24 C 6.587184 8.762802 4.262222 3.506497 7.604858 25 C 5.727151 7.917238 2.877641 4.830308 6.865965 26 C 4.087776 4.434417 4.467567 11.406752 4.732932 27 C 4.472170 4.583049 5.214772 11.554600 4.885377 28 C 5.546933 5.156703 6.558629 12.860623 5.723605 29 C 6.233615 5.588093 7.246573 13.966918 6.377320 30 C 5.964361 5.461020 6.734215 13.855948 6.259939 31 C 4.958139 4.899986 5.414765 12.644646 5.483466 32 H 2.101617 2.154700 6.532960 10.032076 1.079586 33 H 3.237569 2.147003 6.247387 12.485132 3.154908 34 H 3.409822 5.175890 1.941702 8.206477 4.561332 35 H 5.119435 6.141698 3.324087 10.962957 6.176384 36 H 6.957813 8.963474 3.352154 7.724190 8.253700 37 H 7.143469 9.345475 4.096958 5.627503 8.360439 38 H 8.358838 10.603380 5.853025 3.491841 9.431561 39 H 6.830172 8.901941 4.895459 3.492657 7.736542 40 H 5.276612 7.361787 2.527731 5.638826 6.392761 41 H 4.278113 4.675464 4.955948 10.741246 4.715515 42 H 7.176800 6.313008 8.315559 14.961362 7.198974 43 H 6.751775 6.109874 7.497317 14.775352 7.011683 44 H 3.264050 3.959158 4.122096 11.073748 4.123500 45 H 2.530589 4.191671 2.832849 9.329951 3.760116 46 H 5.817795 7.123176 3.012152 9.658607 6.865657 47 H 6.744801 7.996238 3.473318 10.549871 7.858593 48 H 6.191860 7.029936 4.192906 11.344644 7.107775 11 12 13 14 15 11 C 0.000000 12 C 2.537212 0.000000 13 C 3.422594 1.562153 0.000000 14 C 4.824113 2.551843 1.575315 0.000000 15 C 5.948128 3.942336 2.589843 1.542426 0.000000 16 C 5.494871 2.990344 2.541565 1.510810 2.495263 17 C 7.257482 4.813825 4.844443 3.930118 4.697180 18 C 6.775372 4.447147 4.313286 3.687621 4.367028 19 C 10.602036 9.086417 8.998335 8.947082 9.284024 20 C 7.537180 5.452486 5.337020 4.953329 5.496836 21 C 8.569291 6.530776 6.603905 6.175715 6.781593 22 C 9.472613 7.617145 7.672928 7.374058 7.898335 23 C 9.467905 7.793300 7.698000 7.571056 7.956592 24 C 8.546597 6.918566 6.647223 6.618335 6.900965 25 C 7.538538 5.704391 5.383801 5.253620 5.592990 26 C 3.349584 2.540143 1.532881 2.558055 3.015807 27 C 3.799760 3.608230 2.544468 3.646464 3.699301 28 C 4.459859 4.750645 3.816269 4.789637 4.675071 29 C 4.752588 5.125058 4.369760 5.152723 5.100914 30 C 4.393110 4.436418 3.865039 4.447779 4.625988 31 C 3.691245 3.149079 2.576557 3.151594 3.609381 32 H 3.141260 4.483668 5.302233 6.718947 7.785691 33 H 1.078605 2.873794 3.613118 4.883202 5.940299 34 H 4.502159 2.711413 1.945594 2.478929 3.091904 35 H 4.905077 2.726963 2.170733 1.090678 2.152118 36 H 8.158218 5.759206 5.896947 4.962462 5.696131 37 H 8.823671 6.703069 6.909598 6.350557 7.056626 38 H 10.326968 8.490113 8.640423 8.304730 8.869410 39 H 8.781765 7.355958 6.973373 7.086437 7.243962 40 H 6.951081 5.184783 4.648199 4.627539 4.837881 41 H 4.103542 3.845177 2.737838 3.888395 3.871386 42 H 5.583445 6.172130 5.451629 6.200988 6.059498 43 H 5.023916 5.118249 4.713033 5.120354 5.326135 44 H 2.728394 1.089051 2.194666 2.802934 4.223153 45 H 3.308609 1.088403 2.179350 2.741387 4.203996 46 H 6.184065 4.281182 2.836868 2.184339 1.090953 47 H 6.878945 4.720255 3.532777 2.171706 1.091682 48 H 5.920787 4.258046 2.852457 2.182453 1.091051 16 17 18 19 20 16 C 0.000000 17 C 2.442249 0.000000 18 C 2.237701 1.371230 0.000000 19 C 7.756796 6.621158 5.710130 0.000000 20 C 3.607404 2.539349 1.473313 4.236879 0.000000 21 C 4.740932 3.026724 2.508255 3.720144 1.405243 22 C 5.997107 4.407950 3.781408 2.454157 2.428911 23 C 6.344972 5.217787 4.281866 1.428271 2.808609 24 C 5.555805 4.957580 3.773915 2.453756 2.429240 25 C 4.169951 3.777505 2.495114 3.721206 1.404235 26 C 3.892579 6.283808 5.801373 10.356726 6.815713 27 C 4.896362 7.268241 6.587500 10.570190 7.406522 28 C 6.148191 8.559211 7.935948 11.897281 8.780500 29 C 6.612679 9.036159 8.599181 12.964214 9.595441 30 C 5.911440 8.272504 8.020342 12.801536 9.155849 31 C 4.572949 6.913235 6.673288 11.569368 7.834475 32 H 6.864524 8.031891 7.224428 9.265944 7.389748 33 H 5.760049 7.660204 7.305321 11.488778 8.210017 34 H 2.435862 4.200467 3.194994 7.149643 3.815272 35 H 2.116819 4.264731 4.338857 9.823792 5.713973 36 H 3.497917 1.078006 2.214660 6.620300 2.945219 37 H 4.854549 2.733071 2.735502 4.580644 2.164330 38 H 6.883078 5.063666 4.651142 2.677960 3.408911 39 H 6.191534 5.896101 4.640180 2.677853 3.409292 40 H 3.791839 4.056439 2.698881 4.589854 2.153354 41 H 4.911373 7.161566 6.304717 9.799818 6.935997 42 H 7.674299 10.100613 9.671714 13.974802 10.660683 43 H 6.559046 8.839158 8.727099 13.702603 9.938223 44 H 3.378179 5.135946 5.041844 9.981854 6.189719 45 H 2.580401 3.958285 3.606431 8.243804 4.574410 46 H 2.786397 4.827653 4.216395 8.600918 5.110311 47 H 2.698347 4.502578 4.407404 9.446155 5.591312 48 H 3.448813 5.728359 5.423214 10.265558 6.546075 21 22 23 24 25 21 C 0.000000 22 C 1.385643 0.000000 23 C 2.414582 1.404186 0.000000 24 C 2.790132 2.427477 1.402585 0.000000 25 C 2.415196 2.790253 2.414702 1.387331 0.000000 26 C 8.111942 9.154342 9.096361 7.966305 6.749189 27 C 8.759318 9.667099 9.409333 8.167475 7.078308 28 C 10.137552 11.044812 10.760872 9.496176 8.432356 29 C 10.919874 11.926328 11.765562 10.552233 9.407041 30 C 10.417745 11.525290 11.527064 10.406379 9.170193 31 C 9.070467 10.202190 10.266481 9.198529 7.929758 32 H 8.206920 8.700348 8.444008 7.647809 7.088454 33 H 9.270217 10.255597 10.305249 9.365973 8.280332 34 H 5.164462 6.059883 5.897086 4.761097 3.561031 35 H 6.826496 8.097042 8.424115 7.558442 6.179875 36 H 2.923373 4.250909 5.288661 5.307405 4.310495 37 H 1.082563 2.128506 3.388218 3.872533 3.403126 38 H 2.144452 1.082636 2.159435 3.408954 3.872879 39 H 3.872928 3.409300 2.158021 1.082797 2.146175 40 H 3.396661 3.871729 3.393147 2.138622 1.081484 41 H 8.303260 9.096602 8.709644 7.418395 6.431063 42 H 11.992266 12.987122 12.796398 11.562205 10.439782 43 H 11.156421 12.316304 12.399219 11.322240 10.052944 44 H 7.190404 8.357309 8.657249 7.851232 6.597710 45 H 5.554507 6.656994 6.934615 6.181017 4.976610 46 H 6.457413 7.445955 7.336609 6.188999 4.962475 47 H 6.772363 7.930828 8.104025 7.154396 5.846783 48 H 7.847593 8.951585 8.960231 7.852123 6.571001 26 27 28 29 30 26 C 0.000000 27 C 1.398799 0.000000 28 C 2.408964 1.384115 0.000000 29 C 2.836956 2.433311 1.384007 0.000000 30 C 2.450473 2.787885 2.376463 1.392298 0.000000 31 C 1.396159 2.376642 2.712248 2.395222 1.384492 32 H 5.707585 5.725757 6.536806 7.275162 7.260881 33 H 3.184868 3.732833 4.146469 4.133843 3.632711 34 H 3.209183 3.611982 4.993115 5.888823 5.652968 35 H 2.795032 4.078715 5.038523 5.108640 4.152388 36 H 7.332381 8.340335 9.626549 10.072847 9.263937 37 H 8.432580 9.220411 10.587609 11.259692 10.634322 38 H 10.140443 10.698332 12.079371 12.933436 12.487222 39 H 8.171816 8.188171 9.461599 10.607634 10.603571 40 H 5.910401 6.124304 7.455964 8.477725 8.331369 41 H 2.150683 1.080239 2.142674 3.403367 3.867927 42 H 3.918917 3.408636 2.149422 1.082133 2.163922 43 H 3.415773 3.869830 3.372652 2.162219 1.082450 44 H 2.783291 4.037058 4.984619 5.061399 4.126803 45 H 3.478074 4.498163 5.726658 6.171325 5.474530 46 H 3.352504 3.695380 4.751667 5.439838 5.211630 47 H 4.020729 4.761438 5.658574 5.962963 5.388412 48 H 2.682372 3.237297 3.955300 4.238603 3.822481 31 32 33 34 35 31 C 0.000000 32 H 6.522772 0.000000 33 H 3.117161 4.167700 0.000000 34 H 4.456616 5.208535 5.053257 0.000000 35 H 2.878340 7.160802 4.766375 3.480875 0.000000 36 H 7.905832 8.813466 8.567310 5.240915 5.202102 37 H 9.262554 8.657248 9.463348 5.704009 6.849828 38 H 11.147192 9.470932 11.114749 7.087763 8.965864 39 H 9.473678 7.698499 9.625149 5.032577 8.089274 40 H 7.149793 6.680923 7.655847 2.749977 5.636994 41 H 3.365795 5.419054 4.299686 3.168936 4.555202 42 H 3.387514 8.052585 4.901193 6.939175 6.114823 43 H 2.136503 8.030875 4.121679 6.576243 4.623358 44 H 2.875032 5.156743 2.701258 3.678069 2.531286 45 H 4.146419 4.608514 3.801657 2.593300 3.016648 46 H 4.247173 7.637314 6.323633 2.692979 3.065965 47 H 4.414610 8.730475 6.836741 3.900427 2.495861 48 H 3.040947 8.022698 5.752922 3.765122 2.478240 36 37 38 39 40 36 H 0.000000 37 H 2.281497 0.000000 38 H 4.699377 2.448435 0.000000 39 H 6.323297 4.955311 4.304833 0.000000 40 H 4.791770 4.301376 4.954358 2.464349 0.000000 41 H 8.235269 8.872475 10.148233 7.338719 5.433398 42 H 11.133824 12.338899 14.000085 11.575541 9.490566 43 H 9.781977 11.292091 13.248597 11.570555 9.254719 44 H 6.012370 7.222716 9.177770 8.349946 6.127815 45 H 4.851244 5.681053 7.488398 6.728579 4.626672 46 H 5.839404 6.887675 8.462403 6.418855 4.105911 47 H 5.394872 6.947071 8.846745 7.580664 5.217809 48 H 6.723346 8.125849 9.933971 8.118212 5.747598 41 42 43 44 45 41 H 0.000000 42 H 4.287124 0.000000 43 H 4.950002 2.519231 0.000000 44 H 4.513570 6.062397 4.607232 0.000000 45 H 4.566577 7.229722 6.132300 1.765060 0.000000 46 H 3.563654 6.386446 6.033274 4.794436 4.462142 47 H 4.952172 6.871603 5.951987 4.883151 4.840402 48 H 3.623315 5.130497 4.500786 4.411982 4.756097 46 47 48 46 H 0.000000 47 H 1.770485 0.000000 48 H 1.772697 1.766872 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): 0.2256811 0.0705568 0.0648318 Standard basis: 6-311++G(d,p) (5D, 7F) 809 basis functions, 1283 primitive gaussians, 840 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3100.7099501467 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-74903.chk" B after Tr= -0.001889 0.000313 -0.000131 Rot= 1.000000 -0.000006 -0.000024 0.000042 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 2653. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 2433 623. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2653. Iteration 1 A^-1*A deviation from orthogonality is 1.92D-15 for 1410 618. Error on total polarization charges = 0.02224 SCF Done: E(RB3LYP) = -1795.82702276 A.U. after 9 cycles NFock= 9 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 0.000005915 0.000002820 -0.000001200 2 9 -0.000005314 0.000003788 -0.000000518 3 9 -0.000017691 0.000004793 0.000010833 4 8 -0.000004439 0.000007163 0.000003545 5 7 -0.000003599 0.000012826 0.000014497 6 7 0.000008465 -0.000023710 -0.000016387 7 7 -0.000004206 0.000001732 -0.000004168 8 7 0.000014639 -0.000005255 0.000009358 9 7 0.000006126 -0.000017355 0.000008262 10 6 -0.000010782 0.000009545 0.000015318 11 6 0.000027963 -0.000000396 -0.000021164 12 6 -0.000005768 0.000011715 0.000007600 13 6 0.000016695 0.000005893 0.000003433 14 6 -0.000021999 -0.000009060 0.000001065 15 6 0.000010585 0.000001930 -0.000002059 16 6 -0.000019683 0.000011910 -0.000004079 17 6 0.000001958 -0.000000463 0.000005941 18 6 -0.000003253 0.000003841 -0.000014307 19 6 -0.000005171 0.000021562 -0.000017210 20 6 -0.000002652 -0.000001768 0.000005433 21 6 -0.000001902 0.000002328 0.000004624 22 6 -0.000001541 -0.000003577 0.000008527 23 6 -0.000002387 -0.000008419 -0.000000523 24 6 0.000008030 -0.000006419 -0.000003889 25 6 0.000006191 -0.000003490 -0.000004581 26 6 0.000000246 -0.000001474 -0.000000207 27 6 -0.000014110 0.000005938 0.000006352 28 6 0.000032746 -0.000010937 -0.000019107 29 6 -0.000017370 0.000004184 0.000010337 30 6 0.000000310 0.000002507 -0.000004628 31 6 0.000007531 -0.000003983 0.000005028 32 1 0.000000877 -0.000003249 -0.000001314 33 1 -0.000001325 -0.000004841 0.000003643 34 1 -0.000001376 -0.000002308 -0.000010525 35 1 -0.000000241 -0.000007421 0.000001605 36 1 0.000001305 0.000001298 0.000000745 37 1 0.000001305 -0.000000053 -0.000001436 38 1 -0.000000276 -0.000000405 -0.000002041 39 1 -0.000001963 -0.000001844 -0.000002611 40 1 -0.000002100 0.000000231 0.000000263 41 1 0.000001948 -0.000003451 -0.000000461 42 1 -0.000000289 0.000001446 -0.000001726 43 1 0.000001618 0.000001771 0.000000787 44 1 0.000001820 -0.000003963 0.000008458 45 1 0.000003734 -0.000002042 -0.000003770 46 1 -0.000005308 -0.000000697 -0.000001415 47 1 -0.000002268 0.000004194 0.000001643 48 1 -0.000002993 0.000003162 0.000002031 ------------------------------------------------------------------- Cartesian Forces: Max 0.000032746 RMS 0.000008541 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000020190 RMS 0.000004381 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= -6.69D-08 DEPred=-4.59D-08 R= 1.46D+00 Trust test= 1.46D+00 RLast= 4.51D-03 DXMaxT set to 4.24D-01 ITU= 0 0 0 0 1 1 1 1 1 0 1 0 1 0 -1 1 0 Eigenvalues --- 0.00124 0.00179 0.00233 0.00343 0.00411 Eigenvalues --- 0.00746 0.00847 0.01241 0.01526 0.01592 Eigenvalues --- 0.01761 0.01835 0.01904 0.02039 0.02055 Eigenvalues --- 0.02113 0.02122 0.02147 0.02158 0.02158 Eigenvalues --- 0.02163 0.02189 0.02195 0.02203 0.02228 Eigenvalues --- 0.02236 0.02259 0.02273 0.02285 0.02335 Eigenvalues --- 0.02407 0.02428 0.02512 0.02708 0.02978 Eigenvalues --- 0.03708 0.04347 0.04474 0.04985 0.05157 Eigenvalues --- 0.05395 0.05483 0.05644 0.05945 0.06006 Eigenvalues --- 0.06977 0.08079 0.08578 0.09726 0.12848 Eigenvalues --- 0.15673 0.15871 0.15939 0.15997 0.16000 Eigenvalues --- 0.16000 0.16001 0.16001 0.16004 0.16006 Eigenvalues --- 0.16025 0.16127 0.16406 0.16930 0.17808 Eigenvalues --- 0.18319 0.19510 0.21025 0.22027 0.22243 Eigenvalues --- 0.22392 0.22927 0.22964 0.23550 0.23598 Eigenvalues --- 0.24210 0.24461 0.24712 0.24904 0.24971 Eigenvalues --- 0.25047 0.25180 0.25237 0.25668 0.26421 Eigenvalues --- 0.27156 0.27598 0.28252 0.28463 0.29275 Eigenvalues --- 0.30175 0.32141 0.34096 0.34592 0.34713 Eigenvalues --- 0.34787 0.34859 0.35043 0.35237 0.35548 Eigenvalues --- 0.35639 0.35649 0.35674 0.35696 0.35778 Eigenvalues --- 0.35822 0.36026 0.36141 0.36246 0.37034 Eigenvalues --- 0.37443 0.37775 0.41317 0.41469 0.42168 Eigenvalues --- 0.42647 0.43068 0.43936 0.45192 0.45980 Eigenvalues --- 0.46292 0.46403 0.46682 0.46986 0.47096 Eigenvalues --- 0.48003 0.48366 0.48709 0.49353 0.50808 Eigenvalues --- 0.51420 0.52939 0.53858 0.54248 0.59396 Eigenvalues --- 0.63537 0.66827 1.32971 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-6.02289724D-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: 1.49214 -0.44828 -0.02462 -0.01924 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00056750 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30511 -0.00001 -0.00007 -0.00001 -0.00008 3.30503 R2 3.25837 0.00000 0.00001 0.00000 0.00001 3.25838 R3 2.58372 0.00000 -0.00001 0.00001 -0.00000 2.58372 R4 2.57340 -0.00002 0.00004 -0.00003 0.00001 2.57341 R5 2.67913 -0.00001 0.00003 -0.00002 0.00000 2.67913 R6 1.84495 -0.00001 -0.00001 -0.00000 -0.00001 1.84494 R7 2.57118 -0.00001 0.00001 -0.00001 0.00000 2.57118 R8 2.54830 0.00001 -0.00002 0.00001 -0.00001 2.54830 R9 2.75291 0.00000 -0.00002 0.00000 -0.00001 2.75290 R10 2.49763 -0.00000 0.00002 -0.00000 0.00002 2.49765 R11 2.57374 0.00001 -0.00004 0.00001 -0.00003 2.57371 R12 2.50289 -0.00001 0.00002 -0.00001 0.00001 2.50290 R13 2.46255 0.00002 0.00002 0.00001 0.00003 2.46258 R14 2.61647 -0.00000 -0.00000 -0.00001 -0.00001 2.61646 R15 2.18618 0.00002 -0.00001 0.00000 -0.00001 2.18617 R16 2.04012 -0.00000 0.00000 -0.00000 0.00000 2.04012 R17 2.03827 -0.00000 -0.00000 -0.00000 -0.00000 2.03827 R18 2.95204 0.00000 -0.00000 0.00000 -0.00000 2.95204 R19 2.05801 -0.00001 0.00001 -0.00000 0.00000 2.05801 R20 2.05678 -0.00000 0.00000 -0.00000 -0.00000 2.05678 R21 2.97691 0.00002 -0.00008 0.00004 -0.00004 2.97687 R22 2.89673 -0.00000 0.00004 -0.00002 0.00002 2.89674 R23 2.91476 -0.00000 0.00002 -0.00001 0.00001 2.91477 R24 2.85502 -0.00000 0.00002 -0.00001 0.00000 2.85502 R25 2.06108 -0.00001 0.00001 -0.00000 0.00000 2.06109 R26 2.06160 -0.00000 0.00000 -0.00000 -0.00000 2.06160 R27 2.06298 -0.00000 -0.00001 0.00000 -0.00000 2.06298 R28 2.06179 -0.00000 0.00000 -0.00000 0.00000 2.06179 R29 2.59125 -0.00000 0.00001 -0.00000 0.00000 2.59125 R30 2.03714 -0.00000 -0.00000 -0.00000 -0.00000 2.03713 R31 2.78416 0.00001 -0.00000 0.00001 0.00001 2.78416 R32 2.69904 -0.00001 0.00000 -0.00000 0.00000 2.69904 R33 2.65552 0.00000 0.00001 -0.00000 0.00000 2.65553 R34 2.65362 0.00001 -0.00001 0.00000 -0.00000 2.65362 R35 2.61849 0.00000 -0.00001 0.00001 -0.00001 2.61848 R36 2.04575 -0.00000 0.00000 0.00000 0.00000 2.04575 R37 2.65353 0.00001 0.00001 0.00000 0.00001 2.65354 R38 2.04589 -0.00000 0.00000 -0.00000 0.00000 2.04589 R39 2.65050 0.00000 -0.00001 0.00000 -0.00001 2.65050 R40 2.62168 0.00000 0.00000 -0.00000 0.00000 2.62168 R41 2.04619 -0.00000 0.00000 -0.00000 0.00000 2.04619 R42 2.04371 -0.00000 -0.00000 -0.00000 -0.00000 2.04371 R43 2.64335 -0.00000 -0.00001 -0.00000 -0.00002 2.64333 R44 2.63836 -0.00000 0.00003 -0.00000 0.00003 2.63838 R45 2.61560 0.00000 0.00001 0.00000 0.00001 2.61561 R46 2.04136 0.00000 -0.00001 0.00001 -0.00000 2.04136 R47 2.61539 0.00001 -0.00003 0.00001 -0.00002 2.61538 R48 2.63106 -0.00001 0.00002 -0.00001 0.00002 2.63108 R49 2.04494 0.00000 -0.00000 0.00000 -0.00000 2.04493 R50 2.61631 0.00000 -0.00002 0.00000 -0.00002 2.61629 R51 2.04553 -0.00000 0.00000 -0.00000 0.00000 2.04553 A1 1.55961 0.00000 0.00001 -0.00000 0.00001 1.55963 A2 1.87235 0.00000 0.00002 -0.00001 0.00001 1.87236 A3 1.90610 0.00000 -0.00001 0.00000 -0.00001 1.90610 A4 2.11762 -0.00001 -0.00002 -0.00003 -0.00005 2.11757 A5 2.25943 0.00001 0.00003 0.00003 0.00006 2.25949 A6 1.79547 -0.00000 0.00001 -0.00000 0.00001 1.79549 A7 1.79328 -0.00000 0.00002 -0.00000 0.00002 1.79330 A8 1.96685 -0.00000 -0.00001 -0.00001 -0.00002 1.96684 A9 2.00194 0.00000 -0.00002 0.00000 -0.00002 2.00192 A10 2.12607 -0.00000 -0.00002 0.00000 -0.00002 2.12605 A11 2.15515 -0.00000 0.00004 -0.00000 0.00004 2.15519 A12 1.92797 0.00000 -0.00001 0.00000 -0.00001 1.92796 A13 2.15058 -0.00001 0.00006 -0.00002 0.00003 2.15061 A14 2.20458 0.00001 -0.00005 0.00002 -0.00003 2.20455 A15 1.98769 -0.00001 -0.00002 -0.00004 -0.00006 1.98763 A16 1.89026 0.00001 0.00005 0.00003 0.00009 1.89035 A17 1.85602 0.00000 -0.00004 -0.00001 -0.00005 1.85596 A18 1.92815 0.00000 0.00004 0.00002 0.00006 1.92821 A19 1.90786 0.00000 -0.00004 -0.00000 -0.00004 1.90783 A20 1.89038 -0.00000 0.00001 0.00000 0.00001 1.89039 A21 1.91395 -0.00000 -0.00007 0.00000 -0.00006 1.91389 A22 1.92420 -0.00000 0.00004 -0.00001 0.00003 1.92423 A23 1.86742 -0.00000 0.00003 -0.00007 -0.00004 1.86738 A24 1.89974 0.00000 0.00002 0.00004 0.00006 1.89980 A25 1.92526 0.00000 0.00002 0.00003 0.00004 1.92531 A26 1.93323 0.00000 -0.00003 0.00001 -0.00002 1.93321 A27 1.96058 -0.00000 0.00002 -0.00002 0.00000 1.96058 A28 1.93497 -0.00001 0.00004 -0.00003 0.00001 1.93498 A29 1.87854 0.00001 -0.00001 0.00002 0.00001 1.87854 A30 1.91318 0.00001 -0.00005 0.00002 -0.00003 1.91315 A31 1.89223 -0.00000 -0.00001 -0.00000 -0.00001 1.89222 A32 1.88189 -0.00000 0.00000 0.00001 0.00001 1.88191 A33 1.93605 0.00001 -0.00003 0.00002 -0.00001 1.93604 A34 1.91786 -0.00000 0.00000 -0.00001 -0.00001 1.91785 A35 1.93333 -0.00000 0.00002 -0.00001 0.00001 1.93334 A36 1.89230 -0.00000 0.00000 -0.00000 0.00000 1.89230 A37 1.89657 0.00000 -0.00001 0.00001 -0.00001 1.89656 A38 1.88652 0.00000 0.00002 -0.00001 0.00001 1.88653 A39 1.97977 0.00000 0.00001 0.00000 0.00001 1.97978 A40 2.13684 0.00001 0.00008 0.00001 0.00009 2.13693 A41 2.16630 -0.00001 -0.00010 -0.00001 -0.00011 2.16619 A42 1.93150 0.00000 -0.00001 -0.00000 -0.00002 1.93148 A43 2.09930 0.00000 -0.00002 0.00001 -0.00001 2.09929 A44 2.25228 -0.00000 0.00004 -0.00001 0.00003 2.25230 A45 1.98700 0.00000 0.00000 0.00001 0.00001 1.98701 A46 2.09011 0.00000 -0.00002 0.00002 0.00000 2.09011 A47 2.20599 -0.00001 0.00002 -0.00003 -0.00001 2.20598 A48 2.11561 -0.00000 0.00001 -0.00001 -0.00001 2.11561 A49 2.09836 -0.00000 0.00000 0.00000 0.00001 2.09836 A50 2.06921 0.00000 -0.00001 0.00001 0.00000 2.06921 A51 2.11160 -0.00000 0.00000 -0.00000 -0.00000 2.11160 A52 2.10063 -0.00000 0.00001 -0.00001 0.00000 2.10064 A53 2.07090 0.00000 -0.00002 0.00002 -0.00000 2.07090 A54 2.09225 -0.00000 0.00001 -0.00000 0.00000 2.09225 A55 2.09687 -0.00000 0.00000 0.00000 0.00000 2.09687 A56 2.09405 0.00000 -0.00001 0.00000 -0.00001 2.09405 A57 2.09602 -0.00000 0.00000 -0.00000 -0.00000 2.09602 A58 2.09741 -0.00000 0.00001 -0.00001 0.00001 2.09741 A59 2.08976 0.00001 -0.00002 0.00001 -0.00001 2.08975 A60 2.09232 -0.00000 0.00001 -0.00001 0.00001 2.09233 A61 2.09388 0.00000 -0.00000 0.00000 -0.00000 2.09388 A62 2.09698 0.00000 -0.00001 0.00000 -0.00000 2.09698 A63 2.11122 0.00000 0.00000 -0.00000 -0.00000 2.11122 A64 2.08559 -0.00000 0.00001 -0.00001 0.00000 2.08560 A65 2.08635 0.00000 -0.00001 0.00001 -0.00000 2.08634 A66 2.10081 -0.00001 0.00002 -0.00004 -0.00001 2.10079 A67 2.14911 0.00001 -0.00003 0.00003 0.00000 2.14911 A68 2.03323 0.00000 0.00001 0.00000 0.00001 2.03324 A69 2.09279 0.00001 -0.00003 0.00001 -0.00001 2.09277 A70 2.09090 -0.00000 -0.00001 -0.00000 -0.00001 2.09089 A71 2.09950 -0.00000 0.00003 -0.00001 0.00002 2.09952 A72 2.06415 0.00000 -0.00002 0.00001 -0.00001 2.06414 A73 2.07132 0.00001 -0.00002 0.00001 -0.00000 2.07131 A74 2.14772 -0.00001 0.00003 -0.00002 0.00001 2.14773 A75 2.05488 0.00000 -0.00001 0.00001 0.00000 2.05488 A76 2.10827 -0.00000 0.00000 -0.00001 -0.00001 2.10826 A77 2.12003 -0.00000 0.00001 -0.00000 0.00001 2.12004 A78 2.08072 0.00000 -0.00001 0.00000 -0.00000 2.08071 A79 2.11672 -0.00000 0.00001 -0.00000 0.00000 2.11673 A80 2.08574 0.00000 -0.00000 0.00000 -0.00000 2.08574 A81 2.08221 0.00001 -0.00002 0.00002 0.00000 2.08221 A82 2.04395 -0.00000 0.00002 -0.00001 0.00000 2.04395 A83 2.15703 -0.00000 0.00000 -0.00001 -0.00001 2.15702 A84 3.14141 -0.00001 0.00007 -0.00007 -0.00000 3.14141 A85 3.14178 0.00001 -0.00011 0.00029 0.00018 3.14196 D1 -0.00104 -0.00000 0.00001 -0.00001 0.00000 -0.00103 D2 3.11614 0.00000 -0.00001 0.00007 0.00006 3.11620 D3 0.00591 -0.00000 0.00000 -0.00002 -0.00002 0.00589 D4 -3.12118 0.00000 -0.00001 0.00003 0.00002 -3.12116 D5 1.32439 0.00001 0.00031 0.00015 0.00047 1.32485 D6 -0.76706 0.00000 0.00031 0.00011 0.00042 -0.76664 D7 -2.87061 0.00000 0.00031 0.00015 0.00046 -2.87015 D8 -0.00432 0.00001 -0.00016 0.00059 0.00043 -0.00389 D9 -3.13765 0.00001 -0.00004 0.00036 0.00032 -3.13733 D10 0.00421 -0.00001 0.00014 -0.00050 -0.00036 0.00385 D11 -3.12653 -0.00000 -0.00000 -0.00020 -0.00020 -3.12673 D12 3.13667 -0.00001 0.00001 -0.00025 -0.00024 3.13642 D13 0.00593 -0.00000 -0.00014 0.00005 -0.00009 0.00584 D14 -1.61140 0.00000 -0.00078 -0.00006 -0.00084 -1.61224 D15 2.51928 -0.00000 -0.00086 -0.00008 -0.00094 2.51834 D16 0.49084 -0.00000 -0.00087 -0.00009 -0.00096 0.48988 D17 1.54029 -0.00000 -0.00064 -0.00033 -0.00097 1.53932 D18 -0.61221 -0.00000 -0.00071 -0.00035 -0.00107 -0.61328 D19 -2.64065 -0.00001 -0.00073 -0.00036 -0.00109 -2.64174 D20 0.00317 -0.00001 0.00013 -0.00050 -0.00037 0.00280 D21 3.13742 -0.00000 0.00004 -0.00012 -0.00008 3.13733 D22 -0.00076 0.00001 -0.00005 0.00022 0.00016 -0.00060 D23 -3.13487 -0.00000 0.00004 -0.00017 -0.00013 -3.13499 D24 -0.00211 0.00000 -0.00006 0.00018 0.00012 -0.00199 D25 3.12821 -0.00000 0.00009 -0.00013 -0.00004 3.12818 D26 -0.00416 0.00000 -0.00002 0.00003 0.00001 -0.00414 D27 -3.12086 -0.00000 -0.00000 -0.00005 -0.00005 -3.12091 D28 0.00896 -0.00000 0.00002 -0.00005 -0.00003 0.00893 D29 3.13710 -0.00000 0.00002 -0.00002 0.00001 3.13711 D30 0.95975 -0.00000 -0.00011 0.00003 -0.00009 0.95966 D31 3.06608 -0.00000 -0.00009 0.00004 -0.00006 3.06602 D32 -1.09265 0.00000 -0.00012 0.00009 -0.00002 -1.09267 D33 3.09150 -0.00000 -0.00003 0.00006 0.00003 3.09153 D34 -1.08535 0.00000 -0.00001 0.00007 0.00006 -1.08530 D35 1.03910 0.00000 -0.00003 0.00012 0.00009 1.03919 D36 -1.11315 -0.00000 -0.00002 0.00007 0.00005 -1.11310 D37 0.99318 0.00000 -0.00000 0.00008 0.00008 0.99326 D38 3.11763 0.00000 -0.00002 0.00014 0.00011 3.11775 D39 -1.09336 0.00000 -0.00001 0.00005 0.00004 -1.09332 D40 1.05384 0.00000 -0.00002 0.00004 0.00002 1.05386 D41 3.10815 0.00000 -0.00000 0.00005 0.00005 3.10819 D42 3.08981 -0.00000 0.00004 0.00003 0.00007 3.08988 D43 -1.04617 0.00000 0.00002 0.00002 0.00005 -1.04613 D44 1.00813 0.00000 0.00004 0.00003 0.00007 1.00820 D45 0.97021 -0.00001 0.00003 -0.00004 -0.00001 0.97020 D46 3.11741 -0.00000 0.00001 -0.00004 -0.00003 3.11738 D47 -1.11147 -0.00000 0.00003 -0.00004 -0.00000 -1.11147 D48 -0.01648 -0.00000 0.00015 -0.00006 0.00009 -0.01638 D49 3.13475 -0.00000 0.00013 -0.00007 0.00006 3.13481 D50 2.06442 -0.00000 0.00010 -0.00008 0.00001 2.06444 D51 -1.06753 -0.00000 0.00007 -0.00009 -0.00002 -1.06756 D52 -2.11426 0.00000 0.00011 -0.00001 0.00010 -2.11416 D53 1.03697 0.00000 0.00008 -0.00002 0.00006 1.03703 D54 1.03415 -0.00000 -0.00000 0.00002 0.00001 1.03417 D55 3.12632 -0.00000 -0.00002 0.00002 0.00000 3.12633 D56 -1.07359 -0.00000 0.00002 0.00000 0.00002 -1.07357 D57 -1.12525 0.00000 -0.00004 0.00005 0.00001 -1.12523 D58 0.96692 0.00000 -0.00005 0.00006 0.00000 0.96693 D59 3.05020 0.00000 -0.00001 0.00004 0.00002 3.05022 D60 3.10781 0.00000 -0.00001 0.00003 0.00002 3.10783 D61 -1.08320 0.00000 -0.00003 0.00003 0.00001 -1.08320 D62 1.00007 -0.00000 0.00001 0.00001 0.00002 1.00010 D63 2.32367 -0.00000 -0.00038 -0.00015 -0.00053 2.32314 D64 -0.84498 0.00000 -0.00040 -0.00006 -0.00046 -0.84544 D65 -1.78516 -0.00000 -0.00036 -0.00018 -0.00054 -1.78570 D66 1.32937 -0.00000 -0.00038 -0.00009 -0.00047 1.32890 D67 0.27142 -0.00000 -0.00039 -0.00016 -0.00055 0.27087 D68 -2.89723 -0.00000 -0.00041 -0.00007 -0.00048 -2.89771 D69 -0.00954 0.00000 -0.00001 0.00004 0.00003 -0.00951 D70 -3.13663 0.00000 -0.00001 0.00001 -0.00001 -3.13664 D71 3.11592 0.00000 -0.00000 -0.00001 -0.00001 3.11591 D72 -0.01116 0.00000 0.00000 -0.00004 -0.00004 -0.01121 D73 2.94373 -0.00000 0.00058 -0.00045 0.00013 2.94386 D74 -0.20112 -0.00000 0.00057 -0.00045 0.00012 -0.20099 D75 -0.21314 -0.00000 0.00058 -0.00041 0.00017 -0.21297 D76 2.92520 -0.00000 0.00057 -0.00041 0.00016 2.92536 D77 3.13202 -0.00000 0.00001 -0.00002 -0.00001 3.13201 D78 -0.02097 -0.00000 0.00003 -0.00005 -0.00001 -0.02098 D79 -0.00637 -0.00000 0.00001 -0.00001 -0.00000 -0.00637 D80 3.12383 0.00000 0.00004 -0.00005 -0.00001 3.12382 D81 -3.13356 0.00000 -0.00001 0.00002 0.00001 -3.13355 D82 0.00077 0.00000 -0.00000 0.00001 0.00001 0.00078 D83 0.00486 0.00000 -0.00001 0.00001 0.00000 0.00487 D84 3.13919 0.00000 -0.00001 0.00001 0.00000 3.13920 D85 0.00386 0.00000 -0.00001 0.00001 -0.00000 0.00386 D86 3.13909 -0.00000 0.00002 -0.00001 0.00000 3.13909 D87 -3.12653 0.00000 -0.00004 0.00004 0.00000 -3.12652 D88 0.00870 -0.00000 -0.00001 0.00002 0.00001 0.00871 D89 3.14019 -0.00000 0.00003 -0.00001 0.00002 3.14021 D90 0.00026 -0.00000 0.00001 -0.00000 0.00001 0.00026 D91 0.00495 -0.00000 -0.00000 0.00001 0.00001 0.00497 D92 -3.13498 -0.00000 -0.00002 0.00002 0.00000 -3.13498 D93 3.14152 0.00000 -0.00002 0.00001 -0.00002 3.14150 D94 0.00220 0.00000 -0.00003 0.00001 -0.00002 0.00218 D95 -0.00174 0.00000 -0.00001 0.00000 -0.00000 -0.00174 D96 -3.14106 0.00000 -0.00001 0.00000 -0.00001 -3.14107 D97 -0.00088 -0.00000 0.00001 -0.00001 -0.00000 -0.00088 D98 -3.13520 -0.00000 0.00000 -0.00000 0.00000 -3.13520 D99 3.13844 -0.00000 0.00001 -0.00001 0.00000 3.13844 D100 0.00411 -0.00000 0.00001 -0.00000 0.00000 0.00412 D101 -3.13327 -0.00000 -0.00002 -0.00001 -0.00003 -3.13330 D102 0.01090 0.00000 -0.00005 -0.00000 -0.00005 0.01085 D103 -0.00069 0.00000 0.00000 0.00000 0.00000 -0.00069 D104 -3.13971 0.00000 -0.00003 0.00001 -0.00002 -3.13972 D105 -0.00634 -0.00000 0.00002 -0.00002 -0.00000 -0.00634 D106 3.13465 0.00000 0.00002 0.00001 0.00003 3.13468 D107 -3.13864 -0.00000 -0.00001 -0.00003 -0.00004 -3.13868 D108 0.00235 -0.00000 -0.00001 -0.00000 -0.00001 0.00234 D109 3.14060 -0.00000 0.00000 0.00000 0.00000 3.14061 D110 -0.00116 -0.00000 0.00001 -0.00001 0.00000 -0.00116 D111 -0.00358 -0.00000 0.00003 -0.00000 0.00003 -0.00356 D112 3.13784 -0.00000 0.00004 -0.00001 0.00002 3.13786 D113 -3.14034 0.00000 -0.00001 0.00000 -0.00001 -3.14035 D114 0.00116 -0.00000 0.00001 -0.00001 -0.00001 0.00115 D115 0.00142 0.00000 -0.00001 0.00001 -0.00000 0.00142 D116 -3.14026 -0.00000 -0.00000 -0.00000 -0.00000 -3.14026 D117 0.00019 -0.00000 0.00001 -0.00001 0.00000 0.00019 D118 -3.14091 -0.00000 0.00002 -0.00001 0.00001 -3.14090 D119 -3.14132 0.00000 -0.00000 0.00000 -0.00000 -3.14132 D120 0.00077 0.00000 0.00001 0.00001 0.00001 0.00078 D121 3.13888 0.00000 0.00000 0.00003 0.00003 3.13891 D122 -0.00212 0.00000 0.00000 0.00000 0.00001 -0.00212 D123 -0.00320 0.00000 -0.00001 0.00003 0.00002 -0.00318 D124 3.13898 0.00000 -0.00001 0.00000 -0.00001 3.13897 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.002943 0.001800 NO RMS Displacement 0.000568 0.001200 YES Predicted change in Energy=-2.995549D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.934851 8.079653 6.766570 2 9 0 -1.990295 10.803474 2.725798 3 9 0 2.429077 9.269765 -0.052639 4 8 0 1.111644 8.452700 4.496106 5 7 0 1.109558 11.302117 5.050865 6 7 0 2.129139 11.115129 5.932198 7 7 0 2.618730 12.803399 4.512224 8 7 0 -0.482257 7.376095 6.522586 9 7 0 3.724344 4.027232 11.955192 10 6 0 3.006056 12.034255 5.567353 11 6 0 1.423517 12.314701 4.217465 12 6 0 -0.094047 10.482920 5.100154 13 6 0 -0.037948 9.220530 4.181706 14 6 0 -1.342467 8.367263 4.409127 15 6 0 -1.404838 7.134149 3.484663 16 6 0 -1.453087 7.926963 5.850117 17 6 0 -2.152243 7.347250 8.117196 18 6 0 -0.849857 7.042584 7.815130 19 6 0 2.953870 4.537409 11.259172 20 6 0 0.129162 6.404055 8.712049 21 6 0 -0.124743 6.266064 10.087259 22 6 0 0.794521 5.654622 10.924569 23 6 0 2.002303 5.166934 10.399997 24 6 0 2.270765 5.302414 9.030030 25 6 0 1.342142 5.914809 8.200983 26 6 0 0.089678 9.637008 2.712010 27 6 0 1.211910 9.262394 1.965771 28 6 0 1.322013 9.651993 0.642185 29 6 0 0.360904 10.409542 -0.004219 30 6 0 -0.762168 10.790808 0.725072 31 6 0 -0.871600 10.402768 2.049550 32 1 0 3.948064 12.157445 6.080143 33 1 0 0.766245 12.662382 3.436120 34 1 0 0.926068 7.981127 5.330579 35 1 0 -2.198103 9.006730 4.188781 36 1 0 -2.694941 7.176061 9.032766 37 1 0 -1.043159 6.647466 10.515036 38 1 0 0.585879 5.557661 11.982478 39 1 0 3.200679 4.927298 8.621372 40 1 0 1.552244 6.011011 7.144476 41 1 0 1.988041 8.667827 2.425148 42 1 0 0.483929 10.692801 -1.041350 43 1 0 -1.549274 11.383073 0.276312 44 1 0 -0.945044 11.108958 4.835741 45 1 0 -0.208892 10.169497 6.136106 46 1 0 -0.546222 6.481152 3.647610 47 1 0 -2.314313 6.564832 3.685906 48 1 0 -1.419489 7.436691 2.436500 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.963791 0.000000 3 F 8.757265 5.440847 0.000000 4 O 4.654921 4.275763 4.805653 0.000000 5 N 5.448409 3.906875 5.649543 2.902920 0.000000 6 N 5.962741 5.229519 6.270056 3.191581 1.360609 7 N 7.631390 5.332366 5.775856 4.604362 2.195810 8 N 2.563150 5.332608 7.436089 2.793961 4.484807 9 N 9.364229 12.796729 13.166240 9.058087 10.364882 10 C 7.236806 5.878161 6.289644 4.190932 2.097496 11 C 6.590063 4.020322 5.340091 3.884579 1.348500 12 C 4.077107 3.055499 5.864228 2.437285 1.456770 13 C 4.046623 2.904658 4.900849 1.417735 2.530853 14 C 2.859360 3.031238 5.911549 2.457137 3.877837 15 C 3.742436 3.792438 5.636689 3.015671 5.113427 16 C 1.748949 4.280686 7.191442 2.947472 4.312496 17 C 1.724262 6.406160 9.561943 4.998728 5.973501 18 C 2.553858 6.430101 8.809854 4.105099 5.442802 19 C 8.210237 11.684468 12.273045 8.028846 9.365139 20 C 3.997586 7.725425 9.503770 4.789196 6.193259 21 C 4.713044 8.846439 10.879418 6.129521 7.228457 22 C 6.089166 10.074012 11.672194 7.018187 8.154376 23 C 6.786841 10.324958 11.237124 6.815091 8.188448 24 C 6.319395 9.389443 9.912609 5.641307 7.292365 25 C 5.003675 8.061131 8.975490 4.496681 6.245032 26 C 5.292691 2.384768 3.640184 2.372761 3.046800 27 C 6.453075 3.634100 2.357016 2.658618 3.699832 28 C 7.622416 4.079060 1.361789 4.041690 4.712166 29 C 7.882510 3.624405 2.361943 4.964450 5.187587 30 C 6.969262 2.347629 3.619731 4.816495 4.741022 31 C 5.648375 1.367243 4.073986 3.704275 3.706981 32 H 8.029575 6.953342 6.946728 4.927432 3.138170 33 H 6.766935 3.399795 5.142596 4.354801 2.139062 34 H 4.120494 4.822416 5.735735 0.976302 3.337797 35 H 2.836770 2.326326 6.282485 3.369840 4.117355 36 H 2.451465 7.309753 10.638784 6.058150 6.881430 37 H 4.436288 8.879284 11.428413 6.643009 7.493806 38 H 6.779504 10.947207 12.728751 8.043845 9.017775 39 H 7.142994 9.809865 9.730922 5.814667 7.599975 40 H 4.955413 7.419029 7.949010 3.629027 5.707449 41 H 6.590050 4.525321 2.587715 2.259030 3.821729 42 H 8.915167 4.508373 2.605030 6.006287 6.154491 43 H 7.413222 2.555468 4.516808 5.785692 5.465556 44 H 4.106594 2.374390 6.218004 3.376540 2.074844 45 H 3.492246 3.899426 6.787412 2.716764 2.049118 46 H 4.241305 4.649468 5.506415 2.712096 5.287007 47 H 3.488588 4.358083 6.617637 3.994702 6.002323 48 H 4.632411 3.427060 4.936338 3.417731 5.307778 6 7 8 9 10 6 N 0.000000 7 N 2.259709 0.000000 8 N 4.598731 6.566073 0.000000 9 N 9.437130 11.560332 7.643532 0.000000 10 C 1.321699 1.361947 5.897394 10.268050 0.000000 11 C 2.208435 1.324478 5.773681 11.569286 2.098875 12 C 2.456531 3.617934 3.438951 10.161082 3.497936 13 C 3.368976 4.472598 3.013149 10.077314 4.370701 14 C 4.682153 5.948194 2.487787 10.072315 5.804995 15 C 5.858978 7.027473 3.184127 10.378405 6.914088 16 C 4.796195 6.492248 1.303143 8.904248 6.069082 17 C 6.107485 8.094911 2.309214 7.764471 7.421440 18 C 5.385673 7.491814 1.384569 6.867006 6.696069 19 C 8.504306 10.675215 6.503872 1.156873 9.412875 20 C 5.824234 8.049105 2.472336 5.393756 7.061500 21 C 6.771850 9.019114 3.750584 4.828769 7.968907 22 C 7.518119 9.775015 4.896027 3.506344 8.619186 23 C 7.440318 9.662373 5.107616 2.585146 8.457072 24 C 6.588192 8.763357 4.262225 3.506501 7.605818 25 C 5.728008 7.917657 2.877639 4.830312 6.866749 26 C 4.088259 4.434288 4.467586 11.406875 4.733397 27 C 4.472861 4.582825 5.214680 11.554557 4.886059 28 C 5.547654 5.156553 6.558522 12.860531 5.724374 29 C 6.234225 5.588076 7.246510 13.966894 6.378005 30 C 5.964815 5.461092 6.734225 13.856059 6.260461 31 C 4.958513 4.900020 5.414830 12.644837 5.483877 32 H 2.101618 2.154705 6.533361 10.033275 1.079587 33 H 3.237573 2.146995 6.247388 12.485622 3.154908 34 H 3.410469 5.175821 1.941732 8.206652 4.561827 35 H 5.119558 6.141758 3.324115 10.963025 6.176539 36 H 6.957121 8.963110 3.352162 7.724178 8.253030 37 H 7.143241 9.345517 4.096971 5.627501 8.360215 38 H 8.359006 10.603673 5.853036 3.491836 9.431720 39 H 6.831479 8.902625 4.895460 3.492664 7.737813 40 H 5.277731 7.362246 2.527725 5.638829 6.393774 41 H 4.278855 4.675106 4.955799 10.741118 4.716212 42 H 7.177427 6.313017 8.315478 14.961290 7.199693 43 H 6.752153 6.110036 7.497355 14.775510 7.012146 44 H 3.263872 3.959329 4.122364 11.074322 4.123424 45 H 2.530255 4.191644 2.833230 9.330570 3.759879 46 H 5.818131 7.122871 3.011727 9.657918 6.865934 47 H 6.745020 7.996089 3.472942 10.549212 7.858801 48 H 6.192219 7.029752 4.192633 11.344115 7.108115 11 12 13 14 15 11 C 0.000000 12 C 2.537235 0.000000 13 C 3.422142 1.562153 0.000000 14 C 4.823864 2.551876 1.575294 0.000000 15 C 5.947664 3.942366 2.589834 1.542432 0.000000 16 C 5.494784 2.990377 2.541560 1.510812 2.495246 17 C 7.257379 4.813642 4.844327 3.930132 4.697274 18 C 6.775444 4.447276 4.313283 3.687587 4.366845 19 C 10.602541 9.086936 8.998506 8.947033 9.283554 20 C 7.537399 5.452775 5.337083 4.953283 5.496522 21 C 8.569575 6.531006 6.603935 6.175684 6.781333 22 C 9.472990 7.617469 7.672998 7.374016 7.897998 23 C 9.468330 7.793763 7.698143 7.571005 7.956154 24 C 8.546975 6.919098 6.647408 6.618270 6.900464 25 C 7.538810 5.704860 5.383960 5.253554 5.592527 26 C 3.348965 2.540188 1.532889 2.558026 3.015770 27 C 3.798879 3.608263 2.544458 3.646381 3.699166 28 C 4.459029 4.750700 3.816263 4.789555 4.674926 29 C 4.751989 5.125133 4.369760 5.152669 5.100818 30 C 4.392753 4.436499 3.865048 4.447762 4.625962 31 C 3.690922 3.149158 2.576578 3.151602 3.609399 32 H 3.141279 4.483645 5.302624 6.719188 7.786114 33 H 1.078604 2.873876 3.612336 4.882771 5.939471 34 H 4.501816 2.711586 1.945599 2.478794 3.091584 35 H 4.905061 2.727047 2.170721 1.090680 2.152118 36 H 8.158091 5.758941 5.896799 4.962477 5.696276 37 H 8.823913 6.703169 6.909570 6.350544 7.056473 38 H 10.327374 8.490398 8.640474 8.304698 8.869110 39 H 8.782165 7.356571 6.973606 7.086363 7.243394 40 H 6.951293 5.185316 4.648411 4.627462 4.837354 41 H 4.102533 3.845167 2.737811 3.888289 3.871223 42 H 5.582877 6.172209 5.451628 6.200931 6.059392 43 H 5.023754 5.118340 4.713046 5.120356 5.326137 44 H 2.728766 1.089051 2.194708 2.803004 4.223260 45 H 3.308753 1.088403 2.179320 2.741440 4.204018 46 H 6.183438 4.281180 2.836863 2.184338 1.090953 47 H 6.878584 4.720285 3.532759 2.171703 1.091680 48 H 5.920262 4.258094 2.852452 2.182466 1.091051 16 17 18 19 20 16 C 0.000000 17 C 2.442240 0.000000 18 C 2.237698 1.371231 0.000000 19 C 7.756818 6.621149 5.710137 0.000000 20 C 3.607411 2.539346 1.473316 4.236883 0.000000 21 C 4.740934 3.026692 2.508255 3.720146 1.405245 22 C 5.997111 4.407919 3.781405 2.454163 2.428908 23 C 6.344989 5.217778 4.281870 1.428273 2.808611 24 C 5.555825 4.957583 3.773918 2.453759 2.429237 25 C 4.169969 3.777518 2.495119 3.721212 1.404234 26 C 3.892569 6.283728 5.801344 10.356808 6.815718 27 C 4.896298 7.268104 6.587370 10.570109 7.406397 28 C 6.148127 8.559094 7.935816 11.897156 8.780359 29 C 6.612640 9.036090 8.599103 12.964158 9.595361 30 C 5.911435 8.272479 8.020337 12.801610 9.155866 31 C 4.572969 6.913217 6.673321 11.569520 7.834546 32 H 6.864570 8.031271 7.224405 9.266914 7.390023 33 H 5.759948 7.660331 7.305453 11.489169 8.210235 34 H 2.435823 4.200361 3.194960 7.149782 3.815305 35 H 2.116833 4.264789 4.338899 9.823852 5.714020 36 H 3.497900 1.078005 2.214675 6.620305 2.945235 37 H 4.854546 2.733020 2.735502 4.580647 2.164335 38 H 6.883082 5.063630 4.651142 2.677959 3.408911 39 H 6.191558 5.896112 4.640184 2.677856 3.409289 40 H 3.791867 4.056470 2.698891 4.589856 2.153354 41 H 4.911278 7.161375 6.304521 9.799651 6.935793 42 H 7.674256 10.100548 9.671623 13.974701 10.660581 43 H 6.559059 8.839169 8.727131 13.702723 9.938281 44 H 3.378188 5.135731 5.041946 9.982347 6.189976 45 H 2.580459 3.958082 3.606597 8.244348 4.574748 46 H 2.786362 4.827695 4.216115 8.600271 5.109856 47 H 2.698318 4.502752 4.407195 9.445557 5.590933 48 H 3.448808 5.728459 5.423050 10.265069 6.545775 21 22 23 24 25 21 C 0.000000 22 C 1.385639 0.000000 23 C 2.414584 1.404191 0.000000 24 C 2.790128 2.427473 1.402582 0.000000 25 C 2.415196 2.790252 2.414703 1.387331 0.000000 26 C 8.111938 9.154361 9.096419 7.966381 6.749241 27 C 8.759178 9.666969 9.409234 8.167397 7.078217 28 C 10.137408 11.044666 10.760736 9.496048 8.432223 29 C 10.919807 11.926261 11.765494 10.552156 9.406955 30 C 10.417782 11.525339 11.527118 10.406416 9.170210 31 C 9.070550 10.202294 10.266608 9.198651 7.929852 32 H 8.206894 8.700575 8.444783 7.648961 7.089379 33 H 9.270620 10.256040 10.305588 9.366138 8.280418 34 H 5.164461 6.059922 5.897200 4.761266 3.561181 35 H 6.826574 8.097114 8.424170 7.558468 6.179893 36 H 2.923349 4.250887 5.288668 5.307429 4.310529 37 H 1.082566 2.128503 3.388222 3.872532 3.403130 38 H 2.144451 1.082637 2.159437 3.408949 3.872879 39 H 3.872926 3.409298 2.158017 1.082799 2.146174 40 H 3.396662 3.871726 3.393146 2.138621 1.081483 41 H 8.303028 9.096376 8.709459 7.418248 6.430907 42 H 11.992181 12.987029 12.796292 11.562082 10.439658 43 H 11.156512 12.316408 12.399318 11.322310 10.052990 44 H 7.190616 8.357613 8.657681 7.851716 6.598126 45 H 5.554771 6.657350 6.935112 6.181585 4.977127 46 H 6.457011 7.445460 7.335999 6.188319 4.961842 47 H 6.772060 7.930420 8.103475 7.153762 5.846205 48 H 7.847347 8.951253 8.959785 7.851609 6.570540 26 27 28 29 30 26 C 0.000000 27 C 1.398790 0.000000 28 C 2.408952 1.384121 0.000000 29 C 2.836948 2.433315 1.383997 0.000000 30 C 2.450474 2.787897 2.376464 1.392308 0.000000 31 C 1.396172 2.376654 2.712246 2.395220 1.384484 32 H 5.708246 5.726771 6.537952 7.276149 7.261596 33 H 3.183546 3.731013 4.144561 4.132254 3.631614 34 H 3.209111 3.611825 4.992955 5.888691 5.652889 35 H 2.795003 4.078643 5.038444 5.108586 4.152364 36 H 7.332279 8.340185 9.626422 10.072769 9.263897 37 H 8.432549 9.220256 10.587464 11.259633 10.634361 38 H 10.140456 10.698195 12.079225 12.933378 12.487284 39 H 8.171919 8.188119 9.461478 10.607551 10.603607 40 H 5.910474 6.124239 7.455839 8.477629 8.331369 41 H 2.150671 1.080239 2.142693 3.403376 3.867940 42 H 3.918908 3.408635 2.149408 1.082132 2.163933 43 H 3.415777 3.869844 3.372653 2.162230 1.082450 44 H 2.783436 4.037199 4.984797 5.061610 4.127016 45 H 3.478092 4.498134 5.726661 6.171376 5.474617 46 H 3.352483 3.695256 4.751538 5.439759 5.211622 47 H 4.020685 4.761297 5.658415 5.962852 5.388374 48 H 2.682328 3.237135 3.955119 4.238484 3.822455 31 32 33 34 35 31 C 0.000000 32 H 6.523322 0.000000 33 H 3.116243 4.167708 0.000000 34 H 4.456580 5.209217 5.052590 0.000000 35 H 2.878340 7.160979 4.766303 3.480805 0.000000 36 H 7.905790 8.812587 8.567495 5.240804 5.202152 37 H 9.262622 8.656815 9.463836 5.703955 6.849928 38 H 11.147302 9.470955 11.115296 7.087783 8.965954 39 H 9.473810 7.700094 9.625218 5.032797 8.089282 40 H 7.149882 6.682170 7.655744 2.750214 5.636982 41 H 3.365805 5.420158 4.297827 3.168734 4.555113 42 H 3.387512 8.053637 4.899662 6.939030 6.114769 43 H 2.136496 8.031490 4.121001 6.576182 4.623354 44 H 2.875231 5.156585 2.701958 3.678213 2.531417 45 H 4.146509 4.608183 3.802011 2.593448 3.016796 46 H 4.247204 7.637809 6.322571 2.692573 3.065962 47 H 4.414616 8.730810 6.836106 3.900116 2.495848 48 H 3.040975 8.023234 5.751915 3.764803 2.478256 36 37 38 39 40 36 H 0.000000 37 H 2.281429 0.000000 38 H 4.699341 2.448434 0.000000 39 H 6.323331 4.955311 4.304830 0.000000 40 H 4.791823 4.301380 4.954357 2.464345 0.000000 41 H 8.235065 8.872222 10.147992 7.338613 5.433290 42 H 11.133754 12.338832 14.000005 11.575403 9.490426 43 H 9.781973 11.292191 13.248721 11.570614 9.254736 44 H 6.012058 7.222806 9.178043 8.350506 6.128276 45 H 4.850952 5.681173 7.488708 6.729218 4.627247 46 H 5.839503 6.887391 8.461945 6.418103 4.105200 47 H 5.395126 6.946918 8.846389 7.579939 5.217153 48 H 6.723498 8.125715 9.933677 8.117614 5.747069 41 42 43 44 45 41 H 0.000000 42 H 4.287129 0.000000 43 H 4.950016 2.519250 0.000000 44 H 4.513653 6.062618 4.607453 0.000000 45 H 4.566480 7.229780 6.132420 1.765066 0.000000 46 H 3.563488 6.386355 6.033290 4.794508 4.462095 47 H 4.952004 6.871479 5.951980 4.883246 4.840443 48 H 3.623132 5.130369 4.500799 4.412142 4.756139 46 47 48 46 H 0.000000 47 H 1.770484 0.000000 48 H 1.772692 1.766879 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2256800 0.0705531 0.0648332 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 3100.7101152124 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-74903.chk" B after Tr= -0.000785 0.000224 -0.000173 Rot= 1.000000 -0.000006 -0.000010 0.000017 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1671. