Entering Gaussian System, Link 0=g16 Input=Ravuconazole_Conformer3D_COMPOUND_CID_467825_B3LYP_6311Gdp_opt_toluene.com Output=Ravuconazole_Conformer3D_COMPOUND_CID_467825_B3LYP_6311Gdp_opt_toluene.log Initial command: /opt/g16/l1.exe "/tmp/Gau-23578.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= 23580. 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 23-Jun-2023 ****************************************** %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=toluene) ----------------------------------------------------------------- 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=13,74=-5/1,2,3; 4//1; 5/5=2,38=5,53=13/2; 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=13,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=13/2; 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 0.72362 -1.74641 2.55193 F -3.56706 -1.04957 1.7842 F -7.07256 -1.18582 -1.33007 O -0.92477 0.26302 -1.34239 N -2.09903 2.0755 0.68105 N 1.55111 -1.02916 0.22718 N -1.79603 2.7976 -0.43063 N -3.41868 3.82797 0.75257 N 8.67518 0.98377 -1.59341 C -1.57924 -0.21482 -0.18341 C -0.89198 -1.57452 0.21131 C -1.40779 0.82306 0.96005 C -3.07319 -0.47094 -0.47616 C -0.79622 -2.52668 -0.99387 C 0.47143 -1.39727 0.83853 C -3.98814 -0.87706 0.49497 C -3.58328 -0.31983 -1.77016 C 2.65102 -0.98506 1.06211 C -5.32788 -1.12303 0.24508 C -4.9213 -0.55466 -2.07541 C -3.07095 2.71067 1.36779 C 2.38887 -1.3394 2.36204 C -5.77054 -0.9528 -1.05678 C 3.95311 -0.57273 0.50754 C -2.61623 3.83421 -0.34123 C 5.13487 -0.64317 1.26236 C 4.02712 -0.09332 -0.80956 C 6.34921 -0.24369 0.72701 C 5.23855 0.30804 -1.35389 C 6.41191 0.23759 -0.58978 C 7.66298 0.65017 -1.14553 H -1.53248 -2.03316 0.96813 H -0.3443 1.03775 1.07095 H -1.7945 0.4418 1.9029 H -0.1452 -2.10452 -1.75772 H -1.78243 -2.7038 -1.42697 H -0.38474 -3.4868 -0.67508 H -1.05516 1.22693 -1.39548 H -2.8989 -0.01781 -2.55133 H -5.99624 -1.43385 1.03673 H -5.30194 -0.4339 -3.08132 H -3.48127 2.33216 2.29147 H 3.06221 -1.3814 3.2029 H -2.62851 4.61496 -1.08602 H 5.11336 -1.02155 2.27717 H 3.11994 -0.04087 -1.39685 H 7.25417 -0.30468 1.31875 H 5.28346 0.67791 -2.37088 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,15) 1.7667 estimate D2E/DX2 ! ! R2 R(1,22) 1.7247 estimate D2E/DX2 ! ! R3 R(2,16) 1.3672 estimate D2E/DX2 ! ! R4 R(3,23) 1.3506 estimate D2E/DX2 ! ! R5 R(4,10) 1.4142 estimate D2E/DX2 ! ! R6 R(4,38) 0.9741 estimate D2E/DX2 ! ! R7 R(5,7) 1.3598 estimate D2E/DX2 ! ! R8 R(5,12) 1.4575 estimate D2E/DX2 ! ! R9 R(5,21) 1.349 estimate D2E/DX2 ! ! R10 R(6,15) 1.2942 estimate D2E/DX2 ! ! R11 R(6,18) 1.3816 estimate D2E/DX2 ! ! R12 R(7,25) 1.3249 estimate D2E/DX2 ! ! R13 R(8,21) 1.322 estimate D2E/DX2 ! ! R14 R(8,25) 1.3566 estimate D2E/DX2 ! ! R15 R(9,31) 1.156 estimate D2E/DX2 ! ! R16 R(10,11) 1.5738 estimate D2E/DX2 ! ! R17 R(10,12) 1.5537 estimate D2E/DX2 ! ! R18 R(10,13) 1.5438 estimate D2E/DX2 ! ! R19 R(11,14) 1.5389 estimate D2E/DX2 ! ! R20 R(11,15) 1.5112 estimate D2E/DX2 ! ! R21 R(11,32) 1.0924 estimate D2E/DX2 ! ! R22 R(12,33) 1.0906 estimate D2E/DX2 ! ! R23 R(12,34) 1.0881 estimate D2E/DX2 ! ! R24 R(13,16) 1.3947 estimate D2E/DX2 ! ! R25 R(13,17) 1.3991 estimate D2E/DX2 ! ! R26 R(14,35) 1.0888 estimate D2E/DX2 ! ! R27 R(14,36) 1.0916 estimate D2E/DX2 ! ! R28 R(14,37) 1.0921 estimate D2E/DX2 ! ! R29 R(16,19) 1.3849 estimate D2E/DX2 ! ! R30 R(17,20) 1.3923 estimate D2E/DX2 ! ! R31 R(17,39) 1.0816 estimate D2E/DX2 ! ! R32 R(18,22) 1.3726 estimate D2E/DX2 ! ! R33 R(18,24) 1.4741 estimate D2E/DX2 ! ! R34 R(19,23) 1.3856 estimate D2E/DX2 ! ! R35 R(19,40) 1.0817 estimate D2E/DX2 ! ! R36 R(20,23) 1.3847 estimate D2E/DX2 ! ! R37 R(20,41) 1.0823 estimate D2E/DX2 ! ! R38 R(21,42) 1.0793 estimate D2E/DX2 ! ! R39 R(22,43) 1.0781 estimate D2E/DX2 ! ! R40 R(24,26) 1.404 estimate D2E/DX2 ! ! R41 R(24,27) 1.4036 estimate D2E/DX2 ! ! R42 R(25,44) 1.0791 estimate D2E/DX2 ! ! R43 R(26,28) 1.3859 estimate D2E/DX2 ! ! R44 R(26,45) 1.0833 estimate D2E/DX2 ! ! R45 R(27,29) 1.3874 estimate D2E/DX2 ! ! R46 R(27,46) 1.082 estimate D2E/DX2 ! ! R47 R(28,30) 1.4034 estimate D2E/DX2 ! ! R48 R(28,47) 1.083 estimate D2E/DX2 ! ! R49 R(29,30) 1.402 estimate D2E/DX2 ! ! R50 R(29,48) 1.0831 estimate D2E/DX2 ! ! R51 R(30,31) 1.4298 estimate D2E/DX2 ! ! A1 A(15,1,22) 89.107 estimate D2E/DX2 ! ! A2 A(10,4,38) 108.4857 estimate D2E/DX2 ! ! A3 A(7,5,12) 120.4735 estimate D2E/DX2 ! ! A4 A(7,5,21) 109.0685 estimate D2E/DX2 ! ! A5 A(12,5,21) 130.4571 estimate D2E/DX2 ! ! A6 A(15,6,18) 112.8155 estimate D2E/DX2 ! ! A7 A(5,7,25) 102.8489 estimate D2E/DX2 ! ! A8 A(21,8,25) 102.9157 estimate D2E/DX2 ! ! A9 A(4,10,11) 107.1801 estimate D2E/DX2 ! ! A10 A(4,10,12) 109.0478 estimate D2E/DX2 ! ! A11 A(4,10,13) 110.3956 estimate D2E/DX2 ! ! A12 A(11,10,12) 110.142 estimate D2E/DX2 ! ! A13 A(11,10,13) 109.076 estimate D2E/DX2 ! ! A14 A(12,10,13) 110.9268 estimate D2E/DX2 ! ! A15 A(10,11,14) 111.426 estimate D2E/DX2 ! ! A16 A(10,11,15) 113.3745 estimate D2E/DX2 ! ! A17 A(10,11,32) 106.2863 estimate D2E/DX2 ! ! A18 A(14,11,15) 109.9671 estimate D2E/DX2 ! ! A19 A(14,11,32) 108.619 estimate D2E/DX2 ! ! A20 A(15,11,32) 106.8987 estimate D2E/DX2 ! ! A21 A(5,12,10) 112.3837 estimate D2E/DX2 ! ! A22 A(5,12,33) 108.2271 estimate D2E/DX2 ! ! A23 A(5,12,34) 107.3629 estimate D2E/DX2 ! ! A24 A(10,12,33) 108.2972 estimate D2E/DX2 ! ! A25 A(10,12,34) 111.3727 estimate D2E/DX2 ! ! A26 A(33,12,34) 109.1136 estimate D2E/DX2 ! ! A27 A(10,13,16) 123.4441 estimate D2E/DX2 ! ! A28 A(10,13,17) 120.6838 estimate D2E/DX2 ! ! A29 A(16,13,17) 115.8663 estimate D2E/DX2 ! ! A30 A(11,14,35) 110.2869 estimate D2E/DX2 ! ! A31 A(11,14,36) 110.7872 estimate D2E/DX2 ! ! A32 A(11,14,37) 109.8025 estimate D2E/DX2 ! ! A33 A(35,14,36) 108.9516 estimate D2E/DX2 ! ! A34 A(35,14,37) 108.6843 estimate D2E/DX2 ! ! A35 A(36,14,37) 108.2737 estimate D2E/DX2 ! ! A36 A(1,15,6) 113.2811 estimate D2E/DX2 ! ! A37 A(1,15,11) 120.54 estimate D2E/DX2 ! ! A38 A(6,15,11) 126.1542 estimate D2E/DX2 ! ! A39 A(2,16,13) 119.4258 estimate D2E/DX2 ! ! A40 A(2,16,19) 116.4683 estimate D2E/DX2 ! ! A41 A(13,16,19) 124.1058 estimate D2E/DX2 ! ! A42 A(13,17,20) 122.338 estimate D2E/DX2 ! ! A43 A(13,17,39) 117.8694 estimate D2E/DX2 ! ! A44 A(20,17,39) 119.7903 estimate D2E/DX2 ! ! A45 A(6,18,22) 114.3319 estimate D2E/DX2 ! ! A46 A(6,18,24) 118.9986 estimate D2E/DX2 ! ! A47 A(22,18,24) 126.6689 estimate D2E/DX2 ! ! A48 A(16,19,23) 117.1803 estimate D2E/DX2 ! ! A49 A(16,19,40) 121.1131 estimate D2E/DX2 ! ! A50 A(23,19,40) 121.7065 estimate D2E/DX2 ! ! A51 A(17,20,23) 118.4636 estimate D2E/DX2 ! ! A52 A(17,20,41) 121.5285 estimate D2E/DX2 ! ! A53 A(23,20,41) 120.0079 estimate D2E/DX2 ! ! A54 A(5,21,8) 110.5204 estimate D2E/DX2 ! ! A55 A(5,21,42) 122.9893 estimate D2E/DX2 ! ! A56 A(8,21,42) 126.4897 estimate D2E/DX2 ! ! A57 A(1,22,18) 110.4618 estimate D2E/DX2 ! ! A58 A(1,22,43) 120.5294 estimate D2E/DX2 ! ! A59 A(18,22,43) 129.0086 estimate D2E/DX2 ! ! A60 A(3,23,19) 118.4833 estimate D2E/DX2 ! ! A61 A(3,23,20) 119.4711 estimate D2E/DX2 ! ! A62 A(19,23,20) 122.0456 estimate D2E/DX2 ! ! A63 A(18,24,26) 121.8156 estimate D2E/DX2 ! ! A64 A(18,24,27) 119.679 estimate D2E/DX2 ! ! A65 A(26,24,27) 118.5053 estimate D2E/DX2 ! ! A66 A(7,25,8) 114.6454 estimate D2E/DX2 ! ! A67 A(7,25,44) 121.7745 estimate D2E/DX2 ! ! A68 A(8,25,44) 123.5795 estimate D2E/DX2 ! ! A69 A(24,26,28) 121.0217 estimate D2E/DX2 ! ! A70 A(24,26,45) 120.2945 estimate D2E/DX2 ! ! A71 A(28,26,45) 118.6817 estimate D2E/DX2 ! ! A72 A(24,27,29) 120.864 estimate D2E/DX2 ! ! A73 A(24,27,46) 118.7968 estimate D2E/DX2 ! ! A74 A(29,27,46) 120.3392 estimate D2E/DX2 ! ! A75 A(26,28,30) 120.0286 estimate D2E/DX2 ! ! A76 A(26,28,47) 120.3232 estimate D2E/DX2 ! ! A77 A(30,28,47) 119.6477 estimate D2E/DX2 ! ! A78 A(27,29,30) 120.1586 estimate D2E/DX2 ! ! A79 A(27,29,48) 120.2238 estimate D2E/DX2 ! ! A80 A(30,29,48) 119.6177 estimate D2E/DX2 ! ! A81 A(28,30,29) 119.4211 estimate D2E/DX2 ! ! A82 A(28,30,31) 120.1836 estimate D2E/DX2 ! ! A83 A(29,30,31) 120.3953 estimate D2E/DX2 ! ! A84 L(9,31,30,47,-1) 179.9222 estimate D2E/DX2 ! ! A85 L(9,31,30,47,-2) 179.9756 estimate D2E/DX2 ! ! D1 D(22,1,15,6) 0.5004 estimate D2E/DX2 ! ! D2 D(22,1,15,11) 178.8023 estimate D2E/DX2 ! ! D3 D(15,1,22,18) -0.3902 estimate D2E/DX2 ! ! D4 D(15,1,22,43) 179.4245 estimate D2E/DX2 ! ! D5 D(38,4,10,11) -156.8844 estimate D2E/DX2 ! ! D6 D(38,4,10,12) -37.6718 estimate D2E/DX2 ! ! D7 