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3625 1040. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1671. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2138 326. Error on total polarization charges = 0.02224 SCF Done: E(RB3LYP) = -1795.82702278 A.U. after 8 cycles NFock= 8 Conv=0.71D-08 -V/T= 2.0034 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000003090 0.000002741 0.000004087 2 9 -0.000002974 0.000003740 0.000001313 3 9 -0.000019839 0.000005824 0.000012629 4 8 -0.000005000 0.000001530 0.000007235 5 7 0.000022270 -0.000008203 -0.000007562 6 7 -0.000012336 0.000016453 0.000021703 7 7 -0.000005959 0.000011267 -0.000013705 8 7 0.000005631 -0.000001117 0.000008073 9 7 0.000013319 -0.000014151 0.000013111 10 6 -0.000002526 -0.000033019 -0.000005204 11 6 0.000019543 0.000026390 0.000002303 12 6 -0.000006469 -0.000005728 -0.000001523 13 6 0.000024154 0.000008575 -0.000005089 14 6 -0.000037644 -0.000014903 0.000001885 15 6 0.000012736 0.000004464 -0.000001846 16 6 0.000007380 0.000009361 -0.000007680 17 6 -0.000001177 -0.000000441 -0.000000998 18 6 -0.000000013 0.000005634 -0.000009542 19 6 -0.000015817 0.000014035 -0.000024218 20 6 -0.000004844 -0.000001903 0.000005342 21 6 -0.000003876 0.000004366 0.000003383 22 6 0.000002916 -0.000005708 0.000011726 23 6 -0.000003041 -0.000003088 0.000002716 24 6 0.000012001 -0.000006983 -0.000005423 25 6 0.000005206 -0.000004051 -0.000003960 26 6 -0.000012739 0.000004670 0.000001673 27 6 -0.000013358 0.000009722 0.000000617 28 6 0.000040837 -0.000016199 -0.000016836 29 6 -0.000024037 0.000008078 0.000011443 30 6 0.000003939 0.000002323 -0.000010902 31 6 0.000010744 -0.000011300 0.000011404 32 1 0.000000356 -0.000001678 -0.000002950 33 1 -0.000002785 -0.000004222 0.000006369 34 1 0.000000558 -0.000003294 -0.000003467 35 1 0.000001533 -0.000006212 0.000002543 36 1 0.000002141 0.000001021 0.000001309 37 1 0.000002527 -0.000001244 -0.000002252 38 1 -0.000000533 0.000000069 -0.000003012 39 1 -0.000002843 -0.000001498 -0.000002331 40 1 -0.000002355 0.000000589 -0.000000871 41 1 0.000001759 -0.000003701 -0.000002906 42 1 -0.000001099 0.000002002 -0.000002406 43 1 0.000002222 0.000001682 0.000000373 44 1 0.000003155 -0.000002217 0.000005085 45 1 0.000002465 0.000000784 -0.000004198 46 1 -0.000005979 -0.000001490 -0.000001585 47 1 -0.000003058 0.000003652 0.000001289 48 1 -0.000004004 0.000003376 0.000002856 ------------------------------------------------------------------- Cartesian Forces: Max 0.000040837 RMS 0.000009983 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000023145 RMS 0.000004871 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= -1.86D-08 DEPred=-3.00D-08 R= 6.21D-01 Trust test= 6.21D-01 RLast= 2.99D-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 --- 0.00122 0.00159 0.00232 0.00330 0.00370 Eigenvalues --- 0.00738 0.00846 0.01242 0.01521 0.01595 Eigenvalues --- 0.01761 0.01835 0.01892 0.02038 0.02055 Eigenvalues --- 0.02113 0.02121 0.02146 0.02158 0.02160 Eigenvalues --- 0.02162 0.02188 0.02194 0.02204 0.02228 Eigenvalues --- 0.02236 0.02259 0.02274 0.02285 0.02351 Eigenvalues --- 0.02424 0.02457 0.02512 0.02722 0.03677 Eigenvalues --- 0.04335 0.04478 0.04482 0.05055 0.05251 Eigenvalues --- 0.05428 0.05479 0.05621 0.05970 0.06194 Eigenvalues --- 0.07025 0.08143 0.08589 0.09719 0.12842 Eigenvalues --- 0.15614 0.15920 0.15946 0.15998 0.16000 Eigenvalues --- 0.16000 0.16001 0.16001 0.16006 0.16007 Eigenvalues --- 0.16030 0.16099 0.16237 0.16913 0.17697 Eigenvalues --- 0.18211 0.19470 0.21384 0.22036 0.22198 Eigenvalues --- 0.22421 0.22956 0.23202 0.23370 0.23593 Eigenvalues --- 0.24080 0.24415 0.24705 0.24879 0.24968 Eigenvalues --- 0.25048 0.25164 0.25233 0.25444 0.25832 Eigenvalues --- 0.27125 0.27621 0.28253 0.28437 0.29320 Eigenvalues --- 0.30258 0.32166 0.34238 0.34601 0.34712 Eigenvalues --- 0.34800 0.34829 0.35048 0.35210 0.35536 Eigenvalues --- 0.35636 0.35647 0.35678 0.35702 0.35781 Eigenvalues --- 0.35797 0.36010 0.36141 0.36244 0.37054 Eigenvalues --- 0.37350 0.38077 0.41245 0.41467 0.42171 Eigenvalues --- 0.42422 0.42900 0.44012 0.45195 0.45959 Eigenvalues --- 0.46297 0.46416 0.46679 0.46725 0.47163 Eigenvalues --- 0.48046 0.48292 0.48675 0.49250 0.50677 Eigenvalues --- 0.51430 0.52591 0.53485 0.54271 0.59260 Eigenvalues --- 0.63582 0.66265 1.31938 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-2.86053532D-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: 1.34368 -0.37025 -0.05128 0.07784 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00042599 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30503 0.00000 -0.00002 0.00001 -0.00001 3.30503 R2 3.25838 -0.00000 0.00000 0.00000 0.00001 3.25839 R3 2.58372 0.00000 0.00000 0.00000 0.00001 2.58372 R4 2.57341 -0.00002 -0.00001 -0.00003 -0.00004 2.57337 R5 2.67913 -0.00000 -0.00001 -0.00001 -0.00002 2.67911 R6 1.84494 -0.00000 -0.00001 -0.00000 -0.00001 1.84494 R7 2.57118 -0.00001 -0.00000 -0.00001 -0.00001 2.57117 R8 2.54830 0.00001 0.00001 0.00001 0.00002 2.54831 R9 2.75290 0.00001 -0.00000 0.00002 0.00002 2.75291 R10 2.49765 -0.00001 0.00000 -0.00001 -0.00001 2.49764 R11 2.57371 0.00001 -0.00000 0.00001 0.00001 2.57372 R12 2.50290 -0.00001 -0.00000 -0.00001 -0.00001 2.50289 R13 2.46258 0.00001 0.00001 0.00001 0.00002 2.46260 R14 2.61646 -0.00000 -0.00001 -0.00001 -0.00001 2.61644 R15 2.18617 0.00002 0.00000 0.00001 0.00001 2.18618 R16 2.04012 -0.00000 -0.00000 -0.00000 -0.00000 2.04012 R17 2.03827 -0.00000 -0.00000 -0.00000 -0.00000 2.03826 R18 2.95204 0.00000 0.00000 0.00001 0.00001 2.95205 R19 2.05801 -0.00000 -0.00000 -0.00001 -0.00001 2.05800 R20 2.05678 -0.00000 -0.00000 -0.00001 -0.00001 2.05677 R21 2.97687 0.00002 0.00002 0.00004 0.00006 2.97693 R22 2.89674 -0.00000 0.00000 -0.00001 -0.00001 2.89673 R23 2.91477 -0.00000 -0.00000 -0.00001 -0.00001 2.91476 R24 2.85502 -0.00001 -0.00000 -0.00001 -0.00001 2.85501 R25 2.06109 -0.00001 -0.00000 -0.00001 -0.00001 2.06107 R26 2.06160 -0.00000 -0.00000 -0.00000 -0.00001 2.06160 R27 2.06298 0.00000 -0.00000 0.00000 0.00000 2.06298 R28 2.06179 -0.00000 -0.00000 -0.00000 -0.00000 2.06179 R29 2.59125 -0.00000 -0.00000 -0.00000 -0.00000 2.59125 R30 2.03713 -0.00000 -0.00000 0.00000 0.00000 2.03713 R31 2.78416 0.00001 0.00001 0.00000 0.00001 2.78417 R32 2.69904 -0.00001 -0.00000 -0.00001 -0.00001 2.69903 R33 2.65553 0.00000 0.00000 -0.00000 0.00000 2.65553 R34 2.65362 0.00001 0.00000 0.00001 0.00001 2.65363 R35 2.61848 0.00000 0.00000 0.00001 0.00001 2.61848 R36 2.04575 -0.00000 0.00000 -0.00000 -0.00000 2.04575 R37 2.65354 0.00000 0.00000 0.00000 0.00001 2.65354 R38 2.04589 -0.00000 -0.00000 -0.00000 -0.00000 2.04588 R39 2.65050 0.00001 0.00000 0.00001 0.00001 2.65050 R40 2.62168 0.00000 -0.00000 0.00000 0.00000 2.62168 R41 2.04619 -0.00000 -0.00000 -0.00000 -0.00000 2.04619 R42 2.04371 -0.00000 -0.00000 0.00000 0.00000 2.04371 R43 2.64333 0.00000 -0.00000 0.00000 -0.00000 2.64333 R44 2.63838 -0.00001 -0.00000 -0.00001 -0.00001 2.63837 R45 2.61561 0.00000 0.00000 0.00000 0.00001 2.61561 R46 2.04136 0.00000 0.00000 0.00000 0.00001 2.04136 R47 2.61538 0.00001 0.00000 0.00001 0.00002 2.61539 R48 2.63108 -0.00001 -0.00000 -0.00001 -0.00001 2.63107 R49 2.04493 0.00000 0.00000 0.00000 0.00001 2.04494 R50 2.61629 0.00001 -0.00000 0.00001 0.00001 2.61630 R51 2.04553 -0.00000 -0.00000 -0.00000 -0.00000 2.04553 A1 1.55963 -0.00000 0.00000 0.00000 0.00000 1.55963 A2 1.87236 0.00000 0.00001 -0.00001 0.00001 1.87237 A3 1.90610 0.00000 -0.00000 0.00000 0.00000 1.90610 A4 2.11757 -0.00001 -0.00001 -0.00003 -0.00005 2.11752 A5 2.25949 0.00001 0.00001 0.00003 0.00004 2.25953 A6 1.79549 -0.00001 0.00000 -0.00001 -0.00000 1.79548 A7 1.79330 -0.00001 0.00000 -0.00001 -0.00001 1.79329 A8 1.96684 -0.00000 -0.00001 -0.00000 -0.00001 1.96683 A9 2.00192 0.00001 -0.00000 0.00001 0.00001 2.00193 A10 2.12605 -0.00000 -0.00000 0.00000 -0.00000 2.12605 A11 2.15519 -0.00001 0.00001 -0.00001 -0.00001 2.15518 A12 1.92796 0.00000 -0.00000 0.00000 0.00000 1.92796 A13 2.15061 -0.00001 -0.00001 -0.00003 -0.00004 2.15057 A14 2.20455 0.00001 0.00001 0.00002 0.00004 2.20459 A15 1.98763 0.00001 -0.00002 0.00002 0.00000 1.98763 A16 1.89035 -0.00000 0.00002 0.00002 0.00004 1.89039 A17 1.85596 -0.00000 -0.00001 -0.00004 -0.00004 1.85592 A18 1.92821 -0.00000 0.00001 0.00002 0.00002 1.92824 A19 1.90783 -0.00000 -0.00001 -0.00001 -0.00002 1.90780 A20 1.89039 0.00000 0.00000 -0.00001 -0.00001 1.89038 A21 1.91389 -0.00000 -0.00001 0.00000 -0.00001 1.91388 A22 1.92423 -0.00000 0.00000 -0.00003 -0.00002 1.92420 A23 1.86738 0.00000 -0.00001 0.00000 -0.00001 1.86738 A24 1.89980 0.00000 0.00002 0.00000 0.00002 1.89982 A25 1.92531 0.00000 0.00000 0.00001 0.00002 1.92532 A26 1.93321 -0.00000 -0.00001 0.00000 -0.00000 1.93320 A27 1.96058 -0.00000 -0.00001 -0.00002 -0.00002 1.96056 A28 1.93498 -0.00001 -0.00001 -0.00004 -0.00005 1.93493 A29 1.87854 0.00001 0.00001 0.00002 0.00003 1.87858 A30 1.91315 0.00001 0.00001 0.00003 0.00004 1.91319 A31 1.89222 -0.00000 -0.00001 -0.00001 -0.00001 1.89221 A32 1.88191 -0.00000 0.00000 0.00001 0.00001 1.88192 A33 1.93604 0.00001 0.00001 0.00003 0.00004 1.93608 A34 1.91785 -0.00000 -0.00001 -0.00002 -0.00003 1.91782 A35 1.93334 -0.00000 -0.00001 -0.00001 -0.00002 1.93332 A36 1.89230 -0.00000 0.00000 -0.00000 -0.00000 1.89229 A37 1.89656 0.00000 0.00000 0.00001 0.00001 1.89658 A38 1.88653 0.00000 -0.00000 -0.00001 -0.00001 1.88653 A39 1.97978 0.00000 0.00000 -0.00000 -0.00000 1.97978 A40 2.13693 -0.00000 0.00002 -0.00000 0.00002 2.13695 A41 2.16619 0.00000 -0.00003 0.00001 -0.00002 2.16617 A42 1.93148 0.00000 -0.00001 -0.00001 -0.00001 1.93147 A43 2.09929 0.00000 0.00000 0.00001 0.00002 2.09931 A44 2.25230 -0.00000 0.00000 -0.00001 -0.00001 2.25230 A45 1.98701 0.00000 0.00001 0.00001 0.00002 1.98702 A46 2.09011 0.00000 0.00000 0.00000 0.00001 2.09012 A47 2.20598 -0.00000 -0.00001 -0.00001 -0.00003 2.20595 A48 2.11561 0.00000 -0.00000 -0.00000 -0.00000 2.11561 A49 2.09836 -0.00000 -0.00000 -0.00001 -0.00001 2.09835 A50 2.06921 0.00000 0.00001 0.00001 0.00002 2.06922 A51 2.11160 -0.00000 -0.00000 -0.00000 -0.00001 2.11159 A52 2.10064 -0.00000 -0.00000 -0.00001 -0.00001 2.10062 A53 2.07090 0.00000 0.00001 0.00001 0.00002 2.07092 A54 2.09225 -0.00000 -0.00000 -0.00001 -0.00001 2.09224 A55 2.09687 -0.00000 0.00000 -0.00000 -0.00000 2.09687 A56 2.09405 0.00000 0.00000 0.00001 0.00001 2.09406 A57 2.09602 -0.00000 -0.00000 -0.00001 -0.00001 2.09601 A58 2.09741 -0.00001 -0.00000 -0.00001 -0.00001 2.09740 A59 2.08975 0.00001 0.00001 0.00002 0.00002 2.08978 A60 2.09233 -0.00001 -0.00000 -0.00001 -0.00001 2.09231 A61 2.09388 0.00000 0.00000 0.00001 0.00001 2.09389 A62 2.09698 0.00000 0.00000 0.00000 0.00000 2.09699 A63 2.11122 0.00000 -0.00000 -0.00000 -0.00001 2.11121 A64 2.08560 -0.00000 -0.00000 -0.00001 -0.00001 2.08558 A65 2.08634 0.00000 0.00001 0.00001 0.00002 2.08636 A66 2.10079 -0.00000 -0.00000 -0.00000 -0.00001 2.10078 A67 2.14911 0.00000 0.00000 0.00001 0.00001 2.14912 A68 2.03324 -0.00000 0.00000 -0.00000 -0.00000 2.03324 A69 2.09277 0.00001 0.00000 0.00002 0.00002 2.09279 A70 2.09089 0.00000 -0.00000 0.00000 -0.00000 2.09089 A71 2.09952 -0.00001 -0.00000 -0.00002 -0.00002 2.09950 A72 2.06414 0.00000 0.00000 0.00001 0.00001 2.06415 A73 2.07131 0.00001 0.00001 0.00002 0.00002 2.07133 A74 2.14773 -0.00001 -0.00001 -0.00002 -0.00003 2.14770 A75 2.05488 0.00000 0.00001 0.00001 0.00002 2.05490 A76 2.10826 -0.00000 -0.00001 -0.00001 -0.00001 2.10825 A77 2.12004 -0.00000 0.00000 -0.00001 -0.00001 2.12003 A78 2.08071 0.00000 -0.00000 0.00000 0.00000 2.08071 A79 2.11673 -0.00000 -0.00000 -0.00001 -0.00001 2.11672 A80 2.08574 0.00000 0.00000 0.00001 0.00001 2.08575 A81 2.08221 0.00000 0.00000 0.00001 0.00001 2.08222 A82 2.04395 -0.00000 -0.00000 -0.00001 -0.00001 2.04395 A83 2.15702 0.00000 -0.00000 -0.00000 -0.00000 2.15702 A84 3.14141 -0.00000 -0.00001 -0.00003 -0.00003 3.14138 A85 3.14196 0.00000 0.00008 -0.00001 0.00007 3.14203 D1 -0.00103 -0.00000 -0.00000 -0.00000 -0.00000 -0.00104 D2 3.11620 0.00000 0.00002 0.00004 0.00007 3.11627 D3 0.00589 0.00000 -0.00000 -0.00001 -0.00001 0.00589 D4 -3.12116 0.00000 0.00001 0.00003 0.00004 -3.12112 D5 1.32485 0.00000 0.00012 0.00007 0.00018 1.32504 D6 -0.76664 0.00000 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0.00000 0.00003 0.00005 0.00009 -1.08311 D62 1.00010 -0.00000 0.00002 0.00003 0.00005 1.00014 D63 2.32314 0.00000 -0.00018 -0.00002 -0.00020 2.32295 D64 -0.84544 0.00000 -0.00015 0.00003 -0.00012 -0.84556 D65 -1.78570 -0.00000 -0.00019 -0.00004 -0.00023 -1.78593 D66 1.32890 -0.00000 -0.00016 0.00001 -0.00016 1.32875 D67 0.27087 -0.00000 -0.00019 -0.00003 -0.00022 0.27065 D68 -2.89771 0.00000 -0.00017 0.00002 -0.00014 -2.89786 D69 -0.00951 0.00000 0.00000 0.00002 0.00002 -0.00950 D70 -3.13664 0.00000 0.00001 0.00003 0.00004 -3.13660 D71 3.11591 0.00000 -0.00002 -0.00002 -0.00004 3.11587 D72 -0.01121 0.00000 -0.00001 -0.00001 -0.00002 -0.01123 D73 2.94386 -0.00000 -0.00012 -0.00038 -0.00050 2.94336 D74 -0.20099 -0.00000 -0.00013 -0.00037 -0.00051 -0.20150 D75 -0.21297 -0.00000 -0.00013 -0.00040 -0.00053 -0.21350 D76 2.92536 -0.00000 -0.00014 -0.00039 -0.00053 2.92483 D77 3.13201 -0.00000 -0.00002 -0.00002 -0.00004 3.13197 D78 -0.02098 0.00000 -0.00002 -0.00003 -0.00005 -0.02103 D79 -0.00637 -0.00000 -0.00001 -0.00002 -0.00003 -0.00641 D80 3.12382 0.00000 -0.00002 -0.00003 -0.00005 3.12377 D81 -3.13355 0.00000 0.00002 0.00002 0.00003 -3.13351 D82 0.00078 0.00000 0.00002 0.00001 0.00003 0.00081 D83 0.00487 0.00000 0.00001 0.00002 0.00003 0.00490 D84 3.13920 0.00000 0.00001 0.00002 0.00003 3.13922 D85 0.00386 0.00000 0.00000 0.00001 0.00002 0.00388 D86 3.13909 0.00000 -0.00000 -0.00000 -0.00000 3.13909 D87 -3.12652 -0.00000 0.00001 0.00002 0.00003 -3.12649 D88 0.00871 -0.00000 0.00001 0.00001 0.00001 0.00872 D89 3.14021 -0.00000 0.00000 -0.00001 -0.00001 3.14020 D90 0.00026 -0.00000 0.00000 0.00000 0.00000 0.00027 D91 0.00497 -0.00000 0.00001 0.00001 0.00001 0.00498 D92 -3.13498 0.00000 0.00001 0.00002 0.00002 -3.13495 D93 3.14150 0.00000 -0.00000 0.00001 0.00000 3.14151 D94 0.00218 0.00000 -0.00000 0.00001 0.00001 0.00219 D95 -0.00174 0.00000 -0.00000 -0.00000 -0.00001 -0.00175 D96 -3.14107 0.00000 -0.00000 -0.00000 -0.00000 -3.14107 D97 -0.00088 -0.00000 -0.00000 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0.00000 0.00000 -0.00000 0.00000 0.00142 D116 -3.14026 -0.00000 -0.00000 -0.00001 -0.00001 -3.14027 D117 0.00019 -0.00000 -0.00000 -0.00000 -0.00000 0.00018 D118 -3.14090 -0.00000 -0.00000 -0.00001 -0.00002 -3.14091 D119 -3.14132 0.00000 0.00000 0.00001 0.00001 -3.14131 D120 0.00078 -0.00000 0.00000 -0.00001 -0.00001 0.00078 D121 3.13891 -0.00000 0.00001 -0.00002 -0.00001 3.13890 D122 -0.00212 0.00000 0.00000 0.00001 0.00001 -0.00211 D123 -0.00318 0.00000 0.00001 -0.00001 0.00000 -0.00318 D124 3.13897 0.00000 0.00000 0.00002 0.00002 3.13900 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.002401 0.001800 NO RMS Displacement 0.000426 0.001200 YES Predicted change in Energy=-1.404687D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.934790 8.079714 6.766573 2 9 0 -1.990419 10.803412 2.725627 3 9 0 2.429184 9.269870 -0.052538 4 8 0 1.111586 8.452849 4.496120 5 7 0 1.109360 11.302144 5.051048 6 7 0 2.128587 11.115315 5.932817 7 7 0 2.618797 12.803251 4.512645 8 7 0 -0.482230 7.376059 6.522487 9 7 0 3.724348 4.027093 11.955048 10 6 0 3.005761 12.034194 5.567979 11 6 0 1.423632 12.314615 4.217614 12 6 0 -0.094282 10.482973 5.100108 13 6 0 -0.038047 9.220579 4.181664 14 6 0 -1.342510 8.367159 4.409034 15 6 0 -1.404670 7.134037 3.484575 16 6 0 -1.453096 7.926908 5.850035 17 6 0 -2.152120 7.347390 8.117210 18 6 0 -0.849769 7.042654 7.815070 19 6 0 2.953926 4.537357 11.259026 20 6 0 0.129260 6.404117 8.711980 21 6 0 -0.124326 6.266773 10.087314 22 6 0 0.794926 5.655284 10.924608 23 6 0 2.002369 5.166922 10.399877 24 6 0 2.270528 5.301772 9.029784 25 6 0 1.341916 5.914217 8.200760 26 6 0 0.089613 9.637039 2.711970 27 6 0 1.211899 9.262471 1.965791 28 6 0 1.322077 9.652049 0.642202 29 6 0 0.360947 10.409547 -0.004250 30 6 0 -0.762178 10.790767 0.724971 31 6 0 -0.871667 10.402735 2.049451 32 1 0 3.947616 12.157398 6.081044 33 1 0 0.766600 12.662197 3.436027 34 1 0 0.925951 7.981132 5.330496 35 1 0 -2.198221 9.006497 4.188635 36 1 0 -2.694762 7.176247 9.032821 37 1 0 -1.042467 6.648737 10.515178 38 1 0 0.586541 5.558827 11.982612 39 1 0 3.200181 4.926134 8.621017 40 1 0 1.551752 6.009956 7.144156 41 1 0 1.988031 8.667932 2.425211 42 1 0 0.484015 10.692809 -1.041377 43 1 0 -1.549275 11.382998 0.276156 44 1 0 -0.945246 11.109011 4.835609 45 1 0 -0.209259 10.169524 6.136033 46 1 0 -0.546034 6.481090 3.647592 47 1 0 -2.314130 6.564665 3.685735 48 1 0 -1.419262 7.436591 2.436415 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.963831 0.000000 3 F 8.757224 5.440850 0.000000 4 O 4.654819 4.275772 4.805610 0.000000 5 N 5.448140 3.907038 5.649661 2.902832 0.000000 6 N 5.962198 5.229681 6.270606 3.191726 1.360605 7 N 7.631141 5.332697 5.775953 4.604124 2.195814 8 N 2.563154 5.332685 7.435981 2.793902 4.484689 9 N 9.364194 12.796847 13.166104 9.058115 10.364832 10 C 7.236344 5.878402 6.290004 4.190801 2.097487 11 C 6.589948 4.020635 5.340019 3.884350 1.348509 12 C 4.076916 3.055516 5.864236 2.437277 1.456778 13 C 4.046535 2.904679 4.900829 1.417726 2.530866 14 C 2.859365 3.031332 5.911531 2.457136 3.877884 15 C 3.742603 3.792547 5.636612 3.015631 5.113443 16 C 1.748945 4.280762 7.191385 2.947421 4.312399 17 C 1.724265 6.406200 9.561855 4.998610 5.973163 18 C 2.553849 6.430148 8.809726 4.104995 5.442541 19 C 8.210201 11.684558 12.272877 8.028835 9.365028 20 C 3.997578 7.725494 9.503629 4.789127 6.193035 21 C 4.713044 8.846346 10.879136 6.129262 7.227788 22 C 6.089162 10.073960 11.671923 7.017984 8.153809 23 C 6.786810 10.325042 11.236963 6.815068 8.188308 24 C 6.319368 9.389681 9.912596 5.641501 7.292675 25 C 5.003647 8.061375 8.975494 4.496894 6.245360 26 C 5.292644 2.384774 3.640180 2.372747 3.046924 27 C 6.453019 3.634102 2.357009 2.658593 3.699945 28 C 7.622406 4.079084 1.361768 4.041667 4.712322 29 C 7.882515 3.624400 2.361948 4.964419 5.187763 30 C 6.969290 2.347629 3.619729 4.816474 4.741213 31 C 5.648375 1.367247 4.073985 3.704259 3.707153 32 H 8.029007 6.953586 6.947251 4.927345 3.138160 33 H 6.766976 3.400133 5.142194 4.354472 2.139046 34 H 4.120358 4.822429 5.735644 0.976299 3.337791 35 H 2.836764 2.326473 6.282499 3.369851 4.117504 36 H 2.451478 7.309797 10.638695 6.058024 6.881053 37 H 4.436285 8.879023 11.428006 6.642576 7.492748 38 H 6.779506 10.947062 12.728394 8.043544 9.016963 39 H 7.142962 9.810217 9.731035 5.815043 7.600640 40 H 4.955353 7.419407 7.949172 3.629541 5.708246 41 H 6.589961 4.525328 2.587699 2.259000 3.821800 42 H 8.915188 4.508367 2.605042 6.006259 6.154672 43 H 7.413289 2.555472 4.516801 5.785676 5.465754 44 H 4.106525 2.374406 6.217974 3.376537 2.074878 45 H 3.491905 3.899387 6.787428 2.716785 2.049092 46 H 4.241438 4.649596 5.506376 2.712109 5.287020 47 H 3.488862 4.358161 6.617541 3.994683 6.002338 48 H 4.632569 3.427149 4.936227 3.417653 5.307799 6 7 8 9 10 6 N 0.000000 7 N 2.259717 0.000000 8 N 4.598490 6.565839 0.000000 9 N 9.436981 11.559955 7.643533 0.000000 10 C 1.321696 1.361955 5.897066 10.267652 0.000000 11 C 2.208439 1.324473 5.773568 11.569105 2.098870 12 C 2.456503 3.617955 3.438979 10.161226 3.497922 13 C 3.369104 4.472572 3.013139 10.077371 4.370705 14 C 4.682178 5.948243 2.487779 10.072316 5.804977 15 C 5.859041 7.027460 3.184082 10.378287 6.914044 16 C 4.795962 6.492122 1.303153 8.904250 6.068835 17 C 6.106823 8.094501 2.309220 7.764422 7.420811 18 C 5.385169 7.491424 1.384562 6.866992 6.695520 19 C 8.504070 10.674782 6.503860 1.156878 9.412399 20 C 5.823782 8.048672 2.472341 5.393737 7.060932 21 C 6.770806 9.018159 3.750546 4.828756 7.967745 22 C 7.517218 9.774109 4.896005 3.506326 8.618106 23 C 7.440022 9.661936 5.107609 2.585145 8.456563 24 C 6.588523 8.763448 4.262262 3.506504 7.605929 25 C 5.728336 7.917790 2.877689 4.830310 6.866879 26 C 4.088590 4.434422 4.467558 11.406897 4.733610 27 C 4.473325 4.582898 5.214605 11.554516 4.886323 28 C 5.548171 5.156732 6.558460 12.860463 5.724743 29 C 6.234695 5.588385 7.246467 13.966853 6.378421 30 C 5.965192 5.461462 6.734226 13.856076 6.260847 31 C 4.958812 4.900320 5.414838 12.644881 5.484172 32 H 2.101612 2.154707 6.532963 10.032728 1.079586 33 H 3.237562 2.147006 6.247324 12.485472 3.154909 34 H 3.410605 5.175658 1.941631 8.206714 4.561723 35 H 5.119624 6.141985 3.324127 10.963050 6.176647 36 H 6.956362 8.962649 3.352164 7.724089 8.252317 37 H 7.141704 9.344158 4.096882 5.627501 8.358592 38 H 8.357780 10.602460 5.852996 3.491819 9.430298 39 H 6.832327 8.903129 4.895520 3.492677 7.738434 40 H 5.278709 7.362900 2.527804 5.638847 6.394523 41 H 4.279339 4.675052 4.955684 10.741042 4.716406 42 H 7.177918 6.313353 8.315437 14.961237 7.200147 43 H 6.752491 6.110465 7.497386 14.775553 7.012546 44 H 3.263794 3.959439 4.122483 11.074524 4.123443 45 H 2.530088 4.191636 2.833250 9.330791 3.759792 46 H 5.818238 7.122794 3.011655 9.657748 6.865865 47 H 6.745037 7.996093 3.472950 10.549125 7.858742 48 H 6.192339 7.029771 4.192574 11.343975 7.108127 11 12 13 14 15 11 C 0.000000 12 C 2.537277 0.000000 13 C 3.422112 1.562158 0.000000 14 C 4.823960 2.551925 1.575325 0.000000 15 C 5.947690 3.942389 2.589836 1.542426 0.000000 16 C 5.494755 2.990357 2.541538 1.510806 2.495273 17 C 7.257146 4.813468 4.844240 3.930135 4.697393 18 C 6.775220 4.447197 4.313222 3.687571 4.366858 19 C 10.602312 9.087034 8.998529 8.947018 9.283436 20 C 7.537155 5.452765 5.337060 4.953280 5.496497 21 C 8.568894 6.530655 6.603719 6.175634 6.781415 22 C 9.472367 7.617222 7.672840 7.373982 7.898039 23 C 9.468095 7.793837 7.698156 7.570993 7.956058 24 C 8.547173 6.919502 6.647619 6.618306 6.900262 25 C 7.539046 5.705281 5.384186 5.253594 5.592325 26 C 3.349027 2.540202 1.532885 2.558046 3.015762 27 C 3.798831 3.608279 2.544448 3.646372 3.699104 28 C 4.459051 4.750730 3.816267 4.789571 4.674892 29 C 4.752127 5.125143 4.369750 5.152687 5.100810 30 C 4.392998 4.436513 3.865046 4.447806 4.626001 31 C 3.691153 3.149170 2.576576 3.151649 3.609440 32 H 3.141271 4.483622 5.302646 6.719149 7.786062 33 H 1.078602 2.873900 3.612224 4.882872 5.939471 34 H 4.501696 2.711671 1.945594 2.478714 3.091405 35 H 4.905334 2.727146 2.170768 1.090674 2.152099 36 H 8.157832 5.758746 5.896707 4.962486 5.696416 37 H 8.822875 6.702492 6.909170 6.350433 7.056634 38 H 10.326499 8.489970 8.640216 8.304640 8.869207 39 H 8.782695 7.357224 6.973969 7.086431 7.243102 40 H 6.951963 5.186081 4.648862 4.627532 4.836995 41 H 4.102384 3.845189 2.737798 3.888255 3.871112 42 H 5.583021 6.172220 5.451621 6.200953 6.059392 43 H 5.024060 5.118356 4.713052 5.120422 5.326212 44 H 2.728916 1.089047 2.194727 2.803129 4.223361 45 H 3.308789 1.088398 2.179305 2.741405 4.203976 46 H 6.183407 4.281232 2.836915 2.184360 1.090950 47 H 6.878639 4.720308 3.532758 2.171679 1.091681 48 H 5.920289 4.258083 2.852413 2.182447 1.091050 16 17 18 19 20 16 C 0.000000 17 C 2.442244 0.000000 18 C 2.237692 1.371229 0.000000 19 C 7.756808 6.621102 5.710118 0.000000 20 C 3.607418 2.539332 1.473321 4.236859 0.000000 21 C 4.740908 3.026713 2.508257 3.720138 1.405245 22 C 5.997097 4.407924 3.781408 2.454155 2.428907 23 C 6.344984 5.217738 4.281857 1.428268 2.808592 24 C 5.555854 4.957536 3.773918 2.453748 2.429237 25 C 4.170003 3.777467 2.495118 3.721197 1.404238 26 C 3.892551 6.283668 5.801284 10.356795 6.815679 27 C 4.896252 7.268020 6.587270 10.570032 7.406305 28 C 6.148107 8.559044 7.935734 11.897056 8.780272 29 C 6.612632 9.036062 8.599043 12.964086 9.595301 30 C 5.911459 8.272483 8.020319 12.801597 9.155854 31 C 4.572988 6.913204 6.673303 11.569532 7.834544 32 H 6.864262 8.030499 7.223735 9.266279 7.389310 33 H 5.759987 7.660259 7.305335 11.488983 8.210082 34 H 2.435719 4.200229 3.194844 7.149807 3.815249 35 H 2.116832 4.264794 4.338897 9.823862 5.714035 36 H 3.497907 1.078005 2.214670 6.620227 2.945204 37 H 4.854472 2.733075 2.735487 4.580654 2.164326 38 H 6.883054 5.063651 4.651144 2.677963 3.408909 39 H 6.191605 5.896052 4.640184 2.677850 3.409292 40 H 3.791908 4.056381 2.698869 4.589857 2.153350 41 H 4.911201 7.161252 6.304381 9.799535 6.935658 42 H 7.674254 10.100532 9.671569 13.974618 10.660520 43 H 6.559111 8.839213 8.727148 13.702739 9.938302 44 H 3.378276 5.135683 5.041979 9.982507 6.190059 45 H 2.580359 3.957803 3.606484 8.244519 4.574755 46 H 2.786379 4.827781 4.216098 8.600101 5.109791 47 H 2.698385 4.502985 4.407293 9.445482 5.590981 48 H 3.448819 5.728566 5.423046 10.264930 6.545733 21 22 23 24 25 21 C 0.000000 22 C 1.385643 0.000000 23 C 2.414581 1.404194 0.000000 24 C 2.790147 2.427495 1.402586 0.000000 25 C 2.415212 2.790268 2.414698 1.387332 0.000000 26 C 8.111730 9.154194 9.096400 7.966537 6.749406 27 C 8.758929 9.666751 9.409153 8.167486 7.078315 28 C 10.137174 11.044451 10.760640 9.496104 8.432293 29 C 10.919602 11.926076 11.765425 10.552233 9.407043 30 C 10.417622 11.525205 11.527106 10.406550 9.170353 31 C 9.070387 10.202168 10.266617 9.198818 7.930027 32 H 8.205508 8.699255 8.444113 7.649006 7.089440 33 H 9.270103 10.255558 10.305410 9.366310 8.280634 34 H 5.164245 6.059772 5.897210 4.761469 3.561402 35 H 6.826532 8.097092 8.424181 7.558534 6.179961 36 H 2.923395 4.250895 5.288599 5.307332 4.310432 37 H 1.082565 2.128519 3.388229 3.872550 3.403136 38 H 2.144452 1.082636 2.159446 3.408971 3.872893 39 H 3.872943 3.409318 2.158026 1.082797 2.146176 40 H 3.396670 3.871743 3.393152 2.138634 1.081484 41 H 8.302737 9.096115 8.709338 7.418303 6.430970 42 H 11.991982 12.986844 12.796215 11.562145 10.439733 43 H 11.156391 12.316311 12.399335 11.322465 10.053154 44 H 7.190380 8.357466 8.657825 7.852154 6.598578 45 H 5.554394 6.657116 6.935250 6.182083 4.977638 46 H 6.457073 7.445475 7.335854 6.188037 4.961556 47 H 6.772311 7.930605 8.103429 7.153520 5.845956 48 H 7.847393 8.951262 8.959670 7.851402 6.570342 26 27 28 29 30 26 C 0.000000 27 C 1.398789 0.000000 28 C 2.408969 1.384123 0.000000 29 C 2.836942 2.433303 1.384006 0.000000 30 C 2.450469 2.787885 2.376478 1.392301 0.000000 31 C 1.396166 2.376646 2.712266 2.395218 1.384487 32 H 5.708507 5.727133 6.538442 7.276673 7.262050 33 H 3.183418 3.730687 4.144274 4.132129 3.631700 34 H 3.209076 3.611763 4.992892 5.888627 5.652848 35 H 2.795050 4.078661 5.038493 5.108636 4.152446 36 H 7.332217 8.340099 9.626374 10.072747 9.263909 37 H 8.432177 9.219858 10.587096 11.259290 10.634055 38 H 10.140195 10.697885 12.078923 12.933106 12.487062 39 H 8.172215 8.188352 9.461661 10.607747 10.603856 40 H 5.910826 6.124526 7.456071 8.477861 8.331649 41 H 2.150672 1.080242 2.142685 3.403366 3.867932 42 H 3.918905 3.408628 2.149411 1.082135 2.163926 43 H 3.415774 3.869830 3.372660 2.162217 1.082448 44 H 2.783429 4.037183 4.984792 5.061583 4.127002 45 H 3.478085 4.498151 5.726688 6.171371 5.474602 46 H 3.352529 3.695249 4.751546 5.439792 5.211693 47 H 4.020656 4.761223 5.658359 5.962812 5.388377 48 H 2.682276 3.237025 3.955046 4.238449 3.822472 31 32 33 34 35 31 C 0.000000 32 H 6.523654 0.000000 33 H 3.116357 4.167709 0.000000 34 H 4.456550 5.209124 5.052402 0.000000 35 H 2.878425 7.161054 4.766626 3.480757 0.000000 36 H 7.905780 8.811698 8.567425 5.240670 5.202164 37 H 9.262300 8.654930 9.463023 5.703584 6.849814 38 H 11.147085 9.469237 11.114603 7.087553 8.965903 39 H 9.474100 7.700734 9.625649 5.033157 8.089384 40 H 7.150208 6.682919 7.656304 2.750732 5.637079 41 H 3.365800 5.420467 4.297418 3.168657 4.555107 42 H 3.387511 8.054219 4.899540 6.938967 6.114823 43 H 2.136503 8.031951 4.121215 6.576153 4.623459 44 H 2.875225 5.156580 2.702153 3.678303 2.531617 45 H 4.146483 4.608066 3.802072 2.593579 3.016780 46 H 4.247280 7.637738 6.322488 2.692403 3.065963 47 H 4.414623 8.730728 6.836164 3.899967 2.495774 48 H 3.040988 8.023260 5.751884 3.764605 2.478236 36 37 38 39 40 36 H 0.000000 37 H 2.281607 0.000000 38 H 4.699390 2.448455 0.000000 39 H 6.323207 4.955327 4.304850 0.000000 40 H 4.791677 4.301371 4.954372 2.464368 0.000000 41 H 8.234937 8.871789 10.147641 7.338826 5.433564 42 H 11.133746 12.338502 13.999735 11.575576 9.490634 43 H 9.782028 11.291929 13.248539 11.570874 9.255019 44 H 6.011990 7.222257 9.177721 8.351158 6.129009 45 H 4.850650 5.680412 7.488278 6.729976 4.628118 46 H 5.839604 6.887546 8.462024 6.417708 4.104709 47 H 5.395391 6.947337 8.846682 7.579540 5.216649 48 H 6.723634 8.125829 9.933736 8.117324 5.746741 41 42 43 44 45 41 H 0.000000 42 H 4.287123 0.000000 43 H 4.950006 2.519230 0.000000 44 H 4.513646 6.062588 4.607443 0.000000 45 H 4.566516 7.229777 6.132400 1.765054 0.000000 46 H 3.563422 6.386392 6.033388 4.794623 4.462096 47 H 4.951892 6.871446 5.952021 4.883352 4.840398 48 H 3.622978 5.130346 4.500861 4.412198 4.756070 46 47 48 46 H 0.000000 47 H 1.770481 0.000000 48 H 1.772698 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): 0.2256769 0.0705535 0.0648353 Standard basis: 6-311++G(d,p) (5D, 7F) 809 basis functions, 1283 primitive gaussians, 840 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3100.7125933410 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-74903.chk" B after Tr= 0.000275 0.000130 -0.000168 Rot= 1.000000 -0.000006 0.000003 -0.000007 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 996. Iteration 1 A*A^-1 deviation from orthogonality is 3.25D-15 for 1107 314. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1622. Iteration 1 A^-1*A deviation from orthogonality is 2.75D-15 for 2763 2615. Error on total polarization charges = 0.02224 SCF Done: E(RB3LYP) = -1795.82702280 A.U. after 8 cycles NFock= 8 Conv=0.75D-08 -V/T= 2.0034 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000003457 0.000002352 0.000004188 2 9 -0.000000590 0.000000842 0.000002161 3 9 -0.000011292 0.000003098 0.000006123 4 8 -0.000000892 0.000000903 0.000004736 5 7 0.000006334 0.000006996 0.000004812 6 7 0.000006623 -0.000007027 -0.000004762 7 7 0.000001362 0.000000767 -0.000016061 8 7 -0.000002023 -0.000002130 0.000003155 9 7 0.000007503 -0.000007046 0.000005516 10 6 -0.000012195 -0.000006824 0.000015133 11 6 0.000014040 0.000008705 -0.000001794 12 6 -0.000006184 -0.000005816 -0.000000027 13 6 0.000017799 0.000007086 -0.000006876 14 6 -0.000022893 -0.000008520 0.000002072 15 6 0.000005537 0.000004038 -0.000000617 16 6 0.000008648 0.000005970 -0.000003405 17 6 -0.000002115 -0.000000262 -0.000003839 18 6 0.000003198 0.000004755 -0.000002229 19 6 -0.000008933 0.000003035 -0.000012874 20 6 -0.000002455 -0.000000730 0.000002502 21 6 -0.000001905 0.000001942 0.000000255 22 6 0.000003446 -0.000003875 0.000005338 23 6 -0.000002017 -0.000000918 0.000001518 24 6 0.000005973 -0.000004062 -0.000003652 25 6 0.000001826 -0.000002451 -0.000001842 26 6 -0.000011500 0.000005606 0.000002062 27 6 -0.000005774 0.000005510 -0.000002707 28 6 0.000021026 -0.000009136 -0.000006641 29 6 -0.000013968 0.000005290 0.000005267 30 6 0.000002823 0.000001587 -0.000006717 31 6 0.000006341 -0.000004732 0.000008165 32 1 0.000001555 -0.000001360 -0.000002702 33 1 -0.000001488 -0.000001897 0.000003610 34 1 0.000002389 -0.000004167 0.000003361 35 1 0.000000224 -0.000000702 0.000001926 36 1 0.000001645 0.000001059 0.000001282 37 1 0.000002107 -0.000001299 -0.000001184 38 1 0.000000263 -0.000000595 -0.000001996 39 1 -0.000001839 -0.000001837 -0.000001753 40 1 -0.000001549 -0.000000176 -0.000001290 41 1 -0.000000069 -0.000001652 -0.000002471 42 1 -0.000001636 0.000001643 -0.000001089 43 1 0.000000726 0.000001767 0.000000684 44 1 0.000001408 -0.000000490 0.000002113 45 1 0.000001810 0.000000883 -0.000001487 46 1 -0.000004033 -0.000000524 -0.000000895 47 1 -0.000002667 0.000002165 0.000000882 48 1 -0.000003131 0.000002226 0.000002045 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022893 RMS 0.000005737 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000014145 RMS 0.000002738 Search for a local minimum. Step number 19 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 DE= -1.98D-08 DEPred=-1.40D-08 R= 1.41D+00 Trust test= 1.41D+00 RLast= 1.56D-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 --- 0.00128 0.00157 0.00231 0.00319 0.00364 Eigenvalues --- 0.00736 0.00849 0.01244 0.01543 0.01601 Eigenvalues --- 0.01761 0.01841 0.01936 0.02041 0.02056 Eigenvalues --- 0.02113 0.02120 0.02142 0.02158 0.02158 Eigenvalues --- 0.02161 0.02188 0.02193 0.02203 0.02228 Eigenvalues --- 0.02237 0.02257 0.02274 0.02285 0.02352 Eigenvalues --- 0.02448 0.02453 0.02647 0.02739 0.03767 Eigenvalues --- 0.04327 0.04433 0.05027 0.05276 0.05398 Eigenvalues --- 0.05440 0.05570 0.05943 0.06163 0.06193 Eigenvalues --- 0.07216 0.08147 0.08602 0.09733 0.12795 Eigenvalues --- 0.14676 0.15766 0.15935 0.15962 0.15999 Eigenvalues --- 0.16000 0.16000 0.16001 0.16002 0.16007 Eigenvalues --- 0.16012 0.16062 0.16139 0.16921 0.17487 Eigenvalues --- 0.18107 0.19202 0.20772 0.22029 0.22114 Eigenvalues --- 0.22414 0.22785 0.22962 0.23252 0.23621 Eigenvalues --- 0.23991 0.24386 0.24545 0.24729 0.24933 Eigenvalues --- 0.24990 0.25055 0.25317 0.25404 0.25734 Eigenvalues --- 0.27143 0.28168 0.28343 0.28801 0.29324 Eigenvalues --- 0.30309 0.32132 0.34135 0.34585 0.34719 Eigenvalues --- 0.34752 0.34842 0.35071 0.35155 0.35453 Eigenvalues --- 0.35615 0.35646 0.35679 0.35695 0.35713 Eigenvalues --- 0.35792 0.35973 0.36143 0.36245 0.36688 Eigenvalues --- 0.37122 0.37720 0.41021 0.41457 0.41820 Eigenvalues --- 0.42179 0.42832 0.44287 0.45193 0.45810 Eigenvalues --- 0.46311 0.46387 0.46453 0.46707 0.47298 Eigenvalues --- 0.47647 0.48167 0.48835 0.49383 0.50158 Eigenvalues --- 0.51314 0.51454 0.53150 0.54417 0.59263 Eigenvalues --- 0.63761 0.64304 1.30460 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-6.68383862D-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: 1.24199 -0.08719 -0.15479 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00020781 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30503 0.00000 -0.00001 0.00002 0.00001 3.30503 R2 3.25839 -0.00000 0.00000 -0.00001 -0.00000 3.25839 R3 2.58372 0.00000 0.00000 0.00000 0.00000 2.58373 R4 2.57337 -0.00001 -0.00001 -0.00003 -0.00004 2.57333 R5 2.67911 0.00001 -0.00000 0.00000 -0.00000 2.67911 R6 1.84494 0.00000 -0.00000 0.00000 0.00000 1.84494 R7 2.57117 -0.00000 -0.00000 -0.00001 -0.00001 2.57116 R8 2.54831 0.00001 0.00000 0.00001 0.00002 2.54833 R9 2.75291 0.00001 0.00000 0.00002 0.00002 2.75293 R10 2.49764 -0.00001 0.00000 -0.00001 -0.00001 2.49763 R11 2.57372 0.00001 -0.00000 0.00002 0.00002 2.57374 R12 2.50289 -0.00001 -0.00000 -0.00001 -0.00001 2.50288 R13 2.46260 0.00000 0.00001 -0.00000 0.00001 2.46261 R14 2.61644 -0.00000 -0.00000 -0.00001 -0.00001 2.61643 R15 2.18618 0.00001 0.00000 0.00001 0.00001 2.18619 R16 2.04012 -0.00000 -0.00000 -0.00000 -0.00000 2.04012 R17 2.03826 -0.00000 -0.00000 -0.00000 -0.00000 2.03826 R18 2.95205 -0.00000 0.00000 -0.00001 -0.00000 2.95205 R19 2.05800 -0.00000 -0.00000 -0.00000 -0.00001 2.05800 R20 2.05677 -0.00000 -0.00000 -0.00001 -0.00001 2.05677 R21 2.97693 0.00001 0.00001 0.00006 0.00007 2.97700 R22 2.89673 -0.00000 0.00000 -0.00000 -0.00000 2.89673 R23 2.91476 -0.00000 -0.00000 -0.00001 -0.00001 2.91475 R24 2.85501 -0.00000 -0.00000 -0.00001 -0.00001 2.85500 R25 2.06107 -0.00000 -0.00000 -0.00001 -0.00001 2.06106 R26 2.06160 -0.00000 -0.00000 -0.00000 -0.00001 2.06159 R27 2.06298 0.00000 -0.00000 0.00000 0.00000 2.06298 R28 2.06179 -0.00000 -0.00000 -0.00000 -0.00000 2.06178 R29 2.59125 0.00000 -0.00000 0.00000 0.00000 2.59125 R30 2.03713 -0.00000 -0.00000 -0.00000 -0.00000 2.03713 R31 2.78417 0.00000 0.00000 0.00001 0.00001 2.78418 R32 2.69903 -0.00000 -0.00000 -0.00001 -0.00001 2.69902 R33 2.65553 0.00000 0.00000 0.00000 0.00000 2.65553 R34 2.65363 0.00000 0.00000 0.00001 0.00001 2.65363 R35 2.61848 0.00000 0.00000 0.00000 0.00001 2.61849 R36 2.04575 -0.00000 0.00000 -0.00001 -0.00001 2.04575 R37 2.65354 0.00000 0.00000 0.00000 0.00000 2.65355 R38 2.04588 -0.00000 -0.00000 -0.00000 -0.00000 2.04588 R39 2.65050 0.00000 0.00000 0.00001 0.00001 2.65051 R40 2.62168 0.00000 0.00000 0.00000 0.00000 2.62168 R41 2.04619 -0.00000 -0.00000 -0.00000 -0.00000 2.04619 R42 2.04371 0.00000 0.00000 0.00000 0.00000 2.04371 R43 2.64333 0.00000 -0.00000 0.00001 0.00000 2.64333 R44 2.63837 -0.00001 0.00000 -0.00002 -0.00002 2.63835 R45 2.61561 -0.00000 0.00000 0.00000 0.00000 2.61562 R46 2.04136 0.00000 0.00000 0.00000 0.00000 2.04137 R47 2.61539 0.00001 0.00000 0.00002 0.00002 2.61541 R48 2.63107 -0.00001 -0.00000 -0.00002 -0.00002 2.63105 R49 2.04494 0.00000 0.00000 0.00000 0.00001 2.04495 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0.00001 -3.14106 D97 -0.00089 -0.00000 -0.00000 -0.00000 -0.00001 -0.00089 D98 -3.13521 -0.00000 -0.00000 -0.00001 -0.00001 -3.13522 D99 3.13843 -0.00000 -0.00000 -0.00000 -0.00001 3.13842 D100 0.00411 -0.00000 -0.00000 -0.00001 -0.00001 0.00409 D101 -3.13328 0.00000 -0.00000 0.00002 0.00002 -3.13327 D102 0.01088 