D(38,4,10,13) 84.4356 estimate D2E/DX2 ! ! D8 D(12,5,7,25) 179.6369 estimate D2E/DX2 ! ! D9 D(21,5,7,25) -0.0412 estimate D2E/DX2 ! ! D10 D(7,5,12,10) -58.5785 estimate D2E/DX2 ! ! D11 D(7,5,12,33) 60.965 estimate D2E/DX2 ! ! D12 D(7,5,12,34) 178.6211 estimate D2E/DX2 ! ! D13 D(21,5,12,10) 121.0216 estimate D2E/DX2 ! ! D14 D(21,5,12,33) -119.4349 estimate D2E/DX2 ! ! D15 D(21,5,12,34) -1.7788 estimate D2E/DX2 ! ! D16 D(7,5,21,8) -0.175 estimate D2E/DX2 ! ! D17 D(7,5,21,42) -179.9049 estimate D2E/DX2 ! ! D18 D(12,5,21,8) -179.8103 estimate D2E/DX2 ! ! D19 D(12,5,21,42) 0.4597 estimate D2E/DX2 ! ! D20 D(18,6,15,1) -0.4643 estimate D2E/DX2 ! ! D21 D(18,6,15,11) -178.6529 estimate D2E/DX2 ! ! D22 D(15,6,18,22) 0.1563 estimate D2E/DX2 ! ! D23 D(15,6,18,24) -179.5807 estimate D2E/DX2 ! ! D24 D(5,7,25,8) 0.2464 estimate D2E/DX2 ! ! D25 D(5,7,25,44) 179.9734 estimate D2E/DX2 ! ! D26 D(25,8,21,5) 0.303 estimate D2E/DX2 ! ! D27 D(25,8,21,42) -179.9787 estimate D2E/DX2 ! ! D28 D(21,8,25,7) -0.3492 estimate D2E/DX2 ! ! D29 D(21,8,25,44) 179.9294 estimate D2E/DX2 ! ! D30 D(4,10,11,14) -50.1858 estimate D2E/DX2 ! ! D31 D(4,10,11,15) 74.5112 estimate D2E/DX2 ! ! D32 D(4,10,11,32) -168.3477 estimate D2E/DX2 ! ! D33 D(12,10,11,14) -168.6916 estimate D2E/DX2 ! ! D34 D(12,10,11,15) -43.9946 estimate D2E/DX2 ! ! D35 D(12,10,11,32) 73.1465 estimate D2E/DX2 ! ! D36 D(13,10,11,14) 69.3446 estimate D2E/DX2 ! ! D37 D(13,10,11,15) -165.9584 estimate D2E/DX2 ! ! D38 D(13,10,11,32) -48.8173 estimate D2E/DX2 ! ! D39 D(4,10,12,5) 66.2486 estimate D2E/DX2 ! ! D40 D(4,10,12,33) -53.2541 estimate D2E/DX2 ! ! D41 D(4,10,12,34) -173.2377 estimate D2E/DX2 ! ! D42 D(11,10,12,5) -176.3981 estimate D2E/DX2 ! ! D43 D(11,10,12,33) 64.0992 estimate D2E/DX2 ! ! D44 D(11,10,12,34) -55.8844 estimate D2E/DX2 ! ! D45 D(13,10,12,5) -55.5375 estimate D2E/DX2 ! ! D46 D(13,10,12,33) -175.0402 estimate D2E/DX2 ! ! D47 D(13,10,12,34) 64.9762 estimate D2E/DX2 ! ! D48 D(4,10,13,16) -176.4106 estimate D2E/DX2 ! ! D49 D(4,10,13,17) 4.5069 estimate D2E/DX2 ! ! D50 D(11,10,13,16) 66.072 estimate D2E/DX2 ! ! D51 D(11,10,13,17) -113.0105 estimate D2E/DX2 ! ! D52 D(12,10,13,16) -55.4163 estimate D2E/DX2 ! ! D53 D(12,10,13,17) 125.5012 estimate D2E/DX2 ! ! D54 D(10,11,14,35) 64.458 estimate D2E/DX2 ! ! D55 D(10,11,14,36) -56.2511 estimate D2E/DX2 ! ! D56 D(10,11,14,37) -175.7992 estimate D2E/DX2 ! ! D57 D(15,11,14,35) -62.1277 estimate D2E/DX2 ! ! D58 D(15,11,14,36) 177.1633 estimate D2E/DX2 ! ! D59 D(15,11,14,37) 57.6151 estimate D2E/DX2 ! ! D60 D(32,11,14,35) -178.7916 estimate D2E/DX2 ! ! D61 D(32,11,14,36) 60.4993 estimate D2E/DX2 ! ! D62 D(32,11,14,37) -59.0489 estimate D2E/DX2 ! ! D63 D(10,11,15,1) 110.3331 estimate D2E/DX2 ! ! D64 D(10,11,15,6) -71.5988 estimate D2E/DX2 ! ! D65 D(14,11,15,1) -124.1853 estimate D2E/DX2 ! ! D66 D(14,11,15,6) 53.8827 estimate D2E/DX2 ! ! D67 D(32,11,15,1) -6.4493 estimate D2E/DX2 ! ! D68 D(32,11,15,6) 171.6188 estimate D2E/DX2 ! ! D69 D(10,13,16,2) 0.7708 estimate D2E/DX2 ! ! D70 D(10,13,16,19) -179.352 estimate D2E/DX2 ! ! D71 D(17,13,16,2) 179.8939 estimate D2E/DX2 ! ! D72 D(17,13,16,19) -0.229 estimate D2E/DX2 ! ! D73 D(10,13,17,20) 179.3429 estimate D2E/DX2 ! ! D74 D(10,13,17,39) -0.1046 estimate D2E/DX2 ! ! D75 D(16,13,17,20) 0.1937 estimate D2E/DX2 ! ! D76 D(16,13,17,39) -179.2538 estimate D2E/DX2 ! ! D77 D(2,16,19,23) -179.9958 estimate D2E/DX2 ! ! D78 D(2,16,19,40) 0.0581 estimate D2E/DX2 ! ! D79 D(13,16,19,23) 0.1237 estimate D2E/DX2 ! ! D80 D(13,16,19,40) -179.8224 estimate D2E/DX2 ! ! D81 D(13,17,20,23) -0.0606 estimate D2E/DX2 ! ! D82 D(13,17,20,41) -179.9859 estimate D2E/DX2 ! ! D83 D(39,17,20,23) 179.3766 estimate D2E/DX2 ! ! D84 D(39,17,20,41) -0.5487 estimate D2E/DX2 ! ! D85 D(6,18,22,1) 0.2278 estimate D2E/DX2 ! ! D86 D(6,18,22,43) -179.5668 estimate D2E/DX2 ! ! D87 D(24,18,22,1) 179.941 estimate D2E/DX2 ! ! D88 D(24,18,22,43) 0.1465 estimate D2E/DX2 ! ! D89 D(6,18,24,26) -173.073 estimate D2E/DX2 ! ! D90 D(6,18,24,27) 6.9964 estimate D2E/DX2 ! ! D91 D(22,18,24,26) 7.2257 estimate D2E/DX2 ! ! D92 D(22,18,24,27) -172.7049 estimate D2E/DX2 ! ! D93 D(16,19,23,3) 179.9882 estimate D2E/DX2 ! ! D94 D(16,19,23,20) 0.0269 estimate D2E/DX2 ! ! D95 D(40,19,23,3) -0.066 estimate D2E/DX2 ! ! D96 D(40,19,23,20) 179.9727 estimate D2E/DX2 ! ! D97 D(17,20,23,3) 179.9829 estimate D2E/DX2 ! ! D98 D(17,20,23,19) -0.0562 estimate D2E/DX2 ! ! D99 D(41,20,23,3) -0.0907 estimate D2E/DX2 ! ! D100 D(41,20,23,19) 179.8703 estimate D2E/DX2 ! ! D101 D(18,24,26,28) -179.617 estimate D2E/DX2 ! ! D102 D(18,24,26,45) 0.9202 estimate D2E/DX2 ! ! D103 D(27,24,26,28) 0.3144 estimate D2E/DX2 ! ! D104 D(27,24,26,45) -179.1484 estimate D2E/DX2 ! ! D105 D(18,24,27,29) 179.6564 estimate D2E/DX2 ! ! D106 D(18,24,27,46) -0.3153 estimate D2E/DX2 ! ! D107 D(26,24,27,29) -0.2765 estimate D2E/DX2 ! ! D108 D(26,24,27,46) 179.7518 estimate D2E/DX2 ! ! D109 D(24,26,28,30) -0.1479 estimate D2E/DX2 ! ! D110 D(24,26,28,47) -179.8802 estimate D2E/DX2 ! ! D111 D(45,26,28,30) 179.3234 estimate D2E/DX2 ! ! D112 D(45,26,28,47) -0.409 estimate D2E/DX2 ! ! D113 D(24,27,29,30) 0.073 estimate D2E/DX2 ! ! D114 D(24,27,29,48) -179.8969 estimate D2E/DX2 ! ! D115 D(46,27,29,30) -179.9556 estimate D2E/DX2 ! ! D116 D(46,27,29,48) 0.0744 estimate D2E/DX2 ! ! D117 D(26,28,30,29) -0.0619 estimate D2E/DX2 ! ! D118 D(26,28,30,31) -179.9787 estimate D2E/DX2 ! ! D119 D(47,28,30,29) 179.6722 estimate D2E/DX2 ! ! D120 D(47,28,30,31) -0.2445 estimate D2E/DX2 ! ! D121 D(27,29,30,28) 0.099 estimate D2E/DX2 ! ! D122 D(27,29,30,31) -179.9844 estimate D2E/DX2 ! ! D123 D(48,29,30,28) -179.9308 estimate D2E/DX2 ! ! D124 D(48,29,30,31) -0.0143 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 0.723624 -1.746414 2.551930 2 9 0 -3.567057 -1.049574 1.784199 3 9 0 -7.072559 -1.185823 -1.330073 4 8 0 -0.924771 0.263022 -1.342394 5 7 0 -2.099026 2.075502 0.681051 6 7 0 1.551108 -1.029162 0.227183 7 7 0 -1.796029 2.797601 -0.430631 8 7 0 -3.418675 3.827967 0.752565 9 7 0 8.675183 0.983772 -1.593412 10 6 0 -1.579238 -0.214823 -0.183408 11 6 0 -0.891976 -1.574522 0.211312 12 6 0 -1.407785 0.823061 0.960047 13 6 0 -3.073186 -0.470942 -0.476162 14 6 0 -0.796222 -2.526676 -0.993870 15 6 0 0.471425 -1.397269 0.838533 16 6 0 -3.988141 -0.877057 0.494973 17 6 0 -3.583280 -0.319826 -1.770158 18 6 0 2.651020 -0.985063 1.062107 19 6 0 -5.327884 -1.123034 0.245080 20 6 0 -4.921302 -0.554661 -2.075407 21 6 0 -3.070945 2.710674 1.367790 22 6 0 2.388867 -1.339404 2.362040 23 6 0 -5.770541 -0.952797 -1.056776 24 6 0 3.953109 -0.572725 0.507537 25 6 0 -2.616226 3.834209 -0.341231 26 6 0 5.134872 -0.643173 1.262355 27 6 0 4.027119 -0.093324 -0.809558 28 6 0 6.349209 -0.243687 0.727014 29 6 0 5.238552 0.308037 -1.353887 30 6 0 6.411911 0.237588 -0.589777 31 6 0 7.662977 0.650171 -1.145534 32 1 0 -1.532480 -2.033160 0.968128 33 1 0 -0.344303 1.037752 1.070952 34 1 0 -1.794502 0.441796 1.902900 35 1 0 -0.145200 -2.104520 -1.757721 36 1 0 -1.782432 -2.703799 -1.426965 37 1 0 -0.384740 -3.486802 -0.675081 38 1 0 -1.055156 1.226926 -1.395481 39 1 0 -2.898898 -0.017808 -2.551330 40 1 0 -5.996240 -1.433847 1.036734 41 1 0 -5.301942 -0.433895 -3.081323 42 1 0 -3.481268 2.332159 2.291468 43 1 0 3.062213 -1.381404 3.202895 44 1 0 -2.628508 4.614961 -1.086024 45 1 0 5.113356 -1.021553 2.277166 46 1 0 3.119937 -0.040870 -1.396853 47 1 0 7.254170 -0.304676 1.318753 48 1 0 5.283461 0.677908 -2.370878 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.414175 0.000000 3 F 8.727238 4.691034 0.000000 4 O 4.681965 4.298857 6.316217 0.000000 5 N 5.106328 3.624659 6.278287 2.959441 0.000000 6 N 2.569753 5.349797 8.764543 3.203637 4.813358 7 N 5.991026 4.779411 6.672213 2.830988 1.359806 8 N 7.174265 4.987654 6.544184 4.828793 2.194931 9 N 9.373637 12.861384 15.898675 9.630244 11.065651 10 C 3.889861 2.918854 5.695108 1.414182 2.502610 11 C 2.849246 3.147317 6.381737 2.406584 3.873022 12 C 3.698540 2.974633 6.431946 2.418301 1.457485 13 C 5.021149 2.384943 4.151530 2.429969 2.961842 14 C 3.935916 4.192496 6.426766 2.814322 5.067810 15 C 1.766702 4.162273 7.852341 3.076097 4.323443 16 C 5.214171 1.367179 3.597188 3.749658 3.510126 17 C 6.266181 3.628533 3.621974 2.755062 3.734840 18 C 2.552270 6.260196 10.015529 4.486159 5.663497 19 C 6.506221 2.339828 2.351370 4.881458 4.565767 20 C 7.395790 4.120131 2.362582 4.144656 4.741420 21 C 5.972150 3.815624 6.202747 