0.00000 -0.00000 0.00004 0.00004 0.01092 D103 -0.00068 0.00000 0.00000 -0.00000 0.00000 -0.00068 D104 -3.13970 0.00000 0.00000 0.00002 0.00002 -3.13968 D105 -0.00634 -0.00000 0.00000 -0.00001 -0.00001 -0.00635 D106 3.13466 0.00000 0.00000 -0.00002 -0.00002 3.13465 D107 -3.13867 -0.00000 -0.00000 0.00001 0.00000 -3.13867 D108 0.00233 0.00000 -0.00000 0.00000 -0.00000 0.00233 D109 3.14060 -0.00000 -0.00000 -0.00000 -0.00000 3.14060 D110 -0.00117 -0.00000 -0.00000 -0.00001 -0.00001 -0.00117 D111 -0.00358 -0.00000 -0.00000 -0.00002 -0.00002 -0.00360 D112 3.13784 -0.00000 -0.00000 -0.00002 -0.00002 3.13782 D113 -3.14035 0.00000 -0.00000 0.00000 0.00000 -3.14034 D114 0.00115 -0.00000 -0.00000 -0.00000 -0.00001 0.00114 D115 0.00142 0.00000 -0.00000 0.00001 0.00001 0.00143 D116 -3.14027 0.00000 -0.00000 0.00000 -0.00000 -3.14027 D117 0.00018 -0.00000 -0.00000 -0.00000 -0.00000 0.00018 D118 -3.14091 -0.00000 -0.00000 -0.00001 -0.00001 -3.14093 D119 -3.14131 0.00000 0.00000 0.00000 0.00001 -3.14131 D120 0.00078 -0.00000 0.00000 -0.00001 -0.00001 0.00077 D121 3.13890 0.00000 0.00000 -0.00001 -0.00000 3.13890 D122 -0.00211 -0.00000 0.00000 -0.00000 0.00000 -0.00211 D123 -0.00318 0.00000 0.00000 0.00000 0.00001 -0.00317 D124 3.13900 -0.00000 0.00000 0.00001 0.00001 3.13901 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001034 0.001800 YES RMS Displacement 0.000208 0.001200 YES Predicted change in Energy=-5.468996D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,16) 1.7489 -DE/DX = 0.0 ! ! R2 R(1,17) 1.7243 -DE/DX = 0.0 ! ! R3 R(2,31) 1.3672 -DE/DX = 0.0 ! ! R4 R(3,28) 1.3618 -DE/DX = 0.0 ! ! R5 R(4,13) 1.4177 -DE/DX = 0.0 ! ! R6 R(4,34) 0.9763 -DE/DX = 0.0 ! ! R7 R(5,6) 1.3606 -DE/DX = 0.0 ! ! R8 R(5,11) 1.3485 -DE/DX = 0.0 ! ! R9 R(5,12) 1.4568 -DE/DX = 0.0 ! ! R10 R(6,10) 1.3217 -DE/DX = 0.0 ! ! R11 R(7,10) 1.362 -DE/DX = 0.0 ! ! R12 R(7,11) 1.3245 -DE/DX = 0.0 ! ! R13 R(8,16) 1.3032 -DE/DX = 0.0 ! ! R14 R(8,18) 1.3846 -DE/DX = 0.0 ! ! R15 R(9,19) 1.1569 -DE/DX = 0.0 ! ! R16 R(10,32) 1.0796 -DE/DX = 0.0 ! ! R17 R(11,33) 1.0786 -DE/DX = 0.0 ! ! R18 R(12,13) 1.5622 -DE/DX = 0.0 ! ! R19 R(12,44) 1.089 -DE/DX = 0.0 ! ! R20 R(12,45) 1.0884 -DE/DX = 0.0 ! ! R21 R(13,14) 1.5753 -DE/DX = 0.0 ! ! R22 R(13,26) 1.5329 -DE/DX = 0.0 ! ! R23 R(14,15) 1.5424 -DE/DX = 0.0 ! ! R24 R(14,16) 1.5108 -DE/DX = 0.0 ! ! R25 R(14,35) 1.0907 -DE/DX = 0.0 ! ! R26 R(15,46) 1.0909 -DE/DX = 0.0 ! ! R27 R(15,47) 1.0917 -DE/DX = 0.0 ! ! R28 R(15,48) 1.0911 -DE/DX = 0.0 ! ! R29 R(17,18) 1.3712 -DE/DX = 0.0 ! ! R30 R(17,36) 1.078 -DE/DX = 0.0 ! ! R31 R(18,20) 1.4733 -DE/DX = 0.0 ! ! R32 R(19,23) 1.4283 -DE/DX = 0.0 ! ! R33 R(20,21) 1.4052 -DE/DX = 0.0 ! ! R34 R(20,25) 1.4042 -DE/DX = 0.0 ! ! R35 R(21,22) 1.3856 -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) 89.3603 -DE/DX = 0.0 ! ! A2 A(13,4,34) 107.2788 -DE/DX = 0.0 ! ! A3 A(6,5,11) 109.2112 -DE/DX = 0.0 ! ! A4 A(6,5,12) 121.3251 -DE/DX = 0.0 ! ! A5 A(11,5,12) 129.4617 -DE/DX = 0.0 ! ! A6 A(5,6,10) 102.8736 -DE/DX = 0.0 ! ! A7 A(10,7,11) 102.7482 -DE/DX = 0.0 ! ! A8 A(16,8,18) 112.6909 -DE/DX = 0.0 ! ! A9 A(6,10,7) 114.7022 -DE/DX = 0.0 ! ! A10 A(6,10,32) 121.8137 -DE/DX = 0.0 ! ! A11 A(7,10,32) 123.4827 -DE/DX = 0.0 ! ! A12 A(5,11,7) 110.4642 -DE/DX = 0.0 ! ! A13 A(5,11,33) 123.2187 -DE/DX = 0.0 ! ! A14 A(7,11,33) 126.3137 -DE/DX = 0.0 ! ! A15 A(5,12,13) 113.883 -DE/DX = 0.0 ! ! A16 A(5,12,44) 108.3113 -DE/DX = 0.0 ! ! A17 A(5,12,45) 106.3365 -DE/DX = 0.0 ! ! A18 A(13,12,44) 110.4798 -DE/DX = 0.0 ! ! A19 A(13,12,45) 109.309 -DE/DX = 0.0 ! ! A20 A(44,12,45) 108.3107 -DE/DX = 0.0 ! ! A21 A(4,13,12) 109.6574 -DE/DX = 0.0 ! ! A22 A(4,13,14) 110.2486 -DE/DX = 0.0 ! ! A23 A(4,13,26) 106.9927 -DE/DX = 0.0 ! ! A24 A(12,13,14) 108.8517 -DE/DX = 0.0 ! ! A25 A(12,13,26) 110.3128 -DE/DX = 0.0 ! ! A26 A(14,13,26) 110.7644 -DE/DX = 0.0 ! ! A27 A(13,14,15) 112.3319 -DE/DX = 0.0 ! ! A28 A(13,14,16) 110.8633 -DE/DX = 0.0 ! ! A29 A(13,14,35) 107.6345 -DE/DX = 0.0 ! ! A30 A(15,14,16) 109.6178 -DE/DX = 0.0 ! ! A31 A(15,14,35) 108.4154 -DE/DX = 0.0 ! ! A32 A(16,14,35) 107.826 -DE/DX = 0.0 ! ! A33 A(14,15,46) 110.9293 -DE/DX = 0.0 ! ! A34 A(14,15,47) 109.883 -DE/DX = 0.0 ! ! A35 A(14,15,48) 110.7711 -DE/DX = 0.0 ! ! A36 A(46,15,47) 108.4205 -DE/DX = 0.0 ! ! A37 A(46,15,48) 108.6659 -DE/DX = 0.0 ! ! A38 A(47,15,48) 108.09 -DE/DX = 0.0 ! ! A39 A(1,16,8) 113.4333 -DE/DX = 0.0 ! ! A40 A(1,16,14) 122.4383 -DE/DX = 0.0 ! ! A41 A(8,16,14) 124.1127 -DE/DX = 0.0 ! ! A42 A(1,17,18) 110.6651 -DE/DX = 0.0 ! ! A43 A(1,17,36) 120.2815 -DE/DX = 0.0 ! ! A44 A(18,17,36) 129.0471 -DE/DX = 0.0 ! ! A45 A(8,18,17) 113.848 -DE/DX = 0.0 ! ! A46 A(8,18,20) 119.755 -DE/DX = 0.0 ! ! A47 A(17,18,20) 126.3919 -DE/DX = 0.0 ! ! A48 A(18,20,21) 121.2152 -DE/DX = 0.0 ! ! A49 A(18,20,25) 120.2267 -DE/DX = 0.0 ! ! A50 A(21,20,25) 118.5578 -DE/DX = 0.0 ! ! A51 A(20,21,22) 120.9852 -DE/DX = 0.0 ! ! A52 A(20,21,37) 120.3568 -DE/DX = 0.0 ! ! A53 A(22,21,37) 118.6548 -DE/DX = 0.0 ! ! A54 A(21,22,23) 119.8764 -DE/DX = 0.0 ! ! A55 A(21,22,38) 120.1418 -DE/DX = 0.0 ! ! A56 A(23,22,38) 119.9808 -DE/DX = 0.0 ! ! A57 A(19,23,22) 120.0925 -DE/DX = 0.0 ! ! A58 A(19,23,24) 120.1722 -DE/DX = 0.0 ! ! A59 A(22,23,24) 119.7353 -DE/DX = 0.0 ! ! A60 A(23,24,25) 119.8806 -DE/DX = 0.0 ! ! A61 A(23,24,39) 119.9708 -DE/DX = 0.0 ! ! A62 A(25,24,39) 120.1484 -DE/DX = 0.0 ! ! A63 A(20,25,24) 120.9637 -DE/DX = 0.0 ! ! A64 A(20,25,40) 119.4951 -DE/DX = 0.0 ! ! A65 A(24,25,40) 119.5399 -DE/DX = 0.0 ! ! A66 A(13,26,27) 120.366 -DE/DX = 0.0 ! ! A67 A(13,26,31) 123.1357 -DE/DX = 0.0 ! ! A68 A(27,26,31) 116.4961 -DE/DX = 0.0 ! ! A69 A(26,27,28) 119.9082 -DE/DX = 0.0 ! ! A70 A(26,27,41) 119.7994 -DE/DX = 0.0 ! ! A71 A(28,27,41) 120.2923 -DE/DX = 0.0 ! ! A72 A(3,28,27) 118.2673 -DE/DX = 0.0 ! ! A73 A(3,28,29) 118.6786 -DE/DX = 0.0 ! ! A74 A(27,28,29) 123.0541 -DE/DX = 0.0 ! ! A75 A(28,29,30) 117.7372 -DE/DX = 0.0 ! ! A76 A(28,29,42) 120.7939 -DE/DX = 0.0 ! ! A77 A(30,29,42) 121.4689 -DE/DX = 0.0 ! ! A78 A(29,30,31) 119.2161 -DE/DX = 0.0 ! ! A79 A(29,30,43) 121.2791 -DE/DX = 0.0 ! ! A80 A(31,30,43) 119.5048 -DE/DX = 0.0 ! ! A81 A(2,31,26) 119.3024 -DE/DX = 0.0 ! ! A82 A(2,31,30) 117.1095 -DE/DX = 0.0 ! ! A83 A(26,31,30) 123.5881 -DE/DX = 0.0 ! ! A84 L(9,19,23,38,-1) 179.9878 -DE/DX = 0.0 ! ! A85 L(9,19,23,38,-2) 180.0251 -DE/DX = 0.0 ! ! D1 D(17,1,16,8) -0.0594 -DE/DX = 0.0 ! ! D2 D(17,1,16,14) 178.5491 -DE/DX = 0.0 ! ! D3 D(16,1,17,18) 0.3372 -DE/DX = 0.0 ! ! D4 D(16,1,17,36) -178.8268 -DE/DX = 0.0 ! ! D5 D(34,4,13,12) 75.919 -DE/DX = 0.0 ! ! D6 D(34,4,13,14) -43.9151 -DE/DX = 0.0 ! ! D7 D(34,4,13,26) -164.4365 -DE/DX = 0.0 ! ! D8 D(11,5,6,10) -0.2374 -DE/DX = 0.0 ! ! D9 D(12,5,6,10) -179.7644 -DE/DX = 0.0 ! ! D10 D(6,5,11,7) 0.2303 -DE/DX = 0.0 ! ! D11 D(6,5,11,33) -179.1421 -DE/DX = 0.0 ! ! D12 D(12,5,11,7) 179.7069 -DE/DX = 0.0 ! ! D13 D(12,5,11,33) 0.3345 -DE/DX = 0.0 ! ! D14 D(6,5,12,13) -92.3922 -DE/DX = 0.0 ! ! D15 D(6,5,12,44) 144.2693 -DE/DX = 0.0 ! ! D16 D(6,5,12,45) 28.0472 -DE/DX = 0.0 ! ! D17 D(11,5,12,13) 88.1863 -DE/DX = 0.0 ! ! D18 D(11,5,12,44) -35.1521 -DE/DX = 0.0 ! ! D19 D(11,5,12,45) -151.3742 -DE/DX = 0.0 ! ! D20 D(5,6,10,7) 0.1757 -DE/DX = 0.0 ! ! D21 D(5,6,10,32) 179.7588 -DE/DX = 0.0 ! ! D22 D(11,7,10,6) -0.0438 -DE/DX = 0.0 ! ! D23 D(11,7,10,32) -179.619 -DE/DX = 0.0 ! ! D24 D(10,7,11,5) -0.1141 -DE/DX = 0.0 ! ! D25 D(10,7,11,33) 179.2343 -DE/DX = 0.0 ! ! D26 D(18,8,16,1) -0.2367 -DE/DX = 0.0 ! ! D27 D(18,8,16,14) -178.8182 -DE/DX = 0.0 ! ! D28 D(16,8,18,17) 0.5105 -DE/DX = 0.0 ! ! D29 D(16,8,18,20) 179.7407 -DE/DX = 0.0 ! ! D30 D(5,12,13,4) 54.9745 -DE/DX = 0.0 ! ! D31 D(5,12,13,14) 175.6589 -DE/DX = 0.0 ! ! D32 D(5,12,13,26) -62.6156 -DE/DX = 0.0 ! ! D33 D(44,12,13,4) 177.1257 -DE/DX = 0.0 ! ! D34 D(44,12,13,14) -62.1899 -DE/DX = 0.0 ! ! D35 D(44,12,13,26) 59.5356 -DE/DX = 0.0 ! ! D36 D(45,12,13,4) -63.7823 -DE/DX = 0.0 ! ! D37 D(45,12,13,14) 56.9021 -DE/DX = 0.0 ! ! D38 D(45,12,13,26) 178.6276 -DE/DX = 0.0 ! ! D39 D(4,13,14,15) -62.6415 -DE/DX = 0.0 ! ! D40 D(4,13,14,16) 60.3829 -DE/DX = 0.0 ! ! D41 D(4,13,14,35) 178.0877 -DE/DX = 0.0 ! ! D42 D(12,13,14,15) 177.0385 -DE/DX = 0.0 ! ! D43 D(12,13,14,16) -59.9371 -DE/DX = 0.0 ! ! D44 D(12,13,14,35) 57.7677 -DE/DX = 0.0 ! ! D45 D(26,13,14,15) 55.5881 -DE/DX = 0.0 ! ! D46 D(26,13,14,16) 178.6125 -DE/DX = 0.0 ! ! D47 D(26,13,14,35) -63.6827 -DE/DX = 0.0 ! ! D48 D(4,13,26,27) -0.9375 -DE/DX = 0.0 ! ! D49 D(4,13,26,31) 179.6128 -DE/DX = 0.0 ! ! D50 D(12,13,26,27) 118.2845 -DE/DX = 0.0 ! ! D51 D(12,13,26,31) -61.1651 -DE/DX = 0.0 ! ! D52 D(14,13,26,27) -121.1295 -DE/DX = 0.0 ! ! D53 D(14,13,26,31) 59.4209 -DE/DX = 0.0 ! ! D54 D(13,14,15,46) 59.2569 -DE/DX = 0.0 ! ! D55 D(13,14,15,47) 179.1293 -DE/DX = 0.0 ! ! D56 D(13,14,15,48) -61.5091 -DE/DX = 0.0 ! ! D57 D(16,14,15,46) -64.4648 -DE/DX = 0.0 ! ! D58 D(16,14,15,47) 55.4076 -DE/DX = 0.0 ! ! D59 D(16,14,15,48) 174.7692 -DE/DX = 0.0 ! ! D60 D(35,14,15,46) 178.07 -DE/DX = 0.0 ! ! D61 D(35,14,15,47) -62.0576 -DE/DX = 0.0 ! ! D62 D(35,14,15,48) 57.304 -DE/DX = 0.0 ! ! D63 D(13,14,16,1) 133.095 -DE/DX = 0.0 ! ! D64 D(13,14,16,8) -48.4471 -DE/DX = 0.0 ! ! D65 D(15,14,16,1) -102.3262 -DE/DX = 0.0 ! ! D66 D(15,14,16,8) 76.1317 -DE/DX = 0.0 ! ! D67 D(35,14,16,1) 15.5071 -DE/DX = 0.0 ! ! D68 D(35,14,16,8) -166.035 -DE/DX = 0.0 ! ! D69 D(1,17,18,8) -0.544 -DE/DX = 0.0 ! ! D70 D(1,17,18,20) -179.7138 -DE/DX = 0.0 ! ! D71 D(36,17,18,8) 178.5264 -DE/DX = 0.0 ! ! D72 D(36,17,18,20) -0.6433 -DE/DX = 0.0 ! ! D73 D(8,18,20,21) 168.642 -DE/DX = 0.0 ! ! D74 D(8,18,20,25) -11.545 -DE/DX = 0.0 ! ! D75 D(17,18,20,21) -12.2327 -DE/DX = 0.0 ! ! D76 D(17,18,20,25) 167.5803 -DE/DX = 0.0 ! ! D77 D(18,20,21,22) 179.4489 -DE/DX = 0.0 ! ! D78 D(18,20,21,37) -1.2051 -DE/DX = 0.0 ! ! D79 D(25,20,21,22) -0.3671 -DE/DX = 0.0 ! ! D80 D(25,20,21,37) 178.9789 -DE/DX = 0.0 ! ! D81 D(18,20,25,24) -179.5372 -DE/DX = 0.0 ! ! D82 D(18,20,25,40) 0.0464 -DE/DX = 0.0 ! ! D83 D(21,20,25,24) 0.2807 -DE/DX = 0.0 ! ! D84 D(21,20,25,40) 179.8643 -DE/DX = 0.0 ! ! D85 D(20,21,22,23) 0.222 -DE/DX = 0.0 ! ! D86 D(20,21,22,38) 179.8564 -DE/DX = 0.0 ! ! D87 D(37,21,22,23) -179.1348 -DE/DX = 0.0 ! ! D88 D(37,21,22,38) 0.4995 -DE/DX = 0.0 ! ! D89 D(21,22,23,19) 179.9201 -DE/DX = 0.0 ! ! D90 D(21,22,23,24) 0.0154 -DE/DX = 0.0 ! ! D91 D(38,22,23,19) 0.2852 -DE/DX = 0.0 ! ! D92 D(38,22,23,24) -179.6195 -DE/DX = 0.0 ! ! D93 D(19,23,24,25) 179.995 -DE/DX = 0.0 ! ! D94 D(19,23,24,39) 0.1253 -DE/DX = 0.0 ! ! D95 D(22,23,24,25) -0.1003 -DE/DX = 0.0 ! ! D96 D(22,23,24,39) -179.97 -DE/DX = 0.0 ! ! D97 D(23,24,25,20) -0.0509 -DE/DX = 0.0 ! ! D98 D(23,24,25,40) -179.6343 -DE/DX = 0.0 ! ! D99 D(39,24,25,20) 179.8186 -DE/DX = 0.0 ! ! D100 D(39,24,25,40) 0.2352 -DE/DX = 0.0 ! ! D101 D(13,26,27,28) -179.524 -DE/DX = 0.0 ! ! D102 D(13,26,27,41) 0.6234 -DE/DX = 0.0 ! ! D103 D(31,26,27,28) -0.039 -DE/DX = 0.0 ! ! D104 D(31,26,27,41) -179.8916 -DE/DX = 0.0 ! ! D105 D(13,26,31,2) -0.3633 -DE/DX = 0.0 ! ! D106 D(13,26,31,30) 179.6029 -DE/DX = 0.0 ! ! D107 D(27,26,31,2) -179.8326 -DE/DX = 0.0 ! ! D108 D(27,26,31,30) 0.1335 -DE/DX = 0.0 ! ! D109 D(26,27,28,3) 179.9432 -DE/DX = 0.0 ! ! D110 D(26,27,28,29) -0.0669 -DE/DX = 0.0 ! ! D111 D(41,27,28,3) -0.2049 -DE/DX = 0.0 ! ! D112 D(41,27,28,29) 179.785 -DE/DX = 0.0 ! ! D113 D(3,28,29,30) -179.9287 -DE/DX = 0.0 ! ! D114 D(3,28,29,42) 0.0657 -DE/DX = 0.0 ! ! D115 D(27,28,29,30) 0.0815 -DE/DX = 0.0 ! ! D116 D(27,28,29,42) -179.9242 -DE/DX = 0.0 ! ! D117 D(28,29,30,31) 0.0105 -DE/DX = 0.0 ! ! D118 D(28,29,30,43) -179.9611 -DE/DX = 0.0 ! ! D119 D(42,29,30,31) -179.9839 -DE/DX = 0.0 ! ! D120 D(42,29,30,43) 0.0446 -DE/DX = 0.0 ! ! D121 D(29,30,31,2) 179.846 -DE/DX = 0.0 ! ! D122 D(29,30,31,26) -0.1208 -DE/DX = 0.0 ! ! D123 D(43,30,31,2) -0.182 -DE/DX = 0.0 ! ! D124 D(43,30,31,26) 179.8512 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.934790 8.079714 6.766573 2 9 0 -1.990419 10.803412 2.725627 3 9 0 2.429184 9.269870 -0.052538 4 8 0 1.111586 8.452849 4.496120 5 7 0 1.109360 11.302144 5.051048 6 7 0 2.128587 11.115315 5.932817 7 7 0 2.618797 12.803251 4.512645 8 7 0 -0.482230 7.376059 6.522487 9 7 0 3.724348 4.027093 11.955048 10 6 0 3.005761 12.034194 5.567979 11 6 0 1.423632 12.314615 4.217614 12 6 0 -0.094282 10.482973 5.100108 13 6 0 -0.038047 9.220579 4.181664 14 6 0 -1.342510 8.367159 4.409034 15 6 0 -1.404670 7.134037 3.484575 16 6 0 -1.453096 7.926908 5.850035 17 6 0 -2.152120 7.347390 8.117210 18 6 0 -0.849769 7.042654 7.815070 19 6 0 2.953926 4.537357 11.259026 20 6 0 0.129260 6.404117 8.711980 21 6 0 -0.124326 6.266773 10.087314 22 6 0 0.794926 5.655284 10.924608 23 6 0 2.002369 5.166922 10.399877 24 6 0 2.270528 5.301772 9.029784 25 6 0 1.341916 5.914217 8.200760 26 6 0 0.089613 9.637039 2.711970 27 6 0 1.211899 9.262471 1.965791 28 6 0 1.322077 9.652049 0.642202 29 6 0 0.360947 10.409547 -0.004250 30 6 0 -0.762178 10.790767 0.724971 31 6 0 -0.871667 10.402735 2.049451 32 1 0 3.947616 12.157398 6.081044 33 1 0 0.766600 12.662197 3.436027 34 1 0 0.925951 7.981132 5.330496 35 1 0 -2.198221 9.006497 4.188635 36 1 0 -2.694762 7.176247 9.032821 37 1 0 -1.042467 6.648737 10.515178 38 1 0 0.586541 5.558827 11.982612 39 1 0 3.200181 4.926134 8.621017 40 1 0 1.551752 6.009956 7.144156 41 1 0 1.988031 8.667932 2.425211 42 1 0 0.484015 10.692809 -1.041377 43 1 0 -1.549275 11.382998 0.276156 44 1 0 -0.945246 11.109011 4.835609 45 1 0 -0.209259 10.169524 6.136033 46 1 0 -0.546034 6.481090 3.647592 47 1 0 -2.314130 6.564665 3.685735 48 1 0 -1.419262 7.436591 2.436415 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.963831 0.000000 3 F 8.757224 5.440850 0.000000 4 O 4.654819 4.275772 4.805610 0.000000 5 N 5.448140 3.907038 5.649661 2.902832 0.000000 6 N 5.962198 5.229681 6.270606 3.191726 1.360605 7 N 7.631141 5.332697 5.775953 4.604124 2.195814 8 N 2.563154 5.332685 7.435981 2.793902 4.484689 9 N 9.364194 12.796847 13.166104 9.058115 10.364832 10 C 7.236344 5.878402 6.290004 4.190801 2.097487 11 C 6.589948 4.020635 5.340019 3.884350 1.348509 12 C 4.076916 3.055516 5.864236 2.437277 1.456778 13 C 4.046535 2.904679 4.900829 1.417726 2.530866 14 C 2.859365 3.031332 5.911531 2.457136 3.877884 15 C 3.742603 3.792547 5.636612 3.015631 5.113443 16 C 1.748945 4.280762 7.191385 2.947421 4.312399 17 C 1.724265 6.406200 9.561855 4.998610 5.973163 18 C 2.553849 6.430148 8.809726 4.104995 5.442541 19 C 8.210201 11.684558 12.272877 8.028835 9.365028 20 C 3.997578 7.725494 9.503629 4.789127 6.193035 21 C 4.713044 8.846346 10.879136 6.129262 7.227788 22 C 6.089162 10.073960 11.671923 7.017984 8.153809 23 C 6.786810 10.325042 11.236963 6.815068 8.188308 24 C 6.319368 9.389681 9.912596 5.641501 7.292675 25 C 5.003647 8.061375 8.975494 4.496894 6.245360 26 C 5.292644 2.384774 3.640180 2.372747 3.046924 27 C 6.453019 3.634102 2.357009 2.658593 3.699945 28 C 7.622406 4.079084 1.361768 4.041667 4.712322 29 C 7.882515 3.624400 2.361948 4.964419 5.187763 30 C 6.969290 2.347629 3.619729 4.816474 4.741213 31 C 5.648375 1.367247 4.073985 3.704259 3.707153 32 H 8.029007 6.953586 6.947251 4.927345 3.138160 33 H 6.766976 3.400133 5.142194 4.354472 2.139046 34 H 4.120358 4.822429 5.735644 0.976299 3.337791 35 H 2.836764 2.326473 6.282499 3.369851 4.117504 36 H 2.451478 7.309797 10.638695 6.058024 6.881053 37 H 4.436285 8.879023 11.428006 6.642576 7.492748 38 H 6.779506 10.947062 12.728394 8.043544 9.016963 39 H 7.142962 9.810217 9.731035 5.815043 7.600640 40 H 4.955353 7.419407 7.949172 3.629541 5.708246 41 H 6.589961 4.525328 2.587699 2.259000 3.821800 42 H 8.915188 4.508367 2.605042 6.006259 6.154672 43 H 7.413289 2.555472 4.516801 5.785676 5.465754 44 H 4.106525 2.374406 6.217974 3.376537 2.074878 45 H 3.491905 3.899387 6.787428 2.716785 2.049092 46 H 4.241438 4.649596 5.506376 2.712109 5.287020 47 H 3.488862 4.358161 6.617541 3.994683 6.002338 48 H 4.632569 3.427149 4.936227 3.417653 5.307799 6 7 8 9 10 6 N 0.000000 7 N 2.259717 0.000000 8 N 4.598490 6.565839 0.000000 9 N 9.436981 11.559955 7.643533 0.000000 10 C 1.321696 1.361955 5.897066 10.267652 0.000000 11 C 2.208439 1.324473 5.773568 11.569105 2.098870 12 C 2.456503 3.617955 3.438979 10.161226 3.497922 13 C 3.369104 4.472572 3.013139 10.077371 4.370705 14 C 4.682178 5.948243 2.487779 10.072316 5.804977 15 C 5.859041 7.027460 3.184082 10.378287 6.914044 16 C 4.795962 6.492122 1.303153 8.904250 6.068835 17 C 6.106823 8.094501 2.309220 7.764422 7.420811 18 C 5.385169 7.491424 1.384562 6.866992 6.695520 19 C 8.504070 10.674782 6.503860 1.156878 9.412399 20 C 5.823782 8.048672 2.472341 5.393737 7.060932 21 C 6.770806 9.018159 3.750546 4.828756 7.967745 22 C 7.517218 9.774109 4.896005 3.506326 8.618106 23 C 7.440022 9.661936 5.107609 2.585145 8.456563 24 C 6.588523 8.763448 4.262262 3.506504 7.605929 25 C 5.728336 7.917790 2.877689 4.830310 6.866879 26 C 4.088590 4.434422 4.467558 11.406897 4.733610 27 C 4.473325 4.582898 5.214605 11.554516 4.886323 28 C 5.548171 5.156732 6.558460 12.860463 5.724743 29 C 6.234695 5.588385 7.246467 13.966853 6.378421 30 C 5.965192 5.461462 6.734226 13.856076 6.260847 31 C 4.958812 4.900320 5.414838 12.644881 5.484172 32 H 2.101612 2.154707 6.532963 10.032728 1.079586 33 H 3.237562 2.147006 6.247324 12.485472 3.154909 34 H 3.410605 5.175658 1.941631 8.206714 4.561723 35 H 5.119624 6.141985 3.324127 10.963050 6.176647 36 H 6.956362 8.962649 3.352164 7.724089 8.252317 37 H 7.141704 9.344158 4.096882 5.627501 8.358592 38 H 8.357780 10.602460 5.852996 3.491819 9.430298 39 H 6.832327 8.903129 4.895520 3.492677 7.738434 40 H 5.278709 7.362900 2.527804 5.638847 6.394523 41 H 4.279339 4.675052 4.955684 10.741042 4.716406 42 H 7.177918 6.313353 8.315437 14.961237 7.200147 43 H 6.752491 6.110465 7.497386 14.775553 7.012546 44 H 3.263794 3.959439 4.122483 11.074524 4.123443 45 H 2.530088 4.191636 2.833250 9.330791 3.759792 46 H 5.818238 7.122794 3.011655 9.657748 6.865865 47 H 6.745037 7.996093 3.472950 10.549125 7.858742 48 H 6.192339 7.029771 4.192574 11.343975 7.108127 11 12 13 14 15 11 C 0.000000 12 C 2.537277 0.000000 13 C 3.422112 1.562158 0.000000 14 C 4.823960 2.551925 1.575325 0.000000 15 C 5.947690 3.942389 2.589836 1.542426 0.000000 16 C 5.494755 2.990357 2.541538 1.510806 2.495273 17 C 7.257146 4.813468 4.844240 3.930135 4.697393 18 C 6.775220 4.447197 4.313222 3.687571 4.366858 19 C 10.602312 9.087034 8.998529 8.947018 9.283436 20 C 7.537155 5.452765 5.337060 4.953280 5.496497 21 C 8.568894 6.530655 6.603719 6.175634 6.781415 22 C 9.472367 7.617222 7.672840 7.373982 7.898039 23 C 9.468095 7.793837 7.698156 7.570993 7.956058 24 C 8.547173 6.919502 6.647619 6.618306 6.900262 25 C 7.539046 5.705281 5.384186 5.253594 5.592325 26 C 3.349027 2.540202 1.532885 2.558046 3.015762 27 C 3.798831 3.608279 2.544448 3.646372 3.699104 28 C 4.459051 4.750730 3.816267 4.789571 4.674892 29 C 4.752127 5.125143 4.369750 5.152687 5.100810 30 C 4.392998 4.436513 3.865046 4.447806 4.626001 31 C 3.691153 3.149170 2.576576 3.151649 3.609440 32 H 3.141271 4.483622 5.302646 6.719149 7.786062 33 H 1.078602 2.873900 3.612224 4.882872 5.939471 34 H 4.501696 2.711671 1.945594 2.478714 3.091405 35 H 4.905334 2.727146 2.170768 1.090674 2.152099 36 H 8.157832 5.758746 5.896707 4.962486 5.696416 37 H 8.822875 6.702492 6.909170 6.350433 7.056634 38 H 10.326499 8.489970 8.640216 8.304640 8.869207 39 H 8.782695 7.357224 6.973969 7.086431 7.243102 40 H 6.951963 5.186081 4.648862 4.627532 4.836995 41 H 4.102384 3.845189 2.737798 3.888255 3.871112 42 H 5.583021 6.172220 5.451621 6.200953 6.059392 43 H 5.024060 5.118356 4.713052 5.120422 5.326212 44 H 2.728916 1.089047 2.194727 2.803129 4.223361 45 H 3.308789 1.088398 2.179305 2.741405 4.203976 46 H 6.183407 4.281232 2.836915 2.184360 1.090950 47 H 6.878639 4.720308 3.532758 2.171679 1.091681 48 H 5.920289 4.258083 2.852413 2.182447 1.091050 16 17 18 19 20 16 C 0.000000 17 C 2.442244 0.000000 18 C 2.237692 1.371229 0.000000 19 C 7.756808 6.621102 5.710118 0.000000 20 C 3.607418 2.539332 1.473321 4.236859 0.000000 21 C 4.740908 3.026713 2.508257 3.720138 1.405245 22 C 5.997097 4.407924 3.781408 2.454155 2.428907 23 C 6.344984 5.217738 4.281857 1.428268 2.808592 24 C 5.555854 4.957536 3.773918 2.453748 2.429237 25 C 4.170003 3.777467 2.495118 3.721197 1.404238 26 C 3.892551 6.283668 5.801284 10.356795 6.815679 27 C 4.896252 7.268020 6.587270 10.570032 7.406305 28 C 6.148107 8.559044 7.935734 11.897056 8.780272 29 C 6.612632 9.036062 8.599043 12.964086 9.595301 30 C 5.911459 8.272483 8.020319 12.801597 9.155854 31 C 4.572988 6.913204 6.673303 11.569532 7.834544 32 H 6.864262 8.030499 7.223735 9.266279 7.389310 33 H 5.759987 7.660259 7.305335 11.488983 8.210082 34 H 2.435719 4.200229 3.194844 7.149807 3.815249 35 H 2.116832 4.264794 4.338897 9.823862 5.714035 36 H 3.497907 1.078005 2.214670 6.620227 2.945204 37 H 4.854472 2.733075 2.735487 4.580654 2.164326 38 H 6.883054 5.063651 4.651144 2.677963 3.408909 39 H 6.191605 5.896052 4.640184 2.677850 3.409292 40 H 3.791908 4.056381 2.698869 4.589857 2.153350 41 H 4.911201 7.161252 6.304381 9.799535 6.935658 42 H 7.674254 10.100532 9.671569 13.974618 10.660520 43 H 6.559111 8.839213 8.727148 13.702739 9.938302 44 H 3.378276 5.135683 5.041979 9.982507 6.190059 45 H 2.580359 3.957803 3.606484 8.244519 4.574755 46 H 2.786379 4.827781 4.216098 8.600101 5.109791 47 H 2.698385 4.502985 4.407293 9.445482 5.590981 48 H 3.448819 5.728566 5.423046 10.264930 6.545733 21 22 23 24 25 21 C 0.000000 22 C 1.385643 0.000000 23 C 2.414581 1.404194 0.000000 24 C 2.790147 2.427495 1.402586 0.000000 25 C 2.415212 2.790268 2.414698 1.387332 0.000000 26 C 8.111730 9.154194 9.096400 7.966537 6.749406 27 C 8.758929 9.666751 9.409153 8.167486 7.078315 28 C 10.137174 11.044451 10.760640 9.496104 8.432293 29 C 10.919602 11.926076 11.765425 10.552233 9.407043 30 C 10.417622 11.525205 11.527106 10.406550 9.170353 31 C 9.070387 10.202168 10.266617 9.198818 7.930027 32 H 8.205508 8.699255 8.444113 7.649006 7.089440 33 H 9.270103 10.255558 10.305410 9.366310 8.280634 34 H 5.164245 6.059772 5.897210 4.761469 3.561402 35 H 6.826532 8.097092 8.424181 7.558534 6.179961 36 H 2.923395 4.250895 5.288599 5.307332 4.310432 37 H 1.082565 2.128519 3.388229 3.872550 3.403136 38 H 2.144452 1.082636 2.159446 3.408971 3.872893 39 H 3.872943 3.409318 2.158026 1.082797 2.146176 40 H 3.396670 3.871743 3.393152 2.138634 1.081484 41 H 8.302737 9.096115 8.709338 7.418303 6.430970 42 H 11.991982 12.986844 12.796215 11.562145 10.439733 43 H 11.156391 12.316311 12.399335 11.322465 10.053154 44 H 7.190380 8.357466 8.657825 7.852154 6.598578 45 H 5.554394 6.657116 6.935250 6.182083 4.977638 46 H 6.457073 7.445475 7.335854 6.188037 4.961556 47 H 6.772311 7.930605 8.103429 7.153520 5.845956 48 H 7.847393 8.951262 8.959670 7.851402 6.570342 26 27 28 29 30 26 C 0.000000 27 C 1.398789 0.000000 28 C 2.408969 1.384123 0.000000 29 C 2.836942 2.433303 1.384006 0.000000 30 C 2.450469 2.787885 2.376478 1.392301 0.000000 31 C 1.396166 2.376646 2.712266 2.395218 1.384487 32 H 5.708507 5.727133 6.538442 7.276673 7.262050 33 H 3.183418 3.730687 4.144274 4.132129 3.631700 34 H 3.209076 3.611763 4.992892 5.888627 5.652848 35 H 2.795050 4.078661 5.038493 5.108636 4.152446 36 H 7.332217 8.340099 9.626374 10.072747 9.263909 37 H 8.432177 9.219858 10.587096 11.259290 10.634055 38 H 10.140195 10.697885 12.078923 12.933106 12.487062 39 H 8.172215 8.188352 9.461661 10.607747 10.603856 40 H 5.910826 6.124526 7.456071 8.477861 8.331649 41 H 2.150672 1.080242 2.142685 3.403366 3.867932 42 H 3.918905 3.408628 2.149411 1.082135 2.163926 43 H 3.415774 3.869830 3.372660 2.162217 1.082448 44 H 2.783429 4.037183 4.984792 5.061583 4.127002 45 H 3.478085 4.498151 5.726688 6.171371 5.474602 46 H 3.352529 3.695249 4.751546 5.439792 5.211693 47 H 4.020656 4.761223 5.658359 5.962812 5.388377 48 H 2.682276 3.237025 3.955046 4.238449 3.822472 31 32 33 34 35 31 C 0.000000 32 H 6.523654 0.000000 33 H 3.116357 4.167709 0.000000 34 H 4.456550 5.209124 5.052402 0.000000 35 H 2.878425 7.161054 4.766626 3.480757 0.000000 36 H 7.905780 8.811698 8.567425 5.240670 5.202164 37 H 9.262300 8.654930 9.463023 5.703584 6.849814 38 H 11.147085 9.469237 11.114603 7.087553 8.965903 39 H 9.474100 7.700734 9.625649 5.033157 8.089384 40 H 7.150208 6.682919 7.656304 2.750732 5.637079 41 H 3.365800 5.420467 4.297418 3.168657 4.555107 42 H 3.387511 8.054219 4.899540 6.938967 6.114823 43 H 2.136503 8.031951 4.121215 6.576153 4.623459 44 H 2.875225 5.156580 2.702153 3.678303 2.531617 45 H 4.146483 4.608066 3.802072 2.593579 3.016780 46 H 4.247280 7.637738 6.322488 2.692403 3.065963 47 H 4.414623 8.730728 6.836164 3.899967 2.495774 48 H 3.040988 8.023260 5.751884 3.764605 2.478236 36 37 38 39 40 36 H 0.000000 37 H 2.281607 0.000000 38 H 4.699390 2.448455 0.000000 39 H 6.323207 4.955327 4.304850 0.000000 40 H 4.791677 4.301371 4.954372 2.464368 0.000000 41 H 8.234937 8.871789 10.147641 7.338826 5.433564 42 H 11.133746 12.338502 13.999735 11.575576 9.490634 43 H 9.782028 11.291929 13.248539 11.570874 9.255019 44 H 6.011990 7.222257 9.177721 8.351158 6.129009 45 H 4.850650 5.680412 7.488278 6.729976 4.628118 46 H 5.839604 6.887546 8.462024 6.417708 4.104709 47 H 5.395391 6.947337 8.846682 7.579540 5.216649 48 H 6.723634 8.125829 9.933736 8.117324 5.746741 41 42 43 44 45 41 H 0.000000 42 H 4.287123 0.000000 43 H 4.950006 2.519230 0.000000 44 H 4.513646 6.062588 4.607443 0.000000 45 H 4.566516 7.229777 6.132400 1.765054 0.000000 46 H 3.563422 6.386392 6.033388 4.794623 4.462096 47 H 4.951892 6.871446 5.952021 4.883352 4.840398 48 H 3.622978 5.130346 4.500861 4.412198 4.756070 46 47 48 46 H 0.000000 47 H 1.770481 0.000000 48 H 1.772698 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): 0.2256769 0.0705535 0.0648353 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.90410 -24.70899 -24.70222 -19.13427 -14.41423 Alpha occ. eigenvalues -- -14.35100 -14.34033 -14.32962 -14.32006 -10.27863 Alpha occ. eigenvalues -- -10.27463 -10.27357 -10.26344 -10.24973 -10.23605 Alpha occ. eigenvalues -- -10.23350 -10.23068 -10.23014 -10.22949 -10.22217 Alpha occ. eigenvalues -- -10.21844 -10.21673 -10.21533 -10.20769 -10.20731 Alpha occ. eigenvalues -- -10.20387 -10.20242 -10.20028 -10.19964 -10.19773 Alpha occ. eigenvalues -- -10.17412 -7.99023 -5.95286 -5.94914 -5.94661 Alpha occ. eigenvalues -- -1.24574 -1.23905 -1.09465 -1.05007 -0.99386 Alpha occ. eigenvalues -- -0.93170 -0.92018 -0.89414 -0.89212 -0.85978 Alpha occ. eigenvalues -- -0.83736 -0.82347 -0.81323 -0.79085 -0.77799 Alpha occ. eigenvalues -- -0.77237 -0.75539 -0.74336 -0.68845 -0.67377 Alpha occ. eigenvalues -- -0.65775 -0.64868 -0.64084 -0.64048 -0.62094 Alpha occ. eigenvalues -- -0.60980 -0.60414 -0.57530 -0.57362 -0.55949 Alpha occ. eigenvalues -- -0.55278 -0.55010 -0.53532 -0.53024 -0.51148 Alpha occ. eigenvalues -- -0.50357 -0.49469 -0.49349 -0.48506 -0.48137 Alpha occ. eigenvalues -- -0.47560 -0.47219 -0.46337 -0.45667 -0.45580 Alpha occ. eigenvalues -- -0.44882 -0.44672 -0.44500 -0.44103 -0.43790 Alpha occ. eigenvalues -- -0.43074 -0.41975 -0.41680 -0.41564 -0.40382 Alpha occ. eigenvalues -- -0.39765 -0.39224 -0.39113 -0.38463 -0.38095 Alpha occ. eigenvalues -- -0.37624 -0.37455 -0.36750 -0.36643 -0.35537 Alpha occ. eigenvalues -- -0.35234 -0.34843 -0.31609 -0.31205 -0.30473 Alpha occ. eigenvalues -- -0.30093 -0.29965 -0.29799 -0.28423 -0.28174 Alpha occ. eigenvalues -- -0.27729 -0.26210 -0.24484 Alpha virt. eigenvalues -- -0.08131 -0.05206 -0.04280 -0.03330 -0.02498 Alpha virt. eigenvalues -- -0.01855 -0.01241 -0.00866 -0.00035 0.00384 Alpha virt. eigenvalues -- 0.00748 0.00804 0.01023 0.01119 0.01394 Alpha virt. eigenvalues -- 0.02090 0.02225 0.02353 0.02586 0.02790 Alpha virt. eigenvalues -- 0.03069 0.03445 0.04051 0.04280 0.04507 Alpha virt. eigenvalues -- 0.05102 0.05284 0.05405 0.05611 0.06054 Alpha virt. eigenvalues -- 0.06254 0.06419 0.07015 0.07239 0.07320 Alpha virt. eigenvalues -- 0.07706 0.07949 0.08212 0.08363 0.08838 Alpha virt. eigenvalues -- 0.09073 0.09253 0.09820 0.09886 0.10089 Alpha virt. eigenvalues -- 0.10328 0.10436 0.10622 0.10773 0.11066 Alpha virt. eigenvalues -- 0.11302 0.11604 0.11834 0.12030 0.12207 Alpha virt. eigenvalues -- 0.12483 0.12644 0.12724 0.12795 0.13044 Alpha virt. eigenvalues -- 0.13099 0.13257 0.13441 0.13558 0.13759 Alpha virt. eigenvalues -- 0.13975 0.14160 0.14386 0.14524 0.14828 Alpha virt. eigenvalues -- 0.14959 0.15169 0.15433 0.15561 0.15857 Alpha virt. eigenvalues -- 0.15942 0.16232 0.16355 0.16568 0.16768 Alpha virt. eigenvalues -- 0.17069 0.17296 0.17423 0.17744 0.18036 Alpha virt. eigenvalues -- 0.18327 0.18524 0.18617 0.18738 0.18912 Alpha virt. eigenvalues -- 0.19079 0.19425 0.19678 0.19865 0.20239 Alpha virt. eigenvalues -- 0.20491 0.20509 0.20862 0.21000 0.21138 Alpha virt. eigenvalues -- 0.21787 0.22048 0.22159 0.22448 0.22542 Alpha virt. eigenvalues -- 0.22995 0.23188 0.23357 0.23477 0.23664 Alpha virt. eigenvalues -- 0.24192 0.24388 0.24498 0.24596 0.24868 Alpha virt. eigenvalues -- 0.24988 0.25304 0.25517 0.25717 0.25797 Alpha virt. eigenvalues -- 0.26215 0.26277 0.26349 0.26722 0.26891 Alpha virt. eigenvalues -- 0.27034 0.27092 0.27481 0.27560 0.27869 Alpha virt. eigenvalues -- 0.28039 0.28214 0.28378 0.28881 0.29188 Alpha virt. eigenvalues -- 0.29402 0.29436 0.29719 0.30086 0.30293 Alpha virt. eigenvalues -- 0.30824 0.30955 0.31044 0.31387 0.31397 Alpha virt. eigenvalues -- 0.31683 0.31943 0.32322 0.32546 0.32895 Alpha virt. eigenvalues -- 0.33256 0.33337 0.33672 0.33731 0.34385 Alpha virt. eigenvalues -- 0.34570 0.35012 0.35221 0.35440 0.35721 Alpha virt. eigenvalues -- 0.36148 0.36426 0.36671 0.36694 0.37228 Alpha virt. eigenvalues -- 0.37858 0.38190 0.38298 0.38841 0.39237 Alpha virt. eigenvalues -- 0.39540 0.40135 0.40352 0.40999 0.41236 Alpha virt. eigenvalues -- 0.41388 0.41880 0.42461 0.42781 0.43037 Alpha virt. eigenvalues -- 0.43483 0.44193 0.44627 0.44874 0.45447 Alpha virt. eigenvalues -- 0.45613 0.46041 0.46288 0.46988 0.47775 Alpha virt. eigenvalues -- 0.48018 0.49016 0.49136 0.50247 0.50336 Alpha virt. eigenvalues -- 0.51212 0.52081 0.52512 0.53400 0.53852 Alpha virt. eigenvalues -- 0.54125 0.54590 0.54896 0.55129 0.55844 Alpha virt. eigenvalues -- 0.57015 0.57192 0.57368 0.57747 0.58361 Alpha virt. eigenvalues -- 0.58610 0.58849 0.59167 0.59568 0.60193 Alpha virt. eigenvalues -- 0.60340 0.60667 0.61350 0.61630 0.62067 Alpha virt. eigenvalues -- 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eigenvalues -- 0.96419 0.97581 0.97623 0.97815 0.98492 Alpha virt. eigenvalues -- 0.99564 0.99773 0.99883 1.00196 1.00629 Alpha virt. eigenvalues -- 1.01296 1.01998 1.02667 1.03001 1.03755 Alpha virt. eigenvalues -- 1.04200 1.04238 1.05113 1.05519 1.05853 Alpha virt. eigenvalues -- 1.06314 1.06789 1.07309 1.07480 1.08152 Alpha virt. eigenvalues -- 1.09117 1.09559 1.11080 1.11672 1.12673 Alpha virt. eigenvalues -- 1.12951 1.13607 1.13794 1.14904 1.15852 Alpha virt. eigenvalues -- 1.17340 1.17880 1.18510 1.19270 1.22095 Alpha virt. eigenvalues -- 1.23189 1.24310 1.25269 1.26653 1.27361 Alpha virt. eigenvalues -- 1.27642 1.28046 1.28775 1.29448 1.30144 Alpha virt. eigenvalues -- 1.30888 1.31630 1.32597 1.33527 1.34319 Alpha virt. eigenvalues -- 1.34534 1.36054 1.36371 1.39024 1.40398 Alpha virt. eigenvalues -- 1.41143 1.42067 1.43086 1.43874 1.44181 Alpha virt. eigenvalues -- 1.45104 1.45516 1.46482 1.47203 1.48178 Alpha virt. eigenvalues -- 1.48606 1.49567 1.50430 1.50858 1.51187 Alpha virt. eigenvalues -- 1.51265 1.51659 1.51873 1.53504 1.53650 Alpha virt. eigenvalues -- 1.54432 1.55094 1.55463 1.55819 1.57028 Alpha virt. eigenvalues -- 1.57411 1.57638 1.58023 1.59306 1.59992 Alpha virt. eigenvalues -- 1.60600 1.61397 1.61732 1.62264 1.62729 Alpha virt. eigenvalues -- 1.63091 1.63728 1.64584 1.66047 1.66737 Alpha virt. eigenvalues -- 1.67318 1.67639 1.68455 1.68737 1.69131 Alpha virt. eigenvalues -- 1.69720 1.70014 1.70286 1.71528 1.71948 Alpha virt. eigenvalues -- 1.72671 1.73178 1.73900 1.74308 1.74732 Alpha virt. eigenvalues -- 1.75726 1.76159 1.76367 1.77067 1.77366 Alpha virt. eigenvalues -- 1.78434 1.79408 1.79717 1.80866 1.81369 Alpha virt. eigenvalues -- 1.82201 1.83412 1.84895 1.86443 1.87486 Alpha virt. eigenvalues -- 1.88519 1.88776 1.90468 1.90961 1.91164 Alpha virt. eigenvalues -- 1.91595 1.91850 1.92708 1.93097 1.94610 Alpha virt. eigenvalues -- 1.94823 1.95550 1.96202 1.96540 1.96746 Alpha virt. eigenvalues -- 1.97918 1.98153 1.98467 1.99668 2.00463 Alpha virt. eigenvalues -- 2.01532 2.02411 2.04820 2.05131 2.05594 Alpha virt. eigenvalues -- 2.05805 2.07414 2.07904 2.08169 2.08856 Alpha virt. eigenvalues -- 2.09137 2.09485 2.09514 2.10639 2.11887 Alpha virt. eigenvalues -- 2.12719 2.13360 2.14115 2.14483 2.15563 Alpha virt. eigenvalues -- 2.17745 2.18304 2.20459 2.20473 2.21919 Alpha virt. eigenvalues -- 2.22438 2.25149 2.26477 2.27010 2.27909 Alpha virt. eigenvalues -- 2.28756 2.29687 2.31014 2.31590 2.33276 Alpha virt. eigenvalues -- 2.34004 2.34899 2.35460 2.36405 2.38169 Alpha virt. eigenvalues -- 2.39693 2.40954 2.41573 2.43108 2.44496 Alpha virt. eigenvalues -- 2.44950 2.45621 2.45875 2.46287 2.47096 Alpha virt. eigenvalues -- 2.50759 2.53041 2.53973 2.56021 2.56984 Alpha virt. eigenvalues -- 2.59031 2.60187 2.61061 2.61223 2.61337 Alpha virt. eigenvalues -- 2.62324 2.63241 2.63417 2.63717 2.64531 Alpha virt. eigenvalues -- 2.65667 2.66172 2.67706 2.67739 2.68737 Alpha virt. eigenvalues -- 2.69503 2.70220 2.71042 2.71421 2.72410 Alpha virt. eigenvalues -- 2.73449 2.74065 2.74985 2.75649 2.76116 Alpha virt. eigenvalues -- 2.76745 2.76992 2.77321 2.78098 2.78794 Alpha virt. eigenvalues -- 2.80417 2.80624 2.81044 2.81806 2.82028 Alpha virt. eigenvalues -- 2.82737 2.82875 2.84301 2.84810 2.85276 Alpha virt. eigenvalues -- 2.86632 2.88157 2.89183 2.90149 2.90503 Alpha virt. eigenvalues -- 2.90838 2.92130 2.92601 2.92936 2.94194 Alpha virt. eigenvalues -- 2.95151 2.96010 2.96775 2.97360 2.98702 Alpha virt. eigenvalues -- 3.00364 3.01147 3.01733 3.02552 3.05264 Alpha virt. eigenvalues -- 3.06241 3.06646 3.07654 3.08109 3.09361 Alpha virt. eigenvalues -- 3.10691 3.13220 3.13599 3.13739 3.16794 Alpha virt. eigenvalues -- 3.17760 3.19146 3.19558 3.19992 3.20763 Alpha virt. eigenvalues -- 3.23170 3.24011 3.25895 3.27052 3.30433 Alpha virt. eigenvalues -- 3.34657 3.36488 3.37647 3.40851 3.42487 Alpha virt. eigenvalues -- 3.43455 3.47295 3.49818 3.52425 3.53636 Alpha virt. eigenvalues -- 3.54321 3.55227 3.57128 3.57891 3.61254 Alpha virt. eigenvalues -- 3.65970 3.67785 3.68926 3.69917 3.74364 Alpha virt. eigenvalues -- 3.77850 3.79117 3.80037 3.80789 3.82112 Alpha virt. eigenvalues -- 3.83022 3.84328 3.85699 3.87893 3.90995 Alpha virt. eigenvalues -- 3.92003 3.94428 3.95239 3.96764 3.97165 Alpha virt. eigenvalues -- 3.97819 3.98899 4.00614 4.01124 4.03358 Alpha virt. eigenvalues -- 4.04875 4.06001 4.07619 4.08951 4.12303 Alpha virt. eigenvalues -- 4.12593 4.15306 4.16992 4.19463 4.20335 Alpha virt. eigenvalues -- 4.22929 4.25374 4.36034 4.47177 4.47815 Alpha virt. eigenvalues -- 4.59954 4.61063 4.64674 4.80511 4.82368 Alpha virt. eigenvalues -- 4.84371 4.85875 4.88289 5.07497 5.09361 Alpha virt. eigenvalues -- 5.21344 5.43662 5.52607 5.72985 6.34029 Alpha virt. eigenvalues -- 6.39006 6.44743 6.52114 6.70549 6.80521 Alpha virt. eigenvalues -- 8.04520 17.30514 17.49353 17.54105 23.55891 Alpha virt. eigenvalues -- 23.58927 23.75502 23.76545 23.85149 23.85869 Alpha virt. eigenvalues -- 23.88215 23.90286 23.92343 23.93411 23.93756 Alpha virt. eigenvalues -- 23.94566 23.99617 24.00737 24.01277 24.04965 Alpha virt. eigenvalues -- 24.08131 24.08545 24.09408 24.15913 24.17116 Alpha virt. eigenvalues -- 24.45005 35.48335 35.53703 35.64483 35.68096 Alpha virt. eigenvalues -- 35.88011 50.01679 66.80014 66.83475 189.22778 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 19.184615 0.000432 0.000005 -0.035113 -0.023033 0.009547 2 F 0.000432 8.992887 0.000133 -0.001296 -0.004265 0.000173 3 F 0.000005 0.000133 9.156541 0.000532 0.000436 0.000073 4 O -0.035113 -0.001296 0.000532 7.892882 -0.003375 0.012730 5 N -0.023033 -0.004265 0.000436 -0.003375 7.299886 0.093048 6 N 0.009547 0.000173 0.000073 0.012730 0.093048 7.048638 7 N -0.001011 -0.000242 0.000331 -0.002627 0.036277 -0.026728 8 N -0.066177 -0.000330 -0.000023 0.070982 -0.002002 -0.012648 9 N 0.000046 0.000000 0.000000 -0.000000 -0.000000 0.000000 10 C 0.004320 -0.002314 0.000504 -0.001892 -0.081978 0.213093 11 C 0.013834 0.006803 -0.005981 -0.002047 -0.071547 -0.139493 12 C 0.081126 -0.113865 -0.002618 -0.107946 -0.593690 -0.654775 13 C 0.090584 -0.037968 -0.015855 0.420309 -0.100306 0.218877 14 C -0.098473 -0.035105 0.001962 0.254193 0.027952 -0.072062 15 C -0.196550 0.006821 -0.002580 -0.009394 -0.013498 -0.008693 16 C -2.323117 -0.032654 0.000395 -0.071383 -0.078816 -0.027451 17 C -4.151993 -0.000351 -0.000003 -0.012727 0.029314 -0.016583 18 C 3.813261 -0.000246 0.000030 -0.000335 0.034028 0.053152 19 C -0.022520 -0.000000 -0.000000 -0.000033 0.000092 -0.000142 20 C 0.280047 -0.000062 -0.000001 0.002986 0.009634 0.001140 21 C -0.412474 -0.000020 0.000000 -0.008643 0.004246 0.002686 22 C -0.152305 -0.000001 -0.000000 -0.000766 0.000671 0.000528 23 C -0.030256 -0.000001 -0.000000 -0.003374 -0.000761 -0.000578 24 C -0.013184 -0.000000 0.000001 0.009004 0.001115 -0.004521 25 C 0.622826 0.000016 -0.000007 -0.005625 -0.019968 0.002981 26 C -0.043333 -0.199489 -0.077297 -0.727598 -0.054264 0.269310 27 C 0.042852 0.074130 -0.215058 0.180594 0.368058 0.117218 28 C -0.004511 -0.007173 0.614974 0.165659 0.095996 -0.025709 29 C 0.004571 0.054285 -0.258804 0.016730 0.039519 0.045655 30 C -0.019512 -0.070245 0.041610 0.000113 -0.016867 -0.092196 31 C 0.066128 0.543134 -0.006075 -0.153699 -0.048265 0.112036 32 H 0.000185 -0.000041 -0.000019 0.000100 0.009492 -0.067111 33 H 0.003058 -0.004740 -0.000717 -0.000138 -0.084653 -0.017148 34 H 0.031858 -0.001952 0.001099 0.109126 -0.027627 0.051969 35 H -0.028033 -0.010644 0.000135 0.029695 0.000892 -0.007490 36 H -0.186983 0.000009 0.000000 -0.000398 -0.000348 0.000179 37 H 0.042784 -0.000002 0.000000 -0.000128 -0.000051 0.000040 38 H -0.001668 0.000000 0.000000 0.000028 0.000014 0.000007 39 H -0.000046 -0.000000 -0.000000 0.000061 0.000139 0.000179 40 H 0.001634 0.000056 0.000006 0.005018 -0.000539 -0.004280 41 H -0.000400 0.000863 -0.027189 0.009305 0.002369 -0.010713 42 H -0.000031 0.001308 -0.023666 -0.000132 0.000201 0.000389 43 H 0.000189 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-0.025079 0.028995 0.000902 -0.000903 -0.005110 12 C -0.006321 0.400896 0.440202 0.000257 -0.016906 -0.020445 13 C 0.018991 -0.044443 -0.172014 -0.117072 0.031543 -0.074568 14 C -0.006573 -0.182471 0.152316 0.075508 -0.077737 -0.132727 15 C 0.003718 0.034008 -0.049057 0.386547 0.507326 0.465060 16 C -0.012572 0.098554 -0.028037 -0.045294 0.039590 -0.011345 17 C 0.000068 0.036552 0.085668 -0.025582 0.047183 0.006977 18 C -0.000874 -0.108713 -0.042518 0.057363 -0.116382 0.019033 19 C 0.000000 0.000066 0.001354 -0.000499 0.000157 -0.000021 20 C -0.000039 -0.008284 0.016466 0.009917 -0.002646 0.000260 21 C -0.000022 -0.005590 0.019307 0.005828 -0.003234 0.001040 22 C -0.000001 -0.001483 0.005474 0.001432 0.000331 -0.000121 23 C 0.000001 0.000365 0.002291 0.001191 -0.000492 -0.000161 24 C 0.000023 0.001181 -0.000600 -0.009886 0.001826 -0.000104 25 C 0.000086 0.002854 -0.033725 0.006153 -0.005285 -0.002106 26 C 0.000575 0.067778 -0.139724 -0.059909 0.040801 0.035387 27 C 0.087836 -0.012773 0.002622 0.033930 0.000551 0.004351 28 C 0.104607 -0.019483 0.024482 0.004795 0.009645 -0.032366 29 C -0.212476 0.033651 -0.014971 0.004112 -0.001210 0.002576 30 C 0.807409 -0.079453 0.020604 -0.011992 -0.003395 0.046361 31 C -0.492327 0.266806 -0.104785 -0.023714 -0.030052 0.060461 32 H 0.000008 -0.000105 -0.000640 -0.000072 0.000023 0.000011 33 H 0.000481 -0.019786 0.003935 0.000270 -0.000340 -0.001290 34 H -0.001100 0.003774 -0.000292 0.025188 -0.014636 -0.007847 35 H -0.001480 -0.036958 0.031879 0.017512 -0.044783 -0.005995 36 H -0.000001 0.000602 0.001421 0.000212 0.000010 0.000396 37 H 0.000000 0.000041 -0.001392 0.000121 -0.000206 -0.000041 38 H 0.000000 -0.000016 0.000088 -0.000037 0.000024 0.000002 39 H -0.000000 -0.000008 0.000012 0.000401 -0.000114 -0.000010 40 H 0.000014 -0.000432 -0.003466 -0.008285 0.004108 0.000584 41 H 0.003874 0.002535 -0.002344 -0.006501 0.001551 0.002985 42 H -0.020111 0.000221 -0.000212 -0.000065 0.000176 -0.000634 43 H 0.492206 -0.001565 0.000516 -0.000121 0.000267 -0.000354 44 H -0.001565 0.558834 -0.070896 -0.002238 0.003941 0.000739 45 H 0.000516 -0.070896 0.581866 0.002289 -0.004714 0.000422 46 H -0.000121 -0.002238 0.002289 0.500854 -0.034350 -0.027772 47 H 0.000267 0.003941 -0.004714 -0.034350 0.554065 -0.023540 48 H -0.000354 0.000739 0.000422 -0.027772 -0.023540 0.540896 Mulliken charges: 1 1 S -0.335531 2 F -0.120651 3 F -0.183814 4 O -0.045258 5 N 0.219766 6 N -0.065840 7 N -0.209529 8 N 0.429755 9 N -0.251592 10 C -0.034421 11 C -0.149064 12 C -1.227693 13 C 0.375207 14 C -0.070677 15 C -0.801848 16 C 0.310696 17 C 0.040670 18 C -0.564227 19 C -1.830446 20 C 0.930802 21 C -0.396021 22 C -0.684600 23 C 2.218707 24 C -0.761022 25 C -0.034871 26 C 0.959666 27 C -0.080714 28 C -0.544725 29 C 0.129609 30 C -0.258692 31 C -0.937223 32 H 0.205326 33 H 0.232648 34 H 0.390409 35 H 0.265978 36 H 0.338684 37 H 0.135838 38 H 0.232815 39 H 0.243690 40 H 0.118358 41 H 0.231977 42 H 0.245763 43 H 0.248551 44 H 0.233443 45 H 0.311312 46 H 0.207213 47 H 0.172026 48 H 0.159550 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.335531 2 F -0.120651 3 F -0.183814 4 O 0.345152 5 N 0.219766 6 N -0.065840 7 N -0.209529 8 N 0.429755 9 N -0.251592 10 C 0.170905 11 C 0.083585 12 C -0.682938 13 C 0.375207 14 C 0.195301 15 C -0.263059 16 C 0.310696 17 C 0.379354 18 C -0.564227 19 C -1.830446 20 C 0.930802 21 C -0.260183 22 C -0.451786 23 C 2.218707 24 C -0.517332 25 C 0.083487 26 C 0.959666 27 C 0.151263 28 C -0.544725 29 C 0.375371 30 C -0.010141 31 C -0.937223 Electronic spatial extent (au): = 100278.9138 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -12.3587 Y= 0.9915 Z= -3.1306 Tot= 12.7875 Quadrupole moment (field-independent basis, Debye-Ang): XX= -206.8888 YY= -199.7625 ZZ= -238.2391 XY= -99.5448 XZ= -91.2776 YZ= -1.9484 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.0747 YY= 15.2010 ZZ= -23.2757 XY= -99.5448 XZ= -91.2776 YZ= -1.9484 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -315.2657 YYY= -5268.6066 ZZZ= -4004.3856 XYY= -1030.4169 XXY= -1719.4548 XXZ= -1237.8741 XZZ= -1023.7800 YZZ= -1537.9438 YYZ= -1190.9571 XYZ= -554.5634 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4166.9526 YYYY= -97549.2638 ZZZZ= -60614.8927 XXXY= -2260.6410 XXXZ= -2870.9520 YYYX= -12077.9169 YYYZ= -27558.6578 ZZZX= -12703.9717 ZZZY= -23860.1787 XXYY= -16580.8152 XXZZ= -11157.3007 YYZZ= -21725.9754 XXYZ= -8500.0774 YYXZ= -4915.8536 ZZXY= -5366.3775 N-N= 3.100712593341D+03 E-N=-1.040915960751D+04 KE= 1.789675947198D+03 1\1\GINC-JACOL-X399-AORUS-GAMING-7\FOpt\RB3LYP\6-311++G(d,p)\C22H17F2N 5O1S1\JACOL\15-Feb-2024\0\\# b3lyp/6-311++g(d,p) nosymm opt freq scrf( cpcm, solvent=acetonitrile)\\gaussian input\\0,1\S,-2.9347896508,8.079 714128,6.7665730624\F,-1.9904190999,10.8034122624,2.725626852\F,2.4291 837997,9.2698696279,-0.0525384976\O,1.1115857998,8.4528489184,4.496120 2099\N,1.1093598346,11.3021440694,5.0510477759\N,2.1285869921,11.11531 48341,5.9328167717\N,2.6187967986,12.8032509461,4.5126451241\N,-0.4822 300922,7.3760592817,6.5224872711\N,3.7243477042,4.0270929764,11.955048 2475\C,3.0057609008,12.0341938234,5.5679792402\C,1.4236321682,12.31461 45978,4.2176136545\C,-0.0942819071,10.4829725106,5.1001082292\C,-0.038 0467571,9.2205793701,4.1816641217\C,-1.3425104382,8.367159415,4.409034 3187\C,-1.4046702287,7.134037465,3.4845752903\C,-1.4530961392,7.926907 6856,5.8500352017\C,-2.1521201578,7.3473901324,8.1172098719\C,-0.84976 94246,7.0426544923,7.8150696079\C,2.9539257631,4.5373569783,11.2590256 884\C,0.1292595202,6.4041168611,8.7119795464\C,-0.1243258812,6.2667734 106,10.087313709\C,0.7949260511,5.6552841973,10.9246082659\C,2.0023694 123,5.1669222007,10.3998771569\C,2.2705279481,5.3017723402,9.029784073 \C,1.3419163808,5.9142170992,8.2007596822\C,0.0896127952,9.6370389335, 2.7119697401\C,1.2118993504,9.2624706947,1.9657910113\C,1.3220769465,9 .6520489008,0.642202356\C,0.3609470394,10.4095465307,-0.0042495308\C,- 0.7621780875,10.7907665009,0.72497058\C,-0.8716665141,10.4027346168,2. 