4.235819 1.348955 22 C 1.724746 5.990904 10.157454 5.222145 5.884598 23 C 7.471731 3.596644 1.350645 5.004126 5.066622 24 C 3.998332 7.642653 11.194555 5.283411 6.608445 25 C 7.118169 5.410441 6.785089 4.076362 2.098954 26 C 4.726442 8.727030 12.491458 6.657716 7.749735 27 C 4.994536 8.081677 11.165453 4.993207 6.667486 28 C 6.102107 10.004970 13.611138 7.579577 8.760903 29 C 6.313537 9.446134 12.401437 6.163498 7.816966 30 C 6.794350 10.337908 13.579583 7.375228 8.799374 31 C 8.220066 11.729712 14.850621 8.598724 10.033179 32 H 2.771400 2.402690 6.057407 3.313650 4.157462 33 H 3.329466 3.905355 7.481887 2.600267 2.075572 34 H 3.398597 2.319531 6.399933 3.364569 2.062679 35 H 4.410917 5.036588 7.001085 2.526951 5.218968 36 H 4.798803 4.029010 5.504460 3.089460 5.233133 37 H 3.830277 4.702689 7.102847 3.846832 5.976378 38 H 5.252320 4.647845 6.483423 0.974130 2.474213 39 H 6.492612 4.506416 4.502796 2.331860 3.933196 40 H 6.895657 2.570467 2.611849 5.853154 5.256455 41 H 8.352466 5.202133 2.601414 4.761218 5.541769 42 H 5.863763 3.420643 6.195896 4.901220 2.137734 43 H 2.454788 6.787491 11.104038 6.265767 6.704348 44 H 8.058448 6.419191 7.311514 4.680579 3.138751 45 H 4.457652 8.694445 12.709669 7.156139 8.009856 46 H 4.923828 7.473451 10.256820 4.056474 6.002857 47 H 6.800542 10.856817 14.596159 8.619690 9.672341 48 H 7.134668 9.928773 12.539059 6.306509 8.109788 6 7 8 9 10 6 N 0.000000 7 N 5.126418 0.000000 8 N 6.968965 2.257119 0.000000 9 N 7.623576 10.690571 12.643356 0.000000 10 C 3.260491 3.030316 4.539133 10.420072 0.000000 11 C 2.503264 4.510528 5.988660 10.066401 1.573822 12 C 3.566913 2.446125 3.621628 10.402510 1.553734 13 C 4.710669 3.509498 4.484390 11.890694 1.543756 14 C 3.040309 5.446538 7.092868 10.118805 2.571892 15 C 1.294205 4.934477 6.514857 8.881743 2.578325 16 C 5.547804 4.377809 4.746356 12.968570 2.588739 17 C 5.554680 3.834964 4.857511 12.328849 2.558317 18 C 1.381611 6.026032 7.752565 6.871581 4.476568 19 C 6.879656 5.319959 5.330575 14.279516 3.880824 20 C 6.886157 4.869320 5.427959 13.691731 3.855456 21 C 6.053985 2.206192 1.322029 12.236112 3.631795 22 C 2.314240 6.513615 7.938493 7.782064 4.846632 23 C 7.433769 5.500390 5.626784 14.584828 4.344468 24 C 2.461004 6.729922 8.588907 5.397652 5.586802 25 C 6.429786 1.324867 1.356596 11.712765 4.182692 26 C 3.750191 7.921017 9.665099 4.830751 6.881351 27 C 2.842755 6.512303 8.559007 4.835190 5.642523 28 C 4.887594 8.771230 10.582560 3.507305 7.980600 29 C 4.229081 7.519020 9.579907 3.510616 6.937266 30 C 5.089154 8.599376 10.551451 2.585822 8.014254 31 C 6.485326 9.726013 11.683500 1.156047 9.332333 32 H 3.326489 5.036093 6.160926 10.948048 2.152805 33 H 2.928594 2.731177 4.163944 9.404939 2.160423 34 H 4.020554 3.315899 3.927768 11.051346 2.197764 35 H 2.823774 5.340149 7.225758 9.346855 2.847083 36 H 4.080821 5.590909 7.077543 11.089977 2.789753 37 H 3.256007 6.445558 8.046663 10.144534 3.517729 38 H 3.809932 1.986668 4.118949 9.735389 1.955102 39 H 5.342801 3.693266 5.096653 11.656763 2.717972 40 H 7.601421 6.140039 5.866113 15.100106 4.741801 41 H 7.633141 5.455287 6.033975 14.127409 4.722757 42 H 6.394104 3.235195 2.146994 12.833150 4.028628 43 H 3.355946 7.366757 8.668539 7.752680 5.862681 44 H 7.144916 2.103654 2.150380 11.883451 5.024191 45 H 4.110000 8.346119 9.931657 5.629326 7.176075 46 H 2.464840 5.758231 7.895654 5.652370 4.856434 47 H 5.851608 9.725768 11.459011 3.487131 8.960673 48 H 4.857414 7.640474 9.767596 3.493105 7.258005 11 12 13 14 15 11 C 0.000000 12 C 2.564189 0.000000 13 C 2.539328 2.551607 0.000000 14 C 1.538905 3.925881 3.111049 0.000000 15 C 1.511187 2.911368 3.892399 2.498037 0.000000 16 C 3.186402 3.124889 1.394695 3.889247 4.502930 17 C 3.569818 3.673280 1.399092 3.638750 4.940322 18 C 3.691089 4.444505 5.949548 4.299662 2.229469 19 C 4.458953 4.434596 2.455418 4.903179 5.836041 20 C 4.743909 4.843232 2.445430 4.698388 6.187289 21 C 4.944517 2.548615 3.677342 6.179129 5.450110 22 C 3.929993 4.588726 6.216401 4.776666 2.449695 23 C 5.078876 5.123952 2.800896 5.217749 6.538493 24 C 4.956430 5.558072 7.095551 5.350541 3.593265 25 C 5.703746 3.495807 4.331437 6.648249 6.188198 26 C 6.188295 6.711750 8.391920 6.619366 4.742997 27 C 5.237711 5.788734 7.118151 5.405533 4.130307 28 C 7.380503 7.833467 9.501621 7.696146 5.990954 29 C 6.601307 7.056439 8.394176 6.677103 5.517271 30 C 7.567843 7.993271 9.512202 7.730565 6.324729 31 C 8.943015 9.313543 10.815274 9.037334 7.736081 32 H 1.092412 2.858953 2.626837 2.152921 2.106368 33 H 2.804087 1.090590 3.480879 4.144016 2.578519 34 H 2.782366 1.088065 2.850975 4.266107 3.106358 35 H 2.171558 4.189405 3.589439 1.088813 2.760610 36 H 2.179938 4.275152 2.748767 1.091583 3.452445 37 H 2.167901 4.721778 4.045086 1.092147 2.718491 38 H 3.233655 2.415774 2.792910 3.783896 3.769306 39 H 3.752770 3.906437 2.131204 3.625100 4.975255 40 H 5.172487 5.114043 3.429327 5.688393 6.470805 41 H 5.620523 5.751267 3.428643 5.388757 7.044510 42 H 5.127732 2.889531 3.960263 6.450674 5.625250 43 H 4.962104 5.465429 7.211624 5.814809 3.507512 44 H 6.558073 4.478289 5.141603 7.373516 7.032810 45 H 6.374758 6.903817 8.654678 6.920129 4.874254 46 H 4.586254 5.177028 6.275939 4.655956 3.721745 47 H 8.318571 8.742421 10.483494 8.665698 6.886944 48 H 7.062377 7.475888 8.645424 7.009141 6.145109 16 17 18 19 20 16 C 0.000000 17 C 2.367538 0.000000 18 C 6.664215 6.879736 0.000000 19 C 1.384869 2.783877 8.021813 0.000000 20 C 2.753467 1.392346 8.207880 2.423431 0.000000 21 C 3.804586 4.392395 6.818563 4.588199 5.093313 22 C 6.660776 7.333563 1.372628 8.004785 8.587510 23 C 2.364447 2.386143 8.684089 1.385552 1.384676 24 C 7.947089 7.877119 1.474112 9.300998 9.242678 25 C 4.977692 4.498114 7.275893 5.680766 5.251945 26 C 9.158217 9.236171 2.515255 10.523040 10.595996 27 C 8.158458 7.674127 2.488368 9.470409 9.049279 28 C 10.359334 10.241875 3.786625 11.720069 11.617861 29 C 9.484440 8.853938 3.768880 10.782125 10.221911 30 C 10.515712 10.080072 4.285778 11.847830 11.457595 31 C 11.864748 11.305280 5.715539 13.184860 12.675976 32 H 2.755126 3.826161 4.313816 3.969410 4.788860 33 H 4.156417 4.517289 3.614390 5.494283 5.777913 34 H 2.921247 4.155857 4.743999 4.204979 5.157202 35 H 4.620551 3.873717 4.125950 5.642228 5.031316 36 H 3.449056 3.007351 5.367032 4.226675 3.858986 37 H 4.600467 4.632450 4.300274 5.555967 5.580211 38 H 4.074673 2.987346 4.966727 5.144896 4.310851 39 H 3.347345 1.081584 6.692839 3.865412 2.145887 40 H 2.153133 3.865496 8.658935 1.081675 3.407915 41 H 3.835669 2.164709 8.984509 3.397137 1.082284 42 H 3.712598 4.851828 7.079565 4.419961 5.429275 43 H 7.569326 8.367842 2.215658 8.899952 9.606273 44 H 5.874557 5.072647 7.990504 6.479433 5.741148 45 H 9.275470 9.617938 2.746051 10.637630 10.947933 46 H 7.402904 6.719397 2.675419 8.673679 8.086157 47 H 11.286974 11.269069 4.660234 12.654271 12.642189 48 H 9.828205 8.942899 4.634717 11.076429 10.283176 21 22 23 24 25 21 C 0.000000 22 C 6.870314 0.000000 23 C 5.156293 8.855151 0.000000 24 C 7.801159 2.544372 9.856008 0.000000 25 C 2.095198 7.689272 5.777295 7.955981 0.000000 26 C 8.865373 3.038847 11.153576 1.404022 9.093842 27 C 7.936357 3.780955 9.838392 1.403582 7.731680 28 C 9.893338 4.422467 12.270822 2.428525 9.907038 29 C 9.067962 4.964160 11.085040 2.427551 8.669308 30 C 9.993637 5.233069 12.249377 2.811834 9.721354 31 C 11.215148 6.639105 13.529109 4.241608 10.791062 32 H 5.003056 4.219153 4.819604 5.695323 6.108596 33 H 3.212687 3.845516 6.159024 4.623724 3.869892 34 H 2.657716 4.569908 5.149122 6.000944 4.149677 35 H 6.443205 4.896869 5.784657 4.926858 6.586419 36 H 6.227956 5.798092 4.371277 6.417180 6.679789 37 H 7.056751 4.639862 5.964371 5.357925 7.660822 38 H 3.728348 5.706690 5.205840 5.651809 3.216568 39 H 4.778464 7.338139 3.369604 7.524267 4.449997 40 H 5.083700 8.489722 2.159892 10.000556 6.409032 41 H 5.887297 9.465658 2.141876 9.927495 5.739154 42 H 1.079268 6.924149 5.219430 8.178675 3.152072 43 H 7.597917 1.078052 9.815602 2.951713 8.485760 44 H 3.137397 8.515730 6.393212 8.530487 1.079093 45 H 9.040977 2.744280 11.383282 2.163147 9.496361 46 H 7.317190 4.043505 8.943593 2.145634 7.002438 47 H 10.756521 5.082350 13.255425 3.409828 10.831003 48 H 9.375813 5.903282 11.250645 3.408694 8.745671 26 27 28 29 30 26 C 0.000000 27 C 2.412939 0.000000 28 C 1.385927 2.788506 0.000000 29 C 2.785727 1.387427 2.422418 0.000000 30 C 2.415980 2.417652 