0494512466\H,3.9476155741,12.1573976755,6.0810443939\H,0.7665998844,12 .662196997,3.4360273349\H,0.9259508626,7.9811322583,5.3304957442\H,-2. 198220941,9.0064973218,4.1886346141\H,-2.6947622502,7.1762473755,9.032 8212929\H,-1.0424666433,6.648736869,10.5151780098\H,0.5865413577,5.558 826825,11.982611972\H,3.2001812213,4.9261336938,8.6210169001\H,1.55175 15073,6.0099558246,7.1441563589\H,1.9880310913,8.6679315263,2.42521075 8\H,0.4840145126,10.6928087799,-1.0413771264\H,-1.5492751895,11.382997 9415,0.2761560056\H,-0.9452458339,11.1090107975,4.8356092996\H,-0.2092 59451,10.1695240938,6.1360333741\H,-0.5460339829,6.4810898885,3.647591 9675\H,-2.3141299487,6.5646653329,3.6857348104\H,-1.4192615974,7.43659 09978,2.4364154123\\Version=ES64L-G16RevA.03\HF=-1795.8270228\RMSD=7.4 79e-09\RMSF=5.737e-06\Dipole=-4.8622847,0.3901033,-1.2316707\Quadrupol e=6.0033168,11.3015723,-17.3048891,-74.0090884,-67.8626792,-1.4485588\ PG=C01 [X(C22H17F2N5O1S1)]\\@ At the touch of love, everyone becomves a poet. -- Plato Job cpu time: 1 days 4 hours 19 minutes 21.4 seconds. Elapsed time: 0 days 7 hours 5 minutes 28.6 seconds. File lengths (MBytes): RWF= 555 Int= 0 D2E= 0 Chk= 51 Scr= 1 Normal termination of Gaussian 16 at Thu Feb 15 03:17:12 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-74903.chk" -------------- gaussian input -------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). S,0,-2.9347896508,8.079714128,6.7665730624 F,0,-1.9904190999,10.8034122624,2.725626852 F,0,2.4291837997,9.2698696279,-0.0525384976 O,0,1.1115857998,8.4528489184,4.4961202099 N,0,1.1093598346,11.3021440694,5.0510477759 N,0,2.1285869921,11.1153148341,5.9328167717 N,0,2.6187967986,12.8032509461,4.5126451241 N,0,-0.4822300922,7.3760592817,6.5224872711 N,0,3.7243477042,4.0270929764,11.9550482475 C,0,3.0057609008,12.0341938234,5.5679792402 C,0,1.4236321682,12.3146145978,4.2176136545 C,0,-0.0942819071,10.4829725106,5.1001082292 C,0,-0.0380467571,9.2205793701,4.1816641217 C,0,-1.3425104382,8.367159415,4.4090343187 C,0,-1.4046702287,7.134037465,3.4845752903 C,0,-1.4530961392,7.9269076856,5.8500352017 C,0,-2.1521201578,7.3473901324,8.1172098719 C,0,-0.8497694246,7.0426544923,7.8150696079 C,0,2.9539257631,4.5373569783,11.2590256884 C,0,0.1292595202,6.4041168611,8.7119795464 C,0,-0.1243258812,6.2667734106,10.087313709 C,0,0.7949260511,5.6552841973,10.9246082659 C,0,2.0023694123,5.1669222007,10.3998771569 C,0,2.2705279481,5.3017723402,9.029784073 C,0,1.3419163808,5.9142170992,8.2007596822 C,0,0.0896127952,9.6370389335,2.7119697401 C,0,1.2118993504,9.2624706947,1.9657910113 C,0,1.3220769465,9.6520489008,0.642202356 C,0,0.3609470394,10.4095465307,-0.0042495308 C,0,-0.7621780875,10.7907665009,0.72497058 C,0,-0.8716665141,10.4027346168,2.0494512466 H,0,3.9476155741,12.1573976755,6.0810443939 H,0,0.7665998844,12.662196997,3.4360273349 H,0,0.9259508626,7.9811322583,5.3304957442 H,0,-2.198220941,9.0064973218,4.1886346141 H,0,-2.6947622502,7.1762473755,9.0328212929 H,0,-1.0424666433,6.648736869,10.5151780098 H,0,0.5865413577,5.558826825,11.982611972 H,0,3.2001812213,4.9261336938,8.6210169001 H,0,1.5517515073,6.0099558246,7.1441563589 H,0,1.9880310913,8.6679315263,2.425210758 H,0,0.4840145126,10.6928087799,-1.0413771264 H,0,-1.5492751895,11.3829979415,0.2761560056 H,0,-0.9452458339,11.1090107975,4.8356092996 H,0,-0.209259451,10.1695240938,6.1360333741 H,0,-0.5460339829,6.4810898885,3.6475919675 H,0,-2.3141299487,6.5646653329,3.6857348104 H,0,-1.4192615974,7.4365909978,2.4364154123 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,16) 1.7489 calculate D2E/DX2 analytically ! ! R2 R(1,17) 1.7243 calculate D2E/DX2 analytically ! ! R3 R(2,31) 1.3672 calculate D2E/DX2 analytically ! ! R4 R(3,28) 1.3618 calculate D2E/DX2 analytically ! ! R5 R(4,13) 1.4177 calculate D2E/DX2 analytically ! ! R6 R(4,34) 0.9763 calculate D2E/DX2 analytically ! ! R7 R(5,6) 1.3606 calculate D2E/DX2 analytically ! ! R8 R(5,11) 1.3485 calculate D2E/DX2 analytically ! ! R9 R(5,12) 1.4568 calculate D2E/DX2 analytically ! ! R10 R(6,10) 1.3217 calculate D2E/DX2 analytically ! ! R11 R(7,10) 1.362 calculate D2E/DX2 analytically ! ! R12 R(7,11) 1.3245 calculate D2E/DX2 analytically ! ! R13 R(8,16) 1.3032 calculate D2E/DX2 analytically ! ! R14 R(8,18) 1.3846 calculate D2E/DX2 analytically ! ! R15 R(9,19) 1.1569 calculate D2E/DX2 analytically ! ! R16 R(10,32) 1.0796 calculate D2E/DX2 analytically ! ! R17 R(11,33) 1.0786 calculate D2E/DX2 analytically ! ! R18 R(12,13) 1.5622 calculate D2E/DX2 analytically ! ! R19 R(12,44) 1.089 calculate D2E/DX2 analytically ! ! R20 R(12,45) 1.0884 calculate D2E/DX2 analytically ! ! R21 R(13,14) 1.5753 calculate D2E/DX2 analytically ! ! R22 R(13,26) 1.5329 calculate D2E/DX2 analytically ! ! R23 R(14,15) 1.5424 calculate D2E/DX2 analytically ! ! R24 R(14,16) 1.5108 calculate D2E/DX2 analytically ! ! R25 R(14,35) 1.0907 calculate D2E/DX2 analytically ! ! R26 R(15,46) 1.0909 calculate D2E/DX2 analytically ! ! R27 R(15,47) 1.0917 calculate D2E/DX2 analytically ! ! R28 R(15,48) 1.0911 calculate D2E/DX2 analytically ! ! R29 R(17,18) 1.3712 calculate D2E/DX2 analytically ! ! R30 R(17,36) 1.078 calculate D2E/DX2 analytically ! ! R31 R(18,20) 1.4733 calculate D2E/DX2 analytically ! ! R32 R(19,23) 1.4283 calculate D2E/DX2 analytically ! ! R33 R(20,21) 1.4052 calculate D2E/DX2 analytically ! ! R34 R(20,25) 1.4042 calculate D2E/DX2 analytically ! ! R35 R(21,22) 1.3856 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) 89.3603 calculate D2E/DX2 analytically ! ! A2 A(13,4,34) 107.2788 calculate D2E/DX2 analytically ! ! A3 A(6,5,11) 109.2112 calculate D2E/DX2 analytically ! ! A4 A(6,5,12) 121.3251 calculate D2E/DX2 analytically ! ! A5 A(11,5,12) 129.4617 calculate D2E/DX2 analytically ! ! A6 A(5,6,10) 102.8736 calculate D2E/DX2 analytically ! ! A7 A(10,7,11) 102.7482 calculate D2E/DX2 analytically ! ! A8 A(16,8,18) 112.6909 calculate D2E/DX2 analytically ! ! A9 A(6,10,7) 114.7022 calculate D2E/DX2 analytically ! ! A10 A(6,10,32) 121.8137 calculate D2E/DX2 analytically ! ! A11 A(7,10,32) 123.4827 calculate D2E/DX2 analytically ! ! A12 A(5,11,7) 110.4642 calculate D2E/DX2 analytically ! ! A13 A(5,11,33) 123.2187 calculate D2E/DX2 analytically ! ! A14 A(7,11,33) 126.3137 calculate D2E/DX2 analytically ! ! A15 A(5,12,13) 113.883 calculate D2E/DX2 analytically ! ! A16 A(5,12,44) 108.3113 calculate D2E/DX2 analytically ! ! A17 A(5,12,45) 106.3365 calculate D2E/DX2 analytically ! ! A18 A(13,12,44) 110.4798 calculate D2E/DX2 analytically ! ! A19 A(13,12,45) 109.309 calculate D2E/DX2 analytically ! ! A20 A(44,12,45) 108.3107 calculate D2E/DX2 analytically ! ! A21 A(4,13,12) 109.6574 calculate D2E/DX2 analytically ! ! A22 A(4,13,14) 110.2486 calculate D2E/DX2 analytically ! ! A23 A(4,13,26) 106.9927 calculate D2E/DX2 analytically ! ! A24 A(12,13,14) 108.8517 calculate D2E/DX2 analytically ! ! A25 A(12,13,26) 110.3128 calculate D2E/DX2 analytically ! ! A26 A(14,13,26) 110.7644 calculate D2E/DX2 analytically ! ! A27 A(13,14,15) 112.3319 calculate D2E/DX2 analytically ! ! A28 A(13,14,16) 110.8633 calculate D2E/DX2 analytically ! ! A29 A(13,14,35) 107.6345 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 109.6178 calculate D2E/DX2 analytically ! ! A31 A(15,14,35) 108.4154 calculate D2E/DX2 analytically ! ! A32 A(16,14,35) 107.826 calculate D2E/DX2 analytically ! ! A33 A(14,15,46) 110.9293 calculate D2E/DX2 analytically ! ! A34 A(14,15,47) 109.883 calculate D2E/DX2 analytically ! ! A35 A(14,15,48) 110.7711 calculate D2E/DX2 analytically ! ! A36 A(46,15,47) 108.4205 calculate D2E/DX2 analytically ! ! A37 A(46,15,48) 108.6659 calculate D2E/DX2 analytically ! ! A38 A(47,15,48) 108.09 calculate D2E/DX2 analytically ! ! A39 A(1,16,8) 113.4333 calculate D2E/DX2 analytically ! ! A40 A(1,16,14) 122.4383 calculate D2E/DX2 analytically ! ! A41 A(8,16,14) 124.1127 calculate D2E/DX2 analytically ! ! A42 A(1,17,18) 110.6651 calculate D2E/DX2 analytically ! ! A43 A(1,17,36) 120.2815 calculate D2E/DX2 analytically ! ! A44 A(18,17,36) 129.0471 calculate D2E/DX2 analytically ! ! A45 A(8,18,17) 113.848 calculate D2E/DX2 analytically ! ! A46 A(8,18,20) 119.755 calculate D2E/DX2 analytically ! ! A47 A(17,18,20) 126.3919 calculate D2E/DX2 analytically ! ! A48 A(18,20,21) 121.2152 calculate D2E/DX2 analytically ! ! A49 A(18,20,25) 120.2267 calculate D2E/DX2 analytically ! ! A50 A(21,20,25) 118.5578 calculate D2E/DX2 analytically ! ! A51 A(20,21,22) 120.9852 calculate D2E/DX2 analytically ! ! A52 A(20,21,37) 120.3568 calculate D2E/DX2 analytically ! ! A53 A(22,21,37) 118.6548 calculate D2E/DX2 analytically ! ! A54 A(21,22,23) 119.8764 calculate D2E/DX2 analytically ! ! A55 A(21,22,38) 120.1418 calculate D2E/DX2 analytically ! ! A56 A(23,22,38) 119.9808 calculate D2E/DX2 analytically ! ! A57 A(19,23,22) 120.0925 calculate D2E/DX2 analytically ! ! A58 A(19,23,24) 120.1722 calculate D2E/DX2 analytically ! ! A59 A(22,23,24) 119.7353 calculate D2E/DX2 analytically ! ! A60 A(23,24,25) 119.8806 calculate D2E/DX2 analytically ! ! A61 A(23,24,39) 119.9708 calculate D2E/DX2 analytically ! ! A62 A(25,24,39) 120.1484 calculate D2E/DX2 analytically ! ! A63 A(20,25,24) 120.9637 calculate D2E/DX2 analytically ! ! A64 A(20,25,40) 119.4951 calculate D2E/DX2 analytically ! ! A65 A(24,25,40) 119.5399 calculate D2E/DX2 analytically ! ! A66 A(13,26,27) 120.366 calculate D2E/DX2 analytically ! ! A67 A(13,26,31) 123.1357 calculate D2E/DX2 analytically ! ! A68 A(27,26,31) 116.4961 calculate D2E/DX2 analytically ! ! A69 A(26,27,28) 119.9082 calculate D2E/DX2 analytically ! ! A70 A(26,27,41) 119.7994 calculate D2E/DX2 analytically ! ! A71 A(28,27,41) 120.2923 calculate D2E/DX2 analytically ! ! A72 A(3,28,27) 118.2673 calculate D2E/DX2 analytically ! ! A73 A(3,28,29) 118.6786 calculate D2E/DX2 analytically ! ! A74 A(27,28,29) 123.0541 calculate D2E/DX2 analytically ! ! A75 A(28,29,30) 117.7372 calculate D2E/DX2 analytically ! ! A76 A(28,29,42) 120.7939 calculate D2E/DX2 analytically ! ! A77 A(30,29,42) 121.4689 calculate D2E/DX2 analytically ! ! A78 A(29,30,31) 119.2161 calculate D2E/DX2 analytically ! ! A79 A(29,30,43) 121.2791 calculate D2E/DX2 analytically ! ! A80 A(31,30,43) 119.5048 calculate D2E/DX2 analytically ! ! A81 A(2,31,26) 119.3024 calculate D2E/DX2 analytically ! ! A82 A(2,31,30) 117.1095 calculate D2E/DX2 analytically ! ! A83 A(26,31,30) 123.5881 calculate D2E/DX2 analytically ! ! A84 L(9,19,23,38,-1) 179.9878 calculate D2E/DX2 analytically ! ! A85 L(9,19,23,38,-2) 180.0251 calculate D2E/DX2 analytically ! ! D1 D(17,1,16,8) -0.0594 calculate D2E/DX2 analytically ! ! D2 D(17,1,16,14) 178.5491 calculate D2E/DX2 analytically ! ! D3 D(16,1,17,18) 0.3372 calculate D2E/DX2 analytically ! ! D4 D(16,1,17,36) -178.8268 calculate D2E/DX2 analytically ! ! D5 D(34,4,13,12) 75.919 calculate D2E/DX2 analytically ! ! D6 D(34,4,13,14) -43.9151 calculate D2E/DX2 analytically ! ! D7 D(34,4,13,26) -164.4365 calculate D2E/DX2 analytically ! ! D8 D(11,5,6,10) -0.2374 calculate D2E/DX2 analytically ! ! D9 D(12,5,6,10) -179.7644 calculate D2E/DX2 analytically ! ! D10 D(6,5,11,7) 0.2303 calculate D2E/DX2 analytically ! ! D11 D(6,5,11,33) -179.1421 calculate D2E/DX2 analytically ! ! D12 D(12,5,11,7) 179.7069 calculate D2E/DX2 analytically ! ! D13 D(12,5,11,33) 0.3345 calculate D2E/DX2 analytically ! ! D14 D(6,5,12,13) -92.3922 calculate D2E/DX2 analytically ! ! D15 D(6,5,12,44) 144.2693 calculate D2E/DX2 analytically ! ! D16 D(6,5,12,45) 28.0472 calculate D2E/DX2 analytically ! ! D17 D(11,5,12,13) 88.1863 calculate D2E/DX2 analytically ! ! D18 D(11,5,12,44) -35.1521 calculate D2E/DX2 analytically ! ! D19 D(11,5,12,45) -151.3742 calculate D2E/DX2 analytically ! ! D20 D(5,6,10,7) 0.1757 calculate D2E/DX2 analytically ! ! D21 D(5,6,10,32) 179.7588 calculate D2E/DX2 analytically ! ! D22 D(11,7,10,6) -0.0438 calculate D2E/DX2 analytically ! ! D23 D(11,7,10,32) -179.619 calculate D2E/DX2 analytically ! ! D24 D(10,7,11,5) -0.1141 calculate D2E/DX2 analytically ! ! D25 D(10,7,11,33) 179.2343 calculate D2E/DX2 analytically ! ! D26 D(18,8,16,1) -0.2367 calculate D2E/DX2 analytically ! ! D27 D(18,8,16,14) -178.8182 calculate D2E/DX2 analytically ! ! D28 D(16,8,18,17) 0.5105 calculate D2E/DX2 analytically ! ! D29 D(16,8,18,20) 179.7407 calculate D2E/DX2 analytically ! ! D30 D(5,12,13,4) 54.9745 calculate D2E/DX2 analytically ! ! D31 D(5,12,13,14) 175.6589 calculate D2E/DX2 analytically ! ! D32 D(5,12,13,26) -62.6156 calculate D2E/DX2 analytically ! ! D33 D(44,12,13,4) 177.1257 calculate D2E/DX2 analytically ! ! D34 D(44,12,13,14) -62.1899 calculate D2E/DX2 analytically ! ! D35 D(44,12,13,26) 59.5356 calculate D2E/DX2 analytically ! ! D36 D(45,12,13,4) -63.7823 calculate D2E/DX2 analytically ! ! D37 D(45,12,13,14) 56.9021 calculate D2E/DX2 analytically ! ! D38 D(45,12,13,26) 178.6276 calculate D2E/DX2 analytically ! ! D39 D(4,13,14,15) -62.6415 calculate D2E/DX2 analytically ! ! D40 D(4,13,14,16) 60.3829 calculate D2E/DX2 analytically ! ! D41 D(4,13,14,35) 178.0877 calculate D2E/DX2 analytically ! ! D42 D(12,13,14,15) 177.0385 calculate D2E/DX2 analytically ! ! D43 D(12,13,14,16) -59.9371 calculate D2E/DX2 analytically ! ! D44 D(12,13,14,35) 57.7677 calculate D2E/DX2 analytically ! ! D45 D(26,13,14,15) 55.5881 calculate D2E/DX2 analytically ! ! D46 D(26,13,14,16) 178.6125 calculate D2E/DX2 analytically ! ! D47 D(26,13,14,35) -63.6827 calculate D2E/DX2 analytically ! ! D48 D(4,13,26,27) -0.9375 calculate D2E/DX2 analytically ! ! D49 D(4,13,26,31) 179.6128 calculate D2E/DX2 analytically ! ! D50 D(12,13,26,27) 118.2845 calculate D2E/DX2 analytically ! ! D51 D(12,13,26,31) -61.1651 calculate D2E/DX2 analytically ! ! D52 D(14,13,26,27) -121.1295 calculate D2E/DX2 analytically ! ! D53 D(14,13,26,31) 59.4209 calculate D2E/DX2 analytically ! ! D54 D(13,14,15,46) 59.2569 calculate D2E/DX2 analytically ! ! D55 D(13,14,15,47) 179.1293 calculate D2E/DX2 analytically ! ! D56 D(13,14,15,48) -61.5091 calculate D2E/DX2 analytically ! ! D57 D(16,14,15,46) -64.4648 calculate D2E/DX2 analytically ! ! D58 D(16,14,15,47) 55.4076 calculate D2E/DX2 analytically ! ! D59 D(16,14,15,48) 174.7692 calculate D2E/DX2 analytically ! ! D60 D(35,14,15,46) 178.07 calculate D2E/DX2 analytically ! ! D61 D(35,14,15,47) -62.0576 calculate D2E/DX2 analytically ! ! D62 D(35,14,15,48) 57.304 calculate D2E/DX2 analytically ! ! D63 D(13,14,16,1) 133.095 calculate D2E/DX2 analytically ! ! D64 D(13,14,16,8) -48.4471 calculate D2E/DX2 analytically ! ! D65 D(15,14,16,1) -102.3262 calculate D2E/DX2 analytically ! ! D66 D(15,14,16,8) 76.1317 calculate D2E/DX2 analytically ! ! D67 D(35,14,16,1) 15.5071 calculate D2E/DX2 analytically ! ! D68 D(35,14,16,8) -166.035 calculate D2E/DX2 analytically ! ! D69 D(1,17,18,8) -0.544 calculate D2E/DX2 analytically ! ! D70 D(1,17,18,20) -179.7138 calculate D2E/DX2 analytically ! ! D71 D(36,17,18,8) 178.5264 calculate D2E/DX2 analytically ! ! D72 D(36,17,18,20) -0.6433 calculate D2E/DX2 analytically ! ! D73 D(8,18,20,21) 168.642 calculate D2E/DX2 analytically ! ! D74 D(8,18,20,25) -11.545 calculate D2E/DX2 analytically ! ! D75 D(17,18,20,21) -12.2327 calculate D2E/DX2 analytically ! ! D76 D(17,18,20,25) 167.5803 calculate D2E/DX2 analytically ! ! D77 D(18,20,21,22) 179.4489 calculate D2E/DX2 analytically ! ! D78 D(18,20,21,37) -1.2051 calculate D2E/DX2 analytically ! ! D79 D(25,20,21,22) -0.3671 calculate D2E/DX2 analytically ! ! D80 D(25,20,21,37) 178.9789 calculate D2E/DX2 analytically ! ! D81 D(18,20,25,24) -179.5372 calculate D2E/DX2 analytically ! ! D82 D(18,20,25,40) 0.0464 calculate D2E/DX2 analytically ! ! D83 D(21,20,25,24) 0.2807 calculate D2E/DX2 analytically ! ! D84 D(21,20,25,40) 179.8643 calculate D2E/DX2 analytically ! ! D85 D(20,21,22,23) 0.222 calculate D2E/DX2 analytically ! ! D86 D(20,21,22,38) 179.8564 calculate D2E/DX2 analytically ! ! D87 D(37,21,22,23) -179.1348 calculate D2E/DX2 analytically ! ! D88 D(37,21,22,38) 0.4995 calculate D2E/DX2 analytically ! ! D89 D(21,22,23,19) 179.9201 calculate D2E/DX2 analytically ! ! D90 D(21,22,23,24) 0.0154 calculate D2E/DX2 analytically ! ! D91 D(38,22,23,19) 0.2852 calculate D2E/DX2 analytically ! ! D92 D(38,22,23,24) -179.6195 calculate D2E/DX2 analytically ! ! D93 D(19,23,24,25) 179.995 calculate D2E/DX2 analytically ! ! D94 D(19,23,24,39) 0.1253 calculate D2E/DX2 analytically ! ! D95 D(22,23,24,25) -0.1003 calculate D2E/DX2 analytically ! ! D96 D(22,23,24,39) -179.97 calculate D2E/DX2 analytically ! ! D97 D(23,24,25,20) -0.0509 calculate D2E/DX2 analytically ! ! D98 D(23,24,25,40) -179.6343 calculate D2E/DX2 analytically ! ! D99 D(39,24,25,20) 179.8186 calculate D2E/DX2 analytically ! ! D100 D(39,24,25,40) 0.2352 calculate D2E/DX2 analytically ! ! D101 D(13,26,27,28) -179.524 calculate D2E/DX2 analytically ! ! D102 D(13,26,27,41) 0.6234 calculate D2E/DX2 analytically ! ! D103 D(31,26,27,28) -0.039 calculate D2E/DX2 analytically ! ! D104 D(31,26,27,41) -179.8916 calculate D2E/DX2 analytically ! ! D105 D(13,26,31,2) -0.3633 calculate D2E/DX2 analytically ! ! D106 D(13,26,31,30) 179.6029 calculate D2E/DX2 analytically ! ! D107 D(27,26,31,2) -179.8326 calculate D2E/DX2 analytically ! ! D108 D(27,26,31,30) 0.1335 calculate D2E/DX2 analytically ! ! D109 D(26,27,28,3) 179.9432 calculate D2E/DX2 analytically ! ! D110 D(26,27,28,29) -0.0669 calculate D2E/DX2 analytically ! ! D111 D(41,27,28,3) -0.2049 calculate D2E/DX2 analytically ! ! D112 D(41,27,28,29) 179.785 calculate D2E/DX2 analytically ! ! D113 D(3,28,29,30) -179.9287 calculate D2E/DX2 analytically ! ! D114 D(3,28,29,42) 0.0657 calculate D2E/DX2 analytically ! ! D115 D(27,28,29,30) 0.0815 calculate D2E/DX2 analytically ! ! D116 D(27,28,29,42) -179.9242 calculate D2E/DX2 analytically ! ! D117 D(28,29,30,31) 0.0105 calculate D2E/DX2 analytically ! ! D118 D(28,29,30,43) -179.9611 calculate D2E/DX2 analytically ! ! D119 D(42,29,30,31) -179.9839 calculate D2E/DX2 analytically ! ! D120 D(42,29,30,43) 0.0446 calculate D2E/DX2 analytically ! ! D121 D(29,30,31,2) 179.846 calculate D2E/DX2 analytically ! ! D122 D(29,30,31,26) -0.1208 calculate D2E/DX2 analytically ! ! D123 D(43,30,31,2) -0.182 calculate D2E/DX2 analytically ! ! D124 D(43,30,31,26) 179.8512 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 -2.934790 8.079714 6.766573 2 9 0 -1.990419 10.803412 2.725627 3 9 0 2.429184 9.269870 -0.052538 4 8 0 1.111586 8.452849 4.496120 5 7 0 1.109360 11.302144 5.051048 6 7 0 2.128587 11.115315 5.932817 7 7 0 2.618797 12.803251 4.512645 8 7 0 -0.482230 7.376059 6.522487 9 7 0 3.724348 4.027093 11.955048 10 6 0 3.005761 12.034194 5.567979 11 6 0 1.423632 12.314615 4.217614 12 6 0 -0.094282 10.482973 5.100108 13 6 0 -0.038047 9.220579 4.181664 14 6 0 -1.342510 8.367159 4.409034 15 6 0 -1.404670 7.134037 3.484575 16 6 0 -1.453096 7.926908 5.850035 17 6 0 -2.152120 7.347390 8.117210 18 6 0 -0.849769 7.042654 7.815070 19 6 0 2.953926 4.537357 11.259026 20 6 0 0.129260 6.404117 8.711980 21 6 0 -0.124326 6.266773 10.087314 22 6 0 0.794926 5.655284 10.924608 23 6 0 2.002369 5.166922 10.399877 24 6 0 2.270528 5.301772 9.029784 25 6 0 1.341916 5.914217 8.200760 26 6 0 0.089613 9.637039 2.711970 27 6 0 1.211899 9.262471 1.965791 28 6 0 1.322077 9.652049 0.642202 29 6 0 0.360947 10.409547 -0.004250 30 6 0 -0.762178 10.790767 0.724971 31 6 0 -0.871667 10.402735 2.049451 32 1 0 3.947616 12.157398 6.081044 33 1 0 0.766600 12.662197 3.436027 34 1 0 0.925951 7.981132 5.330496 35 1 0 -2.198221 9.006497 4.188635 36 1 0 -2.694762 7.176247 9.032821 37 1 0 -1.042467 6.648737 10.515178 38 1 0 0.586541 5.558827 11.982612 39 1 0 3.200181 4.926134 8.621017 40 1 0 1.551752 6.009956 7.144156 41 1 0 1.988031 8.667932 2.425211 42 1 0 0.484015 10.692809 -1.041377 43 1 0 -1.549275 11.382998 0.276156 44 1 0 -0.945246 11.109011 4.835609 45 1 0 -0.209259 10.169524 6.136033 46 1 0 -0.546034 6.481090 3.647592 47 1 0 -2.314130 6.564665 3.685735 48 1 0 -1.419262 7.436591 2.436415 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.963831 0.000000 3 F 8.757224 5.440850 0.000000 4 O 4.654819 4.275772 4.805610 0.000000 5 N 5.448140 3.907038 5.649661 2.902832 0.000000 6 N 5.962198 5.229681 6.270606 3.191726 1.360605 7 N 7.631141 5.332697 5.775953 4.604124 2.195814 8 N 2.563154 5.332685 7.435981 2.793902 4.484689 9 N 9.364194 12.796847 13.166104 9.058115 10.364832 10 C 7.236344 5.878402 6.290004 4.190801 2.097487 11 C 6.589948 4.020635 5.340019 3.884350 1.348509 12 C 4.076916 3.055516 5.864236 2.437277 1.456778 13 C 4.046535 2.904679 4.900829 1.417726 2.530866 14 C 2.859365 3.031332 5.911531 2.457136 3.877884 15 C 3.742603 3.792547 5.636612 3.015631 5.113443 16 C 1.748945 4.280762 7.191385 2.947421 4.312399 17 C 1.724265 6.406200 9.561855 4.998610 5.973163 18 C 2.553849 6.430148 8.809726 4.104995 5.442541 19 C 8.210201 11.684558 12.272877 8.028835 9.365028 20 C 3.997578 7.725494 9.503629 4.789127 6.193035 21 C 4.713044 8.846346 10.879136 6.129262 7.227788 22 C 6.089162 10.073960 11.671923 7.017984 8.153809 23 C 6.786810 10.325042 11.236963 6.815068 8.188308 24 C 6.319368 9.389681 9.912596 5.641501 7.292675 25 C 5.003647 8.061375 8.975494 4.496894 6.245360 26 C 5.292644 2.384774 3.640180 2.372747 3.046924 27 C 6.453019 3.634102 2.357009 2.658593 3.699945 28 C 7.622406 4.079084 1.361768 4.041667 4.712322 29 C 7.882515 3.624400 2.361948 4.964419 5.187763 30 C 6.969290 2.347629 3.619729 4.816474 4.741213 31 C 5.648375 1.367247 4.073985 3.704259 3.707153 32 H 8.029007 6.953586 6.947251 4.927345 3.138160 33 H 6.766976 3.400133 5.142194 4.354472 2.139046 34 H 4.120358 4.822429 5.735644 0.976299 3.337791 35 H 2.836764 2.326473 6.282499 3.369851 4.117504 36 H 2.451478 7.309797 10.638695 6.058024 6.881053 37 H 4.436285 8.879023 11.428006 6.642576 7.492748 38 H 6.779506 10.947062 12.728394 8.043544 9.016963 39 H 7.142962 9.810217 9.731035 5.815043 7.600640 40 H 4.955353 7.419407 7.949172 3.629541 5.708246 41 H 6.589961 4.525328 2.587699 2.259000 3.821800 42 H 8.915188 4.508367 2.605042 6.006259 6.154672 43 H 7.413289 2.555472 4.516801 5.785676 5.465754 44 H 4.106525 2.374406 6.217974 3.376537 2.074878 45 H 3.491905 3.899387 6.787428 2.716785 2.049092 46 H 4.241438 4.649596 5.506376 2.712109 5.287020 47 H 3.488862 4.358161 6.617541 3.994683 6.002338 48 H 4.632569 3.427149 4.936227 3.417653 5.307799 6 7 8 9 10 6 N 0.000000 7 N 2.259717 0.000000 8 N 4.598490 6.565839 0.000000 9 N 9.436981 11.559955 7.643533 0.000000 10 C 1.321696 1.361955 5.897066 10.267652 0.000000 11 C 2.208439 1.324473 5.773568 11.569105 2.098870 12 C 2.456503 3.617955 3.438979 10.161226 3.497922 13 C 3.369104 4.472572 3.013139 10.077371 4.370705 14 C 4.682178 5.948243 2.487779 10.072316 5.804977 15 C 5.859041 7.027460 3.184082 10.378287 6.914044 16 C 4.795962 6.492122 1.303153 8.904250 6.068835 17 C 6.106823 8.094501 2.309220 7.764422 7.420811 18 C 5.385169 7.491424 1.384562 6.866992 6.695520 19 C 8.504070 10.674782 6.503860 1.156878 9.412399 20 C 5.823782 8.048672 2.472341 5.393737 7.060932 21 C 6.770806 9.018159 3.750546 4.828756 7.967745 22 C 7.517218 9.774109 4.896005 3.506326 8.618106 23 C 7.440022 9.661936 5.107609 2.585145 8.456563 24 C 6.588523 8.763448 4.262262 3.506504 7.605929 25 C 5.728336 7.917790 2.877689 4.830310 6.866879 26 C 4.088590 4.434422 4.467558 11.406897 4.733610 27 C 4.473325 4.582898 5.214605 11.554516 4.886323 28 C 5.548171 5.156732 6.558460 12.860463 5.724743 29 C 6.234695 5.588385 7.246467 13.966853 6.378421 30 C 5.965192 5.461462 6.734226 13.856076 6.260847 31 C 4.958812 4.900320 5.414838 12.644881 5.484172 32 H 2.101612 2.154707 6.532963 10.032728 1.079586 33 H 3.237562 2.147006 6.247324 12.485472 3.154909 34 H 3.410605 5.175658 1.941631 8.206714 4.561723 35 H 5.119624 6.141985 3.324127 10.963050 6.176647 36 H 6.956362 8.962649 3.352164 7.724089 8.252317 37 H 7.141704 9.344158 4.096882 5.627501 8.358592 38 H 8.357780 10.602460 5.852996 3.491819 9.430298 39 H 6.832327 8.903129 4.895520 3.492677 7.738434 40 H 5.278709 7.362900 2.527804 5.638847 6.394523 41 H 4.279339 4.675052 4.955684 10.741042 4.716406 42 H 7.177918 6.313353 8.315437 14.961237 7.200147 43 H 6.752491 6.110465 7.497386 14.775553 7.012546 44 H 3.263794 3.959439 4.122483 11.074524 4.123443 45 H 2.530088 4.191636 2.833250 9.330791 3.759792 46 H 5.818238 7.122794 3.011655 9.657748 6.865865 47 H 6.745037 7.996093 3.472950 10.549125 7.858742 48 H 6.192339 7.029771 4.192574 11.343975 7.108127 11 12 13 14 15 11 C 0.000000 12 C 2.537277 0.000000 13 C 3.422112 1.562158 0.000000 14 C 4.823960 2.551925 1.575325 0.000000 15 C 5.947690 3.942389 2.589836 1.542426 0.000000 16 C 5.494755 2.990357 2.541538 1.510806 2.495273 17 C 7.257146 4.813468 4.844240 3.930135 4.697393 18 C 6.775220 4.447197 4.313222 3.687571 4.366858 19 C 10.602312 9.087034 8.998529 8.947018 9.283436 20 C 7.537155 5.452765 5.337060 4.953280 5.496497 21 C 8.568894 6.530655 6.603719 6.175634 6.781415 22 C 9.472367 7.617222 7.672840 7.373982 7.898039 23 C 9.468095 7.793837 7.698156 7.570993 7.956058 24 C 8.547173 6.919502 6.647619 6.618306 6.900262 25 C 7.539046 5.705281 5.384186 5.253594 5.592325 26 C 3.349027 2.540202 1.532885 2.558046 3.015762 27 C 3.798831 3.608279 2.544448 3.646372 3.699104 28 C 4.459051 4.750730 3.816267 4.789571 4.674892 29 C 4.752127 5.125143 4.369750 5.152687 5.100810 30 C 4.392998 4.436513 3.865046 4.447806 4.626001 31 C 3.691153 3.149170 2.576576 3.151649 3.609440 32 H 3.141271 4.483622 5.302646 6.719149 7.786062 33 H 1.078602 2.873900 3.612224 4.882872 5.939471 34 H 4.501696 2.711671 1.945594 2.478714 3.091405 35 H 4.905334 2.727146 2.170768 1.090674 2.152099 36 H 8.157832 5.758746 5.896707 4.962486 5.696416 37 H 8.822875 6.702492 6.909170 6.350433 7.056634 38 H 10.326499 8.489970 8.640216 8.304640 8.869207 39 H 8.782695 7.357224 6.973969 7.086431 7.243102 40 H 6.951963 5.186081 4.648862 4.627532 4.836995 41 H 4.102384 3.845189 2.737798 3.888255 3.871112 42 H 5.583021 6.172220 5.451621 6.200953 6.059392 43 H 5.024060 5.118356 4.713052 5.120422 5.326212 44 H 2.728916 1.089047 2.194727 2.803129 4.223361 45 H 3.308789 1.088398 2.179305 2.741405 4.203976 46 H 6.183407 4.281232 2.836915 2.184360 1.090950 47 H 6.878639 4.720308 3.532758 2.171679 1.091681 48 H 5.920289 4.258083 2.852413 2.182447 1.091050 16 17 18 19 20 16 C 0.000000 17 C 2.442244 0.000000 18 C 2.237692 1.371229 0.000000 19 C 7.756808 6.621102 5.710118 0.000000 20 C 3.607418 2.539332 1.473321 4.236859 0.000000 21 C 4.740908 3.026713 2.508257 3.720138 1.405245 22 C 5.997097 4.407924 3.781408 2.454155 2.428907 23 C 6.344984 5.217738 4.281857 1.428268 2.808592 24 C 5.555854 4.957536 3.773918 2.453748 2.429237 25 C 4.170003 3.777467 2.495118 3.721197 1.404238 26 C 3.892551 6.283668 5.801284 10.356795 6.815679 27 C 4.896252 7.268020 6.587270 10.570032 7.406305 28 C 6.148107 8.559044 7.935734 11.897056 8.780272 29 C 6.612632 9.036062 8.599043 12.964086 9.595301 30 C 5.911459 8.272483 8.020319 12.801597 9.155854 31 C 4.572988 6.913204 6.673303 11.569532 7.834544 32 H 6.864262 8.030499 7.223735 9.266279 7.389310 33 H 5.759987 7.660259 7.305335 11.488983 8.210082 34 H 2.435719 4.200229 3.194844 7.149807 3.815249 35 H 2.116832 4.264794 4.338897 9.823862 5.714035 36 H 3.497907 1.078005 2.214670 6.620227 2.945204 37 H 4.854472 2.733075 2.735487 4.580654 2.164326 38 H 6.883054 5.063651 4.651144 2.677963 3.408909 39 H 6.191605 5.896052 4.640184 2.677850 3.409292 40 H 3.791908 4.056381 2.698869 4.589857 2.153350 41 H 4.911201 7.161252 6.304381 9.799535 6.935658 42 H 7.674254 10.100532 9.671569 13.974618 10.660520 43 H 6.559111 8.839213 8.727148 13.702739 9.938302 44 H 3.378276 5.135683 5.041979 9.982507 6.190059 45 H 2.580359 3.957803 3.606484 8.244519 4.574755 46 H 2.786379 4.827781 4.216098 8.600101 5.109791 47 H 2.698385 4.502985 4.407293 9.445482 5.590981 48 H 3.448819 5.728566 5.423046 10.264930 6.545733 21 22 23 24 25 21 C 0.000000 22 C 1.385643 0.000000 23 C 2.414581 1.404194 0.000000 24 C 2.790147 2.427495 1.402586 0.000000 25 C 2.415212 2.790268 2.414698 1.387332 0.000000 26 C 8.111730 9.154194 9.096400 7.966537 6.749406 27 C 8.758929 9.666751 9.409153 8.167486 7.078315 28 C 10.137174 11.044451 10.760640 9.496104 8.432293 29 C 10.919602 11.926076 11.765425 10.552233 9.407043 30 C 10.417622 11.525205 11.527106 10.406550 9.170353 31 C 9.070387 10.202168 10.266617 9.198818 7.930027 32 H 8.205508 8.699255 8.444113 7.649006 7.089440 33 H 9.270103 10.255558 10.305410 9.366310 8.280634 34 H 5.164245 6.059772 5.897210 4.761469 3.561402 35 H 6.826532 8.097092 8.424181 7.558534 6.179961 36 H 2.923395 4.250895 5.288599 5.307332 4.310432 37 H 1.082565 2.128519 3.388229 3.872550 3.403136 38 H 2.144452 1.082636 2.159446 3.408971 3.872893 39 H 3.872943 3.409318 2.158026 1.082797 2.146176 40 H 3.396670 3.871743 3.393152 2.138634 1.081484 41 H 8.302737 9.096115 8.709338 7.418303 6.430970 42 H 11.991982 12.986844 12.796215 11.562145 10.439733 43 H 11.156391 12.316311 12.399335 11.322465 10.053154 44 H 7.190380 8.357466 8.657825 7.852154 6.598578 45 H 5.554394 6.657116 6.935250 6.182083 4.977638 46 H 6.457073 7.445475 7.335854 6.188037 4.961556 47 H 6.772311 7.930605 8.103429 7.153520 5.845956 48 H 7.847393 8.951262 8.959670 7.851402 6.570342 26 27 28 29 30 26 C 0.000000 27 C 1.398789 0.000000 28 C 2.408969 1.384123 0.000000 29 C 2.836942 2.433303 1.384006 0.000000 30 C 2.450469 2.787885 2.376478 1.392301 0.000000 31 C 1.396166 2.376646 2.712266 2.395218 1.384487 32 H 5.708507 5.727133 6.538442 7.276673 7.262050 33 H 3.183418 3.730687 4.144274 4.132129 3.631700 34 H 3.209076 3.611763 4.992892 5.888627 5.652848 35 H 2.795050 4.078661 5.038493 5.108636 4.152446 36 H 7.332217 8.340099 9.626374 10.072747 9.263909 37 H 8.432177 9.219858 10.587096 11.259290 10.634055 38 H 10.140195 10.697885 12.078923 12.933106 12.487062 39 H 8.172215 8.188352 9.461661 10.607747 10.603856 40 H 5.910826 6.124526 7.456071 8.477861 8.331649 41 H 2.150672 1.080242 2.142685 3.403366 3.867932 42 H 3.918905 3.408628 2.149411 1.082135 2.163926 43 H 3.415774 3.869830 3.372660 2.162217 1.082448 44 H 2.783429 4.037183 4.984792 5.061583 4.127002 45 H 3.478085 4.498151 5.726688 6.171371 5.474602 46 H 3.352529 3.695249 4.751546 5.439792 5.211693 47 H 4.020656 4.761223 5.658359 5.962812 5.388377 48 H 2.682276 3.237025 3.955046 4.238449 3.822472 31 32 33 34 35 31 C 0.000000 32 H 6.523654 0.000000 33 H 3.116357 4.167709 0.000000 34 H 4.456550 5.209124 5.052402 0.000000 35 H 2.878425 7.161054 4.766626 3.480757 0.000000 36 H 7.905780 8.811698 8.567425 5.240670 5.202164 37 H 9.262300 8.654930 9.463023 5.703584 6.849814 38 H 11.147085 9.469237 11.114603 7.087553 8.965903 39 H 9.474100 7.700734 9.625649 5.033157 8.089384 40 H 7.150208 6.682919 7.656304 2.750732 5.637079 41 H 3.365800 5.420467 4.297418 3.168657 4.555107 42 H 3.387511 8.054219 4.899540 6.938967 6.114823 43 H 2.136503 8.031951 4.121215 6.576153 4.623459 44 H 2.875225 5.156580 2.702153 3.678303 2.531617 45 H 4.146483 4.608066 3.802072 2.593579 3.016780 46 H 4.247280 7.637738 6.322488 2.692403 3.065963 47 H 4.414623 8.730728 6.836164 3.899967 2.495774 48 H 3.040988 8.023260 5.751884 3.764605 2.478236 36 37 38 39 40 36 H 0.000000 37 H 2.281607 0.000000 38 H 4.699390 2.448455 0.000000 39 H 6.323207 4.955327 4.304850 0.000000 40 H 4.791677 4.301371 4.954372 2.464368 0.000000 41 H 8.234937 8.871789 10.147641 7.338826 5.433564 42 H 11.133746 12.338502 13.999735 11.575576 9.490634 43 H 9.782028 11.291929 13.248539 11.570874 9.255019 44 H 6.011990 7.222257 9.177721 8.351158 6.129009 45 H 4.850650 5.680412 7.488278 6.729976 4.628118 46 H 5.839604 6.887546 8.462024 6.417708 4.104709 47 H 5.395391 6.947337 8.846682 7.579540 5.216649 48 H 6.723634 8.125829 9.933736 8.117324 5.746741 41 42 43 44 45 41 H 0.000000 42 H 4.287123 0.000000 43 H 4.950006 2.519230 0.000000 44 H 4.513646 6.062588 4.607443 0.000000 45 H 4.566516 7.229777 6.132400 1.765054 0.000000 46 H 3.563422 6.386392 6.033388 4.794623 4.462096 47 H 4.951892 6.871446 5.952021 4.883352 4.840398 48 H 3.622978 5.130346 4.500861 4.412198 4.756070 46 47 48 46 H 0.000000 47 H 1.770481 0.000000 48 H 1.772698 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): 0.2256769 0.0705535 0.0648353 Standard basis: 6-311++G(d,p) (5D, 7F) 809 basis functions, 1283 primitive gaussians, 840 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3100.7125933410 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-74903.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= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 996. Iteration 1 A*A^-1 deviation from orthogonality is 3.25D-15 for 1107 314. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1622. Iteration 1 A^-1*A deviation from orthogonality is 2.75D-15 for 2763 2615. Error on total polarization charges = 0.02224 SCF Done: E(RB3LYP) = -1795.82702280 A.U. after 2 cycles NFock= 2 Conv=0.36D-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 0.13216105D+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= 35.6880, EpsInf= 1.8069) 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= 35.6880, EpsInf= 1.8069) 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 9.15D-02. 144 vectors produced by pass 3 Test12= 7.80D-14 1.00D-09 XBig12= 1.23D-02 9.32D-03. 144 vectors produced by pass 4 Test12= 7.80D-14 1.00D-09 XBig12= 3.95D-05 4.15D-04. 141 vectors produced by pass 5 Test12= 7.80D-14 1.00D-09 XBig12= 8.35D-08 2.12D-05. 76 vectors produced by pass 6 Test12= 7.80D-14 1.00D-09 XBig12= 1.39D-10 1.22D-06. 3 vectors produced by pass 7 Test12= 7.80D-14 1.00D-09 XBig12= 2.14D-13 5.92D-08. 3 vectors produced by pass 8 Test12= 7.80D-14 1.00D-09 XBig12= 5.91D-14 1.31D-08. 3 vectors produced by pass 9 Test12= 7.80D-14 1.00D-09 XBig12= 1.51D-13 3.24D-08. 3 vectors produced by pass 10 Test12= 7.80D-14 1.00D-09 XBig12= 8.36D-14 1.55D-08. 3 vectors produced by pass 11 Test12= 7.80D-14 1.00D-09 XBig12= 1.01D-13 1.85D-08. 3 vectors produced by pass 12 Test12= 7.80D-14 1.00D-09 XBig12= 1.30D-13 2.13D-08. 3 vectors produced by pass 13 Test12= 7.80D-14 1.00D-09 XBig12= 6.50D-14 1.30D-08. 3 vectors produced by pass 14 Test12= 7.80D-14 1.00D-09 XBig12= 8.26D-14 1.45D-08. 3 vectors produced by pass 15 Test12= 7.80D-14 1.00D-09 XBig12= 6.97D-14 1.52D-08. 3 vectors produced by pass 16 Test12= 7.80D-14 1.00D-09 XBig12= 1.35D-13 2.17D-08. 3 vectors produced by pass 17 Test12= 7.80D-14 1.00D-09 XBig12= 8.80D-14 1.37D-08. 2 vectors produced by pass 18 Test12= 7.80D-14 1.00D-09 XBig12= 1.16D-13 1.68D-08. 