1.403387 1.401998 0.000000 31 C 3.723168 3.726275 2.455892 2.457296 1.429775 32 H 6.817053 6.150794 8.085875 7.531257 8.408134 33 H 5.734414 4.891317 6.823744 6.130302 7.003193 34 H 7.042988 6.444769 8.256671 7.751671 8.579065 35 H 6.255842 4.727808 7.198191 5.913400 7.060118 36 H 7.702449 6.398957 8.764437 7.640073 8.746422 37 H 6.504306 5.567610 7.604586 6.817844 7.750666 38 H 6.991267 5.283549 7.841703 6.360570 7.575291 39 H 8.914973 7.142071 9.814583 8.231533 9.518618 40 H 11.161439 10.279763 12.406551 11.617650 12.625428 41 H 11.306565 9.607720 12.259239 10.706844 11.994709 42 H 9.173306 8.477925 10.282061 9.665451 10.514932 43 H 2.933700 4.323190 4.269512 5.324934 5.312812 44 H 9.666071 8.157313 10.367882 8.972847 10.056681 45 H 1.083271 3.401380 2.129643 3.868854 3.389844 46 H 3.390298 1.081964 3.870419 2.147583 3.400883 47 H 2.146901 3.871464 1.082972 3.403107 2.155444 48 H 3.868813 2.147304 3.403247 1.083094 2.153974 31 32 33 34 35 31 C 0.000000 32 H 9.809397 0.000000 33 H 8.317425 3.294365 0.000000 34 H 9.938827 2.658545 1.774930 0.000000 35 H 8.302453 3.059394 4.232600 4.754374 0.000000 36 H 10.027167 2.499741 4.723030 4.580711 1.774560 37 H 9.060994 2.475988 4.849934 4.905843 1.772059 38 H 8.740764 4.054953 2.573789 3.470213 3.472430 39 H 10.675938 4.279641 4.556434 4.612059 3.545001 40 H 13.988554 4.504335 6.168822 4.682188 6.518700 41 H 13.153388 5.758867 6.632143 6.157227 5.579865 42 H 11.782880 4.960344 3.606341 2.563130 6.870910 43 H 6.648546 5.150745 4.690613 5.348058 5.951311 44 H 11.028951 7.044028 4.760941 5.200436 7.195097 45 H 4.583678 6.848654 5.956654 7.071066 6.716066 46 H 4.602164 5.586353 4.387989 5.939112 3.879433 47 H 2.674241 8.961909 7.720124 9.098182 8.213088 48 H 2.676627 8.059522 6.606619 8.271547 6.130924 36 37 38 39 40 36 H 0.000000 37 H 1.769736 0.000000 38 H 3.997564 4.815357 0.000000 39 H 3.118532 4.677095 2.506937 0.000000 40 H 5.043686 6.215615 6.116346 4.947009 0.000000 41 H 4.502923 6.268103 4.861644 2.495725 4.294223 42 H 6.486421 7.228361 4.549852 5.414258 4.699175 43 H 6.830440 5.599365 6.700834 8.396746 9.313999 44 H 7.375387 8.416765 3.748330 4.866496 7.241257 45 H 8.006399 6.709864 7.522934 9.408405 11.186232 46 H 5.579007 4.967712 4.363337 6.128599 9.537684 47 H 9.744482 8.512006 8.874557 10.869435 13.301426 48 H 7.890105 7.235264 6.436683 8.213865 11.970922 41 42 43 44 45 41 H 0.000000 42 H 6.311322 0.000000 43 H 10.504678 7.578812 0.000000 44 H 6.051398 4.164833 9.313191 0.000000 45 H 11.727625 9.225787 2.278959 10.149768 0.000000 46 H 8.597671 7.925332 4.791455 7.403918 4.293469 47 H 13.305387 11.097239 4.720364 11.298367 2.452662 48 H 10.667314 10.064516 6.343631 8.930313 4.951910 46 47 48 46 H 0.000000 47 H 4.953382 0.000000 48 H 2.479154 4.296806 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): 0.2708261 0.0620965 0.0589552 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 3077.2502420133 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 : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.01D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 5.88D-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= 42390243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3498. Iteration 1 A*A^-1 deviation from orthogonality is 2.63D-15 for 1637 725. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3498. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3069 1685. Error on total polarization charges = 0.01313 SCF Done: E(RB3LYP) = -1795.81559965 A.U. after 16 cycles NFock= 16 Conv=0.38D-08 -V/T= 2.0034 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.90202 -24.71696 -24.70952 -19.13596 -14.42471 Alpha occ. eigenvalues -- -14.36337 -14.33162 -14.32636 -14.32324 -10.28925 Alpha occ. eigenvalues -- -10.28484 -10.27648 -10.25959 -10.25927 -10.24322 Alpha occ. eigenvalues -- -10.24060 -10.23408 -10.22902 -10.22287 -10.22253 Alpha occ. eigenvalues -- -10.21671 -10.21598 -10.21204 -10.20774 -10.20690 Alpha occ. eigenvalues -- -10.20619 -10.20477 -10.20141 -10.19978 -10.19588 Alpha occ. eigenvalues -- -10.17187 -7.98825 -5.95083 -5.94724 -5.94461 Alpha occ. eigenvalues -- -1.25375 -1.24938 -1.10711 -1.05173 -0.99010 Alpha occ. eigenvalues -- -0.93064 -0.92535 -0.89706 -0.89084 -0.86924 Alpha occ. eigenvalues -- -0.83867 -0.82084 -0.81217 -0.78821 -0.78229 Alpha occ. eigenvalues -- -0.77738 -0.76110 -0.74237 -0.68817 -0.67106 Alpha occ. eigenvalues -- -0.65695 -0.65355 -0.65300 -0.64127 -0.62362 Alpha occ. eigenvalues -- -0.61768 -0.60372 -0.58605 -0.57335 -0.56301 Alpha occ. eigenvalues -- -0.55737 -0.55135 -0.53961 -0.53128 -0.51677 Alpha occ. eigenvalues -- -0.51343 -0.50342 -0.49477 -0.49054 -0.48753 Alpha occ. eigenvalues -- -0.48031 -0.47362 -0.46877 -0.46391 -0.45727 Alpha occ. eigenvalues -- -0.45481 -0.45149 -0.44830 -0.44499 -0.44027 Alpha occ. eigenvalues -- -0.42899 -0.41816 -0.41498 -0.41066 -0.40427 Alpha occ. eigenvalues -- -0.39581 -0.38883 -0.38638 -0.38304 -0.38019 Alpha occ. eigenvalues -- -0.37806 -0.37640 -0.37299 -0.36547 -0.36321 Alpha occ. eigenvalues -- -0.34779 -0.34267 -0.31958 -0.31086 -0.30837 Alpha occ. eigenvalues -- -0.30615 -0.29788 -0.29180 -0.28859 -0.28386 Alpha occ. eigenvalues -- -0.28231 -0.26989 -0.24350 Alpha virt. eigenvalues -- -0.08043 -0.05044 -0.04132 -0.03478 -0.02913 Alpha virt. eigenvalues -- -0.02703 -0.01712 -0.01343 -0.00277 -0.00059 Alpha virt. eigenvalues -- 0.00422 0.00589 0.00984 0.01295 0.01544 Alpha virt. eigenvalues -- 0.01765 0.01918 0.02191 0.02255 0.02338 Alpha virt. eigenvalues -- 0.02877 0.03113 0.03810 0.04268 0.04285 Alpha virt. eigenvalues -- 0.04659 0.04818 0.04951 0.05128 0.05886 Alpha virt. eigenvalues -- 0.06196 0.06470 0.06530 0.07177 0.07283 Alpha virt. eigenvalues -- 0.07651 0.07818 0.07916 0.08458 0.08689 Alpha virt. eigenvalues -- 0.08851 0.09015 0.09261 0.09638 0.10096 Alpha virt. eigenvalues -- 0.10211 0.10317 0.10547 0.10860 0.11026 Alpha virt. eigenvalues -- 0.11119 0.11499 0.11612 0.11763 0.11937 Alpha virt. eigenvalues -- 0.12172 0.12285 0.12360 0.12534 0.12734 Alpha virt. eigenvalues -- 0.12784 0.13007 0.13139 0.13273 0.13603 Alpha virt. eigenvalues -- 0.13725 0.13896 0.14111 0.14249 0.14396 Alpha virt. eigenvalues -- 0.14677 0.14893 0.15106 0.15390 0.15683 Alpha virt. eigenvalues -- 0.15842 0.15999 0.16125 0.16413 0.16497 Alpha virt. eigenvalues -- 0.16624 0.17003 0.17222 0.17398 0.17481 Alpha virt. eigenvalues -- 0.17658 0.17982 0.18184 0.18363 0.18816 Alpha virt. eigenvalues -- 0.19048 0.19194 0.19338 0.19539 0.19612 Alpha virt. eigenvalues -- 0.20226 0.20309 0.20636 0.20809 0.21160 Alpha virt. eigenvalues -- 0.21393 0.21456 0.22066 0.22337 0.22429 Alpha virt. eigenvalues -- 0.22665 0.22695 0.23014 0.23198 0.23652 Alpha virt. eigenvalues -- 0.23824 0.23956 0.24133 0.24321 0.24509 Alpha virt. eigenvalues -- 0.24677 0.25272 0.25420 0.25609 0.25675 Alpha virt. eigenvalues -- 0.25924 0.26070 0.26258 0.26467 0.26580 Alpha virt. eigenvalues -- 0.26935 0.27132 0.27508 0.27593 0.27889 Alpha virt. eigenvalues -- 0.27943 0.28063 0.28340 0.28635 0.29026 Alpha virt. eigenvalues -- 0.29089 0.29452 0.29475 0.29725 0.30320 Alpha virt. eigenvalues -- 0.30448 0.30724 0.30875 0.31062 0.31095 Alpha virt. eigenvalues -- 0.31636 0.31947 0.32373 0.32516 0.32939 Alpha virt. eigenvalues -- 0.33026 0.33337 0.33537 0.34117 0.34321 Alpha virt. eigenvalues -- 0.34550 0.34726 0.35051 0.35629 0.35713 Alpha virt. eigenvalues -- 0.36095 0.36389 0.36530 0.36750 0.37483 Alpha virt. eigenvalues -- 0.37941 0.37984 0.38434 0.38828 0.39139 Alpha virt. eigenvalues -- 0.39780 0.40024 0.40324 0.40775 0.40997 Alpha virt. eigenvalues -- 0.41392 0.41502 0.41691 0.42381 0.42997 Alpha virt. eigenvalues -- 0.43321 0.43768 0.43882 0.44097 0.44801 Alpha virt. eigenvalues -- 0.44865 0.45548 0.46507 0.46585 0.47065 Alpha virt. eigenvalues -- 0.47397 0.47842 0.48062 0.49161 0.49750 Alpha virt. eigenvalues -- 0.50378 0.50770 0.51224 0.52633 0.53722 Alpha virt. eigenvalues -- 0.54111 0.54161 0.55070 0.55593 0.55721 Alpha virt. eigenvalues -- 0.56448 0.56901 0.57341 0.57905 0.58186 Alpha virt. eigenvalues -- 0.58530 0.58875 0.59326 0.59691 0.59905 Alpha virt. eigenvalues -- 0.60154 0.60599 0.61608 0.61907 0.62405 Alpha virt. eigenvalues -- 0.62841 0.63149 0.63365 0.63725 0.64064 Alpha virt. eigenvalues -- 0.64190 0.64594 0.65208 0.65445 0.65625 Alpha virt. eigenvalues -- 0.66475 0.66995 0.67688 0.68089 0.68658 Alpha virt. eigenvalues -- 0.68960 0.69064 0.69739 0.70132 0.70229 Alpha virt. eigenvalues -- 0.70579 0.71266 0.71860 0.72127 0.72343 Alpha virt. eigenvalues -- 0.72701 0.73099 0.73825 0.74102 0.74755 Alpha virt. eigenvalues -- 0.75446 0.75729 0.76290 0.76515 0.76702 Alpha virt. eigenvalues -- 0.77019 0.77303 0.77941 0.78315 0.78629 Alpha virt. eigenvalues -- 0.79323 0.79959 0.80281 0.80524 0.81265 Alpha virt. eigenvalues -- 0.81996 0.82262 0.82802 0.83251 0.84262 Alpha virt. eigenvalues -- 0.84465 0.85954 0.86206 0.87040 0.87613 Alpha virt. eigenvalues -- 0.87688 0.88300 0.88882 0.89034 0.89530 Alpha virt. eigenvalues -- 0.89857 0.89968 0.90166 0.90631 0.91157 Alpha virt. eigenvalues -- 0.91851 0.91990 0.92527 0.93076 0.93685 Alpha virt. eigenvalues -- 0.94018 0.94496 0.94758 0.95294 0.95536 Alpha virt. eigenvalues -- 0.96332 0.96809 0.97369 0.97621 0.98057 Alpha virt. eigenvalues -- 0.98747 0.99045 0.99257 1.00408 1.00994 Alpha virt. eigenvalues -- 1.01288 1.01360 1.02396 1.02972 1.03325 Alpha virt. eigenvalues -- 1.03765 1.04612 1.05182 1.05757 1.05880 Alpha virt. eigenvalues -- 1.06060 1.06475 1.07067 1.07939 1.08607 Alpha virt. eigenvalues -- 1.09126 1.10227 1.10523 1.11524 1.12565 Alpha virt. eigenvalues -- 1.13186 1.13828 1.14432 1.15699 1.16149 Alpha virt. eigenvalues -- 1.17434 1.17761 1.18259 1.19111 1.20643 Alpha virt. eigenvalues -- 1.21336 1.23390 1.23811 1.25192 1.27153 Alpha virt. eigenvalues -- 1.27710 1.28012 1.29265 1.29459 1.30279 Alpha virt. eigenvalues -- 1.30609 1.31701 1.32438 1.33404 1.34562 Alpha virt. eigenvalues -- 1.35148 1.36472 1.37405 1.37725 1.38958 Alpha virt. eigenvalues -- 1.39649 1.41420 1.42921 1.43905 1.44075 Alpha virt. eigenvalues -- 1.44847 1.45470 1.46601 1.47402 1.48412 Alpha virt. eigenvalues -- 1.49081 1.49517 1.50068 1.50323 1.50671 Alpha virt. eigenvalues -- 1.51337 1.51837 1.51980 1.52344 1.52851 Alpha virt. eigenvalues -- 1.53763 1.54795 1.54874 1.55247 1.55747 Alpha virt. eigenvalues -- 1.56455 1.57327 1.57955 1.59007 1.59363 Alpha virt. eigenvalues -- 1.59855 1.60385 1.60897 1.61347 1.61587 Alpha virt. eigenvalues -- 1.62479 1.63293 1.64544 1.65101 1.66480 Alpha virt. eigenvalues -- 1.66961 1.67660 1.67922 1.68096 1.68583 Alpha virt. eigenvalues -- 1.69316 1.69625 1.70752 1.71719 1.72172 Alpha virt. eigenvalues -- 1.73048 1.73661 1.73991 1.74391 1.75000 Alpha virt. eigenvalues -- 1.75354 1.75842 1.76078 1.77382 1.78136 Alpha virt. eigenvalues -- 1.78586 1.79173 1.79880 1.81112 1.81905 Alpha virt. eigenvalues -- 1.82739 1.83403 1.84437 1.85836 1.87564 Alpha virt. eigenvalues -- 1.87934 1.88874 1.88938 1.90112 1.90411 Alpha virt. eigenvalues -- 1.91258 1.91939 1.92747 1.93228 1.93882 Alpha virt. eigenvalues -- 1.94922 1.95193 1.95575 1.95883 1.96756 Alpha virt. eigenvalues -- 1.97074 1.97898 1.98536 1.98998 1.99180 Alpha virt. eigenvalues -- 1.99817 2.00880 2.01300 2.02776 2.04737 Alpha virt. eigenvalues -- 2.05085 2.06031 2.06772 2.07545 2.08386 Alpha virt. eigenvalues -- 2.08788 2.09006 2.09823 2.10346 2.11441 Alpha virt. eigenvalues -- 2.11858 2.12380 2.13600 2.13980 2.15221 Alpha virt. eigenvalues -- 2.16192 2.16963 2.19216 2.20632 2.20919 Alpha virt. eigenvalues -- 2.22310 2.23739 2.24716 2.26951 2.27778 Alpha virt. eigenvalues -- 2.28502 2.30809 2.31402 2.31962 2.33547 Alpha virt. eigenvalues -- 2.34074 2.34974 2.35379 2.36146 2.38007 Alpha virt. eigenvalues -- 2.39572 2.41003 2.43207 2.43304 2.44340 Alpha virt. eigenvalues -- 2.44718 2.45631 2.46046 2.46753 2.47045 Alpha virt. eigenvalues -- 2.49138 2.51547 2.52612 2.54688 2.55572 Alpha virt. eigenvalues -- 2.57919 2.59108 2.59860 2.60383 2.60847 Alpha virt. eigenvalues -- 2.62000 2.62537 2.62914 2.63533 2.63951 Alpha virt. eigenvalues -- 2.65421 2.66062 2.66832 2.68485 2.69179 Alpha virt. eigenvalues -- 2.69787 2.70786 2.70881 2.71207 2.72019 Alpha virt. eigenvalues -- 2.72389 2.73464 2.74050 2.74952 2.75591 Alpha virt. eigenvalues -- 2.76161 2.76551 2.77604 2.78782 2.79025 Alpha virt. eigenvalues -- 2.79656 2.80399 2.80819 2.81763 2.82071 Alpha virt. eigenvalues -- 2.82453 2.84073 2.84750 2.85154 2.85965 Alpha virt. eigenvalues -- 2.86253 2.87074 2.88586 2.89489 2.90395 Alpha virt. eigenvalues -- 2.91087 2.91420 2.92418 2.93474 2.95118 Alpha virt. eigenvalues -- 2.95423 2.95937 2.97803 2.98023 2.98530 Alpha virt. eigenvalues -- 2.98650 3.01240 3.02705 3.03572 3.05475 Alpha virt. eigenvalues -- 3.06282 3.07731 3.08154 3.09146 3.10098 Alpha virt. eigenvalues -- 3.11405 3.12876 3.14003 3.14201 3.14748 Alpha virt. eigenvalues -- 3.16862 3.18627 3.19979 3.20288 3.20398 Alpha virt. eigenvalues -- 3.22405 3.25300 3.25877 3.27397 3.29526 Alpha virt. eigenvalues -- 3.33119 3.35340 3.37162 3.38953 3.42721 Alpha virt. eigenvalues -- 3.43260 3.47143 3.49853 3.51838 3.53430 Alpha virt. eigenvalues -- 3.54690 3.56009 3.57377 3.57692 3.61220 Alpha virt. eigenvalues -- 3.63210 3.67173 3.68635 3.70855 3.74078 Alpha virt. eigenvalues -- 3.77106 3.77696 3.78521 3.81429 3.81930 Alpha virt. eigenvalues -- 3.82917 3.84178 3.84591 3.88883 3.90703 Alpha virt. eigenvalues -- 3.91817 3.92549 3.93802 3.94678 3.97018 Alpha virt. eigenvalues -- 3.97921 3.98943 4.00345 4.01326 4.03269 Alpha virt. eigenvalues -- 4.05363 4.06328 4.07538 4.10022 4.11230 Alpha virt. eigenvalues -- 4.12394 4.15374 4.16278 4.18964 4.20396 Alpha virt. eigenvalues -- 4.24011 4.27691 4.33177 4.46652 4.47820 Alpha virt. eigenvalues -- 4.58799 4.61494 4.66382 4.80398 4.81259 Alpha virt. eigenvalues -- 4.82561 4.85875 4.87203 5.07748 5.09391 Alpha virt. eigenvalues -- 5.24031 5.42468 5.50063 5.72108 6.31996 Alpha virt. eigenvalues -- 6.38839 6.42972 6.51460 6.70832 6.79636 Alpha virt. eigenvalues -- 8.06106 17.31045 17.51151 17.54227 23.55323 Alpha virt. eigenvalues -- 23.58653 23.75526 23.77086 23.85486 23.86732 Alpha virt. eigenvalues -- 23.88627 23.89705 23.92400 23.93042 23.93966 Alpha virt. eigenvalues -- 23.94100 23.97145 24.00582 24.01075 24.05657 Alpha virt. eigenvalues -- 24.08169 24.08264 24.09478 24.16172 24.16572 Alpha virt. eigenvalues -- 24.45539 35.47956 35.52600 35.66107 35.67920 Alpha virt. eigenvalues -- 35.88834 50.00678 66.78624 66.82385 189.25039 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 19.967315 -0.006523 0.000017 0.004638 -0.062148 0.485372 2 F -0.006523 8.994245 -0.000795 0.000221 0.012451 -0.000282 3 F 0.000017 -0.000795 9.154270 0.000001 -0.000014 0.000000 4 O 0.004638 0.000221 0.000001 7.846561 0.029990 0.012380 5 N -0.062148 0.012451 -0.000014 0.029990 7.966938 -0.018447 6 N 0.485372 -0.000282 0.000000 0.012380 -0.018447 7.056212 7 N -0.013852 -0.003980 -0.000064 0.072504 0.200869 -0.002691 8 N -0.000026 0.000093 0.000032 -0.000557 0.053322 -0.000487 9 N 0.000031 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 10 C -0.601733 -0.073285 0.002621 0.619964 -0.746011 -0.225326 11 C 0.280904 -0.053825 0.001445 -0.066097 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-0.008355 0.002469 28 C 0.620392 0.001997 0.001207 0.000061 0.001456 -0.000201 29 C -0.335574 -0.010657 -0.010749 -0.000808 -0.016437 0.001266 30 C -11.917784 -0.002060 0.000467 0.000475 -0.000101 -0.000157 31 C 23.675082 -0.000321 -0.000317 0.000110 -0.000689 -0.000047 32 H -0.000321 0.770013 -0.011098 -0.012786 0.009498 -0.033892 33 H -0.000317 -0.011098 0.655276 -0.059318 -0.000496 0.004488 34 H 0.000110 -0.012786 -0.059318 0.597575 -0.000323 -0.000728 35 H -0.000689 0.009498 -0.000496 -0.000323 0.480135 -0.032769 36 H -0.000047 -0.033892 0.004488 -0.000728 -0.032769 0.601375 37 H 0.000302 -0.011186 -0.001915 0.000551 -0.027045 -0.044687 38 H 0.000134 -0.010123 -0.001110 0.006086 0.003683 -0.002945 39 H 0.000000 -0.000632 0.003150 -0.003552 -0.004959 0.001485 40 H 0.000000 -0.002886 0.000035 -0.000687 -0.000077 -0.000918 41 H 0.000000 0.002041 -0.000401 0.001048 0.000559 -0.003673 42 H -0.000003 0.002191 -0.001668 -0.021360 0.000050 -0.000413 43 H 0.000431 0.000014 -0.003943 0.003840 -0.000283 0.000164 44 H 0.000001 -0.000163 -0.000508 0.000404 -0.000017 0.000046 45 H 0.041082 0.000295 -0.000640 -0.000479 0.000191 -0.000057 46 H 0.065827 -0.001411 -0.008467 0.000018 -0.006180 -0.000710 47 H -0.116079 0.000013 0.000011 0.000014 -0.000043 0.000003 48 H -0.126287 0.000085 0.000145 -0.000018 0.000581 0.000060 37 38 39 40 41 42 1 S 0.019096 -0.002852 -0.000346 0.001205 -0.000162 0.004874 2 F -0.000913 -0.000540 0.000929 -0.014611 0.000569 0.000593 3 F -0.000002 -0.000095 0.001103 -0.018178 -0.023673 -0.000099 4 O -0.001500 0.185487 0.017206 -0.000125 0.000152 0.000040 5 N -0.001502 -0.032597 0.002901 -0.001233 -0.002783 -0.131746 6 N -0.006803 -0.013006 0.002774 -0.000152 -0.000073 0.000248 7 N -0.002629 0.014055 -0.017854 -0.001917 -0.000715 0.002806 8 N 0.000019 0.005754 -0.000862 0.000308 0.000244 -0.062937 9 N -0.000001 0.000000 -0.000000 -0.000000 -0.000000 0.000000 10 C -0.183191 0.172486 -0.060951 0.022050 0.048919 -0.022234 11 C 0.031671 -0.100079 0.059948 0.000983 0.009056 0.007039 12 C 0.022450 -0.155149 0.003839 0.007490 0.026286 0.055490 13 C -0.036599 0.135521 -0.095331 0.054382 -0.004468 -0.027293 14 C 0.417329 0.024846 0.002902 0.005737 -0.000276 -0.000688 15 C 0.122550 0.037396 0.025295 -0.008483 0.005497 -0.000227 16 C -0.001367 0.013579 0.061734 -0.289638 -0.024446 0.019114 17 C -0.025411 0.027903 0.345664 0.047271 -0.014860 -0.007057 18 C -0.012203 -0.054355 0.005957 -0.000765 -0.000275 0.004471 19 C 0.018445 -0.025835 0.104744 0.774181 -0.074703 0.009308 20 C 0.001783 0.020467 -0.170909 -0.043294 0.569942 -0.000702 21 C 0.000683 -0.002542 0.009182 -0.001559 -0.000241 0.452394 22 C -0.014852 0.010728 -0.001010 -0.000329 0.000069 -0.001551 23 C -0.006634 0.014944 0.018878 -0.285768 -0.225710 0.005513 24 C -0.005316 -0.008416 -0.000743 -0.000022 -0.000006 -0.000150 25 C -0.000155 -0.011151 0.001911 -0.000059 -0.002177 0.028592 26 C -0.002728 -0.002035 0.000076 -0.000022 -0.000007 0.000115 27 C 0.013203 0.001113 0.000890 0.000049 0.000017 -0.000088 28 C -0.000795 -0.000191 -0.000032 -0.000001 -0.000001 -0.000007 29 C 0.005382 0.000583 0.000870 0.000009 0.000001 -0.000040 30 C 0.001224 0.001218 -0.000012 0.000000 0.000002 -0.000024 31 C 0.000302 0.000134 0.000000 0.000000 0.000000 -0.000003 32 H -0.011186 -0.010123 -0.000632 -0.002886 0.002041 0.002191 33 H -0.001915 -0.001110 0.003150 0.000035 -0.000401 -0.001668 34 H 0.000551 0.006086 -0.003552 -0.000687 0.001048 -0.021360 35 H -0.027045 0.003683 -0.004959 -0.000077 0.000559 0.000050 36 H -0.044687 -0.002945 0.001485 -0.000918 -0.003673 -0.000413 37 H 0.562266 -0.001358 0.001789 0.000245 0.000194 -0.000033 38 H -0.001358 0.437193 -0.009994 -0.000022 0.000658 0.000406 39 H 0.001789 -0.009994 0.493388 0.002331 -0.019601 0.000843 40 H 0.000245 -0.000022 0.002331 0.499421 -0.002078 -0.000319 41 H 0.000194 0.000658 -0.019601 -0.002078 0.498776 -0.000308 42 H -0.000033 0.000406 0.000843 -0.000319 -0.000308 0.498095 43 H -0.001133 0.000107 -0.000025 -0.000011 0.000001 -0.000033 44 H 0.000015 -0.001270 0.000092 0.000003 -0.000094 0.000460 45 H 0.000326 0.000028 0.000011 0.000001 -0.000000 0.000008 46 H 0.002184 -0.005029 0.000679 0.000002 -0.000028 0.000040 47 H -0.000030 -0.000018 -0.000000 -0.000000 0.000000 -0.000000 48 H -0.000121 0.000162 -0.000014 -0.000000 -0.000000 0.000000 43 44 45 46 47 48 1 S -0.146901 -0.000026 0.049403 0.013432 -0.003032 -0.000665 2 F -0.000059 0.000027 0.000001 -0.000031 -0.000000 0.000000 3 F -0.000000 0.000002 -0.000000 0.000000 0.000000 -0.000000 4 O -0.000310 -0.000945 0.000020 0.002108 -0.000003 -0.000142 5 N -0.000831 -0.002936 -0.000119 -0.001591 0.000004 -0.000062 6 N -0.010015 0.000107 0.002166 0.036046 -0.000132 -0.001494 7 N -0.000011 -0.069674 0.000068 -0.002359 -0.000004 0.000052 8 N 0.000013 -0.072077 -0.000004 -0.000056 0.000000 0.000000 9 N 0.000007 -0.000000 -0.000523 -0.001043 0.001405 0.002424 10 C 0.012684 0.019937 0.001936 0.015280 0.000111 0.000610 11 C -0.018911 0.002250 0.000371 -0.009217 0.000077 0.000858 12 C -0.003495 -0.011294 -0.000852 0.004934 0.000005 -0.000715 13 C 0.005803 0.001652 -0.000226 -0.004652 0.000022 0.000128 14 C 0.003080 0.000474 -0.000256 0.000216 -0.000006 0.000791 15 C 0.172723 -0.000114 -0.055667 -0.001100 0.004022 -0.003378 16 C 0.000320 -0.002503 0.000072 -0.006660 -0.000002 0.000088 17 C -0.001684 -0.005554 0.000117 0.005493 -0.000004 -0.000243 18 C -0.183015 0.000330 0.016948 -0.054616 -0.008120 0.002868 19 C -0.000591 0.000089 0.000022 0.000303 0.000000 -0.000002 20 C -0.000159 -0.002740 -0.000006 0.001235 -0.000000 -0.000050 21 C -0.000668 0.030320 0.000042 0.000296 -0.000002 -0.000015 22 C 0.564737 -0.000044 -0.079147 0.020382 0.021155 -0.000477 23 C 0.000069 -0.000369 -0.000002 -0.000215 -0.000000 0.000002 24 C -0.039423 0.000147 -0.026929 -0.230941 0.041036 0.093901 25 C -0.000008 0.441751 0.000010 0.000070 0.000001 0.000012 26 C -0.005642 0.000010 0.393074 -0.030784 -0.021329 0.026838 27 C -0.061527 -0.000075 0.003528 0.422325 0.017850 0.012730 28 C -0.017417 0.000007 0.090616 -0.053576 0.250614 0.073506 29 C -0.011566 -0.000099 -0.037973 0.245219 0.072151 0.195872 30 C -0.004984 -0.000006 -0.029572 -0.062399 0.030391 0.005645 31 C 0.000431 0.000001 0.041082 0.065827 -0.116079 -0.126287 32 H 0.000014 -0.000163 0.000295 -0.001411 0.000013 0.000085 33 H -0.003943 -0.000508 -0.000640 -0.008467 0.000011 0.000145 34 H 0.003840 0.000404 -0.000479 0.000018 0.000014 -0.000018 35 H -0.000283 -0.000017 0.000191 -0.006180 -0.000043 0.000581 36 H 0.000164 0.000046 -0.000057 -0.000710 0.000003 0.000060 37 H -0.001133 0.000015 0.000326 0.002184 -0.000030 -0.000121 38 H 0.000107 -0.001270 0.000028 -0.005029 -0.000018 0.000162 39 H -0.000025 0.000092 0.000011 0.000679 -0.000000 -0.000014 40 H -0.000011 0.000003 0.000001 0.000002 -0.000000 -0.000000 41 H 0.000001 -0.000094 -0.000000 -0.000028 0.000000 -0.000000 42 H -0.000033 0.000460 0.000008 0.000040 -0.000000 0.000000 43 H 0.440723 -0.000002 -0.021077 0.001759 0.004608 -0.000296 44 H -0.000002 0.479255 0.000000 0.000007 0.000000 0.000002 45 H -0.021077 0.000000 0.596186 -0.007826 -0.035041 0.004077 46 H 0.001759 0.000007 -0.007826 0.543377 0.004324 -0.034664 47 H 0.004608 0.000000 -0.035041 0.004324 0.513802 -0.004793 48 H -0.000296 0.000002 0.004077 -0.034664 -0.004793 0.515630 Mulliken charges: 1 1 S -0.127907 2 F -0.119532 3 F -0.169878 4 O -0.162339 5 N 0.181211 6 N 0.354376 7 N -0.145430 8 N -0.171797 9 N -0.209034 10 C 0.992277 11 C 0.041410 12 C -1.166856 13 C 0.812316 14 C -0.899459 15 C 0.287447 16 C -1.339362 17 C 0.057611 18 C -0.187005 19 C 0.311961 20 C -0.147960 21 C -0.019455 22 C -0.145450 23 C -0.830511 24 C 1.127677 25 C -0.094025 26 C -0.494640 27 C -0.234823 28 C -0.710582 29 C -0.755542 30 C 2.019731 31 C -1.814142 32 H 0.244125 33 H 0.323807 34 H 0.245575 35 H 0.198269 36 H 0.143394 37 H 0.168399 38 H 0.326177 39 H 0.216255 40 H 0.257448 41 H 0.236728 42 H 0.186294 43 H 0.322936 44 H 0.193123 45 H 0.095797 46 H 0.138000 47 H 0.227018 48 H 0.236369 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.127907 2 F -0.119532 3 F -0.169878 4 O 0.163837 5 N 0.181211 6 N 0.354376 7 N -0.145430 8 N -0.171797 9 N -0.209034 10 C 0.992277 11 C 0.285535 12 C -0.597474 13 C 0.812316 14 C -0.389397 15 C 0.287447 16 C -1.339362 17 C 0.273866 18 C -0.187005 19 C 0.569410 20 C 0.088768 21 C 0.166838 22 C 0.177486 23 C -0.830511 24 C 1.127677 25 C 0.099098 26 C -0.398843 27 C -0.096823 28 C -0.483563 29 C -0.519173 30 C 2.019731 31 C -1.814142 Electronic spatial extent (au): = 17589.9027 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.7376 Y= -3.2777 Z= 4.5460 Tot= 7.3386 Quadrupole moment (field-independent basis, Debye-Ang): XX= -260.9206 YY= -196.0148 ZZ= -172.8914 XY= -5.9652 XZ= 25.1298 YZ= -6.0996 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -50.9783 YY= 13.9274 ZZ= 37.0509 XY= -5.9652 XZ= 25.1298 YZ= -6.0996 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -579.7817 YYY= 5.2329 ZZZ= -44.6197 XYY= 17.0099 XXY= -136.7840 XXZ= 215.3707 XZZ= -24.7923 YZZ= 14.8302 YYZ= -40.3156 XYZ= 24.8343 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -26890.2849 YYYY= -3228.1140 ZZZZ= -1997.4925 XXXY= -851.0886 XXXZ= 1539.7495 YYYX= 348.5003 YYYZ= 11.7321 ZZZX= 31.5199 ZZZY= 142.3011 XXYY= -4091.5644 XXZZ= -3519.8342 YYZZ= -862.2032 XXYZ= 62.0838 YYXZ= 63.5960 ZZXY= -49.4889 N-N= 3.077250242013D+03 E-N=-1.036250476436D+04 KE= 1.789726889592D+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 0.000666751 0.000343189 -0.000797648 2 9 -0.000170393 -0.000175289 -0.000483328 3 9 -0.002048881 -0.000339604 -0.000471849 4 8 0.000838897 0.000877846 -0.001078951 5 7 -0.001236956 0.000794028 0.000755806 6 7 0.000422468 0.000223424 -0.000962839 7 7 -0.000599386 0.000940681 0.000282733 8 7 -0.000093001 0.000691375 -0.000643941 9 7 0.000785130 0.000264478 -0.000346397 10 6 -0.000827915 -0.000608954 0.001361046 11 6 -0.000246359 -0.000043513 0.000285249 12 6 0.000100739 -0.000679340 0.000416552 13 6 0.000090149 0.000031473 -0.000293637 14 6 -0.000154311 -0.000066406 0.000218038 15 6 -0.001023160 -0.000484640 0.001265022 16 6 0.000068330 -0.000078712 0.000528885 17 6 0.000351700 0.000010964 0.000197827 18 6 0.000189225 -0.000037651 0.000447094 19 6 -0.000418364 -0.000088351 -0.000005915 20 6 -0.000698976 -0.000021458 -0.000424015 21 6 0.001021634 -0.002799214 0.001441645 22 6 -0.000011961 -0.000113662 0.000036109 23 6 0.002983640 0.000477935 0.000757018 24 6 -0.000342105 -0.000039181 0.000121764 25 6 0.000877182 0.000829174 -0.001940528 26 6 0.000325916 -0.000224832 0.000683346 27 6 0.000213048 0.000078441 -0.000135681 28 6 0.000720288 -0.000063181 0.000483426 29 6 -0.000104198 0.000389490 -0.001224731 30 6 -0.000167378 -0.000058643 0.000096516 31 6 -0.001398853 -0.000429206 0.000539556 32 1 0.000244726 0.000056161 -0.000301122 33 1 -0.000234990 0.000215649 0.000276371 34 1 0.000184749 0.000206786 -0.000210024 35 1 -0.000035896 -0.000302531 -0.000225501 36 1 0.000078112 -0.000006111 0.000010534 37 1 -0.000071386 0.000089844 0.000019757 38 1 -0.000460989 -0.000062571 -0.000224037 39 1 -0.000428529 0.000043737 -0.000188223 40 1 0.000044404 -0.000011551 0.000128408 41 1 0.000211667 0.000044868 -0.000136146 42 1 0.000194067 -0.000034814 -0.000062449 43 1 0.000007235 -0.000058428 0.000118221 44 1 0.000026176 0.000028018 -0.000133942 45 1 0.000101347 0.000137329 -0.000164898 46 1 0.000493712 0.000206736 -0.000250728 47 1 -0.000222668 -0.000112965 0.000229914 48 1 -0.000244641 -0.000040820 0.000005693 ------------------------------------------------------------------- Cartesian Forces: Max 0.002983640 RMS 0.000631058 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002191393 RMS 0.000396709 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 0.00251 0.00618 Eigenvalues --- 0.00931 0.01108 0.01168 0.01329 0.01504 Eigenvalues --- 0.01566 0.01603 0.01695 0.01695 0.01752 Eigenvalues --- 0.01927 0.02043 0.02053 0.02113 0.02119 Eigenvalues --- 0.02136 0.02141 0.02152 0.02155 0.02156 Eigenvalues --- 0.02187 0.02195 0.02200 0.02219 0.02227 Eigenvalues --- 0.02238 0.02279 0.02284 0.02287 0.02337 Eigenvalues --- 0.02445 0.02491 0.02522 0.03629 0.04221 Eigenvalues --- 0.04770 0.04934 0.05378 0.05521 0.05632 Eigenvalues --- 0.05787 0.06199 0.06951 0.09438 0.12798 Eigenvalues --- 0.15999 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16500 Eigenvalues --- 0.16993 0.17001 0.18452 0.22000 0.22030 Eigenvalues --- 0.22377 0.22963 0.23136 0.23506 0.23674 Eigenvalues --- 0.23977 0.24000 0.24617 0.24991 0.24997 Eigenvalues --- 0.24998 0.24999 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25721 0.27336 0.28189 Eigenvalues --- 0.28529 0.28616 0.31231 0.32415 0.34535 Eigenvalues --- 0.34566 0.34630 0.34745 0.34950 0.35037 Eigenvalues --- 0.35253 0.35602 0.35623 0.35638 0.35720 Eigenvalues --- 0.35758 0.35793 0.35804 0.36083 0.36104 Eigenvalues --- 0.36231 0.37281 0.41022 0.41414 0.42107 Eigenvalues --- 0.42679 0.43069 0.43349 0.45048 0.45128 Eigenvalues --- 0.46382 0.46413 0.46915 0.46949 0.47349 Eigenvalues --- 0.47612 0.47910 0.48199 0.48567 0.50573 Eigenvalues --- 0.51523 0.52542 0.53947 0.54884 0.57610 Eigenvalues --- 0.60759 0.65860 1.30416 RFO step: Lambda=-3.41642013D-04 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.06977756 RMS(Int)= 0.00150737 Iteration 2 RMS(Cart)= 0.00272366 RMS(Int)= 0.00000319 Iteration 3 RMS(Cart)= 0.00000374 RMS(Int)= 0.00000254 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000254 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33858 -0.00057 0.00000 -0.00191 -0.00191 3.33667 R2 3.25930 -0.00055 0.00000 -0.00194 -0.00194 3.25735 R3 2.58359 -0.00049 0.00000 -0.00094 -0.00094 2.58265 R4 2.55235 0.00213 0.00000 0.00388 0.00388 2.55623 R5 2.67242 0.00152 0.00000 0.00350 0.00350 2.67592 R6 1.84084 0.00001 0.00000 0.00002 0.00002 1.84086 R7 2.56966 0.00111 0.00000 0.00187 0.00187 2.57153 R8 2.75425 0.00035 0.00000 0.00095 0.00095 2.75519 R9 2.54916 -0.00157 0.00000 -0.00293 -0.00293 2.54623 R10 2.44569 0.00140 0.00000 0.00216 0.00216 2.44785 R11 2.61087 0.00093 0.00000 0.00202 0.00202 2.61289 R12 2.50364 -0.00067 0.00000 -0.00113 -0.00113 2.50251 R13 2.49827 0.00219 0.00000 0.00370 0.00370 2.50197 R14 2.56360 0.00089 0.00000 0.00183 0.00183 2.56543 R15 2.18461 0.00090 0.00000 0.00069 0.00069 2.18530 R16 2.97409 0.00040 0.00000 0.00154 0.00154 2.97563 R17 2.93613 0.00029 0.00000 0.00107 0.00107 2.93720 R18 2.91728 0.00011 0.00000 0.00038 0.00038 2.91765 R19 2.90811 0.00015 0.00000 0.00052 0.00052 2.90863 R20 2.85573 0.00043 0.00000 0.00137 0.00137 2.85710 R21 2.06436 -0.00038 0.00000 -0.00109 -0.00109 2.06327 R22 2.06092 -0.00016 0.00000 -0.00046 -0.00046 2.06046 R23 2.05614 -0.00032 0.00000 -0.00091 -0.00091 2.05523 R24 2.63559 0.00022 0.00000 0.00049 0.00049 2.63609 R25 2.64390 0.00028 0.00000 0.00063 0.00063 2.64453 R26 2.05756 0.00002 0.00000 0.00006 0.00006 2.05761 R27 2.06279 -0.00007 0.00000 -0.00021 -0.00021 2.06258 R28 2.06386 -0.00010 0.00000 -0.00029 -0.00029 2.06357 R29 2.61702 -0.00007 0.00000 -0.00015 -0.00015 2.61687 R30 2.63115 0.00003 0.00000 0.00006 0.00006 2.63121 R31 2.04390 -0.00012 0.00000 -0.00034 -0.00034 2.04355 R32 2.59389 -0.00016 0.00000 -0.00040 -0.00041 2.59349 R33 2.78567 0.00015 0.00000 0.00043 0.00043 2.78610 R34 2.61831 -0.00012 0.00000 -0.00027 -0.00027 2.61804 R35 2.04407 0.00007 0.00000 0.00019 0.00019 2.04426 R36 2.61666 -0.00011 0.00000 -0.00025 -0.00025 2.61641 R37 2.04522 0.00006 0.00000 0.00016 0.00016 2.04538 R38 2.03952 -0.00012 0.00000 -0.00032 -0.00032 2.03920 R39 2.03722 0.00010 0.00000 0.00027 0.00027 2.03750 R40 2.65322 0.00059 0.00000 0.00132 0.00132 2.65454 R41 2.65239 0.00081 0.00000 0.00180 0.00180 2.65418 R42 2.03919 0.00011 0.00000 0.00031 0.00031 2.03950 R43 2.61902 -0.00021 0.00000 -0.00044 -0.00044 2.61858 R44 2.04709 -0.00020 0.00000 -0.00057 -0.00057 2.04651 R45 2.62186 -0.00027 0.00000 -0.00057 -0.00057 2.62129 R46 2.04462 -0.00027 0.00000 -0.00075 -0.00075 2.04387 R47 2.65202 0.00054 0.00000 0.00120 0.00120 2.65322 R48 2.04652 -0.00005 0.00000 -0.00015 -0.00015 2.04637 R49 2.64939 0.00038 0.00000 0.00084 0.00084 2.65023 R50 2.04675 -0.00003 0.00000 -0.00008 -0.00008 2.04667 R51 2.70188 -0.00066 0.00000 -0.00161 -0.00161 2.70027 A1 1.55521 0.00063 0.00000 0.00193 0.00194 1.55715 A2 1.89343 -0.00011 0.00000 -0.00066 -0.00066 1.89277 A3 2.10266 -0.00010 0.00000 -0.00018 -0.00018 2.10247 A4 1.90360 0.00034 0.00000 0.00095 0.00095 1.90455 A5 2.27691 -0.00024 0.00000 -0.00075 -0.00075 2.27616 A6 1.96900 -0.00039 0.00000 -0.00074 -0.00074 1.96826 A7 1.79505 0.00099 0.00000 0.00345 0.00346 1.79851 A8 1.79622 0.00081 0.00000 0.00450 0.00450 1.80072 A9 1.87065 0.00044 0.00000 0.00382 0.00382 1.87446 A10 1.90324 -0.00017 0.00000 -0.00103 -0.00103 1.90221 A11 1.92677 -0.00027 0.00000 -0.00285 -0.00285 1.92392 A12 1.92234 -0.00013 0.00000 0.00013 0.00013 1.92247 A13 1.90373 -0.00019 0.00000 -0.00110 -0.00110 1.90263 A14 1.93604 0.00032 0.00000 0.00111 0.00111 1.93715 A15 1.94475 0.00019 0.00000 0.00274 0.00273 1.94748 A16 1.97876 0.00016 0.00000 0.00349 0.00348 1.98224 A17 1.85505 -0.00011 0.00000 -0.00235 -0.00234 1.85270 A18 1.91929 -0.00005 0.00000 0.00184 0.00182 1.92111 A19 1.89576 -0.00021 0.00000 -0.00487 -0.00487 1.89089 A20 1.86573 -0.00001 0.00000 -0.00164 -0.00164 1.86410 A21 1.96147 -0.00012 0.00000 -0.00035 -0.00035 1.96112 A22 1.88892 -0.00032 0.00000 -0.00399 -0.00399 1.88493 A23 1.87384 0.00015 0.00000 0.00171 0.00171 1.87554 A24 1.89014 0.00034 0.00000 0.00213 0.00212 1.89227 A25 1.94382 0.00006 0.00000 0.00166 0.00166 1.94548 A26 1.90439 -0.00014 0.00000 -0.00141 -0.00141 1.90298 A27 2.15451 -0.00013 0.00000 -0.00058 -0.00058 2.15393 A28 2.10633 0.00016 0.00000 0.00058 0.00057 2.10690 A29 2.02225 -0.00003 0.00000 -0.00002 -0.00002 2.02223 A30 1.92487 0.00058 0.00000 0.00412 0.00412 1.92899 A31 1.93360 -0.00005 0.00000 -0.00050 -0.00050 1.93310 A32 1.91642 -0.00017 0.00000 -0.00138 -0.00138 1.91503 A33 1.90156 -0.00022 0.00000 -0.00075 -0.00075 1.90082 A34 1.89690 -0.00017 0.00000 -0.00066 -0.00066 1.89624 A35 1.88973 0.00001 0.00000 -0.00093 -0.00093 1.88880 A36 1.97713 -0.00033 0.00000 -0.00097 -0.00097 1.97615 A37 2.10382 -0.00013 0.00000 -0.00078 -0.00078 2.10304 A38 2.20181 0.00046 0.00000 0.00158 0.00157 2.20338 A39 2.08437 0.00010 0.00000 0.00036 