1 vectors produced by pass 19 Test12= 7.80D-14 1.00D-09 XBig12= 2.61D-15 2.49D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 976 with 147 vectors. Isotropic polarizability for W= 0.000000 434.40 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 -- -88.90410 -24.70899 -24.70222 -19.13427 -14.41423 Alpha occ. eigenvalues -- -14.35100 -14.34033 -14.32962 -14.32006 -10.27863 Alpha occ. eigenvalues -- -10.27463 -10.27357 -10.26344 -10.24973 -10.23605 Alpha occ. eigenvalues -- -10.23350 -10.23068 -10.23014 -10.22949 -10.22217 Alpha occ. eigenvalues -- -10.21844 -10.21673 -10.21533 -10.20769 -10.20731 Alpha occ. eigenvalues -- -10.20387 -10.20242 -10.20028 -10.19964 -10.19773 Alpha occ. eigenvalues -- -10.17412 -7.99023 -5.95286 -5.94914 -5.94661 Alpha occ. eigenvalues -- -1.24574 -1.23905 -1.09465 -1.05007 -0.99386 Alpha occ. eigenvalues -- -0.93170 -0.92018 -0.89414 -0.89212 -0.85978 Alpha occ. eigenvalues -- -0.83736 -0.82347 -0.81323 -0.79085 -0.77799 Alpha occ. eigenvalues -- -0.77237 -0.75539 -0.74336 -0.68845 -0.67377 Alpha occ. eigenvalues -- -0.65775 -0.64868 -0.64084 -0.64048 -0.62094 Alpha occ. eigenvalues -- -0.60980 -0.60414 -0.57530 -0.57362 -0.55949 Alpha occ. eigenvalues -- -0.55278 -0.55010 -0.53532 -0.53024 -0.51148 Alpha occ. eigenvalues -- -0.50357 -0.49469 -0.49349 -0.48506 -0.48137 Alpha occ. eigenvalues -- -0.47560 -0.47219 -0.46337 -0.45667 -0.45580 Alpha occ. eigenvalues -- -0.44882 -0.44672 -0.44500 -0.44103 -0.43790 Alpha occ. eigenvalues -- -0.43074 -0.41975 -0.41680 -0.41564 -0.40382 Alpha occ. eigenvalues -- -0.39765 -0.39224 -0.39113 -0.38463 -0.38095 Alpha occ. eigenvalues -- -0.37624 -0.37455 -0.36750 -0.36643 -0.35537 Alpha occ. eigenvalues -- -0.35234 -0.34843 -0.31609 -0.31205 -0.30473 Alpha occ. eigenvalues -- -0.30093 -0.29965 -0.29799 -0.28423 -0.28174 Alpha occ. eigenvalues -- -0.27729 -0.26210 -0.24484 Alpha virt. eigenvalues -- -0.08131 -0.05206 -0.04280 -0.03330 -0.02498 Alpha virt. eigenvalues -- -0.01855 -0.01241 -0.00866 -0.00035 0.00384 Alpha virt. eigenvalues -- 0.00748 0.00804 0.01023 0.01119 0.01394 Alpha virt. eigenvalues -- 0.02090 0.02225 0.02353 0.02586 0.02790 Alpha virt. eigenvalues -- 0.03069 0.03445 0.04051 0.04280 0.04507 Alpha virt. eigenvalues -- 0.05102 0.05284 0.05405 0.05611 0.06054 Alpha virt. eigenvalues -- 0.06254 0.06419 0.07015 0.07239 0.07320 Alpha virt. eigenvalues -- 0.07706 0.07949 0.08212 0.08363 0.08838 Alpha virt. eigenvalues -- 0.09073 0.09253 0.09820 0.09886 0.10089 Alpha virt. eigenvalues -- 0.10328 0.10436 0.10622 0.10773 0.11066 Alpha virt. eigenvalues -- 0.11302 0.11604 0.11834 0.12030 0.12207 Alpha virt. eigenvalues -- 0.12483 0.12644 0.12724 0.12795 0.13044 Alpha virt. eigenvalues -- 0.13099 0.13257 0.13441 0.13558 0.13759 Alpha virt. eigenvalues -- 0.13975 0.14160 0.14386 0.14524 0.14828 Alpha virt. eigenvalues -- 0.14959 0.15169 0.15433 0.15561 0.15857 Alpha virt. eigenvalues -- 0.15942 0.16232 0.16355 0.16568 0.16768 Alpha virt. eigenvalues -- 0.17069 0.17296 0.17423 0.17744 0.18036 Alpha virt. eigenvalues -- 0.18327 0.18524 0.18617 0.18738 0.18912 Alpha virt. eigenvalues -- 0.19079 0.19425 0.19678 0.19865 0.20239 Alpha virt. eigenvalues -- 0.20491 0.20509 0.20862 0.21000 0.21138 Alpha virt. eigenvalues -- 0.21787 0.22048 0.22159 0.22448 0.22542 Alpha virt. eigenvalues -- 0.22995 0.23188 0.23357 0.23477 0.23664 Alpha virt. eigenvalues -- 0.24192 0.24388 0.24498 0.24596 0.24868 Alpha virt. eigenvalues -- 0.24988 0.25304 0.25517 0.25717 0.25797 Alpha virt. eigenvalues -- 0.26215 0.26277 0.26349 0.26722 0.26891 Alpha virt. eigenvalues -- 0.27034 0.27092 0.27481 0.27560 0.27869 Alpha virt. eigenvalues -- 0.28039 0.28214 0.28378 0.28881 0.29188 Alpha virt. eigenvalues -- 0.29402 0.29436 0.29719 0.30086 0.30293 Alpha virt. eigenvalues -- 0.30824 0.30955 0.31044 0.31387 0.31397 Alpha virt. eigenvalues -- 0.31683 0.31943 0.32322 0.32546 0.32895 Alpha virt. eigenvalues -- 0.33256 0.33337 0.33672 0.33731 0.34385 Alpha 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1.55819 1.57028 Alpha virt. eigenvalues -- 1.57411 1.57638 1.58023 1.59306 1.59992 Alpha virt. eigenvalues -- 1.60600 1.61397 1.61732 1.62264 1.62729 Alpha virt. eigenvalues -- 1.63091 1.63728 1.64584 1.66047 1.66737 Alpha virt. eigenvalues -- 1.67318 1.67639 1.68455 1.68737 1.69131 Alpha virt. eigenvalues -- 1.69720 1.70014 1.70286 1.71528 1.71948 Alpha virt. eigenvalues -- 1.72671 1.73178 1.73900 1.74308 1.74732 Alpha virt. eigenvalues -- 1.75726 1.76159 1.76367 1.77067 1.77366 Alpha virt. eigenvalues -- 1.78434 1.79408 1.79717 1.80866 1.81369 Alpha virt. eigenvalues -- 1.82201 1.83412 1.84895 1.86443 1.87486 Alpha virt. eigenvalues -- 1.88519 1.88776 1.90468 1.90961 1.91164 Alpha virt. eigenvalues -- 1.91595 1.91850 1.92708 1.93097 1.94610 Alpha virt. eigenvalues -- 1.94823 1.95550 1.96202 1.96540 1.96746 Alpha virt. eigenvalues -- 1.97918 1.98153 1.98467 1.99668 2.00463 Alpha virt. eigenvalues -- 2.01532 2.02411 2.04820 2.05131 2.05594 Alpha virt. eigenvalues -- 2.05805 2.07414 2.07904 2.08169 2.08856 Alpha virt. eigenvalues -- 2.09137 2.09485 2.09514 2.10639 2.11887 Alpha virt. eigenvalues -- 2.12719 2.13360 2.14115 2.14483 2.15563 Alpha virt. eigenvalues -- 2.17745 2.18304 2.20459 2.20473 2.21919 Alpha virt. eigenvalues -- 2.22438 2.25149 2.26477 2.27010 2.27909 Alpha virt. eigenvalues -- 2.28756 2.29687 2.31014 2.31590 2.33276 Alpha virt. eigenvalues -- 2.34004 2.34899 2.35460 2.36405 2.38169 Alpha virt. eigenvalues -- 2.39693 2.40954 2.41573 2.43108 2.44496 Alpha virt. eigenvalues -- 2.44950 2.45621 2.45875 2.46287 2.47096 Alpha virt. eigenvalues -- 2.50759 2.53041 2.53973 2.56021 2.56984 Alpha virt. eigenvalues -- 2.59031 2.60187 2.61061 2.61223 2.61337 Alpha virt. eigenvalues -- 2.62324 2.63241 2.63417 2.63717 2.64531 Alpha virt. eigenvalues -- 2.65667 2.66172 2.67706 2.67739 2.68737 Alpha virt. eigenvalues -- 2.69503 2.70220 2.71042 2.71421 2.72410 Alpha virt. eigenvalues -- 2.73449 2.74065 2.74985 2.75649 2.76116 Alpha virt. eigenvalues -- 2.76745 2.76992 2.77321 2.78098 2.78794 Alpha virt. eigenvalues -- 2.80417 2.80624 2.81044 2.81806 2.82028 Alpha virt. eigenvalues -- 2.82737 2.82875 2.84301 2.84810 2.85276 Alpha virt. eigenvalues -- 2.86632 2.88157 2.89183 2.90149 2.90503 Alpha virt. eigenvalues -- 2.90838 2.92130 2.92601 2.92936 2.94194 Alpha virt. eigenvalues -- 2.95151 2.96010 2.96775 2.97360 2.98702 Alpha virt. eigenvalues -- 3.00364 3.01147 3.01733 3.02552 3.05264 Alpha virt. eigenvalues -- 3.06241 3.06646 3.07654 3.08109 3.09361 Alpha virt. eigenvalues -- 3.10691 3.13220 3.13599 3.13739 3.16794 Alpha virt. eigenvalues -- 3.17760 3.19146 3.19558 3.19992 3.20763 Alpha virt. eigenvalues -- 3.23170 3.24011 3.25895 3.27052 3.30433 Alpha virt. eigenvalues -- 3.34657 3.36488 3.37647 3.40851 3.42487 Alpha virt. eigenvalues -- 3.43455 3.47295 3.49818 3.52425 3.53636 Alpha virt. eigenvalues -- 3.54321 3.55227 3.57128 3.57891 3.61254 Alpha virt. eigenvalues -- 3.65970 3.67785 3.68926 3.69917 3.74364 Alpha virt. eigenvalues -- 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-0.003466 -0.002344 -0.000212 46 H 0.000121 -0.000037 0.000401 -0.008285 -0.006501 -0.000065 47 H -0.000206 0.000024 -0.000114 0.004108 0.001551 0.000176 48 H -0.000041 0.000002 -0.000010 0.000584 0.002985 -0.000634 43 44 45 46 47 48 1 S 0.000189 -0.023908 -0.090688 0.011861 -0.029123 -0.015793 2 F -0.015659 -0.017730 -0.001534 -0.002043 0.002474 -0.002902 3 F 0.001653 -0.000002 -0.000102 -0.000035 -0.000108 -0.000468 4 O -0.000237 0.010203 -0.004731 0.006170 0.002065 0.000406 5 N -0.001690 -0.081386 0.037094 -0.003681 0.000819 0.001551 6 N -0.000742 0.005247 -0.004583 0.001839 -0.000371 -0.000878 7 N -0.000057 0.002518 0.006505 0.000010 0.000031 0.000215 8 N -0.000101 -0.000458 0.002707 0.017862 -0.010264 0.017422 9 N -0.000000 -0.000000 -0.000002 0.000003 -0.000000 0.000000 10 C -0.000133 -0.021552 -0.008798 -0.000594 0.000261 -0.000089 11 C 0.003483 -0.025079 0.028995 0.000902 -0.000903 -0.005110 12 C -0.006321 0.400896 0.440202 0.000257 -0.016906 -0.020445 13 C 0.018991 -0.044443 -0.172014 -0.117072 0.031543 -0.074568 14 C -0.006573 -0.182471 0.152316 0.075508 -0.077737 -0.132727 15 C 0.003718 0.034008 -0.049057 0.386547 0.507326 0.465060 16 C -0.012572 0.098554 -0.028037 -0.045294 0.039590 -0.011345 17 C 0.000068 0.036552 0.085668 -0.025582 0.047183 0.006977 18 C -0.000874 -0.108713 -0.042518 0.057363 -0.116382 0.019033 19 C 0.000000 0.000066 0.001354 -0.000499 0.000157 -0.000021 20 C -0.000039 -0.008284 0.016466 0.009917 -0.002646 0.000260 21 C -0.000022 -0.005590 0.019307 0.005828 -0.003234 0.001040 22 C -0.000001 -0.001483 0.005474 0.001432 0.000331 -0.000121 23 C 0.000001 0.000365 0.002291 0.001191 -0.000492 -0.000161 24 C 0.000023 0.001181 -0.000600 -0.009886 0.001826 -0.000104 25 C 0.000086 0.002854 -0.033725 0.006153 -0.005285 -0.002106 26 C 0.000575 0.067778 -0.139724 -0.059909 0.040801 0.035387 27 C 0.087836 -0.012773 0.002622 0.033930 0.000551 0.004351 28 C 0.104607 -0.019483 0.024482 0.004795 0.009645 -0.032366 29 C -0.212476 0.033651 -0.014971 0.004112 -0.001210 0.002576 30 C 0.807408 -0.079453 0.020604 -0.011992 -0.003395 0.046361 31 C -0.492327 0.266806 -0.104785 -0.023714 -0.030052 0.060461 32 H 0.000008 -0.000105 -0.000640 -0.000072 0.000023 0.000011 33 H 0.000481 -0.019786 0.003935 0.000270 -0.000340 -0.001290 34 H -0.001100 0.003774 -0.000292 0.025188 -0.014636 -0.007847 35 H -0.001480 -0.036958 0.031879 0.017512 -0.044783 -0.005995 36 H -0.000001 0.000602 0.001421 0.000212 0.000010 0.000396 37 H 0.000000 0.000041 -0.001392 0.000121 -0.000206 -0.000041 38 H 0.000000 -0.000016 0.000088 -0.000037 0.000024 0.000002 39 H -0.000000 -0.000008 0.000012 0.000401 -0.000114 -0.000010 40 H 0.000014 -0.000432 -0.003466 -0.008285 0.004108 0.000584 41 H 0.003874 0.002535 -0.002344 -0.006501 0.001551 0.002985 42 H -0.020111 0.000221 -0.000212 -0.000065 0.000176 -0.000634 43 H 0.492206 -0.001565 0.000516 -0.000121 0.000267 -0.000354 44 H -0.001565 0.558834 -0.070896 -0.002238 0.003941 0.000739 45 H 0.000516 -0.070896 0.581866 0.002289 -0.004714 0.000422 46 H -0.000121 -0.002238 0.002289 0.500854 -0.034350 -0.027772 47 H 0.000267 0.003941 -0.004714 -0.034350 0.554065 -0.023540 48 H -0.000354 0.000739 0.000422 -0.027772 -0.023540 0.540896 Mulliken charges: 1 1 S -0.335531 2 F -0.120651 3 F -0.183814 4 O -0.045258 5 N 0.219766 6 N -0.065840 7 N -0.209529 8 N 0.429755 9 N -0.251592 10 C -0.034421 11 C -0.149064 12 C -1.227693 13 C 0.375207 14 C -0.070677 15 C -0.801848 16 C 0.310696 17 C 0.040670 18 C -0.564227 19 C -1.830447 20 C 0.930802 21 C -0.396021 22 C -0.684600 23 C 2.218707 24 C -0.761022 25 C -0.034871 26 C 0.959666 27 C -0.080714 28 C -0.544725 29 C 0.129609 30 C -0.258692 31 C -0.937223 32 H 0.205326 33 H 0.232648 34 H 0.390409 35 H 0.265978 36 H 0.338684 37 H 0.135838 38 H 0.232815 39 H 0.243690 40 H 0.118358 41 H 0.231977 42 H 0.245763 43 H 0.248551 44 H 0.233443 45 H 0.311312 46 H 0.207213 47 H 0.172026 48 H 0.159550 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.335531 2 F -0.120651 3 F -0.183814 4 O 0.345152 5 N 0.219766 6 N -0.065840 7 N -0.209529 8 N 0.429755 9 N -0.251592 10 C 0.170905 11 C 0.083584 12 C -0.682938 13 C 0.375207 14 C 0.195301 15 C -0.263059 16 C 0.310696 17 C 0.379354 18 C -0.564227 19 C -1.830447 20 C 0.930802 21 C -0.260183 22 C -0.451785 23 C 2.218707 24 C -0.517332 25 C 0.083487 26 C 0.959666 27 C 0.151263 28 C -0.544725 29 C 0.375372 30 C -0.010141 31 C -0.937223 APT charges: 1 1 S -0.156447 2 F -0.718602 3 F -0.748082 4 O -0.960287 5 N -0.356350 6 N -0.336115 7 N -0.667824 8 N -0.770541 9 N -0.704594 10 C 0.309809 11 C 0.409382 12 C 0.318019 13 C 0.681164 14 C 0.019590 15 C -0.000944 16 C 0.481952 17 C -0.046554 18 C 0.107757 19 C 0.619147 20 C 0.417943 21 C -0.242601 22 C 0.087185 23 C -0.194730 24 C 0.105440 25 C -0.258568 26 C -0.040651 27 C -0.158351 28 C 0.756953 29 C -0.110463 30 C -0.068681 31 C 0.618520 32 H 0.085193 33 H 0.119774 34 H 0.560150 35 H 0.019802 36 H 0.133011 37 H 0.069677 38 H 0.073286 39 H 0.072387 40 H 0.098481 41 H 0.150374 42 H 0.099205 43 H 0.093944 44 H 0.026904 45 H 0.014203 46 H 0.013197 47 H -0.007713 48 H -0.014354 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S -0.156447 2 F -0.718602 3 F -0.748082 4 O -0.400137 5 N -0.356350 6 N -0.336115 7 N -0.667824 8 N -0.770541 9 N -0.704594 10 C 0.395002 11 C 0.529157 12 C 0.359126 13 C 0.681164 14 C 0.039392 15 C -0.009814 16 C 0.481952 17 C 0.086457 18 C 0.107757 19 C 0.619147 20 C 0.417943 21 C -0.172923 22 C 0.160471 23 C -0.194730 24 C 0.177827 25 C -0.160086 26 C -0.040651 27 C -0.007977 28 C 0.756953 29 C -0.011257 30 C 0.025264 31 C 0.618520 Electronic spatial extent (au): = 100278.9138 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -12.3587 Y= 0.9915 Z= -3.1306 Tot= 12.7875 Quadrupole moment (field-independent basis, Debye-Ang): XX= -206.8888 YY= -199.7625 ZZ= -238.2391 XY= -99.5447 XZ= -91.2776 YZ= -1.9484 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.0747 YY= 15.2010 ZZ= -23.2756 XY= -99.5447 XZ= -91.2776 YZ= -1.9484 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -315.2657 YYY= -5268.6068 ZZZ= -4004.3852 XYY= -1030.4167 XXY= -1719.4548 XXZ= -1237.8741 XZZ= -1023.7799 YZZ= -1537.9438 YYZ= -1190.9572 XYZ= -554.5633 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4166.9525 YYYY= -97549.2642 ZZZZ= -60614.8880 XXXY= -2260.6408 XXXZ= -2870.9518 YYYX= -12077.9148 YYYZ= -27558.6594 ZZZX= -12703.9702 ZZZY= -23860.1776 XXYY= -16580.8150 XXZZ= -11157.3005 YYZZ= -21725.9759 XXYZ= -8500.0774 YYXZ= -4915.8525 ZZXY= -5366.3766 N-N= 3.100712593341D+03 E-N=-1.040915960878D+04 KE= 1.789675947241D+03 Exact polarizability: 471.645 -72.366 340.362 47.992 -92.959 491.207 Approx polarizability: 564.678 -98.409 380.817 37.486 -93.835 539.754 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 --- -5.5045 -0.0016 -0.0014 0.0011 2.9208 4.3094 Low frequencies --- 13.7060 22.5883 25.4195 Diagonal vibrational polarizability: 103.7160512 95.2682634 126.1835870 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 -- 13.2043 22.5741 25.3543 Red. masses -- 8.8592 4.2043 5.9902 Frc consts -- 0.0009 0.0013 0.0023 IR Inten -- 0.3608 0.1053 0.3838 Atom AN X Y Z X Y Z X Y Z 1 16 -0.06 -0.10 -0.07 -0.00 0.02 0.00 -0.02 0.05 0.03 2 9 0.00 0.07 0.05 -0.02 -0.03 -0.04 -0.01 -0.01 -0.09 3 9 -0.07 0.05 -0.05 0.04 0.02 0.03 0.03 -0.14 0.04 4 8 -0.04 -0.07 -0.06 -0.02 0.01 0.01 -0.03 0.07 0.05 5 7 0.07 -0.12 0.06 -0.03 -0.01 0.03 -0.03 0.03 0.04 6 7 0.03 -0.19 0.09 -0.08 0.00 0.10 -0.15 0.09 0.19 7 7 0.17 -0.20 0.13 0.02 -0.05 0.08 0.09 -0.08 0.08 8 7 -0.03 -0.01 -0.04 -0.01 -0.01 -0.02 -0.02 0.05 0.01 9 7 0.09 0.28 0.05 0.03 0.01 -0.05 0.08 -0.02 -0.13 10 6 0.10 -0.24 0.13 -0.05 -0.02 0.12 -0.07 0.02 0.21 11 6 0.15 -0.13 0.09 0.03 -0.04 0.02 0.11 -0.06 -0.03 12 6 0.02 -0.06 0.02 -0.04 -0.00 -0.01 -0.06 0.08 -0.03 13 6 -0.02 -0.03 -0.02 -0.02 -0.00 -0.01 -0.03 0.05 0.01 14 6 -0.04 -0.01 -0.04 -0.02 -0.01 -0.02 -0.03 0.05 0.01 15 6 -0.07 0.02 -0.07 -0.00 -0.01 -0.01 -0.04 0.04 0.02 16 6 -0.04 -0.04 -0.05 -0.02 -0.01 -0.01 -0.02 0.05 0.02 17 6 -0.05 -0.09 -0.06 0.01 0.03 0.01 -0.00 0.03 0.02 18 6 -0.04 -0.04 -0.05 0.00 0.02 -0.01 -0.01 0.03 0.00 19 6 0.06 0.22 0.03 0.03 0.01 -0.04 0.06 -0.01 -0.10 20 6 -0.02 0.01 -0.03 0.01 0.02 -0.02 0.01 0.02 -0.02 21 6 -0.03 0.00 -0.03 0.11 0.21 0.02 -0.02 -0.12 -0.04 22 6 -0.01 0.07 -0.02 0.12 0.21 0.01 -0.01 -0.13 -0.06 23 6 0.03 0.14 0.01 0.02 0.01 -0.03 0.04 -0.00 -0.07 24 6 0.05 0.15 0.01 -0.08 -0.18 -0.07 0.07 0.13 -0.05 25 6 0.02 0.08 -0.01 -0.09 -0.18 -0.07 0.05 0.14 -0.03 26 6 -0.03 0.02 -0.01 -0.00 -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 0.03 28 6 -0.05 0.06 -0.02 0.03 0.00 0.01 0.02 -0.10 0.01 29 6 -0.04 0.10 0.01 0.03 -0.01 -0.00 0.03 -0.13 -0.04 30 6 -0.02 0.11 0.04 0.01 -0.02 -0.02 0.02 -0.09 -0.07 31 6 -0.01 0.07 0.03 -0.00 -0.02 -0.02 0.00 -0.03 -0.06 32 1 0.09 -0.30 0.15 -0.08 -0.01 0.18 -0.14 0.04 0.32 33 1 0.19 -0.07 0.08 0.08 -0.06 -0.03 0.23 -0.12 -0.15 34 1 -0.03 -0.06 -0.05 -0.02 -0.00 0.00 -0.05 0.07 0.05 35 1 -0.03 0.02 -0.02 -0.02 -0.02 -0.02 -0.03 0.05 0.01 36 1 -0.06 -0.12 -0.07 0.02 0.04 0.01 0.00 0.03 0.02 37 1 -0.06 -0.05 -0.05 0.20 0.38 0.05 -0.06 -0.22 -0.03 38 1 -0.02 0.06 -0.02 0.20 0.37 0.04 -0.03 -0.23 -0.08 39 1 0.08 0.21 0.03 -0.16 -0.33 -0.11 0.10 0.23 -0.06 40 1 0.03 0.09 -0.01 -0.17 -0.32 -0.10 0.07 0.24 -0.01 41 1 -0.06 -0.02 -0.07 0.01 0.01 0.02 -0.01 -0.02 0.06 42 1 -0.04 0.14 0.02 0.04 -0.01 -0.00 0.05 -0.17 -0.05 43 1 -0.01 0.15 0.07 0.01 -0.03 -0.03 0.03 -0.11 -0.11 44 1 0.06 -0.00 0.03 -0.03 0.01 -0.04 -0.03 0.09 -0.11 45 1 -0.01 -0.08 0.01 -0.08 0.00 -0.01 -0.15 0.11 -0.03 46 1 -0.08 -0.01 -0.08 0.00 -0.01 -0.01 -0.03 0.05 0.01 47 1 -0.08 0.03 -0.08 -0.00 -0.02 -0.02 -0.03 0.04 0.04 48 1 -0.06 0.04 -0.06 0.00 -0.01 -0.01 -0.05 0.03 0.02 4 5 6 A A A Frequencies -- 32.9369 34.0673 47.7873 Red. masses -- 7.4668 10.6537 7.4671 Frc consts -- 0.0048 0.0073 0.0100 IR Inten -- 2.4530 0.8683 1.1324 Atom AN X Y Z X Y Z X Y Z 1 16 0.09 0.04 -0.02 -0.02 0.07 0.08 0.07 0.23 0.03 2 9 -0.09 -0.09 0.00 -0.14 -0.22 -0.10 0.02 -0.03 0.00 3 9 -0.09 0.15 -0.13 0.23 0.34 0.18 0.01 -0.00 -0.04 4 8 0.07 0.05 -0.08 -0.07 -0.05 0.01 0.00 -0.10 -0.05 5 7 0.01 -0.02 0.00 -0.00 -0.05 -0.07 -0.04 -0.09 0.05 6 7 -0.09 0.04 0.13 0.00 -0.07 -0.08 0.02 -0.17 -0.03 7 7 0.10 -0.10 0.03 0.07 -0.17 -0.17 -0.15 0.09 0.22 8 7 0.08 -0.00 -0.01 -0.05 -0.00 0.03 -0.04 -0.10 -0.05 9 7 -0.16 -0.14 0.14 0.05 -0.01 -0.07 0.04 0.04 -0.05 10 6 -0.03 -0.01 0.15 0.05 -0.14 -0.14 -0.06 -0.06 0.07 11 6 0.12 -0.10 -0.06 0.04 -0.11 -0.12 -0.14 0.07 0.20 12 6 -0.00 -0.00 -0.05 -0.03 -0.01 -0.03 -0.01 -0.12 0.00 13 6 0.03 0.00 -0.05 -0.06 -0.04 -0.00 0.00 -0.09 -0.04 14 6 0.07 -0.06 -0.03 -0.07 -0.01 0.03 0.00 -0.10 -0.06 15 6 0.14 -0.09 0.00 -0.10 -0.02 0.05 0.04 -0.12 -0.02 16 6 0.09 -0.01 -0.02 -0.05 0.01 0.04 -0.01 -0.03 -0.04 17 6 0.08 0.08 -0.00 -0.01 0.08 0.07 0.05 0.24 0.05 18 6 0.08 0.05 0.01 -0.02 0.03 0.04 -0.00 0.05 -0.01 19 6 -0.10 -0.09 0.11 0.03 -0.01 -0.04 0.02 0.03 -0.04 20 6 0.05 0.04 0.03 -0.01 0.02 0.02 -0.01 0.02 -0.01 21 6 -0.00 0.02 0.02 -0.01 -0.04 0.02 -0.03 -0.04 -0.02 22 6 -0.05 -0.01 0.04 0.00 -0.05 -0.00 -0.02 -0.04 -0.03 23 6 -0.04 -0.03 0.08 0.02 0.00 -0.02 0.01 0.02 -0.03 24 6 0.02 -0.00 0.10 0.02 0.06 -0.01 0.02 0.07 -0.02 25 6 0.06 0.03 0.07 0.00 0.07 0.01 0.01 0.07 -0.01 26 6 -0.03 0.01 -0.06 -0.04 -0.04 -0.00 0.01 -0.05 -0.03 27 6 -0.03 0.07 -0.09 0.05 0.11 0.07 0.01 -0.04 -0.04 28 6 -0.09 0.08 -0.09 0.12 0.18 0.10 0.01 -0.01 -0.03 29 6 -0.15 0.04 -0.06 0.09 0.10 0.05 0.02 0.02 -0.01 30 6 -0.15 -0.02 -0.03 -0.00 -0.05 -0.02 0.03 0.01 0.00 31 6 -0.09 -0.03 -0.03 -0.06 -0.11 -0.04 0.02 -0.02 -0.01 32 1 -0.09 0.02 0.24 0.07 -0.17 -0.16 -0.04 -0.09 0.05 33 1 0.21 -0.16 -0.16 0.05 -0.12 -0.13 -0.20 0.16 0.29 34 1 0.11 0.05 -0.07 -0.08 -0.04 0.01 -0.00 -0.12 -0.07 35 1 0.04 -0.11 -0.06 -0.07 -0.00 0.04 0.00 -0.11 -0.10 36 1 0.08 0.12 0.00 0.01 0.11 0.09 0.09 0.39 0.09 37 1 -0.01 0.03 -0.01 -0.03 -0.09 0.03 -0.05 -0.10 -0.02 38 1 -0.10 -0.03 0.03 -0.00 -0.10 -0.01 -0.03 -0.09 -0.04 39 1 0.03 -0.01 0.13 0.03 0.11 -0.03 0.03 0.12 -0.02 40 1 0.11 0.05 0.08 0.00 0.12 0.01 0.02 0.11 -0.01 41 1 0.01 0.11 -0.12 0.08 0.17 0.11 0.00 -0.06 -0.05 42 1 -0.19 0.04 -0.07 0.15 0.17 0.08 0.03 0.05 0.00 43 1 -0.19 -0.06 -0.01 -0.03 -0.11 -0.06 0.03 0.03 0.02 44 1 0.01 0.00 -0.07 -0.01 0.01 -0.05 -0.02 -0.13 0.02 45 1 -0.04 -0.00 -0.06 -0.04 0.03 -0.02 -0.02 -0.16 -0.01 46 1 0.17 -0.04 0.03 -0.12 -0.04 0.05 0.03 -0.12 0.04 47 1 0.16 -0.12 0.00 -0.11 -0.00 0.06 0.03 -0.12 -0.05 48 1 0.15 -0.12 -0.01 -0.10 -0.03 0.05 0.09 -0.15 -0.03 7 8 9 A A A Frequencies -- 59.4902 66.8322 78.0364 Red. masses -- 8.7205 5.7759 5.9636 Frc consts -- 0.0182 0.0152 0.0214 IR Inten -- 2.5732 0.3848 0.6203 Atom AN X Y Z X Y Z X Y Z 1 16 0.06 0.16 0.04 -0.01 -0.02 -0.00 0.06 0.01 0.09 2 9 0.03 0.02 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 -0.02 -0.07 -0.01 -0.09 -0.01 -0.06 5 7 0.01 0.02 -0.02 -0.06 -0.05 -0.03 -0.04 -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 -0.05 -0.15 -0.06 -0.09 -0.14 -0.03 0.01 0.05 8 7 -0.04 -0.16 -0.04 -0.01 -0.02 0.00 0.04 -0.04 -0.05 9 7 0.14 0.33 0.10 -0.03 -0.12 -0.06 -0.09 0.01 0.24 10 6 -0.04 0.13 0.00 -0.11 0.06 -0.01 -0.05 -0.03 0.03 11 6 0.06 -0.11 -0.16 -0.03 -0.16 -0.15 -0.03 0.03 0.01 12 6 0.02 -0.01 0.02 -0.04 -0.09 0.00 -0.06 0.02 -0.07 13 6 0.03 -0.00 0.02 -0.02 -0.08 -0.01 -0.07 0.01 -0.05 14 6 0.03 -0.01 0.00 -0.02 -0.09 -0.03 -0.09 0.05 0.01 15 6 0.04 -0.01 -0.00 0.03 -0.11 -0.01 -0.24 0.11 -0.05 16 6 0.01 -0.02 -0.00 -0.03 -0.06 -0.02 0.01 -0.01 0.01 17 6 -0.00 0.03 0.00 0.01 0.06 0.03 0.11 -0.04 0.03 18 6 -0.05 -0.13 -0.04 0.01 0.05 0.02 0.10 -0.06 -0.04 19 6 0.05 0.13 0.05 -0.00 -0.04 -0.03 -0.02 -0.02 0.13 20 6 -0.09 -0.20 -0.05 0.02 0.08 0.03 0.10 -0.06 -0.03 21 6 -0.09 -0.20 -0.05 0.03 0.06 0.03 0.06 -0.04 -0.04 22 6 -0.07 -0.12 -0.02 0.03 0.04 0.01 0.02 -0.02 0.00 23 6 -0.03 -0.07 -0.00 0.02 0.04 0.00 0.04 -0.04 0.05 24 6 -0.06 -0.14 -0.01 0.03 0.08 0.01 0.09 -0.06 0.06 25 6 -0.09 -0.21 -0.04 0.03 0.10 0.02 0.12 -0.07 0.02 26 6 0.01 0.00 0.02 -0.00 -0.05 0.00 -0.05 -0.00 -0.06 27 6 -0.00 -0.00 -0.00 -0.03 -0.09 -0.01 -0.05 -0.04 -0.03 28 6 -0.01 0.02 0.00 0.02 0.01 0.02 0.03 -0.00 -0.01 29 6 -0.01 0.04 0.03 0.10 0.17 0.08 0.09 0.07 -0.03 30 6 -0.00 0.04 0.05 0.12 0.20 0.09 0.08 0.10 -0.06 31 6 0.01 0.02 0.04 0.06 0.08 0.05 0.00 0.05 -0.08 32 1 -0.08 0.23 0.06 -0.14 0.14 0.03 -0.06 -0.05 0.05 33 1 0.11 -0.24 -0.27 0.01 -0.27 -0.24 -0.01 0.06 0.01 34 1 0.01 -0.06 -0.02 -0.02 -0.07 -0.01 -0.08 -0.02 -0.06 35 1 0.03 -0.02 -0.00 -0.02 -0.11 -0.06 -0.08 0.11 0.12 36 1 0.00 0.10 0.02 0.02 0.10 0.04 0.16 -0.04 0.05 37 1 -0.11 -0.22 -0.05 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 -0.05 -0.12 -0.00 0.03 0.09 -0.00 0.10 -0.06 0.10 40 1 -0.09 -0.24 -0.04 0.03 0.12 0.02 0.16 -0.08 0.02 41 1 0.00 -0.01 -0.02 -0.08 -0.19 -0.05 -0.09 -0.08 -0.02 42 1 -0.02 0.06 0.03 0.15 0.26 0.11 0.15 0.11 -0.01 43 1 -0.00 0.06 0.07 0.19 0.31 0.13 0.13 0.15 -0.07 44 1 -0.00 -0.03 0.05 -0.07 -0.12 0.03 -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 -- 88.4154 107.7454 142.6205 Red. masses -- 5.2215 5.8463 6.0565 Frc consts -- 0.0240 0.0400 0.0726 IR Inten -- 0.0390 0.2284 5.3604 Atom AN X Y Z X Y Z X Y Z 1 16 -0.03 -0.02 0.01 -0.03 -0.05 0.02 0.06 0.00 -0.05 2 9 0.01 -0.09 0.03 -0.01 -0.01 -0.10 0.05 0.09 -0.01 3 9 0.01 0.07 -0.06 -0.01 -0.00 -0.08 0.03 0.04 -0.02 4 8 -0.00 -0.18 -0.08 0.01 0.03 -0.05 0.01 0.01 -0.03 5 7 0.14 -0.06 -0.05 0.01 0.01 -0.09 -0.06 0.01 0.04 6 7 0.08 0.11 0.06 -0.03 -0.05 -0.06 -0.04 -0.00 0.02 7 7 -0.03 0.15 0.08 0.03 0.06 0.09 -0.03 -0.05 -0.04 8 7 -0.02 0.03 0.02 0.03 0.12 0.12 0.04 -0.10 0.01 9 7 0.00 -0.02 -0.04 0.17 0.07 -0.08 0.24 -0.08 -0.23 10 6 -0.02 0.23 0.13 -0.01 -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 0.07 -0.00 0.06 -0.11 0.17 -0.12 0.13 -0.17 16 6 -0.02 0.02 0.02 0.03 0.07 0.09 0.06 -0.09 -0.03 17 6 -0.03 -0.02 0.00 -0.05 -0.04 0.04 0.01 0.04 -0.01 18 6 -0.02 0.01 0.01 -0.02 0.04 0.10 0.00 -0.03 0.03 19 6 -0.00 0.00 -0.02 0.04 -0.02 0.00 0.03 -0.02 0.05 20 6 -0.01 0.02 0.01 -0.05 -0.01 0.09 -0.04 -0.01 0.10 21 6 -0.01 0.02 0.01 -0.04 -0.05 0.09 -0.06 0.01 0.11 22 6 -0.00 0.02 0.01 -0.03 -0.08 0.07 -0.07 0.02 0.14 23 6 -0.00 0.02 0.00 -0.04 -0.08 0.04 -0.06 0.01 0.17 24 6 -0.01 0.03 0.00 -0.08 -0.08 0.04 -0.05 -0.00 0.17 25 6 -0.01 0.03 0.01 -0.08 -0.05 0.07 -0.03 -0.02 0.14 26 6 0.02 -0.07 -0.03 -0.03 -0.05 -0.09 0.02 0.04 -0.02 27 6 0.02 -0.03 -0.05 -0.04 -0.06 -0.10 0.02 0.05 -0.02 28 6 0.01 0.01 -0.04 0.01 0.02 -0.07 0.01 0.01 -0.03 29 6 -0.02 0.01 -0.01 0.08 0.15 -0.03 -0.03 -0.06 -0.06 30 6 -0.02 -0.03 0.01 0.07 0.13 -0.04 -0.02 -0.04 -0.05 31 6 0.01 -0.07 0.00 0.01 0.02 -0.08 0.02 0.03 -0.03 32 1 -0.09 0.38 0.22 -0.04 -0.06 0.10 -0.01 -0.06 -0.05 33 1 0.09 -0.14 -0.10 0.07 0.13 -0.00 -0.06 -0.02 0.01 34 1 -0.01 -0.15 -0.06 0.06 0.10 -0.00 0.03 -0.00 -0.04 35 1 0.03 0.13 0.08 -0.00 -0.06 -0.00 0.02 0.06 0.11 36 1 -0.03 -0.05 -0.00 -0.09 -0.11 0.00 -0.01 0.10 -0.01 37 1 -0.01 0.02 0.02 -0.03 -0.04 0.12 -0.07 0.01 0.09 38 1 0.00 0.01 0.01 -0.01 -0.09 0.07 -0.10 0.04 0.14 39 1 -0.01 0.03 -0.01 -0.09 -0.09 0.01 -0.05 -0.01 0.19 40 1 -0.02 0.03 0.01 -0.10 -0.04 0.06 -0.01 -0.03 0.15 41 1 0.04 -0.03 -0.07 -0.07 -0.12 -0.12 0.04 0.07 -0.01 42 1 -0.03 0.04 -0.00 0.13 0.24 -0.00 -0.06 -0.12 -0.08 43 1 -0.04 -0.04 0.04 0.12 0.21 -0.01 -0.04 -0.08 -0.06 44 1 0.13 -0.09 0.07 0.02 0.06 -0.22 -0.05 -0.04 0.03 45 1 0.22 -0.11 -0.01 -0.10 0.11 -0.13 -0.03 -0.05 0.01 46 1 -0.29 -0.04 -0.06 0.06 -0.08 0.26 -0.09 0.11 -0.40 47 1 -0.28 0.17 0.03 0.06 -0.10 0.20 -0.09 0.10 -0.10 48 1 -0.24 0.09 0.00 0.08 -0.21 0.14 -0.30 0.28 -0.12 13 14 15 A A A Frequencies -- 148.7426 156.9181 169.4714 Red. masses -- 8.4609 7.7950 7.2099 Frc consts -- 0.1103 0.1131 0.1220 IR Inten -- 9.6137 2.3625 2.1410 Atom AN X Y Z X Y Z X Y Z 1 16 -0.03 -0.05 0.02 -0.02 0.07 0.08 0.01 -0.03 -0.02 2 9 0.17 0.33 0.05 0.05 0.20 -0.03 -0.20 0.09 -0.18 3 9 0.13 0.19 0.05 0.06 0.10 0.04 -0.00 -0.14 0.21 4 8 -0.02 -0.07 -0.08 -0.03 0.01 -0.03 -0.06 -0.05 -0.14 5 7 -0.03 -0.06 0.02 0.06 -0.01 -0.08 0.13 -0.09 0.01 6 7 -0.03 -0.02 0.02 0.03 -0.00 -0.04 0.15 0.03 0.03 7 7 -0.07 -0.04 -0.02 0.04 0.07 0.04 -0.01 0.06 0.00 8 7 0.03 0.16 0.05 -0.10 -0.19 -0.03 0.02 -0.01 -0.03 9 7 0.00 0.13 0.10 -0.06 -0.21 -0.05 0.07 0.03 -0.04 10 6 -0.05 -0.01 -0.00 0.02 0.04 0.03 0.06 0.12 0.02 11 6 -0.06 -0.07 -0.01 0.07 0.04 -0.03 0.04 -0.07 0.00 12 6 -0.01 -0.08 0.03 0.02 0.03 -0.06 0.10 -0.07 0.11 13 6 -0.01 -0.03 -0.03 -0.03 0.01 -0.02 -0.06 0.02 -0.00 14 6 -0.02 -0.02 -0.01 -0.01 -0.03 0.02 -0.02 -0.04 -0.03 15 6 -0.02 -0.09 0.10 0.11 -0.11 0.12 0.14 -0.05 -0.04 16 6 -0.01 0.06 0.03 -0.05 -0.02 0.03 -0.01 -0.05 -0.03 17 6 0.03 0.05 0.04 -0.09 -0.17 -0.01 0.05 0.06 0.00 18 6 0.05 0.13 0.04 -0.11 -0.24 -0.04 0.04 0.05 -0.01 19 6 -0.01 -0.04 -0.01 0.04 0.06 0.03 -0.01 -0.02 0.02 20 6 0.04 0.07 0.01 -0.07 -0.15 -0.02 0.02 0.04 0.01 21 6 0.03 -0.01 -0.00 -0.01 -0.03 0.01 -0.01 0.02 0.00 22 6 -0.01 -0.11 -0.04 0.07 0.15 0.05 -0.04 -0.03 0.01 23 6 -0.02 -0.12 -0.05 0.10 0.19 0.06 -0.05 -0.05 0.03 24 6 -0.02 -0.09 -0.05 0.07 0.14 0.05 -0.02 -0.04 0.04 25 6 0.01 0.01 -0.02 -0.01 -0.04 0.01 0.02 0.00 0.03 26 6 -0.01 0.01 -0.03 -0.06 -0.01 -0.04 -0.14 0.11 0.02 27 6 0.00 0.02 -0.02 -0.05 -0.02 -0.03 -0.12 0.08 0.08 28 6 0.00 -0.01 -0.03 -0.01 -0.01 -0.02 -0.03 0.00 0.08 29 6 -0.10 -0.21 -0.11 -0.03 -0.07 -0.07 0.03 0.01 -0.00 30 6 -0.08 -0.16 -0.10 -0.03 -0.05 -0.08 -0.01 0.05 -0.07 31 6 0.02 0.04 -0.03 -0.02 0.03 -0.05 -0.12 0.09 -0.06 32 1 -0.05 0.02 -0.01 -0.01 0.05 0.08 0.04 0.23 0.03 33 1 -0.06 -0.10 -0.01 0.10 0.05 -0.05 0.01 -0.15 -0.01 34 1 0.01 -0.01 -0.04 -0.03 -0.04 -0.06 -0.00 -0.05 -0.13 35 1 -0.02 -0.03 -0.06 -0.04 -0.08 -0.05 -0.06 -0.11 -0.06 36 1 0.04 -0.01 0.03 -0.08 -0.16 -0.00 0.06 0.10 0.02 37 1 0.05 0.01 0.01 -0.04 -0.07 -0.01 -0.00 0.03 -0.01 38 1 -0.01 -0.14 -0.04 0.10 0.22 0.06 -0.07 -0.04 0.01 39 1 -0.04 -0.12 -0.07 0.10 0.19 0.07 -0.02 -0.06 0.05 40 1 0.01 0.04 -0.02 -0.03 -0.10 0.00 0.04 0.01 0.03 41 1 0.03 0.07 0.00 -0.05 -0.00 -0.01 -0.16 0.08 0.14 42 1 -0.15 -0.31 -0.14 -0.03 -0.10 -0.07 0.09 -0.03 -0.00 43 1 -0.10 -0.22 -0.13 -0.03 -0.05 -0.09 0.03 0.04 -0.14 44 1 -0.03 -0.10 0.09 0.05 0.06 -0.06 0.08 -0.02 0.28 45 1 0.05 -0.14 0.01 0.02 0.06 -0.05 0.24 -0.15 0.10 46 1 -0.08 -0.14 0.24 0.11 -0.07 0.27 0.20 0.03 0.02 47 1 -0.08 -0.01 0.06 0.11 -0.11 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 -- 184.8857 204.2953 217.8650 Red. masses -- 4.9386 2.7904 1.5377 Frc consts -- 0.0995 0.0686 0.0430 IR Inten -- 1.3866 6.4695 0.5376 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 0.04 0.03 -0.04 -0.01 -0.01 -0.03 -0.02 0.00 2 9 -0.03 -0.04 -0.12 0.00 0.02 -0.05 0.00 0.00 -0.01 3 9 -0.03 -0.06 -0.11 0.00 0.01 -0.04 -0.01 -0.01 -0.03 4 8 0.05 -0.02 -0.09 0.01 0.01 -0.01 -0.01 0.01 0.02 5 7 -0.06 -0.00 0.19 0.01 -0.00 0.02 0.01 0.01 -0.02 6 7 0.01 0.03 0.11 0.02 0.01 0.01 -0.00 0.01 -0.01 7 7 -0.07 -0.10 -0.08 -0.00 -0.00 -0.01 0.02 0.02 0.01 8 7 0.00 0.06 0.04 -0.04 -0.05 0.07 -0.04 -0.06 -0.01 9 7 -0.03 -0.04 0.01 -0.06 -0.01 0.13 0.01 0.00 0.04 10 6 0.00 -0.02 -0.06 0.01 0.01 -0.00 0.01 0.00 0.00 11 6 -0.11 -0.09 0.07 -0.00 -0.01 0.01 0.02 0.02 -0.01 12 6 0.02 -0.09 0.14 0.01 -0.01 0.02 -0.01 0.02 -0.02 13 6 0.05 0.02 -0.01 0.00 0.01 -0.00 -0.00 0.00 0.01 14 6 0.03 0.05 0.03 0.01 -0.02 0.01 -0.01 -0.02 -0.02 15 6 -0.03 -0.00 0.12 0.05 0.05 -0.10 -0.00 0.01 -0.06 16 6 0.02 0.09 0.05 -0.01 -0.06 0.01 -0.04 -0.06 -0.02 17 6 -0.05 -0.10 -0.01 -0.06 0.06 0.05 -0.00 0.06 0.04 18 6 -0.03 -0.05 0.01 -0.07 0.01 0.09 -0.02 0.01 0.02 19 6 0.02 0.02 0.00 0.07 -0.02 -0.03 0.03 -0.03 0.01 20 6 -0.03 -0.05 0.00 -0.05 0.00 0.08 -0.00 0.01 0.03 21 6 -0.00 -0.02 0.01 0.03 -0.04 0.09 0.02 -0.01 0.04 22 6 0.03 0.03 0.01 0.11 -0.05 0.02 0.03 -0.03 0.01 23 6 0.04 0.05 0.00 0.09 -0.02 -0.06 0.02 -0.03 0.00 24 6 0.02 0.03 -0.00 0.00 0.02 -0.07 0.00 -0.01 -0.00 25 6 -0.02 -0.02 -0.00 -0.07 0.02 0.01 -0.01 0.01 0.02 26 6 0.06 0.09 -0.02 0.01 0.01 -0.02 0.02 0.02 0.00 27 6 0.07 0.12 -0.03 0.01 0.02 -0.02 0.03 0.04 0.01 28 6 0.04 0.05 -0.06 0.01 0.01 -0.03 0.01 0.02 -0.01 29 6 0.04 0.03 -0.07 0.01 0.00 -0.04 -0.00 -0.00 -0.01 30 6 0.04 0.03 -0.07 0.01 0.01 -0.03 0.00 0.00 -0.01 31 6 0.04 0.03 -0.06 0.01 0.01 -0.03 0.01 0.01 -0.00 32 1 0.06 -0.00 -0.16 0.01 0.02 -0.01 0.00 -0.01 0.02 33 1 -0.18 -0.13 0.11 -0.01 -0.02 0.01 0.04 0.03 -0.02 34 1 0.09 -0.02 -0.08 0.03 0.02 0.00 -0.03 -0.02 0.00 35 1 0.05 0.07 0.01 -0.00 -0.03 0.04 -0.00 -0.01 -0.02 36 1 -0.07 -0.17 -0.04 -0.08 0.12 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 -0.02 0.02 0.02 41 1 0.09 0.14 -0.03 0.01 0.02 -0.03 0.03 0.05 0.01 42 1 0.01 -0.01 -0.09 0.00 -0.00 -0.04 -0.02 -0.03 -0.02 43 1 0.02 -0.00 -0.07 0.01 0.00 -0.03 -0.01 -0.01 -0.01 44 1 -0.05 -0.13 0.26 0.01 -0.01 0.04 0.00 0.03 -0.04 45 1 0.09 -0.24 0.11 0.02 -0.03 0.01 -0.02 0.05 -0.01 46 1 -0.20 -0.16 0.34 0.29 0.28 -0.45 -0.28 -0.27 0.30 47 1 -0.19 0.20 -0.01 0.27 -0.23 0.13 -0.27 0.31 -0.45 48 1 0.23 -0.09 0.09 -0.38 0.17 -0.06 0.55 0.02 -0.06 19 20 21 A A A Frequencies -- 225.9505 251.3796 273.0738 Red. masses -- 5.4258 6.1139 7.5761 Frc consts -- 0.1632 0.2276 0.3329 IR Inten -- 3.4768 0.2440 0.9941 Atom AN X Y Z X Y Z X Y Z 1 16 -0.10 -0.05 0.18 -0.00 0.04 -0.03 -0.10 0.11 -0.11 2 9 0.06 -0.04 -0.02 0.02 -0.01 0.07 0.01 -0.06 0.05 3 9 -0.02 0.02 -0.15 -0.07 -0.14 -0.01 0.03 0.05 0.02 4 8 -0.09 -0.03 0.06 -0.08 -0.10 -0.05 -0.14 -0.13 -0.02 5 7 0.02 0.01 0.03 0.00 -0.09 -0.19 -0.02 0.04 0.06 6 7 0.04 0.03 0.02 -0.09 -0.10 -0.11 -0.00 0.03 0.04 7 7 0.01 0.01 -0.01 -0.03 0.02 0.06 0.01 -0.02 -0.02 8 7 -0.11 -0.03 -0.08 0.01 0.09 0.02 -0.06 0.20 -0.04 9 7 0.07 0.04 -0.07 0.02 -0.04 0.03 0.15 -0.13 0.12 10 6 0.03 0.02 -0.01 -0.10 -0.03 0.05 0.02 -0.00 -0.02 11 6 0.01 -0.00 0.01 0.03 -0.03 -0.11 -0.02 0.01 0.03 12 6 0.00 0.01 0.03 -0.02 -0.02 -0.08 0.00 0.01 0.02 13 6 -0.03 0.02 0.01 -0.03 -0.01 -0.03 -0.04 0.02 -0.02 14 6 -0.09 0.00 -0.02 -0.03 0.01 -0.03 -0.06 0.09 -0.08 15 6 0.14 0.00 -0.04 0.01 -0.03 0.02 0.15 0.08 -0.07 16 6 -0.16 -0.02 -0.01 0.01 0.07 0.00 -0.08 0.16 -0.06 17 6 0.07 -0.01 0.09 -0.03 -0.03 -0.04 -0.09 0.01 -0.13 18 6 0.03 -0.00 -0.04 -0.01 0.01 -0.00 -0.04 0.06 -0.06 19 6 -0.07 -0.03 0.04 0.05 0.00 0.03 0.15 -0.07 0.16 20 6 0.08 0.04 -0.06 -0.01 -0.03 0.00 0.01 -0.03 -0.04 21 6 0.01 0.06 -0.07 0.01 -0.04 0.01 0.07 -0.07 -0.01 22 6 -0.09 0.01 -0.01 0.03 -0.01 0.02 0.08 -0.03 0.04 23 6 -0.09 -0.05 0.05 0.05 0.01 0.03 0.13 -0.04 0.13 24 6 0.00 -0.04 0.07 0.02 -0.01 0.02 0.07 -0.06 0.11 25 6 0.09 0.01 0.00 -0.01 -0.04 0.02 0.06 -0.08 0.06 26 6 0.07 0.02 -0.01 0.08 0.14 0.05 -0.02 -0.05 -0.02 27 6 0.09 0.06 -0.02 0.19 0.32 0.13 -0.07 -0.15 -0.04 28 6 0.04 0.03 -0.05 0.07 0.11 0.07 -0.03 -0.06 -0.01 29 6 0.01 0.00 -0.05 -0.03 -0.04 0.02 0.00 0.01 0.02 30 6 0.03 -0.00 -0.03 -0.01 0.00 0.03 -0.01 -0.01 0.02 31 6 0.06 -0.00 -0.02 0.04 0.07 0.05 -0.01 -0.04 0.00 32 1 0.04 0.03 -0.02 -0.17 -0.01 0.16 0.04 -0.02 -0.05 33 1 -0.00 -0.01 0.02 0.09 -0.02 -0.16 -0.04 0.01 0.05 34 1 -0.17 -0.07 0.03 -0.07 -0.04 -0.01 -0.20 -0.07 0.01 35 1 -0.10 -0.04 -0.10 -0.04 -0.02 -0.04 -0.07 0.05 -0.16 36 1 0.16 -0.00 0.15 -0.06 -0.08 -0.06 -0.13 -0.07 -0.16 37 1 0.00 0.11 -0.13 0.01 -0.05 0.02 0.07 -0.09 0.01 38 1 -0.16 0.02 -0.03 0.03 0.01 0.02 0.02 0.01 0.03 39 1 0.02 -0.06 0.13 0.01 -0.00 0.01 0.06 -0.06 0.08 40 1 0.16 0.01 0.01 -0.00 -0.05 0.01 0.13 -0.13 0.07 41 1 0.11 0.08 -0.04 0.23 0.40 0.16 -0.10 -0.20 -0.05 42 1 -0.02 -0.04 -0.06 -0.13 -0.23 -0.04 0.05 0.08 0.05 43 1 0.00 -0.03 -0.02 -0.06 -0.10 -0.01 0.01 0.03 0.03 44 1 0.01 0.04 0.05 -0.02 -0.02 -0.12 -0.01 0.01 0.05 45 1 0.01 -0.00 0.03 -0.00 0.07 -0.05 0.00 -0.04 0.00 46 1 0.37 0.27 -0.17 0.11 0.09 -0.07 0.18 0.16 0.06 47 1 0.35 -0.29 0.06 0.11 -0.14 0.15 0.16 0.00 -0.22 48 1 -0.09 0.03 -0.03 -0.16 -0.06 0.01 0.29 0.08 -0.07 22 23 24 A A A Frequencies -- 281.9357 284.2351 290.5702 Red. masses -- 5.5479 7.0540 4.5632 Frc consts -- 0.2598 0.3358 0.2270 IR Inten -- 0.2768 1.4675 5.0645 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.06 0.07 0.00 -0.11 -0.00 -0.04 -0.02 -0.11 2 9 -0.00 -0.00 -0.02 0.01 -0.02 0.04 0.00 0.03 -0.05 3 9 0.00 0.03 -0.01 0.01 -0.03 0.03 -0.03 0.02 -0.07 4 8 0.04 0.10 0.07 -0.08 -0.20 -0.16 -0.02 0.14 0.19 5 7 0.05 -0.16 -0.06 -0.09 0.23 0.07 0.07 -0.06 0.03 6 7 0.04 -0.09 -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 0.03 0.03 0.01 -0.02 -0.02 -0.06 9 7 -0.07 -0.09 -0.06 -0.07 -0.08 -0.05 0.04 -0.06 0.02 10 6 -0.06 0.02 0.02 0.07 -0.04 -0.03 0.04 0.06 -0.01 11 6 -0.04 -0.13 -0.03 0.05 0.19 0.04 0.00 -0.06 0.02 12 6 -0.01 -0.03 -0.01 0.01 0.03 0.00 -0.02 0.04 0.03 13 6 -0.00 0.02 0.02 0.00 -0.03 -0.03 -0.04 0.02 0.03 14 6 0.02 0.03 0.01 -0.03 -0.04 -0.01 -0.05 -0.04 -0.03 15 6 0.10 0.13 -0.12 -0.03 -0.09 0.03 -0.17 -0.17 0.13 16 6 0.00 0.04 0.03 0.00 -0.05 -0.01 -0.03 -0.03 -0.05 17 6 0.08 0.09 0.08 0.11 0.21 0.09 0.03 0.16 -0.02 18 6 0.06 0.10 0.04 0.06 0.10 0.03 0.01 0.05 -0.03 19 6 0.02 0.16 0.02 0.03 0.15 0.01 0.05 0.01 0.06 20 6 -0.02 -0.09 -0.03 -0.03 -0.08 -0.02 0.01 -0.02 -0.03 21 6 -0.09 -0.14 -0.05 -0.08 -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 0.18 0.02 0.05 0.17 0.02 0.05 0.02 0.05 24 6 -0.00 0.00 -0.00 -0.01 0.00 -0.01 0.02 -0.03 0.04 25 6 -0.06 -0.15 -0.05 -0.07 -0.14 -0.04 0.01 -0.06 0.00 26 6 -0.00 -0.02 -0.00 0.00 0.01 -0.00 0.01 0.01 0.01 27 6 -0.02 -0.05 -0.02 0.02 0.04 0.01 0.03 0.03 0.01 28 6 -0.01 -0.02 -0.01 0.01 0.01 0.01 0.01 0.02 -0.00 29 6 0.00 0.00 -0.00 -0.00 -0.01 0.00 0.01 0.00 -0.01 30 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.00 -0.01 31 6 0.00 -0.01 -0.01 0.00 0.01 0.01 0.01 -0.00 -0.01 32 1 -0.09 0.11 0.05 0.11 -0.18 -0.07 0.04 0.12 -0.02 33 1 -0.05 -0.20 -0.04 0.08 0.28 0.05 -0.03 -0.10 0.04 34 1 0.05 0.13 0.09 -0.03 -0.13 -0.11 -0.11 0.07 0.13 35 1 0.02 0.04 0.01 -0.05 -0.07 -0.01 -0.04 -0.04 -0.04 36 1 0.09 0.04 0.08 0.15 0.29 0.13 0.03 0.25 -0.00 37 1 -0.14 -0.22 -0.09 -0.14 -0.23 -0.07 -0.02 -0.09 -0.04 38 1 -0.03 0.04 -0.01 -0.02 0.02 -0.01 -0.02 0.01 -0.01 39 1 0.00 -0.01 0.03 -0.01 -0.01 0.01 0.02 -0.03 0.04 40 1 -0.09 -0.23 -0.06 -0.11 -0.21 -0.06 0.04 -0.10 0.00 41 1 -0.03 -0.07 -0.02 0.02 0.04 0.01 0.04 0.05 0.02 42 1 0.02 0.03 0.01 -0.02 -0.03 -0.01 0.01 -0.01 -0.01 43 1 0.01 0.02 0.01 -0.01 -0.02 -0.01 0.00 -0.01 -0.01 44 1 0.04 0.04 -0.01 -0.07 -0.09 0.02 0.05 0.14 0.02 45 1 -0.03 -0.01 -0.01 0.06 0.01 0.00 -0.07 0.04 0.03 46 1 0.04 0.07 -0.05 0.01 -0.04 0.01 -0.13 -0.13 0.08 47 1 0.03 0.16 -0.38 0.01 -0.12 0.13 -0.12 -0.15 0.42 48 1 0.31 0.27 -0.08 -0.11 -0.14 0.02 -0.40 -0.34 0.08 25 26 27 A A A Frequencies -- 315.3094 338.8826 377.0928 Red. masses -- 7.4171 8.5947 4.1396 Frc consts -- 0.4345 0.5815 0.3468 IR Inten -- 6.0485 5.8423 5.3007 Atom AN X Y Z X Y Z X Y Z 1 16 -0.17 -0.00 0.07 0.08 -0.02 0.00 -0.01 -0.06 -0.07 2 9 0.03 -0.06 0.14 0.18 -0.19 0.28 -0.00 -0.07 -0.00 3 9 0.06 -0.09 0.15 0.08 -0.07 0.07 0.03 0.05 -0.02 4 8 0.31 0.24 -0.23 -0.23 0.15 -0.15 -0.02 0.01 -0.05 5 7 -0.02 0.01 -0.02 0.07 -0.08 0.08 -0.02 -0.02 -0.09 6 7 -0.03 -0.01 -0.02 0.12 0.01 0.06 -0.08 -0.06 -0.07 7 7 0.01 -0.00 0.01 -0.05 0.00 -0.03 -0.02 -0.01 0.04 8 7 -0.12 0.01 -0.05 0.04 -0.05 -0.01 -0.03 -0.14 -0.04 9 7 0.07 -0.04 0.03 -0.04 0.02 -0.00 0.01 0.01 0.00 10 6 -0.01 -0.02 0.00 0.04 0.07 -0.01 -0.07 -0.04 0.03 11 6 0.00 0.01 -0.01 -0.02 -0.09 0.05 0.00 -0.00 -0.07 12 6 0.03 -0.05 -0.02 -0.07 0.10 0.00 0.04 -0.04 0.10 13 6 0.09 0.01 -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 -0.01 0.01 -0.03 -0.01 -0.02 -0.00 24 6 0.03 -0.03 0.05 -0.03 0.02 -0.03 0.01 -0.00 0.00 25 6 0.04 -0.02 0.00 -0.06 0.03 0.02 0.02 0.01 -0.00 26 6 -0.01 0.02 -0.05 -0.02 0.05 -0.12 0.02 0.06 0.02 27 6 -0.02 0.03 -0.03 -0.01 0.02 -0.06 -0.03 -0.06 -0.01 28 6 -0.01 0.01 -0.01 0.02 0.01 -0.05 -0.03 -0.08 -0.02 29 6 -0.01 0.02 -0.01 0.02 0.02 -0.07 -0.01 -0.06 -0.02 30 6 -0.03 0.02 -0.00 -0.03 0.05 -0.10 0.04 0.05 0.00 31 6 -0.03 0.01 0.00 0.01 0.02 -0.09 0.05 0.07 0.01 32 1 -0.02 -0.04 0.02 0.05 0.15 -0.06 -0.10 -0.06 0.09 33 1 0.02 0.03 -0.02 -0.09 -0.16 0.07 0.05 0.01 -0.10 34 1 0.48 0.18 -0.24 -0.12 0.20 -0.11 0.01 -0.03 -0.07 35 1 0.14 0.05 -0.11 -0.25 -0.11 0.06 -0.00 0.16 0.13 36 1 0.03 0.09 0.08 0.03 -0.02 0.00 0.05 0.28 0.06 37 1 0.02 -0.01 -0.06 -0.02 -0.01 0.11 0.00 0.01 -0.02 38 1 -0.05 0.03 -0.02 0.07 -0.03 0.04 0.00 0.04 -0.01 39 1 0.03 -0.03 0.06 -0.04 0.03 -0.06 0.01 0.00 0.01 40 1 0.10 -0.05 0.01 -0.12 0.06 0.02 0.04 0.03 0.00 41 1 -0.01 0.05 -0.04 -0.01 0.02 -0.05 -0.04 -0.08 -0.01 42 1 -0.03 0.04 -0.01 0.03 0.02 -0.08 -0.02 -0.09 -0.03 43 1 -0.02 0.02 -0.01 -0.00 0.05 -0.13 0.06 0.07 0.00 44 1 -0.03 -0.10 0.07 0.05 0.29 0.06 -0.09 -0.10 0.37 45 1 0.12 -0.13 -0.04 -0.15 0.01 -0.04 0.34 -0.15 0.10 46 1 -0.09 -0.07 -0.15 0.01 0.02 0.18 0.10 0.22 0.29 47 1 -0.07 -0.02 0.14 0.00 -0.04 -0.06 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 -- 387.4746 393.6545 403.2327 Red. masses -- 4.3026 2.7724 6.5010 Frc consts -- 0.3806 0.2531 0.6228 IR Inten -- 4.0943 4.0377 11.2051 Atom AN X Y Z X Y Z X Y Z 1 16 -0.02 -0.03 -0.04 0.02 0.01 0.00 0.01 0.00 -0.01 2 9 0.04 0.09 0.03 0.04 0.04 0.02 0.09 -0.05 0.01 3 9 -0.04 -0.09 0.01 -0.03 -0.02 -0.07 0.04 -0.10 0.23 4 8 0.02 -0.07 -0.03 -0.03 0.08 0.01 -0.01 -0.08 0.29 5 7 0.01 -0.03 0.05 -0.02 0.03 -0.06 -0.02 0.02 -0.03 6 7 0.02 -0.01 0.04 -0.05 -0.00 -0.05 -0.04 -0.00 -0.03 7 7 -0.05 -0.02 -0.02 0.04 0.01 0.03 0.02 -0.00 0.01 8 7 -0.03 -0.09 -0.01 0.02 0.03 -0.00 -0.01 0.01 0.03 9 7 0.01 0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.01 10 6 -0.01 0.01 -0.01 -0.01 -0.02 0.02 -0.01 -0.03 0.01 11 6 -0.04 -0.05 0.03 0.04 0.05 -0.04 0.01 0.04 -0.02 12 6 -0.01 0.05 -0.11 0.03 -0.07 0.14 0.05 -0.07 0.05 13 6 0.05 -0.01 0.00 -0.06 0.03 0.00 0.06 -0.05 0.04 14 6 0.04 0.10 0.08 -0.04 -0.02 -0.01 0.04 -0.01 0.01 15 6 0.06 0.13 0.10 -0.01 -0.02 -0.03 -0.00 0.00 -0.00 16 6 0.01 0.01 0.03 -0.00 -0.01 -0.01 0.00 0.00 0.01 17 6 0.01 0.10 0.02 -0.00 -0.03 -0.02 -0.01 0.00 0.01 18 6 -0.02 -0.02 -0.00 0.01 0.01 -0.00 -0.00 0.01 0.02 19 6 -0.02 -0.02 0.01 0.01 0.01 -0.00 -0.01 0.01 0.01 20 6 0.01 -0.02 -0.02 -0.00 0.01 0.01 0.02 -0.00 -0.01 21 6 0.01 0.01 -0.03 -0.00 -0.00 0.01 0.02 0.02 -0.01 22 6 0.00 0.02 -0.01 0.00 -0.01 0.00 -0.02 -0.02 -0.01 23 6 -0.01 -0.01 0.00 0.00 0.01 -0.00 -0.01 0.00 0.00 24 6 0.01 -0.00 0.01 -0.01 0.00 -0.00 0.02 0.02 0.01 25 6 0.03 0.01 -0.01 -0.01 -0.00 0.00 0.01 -0.03 -0.02 26 6 -0.03 -0.08 -0.02 -0.03 -0.03 -0.01 0.02 -0.00 -0.03 27 6 0.01 0.04 -0.00 0.00 -0.03 0.02 -0.09 0.10 -0.17 28 6 0.06 0.14 0.03 0.07 0.05 0.04 -0.12 0.13 -0.17 29 6 0.07 0.17 0.05 0.09 0.10 0.06 -0.08 0.15 -0.24 30 6 -0.10 -0.15 -0.04 -0.05 -0.12 -0.05 -0.07 0.05 -0.10 31 6 -0.09 -0.16 -0.05 -0.06 -0.11 -0.05 0.03 -0.00 -0.08 32 1 0.00 0.04 -0.04 -0.03 -0.07 0.06 -0.02 -0.06 0.03 33 1 -0.09 -0.09 0.05 0.09 0.09 -0.06 0.04 0.07 -0.03 34 1 0.02 -0.07 -0.04 0.01 0.10 0.02 -0.26 -0.14 0.21 35 1 0.06 0.14 0.09 -0.06 -0.05 -0.01 0.06 0.02 -0.00 36 1 0.02 0.19 0.05 -0.01 -0.06 -0.03 -0.03 -0.01 -0.01 37 1 0.01 0.01 -0.04 -0.00 -0.01 0.02 0.03 0.05 -0.03 38 1 -0.01 0.04 -0.01 0.00 -0.02 0.00 -0.04 -0.04 -0.02 39 1 0.02 -0.00 0.02 -0.01 -0.00 -0.01 0.04 0.04 0.03 40 1 0.05 0.02 -0.00 -0.02 -0.01 0.00 0.01 -0.06 -0.02 41 1 0.01 0.02 -0.03 -0.03 -0.06 0.04 -0.00 0.09 -0.32 42 1 0.12 0.29 0.08 0.17 0.19 0.10 -0.15 0.20 -0.23 43 1 -0.14 -0.21 -0.05 -0.06 -0.17 -0.09 -0.14 0.04 0.01 44 1 0.11 0.08 -0.41 -0.14 -0.12 0.57 -0.06 -0.15 0.22 45 1 -0.33 0.18 -0.10 0.47 -0.27 0.13 0.25 -0.15 0.05 46 1 0.08 0.16 0.14 -0.02 -0.02 -0.01 -0.01 -0.02 -0.04 47 1 0.08 0.09 0.09 -0.02 -0.02 -0.06 -0.01 0.02 0.01 48 1 0.09 0.10 0.10 0.02 -0.01 -0.03 -0.02 0.02 0.00 31 32 33 A A A Frequencies -- 407.4050 439.4413 463.6724 Red. masses -- 2.9234 5.5780 12.9537 Frc consts -- 0.2859 0.6346 1.6408 IR Inten -- 0.1782 2.9569 1.5255 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.01 -0.01 0.03 -0.08 0.00 -0.01 0.00 2 9 0.00 -0.00 -0.00 0.03 -0.02 0.02 -0.36 0.11 0.25 3 9 0.00 -0.00 0.01 -0.00 0.01 -0.03 0.41 -0.16 -0.20 4 8 -0.00 -0.00 0.02 -0.05 0.02 -0.04 -0.03 -0.02 0.14 5 7 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.01 6 7 -0.00 0.00 -0.00 0.01 0.01 0.00 -0.01 0.00 0.01 7 7 0.00 0.00 0.00 0.01 0.01 -0.00 -0.00 -0.01 -0.00 8 7 0.00 0.01 0.00 -0.00 0.03 0.25 -0.00 0.01 0.01 9 7 -0.00 0.01 -0.00 0.03 0.05 -0.05 0.00 0.02 -0.00 10 6 0.00 -0.00 0.00 0.02 0.01 -0.00 -0.00 -0.01 -0.00 11 6 0.00 0.00 -0.00 0.01 0.01 0.00 -0.01 0.00 0.01 12 6 0.00 -0.01 0.00 -0.02 0.01 0.03 0.02 -0.03 -0.03 13 6 0.00 -0.00 0.00 -0.07 -0.00 0.01 0.04 -0.01 -0.04 14 6 0.00 -0.01 -0.00 0.01 -0.11 0.09 0.02 0.02 -0.02 15 6 -0.00 -0.01 -0.01 -0.01 -0.02 -0.06 0.00 0.00 -0.00 16 6 0.00 0.00 0.00 0.06 -0.07 0.11 0.01 0.03 0.00 17 6 -0.00 -0.01 -0.00 -0.15 0.08 0.10 0.01 0.03 0.02 18 6 -0.00 -0.01 -0.00 -0.12 -0.02 0.17 -0.01 -0.01 0.01 19 6 -0.01 -0.01 -0.00 -0.15 -0.06 0.07 -0.03 -0.04 -0.01 20 6 0.00 0.00 -0.00 0.07 -0.13 -0.12 -0.02 -0.05 -0.01 21 6 -0.09 -0.18 -0.03 0.07 0.01 -0.15 -0.00 -0.00 0.00 22 6 0.09 0.18 0.03 -0.01 0.08 -0.06 0.01 0.03 0.01 23 6 -0.00 -0.00 -0.00 -0.05 -0.03 0.00 -0.01 -0.01 -0.00 24 6 -0.09 -0.18 -0.04 0.12 0.01 0.02 0.02 0.03 0.01 25 6 0.09 0.19 0.04 0.16 -0.04 -0.09 0.00 -0.00 -0.00 26 6 0.00 -0.00 -0.00 -0.04 -0.02 -0.01 -0.08 0.06 -0.08 27 6 -0.00 0.01 -0.01 0.01 0.03 0.03 -0.04 0.09 -0.19 28 6 -0.01 0.01 -0.01 0.01 -0.01 0.01 0.26 -0.06 -0.25 29 6 -0.00 0.01 -0.01 0.01 -0.03 -0.02 0.05 -0.04 0.01 30 6 -0.00 0.00 -0.00 0.03 0.03 -0.03 0.00 -0.03 0.11 31 6 0.00 0.00 -0.00 -0.00 0.00 -0.03 -0.27 0.10 0.16 32 1 0.00 -0.00 0.00 0.02 0.01 -0.00 0.00 -0.01 -0.01 33 1 0.00 0.01 -0.00 0.01 0.01 0.00 -0.01 0.01 0.01 34 1 -0.02 -0.00 0.01 0.10 0.18 0.08 -0.21 -0.07 0.08 35 1 0.00 -0.01 -0.01 -0.04 -0.16 0.16 0.02 0.02 -0.02 36 1 0.00 0.02 0.01 -0.30 0.10 0.02 0.01 0.04 0.02 37 1 -0.20 -0.41 -0.07 0.08 0.13 -0.25 0.02 0.03 0.01 38 1 0.19 0.40 0.07 -0.03 0.21 -0.05 0.04 0.07 0.02 39 1 -0.20 -0.41 -0.08 0.20 0.06 0.15 0.04 0.07 0.02 40 1 0.19 0.39 0.07 0.27 -0.00 -0.07 0.02 0.03 0.01 41 1 0.00 0.01 -0.02 0.02 0.07 0.06 -0.14 0.09 -0.01 42 1 -0.01 0.01 -0.01 0.02 -0.07 -0.02 -0.23 0.11 0.01 43 1 -0.01 0.00 0.00 0.06 0.07 -0.04 0.11 -0.02 -0.08 44 1 -0.01 -0.01 0.02 -0.02 0.03 0.07 -0.00 -0.04 0.04 45 1 0.02 -0.01 0.00 0.01 0.00 0.03 0.06 -0.09 -0.04 46 1 -0.00 -0.01 -0.01 -0.05 -0.09 -0.16 -0.00 -0.00 -0.01 47 1 -0.00 -0.00 -0.01 -0.05 0.01 -0.19 -0.00 0.01 0.01 48 1 -0.00 -0.00 -0.01 0.04 0.16 -0.01 -0.01 -0.01 -0.01 34 35 36 A A A Frequencies -- 470.5156 481.8721 535.8652 Red. masses -- 5.3204 3.2703 6.9547 Frc consts -- 0.6940 0.4474 1.1766 IR Inten -- 0.4028 6.8785 8.9358 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 0.05 -0.03 -0.00 0.00 0.00 0.13 -0.05 0.05 2 9 -0.01 0.01 0.03 -0.02 -0.04 -0.01 0.00 0.02 -0.06 3 9 0.03 -0.01 -0.03 0.01 -0.01 -0.00 0.05 -0.03 0.01 4 8 -0.00 0.00 -0.02 -0.01 -0.03 -0.03 -0.02 0.01 -0.07 5 7 0.00 -0.00 -0.00 0.01 -0.01 -0.01 0.00 -0.00 -0.01 6 7 0.00 -0.00 -0.00 0.00 -0.02 -0.01 0.01 -0.01 -0.01 7 7 -0.00 0.00 0.00 -0.01 0.00 0.00 -0.00 0.01 0.01 8 7 -0.04 -0.12 0.04 -0.01 -0.01 0.03 0.02 0.00 0.03 9 7 -0.05 -0.10 -0.04 -0.01 -0.00 -0.01 0.19 -0.12 0.16 10 6 -0.00 0.00 0.00 -0.01 0.00 0.00 -0.00 0.01 0.01 11 6 -0.00 -0.00 -0.00 0.00 -0.02 -0.02 0.01 -0.01 -0.01 12 6 -0.00 0.01 0.00 -0.03 0.05 0.02 -0.03 0.05 0.06 13 6 -0.01 -0.00 0.02 0.02 0.04 0.03 -0.04 0.00 0.06 14 6 0.01 -0.01 0.08 0.03 -0.02 -0.02 -0.05 -0.03 0.04 15 6 0.01 0.04 0.04 -0.02 -0.05 -0.01 -0.00 0.00 0.01 16 6 -0.00 -0.09 0.03 0.01 -0.01 0.00 0.01 -0.07 0.00 17 6 -0.10 -0.11 -0.02 -0.03 -0.01 0.02 -0.07 -0.01 0.05 18 6 -0.02 0.05 0.07 -0.01 0.00 0.03 -0.09 0.06 -0.04 19 6 0.09 0.28 0.09 -0.01 0.03 0.01 0.14 -0.11 0.18 20 6 0.17 0.27 0.03 0.02 0.01 -0.00 -0.15 0.10 -0.14 21 6 0.04 0.02 -0.04 0.01 0.00 -0.01 -0.08 0.07 -0.19 22 6 -0.08 -0.16 -0.06 -0.01 -0.01 -0.01 -0.05 0.06 -0.18 23 6 0.04 0.09 0.02 -0.00 0.01 -0.00 0.06 -0.03 0.04 24 6 -0.05 -0.19 -0.03 0.01 -0.02 -0.00 -0.15 0.08 -0.03 25 6 0.07 0.01 -0.03 0.02 -0.00 -0.01 -0.16 0.09 -0.07 26 6 -0.03 -0.02 -0.01 0.11 0.19 0.07 0.04 -0.04 0.06 27 6 0.00 0.04 -0.00 -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 0.01 -0.01 -0.02 -0.08 -0.06 0.23 0.25 0.11 35 1 -0.01 -0.01 0.12 0.02 -0.04 -0.02 -0.07 -0.04 0.08 36 1 -0.15 -0.09 -0.05 -0.05 -0.01 0.01 -0.07 -0.05 0.03 37 1 -0.07 -0.15 -0.11 0.00 -0.01 -0.03 -0.05 0.06 -0.12 38 1 -0.23 -0.40 -0.11 -0.02 -0.03 -0.01 -0.20 0.15 -0.21 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 -- 540.3882 568.7280 570.9579 Red. masses -- 4.8839 4.1739 3.6461 Frc consts -- 0.8403 0.7954 0.7003 IR Inten -- 20.9574 8.7775 26.2977 Atom AN X Y Z X Y Z X Y Z 1 16 -0.05 0.04 -0.03 0.05 -0.04 -0.01 -0.00 -0.02 0.02 2 9 0.00 0.05 -0.11 -0.02 0.02 -0.06 0.01 0.01 0.02 3 9 0.08 -0.05 0.03 -0.01 -0.03 0.04 0.02 0.03 -0.00 4 8 -0.04 0.03 -0.13 -0.04 0.07 0.02 -0.01 -0.05 -0.02 5 7 0.00 -0.00 -0.01 0.00 -0.00 0.01 0.00 0.00 -0.00 6 7 0.01 -0.02 -0.02 -0.00 0.03 0.04 0.00 -0.04 -0.03 7 7 -0.00 0.01 0.01 0.01 -0.01 -0.01 -0.02 0.01 0.01 8 7 0.02 0.02 -0.02 -0.04 -0.00 0.02 -0.01 0.01 0.01 9 7 -0.07 0.06 -0.06 -0.04 -0.07 -0.03 -0.03 -0.06 -0.01 10 6 -0.00 0.01 0.01 0.02 -0.00 -0.01 -0.02 -0.00 0.01 11 6 0.02 -0.02 -0.02 -0.01 0.02 0.03 0.01 -0.03 -0.03 12 6 -0.06 0.08 0.10 0.04 -0.10 -0.11 -0.03 0.09 0.09 13 6 -0.06 0.02 0.08 -0.02 -0.01 -0.14 0.04 0.07 0.05 14 6 -0.09 -0.02 0.02 -0.06 0.05 -0.07 0.09 0.00 -0.06 15 6 -0.01 -0.01 0.01 0.00 0.01 -0.01 -0.01 -0.06 -0.05 16 6 -0.04 -0.06 -0.01 0.02 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 0.03 0.03 18 6 0.05 0.00 0.00 -0.06 -0.08 0.01 -0.03 -0.05 -0.00 19 6 -0.06 0.01 -0.08 0.07 0.21 0.05 0.09 0.18 0.02 20 6 0.05 -0.04 0.05 -0.03 -0.08 -0.01 -0.04 -0.08 -0.02 21 6 0.02 -0.04 0.07 0.04 0.05 0.02 0.03 0.04 0.01 22 6 0.03 -0.01 0.08 -0.01 -0.05 -0.00 -0.02 -0.03 0.00 23 6 -0.02 0.02 -0.01 -0.06 -0.13 -0.03 -0.06 -0.13 -0.02 24 6 0.06 -0.02 0.02 -0.01 -0.05 -0.01 -0.02 -0.03 -0.00 25 6 0.05 -0.05 0.03 0.04 0.06 0.01 0.03 0.05 0.01 26 6 0.08 -0.07 0.11 0.04 -0.08 -0.06 0.04 0.11 0.04 27 6 0.02 0.03 -0.10 0.07 -0.05 -0.03 0.00 0.04 0.01 28 6 -0.04 0.02 -0.13 0.04 0.10 0.03 -0.10 -0.18 -0.06 29 6 -0.09 0.07 -0.04 -0.08 -0.01 0.06 0.04 0.05 0.00 30 6 0.03 -0.08 0.20 -0.03 -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 -0.03 0.05 0.07 0.02 -0.06 -0.06 34 1 0.26 0.26 0.05 -0.00 0.30 0.16 -0.09 -0.21 -0.13 35 1 -0.11 -0.03 0.04 -0.07 0.04 -0.07 0.08 -0.02 -0.10 36 1 0.03 -0.05 -0.05 -0.05 0.13 0.06 0.00 0.06 0.04 37 1 0.01 -0.03 0.05 0.14 0.26 0.06 0.13 0.25 0.04 38 1 0.09 -0.03 0.09 0.09 0.12 0.03 0.07 0.15 0.03 39 1 0.08 -0.03 0.08 0.08 0.12 0.03 0.06 0.14 0.03 40 1 0.03 -0.03 0.02 0.13 0.26 0.05 0.13 0.25 0.05 41 1 0.15 0.08 -0.25 0.03 -0.14 -0.10 0.09 0.20 0.08 42 1 -0.27 0.26 -0.01 -0.23 -0.16 -0.00 0.23 0.37 0.11 43 1 -0.05 -0.02 0.42 -0.14 -0.13 0.11 0.12 0.20 0.04 44 1 -0.03 0.11 0.07 -0.02 -0.09 0.12 0.01 0.10 -0.02 45 1 -0.06 0.15 0.12 0.17 -0.30 -0.15 -0.08 0.18 0.11 46 1 0.03 0.05 0.06 0.04 0.08 0.07 -0.07 -0.15 -0.11 47 1 0.02 -0.07 -0.05 0.03 -0.04 -0.04 -0.06 0.05 0.07 48 1 0.04 -0.01 0.00 0.05 -0.04 -0.03 -0.10 -0.10 -0.06 40 41 42 A A A Frequencies -- 576.0831 582.3819 604.4543 Red. masses -- 6.0363 4.8360 1.3542 Frc consts -- 1.1803 0.9664 0.2915 IR Inten -- 1.0298 4.6704 169.0231 Atom AN X Y Z X Y Z X Y Z 1 16 -0.04 0.03 -0.02 -0.07 0.04 -0.01 -0.01 0.01 0.01 2 9 0.01 -0.02 0.03 0.01 -0.03 0.03 -0.01 0.00 0.02 3 9 -0.00 -0.01 -0.03 -0.00 -0.00 -0.04 -0.01 0.01 0.00 4 8 0.04 -0.01 -0.00 0.05 -0.02 -0.01 -0.01 -0.05 0.01 5 7 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 6 7 0.00 0.01 -0.00 0.00 0.00 -0.01 -0.00 0.00 0.00 7 7 0.01 0.01 0.00 0.01 0.01 0.00 -0.00 -0.00 -0.00 8 7 0.06 0.03 -0.00 0.10 0.04 -0.05 0.01 0.00 -0.01 9 7 -0.08 -0.03 0.10 0.03 -0.06 -0.05 -0.00 -0.00 -0.00 10 6 0.01 0.00 -0.00 0.01 0.01 0.00 -0.00 -0.00 -0.00 11 6 0.01 0.01 0.00 0.01 0.01 -0.00 -0.01 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 -0.07 0.10 0.03 0.00 -0.01 14 6 -0.03 -0.06 0.12 -0.03 -0.06 0.12 -0.01 0.02 -0.02 15 6 0.01 0.03 0.03 0.01 0.03 0.04 -0.01 0.01 0.02 16 6 -0.01 -0.08 0.03 -0.02 -0.10 0.02 -0.02 -0.09 -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 -0.32 -0.08 0.16 0.22 -0.00 0.01 0.00 20 6 0.01 -0.07 -0.10 -0.10 -0.08 0.04 -0.00 -0.01 0.00 21 6 0.04 0.01 -0.06 -0.06 0.03 0.05 -0.00 -0.01 0.00 22 6 -0.10 0.01 0.14 0.05 -0.00 -0.11 0.00 0.00 0.00 23 6 -0.12 -0.07 0.08 -0.00 -0.14 -0.09 -0.00 -0.01 -0.00 24 6 -0.15 0.04 0.12 0.07 -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 -0.10 -0.05 0.03 0.02 0.05 -0.00 27 6 -0.06 0.01 0.00 -0.08 0.02 0.01 0.01 0.00 0.01 28 6 0.05 0.09 0.02 0.06 0.10 0.02 -0.03 -0.05 -0.01 29 6 0.02 -0.03 -0.06 0.03 -0.03 -0.07 0.02 0.01 0.01 30 6 0.04 0.01 -0.04 0.05 0.01 -0.05 -0.02 -0.00 -0.04 31 6 0.02 0.06 -0.00 0.02 0.05 -0.01 -0.02 0.02 -0.02 32 1 0.01 -0.00 0.00 0.00 0.00 0.01 -0.00 0.00 -0.00 33 1 0.01 0.01 -0.00 0.02 0.01 -0.01 -0.01 -0.00 0.00 34 1 0.13 0.03 0.04 0.11 -0.09 -0.03 0.30 0.74 0.52 35 1 -0.02 -0.05 0.14 -0.02 -0.04 0.14 -0.01 0.03 0.02 36 1 0.05 -0.08 -0.05 0.15 -0.14 -0.08 -0.00 -0.06 -0.02 37 1 0.09 0.23 -0.16 0.08 0.23 0.20 0.01 0.02 0.01 38 1 -0.16 0.23 0.15 0.25 0.18 -0.06 0.02 0.03 0.01 39 1 -0.05 0.14 0.25 0.15 0.23 -0.15 0.02 0.02 0.01 40 1 0.24 0.11 -0.01 -0.03 0.30 0.10 0.01 0.02 0.01 41 1 -0.11 -0.07 -0.01 -0.13 -0.06 -0.01 0.02 0.03 0.03 42 1 -0.05 -0.21 -0.12 -0.04 -0.22 -0.13 0.10 0.08 0.04 43 1 -0.01 -0.09 -0.10 0.01 -0.08 -0.10 0.01 0.02 -0.06 44 1 -0.00 -0.01 -0.06 0.00 0.01 -0.08 0.02 -0.04 -0.06 45 1 -0.07 0.09 0.04 -0.10 0.14 0.07 -0.01 -0.00 -0.02 46 1 0.02 0.03 -0.03 0.03 0.04 -0.01 0.01 0.05 0.09 47 1 0.01 -0.02 -0.09 0.02 -0.02 -0.08 0.01 0.00 0.05 48 1 0.05 0.16 0.07 0.05 0.16 0.07 0.00 -0.06 0.00 43 44 45 A A A Frequencies -- 625.1264 636.6885 648.7756 Red. masses -- 3.2384 5.1104 4.2136 Frc consts -- 0.7456 1.2206 1.0449 IR Inten -- 10.8892 5.8168 8.5828 Atom AN X Y Z X Y Z X Y Z 1 16 -0.09 -0.01 0.01 0.16 -0.05 -0.02 -0.03 0.01 0.03 2 9 0.00 -0.00 0.00 0.00 -0.02 0.05 -0.01 0.01 -0.02 3 9 -0.00 -0.01 -0.01 -0.03 0.01 -0.03 0.00 -0.03 0.01 4 8 -0.06 -0.04 -0.00 0.11 -0.06 -0.02 -0.06 -0.04 -0.00 5 7 -0.01 0.01 0.01 -0.03 0.04 0.03 -0.07 0.12 0.12 6 7 0.01 -0.01 -0.01 0.02 -0.03 -0.05 0.06 -0.10 -0.09 7 7 -0.00 0.01 0.01 -0.01 0.03 0.02 -0.06 0.06 0.07 8 7 0.07 -0.04 -0.01 -0.16 0.08 -0.02 0.00 -0.03 0.00 9 7 0.02 -0.00 0.02 -0.03 0.02 -0.04 0.01 -0.00 -0.00 10 6 0.00 0.01 0.00 -0.00 0.01 0.01 -0.01 0.01 0.01 11 6 0.01 -0.01 -0.01 0.03 -0.03 -0.04 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 0.15 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 -0.18 -0.08 -0.09 -0.07 -0.03 0.02 0.09 0.05 19 6 0.02 -0.03 -0.01 -0.05 0.02 -0.00 -0.02 0.01 0.03 20 6 0.00 0.05 0.01 0.02 0.00 0.01 0.00 -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 0.00 0.03 23 6 0.04 0.06 0.00 0.01 0.02 0.01 -0.02 -0.02 0.01 24 6 -0.01 -0.03 -0.01 0.02 -0.03 0.01 -0.03 0.03 -0.00 25 6 -0.00 0.03 0.03 0.03 0.00 0.02 -0.01 -0.00 -0.05 26 6 -0.02 -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 0.06 -0.05 -0.11 -0.07 -0.06 0.03 30 6 0.02 0.01 0.00 0.11 0.00 -0.04 -0.03 0.10 0.02 31 6 0.00 -0.00 0.00 -0.02 -0.01 -0.01 -0.04 -0.04 -0.03 32 1 -0.00 0.01 0.01 -0.01 0.01 0.02 -0.01 0.01 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 0.47 0.33 0.32 0.24 0.19 -0.10 0.07 0.05 35 1 0.06 -0.11 -0.00 -0.00 0.13 -0.21 0.14 0.03 -0.05 36 1 0.21 0.34 0.12 -0.10 0.25 0.08 -0.05 -0.21 -0.05 37 1 -0.09 -0.08 -0.00 0.03 -0.08 0.05 0.05 0.02 -0.02 38 1 -0.11 -0.18 -0.08 0.03 -0.13 0.05 0.03 0.08 0.05 39 1 -0.09 -0.17 -0.07 -0.01 -0.10 0.02 0.01 0.09 0.02 40 1 -0.08 -0.09 0.01 0.01 -0.05 0.01 0.02 0.04 -0.04 41 1 -0.03 -0.03 -0.02 -0.16 -0.04 -0.01 -0.02 -0.17 -0.05 42 1 -0.05 -0.09 -0.05 -0.01 -0.23 -0.17 -0.20 -0.30 -0.05 43 1 0.01 -0.01 0.00 0.12 -0.01 -0.06 -0.02 0.11 0.02 44 1 -0.03 0.03 0.07 -0.01 0.01 -0.11 -0.07 0.07 0.15 45 1 0.00 0.03 0.05 -0.17 0.22 0.13 0.01 -0.02 0.04 46 1 -0.06 -0.17 -0.21 0.04 0.09 0.08 -0.08 -0.12 -0.01 47 1 -0.07 0.05 -0.10 0.04 -0.09 -0.03 -0.05 0.18 0.22 48 1 -0.04 0.11 -0.02 0.02 -0.12 -0.06 -0.11 -0.15 -0.04 46 47 48 A A A Frequencies -- 660.4970 665.9827 689.6058 Red. masses -- 6.7338 3.8373 3.6169 Frc consts -- 1.7308 1.0028 1.0134 IR Inten -- 6.2398 33.0091 39.0254 Atom AN X Y Z X Y Z X Y Z 1 16 0.03 -0.00 -0.01 -0.01 0.00 -0.02 0.00 0.00 -0.00 2 9 -0.00 0.00 -0.00 -0.01 0.00 -0.00 0.00 0.00 -0.01 3 9 0.01 -0.00 0.01 0.01 0.01 0.01 0.01 -0.01 0.00 4 8 0.02 0.01 0.01 0.04 0.03 0.02 0.02 -0.00 0.01 5 7 -0.06 0.08 0.08 -0.11 0.11 0.13 -0.05 0.06 0.06 6 7 0.04 -0.04 -0.05 0.08 -0.04 -0.06 0.11 -0.14 -0.15 7 7 -0.02 0.06 0.04 -0.01 0.11 0.08 0.12 -0.15 -0.16 8 7 -0.03 0.03 0.04 0.03 0.01 -0.01 0.00 0.01 0.00 9 7 -0.04 0.01 0.04 0.01 -0.01 -0.00 0.00 -0.00 -0.00 10 6 0.02 0.01 -0.00 0.05 0.02 -0.02 -0.10 0.18 0.16 11 6 0.05 -0.06 -0.06 0.10 -0.09 -0.08 -0.03 0.07 0.06 12 6 -0.03 -0.03 -0.01 -0.08 -0.12 -0.06 -0.04 -0.02 0.02 13 6 0.01 -0.01 -0.02 -0.03 -0.08 -0.04 -0.00 -0.01 -0.01 14 6 -0.04 0.01 0.00 -0.13 -0.05 0.07 -0.02 -0.01 0.01 15 6 -0.00 0.01 0.01 -0.01 0.02 0.02 -0.00 0.01 0.01 16 6 -0.05 -0.04 -0.01 -0.00 0.04 0.07 -0.01 -0.00 0.01 17 6 -0.04 0.01 0.03 0.03 0.01 -0.02 0.00 0.00 -0.00 18 6 -0.02 0.00 0.01 0.01 -0.05 -0.03 -0.00 -0.02 -0.01 19 6 0.15 -0.04 -0.21 -0.03 0.00 0.05 -0.00 -0.00 0.00 20 6 -0.04 0.02 0.06 0.01 -0.00 -0.01 -0.00 -0.00 -0.00 21 6 -0.28 0.14 -0.02 0.06 -0.02 0.01 0.00 0.00 0.00 22 6 -0.09 0.09 -0.25 0.02 -0.03 0.05 -0.00 -0.00 0.00 23 6 0.04 -0.01 -0.05 -0.00 0.01 0.01 0.00 0.00 0.00 24 6 0.25 -0.14 0.06 -0.07 0.03 -0.02 -0.00 -0.00 -0.00 25 6 0.08 -0.10 0.30 -0.02 0.04 -0.07 0.00 0.01 -0.00 26 6 0.02 0.01 -0.03 0.03 0.03 -0.01 0.01 -0.00 -0.02 27 6 0.04 -0.01 0.00 0.05 0.03 0.01 0.03 -0.01 0.00 28 6 -0.01 -0.02 0.00 -0.06 -0.12 -0.03 0.00 -0.01 0.00 29 6 -0.01 0.01 0.03 0.02 0.05 0.03 -0.02 0.01 0.03 30 6 -0.04 0.01 -0.01 -0.05 -0.04 -0.03 -0.04 0.02 -0.01 31 6 -0.00 0.02 -0.01 0.03 0.07 0.01 -0.00 0.01 -0.01 32 1 0.03 -0.02 -0.03 0.10 -0.06 -0.08 -0.34 0.54 0.52 33 1 0.16 -0.21 -0.21 0.31 -0.32 -0.36 -0.10 0.21 0.18 34 1 -0.04 -0.09 -0.06 -0.00 -0.10 -0.06 0.01 -0.02 -0.01 35 1 -0.03 0.02 0.01 -0.12 -0.03 0.09 -0.02 0.00 0.02 36 1 -0.11 -0.01 -0.02 0.08 0.10 0.02 0.01 0.03 0.01 37 1 -0.26 0.12 0.04 0.05 -0.04 -0.01 0.00 -0.00 0.00 38 1 -0.04 0.06 -0.24 -0.01 -0.05 0.05 -0.01 -0.02 -0.00 39 1 0.24 -0.12 0.01 -0.08 -0.00 -0.02 -0.01 -0.01 -0.00 40 1 0.03 -0.07 0.29 -0.02 0.01 -0.07 -0.00 -0.00 -0.00 41 1 0.04 0.00 0.01 0.09 0.11 0.05 0.03 -0.01 0.01 42 1 0.01 0.03 0.04 0.12 0.21 0.09 -0.00 0.01 0.03 43 1 -0.03 0.01 -0.02 -0.07 -0.08 -0.05 -0.04 0.02 -0.02 44 1 -0.06 -0.06 -0.01 -0.13 -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 -- 699.3187 709.0787 736.4931 Red. masses -- 5.8421 5.7090 3.1820 Frc consts -- 1.6833 1.6912 1.0169 IR Inten -- 16.1542 38.5213 3.1321 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 -0.02 0.00 -0.04 0.02 0.03 -0.02 0.01 -0.00 2 9 -0.03 -0.00 0.04 -0.05 0.01 0.05 -0.02 0.02 0.02 3 9 -0.08 0.04 0.02 -0.12 0.06 0.04 -0.03 0.01 0.02 4 8 -0.06 0.03 -0.00 -0.08 0.06 0.00 0.02 0.01 0.01 5 7 -0.03 0.03 0.04 -0.03 0.05 0.05 -0.01 -0.01 0.00 6 7 0.04 -0.03 -0.03 0.03 -0.04 -0.02 0.01 0.01 -0.00 7 7 0.02 -0.01 -0.02 -0.00 -0.01 -0.01 0.02 0.01 -0.00 8 7 -0.08 -0.23 -0.06 0.09 0.12 0.07 0.05 0.00 0.03 9 7 -0.01 -0.01 0.00 0.01 0.00 0.01 0.01 -0.01 0.01 10 6 -0.00 0.03 0.02 -0.01 0.02 0.02 0.01 0.01 -0.00 11 6 0.01 -0.00 0.00 0.00 -0.01 -0.00 0.01 0.00 0.01 12 6 -0.01 -0.06 -0.06 0.05 -0.05 -0.11 -0.02 -0.07 -0.03 13 6 -0.02 -0.01 -0.05 0.02 0.04 -0.09 0.01 0.01 -0.02 14 6 0.05 0.00 -0.02 0.07 0.07 -0.08 -0.10 0.00 -0.01 15 6 0.01 -0.02 -0.03 0.01 0.04 0.02 -0.02 -0.00 0.00 16 6 0.09 0.22 0.07 0.03 -0.21 -0.10 0.03 -0.02 0.02 17 6 -0.03 -0.06 -0.01 0.01 0.05 0.02 -0.01 -0.06 -0.02 18 6 0.08 0.26 0.10 -0.05 -0.15 -0.02 0.00 -0.03 0.01 19 6 0.02 0.01 -0.01 -0.00 -0.02 0.00 0.02 0.02 0.01 20 6 0.03 0.06 0.01 -0.03 -0.07 -0.01 0.04 0.07 0.02 21 6 -0.06 -0.08 -0.03 0.03 0.07 0.01 -0.03 -0.03 -0.01 22 6 0.02 0.07 -0.01 -0.03 -0.05 -0.01 0.01 0.05 0.00 23 6 -0.05 -0.10 -0.02 0.04 0.09 0.02 -0.04 -0.08 -0.02 24 6 0.05 0.05 0.02 -0.03 -0.04 -0.02 0.02 0.05 -0.00 25 6 -0.03 -0.10 -0.01 0.03 0.07 0.00 -0.02 -0.04 -0.03 26 6 -0.05 -0.02 0.06 -0.03 -0.01 0.04 0.13 0.20 0.06 27 6 -0.09 0.08 -0.01 -0.10 0.07 -0.03 -0.01 -0.06 -0.03 28 6 -0.04 -0.02 -0.03 -0.03 0.01 -0.02 0.05 0.10 0.03 29 6 0.12 -0.00 -0.11 0.14 -0.02 -0.13 -0.02 -0.08 -0.05 30 6 0.18 -0.14 0.04 0.24 -0.17 0.07 0.06 0.03 0.01 31 6 0.04 0.01 0.08 0.03 -0.03 0.10 -0.10 -0.18 -0.05 32 1 -0.03 0.08 0.06 -0.03 0.06 0.04 0.01 -0.00 0.00 33 1 0.04 -0.02 -0.03 0.02 -0.07 -0.05 0.03 0.01 -0.01 34 1 0.02 0.20 0.11 -0.25 -0.17 -0.16 -0.02 -0.06 -0.04 35 1 0.04 -0.02 -0.07 0.04 0.06 0.02 -0.11 0.01 0.07 36 1 -0.12 -0.32 -0.11 0.01 0.02 0.02 0.14 0.45 0.17 37 1 -0.01 0.02 -0.02 0.01 0.05 -0.01 -0.08 -0.12 -0.04 38 1 0.12 0.30 0.03 -0.11 -0.20 -0.04 0.02 0.09 0.01 39 1 0.16 0.28 0.07 -0.11 -0.21 -0.05 0.05 0.10 0.01 40 1 0.02 0.01 0.01 0.00 0.03 -0.01 -0.06 -0.11 -0.04 41 1 -0.05 0.13 -0.02 -0.06 0.10 -0.06 -0.19 -0.39 -0.16 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 0.24 0.34 0.10 44 1 -0.04 -0.08 0.02 -0.01 -0.06 0.04 -0.01 -0.09 -0.10 45 1 0.02 -0.15 -0.09 0.10 -0.23 -0.16 -0.07 -0.04 -0.03 46 1 -0.03 -0.08 -0.10 -0.03 0.01 0.13 0.05 0.11 0.10 47 1 -0.03 0.04 -0.03 0.00 0.12 0.21 0.04 -0.12 -0.07 48 1 -0.03 0.04 -0.02 -0.04 -0.20 -0.04 0.07 -0.02 -0.01 52 53 54 A A A Frequencies -- 737.3930 754.7915 764.1014 Red. masses -- 2.2099 4.8888 6.1197 Frc consts -- 0.7080 1.6410 2.1052 IR Inten -- 23.3311 42.9147 56.3619 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.01 -0.01 0.01 -0.03 -0.00 0.00 -0.01 2 9 0.00 -0.01 -0.01 -0.11 0.04 0.06 0.21 -0.07 -0.12 3 9 0.00 0.00 -0.00 -0.07 0.02 0.05 0.12 -0.03 -0.10 4 8 -0.02 0.00 -0.00 0.05 -0.02 0.01 -0.01 0.02 0.02 5 7 0.01 0.01 0.01 0.05 0.11 0.05 0.01 0.12 0.08 6 7 -0.00 -0.01 0.00 -0.04 -0.08 0.00 -0.02 -0.07 -0.01 7 7 -0.01 -0.01 0.00 -0.10 -0.06 0.01 -0.06 -0.04 0.00 8 7 0.01 0.06 0.02 0.02 -0.03 0.01 0.00 -0.00 0.01 9 7 -0.01 -0.01 -0.00 0.02 -0.01 0.01 0.01 -0.01 0.01 10 6 -0.01 -0.01 0.00 -0.08 -0.06 0.02 -0.06 -0.03 0.02 11 6 -0.01 -0.00 -0.01 -0.07 -0.02 -0.05 -0.04 -0.01 -0.04 12 6 0.03 0.04 0.00 0.28 0.20 -0.01 0.27 0.00 -0.15 13 6 0.00 0.01 0.00 0.05 0.07 0.00 0.03 0.05 -0.01 14 6 0.04 0.01 -0.00 -0.20 -0.03 0.07 -0.05 -0.00 0.02 15 6 0.01 0.01 0.01 -0.04 -0.09 -0.06 -0.01 -0.05 -0.03 16 6 -0.02 -0.05 -0.03 -0.01 0.03 0.08 -0.01 0.00 0.02 17 6 -0.03 -0.08 -0.03 0.02 -0.01 -0.00 0.01 -0.00 0.00 18 6 -0.02 -0.05 -0.02 0.03 0.00 0.02 0.01 -0.01 0.01 19 6 0.02 0.04 0.00 0.01 -0.01 0.01 0.01 -0.01 0.01 20 6 0.05 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 0.06 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 0.06 0.02 -0.00 -0.00 -0.02 0.00 0.00 -0.02 25 6 -0.03 -0.06 -0.01 0.00 0.01 -0.03 0.00 0.00 -0.02 26 6 -0.05 -0.09 -0.03 0.07 -0.07 -0.05 -0.15 0.13 0.10 27 6 0.01 0.02 0.01 0.13 -0.06 -0.03 -0.27 0.13 0.05 28 6 -0.02 -0.04 -0.01 -0.01 0.00 -0.01 0.02 -0.00 0.02 29 6 0.02 0.03 0.01 0.05 0.01 -0.06 -0.07 -0.02 0.11 30 6 -0.01 -0.02 -0.00 0.03 -0.00 -0.05 -0.04 -0.01 0.10 31 6 0.04 0.07 0.03 0.01 0.02 0.00 -0.03 -0.03 0.01 32 1 -0.01 0.00 0.00 -0.09 -0.01 0.01 -0.06 0.01 0.02 33 1 -0.02 -0.02 -0.00 -0.12 -0.15 -0.07 -0.03 -0.16 -0.11 34 1 -0.03 -0.02 -0.02 -0.01 -0.06 -0.03 -0.09 0.03 0.02 35 1 0.04 0.01 -0.01 -0.22 -0.04 0.11 -0.08 -0.03 0.03 36 1 0.20 0.73 0.26 0.03 -0.04 -0.00 0.01 -0.00 0.00 37 1 -0.10 -0.23 -0.03 -0.02 0.06 -0.01 -0.02 0.01 -0.01 38 1 0.06 0.12 0.02 -0.01 0.00 0.00 -0.01 0.00 0.01 39 1 0.07 0.15 0.04 -0.00 -0.00 -0.02 0.00 0.00 -0.01 40 1 -0.08 -0.19 -0.03 -0.01 0.05 -0.03 -0.02 0.01 -0.02 41 1 0.09 0.17 0.06 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 -0.09 -0.16 -0.04 0.03 -0.06 -0.11 -0.03 0.07 0.20 44 1 0.02 0.05 0.05 0.27 0.22 0.08 0.24 -0.03 -0.13 45 1 0.06 0.00 -0.00 0.32 0.16 -0.01 0.20 -0.03 -0.17 46 1 -0.02 -0.04 -0.00 0.08 0.08 0.01 0.00 -0.03 -0.02 47 1 -0.01 0.07 0.07 0.04 -0.31 -0.28 -0.00 -0.08 -0.06 48 1 -0.03 -0.03 -0.00 0.11 0.01 -0.03 0.01 -0.04 -0.03 55 56 57 A A A Frequencies -- 773.1868 778.6924 785.8427 Red. masses -- 2.1541 4.8732 3.6223 Frc consts -- 0.7587 1.7410 1.3180 IR Inten -- 57.4306 7.6089 14.1761 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 0.02 0.03 -0.02 0.03 -0.06 -0.00 0.05 2 9 0.00 -0.00 -0.00 -0.01 0.01 0.01 0.02 -0.01 -0.01 3 9 0.00 -0.00 -0.00 -0.01 0.00 0.01 0.02 -0.01 -0.02 4 8 -0.00 -0.00 0.00 -0.05 0.02 -0.00 0.09 -0.04 0.03 5 7 0.00 0.00 0.00 0.00 0.03 0.02 0.00 -0.02 -0.01 6 7 -0.00 -0.00 -0.00 -0.00 -0.02 0.00 -0.00 0.01 -0.00 7 7 -0.00 -0.00 0.00 -0.02 -0.01 0.00 0.01 0.01 0.00 8 7 0.02 -0.03 -0.02 0.02 0.03 -0.05 0.16 -0.07 0.02 9 7 -0.02 0.03 -0.02 -0.10 0.06 -0.09 -0.03 0.01 -0.02 10 6 -0.00 -0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.00 11 6 -0.00 -0.00 -0.00 -0.01 -0.00 -0.01 0.01 0.00 -0.00 12 6 0.01 -0.00 -0.00 0.08 0.00 -0.05 -0.04 0.02 0.06 13 6 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 -0.02 0.01 14 6 -0.01 -0.00 0.00 0.04 -0.09 0.12 -0.16 0.13 -0.15 15 6 -0.00 0.00 0.00 0.01 -0.01 0.03 -0.04 -0.02 -0.07 16 6 0.03 0.01 -0.00 -0.02 -0.02 0.02 0.21 -0.01 -0.04 17 6 -0.07 -0.12 -0.07 -0.05 0.10 -0.03 -0.08 0.05 0.01 18 6 0.02 0.14 0.03 -0.09 0.00 -0.13 -0.06 -0.00 0.04 19 6 -0.03 -0.02 -0.03 -0.07 0.07 -0.06 -0.01 0.02 -0.02 20 6 -0.08 -0.10 -0.04 -0.08 0.12 -0.09 -0.02 0.05 -0.02 21 6 0.06 0.02 -0.02 0.19 -0.08 -0.11 0.05 -0.02 -0.05 22 6 0.00 -0.07 -0.04 0.17 -0.03 -0.08 0.04 0.01 -0.04 23 6 0.07 0.10 0.04 0.04 -0.09 0.05 0.00 -0.04 0.01 24 6 -0.04 -0.06 0.03 -0.05 0.02 0.18 -0.01 0.01 0.05 25 6 0.00 0.02 0.05 -0.07 -0.02 0.21 -0.01 -0.01 0.05 26 6 -0.00 0.00 0.00 0.04 0.05 0.01 -0.05 -0.05 -0.00 27 6 -0.00 0.00 0.00 0.02 -0.01 -0.01 -0.03 0.01 0.01 28 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.00 -0.01 0.00 29 6 -0.00 -0.00 0.00 -0.00 -0.02 -0.01 0.00 0.02 0.02 30 6 -0.00 0.00 0.00 0.01 -0.01 0.00 -0.02 0.01 -0.00 31 6 -0.00 -0.00 -0.00 -0.01 -0.03 -0.00 0.01 0.03 0.00 32 1 -0.00 0.00 0.00 -0.02 0.01 0.00 0.00 -0.01 0.00 33 1 -0.00 -0.00 -0.00 -0.01 -0.05 -0.03 0.00 0.03 0.02 34 1 0.01 0.00 0.00 -0.05 0.01 -0.01 0.10 -0.15 -0.04 35 1 -0.01 -0.00 0.02 -0.01 -0.16 0.08 -0.13 0.23 0.08 36 1 0.21 0.76 0.26 -0.13 -0.33 -0.16 -0.12 -0.18 -0.05 37 1 0.19 0.22 0.07 0.19 -0.28 0.08 0.03 -0.11 -0.02 38 1 -0.01 -0.01 -0.03 0.04 -0.02 -0.11 -0.02 0.01 -0.05 39 1 -0.01 0.02 0.03 -0.11 0.03 0.06 -0.03 -0.01 0.03 40 1 0.19 0.26 0.11 0.09 -0.25 0.22 0.03 -0.13 0.05 41 1 -0.01 -0.00 0.00 -0.02 -0.11 -0.06 0.01 0.13 0.08 42 1 -0.00 0.00 0.00 0.03 0.05 0.01 -0.04 -0.07 -0.01 43 1 0.00 0.00 0.00 0.06 0.09 0.03 -0.08 -0.10 -0.04 44 1 0.01 -0.00 -0.00 0.06 -0.00 -0.00 -0.01 0.03 -0.01 45 1 0.01 0.00 -0.00 0.09 -0.04 -0.06 -0.07 0.09 0.08 46 1 0.00 0.01 0.02 -0.04 -0.12 -0.19 0.11 0.28 0.36 47 1 0.00 -0.00 0.00 -0.05 0.04 -0.08 0.11 -0.23 -0.00 48 1 0.01 -0.00 0.00 -0.03 0.26 0.11 0.14 -0.41 -0.18 58 59 60 A A A Frequencies -- 832.1195 846.5671 850.7336 Red. masses -- 1.5257 1.5893 2.7527 Frc consts -- 0.6224 0.6711 1.1738 IR Inten -- 61.0068 18.8471 20.6157 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.01 -0.01 0.02 -0.04 -0.02 0.04 -0.09 2 9 -0.01 -0.01 -0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.00 3 9 -0.01 -0.01 -0.00 -0.00 0.00 0.00 -0.01 0.00 0.00 4 8 0.01 -0.00 0.00 0.00 -0.00 0.00 0.02 -0.01 0.00 5 7 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.01 6 7 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 7 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 7 0.01 -0.00 -0.00 -0.01 0.00 0.01 -0.03 0.00 0.03 9 7 0.00 -0.00 0.00 -0.01 0.01 -0.01 -0.01 0.01 -0.01 10 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 11 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.01 -0.00 12 6 -0.00 0.02 0.01 -0.01 0.00 0.00 -0.03 0.01 0.01 13 6 -0.01 -0.01 -0.00 0.00 0.00 -0.01 0.01 0.01 -0.02 14 6 0.00 0.01 -0.01 -0.00 0.01 -0.01 -0.00 0.03 -0.03 15 6 0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 -0.02 16 6 0.01 0.00 -0.01 -0.01 -0.00 0.01 -0.04 -0.00 0.03 17 6 -0.01 0.00 -0.00 0.05 -0.05 0.09 0.13 -0.11 0.20 18 6 -0.00 0.00 0.00 0.02 -0.04 0.01 0.06 -0.04 0.04 19 6 0.00 -0.00 0.00 -0.01 -0.01 -0.01 -0.01 0.00 -0.01 20 6 0.00 -0.00 0.00 0.02 0.04 0.01 0.01 -0.00 0.00 21 6 -0.00 0.00 0.00 -0.02 -0.09 -0.04 0.06 0.04 -0.05 22 6 -0.00 0.00 0.00 -0.02 -0.08 -0.05 0.05 0.05 -0.08 23 6 -0.00 0.00 -0.00 0.02 0.02 0.01 0.02 -0.00 0.01 24 6 0.00 -0.00 -0.00 -0.01 0.06 0.03 -0.11 -0.03 0.04 25 6 0.00 -0.00 -0.00 -0.01 0.04 0.04 -0.08 -0.04 0.06 26 6 -0.02 -0.04 -0.01 -0.00 -0.00 -0.01 -0.01 -0.00 -0.02 27 6 0.01 0.02 0.01 -0.00 0.00 -0.00 -0.01 0.01 -0.01 28 6 0.03 0.06 0.02 0.00 0.00 0.00 0.01 0.00 -0.00 29 6 -0.05 -0.09 -0.03 -0.00 -0.00 0.00 0.00 -0.01 0.01 30 6 -0.06 -0.10 -0.04 0.00 -0.01 0.00 0.00 -0.01 0.01 31 6 0.05 0.09 0.03 0.00 0.00 0.00 -0.00 0.01 0.01 32 1 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 33 1 -0.01 -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 0.15 0.28 -0.19 0.28 37 1 -0.01 -0.00 -0.00 0.29 0.51 0.10 -0.09 -0.34 -0.05 38 1 -0.00 -0.00 0.00 0.24 0.53 0.05 -0.19 -0.28 -0.16 39 1 0.00 -0.01 0.00 -0.18 -0.26 -0.07 0.08 0.44 0.04 40 1 -0.00 -0.00 -0.01 -0.15 -0.28 -0.02 0.14 0.37 0.14 41 1 -0.06 -0.11 -0.04 -0.00 0.01 0.00 -0.01 0.03 0.01 42 1 0.32 0.58 0.19 0.00 0.01 0.01 0.01 0.03 0.02 43 1 0.31 0.57 0.19 0.01 0.01 0.00 0.03 0.02 0.01 44 1 -0.00 0.03 0.03 -0.01 0.01 0.01 -0.04 0.02 0.04 45 1 0.02 0.01 0.01 -0.00 -0.01 0.00 -0.00 -0.02 0.00 46 1 0.00 0.01 0.02 0.00 0.01 0.01 0.01 0.02 0.03 47 1 0.00 0.00 0.01 0.00 -0.00 0.01 0.01 -0.02 0.01 48 1 0.00 -0.02 -0.01 0.00 -0.03 -0.02 0.00 -0.07 -0.04 61 62 63 A A A Frequencies -- 865.7694 866.9385 874.7007 Red. masses -- 1.7667 1.7914 2.7988 Frc consts -- 0.7802 0.7933 1.2616 IR Inten -- 35.6135 59.8954 17.8447 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 0.00 0.00 -0.01 0.02 -0.01 0.00 -0.01 2 9 0.02 -0.01 -0.01 0.00 -0.00 -0.00 -0.04 0.01 0.03 3 9 -0.02 0.01 0.01 -0.00 0.00 0.00 0.05 -0.02 -0.03 4 8 0.05 -0.04 0.02 0.01 -0.01 0.00 -0.09 0.09 -0.03 5 7 -0.01 0.01 0.01 -0.00 0.01 0.00 -0.02 0.05 0.05 6 7 0.01 0.00 0.01 0.00 0.00 0.00 -0.02 0.01 -0.01 7 7 -0.02 0.03 0.03 -0.00 0.01 0.01 -0.02 0.02 0.03 8 7 -0.01 -0.00 -0.00 0.01 0.02 0.00 0.01 -0.00 -0.00 9 7 -0.00 -0.00 -0.00 0.01 0.01 0.00 0.00 -0.00 0.00 10 6 0.01 -0.00 -0.01 0.00 -0.00 -0.00 0.01 -0.03 -0.02 11 6 0.07 -0.11 -0.10 0.02 -0.03 -0.02 0.06 -0.08 -0.11 12 6 -0.06 0.06 0.01 -0.01 0.01 -0.00 0.11 -0.12 -0.02 13 6 0.02 0.02 -0.07 0.00 0.00 -0.01 -0.02 -0.04 0.12 14 6 -0.01 -0.02 0.02 -0.00 -0.01 0.01 0.02 0.04 -0.03 15 6 -0.01 0.00 0.02 -0.00 0.00 0.01 0.01 -0.00 -0.03 16 6 -0.01 -0.00 0.01 0.01 -0.01 -0.01 0.02 0.01 -0.01 17 6 -0.00 0.00 -0.03 -0.02 0.05 -0.03 0.00 -0.02 0.04 18 6 0.01 0.02 0.00 -0.04 -0.07 -0.04 -0.00 0.00 0.01 19 6 0.00 0.01 0.00 -0.02 -0.04 -0.01 0.00 0.00 -0.00 20 6 -0.01 -0.03 -0.01 0.06 0.13 0.02 -0.00 -0.00 0.00 21 6 0.01 0.01 0.00 -0.03 -0.06 -0.00 0.00 0.00 -0.00 22 6 0.00 0.01 0.00 -0.02 -0.04 0.01 0.00 0.00 -0.01 23 6 -0.01 -0.02 -0.00 0.04 0.08 0.01 -0.00 -0.00 -0.00 24 6 0.01 0.02 0.00 -0.03 -0.09 -0.03 -0.00 0.00 0.00 25 6 0.01 0.02 0.00 -0.03 -0.09 -0.03 -0.00 0.00 0.00 26 6 -0.01 0.02 -0.05 -0.00 0.01 -0.01 0.01 -0.04 0.10 27 6 -0.03 0.03 -0.04 -0.00 0.01 -0.01 0.04 -0.06 0.08 28 6 0.01 -0.01 -0.01 0.00 -0.00 -0.00 -0.03 0.01 0.02 29 6 0.01 -0.02 0.05 0.00 -0.00 0.01 -0.02 0.04 -0.10 30 6 0.03 -0.02 0.03 0.00 -0.00 0.01 -0.05 0.05 -0.06 31 6 -0.02 0.01 0.01 -0.00 0.00 0.00 0.04 -0.02 -0.01 32 1 -0.03 0.07 0.05 -0.01 0.02 0.01 -0.09 0.10 0.13 33 1 -0.37 0.56 0.58 -0.09 0.13 0.14 -0.30 0.48 0.44 34 1 -0.05 0.02 0.04 -0.01 -0.01 0.00 0.08 -0.03 -0.07 35 1 -0.03 -0.03 0.03 -0.01 -0.01 0.02 0.05 0.06 -0.05 36 1 -0.00 0.03 -0.02 -0.09 -0.04 -0.08 0.02 -0.03 0.05 37 1 -0.03 -0.05 -0.01 0.12 0.27 0.05 -0.00 -0.01 -0.00 38 1 -0.03 -0.06 -0.01 0.15 0.28 0.08 -0.01 -0.01 -0.01 39 1 -0.06 -0.14 -0.03 0.29 0.53 0.11 -0.01 -0.00 -0.00 40 1 -0.06 -0.12 -0.02 0.24 0.47 0.07 -0.00 -0.01 0.00 41 1 -0.06 0.02 -0.00 -0.01 -0.00 -0.00 0.10 -0.04 0.02 42 1 -0.03 -0.01 0.05 -0.01 -0.00 0.01 0.06 0.01 -0.10 43 1 0.05 -0.03 -0.01 0.01 -0.01 -0.00 -0.11 0.06 0.04 44 1 -0.10 0.08 0.17 -0.02 0.01 0.03 0.15 -0.19 -0.32 45 1 0.07 -0.07 -0.02 0.02 -0.01 -0.01 -0.12 0.10 0.02 46 1 0.02 0.03 -0.02 0.01 0.01 -0.00 -0.03 -0.05 0.03 47 1 0.00 -0.05 -0.07 0.00 -0.01 -0.02 -0.01 0.08 0.11 48 1 0.02 0.08 0.04 0.01 0.02 0.01 -0.04 -0.14 -0.07 64 65 66 A A A Frequencies -- 893.9798 909.0714 921.9477 Red. masses -- 1.4113 1.5594 5.0567 Frc consts -- 0.6645 0.7593 2.5324 IR Inten -- 10.8568 37.2665 6.4350 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.01 0.01 -0.03 2 9 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.00 3 9 -0.00 0.00 0.00 -0.02 -0.01 0.00 -0.01 0.00 0.01 4 8 0.01 -0.00 0.00 -0.01 0.00 -0.00 -0.00 -0.00 0.01 5 7 -0.00 -0.00 0.00 -0.00 -0.01 0.00 0.00 0.01 0.00 6 7 -0.01 0.02 0.02 -0.01 0.01 -0.01 0.00 -0.00 0.00 7 7 -0.01 0.02 0.02 0.01 0.01 -0.00 -0.01 -0.00 0.00 8 7 -0.00 0.00 0.00 -0.01 -0.00 0.01 0.16 0.03 -0.22 9 7 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.00 0.01 10 6 0.08 -0.12 -0.11 0.00 0.00 -0.00 -0.00 -0.00 0.00 11 6 -0.01 0.02 0.02 0.01 0.00 0.00 -0.00 0.00 -0.01 12 6 -0.01 0.00 0.01 0.00 -0.05 0.01 0.01 0.01 0.00 13 6 -0.00 0.00 -0.01 0.04 0.05 0.01 -0.00 -0.01 -0.00 14 6 -0.00 -0.00 0.00 -0.01 0.00 0.02 -0.01 -0.07 0.02 15 6 -0.00 0.00 0.00 -0.01 -0.02 -0.01 0.01 0.02 0.08 16 6 -0.00 -0.00 0.00 -0.01 -0.00 0.02 0.08 0.00 -0.07 17 6 0.00 0.00 -0.00 0.01 0.01 -0.03 -0.15 -0.08 0.34 18 6 0.00 -0.00 -0.00 0.01 -0.01 0.00 -0.15 0.09 -0.12 19 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 20 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.07 0.04 -0.06 21 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.05 0.01 0.07 22 6 0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.03 -0.00 0.13 23 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.01 0.00 -0.01 24 6 -0.00 0.00 0.00 -0.01 0.00 0.00 0.12 -0.05 -0.05 25 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.05 -0.01 -0.05 26 6 -0.00 0.00 -0.01 0.01 0.03 -0.01 0.01 0.02 -0.01 27 6 -0.00 0.00 -0.01 -0.08 -0.13 -0.07 -0.02 -0.02 -0.03 28 6 0.00 -0.00 -0.00 0.05 0.07 0.02 0.02 0.01 -0.00 29 6 0.00 -0.00 0.01 -0.02 -0.04 0.01 -0.00 -0.02 0.02 30 6 0.00 -0.00 0.00 0.01 0.00 0.01 0.01 0.00 0.01 31 6 -0.00 0.00 0.00 0.00 0.02 0.00 -0.01 0.00 -0.00 32 1 -0.41 0.63 0.61 -0.00 -0.02 0.01 0.00 -0.00 -0.00 33 1 0.07 -0.10 -0.10 0.01 0.01 0.00 -0.01 0.00 -0.00 34 1 -0.00 0.00 0.00 -0.04 0.01 -0.01 0.01 -0.03 -0.00 35 1 -0.00 -0.00 0.00 -0.03 -0.01 0.02 -0.07 -0.17 -0.04 36 1 -0.00 0.00 -0.00 -0.01 0.02 -0.04 0.12 -0.19 0.49 37 1 0.00 0.00 -0.00 0.00 0.00 -0.01 -0.04 -0.01 0.11 38 1 0.00 -0.00 -0.00 0.00 0.01 -0.01 0.03 -0.11 0.14 39 1 -0.00 -0.00 -0.00 -0.01 0.01 -0.00 0.15 -0.09 0.04 40 1 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.07 -0.03 -0.06 41 1 -0.00 0.00 -0.00 0.44 0.79 0.24 0.10 0.19 0.04 42 1 -0.00 -0.00 0.01 0.08 0.16 0.08 0.01 0.04 0.04 43 1 0.01 -0.00 -0.01 0.00 -0.04 -0.03 0.01 -0.03 -0.04 44 1 -0.00 0.02 0.01 0.02 -0.07 -0.11 0.02 0.01 -0.00 45 1 -0.00 -0.00 0.00 -0.10 0.02 0.02 0.01 0.04 0.01 46 1 0.00 0.00 -0.00 0.00 -0.01 -0.01 -0.01 -0.06 -0.15 47 1 0.00 -0.00 -0.00 -0.00 -0.04 -0.03 -0.05 0.06 -0.08 48 1 0.00 0.01 0.00 0.01 0.00 -0.00 -0.02 0.33 0.17 67 68 69 A A A Frequencies -- 933.3249 958.7531 972.3991 Red. masses -- 2.8826 1.3795 6.0407 Frc consts -- 1.4795 0.7471 3.3653 IR Inten -- 38.4650 3.4107 18.7970 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 0.00 0.00 0.00 -0.00 0.01 0.00 -0.00 2 9 0.03 -0.01 -0.02 -0.00 -0.00 -0.00 -0.00 0.00 0.00 3 9 -0.07 0.02 0.05 0.01 0.00 -0.00 0.02 -0.00 -0.01 4 8 -0.07 0.06 -0.00 0.00 -0.01 -0.00 0.00 -0.02 -0.00 5 7 0.01 -0.02 0.03 -0.00 -0.01 -0.00 0.04 -0.10 0.11 6 7 -0.06 0.03 -0.06 0.00 0.00 0.00 -0.14 -0.13 0.05 7 7 0.02 0.02 0.00 0.00 0.00 -0.00 0.18 0.32 -0.21 8 7 0.00 -0.00 0.00 0.00 0.00 -0.00 0.01 0.00 -0.02 9 7 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 10 6 -0.02 -0.00 -0.00 0.00 0.00 -0.00 -0.23 -0.03 -0.13 11 6 0.01 0.01 -0.02 0.00 -0.00 0.01 0.16 -0.03 0.14 12 6 0.09 -0.10 0.14 -0.01 -0.01 -0.01 -0.01 -0.01 -0.01 13 6 0.04 -0.03 0.05 0.02 0.04 0.00 0.07 0.11 -0.01 14 6 0.01 0.01 0.01 -0.01 0.01 0.02 0.01 0.06 0.08 15 6 -0.01 -0.02 -0.02 -0.00 -0.02 -0.01 -0.02 -0.07 -0.05 16 6 -0.00 0.00 0.01 -0.01 -0.00 0.01 -0.03 -0.01 0.03 17 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.00 0.01 18 6 0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.01 0.01 -0.03 19 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 20 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.01 0.01 -0.01 21 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.01 22 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.02 23 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 24 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.02 -0.01 -0.01 25 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 26 6 -0.02 -0.01 -0.13 0.00 0.00 0.01 -0.02 -0.03 0.00 27 6 0.02 0.10 -0.13 -0.01 -0.03 0.00 0.02 0.01 0.05 28 6 0.05 -0.03 -0.06 -0.01 -0.01 0.00 -0.02 0.00 0.01 29 6 0.04 -0.05 0.16 0.05 0.10 0.02 -0.02 0.00 -0.05 30 6 0.02 -0.05 0.02 -0.06 -0.10 -0.03 0.01 0.02 0.01 31 6 -0.03 0.04 -0.01 0.02 0.02 0.01 0.01 -0.00 0.01 32 1 -0.03 -0.11 0.04 -0.00 0.00 -0.00 -0.32 -0.26 0.06 33 1 0.00 0.04 0.01 0.01 -0.00 0.00 -0.14 -0.37 0.26 34 1 -0.02 0.02 -0.02 -0.02 0.01 0.00 -0.09 0.05 0.02 35 1 0.04 0.07 0.03 -0.02 -0.01 0.02 0.01 0.08 0.14 36 1 -0.01 0.00 -0.01 0.00 -0.00 0.01 0.02 -0.00 0.03 37 1 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 0.02 38 1 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.02 0.02 39 1 0.00 0.00 0.00 0.00 -0.00 0.00 0.02 -0.02 0.00 40 1 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 0.00 -0.00 41 1 -0.12 -0.18 -0.26 0.07 0.13 0.06 -0.09 -0.14 0.03 42 1 -0.10 -0.12 0.13 -0.31 -0.56 -0.20 0.06 0.11 -0.01 43 1 0.21 0.06 -0.16 0.31 0.58 0.22 -0.10 -0.10 0.04 44 1 0.27 -0.10 -0.45 -0.03 -0.03 0.01 0.01 0.03 0.06 45 1 -0.39 0.30 0.22 0.00 -0.04 -0.02 -0.04 -0.18 -0.06 46 1 0.01 0.02 0.02 0.00 -0.01 -0.02 0.02 -0.03 -0.03 47 1 0.02 -0.06 -0.02 -0.00 -0.02 -0.02 0.01 -0.14 -0.09 48 1 0.02 -0.04 -0.02 0.00 0.00 -0.00 0.03 -0.07 -0.05 70 71 72 A A A Frequencies -- 975.9372 982.9616 997.7508 Red. masses -- 3.5871 1.3286 1.3630 Frc consts -- 2.0129 0.7564 0.7995 IR Inten -- 5.1576 0.0125 0.2570 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 -0.10 -0.02 26 6 -0.03 -0.05 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 27 6 0.02 0.04 0.02 0.00 0.00 0.00 0.00 -0.00 0.00 28 6 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 29 6 -0.01 -0.02 -0.02 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 30 6 0.01 0.02 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 31 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 32 1 0.10 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 -0.02 -0.01 37 1 0.01 0.02 0.04 -0.24 -0.50 -0.08 -0.16 -0.33 -0.06 38 1 0.00 -0.05 0.04 0.26 0.54 0.10 0.16 0.34 0.06 39 1 0.03 -0.05 -0.00 0.17 0.34 0.07 -0.24 -0.50 -0.10 40 1 0.03 0.01 -0.00 -0.16 -0.34 -0.07 0.25 0.54 0.10 41 1 -0.12 -0.20 -0.05 -0.00 -0.01 -0.00 -0.00 -0.00 0.00 42 1 0.08 0.12 0.03 0.00 0.00 0.00 -0.00 0.00 -0.00 43 1 -0.08 -0.12 -0.02 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 44 1 -0.19 -0.18 -0.00 -0.01 -0.00 0.00 0.00 0.00 -0.01 45 1 0.00 -0.17 -0.08 0.00 -0.01 -0.00 -0.01 0.00 0.00 46 1 0.06 0.01 0.03 0.00 -0.00 -0.00 0.00 -0.00 -0.00 47 1 0.06 -0.35 -0.18 -0.00 -0.01 -0.01 -0.00 0.00 -0.00 48 1 0.11 -0.26 -0.17 0.00 -0.00 -0.00 -0.00 0.01 0.00 73 74 75 A A A Frequencies -- 1004.7460 1016.8878 1030.6076 Red. masses -- 2.7464 2.1959 3.0581 Frc consts -- 1.6335 1.3378 1.9138 IR Inten -- 33.5640 8.4259 13.8479 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 2 9 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 3 9 0.02 -0.00 -0.01 -0.02 0.01 0.02 -0.00 0.00 0.00 4 8 0.06 -0.04 0.01 0.05 -0.04 0.00 0.02 -0.01 0.01 5 7 0.00 -0.04 0.02 -0.02 0.02 -0.02 -0.00 -0.01 0.02 6 7 -0.06 0.09 -0.13 0.05 -0.05 0.08 -0.04 0.05 -0.08 7 7 0.01 -0.03 0.04 -0.00 0.02 -0.02 0.01 -0.01 0.02 8 7 0.01 -0.01 0.00 0.04 -0.01 -0.00 -0.00 -0.01 0.03 9 7 0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 -0.01 0.01 10 6 0.05 0.03 0.00 -0.02 -0.01 -0.00 0.02 0.02 -0.00 11 6 -0.01 -0.04 0.03 0.00 0.02 -0.02 0.00 -0.05 0.05 12 6 0.02 -0.06 0.06 -0.01 -0.05 -0.08 0.02 0.02 -0.02 13 6 0.06 0.21 -0.06 -0.07 0.11 0.13 -0.07 -0.03 -0.01 14 6 -0.10 -0.02 -0.04 -0.08 0.05 0.00 0.01 0.01 0.01 15 6 0.04 0.00 0.06 0.09 0.00 -0.05 0.02 0.02 -0.03 16 6 0.01 -0.00 -0.02 -0.03 0.00 0.05 -0.01 -0.00 0.04 17 6 -0.00 0.00 -0.01 -0.01 0.01 -0.00 0.02 -0.00 -0.01 18 6 0.01 -0.01 0.03 0.00 -0.00 0.00 -0.00 0.01 -0.02 19 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 20 6 0.01 -0.01 0.02 0.00 -0.00 0.00 -0.02 0.02 -0.02 21 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.13 -0.04 -0.13 22 6 0.00 0.01 -0.02 0.00 0.00 -0.00 -0.10 0.01 0.18 23 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.02 0.01 -0.02 24 6 -0.02 0.00 0.01 -0.00 0.00 -0.00 0.14 -0.04 -0.14 25 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.09 0.02 0.16 26 6 -0.05 -0.05 -0.04 -0.00 -0.02 0.01 0.01 0.02 0.00 27 6 0.03 -0.00 0.08 0.01 0.03 -0.07 0.00 -0.01 -0.01 28 6 -0.02 0.00 0.02 0.02 -0.00 -0.03 0.00 0.00 -0.00 29 6 -0.02 0.03 -0.08 0.01 -0.03 0.08 -0.00 0.00 0.00 30 6 0.02 -0.01 0.03 -0.00 0.01 -0.02 0.00 -0.00 0.00 31 6 0.01 0.01 0.01 0.00 0.01 -0.01 -0.00 -0.00 -0.00 32 1 0.01 -0.11 0.11 0.01 0.09 -0.08 -0.01 -0.09 0.08 33 1 0.02 -0.01 0.03 0.02 0.06 -0.03 -0.04 -0.10 0.07 34 1 -0.16 0.06 0.03 0.16 -0.07 0.00 0.06 -0.02 0.00 35 1 -0.33 -0.37 -0.17 -0.26 -0.25 -0.16 -0.01 0.00 0.02 36 1 -0.05 0.03 -0.03 -0.04 0.02 -0.02 0.09 -0.03 0.02 37 1 0.01 0.02 -0.01 -0.00 0.00 -0.01 0.04 0.04 -0.41 38 1 -0.01 -0.01 -0.03 -0.00 0.00 -0.00 -0.35 0.15 0.15 39 1 -0.01 0.02 0.01 -0.01 -0.01 -0.00 0.07 0.05 -0.40 40 1 -0.01 -0.01 -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 0.05 -0.02 -0.03 46 1 -0.07 -0.21 -0.23 -0.16 -0.35 -0.13 -0.04 -0.04 0.05 47 1 -0.10 0.20 -0.01 -0.09 0.41 0.30 0.00 0.10 0.14 48 1 -0.13 0.25 0.13 -0.24 -0.17 -0.09 -0.05 -0.16 -0.08 76 77 78 A A A Frequencies -- 1033.5041 1056.3571 1073.5047 Red. masses -- 3.3172 2.6595 2.6314 Frc consts -- 2.0876 1.7485 1.7866 IR Inten -- 69.6586 41.2148 97.7794 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 -0.07 0.05 -0.07 21 6 0.06 -0.02 -0.07 0.03 -0.01 -0.03 -0.03 0.01 0.03 22 6 -0.05 0.01 0.06 -0.01 0.01 -0.03 0.01 -0.01 0.04 23 6 -0.01 0.01 -0.01 -0.01 0.00 -0.01 0.01 -0.01 0.01 24 6 0.05 -0.01 -0.06 -0.02 0.01 -0.01 0.05 -0.02 0.00 25 6 -0.05 0.01 0.08 -0.02 0.00 0.03 0.01 0.00 -0.04 26 6 -0.02 -0.03 -0.03 0.02 -0.07 0.10 -0.00 -0.03 0.04 27 6 0.01 0.01 0.04 -0.06 0.06 -0.06 -0.01 0.02 -0.02 28 6 -0.01 -0.00 0.01 0.00 0.00 -0.00 -0.00 0.00 -0.00 29 6 -0.01 0.01 -0.03 0.02 -0.04 0.08 0.01 -0.02 0.03 30 6 0.00 -0.00 0.01 -0.05 0.05 -0.06 -0.01 0.02 -0.02 31 6 0.00 0.01 0.01 0.04 -0.02 -0.00 0.01 -0.00 0.00 32 1 0.02 0.20 -0.19 -0.00 -0.04 0.05 -0.00 -0.01 0.01 33 1 0.11 0.27 -0.19 -0.06 -0.16 0.11 -0.01 -0.03 0.03 34 1 -0.14 0.04 -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 0.03 -0.07 0.08 -0.05 0.08 40 1 -0.21 0.08 0.06 -0.11 0.05 0.02 0.10 -0.05 -0.03 41 1 -0.10 -0.09 0.09 0.07 0.02 -0.33 0.06 -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 -0.02 -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 -- 1096.5917 1111.2860 1123.0390 Red. masses -- 3.2393 2.1353 1.9293 Frc consts -- 2.2950 1.5536 1.4337 IR Inten -- 61.0137 13.0608 3.2052 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 0.03 -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 0.08 15 6 0.01 0.14 -0.03 0.04 -0.10 0.03 -0.02 0.02 -0.04 16 6 -0.11 0.01 0.19 -0.02 -0.04 0.02 0.04 0.02 -0.06 17 6 -0.02 0.01 -0.02 0.01 0.01 -0.04 -0.01 -0.01 0.05 18 6 -0.01 0.01 -0.05 -0.02 0.01 -0.01 0.02 -0.01 0.01 19 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 20 6 -0.05 0.03 -0.03 -0.04 0.03 -0.02 0.05 -0.03 0.02 21 6 -0.01 0.00 0.00 -0.00 -0.00 0.00 -0.01 0.00 -0.00 22 6 0.01 -0.01 0.02 -0.00 -0.00 0.01 0.00 0.00 -0.01 23 6 0.00 -0.00 0.01 -0.00 -0.00 0.01 0.00 0.00 -0.02 24 6 0.02 -0.01 -0.00 0.03 -0.01 -0.00 -0.04 0.02 0.00 25 6 0.01 -0.00 -0.02 0.00 0.00 -0.02 -0.00 -0.00 0.03 26 6 0.02 -0.05 0.03 0.03 -0.01 0.04 0.01 -0.01 0.05 27 6 -0.06 0.05 -0.01 -0.06 0.04 -0.03 -0.03 0.03 -0.04 28 6 -0.02 0.00 0.02 -0.02 0.00 0.02 -0.02 0.01 0.02 29 6 0.03 -0.02 0.01 0.04 -0.03 0.02 0.03 -0.02 0.02 30 6 -0.05 0.03 -0.02 -0.05 0.03 -0.01 -0.04 0.02 -0.01 31 6 0.04 -0.02 0.01 0.05 -0.03 0.00 0.04 -0.03 0.01 32 1 -0.00 0.01 -0.01 -0.01 -0.01 0.00 -0.01 -0.04 0.02 33 1 -0.00 -0.00 -0.01 0.04 0.08 -0.06 0.06 0.11 -0.07 34 1 -0.22 0.10 -0.01 -0.04 0.03 0.01 -0.10 0.03 0.02 35 1 0.02 -0.11 -0.18 -0.00 0.13 -0.20 -0.06 -0.09 0.38 36 1 0.09 -0.06 0.03 0.26 -0.09 0.08 -0.30 0.12 -0.09 37 1 0.01 -0.02 0.07 0.03 -0.03 0.09 -0.05 0.05 -0.13 38 1 0.03 -0.02 0.03 -0.03 0.01 0.01 0.07 -0.03 0.00 39 1 0.04 -0.02 0.03 0.05 -0.04 0.06 -0.07 0.05 -0.10 40 1 0.08 -0.04 -0.01 0.02 -0.00 -0.02 0.00 -0.01 0.03 41 1 -0.06 0.02 -0.08 0.02 0.07 -0.14 0.11 0.04 -0.28 42 1 0.40 -0.22 -0.00 0.44 -0.25 0.00 0.42 -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 -- 1141.1702 1143.1637 1162.1639 Red. masses -- 1.4192 1.5395 2.0397 Frc consts -- 1.0889 1.1853 1.6231 IR Inten -- 33.4791 109.3700 49.4512 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 0.04 -0.09 0.03 -0.09 12 6 -0.00 0.01 -0.00 0.00 0.01 -0.01 -0.04 -0.03 -0.01 13 6 0.01 -0.02 0.01 0.00 -0.02 0.06 -0.02 0.03 0.02 14 6 -0.02 0.02 -0.01 -0.02 -0.01 0.03 0.02 -0.00 -0.02 15 6 0.01 -0.01 0.01 0.02 0.00 -0.01 -0.02 -0.00 0.01 16 6 0.01 -0.01 0.00 0.04 0.01 -0.04 -0.02 -0.00 0.02 17 6 0.00 -0.00 0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 18 6 0.01 0.01 -0.02 -0.00 -0.00 0.01 0.00 0.00 -0.00 19 6 -0.01 0.00 0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.00 20 6 0.02 0.00 -0.06 0.01 -0.01 0.02 -0.01 0.00 -0.00 21 6 -0.07 0.04 -0.01 0.02 -0.01 0.00 -0.00 0.00 -0.00 22 6 0.02 -0.02 0.08 -0.00 0.01 -0.02 0.00 -0.00 0.00 23 6 0.04 -0.01 -0.04 -0.01 0.00 0.01 0.00 -0.00 0.00 24 6 -0.06 0.03 -0.02 0.01 -0.00 0.00 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 -0.01 -0.50 0.51 33 1 -0.01 -0.03 0.02 -0.04 -0.08 0.05 -0.48 -0.35 0.04 34 1 0.06 -0.02 -0.00 0.13 -0.05 -0.01 0.03 -0.01 0.00 35 1 -0.02 0.01 -0.04 -0.06 -0.04 0.11 0.05 0.02 -0.07 36 1 -0.02 0.02 -0.00 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 37 1 -0.18 0.13 -0.33 0.04 -0.02 0.05 0.00 -0.00 0.01 38 1 0.38 -0.21 0.14 -0.08 0.05 -0.04 -0.00 0.00 0.00 39 1 -0.19 0.18 -0.43 0.03 -0.03 0.08 0.00 -0.00 0.00 40 1 0.46 -0.25 0.14 -0.12 0.06 -0.03 0.01 -0.00 -0.00 41 1 -0.07 0.00 0.11 -0.26 0.01 0.41 -0.05 -0.00 0.07 42 1 0.03 -0.01 -0.01 0.32 -0.16 -0.05 -0.02 0.01 0.00 43 1 -0.06 0.00 0.09 -0.34 0.01 0.54 -0.03 0.00 0.05 44 1 -0.03 -0.04 -0.01 -0.09 -0.13 -0.02 -0.05 -0.03 0.01 45 1 0.04 0.04 0.02 0.14 0.14 0.05 -0.04 -0.06 -0.03 46 1 -0.00 -0.04 -0.05 -0.03 -0.05 0.01 0.03 0.06 0.01 47 1 -0.02 0.02 -0.02 -0.00 0.06 0.06 0.01 -0.06 -0.05 48 1 -0.02 0.04 0.02 -0.03 -0.05 -0.03 0.04 0.03 0.02 85 86 87 A A A Frequencies -- 1169.3655 1182.5188 1199.1246 Red. masses -- 2.7414 2.3554 1.4450 Frc consts -- 2.2086 1.9406 1.2242 IR Inten -- 33.0526 201.4089 24.7724 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 2 9 0.02 -0.01 -0.01 -0.07 0.03 0.04 0.00 -0.00 -0.00 3 9 0.03 -0.01 -0.02 -0.03 0.01 0.02 -0.00 0.00 0.00 4 8 -0.03 0.04 -0.01 -0.01 0.01 -0.01 -0.00 -0.00 0.00 5 7 -0.01 0.01 -0.04 0.03 -0.02 0.04 0.00 -0.00 0.00 6 7 0.02 -0.01 0.02 -0.01 0.01 -0.01 -0.00 0.00 -0.00 7 7 0.01 0.03 -0.02 -0.01 -0.01 0.00 -0.00 -0.00 -0.00 8 7 -0.07 0.03 -0.03 -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 0.03 -0.02 0.04 -0.01 -0.00 -0.01 -0.00 -0.00 -0.00 11 6 -0.03 -0.01 -0.00 0.01 0.03 -0.03 0.00 0.00 -0.00 12 6 -0.03 0.04 0.05 -0.02 0.02 0.02 -0.00 -0.00 -0.00 13 6 0.15 -0.14 -0.10 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 0.49 0.00 -0.00 -0.00 42 1 0.01 -0.01 -0.01 -0.50 0.25 0.08 0.01 -0.00 -0.00 43 1 0.15 -0.00 -0.22 0.06 0.03 -0.19 -0.00 -0.00 0.00 44 1 -0.11 -0.11 -0.05 0.06 0.13 0.04 0.00 0.01 0.01 45 1 0.06 0.15 0.10 -0.10 -0.21 -0.06 -0.01 -0.01 -0.01 46 1 -0.14 -0.32 -0.06 -0.04 -0.09 0.01 0.00 0.01 0.00 47 1 -0.04 0.30 0.23 -0.00 0.08 0.08 0.00 -0.01 -0.00 48 1 -0.20 -0.16 -0.09 -0.06 -0.06 -0.03 0.00 0.00 0.00 88 89 90 A A A Frequencies -- 1212.4398 1220.5497 1232.5364 Red. masses -- 2.2507 2.1463 2.0544 Frc consts -- 1.9493 1.8839 1.8388 IR Inten -- 46.5455 2.6056 1.5395 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 -0.00 0.01 -0.01 0.00 -0.01 0.00 -0.00 2 9 -0.05 0.02 0.03 -0.01 0.00 0.01 0.00 -0.00 -0.00 3 9 0.02 -0.01 -0.01 0.01 -0.00 -0.00 -0.00 0.00 0.00 4 8 0.04 -0.01 0.01 0.01 -0.01 0.00 -0.01 0.00 0.00 5 7 -0.09 0.05 -0.10 -0.02 0.01 -0.02 0.00 -0.00 0.00 6 7 0.03 -0.02 0.04 0.00 -0.01 0.01 -0.00 0.00 -0.00 7 7 0.05 0.02 0.01 0.01 0.00 0.00 -0.00 -0.00 -0.00 8 7 -0.00 -0.00 0.01 0.02 0.01 -0.04 -0.02 -0.01 0.03 9 7 -0.01 0.00 -0.00 0.04 -0.02 0.03 0.05 -0.03 0.04 10 6 0.02 0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 11 6 -0.01 -0.08 0.07 -0.00 -0.01 0.01 0.00 0.00 -0.00 12 6 0.05 -0.01 0.05 0.01 -0.01 0.01 -0.00 0.00 -0.00 13 6 -0.09 0.04 -0.09 -0.03 0.02 -0.02 0.01 -0.01 0.00 14 6 0.04 0.02 -0.01 0.02 -0.01 0.02 -0.01 0.01 -0.01 15 6 -0.02 -0.01 0.00 -0.01 0.00 -0.01 0.00 -0.00 0.00 16 6 -0.01 -0.01 0.02 -0.02 0.01 0.00 0.02 -0.00 -0.00 17 6 0.02 -0.01 0.02 -0.09 0.05 -0.05 0.07 -0.04 0.04 18 6 0.02 -0.00 -0.01 -0.06 0.01 0.03 0.05 -0.01 -0.01 19 6 -0.00 0.00 -0.00 0.02 -0.01 0.01 0.02 -0.01 0.02 20 6 -0.02 0.02 -0.03 0.07 -0.05 0.10 -0.08 0.05 -0.09 21 6 -0.01 0.01 -0.01 0.07 -0.04 0.02 0.06 -0.03 0.02 22 6 0.01 -0.01 0.02 -0.04 0.03 -0.06 -0.03 0.02 0.01 23 6 0.01 -0.01 0.01 -0.11 0.07 -0.08 -0.14 0.09 -0.13 24 6 0.02 -0.01 0.01 -0.06 0.04 -0.05 0.02 -0.00 -0.03 25 6 -0.02 0.01 -0.01 0.06 -0.04 0.06 -0.01 -0.01 0.05 26 6 -0.01 -0.00 0.01 -0.01 0.01 -0.00 0.01 -0.01 0.00 27 6 -0.04 0.02 -0.00 -0.01 0.00 -0.00 -0.00 -0.00 0.00 28 6 -0.03 0.00 0.04 -0.01 0.00 0.01 0.00 0.00 -0.00 29 6 -0.03 -0.00 0.05 -0.01 -0.00 0.01 0.00 0.00 -0.00 30 6 0.04 -0.01 -0.03 0.01 -0.01 -0.01 -0.01 0.00 0.00 31 6 0.12 -0.05 -0.07 0.03 -0.01 -0.02 -0.01 0.00 0.01 32 1 0.05 0.11 -0.08 0.01 0.03 -0.02 -0.00 -0.00 0.00 33 1 -0.20 -0.28 0.14 -0.05 -0.06 0.03 0.01 0.01 -0.00 34 1 -0.27 0.11 0.01 -0.10 0.05 0.01 0.05 -0.02 -0.00 35 1 -0.03 -0.06 0.04 0.04 0.01 -0.03 -0.05 -0.02 0.04 36 1 -0.17 0.09 -0.08 0.51 -0.25 0.25 -0.48 0.23 -0.24 37 1 -0.02 0.02 -0.04 0.14 -0.11 0.22 0.22 -0.18 0.49 38 1 0.09 -0.05 0.03 -0.23 0.13 -0.10 0.03 -0.03 0.02 39 1 0.05 -0.04 0.10 -0.14 0.12 -0.27 0.08 -0.08 0.18 40 1 -0.09 0.04 -0.02 0.36 -0.20 0.12 0.36 -0.20 0.11 41 1 0.05 0.03 -0.15 0.03 0.01 -0.06 -0.02 -0.00 0.04 42 1 -0.13 0.05 0.06 -0.03 0.01 0.02 0.02 -0.01 -0.01 43 1 -0.02 -0.02 0.08 -0.02 -0.01 0.06 0.02 0.00 -0.04 44 1 -0.11 -0.35 -0.26 -0.01 -0.07 -0.05 -0.00 0.01 0.01 45 1 0.17 0.48 0.21 0.03 0.10 0.04 -0.00 -0.02 -0.01 46 1 0.03 0.05 0.01 0.00 0.03 0.03 0.00 -0.01 -0.02 47 1 0.00 -0.05 -0.04 0.01 -0.02 0.01 -0.01 0.01 -0.01 48 1 0.04 0.01 0.01 0.01 -0.02 -0.01 -0.00 0.02 0.01 91 92 93 A A A Frequencies -- 1236.5952 1254.6435 1263.3156 Red. masses -- 1.7032 5.2472 1.5464 Frc consts -- 1.5345 4.8665 1.4541 IR Inten -- 28.9993 7.3636 50.9446 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 0.03 0.06 -0.03 0.01 0.01 4 8 0.00 0.00 -0.00 0.04 -0.00 -0.01 -0.00 0.00 -0.00 5 7 -0.12 -0.06 -0.02 -0.07 0.02 -0.06 0.02 -0.01 0.01 6 7 0.10 0.05 0.02 0.02 -0.01 0.02 -0.00 0.00 -0.00 7 7 -0.07 0.03 -0.08 0.03 0.02 0.00 -0.01 -0.00 -0.00 8 7 0.00 -0.00 -0.00 0.01 -0.00 -0.01 -0.00 -0.00 0.00 9 7 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 10 6 -0.02 -0.03 0.02 0.01 0.00 0.00 -0.00 -0.00 -0.00 11 6 0.02 -0.04 0.06 -0.01 -0.04 0.03 0.00 0.01 -0.01 12 6 0.06 0.04 -0.00 0.04 -0.01 0.03 -0.01 0.01 -0.00 13 6 -0.00 -0.00 -0.01 -0.05 0.03 -0.13 0.04 -0.02 -0.00 14 6 -0.00 -0.00 -0.00 0.04 0.03 -0.01 -0.03 -0.01 0.00 15 6 -0.00 0.00 0.00 -0.02 -0.01 -0.00 0.02 0.00 -0.00 16 6 -0.00 -0.00 0.00 -0.02 -0.01 0.02 0.01 0.00 -0.01 17 6 -0.00 0.00 -0.00 -0.01 0.01 -0.00 0.01 -0.00 0.00 18 6 -0.00 -0.00 0.00 -0.01 0.00 -0.00 -0.00 -0.00 0.01 19 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 20 6 -0.00 0.00 0.00 0.00 -0.00 0.01 -0.01 0.01 -0.01 21 6 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 22 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 23 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 24 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 25 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 26 6 0.00 0.00 -0.00 -0.02 -0.07 0.25 -0.10 0.04 0.05 27 6 -0.00 0.00 0.00 0.05 -0.03 -0.01 0.01 -0.02 0.02 28 6 -0.01 0.00 0.00 0.26 -0.09 -0.16 0.11 -0.07 0.00 29 6 -0.00 -0.00 0.00 0.05 0.01 -0.10 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 -0.07 32 1 -0.16 -0.48 0.39 0.02 0.03 -0.02 -0.01 -0.01 0.01 33 1 0.53 0.47 -0.13 -0.06 -0.08 0.05 0.02 0.03 -0.01 34 1 -0.02 0.01 0.00 -0.39 0.16 -0.00 -0.12 0.05 0.00 35 1 -0.01 -0.01 -0.00 -0.09 -0.13 0.05 0.05 0.09 -0.00 36 1 0.00 -0.00 0.00 0.05 -0.02 0.03 -0.02 0.01 -0.02 37 1 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.00 -0.00 0.01 38 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.02 -0.01 0.01 39 1 -0.00 0.00 -0.00 -0.01 0.01 -0.02 0.01 -0.01 0.02 40 1 0.00 -0.00 0.00 0.00 -0.01 0.00 0.02 -0.01 0.00 41 1 0.00 0.00 -0.01 -0.06 -0.03 0.21 0.33 -0.02 -0.50 42 1 -0.01 0.00 0.01 0.06 0.01 -0.13 -0.37 0.20 0.00 43 1 -0.00 -0.00 0.01 0.07 0.13 -0.50 -0.31 0.00 0.52 44 1 0.02 -0.01 -0.01 0.03 -0.07 -0.10 -0.01 0.02 0.02 45 1 0.06 0.10 0.02 -0.02 0.19 0.08 0.01 -0.05 -0.02 46 1 -0.00 0.00 0.00 0.03 0.05 0.00 -0.02 -0.05 -0.01 47 1 0.00 0.00 0.00 0.00 -0.04 -0.02 -0.00 0.04 0.02 48 1 0.00 -0.00 -0.00 0.05 0.01 0.00 -0.04 -0.00 -0.00 94 95 96 A A A Frequencies -- 1299.1002 1307.3644 1321.7420 Red. masses -- 4.6852 3.0564 1.6397 Frc consts -- 4.6586 3.0779 1.6877 IR Inten -- 24.4459 52.0581 4.5584 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 0.02 22 6 0.11 -0.06 0.02 -0.00 0.00 0.00 -0.03 0.01 0.01 23 6 -0.08 0.02 0.12 0.00 -0.00 -0.00 0.03 -0.01 -0.04 24 6 0.05 -0.00 -0.11 -0.00 -0.00 0.00 0.00 -0.01 0.03 25 6 0.06 -0.02 -0.05 -0.00 0.00 0.00 -0.03 0.01 0.00 26 6 -0.00 0.01 -0.01 0.00 -0.00 -0.00 -0.06 0.03 -0.01 27 6 0.01 -0.00 -0.02 -0.00 0.00 0.00 0.04 -0.00 -0.06 28 6 -0.01 0.00 0.00 -0.00 0.00 -0.00 0.01 -0.02 0.04 29 6 -0.02 0.01 0.00 0.00 -0.00 0.00 -0.05 0.03 -0.00 30 6 0.01 -0.00 -0.00 0.00 -0.00 0.00 0.02 -0.00 -0.04 31 6 0.01 -0.01 0.01 -0.00 0.00 -0.01 0.03 -0.04 0.06 32 1 0.01 0.01 -0.00 0.45 0.61 -0.33 -0.02 -0.03 0.01 33 1 0.01 0.01 -0.00 0.21 0.15 -0.01 -0.04 -0.02 0.00 34 1 -0.13 0.07 0.02 0.02 -0.01 -0.00 -0.18 0.08 0.01 35 1 0.08 0.06 -0.02 0.05 0.08 0.02 0.43 0.69 0.24 36 1 0.13 -0.01 -0.07 -0.00 -0.00 -0.00 0.02 -0.01 0.00 37 1 -0.08 0.10 -0.38 0.00 -0.00 0.00 -0.01 0.01 -0.01 38 1 0.08 -0.04 0.02 -0.00 -0.00 0.00 -0.03 0.01 0.01 39 1 0.16 -0.12 0.21 -0.00 0.00 -0.00 0.01 -0.01 0.05 40 1 0.52 -0.25 0.01 -0.00 0.00 0.00 0.03 -0.02 0.01 41 1 -0.04 0.00 0.07 0.00 -0.00 -0.00 -0.05 -0.01 0.08 42 1 0.07 -0.04 0.00 -0.01 0.01 0.00 0.12 -0.06 -0.01 43 1 0.03 -0.00 -0.05 -0.00 -0.00 0.01 0.03 -0.00 -0.05 44 1 0.01 0.02 0.02 0.16 0.18 0.06 0.12 0.18 0.09 45 1 0.01 0.03 0.01 -0.01 -0.00 -0.01 -0.01 0.07 0.01 46 1 -0.02 -0.01 0.05 -0.01 -0.02 -0.01 -0.04 -0.17 -0.08 47 1 0.01 0.01 0.04 -0.00 0.01 0.00 -0.03 0.13 -0.00 48 1 -0.02 -0.02 -0.02 -0.02 0.00 0.00 -0.14 0.05 0.05 97 98 99 A A A Frequencies -- 1326.0840 1329.8429 1339.4696 Red. masses -- 2.6520 4.5211 2.5782 Frc consts -- 2.7476 4.7108 2.7254 IR Inten -- 10.1628 2.4093 5.0503 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 2 9 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 3 9 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 4 8 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.03 -0.00 -0.01 5 7 -0.03 0.00 -0.02 0.13 0.01 0.07 0.15 0.04 0.06 6 7 0.01 -0.00 0.01 -0.05 0.01 -0.04 -0.03 0.02 -0.05 7 7 0.02 0.00 0.01 -0.12 -0.03 -0.05 -0.14 -0.04 -0.06 8 7 -0.01 -0.02 0.06 -0.00 -0.01 0.02 0.00 0.00 -0.01 9 7 -0.00 0.00 0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 10 6 -0.00 0.01 -0.01 -0.00 -0.03 0.03 -0.03 -0.05 0.03 11 6 -0.02 -0.01 -0.00 0.09 0.03 0.03 0.12 0.03 0.05 12 6 0.01 -0.01 -0.00 -0.06 0.02 -0.01 -0.07 -0.03 -0.02 13 6 -0.00 0.02 0.00 0.02 -0.05 -0.00 -0.05 0.03 -0.01 14 6 -0.03 -0.03 -0.03 0.03 0.05 0.03 -0.02 -0.03 -0.04 15 6 0.02 -0.01 0.02 -0.03 0.00 -0.02 0.03 -0.01 0.02 16 6 0.00 0.00 -0.01 0.00 -0.00 -0.01 -0.00 -0.00 0.02 17 6 -0.02 -0.01 0.04 -0.01 -0.00 0.01 -0.00 0.00 -0.00 18 6 0.04 0.03 -0.12 0.01 0.01 -0.02 -0.00 -0.00 0.01 19 6 0.02 -0.00 -0.02 0.00 -0.00 -0.00 0.00 -0.00 -0.00 20 6 -0.02 -0.01 0.07 0.01 -0.00 -0.00 0.01 0.00 -0.02 21 6 -0.02 0.03 -0.10 -0.01 0.01 -0.02 -0.00 0.00 -0.00 22 6 0.09 -0.04 -0.03 0.01 -0.00 -0.01 -0.01 0.00 -0.00 23 6 -0.16 0.04 0.19 -0.03 0.01 0.04 -0.00 0.00 0.00 24 6 -0.01 0.02 -0.09 -0.00 0.00 -0.01 0.00 -0.00 0.01 25 6 0.13 -0.06 0.01 0.02 -0.01 0.00 -0.00 0.00 0.00 26 6 0.00 -0.00 0.00 -0.18 0.11 -0.03 0.06 -0.05 0.02 27 6 -0.00 0.00 0.00 0.10 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 0.16 0.05 0.06 34 1 0.02 -0.01 -0.01 -0.06 0.02 0.01 -0.29 0.13 0.00 35 1 0.12 0.25 0.19 -0.19 -0.32 -0.20 0.15 0.31 0.26 36 1 -0.15 0.05 -0.03 -0.03 0.01 -0.00 0.01 -0.01 0.00 37 1 0.12 -0.12 0.35 0.04 -0.04 0.12 0.01 -0.02 0.05 38 1 0.31 -0.15 0.00 0.10 -0.05 0.01 0.05 -0.03 0.01 39 1 -0.11 0.14 -0.43 -0.04 0.04 -0.13 -0.01 0.02 -0.05 40 1 -0.38 0.19 -0.07 -0.12 0.06 -0.02 -0.04 0.01 -0.00 41 1 0.00 -0.00 -0.00 -0.06 0.01 0.09 0.01 -0.01 0.01 42 1 -0.00 0.00 0.00 0.16 -0.08 -0.03 0.01 -0.00 0.01 43 1 0.00 -0.00 -0.00 -0.02 0.01 0.01 0.05 -0.00 -0.08 44 1 0.07 0.09 0.04 -0.32 -0.38 -0.11 -0.32 -0.40 -0.10 45 1 -0.04 -0.01 -0.01 0.22 0.14 0.05 0.28 0.37 0.14 46 1 -0.01 -0.07 -0.06 0.01 0.07 0.05 -0.00 -0.07 -0.07 47 1 -0.02 0.05 -0.02 0.02 -0.06 0.01 -0.03 0.07 -0.03 48 1 -0.05 0.03 0.03 0.05 -0.02 -0.02 -0.05 0.03 0.03 100 101 102 A A A Frequencies -- 1348.5182 1376.5155 1381.8594 Red. masses -- 1.9440 1.5080 1.4094 Frc consts -- 2.0829 1.6835 1.5856 IR Inten -- 3.1556 23.8546 14.4474 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 0.00 0.01 -0.00 -0.00 0.00 -0.00 -0.00 2 9 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 3 9 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 4 8 0.01 -0.00 -0.01 -0.01 0.00 0.01 -0.01 0.00 -0.00 5 7 -0.01 -0.00 -0.00 -0.01 -0.02 -0.01 0.01 0.02 0.02 6 7 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 -0.01 0.01 7 7 0.01 0.00 0.01 0.01 0.00 0.00 0.01 0.00 0.00 8 7 0.01 0.02 -0.07 0.01 0.02 -0.05 -0.00 0.01 -0.03 9 7 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 10 6 0.00 0.01 -0.00 0.01 0.00 0.00 0.01 0.01 -0.01 11 6 -0.01 -0.00 -0.01 0.00 0.00 -0.00 -0.03 -0.01 -0.01 12 6 0.00 -0.00 -0.00 0.04 0.08 0.04 -0.05 -0.10 -0.05 13 6 -0.00 -0.00 0.01 -0.01 -0.02 0.01 0.05 -0.01 0.01 14 6 0.00 -0.00 0.05 0.03 0.01 -0.12 0.04 0.04 -0.07 15 6 -0.01 0.01 -0.02 0.01 -0.01 0.04 -0.01 0.00 0.03 16 6 0.01 -0.00 -0.01 -0.04 -0.00 0.07 -0.03 -0.01 0.05 17 6 0.02 0.01 -0.04 -0.00 0.01 -0.02 -0.00 0.00 -0.01 18 6 -0.04 -0.04 0.17 -0.01 -0.01 0.05 -0.01 -0.00 0.01 19 6 0.00 -0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 20 6 0.04 0.01 -0.14 0.00 0.00 -0.02 0.00 0.00 -0.00 21 6 -0.00 0.00 -0.00 0.01 -0.00 0.00 0.00 -0.00 0.00 22 6 -0.08 0.04 -0.00 -0.02 0.01 -0.00 -0.01 0.00 -0.00 23 6 -0.02 0.01 0.03 -0.00 -0.00 0.00 -0.00 0.00 0.00 24 6 0.05 -0.04 0.07 0.01 -0.01 0.02 0.00 -0.00 0.01 25 6 -0.03 0.01 -0.00 -0.01 0.01 -0.01 -0.00 0.00 -0.00 26 6 0.01 -0.00 -0.00 -0.01 0.00 -0.01 0.01 -0.01 -0.02 27 6 0.00 -0.00 0.01 0.00 0.00 -0.01 -0.02 0.01 -0.00 28 6 -0.01 0.01 -0.01 0.01 -0.01 0.02 0.01 -0.01 0.03 29 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 -0.00 -0.01 30 6 -0.00 -0.00 0.01 0.00 0.00 -0.01 -0.00 0.01 -0.02 31 6 -0.00 0.00 -0.01 -0.00 -0.00 0.01 0.01 -0.01 0.01 32 1 0.00 -0.00 0.00 0.01 0.02 -0.01 -0.01 -0.05 0.04 33 1 -0.01 0.00 -0.01 -0.02 -0.02 0.00 0.05 0.08 -0.04 34 1 -0.10 0.05 0.01 0.23 -0.09 0.00 0.03 -0.01 0.00 35 1 0.04 -0.06 -0.26 -0.19 0.00 0.68 -0.27 -0.21 0.38 36 1 0.14 -0.05 0.01 0.06 -0.02 0.01 0.02 -0.01 0.00 37 1 0.13 -0.14 0.41 0.01 -0.01 0.02 0.00 -0.00 0.00 38 1 0.49 -0.25 0.09 0.09 -0.04 0.01 0.03 -0.01 0.00 39 1 -0.09 0.12 -0.40 -0.01 0.02 -0.07 -0.01 0.01 -0.03 40 1 -0.27 0.14 -0.04 -0.01 0.01 -0.01 -0.00 0.00 -0.00 41 1 -0.01 -0.00 0.02 0.01 0.01 -0.02 -0.00 0.01 -0.04 42 1 0.02 -0.01 0.00 -0.03 0.02 -0.00 -0.08 0.05 -0.00 43 1 0.01 -0.00 -0.01 -0.02 0.00 0.03 -0.03 0.01 0.03 44 1 0.04 0.06 0.03 -0.15 -0.29 -0.22 0.22 0.43 0.29 45 1 -0.02 -0.00 -0.00 -0.10 -0.38 -0.12 0.20 0.50 0.16 46 1 -0.01 0.03 0.06 0.04 -0.03 -0.16 0.01 -0.01 -0.13 47 1 0.02 -0.03 0.04 -0.05 0.04 -0.12 -0.01 -0.04 -0.11 48 1 0.01 -0.02 -0.02 -0.00 -0.01 0.04 0.04 -0.06 0.00 103 104 105 A A A Frequencies -- 1391.4343 1406.4183 1427.9101 Red. masses -- 2.9711 1.2112 2.3544 Frc consts -- 3.3892 1.4115 2.8283 IR Inten -- 29.0864 8.2147 6.5976 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 2 9 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.01 3 9 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 -0.02 4 8 -0.02 -0.00 0.01 -0.00 0.00 -0.00 -0.03 -0.01 0.04 5 7 -0.06 0.07 -0.11 -0.00 0.00 -0.00 0.04 0.03 -0.01 6 7 0.12 0.12 -0.03 0.00 0.00 -0.00 -0.02 -0.03 0.01 7 7 -0.11 -0.03 -0.04 -0.00 -0.00 -0.00 -0.01 0.00 -0.01 8 7 -0.00 0.00 -0.01 0.01 -0.00 0.00 -0.00 0.01 -0.01 9 7 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 10 6 -0.13 -0.16 0.08 -0.00 -0.01 0.00 0.02 0.03 -0.02 11 6 0.19 0.03 0.09 0.01 0.00 0.00 -0.02 -0.03 0.01 12 6 0.00 -0.05 0.02 -0.00 -0.01 -0.00 -0.01 -0.02 0.02 13 6 0.03 0.00 -0.01 0.01 -0.01 0.01 -0.03 0.07 -0.07 14 6 0.00 0.00 0.00 0.01 0.00 -0.02 -0.02 -0.03 0.04 15 6 -0.00 0.01 0.01 -0.00 -0.11 -0.07 0.01 0.00 -0.01 16 6 -0.00 -0.00 0.00 -0.02 0.01 0.00 0.00 -0.00 -0.01 17 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.02 -0.01 -0.00 18 6 -0.00 -0.00 0.01 0.00 -0.00 0.00 -0.02 0.00 0.00 19 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 20 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 21 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.02 -0.01 0.02 22 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.02 0.01 -0.02 23 6 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.01 0.00 0.01 24 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.02 -0.01 0.02 25 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.01 -0.02 26 6 0.01 -0.00 -0.01 0.00 -0.00 -0.00 0.10 -0.03 -0.09 27 6 -0.01 0.01 -0.01 -0.00 0.00 -0.00 -0.10 0.05 0.00 28 6 0.01 -0.01 0.03 -0.00 -0.00 0.01 0.03 -0.06 0.15 29 6 0.01 -0.00 -0.01 0.00 -0.00 -0.00 0.08 -0.02 -0.08 30 6 -0.00 0.01 -0.02 0.00 0.00 -0.00 -0.07 0.05 -0.02 31 6 -0.00 -0.00 0.02 -0.00 -0.00 0.00 -0.01 -0.03 0.11 32 1 -0.02 0.22 -0.26 -0.00 0.01 -0.01 -0.01 -0.06 0.06 33 1 -0.21 -0.39 0.27 -0.00 -0.01 0.01 0.08 0.07 -0.02 34 1 0.24 -0.10 -0.00 -0.02 0.00 -0.00 0.59 -0.27 -0.01 35 1 -0.03 -0.05 0.00 -0.05 -0.02 0.13 0.22 0.20 -0.18 36 1 0.01 -0.00 -0.00 0.01 -0.00 0.01 -0.01 0.01 -0.02 37 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.01 -0.06 38 1 0.02 -0.01 0.00 0.01 -0.01 0.00 0.06 -0.03 -0.01 39 1 -0.00 0.00 -0.02 -0.00 0.00 -0.01 -0.01 0.02 -0.08 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 -0.05 -0.00 0.01 0.00 0.09 0.09 0.06 46 1 -0.03 -0.04 -0.03 0.25 0.36 0.37 -0.03 -0.02 0.09 47 1 0.02 -0.05 -0.04 -0.20 0.40 0.37 0.01 -0.00 0.01 48 1 -0.00 -0.06 -0.02 0.02 0.52 0.13 -0.08 0.03 0.00 106 107 108 A A A Frequencies -- 1437.5960 1452.3616 1474.1519 Red. masses -- 3.0373 2.2369 1.9635 Frc consts -- 3.6984 2.7801 2.5140 IR Inten -- 28.3007 91.7258 115.8648 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 2 9 0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.00 -0.00 0.00 3 9 0.00 0.00 -0.01 -0.00 -0.00 0.01 -0.00 -0.00 0.01 4 8 0.00 -0.00 0.00 -0.03 -0.01 0.03 -0.04 -0.01 0.04 5 7 -0.00 -0.00 0.00 0.07 0.12 -0.07 -0.06 -0.12 0.08 6 7 -0.00 -0.00 -0.00 -0.03 -0.05 0.03 0.03 0.05 -0.03 7 7 0.00 0.00 0.00 -0.03 0.00 -0.02 0.03 0.00 0.02 8 7 -0.00 0.01 -0.04 -0.00 0.01 -0.01 -0.01 0.01 -0.02 9 7 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 10 6 0.00 0.00 -0.00 0.02 0.03 -0.02 -0.02 -0.04 0.02 11 6 -0.00 0.00 -0.00 -0.02 -0.07 0.07 0.01 0.07 -0.07 12 6 0.00 0.00 0.00 -0.07 -0.05 0.05 0.04 0.01 -0.04 13 6 -0.01 0.00 0.01 0.02 0.04 -0.09 0.02 0.05 -0.11 14 6 0.00 -0.00 -0.00 -0.00 -0.01 0.01 -0.00 -0.01 0.01 15 6 0.00 -0.00 -0.00 0.01 -0.00 -0.01 0.02 -0.01 -0.01 16 6 0.00 -0.00 0.01 -0.01 -0.00 0.01 0.00 -0.02 0.03 17 6 -0.04 0.02 -0.02 0.00 0.00 -0.01 0.02 -0.00 -0.01 18 6 0.03 -0.04 0.10 -0.01 -0.00 0.02 -0.02 0.00 0.01 19 6 -0.02 0.00 0.02 -0.00 0.00 0.00 -0.00 0.00 0.00 20 6 0.05 0.00 -0.11 0.01 -0.00 -0.01 0.01 -0.00 -0.00 21 6 -0.13 0.09 -0.12 -0.01 0.01 -0.01 -0.00 0.00 -0.00 22 6 0.09 -0.07 0.14 0.01 -0.00 0.01 0.00 -0.00 0.00 23 6 0.08 -0.02 -0.09 0.01 -0.00 -0.01 0.00 -0.00 -0.01 24 6 -0.12 0.08 -0.09 -0.01 0.01 -0.01 -0.01 0.00 -0.00 25 6 0.10 -0.07 0.12 0.01 -0.01 0.01 0.01 -0.01 0.01 26 6 0.03 -0.01 -0.03 -0.08 0.01 0.09 -0.05 0.00 0.06 27 6 -0.03 0.02 -0.00 0.05 -0.03 0.01 0.02 -0.02 0.02 28 6 0.00 -0.02 0.05 0.00 0.03 -0.10 0.01 0.02 -0.06 29 6 0.03 -0.01 -0.02 -0.06 0.02 0.04 -0.04 0.01 0.03 30 6 -0.02 0.01 -0.00 0.04 -0.02 0.00 0.02 -0.01 -0.01 31 6 -0.00 -0.01 0.03 0.01 0.02 -0.06 0.00 0.01 -0.03 32 1 0.00 0.00 0.00 -0.02 -0.11 0.10 0.02 0.10 -0.09 33 1 -0.00 -0.00 -0.00 0.17 0.10 0.01 -0.14 -0.07 -0.03 34 1 0.02 -0.01 0.00 0.55 -0.24 0.00 0.58 -0.26 -0.01 35 1 0.01 0.01 0.01 0.04 0.04 -0.01 0.07 0.07 -0.04 36 1 0.11 -0.05 0.06 0.02 -0.01 -0.00 -0.00 0.00 -0.02 37 1 0.04 -0.11 0.49 0.01 -0.01 0.05 -0.00 -0.00 0.01 38 1 -0.33 0.15 0.09 -0.02 0.01 0.01 -0.02 0.01 0.00 39 1 0.03 -0.10 0.47 0.00 -0.01 0.04 -0.01 0.00 0.00 40 1 -0.35 0.16 0.07 -0.04 0.02 0.01 -0.04 0.02 -0.00 41 1 -0.00 0.02 -0.05 0.03 -0.04 0.06 0.03 -0.03 0.01 42 1 -0.10 0.06 -0.02 0.20 -0.12 0.04 0.11 -0.07 0.03 43 1 -0.01 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 -0.16 0.04 0.01 109 110 111 A A A Frequencies -- 1486.3521 1487.4023 1490.4896 Red. masses -- 1.3731 1.1101 1.0769 Frc consts -- 1.7873 1.4470 1.4095 IR Inten -- 12.1328 4.0624 33.0696 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 -0.00 -0.00 -0.01 0.00 6 7 0.04 0.05 -0.02 -0.01 -0.01 0.00 0.00 0.00 -0.00 7 7 0.03 0.01 0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 8 7 0.01 -0.01 0.01 0.02 -0.01 0.01 -0.01 0.01 -0.01 9 7 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 10 6 -0.03 -0.05 0.03 0.01 0.01 -0.01 -0.00 -0.00 0.00 11 6 -0.01 0.04 -0.04 0.00 -0.00 0.00 0.00 0.00 -0.00 12 6 -0.05 0.01 0.01 0.01 -0.00 -0.00 0.00 0.00 -0.00 13 6 -0.00 0.00 0.02 -0.00 0.00 -0.01 0.00 0.01 -0.02 14 6 -0.00 0.00 -0.00 0.00 0.01 -0.02 -0.03 -0.01 0.01 15 6 -0.00 0.01 -0.01 -0.01 0.02 -0.04 -0.05 -0.01 0.01 16 6 -0.01 0.01 -0.01 -0.03 0.02 -0.02 0.02 -0.01 0.02 17 6 -0.01 0.00 0.00 -0.02 0.01 -0.00 0.02 -0.00 -0.00 18 6 0.01 -0.00 -0.00 0.03 -0.01 0.01 -0.02 0.01 0.00 19 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 20 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 21 6 0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.00 -0.00 0.00 22 6 -0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.00 -0.00 23 6 0.00 -0.00 0.00 0.01 -0.00 0.01 -0.00 0.00 -0.01 24 6 0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.00 0.00 0.00 25 6 -0.01 0.00 -0.00 -0.01 0.01 -0.00 0.01 -0.00 0.00 26 6 0.00 0.00 -0.02 0.00 -0.01 0.01 -0.00 -0.00 0.01 27 6 -0.01 0.00 0.01 0.00 -0.00 -0.00 0.00 -0.00 0.00 28 6 0.01 -0.01 0.01 -0.01 0.00 -0.00 0.00 0.00 -0.00 29 6 0.01 0.00 -0.01 -0.00 -0.00 0.01 -0.00 0.00 0.00 30 6 -0.02 0.00 0.02 0.01 -0.00 -0.01 0.00 -0.00 -0.00 31 6 0.01 -0.01 0.01 -0.01 0.00 -0.00 0.00 0.00 -0.00 32 1 0.02 0.11 -0.11 -0.00 -0.02 0.02 0.00 0.00 -0.00 33 1 -0.08 -0.03 -0.03 0.01 0.00 0.00 -0.01 -0.00 -0.00 34 1 -0.06 0.04 0.01 0.06 -0.02 0.00 0.09 -0.04 0.00 35 1 -0.01 0.00 0.02 -0.03 0.02 0.13 0.05 0.08 -0.04 36 1 0.01 -0.01 0.01 0.03 -0.02 0.03 -0.02 0.01 -0.02 37 1 0.00 -0.00 0.01 0.01 -0.01 0.03 -0.01 0.01 -0.01 38 1 0.01 -0.01 0.00 0.04 -0.02 0.01 -0.02 0.01 -0.00 39 1 0.01 -0.00 0.01 0.02 -0.01 0.03 -0.01 0.01 -0.01 40 1 0.02 -0.01 0.00 0.04 -0.02 0.01 -0.03 0.01 -0.00 41 1 0.02 0.00 -0.04 -0.01 -0.00 0.02 0.00 -0.00 -0.00 42 1 0.00 0.00 -0.02 -0.01 0.00 0.01 0.01 -0.00 0.00 43 1 0.03 0.00 -0.05 -0.02 -0.00 0.03 0.00 -0.00 0.00 44 1 0.24 0.16 -0.54 -0.05 -0.04 0.10 -0.02 -0.03 0.02 45 1 0.70 -0.12 0.05 -0.11 0.05 -0.00 -0.01 0.05 0.01 46 1 -0.07 -0.08 0.01 -0.35 -0.39 0.15 0.13 0.07 -0.54 47 1 0.07 -0.08 0.10 0.35 -0.40 0.40 -0.03 0.14 0.42 48 1 0.07 0.07 0.01 0.21 0.38 0.08 0.66 -0.11 -0.03 112 113 114 A A A Frequencies -- 1497.9938 1505.3524 1530.5707 Red. masses -- 3.1212 2.9619 6.3322 Frc consts -- 4.1266 3.9546 8.7400 IR Inten -- 5.1538 287.2016 45.2501 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.00 2 9 -0.00 0.00 0.00 -0.03 0.01 0.01 0.00 -0.00 -0.00 3 9 -0.00 0.00 0.00 -0.02 0.01 0.01 -0.00 0.00 -0.00 4 8 -0.01 -0.00 0.01 -0.00 -0.00 0.01 0.00 -0.00 -0.00 5 7 -0.00 -0.01 0.01 0.00 0.01 -0.01 0.01 0.01 -0.00 6 7 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 -0.00 7 7 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 0.01 -0.00 8 7 0.05 -0.03 0.05 -0.00 0.00 -0.00 -0.25 0.14 -0.18 9 7 -0.01 0.01 -0.01 0.00 -0.00 0.00 -0.01 0.01 -0.01 10 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.01 0.01 11 6 0.00 0.01 -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 -0.01 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 0.17 -0.08 -0.04 -0.00 0.00 0.00 32 1 0.00 0.00 -0.00 -0.00 -0.01 0.01 0.00 0.03 -0.02 33 1 -0.01 -0.00 -0.00 0.01 0.00 0.00 0.02 0.02 -0.01 34 1 0.14 -0.07 0.00 0.06 -0.02 0.01 -0.08 0.05 -0.00 35 1 0.00 -0.00 0.09 -0.05 -0.04 0.05 0.08 0.06 -0.38 36 1 0.17 -0.13 0.22 -0.00 0.00 -0.00 -0.00 -0.04 0.11 37 1 0.10 -0.09 0.20 -0.00 0.00 -0.00 0.02 -0.02 0.03 38 1 0.29 -0.15 0.07 -0.00 0.00 -0.00 0.18 -0.09 -0.01 39 1 0.15 -0.12 0.24 -0.00 0.00 -0.00 0.15 -0.12 0.26 40 1 0.35 -0.18 0.06 -0.00 0.00 -0.00 0.29 -0.16 0.09 41 1 0.01 -0.00 -0.01 0.27 -0.01 -0.41 -0.00 -0.00 0.00 42 1 0.01 -0.01 0.00 0.33 -0.15 -0.12 0.00 0.00 -0.00 43 1 0.01 -0.00 -0.01 0.32 -0.00 -0.53 0.00 -0.00 0.00 44 1 -0.04 -0.03 0.05 -0.03 0.01 0.13 0.02 0.01 -0.04 45 1 -0.03 0.09 0.02 -0.15 -0.00 -0.02 0.01 -0.08 -0.02 46 1 0.17 0.17 -0.22 -0.03 -0.03 0.02 -0.07 -0.05 0.15 47 1 -0.15 0.19 -0.10 0.03 -0.03 0.05 0.06 -0.08 0.09 48 1 0.06 -0.25 -0.06 0.03 0.05 0.01 -0.02 0.20 0.04 115 116 117 A A A Frequencies -- 1539.0696 1552.0326 1590.8535 Red. masses -- 3.6191 3.4050 6.7224 Frc consts -- 5.0509 4.8324 10.0239 IR Inten -- 108.3725 25.2065 0.5343 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 2 9 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 3 9 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 4 8 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 5 7 -0.12 -0.07 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 6 7 -0.04 -0.10 0.07 0.00 0.00 -0.00 0.00 -0.00 0.00 7 7 -0.13 -0.11 0.03 0.00 0.00 0.00 -0.00 -0.00 -0.00 8 7 -0.01 0.00 -0.01 -0.02 0.01 -0.01 -0.07 0.03 -0.03 9 7 -0.00 0.00 -0.00 0.02 -0.01 0.02 0.00 -0.00 -0.00 10 6 0.11 0.20 -0.13 -0.00 -0.00 0.00 0.00 0.00 -0.00 11 6 0.23 0.18 -0.03 -0.00 -0.00 -0.00 0.00 0.00 0.00 12 6 0.01 0.00 0.01 0.00 -0.00 0.00 -0.00 0.00 0.00 13 6 0.01 0.00 0.00 -0.00 0.00 -0.01 0.00 -0.00 0.00 14 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 0.01 -0.01 15 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 16 6 0.01 -0.01 0.01 0.00 0.00 -0.01 0.06 -0.04 0.05 17 6 -0.00 0.00 0.00 -0.14 0.04 0.01 -0.08 0.02 0.02 18 6 0.01 -0.00 -0.00 0.22 -0.09 0.06 0.15 -0.04 -0.05 19 6 0.00 0.00 -0.00 0.01 -0.00 -0.00 -0.02 0.00 0.02 20 6 0.00 -0.00 -0.00 -0.13 0.09 -0.14 -0.25 0.07 0.27 21 6 0.00 -0.00 0.00 -0.00 -0.02 0.14 0.08 0.00 -0.21 22 6 -0.00 0.00 -0.00 0.15 -0.07 -0.03 -0.21 0.08 0.09 23 6 -0.00 -0.00 0.00 -0.13 0.07 -0.05 0.19 -0.05 -0.25 24 6 0.00 0.00 -0.00 0.03 -0.04 0.11 -0.06 -0.02 0.23 25 6 -0.00 0.00 0.00 0.07 -0.03 -0.02 0.21 -0.08 -0.11 26 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 27 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 28 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 29 6 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 30 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 31 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 32 1 -0.07 -0.42 0.38 0.00 0.00 -0.00 -0.00 -0.00 0.00 33 1 -0.36 -0.44 0.20 0.00 0.00 -0.00 -0.00 -0.00 0.00 34 1 -0.00 0.00 -0.00 0.04 -0.02 0.00 -0.00 0.00 -0.00 35 1 -0.00 -0.01 -0.02 0.01 0.01 -0.01 0.02 0.01 -0.08 36 1 -0.00 -0.00 0.00 0.12 -0.09 0.16 -0.03 -0.02 0.07 37 1 -0.00 0.00 -0.00 -0.21 0.17 -0.45 0.22 -0.14 0.17 38 1 0.00 -0.00 -0.00 -0.38 0.21 -0.12 0.27 -0.17 0.18 39 1 0.00 -0.00 0.01 -0.11 0.12 -0.35 -0.21 0.15 -0.23 40 1 0.01 -0.00 0.00 -0.28 0.16 -0.09 -0.24 0.16 -0.20 41 1 0.00 -0.00 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 42 1 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 43 1 0.00 -0.00 -0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 44 1 0.16 0.14 -0.11 -0.00 -0.00 0.00 0.00 0.00 -0.01 45 1 0.17 -0.02 0.02 -0.00 0.01 0.00 0.00 -0.01 -0.00 46 1 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 47 1 -0.00 0.00 0.01 -0.00 0.00 0.00 0.00 -0.00 0.01 48 1 0.00 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.02 0.00 118 119 120 A A A Frequencies -- 1621.7549 1642.0634 1659.6722 Red. masses -- 6.9746 5.6644 8.1595 Frc consts -- 10.8078 8.9988 13.2421 IR Inten -- 14.8890 167.7540 1.9448 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 -- 2315.0598 3045.3749 3092.2563 Red. masses -- 12.6811 1.0342 1.0841 Frc consts -- 40.0434 5.6510 6.1073 IR Inten -- 333.7731 29.3458 0.5945 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 2 9 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 3 9 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 4 8 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 5 7 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 6 7 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 7 7 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 8 7 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 9 7 -0.39 0.26 -0.35 -0.00 0.00 -0.00 -0.00 0.00 -0.00 10 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 11 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 12 6 0.00 0.00 0.00 -0.00 0.00 -0.00 0.01 -0.01 -0.01 13 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 14 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.06 0.05 -0.02 15 6 -0.00 -0.00 0.00 -0.01 -0.04 -0.03 0.02 -0.01 0.01 16 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 17 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 18 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 19 6 0.54 -0.35 0.48 0.00 -0.00 0.00 0.00 -0.00 0.00 20 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 21 6 0.01 -0.00 0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 22 6 -0.01 0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 23 6 -0.08 0.05 -0.07 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 24 6 -0.01 0.01 -0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 25 6 0.01 -0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 26 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 27 6 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 28 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 29 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 30 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 31 6 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 32 1 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 33 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 34 1 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 35 1 -0.00 0.00 -0.00 0.01 -0.01 0.00 0.73 -0.55 0.20 36 1 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 37 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 38 1 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 39 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 40 1 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 41 1 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 42 1 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 43 1 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 44 1 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.14 0.10 -0.05 45 1 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.04 0.13 46 1 0.00 -0.00 0.00 -0.44 0.32 -0.09 -0.16 0.12 -0.03 47 1 -0.00 -0.00 -0.00 0.51 0.31 -0.12 -0.11 -0.07 0.03 48 1 -0.00 0.00 -0.00 0.00 -0.17 0.54 0.01 0.02 -0.07 124 125 126 A A A Frequencies -- 3099.2543 3113.1368 3124.5540 Red. masses -- 1.0602 1.1023 1.1024 Frc consts -- 5.9999 6.2944 6.3413 IR Inten -- 14.1322 35.6737 25.1731 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 2 9 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 3 9 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 4 8 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 5 7 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 6 7 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 7 7 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 8 7 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 9 7 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 10 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 11 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 12 6 0.05 -0.02 -0.04 -0.00 0.00 0.00 -0.00 -0.00 0.00 13 6 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 14 6 0.01 -0.01 0.00 -0.01 0.00 -0.00 -0.02 0.01 -0.00 15 6 -0.01 0.00 -0.00 -0.06 -0.03 0.06 -0.06 0.04 -0.05 16 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 17 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 18 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 19 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 20 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 21 6 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 22 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 23 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 24 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 25 6 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 26 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 27 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 28 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 29 6 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 30 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 31 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 32 1 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 33 1 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 34 1 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 35 1 -0.15 0.12 -0.04 0.09 -0.07 0.02 0.19 -0.15 0.05 36 1 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 37 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 38 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 39 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 40 1 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 41 1 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 42 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 43 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 44 1 -0.55 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 -- 3152.0618 3191.3349 3195.3056 Red. masses -- 1.1073 1.0885 1.0903 Frc consts -- 6.4817 6.5317 6.5585 IR Inten -- 3.1668 6.2508 2.6083 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 2 9 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 3 9 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 4 8 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 5 7 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 6 7 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 7 7 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 8 7 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 9 7 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 10 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 11 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 12 6 -0.04 0.05 -0.07 -0.00 0.00 -0.00 0.00 -0.00 0.00 13 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 14 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 15 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 16 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 17 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 18 6 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 19 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 20 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 21 6 0.00 -0.00 -0.00 -0.06 0.02 0.03 0.01 -0.00 -0.00 22 6 0.00 -0.00 -0.00 0.01 0.00 -0.05 -0.00 -0.00 0.01 23 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 24 6 -0.00 0.00 0.00 -0.01 0.00 0.00 -0.07 0.03 0.03 25 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.01 0.00 -0.03 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 27 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 28 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 29 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 30 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 31 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 32 1 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 33 1 -0.01 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 34 1 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 35 1 0.02 -0.02 0.01 -0.00 0.00 0.00 -0.00 0.00 -0.00 36 1 0.00 0.00 -0.00 -0.02 -0.01 0.03 0.00 0.00 -0.00 37 1 -0.00 0.00 0.00 0.66 -0.27 -0.31 -0.07 0.03 0.03 38 1 -0.00 -0.00 0.00 -0.12 -0.05 0.59 0.02 0.01 -0.09 39 1 0.00 -0.00 -0.00 0.09 -0.04 -0.04 0.79 -0.32 -0.35 40 1 0.00 -0.00 0.00 -0.01 -0.00 0.04 -0.07 -0.03 0.34 41 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 42 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 43 1 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 44 1 0.53 -0.39 0.17 0.00 -0.00 0.00 -0.00 0.00 -0.00 45 1 -0.08 -0.21 0.69 -0.00 -0.00 0.00 0.00 0.00 -0.00 46 1 0.01 -0.01 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 47 1 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 48 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 130 131 132 A A A Frequencies -- 3201.7943 3205.5519 3213.5683 Red. masses -- 1.0897 1.0955 1.0964 Frc consts -- 6.5816 6.6321 6.6712 IR Inten -- 2.0996 6.8524 0.0998 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 2 9 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 3 9 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 4 8 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 5 7 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 6 7 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 7 7 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 8 7 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 9 7 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 11 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 12 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 13 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 14 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 15 6 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 16 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 17 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 18 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 19 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 20 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 21 6 -0.00 0.00 0.00 0.05 -0.02 -0.02 -0.00 0.00 -0.00 22 6 -0.00 -0.00 0.00 0.01 0.01 -0.07 0.00 -0.00 0.00 23 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 24 6 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 25 6 0.00 0.00 -0.00 0.00 0.00 -0.01 -0.00 -0.00 0.00 26 6 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 27 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 28 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 29 6 0.00 0.02 -0.05 0.00 0.00 -0.00 0.01 0.02 -0.07 30 6 0.05 -0.04 0.03 0.00 -0.00 0.00 -0.04 0.03 -0.02 31 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 32 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 33 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 34 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 35 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 36 1 -0.00 -0.00 0.00 0.02 0.01 -0.03 0.00 0.00 -0.00 37 1 0.00 -0.00 -0.00 -0.52 0.22 0.24 0.00 -0.00 -0.00 38 1 0.00 0.00 -0.00 -0.15 -0.07 0.76 0.00 0.00 -0.00 39 1 0.00 -0.00 -0.00 -0.01 0.00 0.00 0.00 -0.00 -0.00 40 1 -0.00 -0.00 0.00 -0.01 -0.01 0.08 0.00 0.00 -0.00 41 1 -0.02 0.02 -0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 42 1 -0.06 -0.16 0.58 -0.00 -0.00 0.00 -0.09 -0.21 0.76 43 1 -0.57 0.43 -0.33 -0.00 0.00 -0.00 0.44 -0.33 0.25 44 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 45 1 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 46 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 47 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 48 1 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 133 134 135 A A A Frequencies -- 3214.7285 3230.2353 3246.2679 Red. masses -- 1.0936 1.0911 1.0972 Frc consts -- 6.6588 6.7079 6.8122 IR Inten -- 1.4617 11.3710 3.6513 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 0.12 34 1 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 35 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 36 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 37 1 0.04 -0.02 -0.02 -0.00 0.00 0.00 -0.00 0.00 0.00 38 1 0.01 0.01 -0.06 -0.00 -0.00 0.00 -0.00 -0.00 0.00 39 1 -0.30 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 -- 3259.2154 3259.3832 3557.7020 Red. masses -- 1.0953 1.1005 1.0678 Frc consts -- 6.8552 6.8885 7.9630 IR Inten -- 7.0358 1.6865 833.3534 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 2 9 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 3 9 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 4 8 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 0.03 -0.05 5 7 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 6 7 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 7 7 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 8 7 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 9 7 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 10 6 -0.00 -0.00 -0.00 0.01 0.00 0.01 0.00 -0.00 0.00 11 6 0.00 -0.00 0.00 -0.05 0.03 -0.07 0.00 0.00 -0.00 12 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 13 6 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 14 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 15 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 16 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 17 6 0.05 0.01 -0.07 0.00 0.00 -0.00 -0.00 0.00 0.00 18 6 -0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 19 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 20 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 21 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 22 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 23 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 24 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 25 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 26 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 27 6 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 28 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 29 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 30 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 31 6 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 32 1 0.00 0.00 0.00 -0.14 -0.02 -0.07 -0.00 -0.00 -0.00 33 1 -0.01 0.00 -0.01 0.60 -0.32 0.71 0.00 0.00 0.00 34 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.15 -0.49 0.85 35 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 36 1 -0.50 -0.16 0.85 -0.01 -0.00 0.01 -0.00 0.00 0.00 37 1 -0.05 0.02 0.02 -0.00 0.00 0.00 -0.00 0.00 0.00 38 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 39 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 40 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 41 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 42 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 43 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 44 1 0.00 -0.00 0.00 0.01 -0.01 0.00 0.00 -0.00 -0.00 45 1 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 46 1 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 47 1 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 16 and mass 31.97207 Atom 2 has atomic number 9 and mass 18.99840 Atom 3 has atomic number 9 and mass 18.99840 Atom 4 has atomic number 8 and mass 15.99491 Atom 5 has atomic number 7 and mass 14.00307 Atom 6 has atomic number 7 and mass 14.00307 Atom 7 has atomic number 7 and mass 14.00307 Atom 8 has atomic number 7 and mass 14.00307 Atom 9 has atomic number 7 and mass 14.00307 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 6 and mass 12.00000 Atom 23 has atomic number 6 and mass 12.00000 Atom 24 has atomic number 6 and mass 12.00000 Atom 25 has atomic number 6 and mass 12.00000 Atom 26 has atomic number 6 and mass 12.00000 Atom 27 has atomic number 6 and mass 12.00000 Atom 28 has atomic number 6 and mass 12.00000 Atom 29 has atomic number 6 and mass 12.00000 Atom 30 has atomic number 6 and mass 12.00000 Atom 31 has atomic number 6 and mass 12.00000 Atom 32 has atomic number 1 and mass 1.00783 Atom 33 has atomic number 1 and mass 1.00783 Atom 34 has atomic number 1 and mass 1.00783 Atom 35 has atomic number 1 and mass 1.00783 Atom 36 has atomic number 1 and mass 1.00783 Atom 37 has atomic number 1 and mass 1.00783 Atom 38 has atomic number 1 and mass 1.00783 Atom 39 has atomic number 1 and mass 1.00783 Atom 40 has atomic number 1 and mass 1.00783 Atom 41 has atomic number 1 and mass 1.00783 Atom 42 has atomic number 1 and mass 1.00783 Atom 43 has atomic number 1 and mass 1.00783 Atom 44 has atomic number 1 and mass 1.00783 Atom 45 has atomic number 1 and mass 1.00783 Atom 46 has atomic number 1 and mass 1.00783 Atom 47 has atomic number 1 and mass 1.00783 Atom 48 has atomic number 1 and mass 1.00783 Molecular mass: 437.11219 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 7997.01320******************** X 0.07600 0.96947 -0.23314 Y -0.52028 0.23802 0.82015 Z 0.85061 0.05897 0.52249 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): 0.22568 0.07055 0.06484 Zero-point vibrational energy 933800.2 (Joules/Mol) 223.18360 (Kcal/Mol) Warning -- explicit consideration of 42 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 19.00 32.48 36.48 47.39 49.02 (Kelvin) 68.76 85.59 96.16 112.28 127.21 155.02 205.20 214.01 225.77 243.83 266.01 293.94 313.46 325.09 361.68 392.89 405.64 408.95 418.07 453.66 487.58 542.55 557.49 566.38 580.16 586.16 632.26 667.12 676.97 693.31 770.99 777.50 818.27 821.48 828.86 837.92 869.67 899.42 916.05 933.44 950.31 958.20 992.19 1006.16 1020.21 1059.65 1060.94 1085.98 1099.37 1112.44 1120.36 1130.65 1197.23 1218.02 1224.02 1245.65 1247.33 1258.50 1286.24 1307.95 1326.48 1342.85 1379.43 1399.07 1404.16 1414.26 1435.54 1445.61 1463.07 1482.81 1486.98 1519.86 1544.53 1577.75 1598.89 1615.80 1641.89 1644.76 1672.09 1682.46 1701.38 1725.27 1744.43 1756.10 1773.34 1779.18 1805.15 1817.63 1869.12 1881.01 1901.69 1907.94 1913.35 1927.20 1940.22 1980.50 1988.19 2001.96 2023.52 2054.44 2068.38 2089.62 2120.98 2138.53 2140.04 2144.48 2155.28 2165.87 2202.15 2214.38 2233.03 2288.88 2333.34 2362.56 2387.90 3330.85 4381.62 4449.07 4459.14 4479.11 4495.54 4535.11 4591.62 4597.33 4606.67 4612.07 4623.61 4625.28 4647.59 4670.66 4689.28 4689.53 5118.74 Zero-point correction= 0.355666 (Hartree/Particle) Thermal correction to Energy= 0.382331 Thermal correction to Enthalpy= 0.383275 Thermal correction to Gibbs Free Energy= 0.295070 Sum of electronic and zero-point Energies= -1795.471357 Sum of electronic and thermal Energies= -1795.444692 Sum of electronic and thermal Enthalpies= -1795.443747 Sum of electronic and thermal Free Energies= -1795.531953 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 239.916 102.172 185.644 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 44.115 Rotational 0.889 2.981 36.985 Vibrational 238.139 96.210 104.544 Vibration 1 0.593 1.987 7.459 Vibration 2 0.593 1.985 6.394 Vibration 3 0.593 1.985 6.163 Vibration 4 0.594 1.983 5.644 Vibration 5 0.594 1.983 5.577 Vibration 6 0.595 1.978 4.907 Vibration 7 0.597 1.974 4.474 Vibration 8 0.598 1.970 4.245 Vibration 9 0.599 1.964 3.940 Vibration 10 0.601 1.957 3.695 Vibration 11 0.606 1.943 3.309 Vibration 12 0.616 1.911 2.768 Vibration 13 0.618 1.904 2.688 Vibration 14 0.621 1.895 2.587 Vibration 15 0.625 1.880 2.441 Vibration 16 0.631 1.860 2.279 Vibration 17 0.640 1.834 2.094 Vibration 18 0.646 1.814 1.977 Vibration 19 0.650 1.801 1.911 Vibration 20 0.663 1.760 1.721 Vibration 21 0.676 1.723 1.577 Vibration 22 0.681 1.707 1.522 Vibration 23 0.683 1.703 1.508 Vibration 24 0.687 1.691 1.471 Vibration 25 0.703 1.644 1.334 Vibration 26 0.719 1.598 1.217 Vibration 27 0.748 1.519 1.051 Vibration 28 0.756 1.497 1.010 Vibration 29 0.761 1.484 0.986 Vibration 30 0.769 1.463 0.951 Vibration 31 0.772 1.454 0.936 Vibration 32 0.799 1.384 0.828 Vibration 33 0.821 1.331 0.755 Vibration 34 0.828 1.315 0.736 Vibration 35 0.838 1.290 0.705 Vibration 36 0.891 1.171 0.574 Vibration 37 0.895 1.161 0.564 Vibration 38 0.925 1.099 0.507 Vibration 39 0.927 1.094 0.502 Vibration 40 0.932 1.083 0.493 Vibration 41 0.939 1.069 0.481 Vibration 42 0.963 1.022 0.442 Q Log10(Q) Ln(Q) Total Bot 0.189411-135 -135.722595 -312.512823 Total V=0 0.744953D+28 27.872129 64.177948 Vib (Bot) 0.195210-151 -151.709497 -349.324026 Vib (Bot) 1 0.156911D+02 1.195654 2.753095 Vib (Bot) 2 0.917519D+01 0.962615 2.216504 Vib (Bot) 3 0.816805D+01 0.912119 2.100231 Vib (Bot) 4 0.628495D+01 0.798302 1.838157 Vib (Bot) 5 0.607596D+01 0.783615 1.804341 Vib (Bot) 6 0.432680D+01 0.636167 1.464829 Vib (Bot) 7 0.347141D+01 0.540506 1.244560 Vib (Bot) 8 0.308727D+01 0.489575 1.127288 Vib (Bot) 9 0.263986D+01 0.421581 0.970726 Vib (Bot) 10 0.232608D+01 0.366624 0.844183 Vib (Bot) 11 0.190179D+01 0.279162 0.642794 Vib (Bot) 12 0.142469D+01 0.153721 0.353957 Vib (Bot) 13 0.136371D+01 0.134723 0.310210 Vib (Bot) 14 0.128956D+01 0.110441 0.254300 Vib (Bot) 15 0.118935D+01 0.075309 0.173405 Vib (Bot) 16 0.108450D+01 0.035228 0.081115 Vib (Bot) 17 0.974396D+00 -0.011264 -0.025937 Vib (Bot) 18 0.908727D+00 -0.041567 -0.095711 Vib (Bot) 19 0.873219D+00 -0.058877 -0.135568 Vib (Bot) 20 0.775893D+00 -0.110198 -0.253741 Vib (Bot) 21 0.706611D+00 -0.150819 -0.347274 Vib (Bot) 22 0.681236D+00 -0.166703 -0.383847 Vib (Bot) 23 0.674897D+00 -0.170762 -0.393195 Vib (Bot) 24 0.657925D+00 -0.181823 -0.418664 Vib (Bot) 25 0.597846D+00 -0.223411 -0.514423 Vib (Bot) 26 0.548319D+00 -0.260967 -0.600898 Vib (Bot) 27 0.480444D+00 -0.318357 -0.733045 Vib (Bot) 28 0.464171D+00 -0.333322 -0.767501 Vib (Bot) 29 0.454866D+00 -0.342117 -0.787753 Vib (Bot) 30 0.440970D+00 -0.355591 -0.818780 Vib (Bot) 31 0.435107D+00 -0.361404 -0.832163 Vib (Bot) 32 0.393563D+00 -0.404986 -0.932515 Vib (Bot) 33 0.365711D+00 -0.436862 -1.005911 Vib (Bot) 34 0.358332D+00 -0.445715 -1.026296 Vib (Bot) 35 0.346518D+00 -0.460274 -1.059819 Vib (Bot) 36 0.296816D+00 -0.527512 -1.214642 Vib (Bot) 37 0.293079D+00 -0.533015 -1.227313 Vib (Bot) 38 0.270953D+00 -0.567106 -1.305811 Vib (Bot) 39 0.269301D+00 -0.569762 -1.311926 Vib (Bot) 40 0.265551D+00 -0.575853 -1.325950 Vib (Bot) 41 0.261028D+00 -0.583312 -1.343126 Vib (Bot) 42 0.245899D+00 -0.609242 -1.402833 Vib (V=0) 0.767761D+12 11.885226 27.366745 Vib (V=0) 1 0.161991D+02 1.209490 2.784954 Vib (V=0) 2 0.968881D+01 0.986270 2.270971 Vib (V=0) 3 0.868334D+01 0.938687 2.161407 Vib (V=0) 4 0.680480D+01 0.832816 1.917629 Vib (V=0) 5 0.659650D+01 0.819314 1.886540 Vib (V=0) 6 0.485560D+01 0.686243 1.580132 Vib (V=0) 7 0.400723D+01 0.602844 1.388100 Vib (V=0) 8 0.362750D+01 0.559607 1.288543 Vib (V=0) 9 0.318679D+01 0.503354 1.159015 Vib (V=0) 10 0.287921D+01 0.459273 1.057515 Vib (V=0) 11 0.246642D+01 0.392066 0.902766 Vib (V=0) 12 0.200988D+01 0.303171 0.698077 Vib (V=0) 13 0.195248D+01 0.290587 0.669102 Vib (V=0) 14 0.188310D+01 0.274873 0.632919 Vib (V=0) 15 0.179017D+01 0.252895 0.582313 Vib (V=0) 16 0.169421D+01 0.228967 0.527215 Vib (V=0) 17 0.159519D+01 0.202813 0.466995 Vib (V=0) 18 0.153720D+01 0.186730 0.429963 Vib (V=0) 19 0.150624D+01 0.177893 0.409614 Vib (V=0) 20 0.142304D+01 0.153218 0.352798 Vib (V=0) 21 0.136562D+01 0.135330 0.311609 Vib (V=0) 22 0.134503D+01 0.128733 0.296419 Vib (V=0) 23 0.133993D+01 0.127083 0.292619 Vib (V=0) 24 0.132636D+01 0.122660 0.282436 Vib (V=0) 25 0.127937D+01 0.106997 0.246369 Vib (V=0) 26 0.124206D+01 0.094143 0.216772 Vib (V=0) 27 0.119342D+01 0.076792 0.176820 Vib (V=0) 28 0.118224D+01 0.072707 0.167413 Vib (V=0) 29 0.117595D+01 0.070387 0.162073 Vib (V=0) 30 0.116667D+01 0.066949 0.154157 Vib (V=0) 31 0.116281D+01 0.065509 0.150840 Vib (V=0) 32 0.113631D+01 0.055497 0.127787 Vib (V=0) 33 0.111947D+01 0.049013 0.112857 Vib (V=0) 34 0.111514D+01 0.047331 0.108983 Vib (V=0) 35 0.110834D+01 0.044672 0.102862 Vib (V=0) 36 0.108146D+01 0.034012 0.078315 Vib (V=0) 37 0.107956D+01 0.033249 0.076558 Vib (V=0) 38 0.106870D+01 0.028854 0.066439 Vib (V=0) 39 0.106791D+01 0.028535 0.065704 Vib (V=0) 40 0.106614D+01 0.027815 0.064047 Vib (V=0) 41 0.106404D+01 0.026956 0.062069 Vib (V=0) 42 0.105720D+01 0.024155 0.055619 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.359206D+09 8.555343 19.699406 Rotational 0.270122D+08 7.431559 17.111798 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000003466 0.000002356 0.000004189 2 9 -0.000000590 0.000000842 0.000002161 3 9 -0.000011294 0.000003098 0.000006124 4 8 -0.000000889 0.000000903 0.000004735 5 7 0.000006322 0.000006989 0.000004814 6 7 0.000006638 -0.000007028 -0.000004748 7 7 0.000001362 0.000000767 -0.000016062 8 7 -0.000002031 -0.000002131 0.000003163 9 7 0.000007520 -0.000007057 0.000005531 10 6 -0.000012195 -0.000006825 0.000015131 11 6 0.000014049 0.000008717 -0.000001800 12 6 -0.000006189 -0.000005819 -0.000000036 13 6 0.000017808 0.000007087 -0.000006867 14 6 -0.000022901 -0.000008530 0.000002065 15 6 0.000005537 0.000004037 -0.000000621 16 6 0.000008660 0.000005954 -0.000003379 17 6 -0.000002119 -0.000000264 -0.000003844 18 6 0.000003205 0.000004762 -0.000002258 19 6 -0.000008941 0.000003042 -0.000012882 20 6 -0.000002455 -0.000000738 0.000002524 21 6 -0.000001881 0.000001924 0.000000270 22 6 0.000003451 -0.000003876 0.000005316 23 6 -0.000002055 -0.000000895 0.000001501 24 6 0.000005966 -0.000004059 -0.000003632 25 6 0.000001832 -0.000002450 -0.000001843 26 6 -0.000011494 0.000005607 0.000002068 27 6 -0.000005773 0.000005510 -0.000002707 28 6 0.000021021 -0.000009135 -0.000006642 29 6 -0.000013964 0.000005288 0.000005267 30 6 0.000002825 0.000001586 -0.000006726 31 6 0.000006332 -0.000004723 0.000008158 32 1 0.000001553 -0.000001361 -0.000002702 33 1 -0.000001492 -0.000001897 0.000003607 34 1 0.000002389 -0.000004166 0.000003360 35 1 0.000000222 -0.000000699 0.000001925 36 1 0.000001643 0.000001060 0.000001282 37 1 0.000002110 -0.000001298 -0.000001186 38 1 0.000000265 -0.000000593 -0.000002001 39 1 -0.000001837 -0.000001839 -0.000001756 40 1 -0.000001550 -0.000000176 -0.000001292 41 1 -0.000000069 -0.000001652 -0.000002470 42 1 -0.000001637 0.000001643 -0.000001087 43 1 0.000000725 0.000001768 0.000000684 44 1 0.000001406 -0.000000487 0.000002112 45 1 0.000001810 0.000000882 -0.000001484 46 1 -0.000004034 -0.000000522 -0.000000894 47 1 -0.000002665 0.000002168 0.000000883 48 1 -0.000003131 0.000002226 0.000002047 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022901 RMS 0.000005738 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000014160 RMS 0.000002738 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 --- 0.00176 0.00193 0.00214 0.00333 0.00449 Eigenvalues --- 0.00643 0.00830 0.00902 0.01448 0.01522 Eigenvalues --- 0.01547 0.01645 0.01736 0.01748 0.01804 Eigenvalues --- 0.01848 0.01983 0.02154 0.02273 0.02328 Eigenvalues --- 0.02349 0.02357 0.02375 0.02480 0.02592 Eigenvalues --- 0.02639 0.02763 0.02873 0.02937 0.03224 Eigenvalues --- 0.03587 0.03624 0.03804 0.04246 0.04303 Eigenvalues --- 0.04506 0.04547 0.04728 0.04896 0.05087 Eigenvalues --- 0.05260 0.05760 0.06096 0.06623 0.07231 Eigenvalues --- 0.07632 0.07774 0.08365 0.08480 0.09475 Eigenvalues --- 0.10307 0.10678 0.11048 0.11272 0.11508 Eigenvalues --- 0.11604 0.11820 0.11881 0.11933 0.12034 Eigenvalues --- 0.12718 0.13693 0.14667 0.15373 0.15850 Eigenvalues --- 0.16221 0.17300 0.17484 0.17672 0.17846 Eigenvalues --- 0.18018 0.18218 0.18536 0.19198 0.19299 Eigenvalues --- 0.19453 0.19498 0.19599 0.20741 0.21199 Eigenvalues --- 0.21805 0.22350 0.22582 0.23181 0.23404 Eigenvalues --- 0.25134 0.25794 0.26222 0.26285 0.27019 Eigenvalues --- 0.28728 0.28991 0.29597 0.30789 0.32571 Eigenvalues --- 0.32715 0.33293 0.33617 0.33690 0.33855 Eigenvalues --- 0.34373 0.34541 0.34617 0.35086 0.35604 Eigenvalues --- 0.35967 0.36037 0.36209 0.36290 0.36365 Eigenvalues --- 0.36603 0.36788 0.36904 0.37091 0.37370 Eigenvalues --- 0.37520 0.37566 0.38094 0.38557 0.41074 Eigenvalues --- 0.41567 0.42307 0.42598 0.44308 0.45139 Eigenvalues --- 0.45644 0.45736 0.45903 0.46663 0.47266 Eigenvalues --- 0.47514 0.48172 0.50587 0.50705 0.51775 Eigenvalues --- 0.55894 0.59214 1.21010 Angle between quadratic step and forces= 67.31 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00015850 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 3.30503 0.00000 0.00000 0.00002 0.00002 3.30505 R2 3.25839 -0.00000 0.00000 -0.00001 -0.00001 3.25838 R3 2.58372 0.00000 0.00000 0.00000 0.00000 2.58372 R4 2.57337 -0.00001 0.00000 -0.00005 -0.00005 2.57332 R5 2.67911 0.00001 0.00000 -0.00001 -0.00001 2.67911 R6 1.84494 0.00000 0.00000 0.00001 0.00001 1.84495 R7 2.57117 -0.00000 0.00000 -0.00001 -0.00001 2.57116 R8 2.54831 0.00001 0.00000 0.00001 0.00001 2.54833 R9 2.75291 0.00001 0.00000 0.00002 0.00002 2.75294 R10 2.49764 -0.00001 0.00000 -0.00002 -0.00002 2.49762 R11 2.57372 0.00001 0.00000 0.00003 0.00003 2.57376 R12 2.50289 -0.00001 0.00000 -0.00002 -0.00002 2.50287 R13 2.46260 0.00000 0.00000 -0.00000 -0.00000 2.46260 R14 2.61644 -0.00000 0.00000 -0.00001 -0.00001 2.61643 R15 2.18618 0.00001 0.00000 0.00001 0.00001 2.18619 R16 2.04012 -0.00000 0.00000 -0.00000 -0.00000 2.04012 R17 2.03826 -0.00000 0.00000 -0.00000 -0.00000 2.03826 R18 2.95205 -0.00000 0.00000 -0.00001 -0.00001 2.95204 R19 2.05800 -0.00000 0.00000 -0.00000 -0.00000 2.05800 R20 2.05677 -0.00000 0.00000 -0.00001 -0.00001 2.05677 R21 2.97693 0.00001 0.00000 0.00009 0.00009 2.97702 R22 2.89673 -0.00000 0.00000 -0.00002 -0.00002 2.89672 R23 2.91476 -0.00000 0.00000 -0.00002 -0.00002 2.91474 R24 2.85501 -0.00000 0.00000 -0.00002 -0.00002 2.85499 R25 2.06107 -0.00000 0.00000 -0.00001 -0.00001 2.06107 R26 2.06160 -0.00000 0.00000 -0.00000 -0.00000 2.06159 R27 2.06298 0.00000 0.00000 0.00000 0.00000 2.06298 R28 2.06179 -0.00000 0.00000 -0.00000 -0.00000 2.06178 R29 2.59125 0.00000 0.00000 0.00000 0.00000 2.59125 R30 2.03713 -0.00000 0.00000 0.00000 0.00000 2.03713 R31 2.78417 0.00000 0.00000 0.00001 0.00001 2.78418 R32 2.69903 -0.00000 0.00000 -0.00001 -0.00001 2.69903 R33 2.65553 0.00000 0.00000 -0.00000 -0.00000 2.65553 R34 2.65363 0.00000 0.00000 0.00001 0.00001 2.65363 R35 2.61848 0.00000 0.00000 0.00001 0.00001 2.61849 R36 2.04575 -0.00000 0.00000 -0.00000 -0.00000 2.04575 R37 2.65354 0.00000 0.00000 -0.00000 -0.00000 2.65354 R38 2.04588 -0.00000 0.00000 -0.00000 -0.00000 2.04588 R39 2.65050 0.00000 0.00000 0.00001 0.00001 2.65051 R40 2.62168 0.00000 0.00000 0.00000 0.00000 2.62168 R41 2.04619 -0.00000 0.00000 -0.00000 -0.00000 2.04619 R42 2.04371 0.00000 0.00000 0.00000 0.00000 2.04371 R43 2.64333 0.00000 0.00000 0.00001 0.00001 2.64334 R44 2.63837 -0.00001 0.00000 -0.00002 -0.00002 2.63835 R45 2.61561 -0.00000 0.00000 -0.00000 -0.00000 2.61561 R46 2.04136 0.00000 0.00000 0.00000 0.00000 2.04137 R47 2.61539 0.00001 0.00000 0.00003 0.00003 2.61542 R48 2.63107 -0.00001 0.00000 -0.00002 -0.00002 2.63104 R49 2.04494 0.00000 0.00000 0.00001 0.00001 2.04494 R50 2.61630 0.00000 0.00000 0.00002 0.00002 2.61632 R51 2.04553 -0.00000 0.00000 -0.00000 -0.00000 2.04553 A1 1.55963 -0.00000 0.00000 -0.00001 -0.00001 1.55963 A2 1.87237 0.00001 0.00000 0.00004 0.00004 1.87241 A3 1.90610 0.00000 0.00000 0.00000 0.00000 1.90610 A4 2.11752 -0.00001 0.00000 -0.00003 -0.00003 2.11749 A5 2.25953 0.00000 0.00000 0.00003 0.00003 2.25956 A6 1.79548 -0.00000 0.00000 -0.00000 -0.00000 1.79548 A7 1.79329 -0.00001 0.00000 -0.00002 -0.00002 1.79328 A8 1.96683 -0.00000 0.00000 0.00000 0.00000 1.96683 A9 2.00193 0.00001 0.00000 0.00001 0.00001 2.00194 A10 2.12605 -0.00000 0.00000 0.00002 0.00002 2.12607 A11 2.15518 -0.00000 0.00000 -0.00003 -0.00003 2.15515 A12 1.92796 0.00000 0.00000 0.00001 0.00001 1.92797 A13 2.15057 -0.00000 0.00000 -0.00005 -0.00005 2.15052 A14 2.20459 0.00000 0.00000 0.00004 0.00004 2.20463 A15 1.98763 -0.00000 0.00000 -0.00000 -0.00000 1.98763 A16 1.89039 0.00000 0.00000 0.00002 0.00002 1.89041 A17 1.85592 -0.00000 0.00000 -0.00003 -0.00003 1.85589 A18 1.92824 0.00000 0.00000 0.00001 0.00001 1.92825 A19 1.90780 0.00000 0.00000 0.00000 0.00000 1.90781 A20 1.89038 -0.00000 0.00000 -0.00000 -0.00000 1.89037 A21 1.91388 -0.00000 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0.00490 D84 3.13922 0.00000 0.00000 0.00000 0.00000 3.13923 D85 0.00388 -0.00000 0.00000 0.00000 0.00000 0.00388 D86 3.13909 0.00000 0.00000 -0.00000 -0.00000 3.13908 D87 -3.12649 -0.00000 0.00000 -0.00001 -0.00001 -3.12650 D88 0.00872 -0.00000 0.00000 -0.00001 -0.00001 0.00871 D89 3.14020 -0.00000 0.00000 -0.00001 -0.00001 3.14019 D90 0.00027 -0.00000 0.00000 -0.00000 -0.00000 0.00026 D91 0.00498 -0.00000 0.00000 -0.00001 -0.00001 0.00497 D92 -3.13495 -0.00000 0.00000 -0.00000 -0.00000 -3.13495 D93 3.14151 0.00000 0.00000 0.00001 0.00001 3.14152 D94 0.00219 0.00000 0.00000 0.00002 0.00002 0.00221 D95 -0.00175 0.00000 0.00000 0.00001 0.00001 -0.00174 D96 -3.14107 0.00000 0.00000 0.00001 0.00001 -3.14106 D97 -0.00089 -0.00000 0.00000 -0.00001 -0.00001 -0.00089 D98 -3.13521 -0.00000 0.00000 -0.00001 -0.00001 -3.13522 D99 3.13843 -0.00000 0.00000 -0.00001 -0.00001 3.13842 D100 0.00411 -0.00000 0.00000 -0.00001 -0.00001 0.00409 D101 -3.13328 0.00000 0.00000 0.00002 0.00002 -3.13327 D102 0.01088 0.00000 0.00000 0.00004 0.00004 0.01092 D103 -0.00068 0.00000 0.00000 0.00000 0.00000 -0.00068 D104 -3.13970 0.00000 0.00000 0.00002 0.00002 -3.13968 D105 -0.00634 -0.00000 0.00000 -0.00002 -0.00002 -0.00636 D106 3.13466 0.00000 0.00000 -0.00001 -0.00001 3.13465 D107 -3.13867 -0.00000 0.00000 -0.00000 -0.00000 -3.13867 D108 0.00233 0.00000 0.00000 0.00001 0.00001 0.00234 D109 3.14060 -0.00000 0.00000 -0.00000 -0.00000 3.14060 D110 -0.00117 -0.00000 0.00000 -0.00001 -0.00001 -0.00118 D111 -0.00358 -0.00000 0.00000 -0.00003 -0.00003 -0.00360 D112 3.13784 -0.00000 0.00000 -0.00003 -0.00003 3.13781 D113 -3.14035 0.00000 0.00000 0.00000 0.00000 -3.14034 D114 0.00115 -0.00000 0.00000 -0.00000 -0.00000 0.00114 D115 0.00142 0.00000 0.00000 0.00001 0.00001 0.00143 D116 -3.14027 0.00000 0.00000 0.00000 0.00000 -3.14027 D117 0.00018 -0.00000 0.00000 -0.00000 -0.00000 0.00018 D118 -3.14091 -0.00000 0.00000 -0.00001 -0.00001 -3.14092 D119 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14131 D120 0.00078 -0.00000 0.00000 -0.00000 -0.00000 0.00078 D121 3.13890 0.00000 0.00000 0.00000 0.00000 3.13891 D122 -0.00211 -0.00000 0.00000 -0.00000 -0.00000 -0.00211 D123 -0.00318 0.00000 0.00000 0.00001 0.00001 -0.00317 D124 3.13900 -0.00000 0.00000 0.00000 0.00000 3.13900 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000813 0.001800 YES RMS Displacement 0.000159 0.001200 YES Predicted change in Energy=-5.515495D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,16) 1.7489 -DE/DX = 0.0 ! ! R2 R(1,17) 1.7243 -DE/DX = 0.0 ! ! R3 R(2,31) 1.3672 -DE/DX = 0.0 ! ! R4 R(3,28) 1.3618 -DE/DX = 0.0 ! ! R5 R(4,13) 1.4177 -DE/DX = 0.0 ! ! R6 R(4,34) 0.9763 -DE/DX = 0.0 ! ! R7 R(5,6) 1.3606 -DE/DX = 0.0 ! ! R8 R(5,11) 1.3485 -DE/DX = 0.0 ! ! R9 R(5,12) 1.4568 -DE/DX = 0.0 ! ! R10 R(6,10) 1.3217 -DE/DX = 0.0 ! ! R11 R(7,10) 1.362 -DE/DX = 0.0 ! ! R12 R(7,11) 1.3245 -DE/DX = 0.0 ! ! R13 R(8,16) 1.3032 -DE/DX = 0.0 ! ! R14 R(8,18) 1.3846 -DE/DX = 0.0 ! ! R15 R(9,19) 1.1569 -DE/DX = 0.0 ! ! R16 R(10,32) 1.0796 -DE/DX = 0.0 ! ! R17 R(11,33) 1.0786 -DE/DX = 0.0 ! ! R18 R(12,13) 1.5622 -DE/DX = 0.0 ! ! R19 R(12,44) 1.089 -DE/DX = 0.0 ! ! R20 R(12,45) 1.0884 -DE/DX = 0.0 ! ! R21 R(13,14) 1.5753 -DE/DX = 0.0 ! ! R22 R(13,26) 1.5329 -DE/DX = 0.0 ! ! R23 R(14,15) 1.5424 -DE/DX = 0.0 ! ! R24 R(14,16) 1.5108 -DE/DX = 0.0 ! ! R25 R(14,35) 1.0907 -DE/DX = 0.0 ! ! R26 R(15,46) 1.0909 -DE/DX = 0.0 ! ! R27 R(15,47) 1.0917 -DE/DX = 0.0 ! ! R28 R(15,48) 1.0911 -DE/DX = 0.0 ! ! R29 R(17,18) 1.3712 -DE/DX = 0.0 ! ! R30 R(17,36) 1.078 -DE/DX = 0.0 ! ! R31 R(18,20) 1.4733 -DE/DX = 0.0 ! ! R32 R(19,23) 1.4283 -DE/DX = 0.0 ! ! R33 R(20,21) 1.4052 -DE/DX = 0.0 ! ! R34 R(20,25) 1.4042 -DE/DX = 0.0 ! ! R35 R(21,22) 1.3856 -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) 89.3603 -DE/DX = 0.0 ! ! A2 A(13,4,34) 107.2788 -DE/DX = 0.0 ! ! A3 A(6,5,11) 109.2112 -DE/DX = 0.0 ! ! A4 A(6,5,12) 121.3251 -DE/DX = 0.0 ! ! A5 A(11,5,12) 129.4617 -DE/DX = 0.0 ! ! A6 A(5,6,10) 102.8736 -DE/DX = 0.0 ! ! A7 A(10,7,11) 102.7482 -DE/DX = 0.0 ! ! A8 A(16,8,18) 112.6909 -DE/DX = 0.0 ! ! A9 A(6,10,7) 114.7022 -DE/DX = 0.0 ! ! A10 A(6,10,32) 121.8137 -DE/DX = 0.0 ! ! A11 A(7,10,32) 123.4827 -DE/DX = 0.0 ! ! A12 A(5,11,7) 110.4642 -DE/DX = 0.0 ! ! A13 A(5,11,33) 123.2187 -DE/DX = 0.0 ! ! A14 A(7,11,33) 126.3137 -DE/DX = 0.0 ! ! A15 A(5,12,13) 113.883 -DE/DX = 0.0 ! ! A16 A(5,12,44) 108.3113 -DE/DX = 0.0 ! ! A17 A(5,12,45) 106.3365 -DE/DX = 0.0 ! ! A18 A(13,12,44) 110.4798 -DE/DX = 0.0 ! ! A19 A(13,12,45) 109.309 -DE/DX = 0.0 ! ! A20 A(44,12,45) 108.3107 -DE/DX = 0.0 ! ! A21 A(4,13,12) 109.6574 -DE/DX = 0.0 ! ! A22 A(4,13,14) 110.2486 -DE/DX = 0.0 ! ! A23 A(4,13,26) 106.9927 -DE/DX = 0.0 ! ! A24 A(12,13,14) 108.8517 -DE/DX = 0.0 ! ! A25 A(12,13,26) 110.3128 -DE/DX = 0.0 ! ! A26 A(14,13,26) 110.7644 -DE/DX = 0.0 ! ! A27 A(13,14,15) 112.3319 -DE/DX = 0.0 ! ! A28 A(13,14,16) 110.8633 -DE/DX = 0.0 ! ! A29 A(13,14,35) 107.6345 -DE/DX = 0.0 ! ! A30 A(15,14,16) 109.6178 -DE/DX = 0.0 ! ! A31 A(15,14,35) 108.4154 -DE/DX = 0.0 ! ! A32 A(16,14,35) 107.826 -DE/DX = 0.0 ! ! A33 A(14,15,46) 110.9293 -DE/DX = 0.0 ! ! A34 A(14,15,47) 109.883 -DE/DX = 0.0 ! ! A35 A(14,15,48) 110.7711 -DE/DX = 0.0 ! ! A36 A(46,15,47) 108.4205 -DE/DX = 0.0 ! ! A37 A(46,15,48) 108.6659 -DE/DX = 0.0 ! ! A38 A(47,15,48) 108.09 -DE/DX = 0.0 ! ! A39 A(1,16,8) 113.4333 -DE/DX = 0.0 ! ! A40 A(1,16,14) 122.4383 -DE/DX = 0.0 ! ! A41 A(8,16,14) 124.1127 -DE/DX = 0.0 ! ! A42 A(1,17,18) 110.6651 -DE/DX = 0.0 ! ! A43 A(1,17,36) 120.2815 -DE/DX = 0.0 ! ! A44 A(18,17,36) 129.0471 -DE/DX = 0.0 ! ! A45 A(8,18,17) 113.848 -DE/DX = 0.0 ! ! A46 A(8,18,20) 119.755 -DE/DX = 0.0 ! ! A47 A(17,18,20) 126.3919 -DE/DX = 0.0 ! ! A48 A(18,20,21) 121.2152 -DE/DX = 0.0 ! ! A49 A(18,20,25) 120.2267 -DE/DX = 0.0 ! ! A50 A(21,20,25) 118.5578 -DE/DX = 0.0 ! ! A51 A(20,21,22) 120.9852 -DE/DX = 0.0 ! ! A52 A(20,21,37) 120.3568 -DE/DX = 0.0 ! ! A53 A(22,21,37) 118.6548 -DE/DX = 0.0 ! ! A54 A(21,22,23) 119.8764 -DE/DX = 0.0 ! ! A55 A(21,22,38) 120.1418 -DE/DX = 0.0 ! ! A56 A(23,22,38) 119.9808 -DE/DX = 0.0 ! ! A57 A(19,23,22) 120.0925 -DE/DX = 0.0 ! ! A58 A(19,23,24) 120.1722 -DE/DX = 0.0 ! ! A59 A(22,23,24) 119.7353 -DE/DX = 0.0 ! ! A60 A(23,24,25) 119.8806 -DE/DX = 0.0 ! ! A61 A(23,24,39) 119.9708 -DE/DX = 0.0 ! ! A62 A(25,24,39) 120.1484 -DE/DX = 0.0 ! ! A63 A(20,25,24) 120.9637 -DE/DX = 0.0 ! ! A64 A(20,25,40) 119.4951 -DE/DX = 0.0 ! ! A65 A(24,25,40) 119.5399 -DE/DX = 0.0 ! ! A66 A(13,26,27) 120.366 -DE/DX = 0.0 ! ! A67 A(13,26,31) 123.1357 -DE/DX = 0.0 ! ! A68 A(27,26,31) 116.4961 -DE/DX = 0.0 ! ! A69 A(26,27,28) 119.9082 -DE/DX = 0.0 ! ! A70 A(26,27,41) 119.7994 -DE/DX = 0.0 ! ! A71 A(28,27,41) 120.2923 -DE/DX = 0.0 ! ! A72 A(3,28,27) 118.2673 -DE/DX = 0.0 ! ! A73 A(3,28,29) 118.6786 -DE/DX = 0.0 ! ! A74 A(27,28,29) 123.0541 -DE/DX = 0.0 ! ! A75 A(28,29,30) 117.7372 -DE/DX = 0.0 ! ! A76 A(28,29,42) 120.7939 -DE/DX = 0.0 ! ! A77 A(30,29,42) 121.4689 -DE/DX = 0.0 ! ! A78 A(29,30,31) 119.2161 -DE/DX = 0.0 ! ! A79 A(29,30,43) 121.2791 -DE/DX = 0.0 ! ! A80 A(31,30,43) 119.5048 -DE/DX = 0.0 ! ! A81 A(2,31,26) 119.3024 -DE/DX = 0.0 ! ! A82 A(2,31,30) 117.1095 -DE/DX = 0.0 ! ! A83 A(26,31,30) 123.5881 -DE/DX = 0.0 ! ! A84 L(9,19,23,38,-1) 179.9878 -DE/DX = 0.0 ! ! A85 L(9,19,23,38,-2) 180.0251 -DE/DX = 0.0 ! ! D1 D(17,1,16,8) -0.0594 -DE/DX = 0.0 ! ! D2 D(17,1,16,14) 178.5491 -DE/DX = 0.0 ! ! D3 D(16,1,17,18) 0.3372 -DE/DX = 0.0 ! ! D4 D(16,1,17,36) -178.8268 -DE/DX = 0.0 ! ! D5 D(34,4,13,12) 75.919 -DE/DX = 0.0 ! ! D6 D(34,4,13,14) -43.9151 -DE/DX = 0.0 ! ! D7 D(34,4,13,26) -164.4365 -DE/DX = 0.0 ! ! D8 D(11,5,6,10) -0.2374 -DE/DX = 0.0 ! ! D9 D(12,5,6,10) -179.7644 -DE/DX = 0.0 ! ! D10 D(6,5,11,7) 0.2303 -DE/DX = 0.0 ! ! D11 D(6,5,11,33) -179.1421 -DE/DX = 0.0 ! ! D12 D(12,5,11,7) 179.7069 -DE/DX = 0.0 ! ! D13 D(12,5,11,33) 0.3345 -DE/DX = 0.0 ! ! D14 D(6,5,12,13) -92.3922 -DE/DX = 0.0 ! ! D15 D(6,5,12,44) 144.2693 -DE/DX = 0.0 ! ! D16 D(6,5,12,45) 28.0472 -DE/DX = 0.0 ! ! D17 D(11,5,12,13) 88.1863 -DE/DX = 0.0 ! ! D18 D(11,5,12,44) -35.1521 -DE/DX = 0.0 ! ! D19 D(11,5,12,45) -151.3742 -DE/DX = 0.0 ! ! D20 D(5,6,10,7) 0.1757 -DE/DX = 0.0 ! ! D21 D(5,6,10,32) 179.7588 -DE/DX = 0.0 ! ! D22 D(11,7,10,6) -0.0438 -DE/DX = 0.0 ! ! D23 D(11,7,10,32) -179.619 -DE/DX = 0.0 ! ! D24 D(10,7,11,5) -0.1141 -DE/DX = 0.0 ! ! D25 D(10,7,11,33) 179.2343 -DE/DX = 0.0 ! ! D26 D(18,8,16,1) -0.2367 -DE/DX = 0.0 ! ! D27 D(18,8,16,14) -178.8182 -DE/DX = 0.0 ! ! D28 D(16,8,18,17) 0.5105 -DE/DX = 0.0 ! ! D29 D(16,8,18,20) 179.7407 -DE/DX = 0.0 ! ! D30 D(5,12,13,4) 54.9745 -DE/DX = 0.0 ! ! D31 D(5,12,13,14) 175.6589 -DE/DX = 0.0 ! ! D32 D(5,12,13,26) -62.6156 -DE/DX = 0.0 ! ! D33 D(44,12,13,4) 177.1257 -DE/DX = 0.0 ! ! D34 D(44,12,13,14) -62.1899 -DE/DX = 0.0 ! ! D35 D(44,12,13,26) 59.5356 -DE/DX = 0.0 ! ! D36 D(45,12,13,4) -63.7823 -DE/DX = 0.0 ! ! D37 D(45,12,13,14) 56.9021 -DE/DX = 0.0 ! ! D38 D(45,12,13,26) 178.6276 -DE/DX = 0.0 ! ! D39 D(4,13,14,15) -62.6415 -DE/DX = 0.0 ! ! D40 D(4,13,14,16) 60.3829 -DE/DX = 0.0 ! ! D41 D(4,13,14,35) 178.0877 -DE/DX = 0.0 ! ! D42 D(12,13,14,15) 177.0385 -DE/DX = 0.0 ! ! D43 D(12,13,14,16) -59.9371 -DE/DX = 0.0 ! ! D44 D(12,13,14,35) 57.7677 -DE/DX = 0.0 ! ! D45 D(26,13,14,15) 55.5881 -DE/DX = 0.0 ! ! D46 D(26,13,14,16) 178.6125 -DE/DX = 0.0 ! ! D47 D(26,13,14,35) -63.6827 -DE/DX = 0.0 ! ! D48 D(4,13,26,27) -0.9375 -DE/DX = 0.0 ! ! D49 D(4,13,26,31) 179.6128 -DE/DX = 0.0 ! ! D50 D(12,13,26,27) 118.2845 -DE/DX = 0.0 ! ! D51 D(12,13,26,31) -61.1651 -DE/DX = 0.0 ! ! D52 D(14,13,26,27) -121.1295 -DE/DX = 0.0 ! ! D53 D(14,13,26,31) 59.4209 -DE/DX = 0.0 ! ! D54 D(13,14,15,46) 59.2569 -DE/DX = 0.0 ! ! D55 D(13,14,15,47) 179.1293 -DE/DX = 0.0 ! ! D56 D(13,14,15,48) -61.5091 -DE/DX = 0.0 ! ! D57 D(16,14,15,46) -64.4648 -DE/DX = 0.0 ! ! D58 D(16,14,15,47) 55.4076 -DE/DX = 0.0 ! ! D59 D(16,14,15,48) 174.7692 -DE/DX = 0.0 ! ! D60 D(35,14,15,46) 178.07 -DE/DX = 0.0 ! ! D61 D(35,14,15,47) -62.0576 -DE/DX = 0.0 ! ! D62 D(35,14,15,48) 57.304 -DE/DX = 0.0 ! ! D63 D(13,14,16,1) 133.095 -DE/DX = 0.0 ! ! D64 D(13,14,16,8) -48.4471 -DE/DX = 0.0 ! ! D65 D(15,14,16,1) -102.3262 -DE/DX = 0.0 ! ! D66 D(15,14,16,8) 76.1317 -DE/DX = 0.0 ! ! D67 D(35,14,16,1) 15.5071 -DE/DX = 0.0 ! ! D68 D(35,14,16,8) -166.035 -DE/DX = 0.0 ! ! D69 D(1,17,18,8) -0.544 -DE/DX = 0.0 ! ! D70 D(1,17,18,20) -179.7138 -DE/DX = 0.0 ! ! D71 D(36,17,18,8) 178.5264 -DE/DX = 0.0 ! ! D72 D(36,17,18,20) -0.6433 -DE/DX = 0.0 ! ! D73 D(8,18,20,21) 168.642 -DE/DX = 0.0 ! ! D74 D(8,18,20,25) -11.545 -DE/DX = 0.0 ! ! D75 D(17,18,20,21) -12.2327 -DE/DX = 0.0 ! ! D76 D(17,18,20,25) 167.5803 -DE/DX = 0.0 ! ! D77 D(18,20,21,22) 179.4489 -DE/DX = 0.0 ! ! D78 D(18,20,21,37) -1.2051 -DE/DX = 0.0 ! ! D79 D(25,20,21,22) -0.3671 -DE/DX = 0.0 ! ! D80 D(25,20,21,37) 178.9789 -DE/DX = 0.0 ! ! D81 D(18,20,25,24) -179.5372 -DE/DX = 0.0 ! ! D82 D(18,20,25,40) 0.0464 -DE/DX = 0.0 ! ! D83 D(21,20,25,24) 0.2807 -DE/DX = 0.0 ! ! D84 D(21,20,25,40) 179.8643 -DE/DX = 0.0 ! ! D85 D(20,21,22,23) 0.222 -DE/DX = 0.0 ! ! D86 D(20,21,22,38) 179.8564 -DE/DX = 0.0 ! ! D87 D(37,21,22,23) -179.1348 -DE/DX = 0.0 ! ! D88 D(37,21,22,38) 0.4995 -DE/DX = 0.0 ! ! D89 D(21,22,23,19) 179.9201 -DE/DX = 0.0 ! ! D90 D(21,22,23,24) 0.0154 -DE/DX = 0.0 ! ! D91 D(38,22,23,19) 0.2852 -DE/DX = 0.0 ! ! D92 D(38,22,23,24) -179.6195 -DE/DX = 0.0 ! ! D93 D(19,23,24,25) 179.995 -DE/DX = 0.0 ! ! D94 D(19,23,24,39) 0.1253 -DE/DX = 0.0 ! ! D95 D(22,23,24,25) -0.1003 -DE/DX = 0.0 ! ! D96 D(22,23,24,39) -179.97 -DE/DX = 0.0 ! ! D97 D(23,24,25,20) -0.0509 -DE/DX = 0.0 ! ! D98 D(23,24,25,40) -179.6343 -DE/DX = 0.0 ! ! D99 D(39,24,25,20) 179.8186 -DE/DX = 0.0 ! ! D100 D(39,24,25,40) 0.2352 -DE/DX = 0.0 ! ! D101 D(13,26,27,28) -179.524 -DE/DX = 0.0 ! ! D102 D(13,26,27,41) 0.6234 -DE/DX = 0.0 ! ! D103 D(31,26,27,28) -0.039 -DE/DX = 0.0 ! ! D104 D(31,26,27,41) -179.8916 -DE/DX = 0.0 ! ! D105 D(13,26,31,2) -0.3633 -DE/DX = 0.0 ! ! D106 D(13,26,31,30) 179.6029 -DE/DX = 0.0 ! ! D107 D(27,26,31,2) -179.8326 -DE/DX = 0.0 ! ! D108 D(27,26,31,30) 0.1335 -DE/DX = 0.0 ! ! D109 D(26,27,28,3) 179.9432 -DE/DX = 0.0 ! ! D110 D(26,27,28,29) -0.0669 -DE/DX = 0.0 ! ! D111 D(41,27,28,3) -0.2049 -DE/DX = 0.0 ! ! D112 D(41,27,28,29) 179.785 -DE/DX = 0.0 ! ! D113 D(3,28,29,30) -179.9287 -DE/DX = 0.0 ! ! D114 D(3,28,29,42) 0.0657 -DE/DX = 0.0 ! ! D115 D(27,28,29,30) 0.0815 -DE/DX = 0.0 ! ! D116 D(27,28,29,42) -179.9242 -DE/DX = 0.0 ! ! D117 D(28,29,30,31) 0.0105 -DE/DX = 0.0 ! ! D118 D(28,29,30,43) -179.9611 -DE/DX = 0.0 ! ! D119 D(42,29,30,31) -179.9839 -DE/DX = 0.0 ! ! D120 D(42,29,30,43) 0.0446 -DE/DX = 0.0 ! ! D121 D(29,30,31,2) 179.846 -DE/DX = 0.0 ! ! D122 D(29,30,31,26) -0.1208 -DE/DX = 0.0 ! ! D123 D(43,30,31,2) -0.182 -DE/DX = 0.0 ! ! D124 D(43,30,31,26) 179.8512 -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 0.503100D+01 0.127875D+02 0.426546D+02 x -0.486228D+01 -0.123587D+02 -0.412242D+02 y 0.390103D+00 0.991542D+00 0.330743D+01 z -0.123167D+01 -0.313059D+01 -0.104425D+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 0.434405D+03 0.643721D+02 0.716237D+02 aniso 0.262164D+03 0.388487D+02 0.432250D+02 xx 0.471645D+03 0.698906D+02 0.777638D+02 yx -0.723661D+02 -0.107236D+02 -0.119316D+02 yy 0.340362D+03 0.504365D+02 0.561182D+02 zx 0.479920D+02 0.711168D+01 0.791282D+01 zy -0.929585D+02 -0.137750D+02 -0.153268D+02 zz 0.491207D+03 0.727893D+02 0.809890D+02 ---------------------------------------------------------------------- Dipole orientation: 16 -12.82349189 -15.85232671 3.41341602 9 -4.68792380 -20.48982997 3.95724736 9 2.29652657 -17.70156046 -3.05393560 8 -6.72546744 -16.68168733 -2.87162451 7 -7.41586441 -22.12112811 -2.70678414 7 -8.56670641 -22.01493297 -5.00356531 7 -5.54968414 -25.03693555 -4.99450824 7 -11.30072985 -14.77228090 -1.05600483 7 -19.61898499 -9.74880182 -11.74271244 6 -7.38203165 -23.78930704 -6.30216488 6 -5.63027576 -23.93880961 -2.74682394 6 -8.16649120 -20.45085307 -0.65123966 6 -6.60617358 -17.94861694 -0.51401729 6 -7.73391702 -16.22859205 1.63815281 6 -6.21513834 -13.76705288 1.99867785 6 -10.46794716 -15.59922278 1.10895385 6 -15.00430827 -14.76206576 1.25182696 6 -13.87276124 -14.29286825 -1.03159613 6 -18.65320929 -10.51877023 -9.93887756 6 -15.12160797 -13.33483631 -3.32815427 6 -17.76870948 -13.24922575 -3.52142085 6 -18.93380096 -12.32652520 -5.67726155 6 -17.46138839 -11.46858718 -7.71127854 6 -14.81726752 -11.55193470 -7.54741768 6 -13.67158710 -12.47657927 -5.37816904 6 -3.81439088 -18.53098065 -0.00621280 6 -1.96476513 -17.84490681 -1.76557991 6 0.54887158 -18.39613737 -1.29737977 6 1.36227110 -19.61662094 0.86804877 6 -0.45602111 -20.31262369 2.63776773 6 -2.97078591 -19.76451025 2.16812283 1 -7.86072147 -24.20333181 -8.24163243 1 -4.47324476 -24.40320126 -1.13433127 1 -8.39057097 -15.89571913 -2.98772138 1 -7.66234824 -17.30128644 3.39662780 1 -16.95200535 -14.51264543 1.79421111 1 -18.93983129 -13.92578915 -1.98654879 1 -20.97536991 -12.27644907 -5.80028130 1 -13.67487309 -10.89137371 -9.11122388 1 -11.63197324 -12.52567412 -5.25855147 1 -2.50531453 -16.88243104 -3.48273083 1 3.34671507 -20.01135505 1.16460211 1 0.05972392 -21.27106605 4.36970079 1 -8.01365545 -21.49261438 1.11701949 1 -10.14835662 -20.00009503 -0.96643491 1 -6.18207352 -12.66068874 0.25941263 1 -7.07634943 -12.62230449 3.48317875 1 -4.27329318 -14.18078903 2.55457538 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.503100D+01 0.127875D+02 0.426546D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.503100D+01 0.127875D+02 0.426546D+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 0.434405D+03 0.643721D+02 0.716237D+02 aniso 0.262164D+03 0.388487D+02 0.432250D+02 xx 0.474924D+03 0.703765D+02 0.783044D+02 yx -0.595379D+02 -0.882261D+01 -0.981648D+01 yy 0.319176D+03 0.472970D+02 0.526250D+02 zx 0.570553D+02 0.845472D+01 0.940715D+01 zy -0.765469D+02 -0.113431D+02 -0.126209D+02 zz 0.509114D+03 0.754429D+02 0.839416D+02 ---------------------------------------------------------------------- 1\1\GINC-JACOL-X399-AORUS-GAMING-7\Freq\RB3LYP\6-311++G(d,p)\C22H17F2N 5O1S1\JACOL\15-Feb-2024\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check Ge nChk RB3LYP/6-311++G(d,p) Freq\\gaussian input\\0,1\S,-2.9347896508,8. 079714128,6.7665730624\F,-1.9904190999,10.8034122624,2.725626852\F,2.4 291837997,9.2698696279,-0.0525384976\O,1.1115857998,8.4528489184,4.496 1202099\N,1.1093598346,11.3021440694,5.0510477759\N,2.1285869921,11.11 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