0.00036 2.08473 A40 2.03276 -0.00010 0.00000 -0.00041 -0.00041 2.03234 A41 2.16605 -0.00000 0.00000 0.00006 0.00005 2.16611 A42 2.13520 0.00005 0.00000 0.00036 0.00036 2.13556 A43 2.05721 0.00043 0.00000 0.00266 0.00266 2.05987 A44 2.09073 -0.00048 0.00000 -0.00299 -0.00299 2.08774 A45 1.99547 0.00009 0.00000 0.00038 0.00038 1.99585 A46 2.07692 0.00094 0.00000 0.00375 0.00375 2.08067 A47 2.21079 -0.00103 0.00000 -0.00412 -0.00412 2.20667 A48 2.04518 -0.00020 0.00000 -0.00094 -0.00094 2.04424 A49 2.11382 -0.00002 0.00000 -0.00027 -0.00027 2.11355 A50 2.12418 0.00022 0.00000 0.00121 0.00121 2.12539 A51 2.06758 -0.00031 0.00000 -0.00137 -0.00137 2.06621 A52 2.12107 -0.00010 0.00000 -0.00090 -0.00090 2.12018 A53 2.09453 0.00041 0.00000 0.00227 0.00227 2.09680 A54 1.92894 -0.00083 0.00000 -0.00344 -0.00344 1.92551 A55 2.14657 0.00026 0.00000 0.00077 0.00077 2.14734 A56 2.20766 0.00057 0.00000 0.00267 0.00267 2.21033 A57 1.92792 0.00000 0.00000 -0.00060 -0.00060 1.92732 A58 2.10363 -0.00008 0.00000 -0.00022 -0.00022 2.10341 A59 2.25162 0.00008 0.00000 0.00082 0.00082 2.25244 A60 2.06792 -0.00018 0.00000 -0.00072 -0.00072 2.06721 A61 2.08516 -0.00031 0.00000 -0.00120 -0.00120 2.08397 A62 2.13010 0.00049 0.00000 0.00191 0.00191 2.13201 A63 2.12608 -0.00089 0.00000 -0.00360 -0.00360 2.12248 A64 2.08879 0.00083 0.00000 0.00330 0.00330 2.09210 A65 2.06831 0.00006 0.00000 0.00030 0.00030 2.06860 A66 2.00094 -0.00131 0.00000 -0.00547 -0.00547 1.99547 A67 2.12537 0.00058 0.00000 0.00227 0.00227 2.12763 A68 2.15687 0.00073 0.00000 0.00320 0.00320 2.16007 A69 2.11223 -0.00006 0.00000 -0.00018 -0.00018 2.11205 A70 2.09953 0.00014 0.00000 0.00078 0.00078 2.10031 A71 2.07139 -0.00008 0.00000 -0.00059 -0.00059 2.07080 A72 2.10947 0.00018 0.00000 0.00087 0.00087 2.11035 A73 2.07340 0.00045 0.00000 0.00292 0.00292 2.07631 A74 2.10031 -0.00063 0.00000 -0.00379 -0.00379 2.09653 A75 2.09489 -0.00033 0.00000 -0.00144 -0.00144 2.09345 A76 2.10004 -0.00018 0.00000 -0.00142 -0.00142 2.09861 A77 2.08825 0.00051 0.00000 0.00286 0.00286 2.09111 A78 2.09716 -0.00056 0.00000 -0.00246 -0.00246 2.09470 A79 2.09830 0.00003 0.00000 -0.00034 -0.00034 2.09796 A80 2.08772 0.00053 0.00000 0.00280 0.00280 2.09052 A81 2.08429 0.00071 0.00000 0.00291 0.00291 2.08721 A82 2.09760 -0.00026 0.00000 -0.00105 -0.00105 2.09655 A83 2.10129 -0.00046 0.00000 -0.00186 -0.00186 2.09943 A84 3.14024 -0.00000 0.00000 -0.00007 -0.00007 3.14017 A85 3.14117 -0.00001 0.00000 -0.00051 -0.00051 3.14065 D1 0.00873 -0.00002 0.00000 -0.00062 -0.00062 0.00812 D2 3.12069 -0.00008 0.00000 -0.00627 -0.00626 3.11443 D3 -0.00681 0.00004 0.00000 0.00189 0.00189 -0.00492 D4 3.13155 0.00002 0.00000 0.00121 0.00121 3.13276 D5 -2.73815 -0.00034 0.00000 -0.02020 -0.02020 -2.75835 D6 -0.65750 -0.00034 0.00000 -0.01843 -0.01843 -0.67593 D7 1.47368 -0.00022 0.00000 -0.01955 -0.01955 1.45413 D8 3.13525 -0.00001 0.00000 0.00038 0.00037 3.13563 D9 -0.00072 -0.00007 0.00000 -0.00340 -0.00341 -0.00413 D10 -1.02239 -0.00005 0.00000 -0.00168 -0.00168 -1.02407 D11 1.06404 0.00009 0.00000 -0.00189 -0.00189 1.06215 D12 3.11753 -0.00016 0.00000 -0.00472 -0.00472 3.11280 D13 2.11223 0.00002 0.00000 0.00302 0.00302 2.11525 D14 -2.08453 0.00017 0.00000 0.00282 0.00282 -2.08172 D15 -0.03105 -0.00008 0.00000 -0.00002 -0.00002 -0.03107 D16 -0.00305 0.00007 0.00000 0.00366 0.00365 0.00060 D17 -3.13993 0.00008 0.00000 0.00382 0.00382 -3.13612 D18 -3.13828 0.00000 0.00000 -0.00063 -0.00064 -3.13892 D19 0.00802 0.00001 0.00000 -0.00047 -0.00047 0.00755 D20 -0.00810 0.00000 0.00000 -0.00084 -0.00084 -0.00894 D21 -3.11808 0.00008 0.00000 0.00524 0.00524 -3.11284 D22 0.00273 0.00003 0.00000 0.00240 0.00240 0.00513 D23 -3.13428 -0.00000 0.00000 -0.00004 -0.00005 -3.13432 D24 0.00430 0.00004 0.00000 0.00216 0.00216 0.00646 D25 3.14113 0.00005 0.00000 0.00216 0.00216 -3.13990 D26 0.00529 -0.00004 0.00000 -0.00215 -0.00215 0.00313 D27 -3.14122 -0.00005 0.00000 -0.00233 -0.00233 3.13963 D28 -0.00609 0.00000 0.00000 -0.00007 -0.00007 -0.00616 D29 3.14036 -0.00001 0.00000 -0.00006 -0.00006 3.14030 D30 -0.87591 -0.00019 0.00000 -0.04184 -0.04184 -0.91775 D31 1.30047 0.00002 0.00000 -0.03448 -0.03447 1.26599 D32 -2.93822 0.00002 0.00000 -0.03605 -0.03605 -2.97428 D33 -2.94422 -0.00018 0.00000 -0.04291 -0.04292 -2.98714 D34 -0.76785 0.00004 0.00000 -0.03555 -0.03555 -0.80340 D35 1.27665 0.00004 0.00000 -0.03713 -0.03713 1.23952 D36 1.21029 -0.00036 0.00000 -0.04366 -0.04366 1.16663 D37 -2.89652 -0.00015 0.00000 -0.03629 -0.03629 -2.93281 D38 -0.85202 -0.00015 0.00000 -0.03787 -0.03787 -0.88990 D39 1.15626 -0.00045 0.00000 -0.04857 -0.04857 1.10769 D40 -0.92946 -0.00021 0.00000 -0.04480 -0.04480 -0.97426 D41 -3.02357 -0.00029 0.00000 -0.04544 -0.04544 -3.06901 D42 -3.07873 -0.00009 0.00000 -0.04447 -0.04448 -3.12320 D43 1.11874 0.00015 0.00000 -0.04071 -0.04071 1.07804 D44 -0.97537 0.00007 0.00000 -0.04135 -0.04135 -1.01671 D45 -0.96931 -0.00021 0.00000 -0.04504 -0.04504 -1.01436 D46 -3.05503 0.00004 0.00000 -0.04127 -0.04127 -3.09630 D47 1.13405 -0.00005 0.00000 -0.04191 -0.04191 1.09213 D48 -3.07895 -0.00008 0.00000 -0.08001 -0.08001 3.12423 D49 0.07866 -0.00005 0.00000 -0.07830 -0.07830 0.00036 D50 1.15317 -0.00034 0.00000 -0.08234 -0.08234 1.07084 D51 -1.97241 -0.00032 0.00000 -0.08062 -0.08062 -2.05303 D52 -0.96720 -0.00026 0.00000 -0.08248 -0.08248 -1.04968 D53 2.19041 -0.00023 0.00000 -0.08077 -0.08077 2.10964 D54 1.12500 0.00018 0.00000 0.00827 0.00827 1.13328 D55 -0.98177 0.00009 0.00000 0.00681 0.00681 -0.97496 D56 -3.06828 0.00023 0.00000 0.00916 0.00916 -3.05912 D57 -1.08433 -0.00014 0.00000 0.00027 0.00027 -1.08407 D58 3.09208 -0.00022 0.00000 -0.00120 -0.00120 3.09088 D59 1.00557 -0.00009 0.00000 0.00116 0.00115 1.00673 D60 -3.12050 0.00003 0.00000 0.00402 0.00402 -3.11649 D61 1.05591 -0.00005 0.00000 0.00255 0.00255 1.05846 D62 -1.03060 0.00008 0.00000 0.00490 0.00490 -1.02569 D63 1.92568 -0.00009 0.00000 0.00054 0.00054 1.92622 D64 -1.24964 -0.00017 0.00000 -0.00594 -0.00594 -1.25558 D65 -2.16744 0.00025 0.00000 0.00827 0.00827 -2.15917 D66 0.94043 0.00017 0.00000 0.00179 0.00179 0.94222 D67 -0.11256 -0.00003 0.00000 0.00252 0.00252 -0.11004 D68 2.99531 -0.00012 0.00000 -0.00396 -0.00396 2.99135 D69 0.01345 -0.00013 0.00000 -0.00559 -0.00559 0.00786 D70 -3.13028 -0.00001 0.00000 -0.00000 -0.00000 -3.13029 D71 3.13974 -0.00016 0.00000 -0.00722 -0.00722 3.13252 D72 -0.00400 -0.00003 0.00000 -0.00163 -0.00163 -0.00563 D73 3.13012 0.00002 0.00000 0.00060 0.00060 3.13073 D74 -0.00183 -0.00005 0.00000 -0.00257 -0.00257 -0.00440 D75 0.00338 0.00004 0.00000 0.00220 0.00220 0.00558 D76 -3.12857 -0.00002 0.00000 -0.00098 -0.00098 -3.12955 D77 -3.14152 0.00012 0.00000 0.00555 0.00555 -3.13597 D78 0.00101 0.00010 0.00000 0.00459 0.00458 0.00560 D79 0.00216 -0.00000 0.00000 0.00012 0.00012 0.00228 D80 -3.13849 -0.00002 0.00000 -0.00085 -0.00085 -3.13934 D81 -0.00106 -0.00002 0.00000 -0.00125 -0.00125 -0.00231 D82 -3.14135 -0.00002 0.00000 -0.00096 -0.00096 3.14088 D83 3.13071 0.00005 0.00000 0.00201 0.00201 3.13272 D84 -0.00958 0.00005 0.00000 0.00230 0.00229 -0.00728 D85 0.00398 -0.00005 0.00000 -0.00281 -0.00281 0.00116 D86 -3.13403 -0.00004 0.00000 -0.00206 -0.00206 -3.13609 D87 3.14056 -0.00001 0.00000 -0.00013 -0.00013 3.14043 D88 0.00256 0.00001 0.00000 0.00062 0.00062 0.00318 D89 -3.02069 -0.00000 0.00000 -0.00044 -0.00044 -3.02113 D90 0.12211 0.00000 0.00000 -0.00012 -0.00012 0.12199 D91 0.12611 -0.00004 0.00000 -0.00322 -0.00322 0.12289 D92 -3.01427 -0.00004 0.00000 -0.00291 -0.00291 -3.01718 D93 3.14139 0.00001 0.00000 0.00041 0.00041 -3.14139 D94 0.00047 0.00002 0.00000 0.00096 0.00096 0.00143 D95 -0.00115 0.00003 0.00000 0.00139 0.00139 0.00023 D96 3.14112 0.00004 0.00000 0.00194 0.00194 -3.14013 D97 3.14129 0.00000 0.00000 0.00014 0.00014 3.14143 D98 -0.00098 -0.00001 0.00000 -0.00042 -0.00042 -0.00140 D99 -0.00158 -0.00000 0.00000 -0.00014 -0.00015 -0.00173 D100 3.13933 -0.00001 0.00000 -0.00070 -0.00070 3.13863 D101 -3.13491 -0.00000 0.00000 -0.00010 -0.00010 -3.13501 D102 0.01606 -0.00003 0.00000 -0.00121 -0.00121 0.01485 D103 0.00549 -0.00001 0.00000 -0.00042 -0.00042 0.00507 D104 -3.12673 -0.00003 0.00000 -0.00152 -0.00152 -3.12825 D105 3.13560 0.00001 0.00000 0.00035 0.00035 3.13595 D106 -0.00550 0.00001 0.00000 0.00062 0.00062 -0.00488 D107 -0.00483 0.00001 0.00000 0.00066 0.00066 -0.00416 D108 3.13726 0.00002 0.00000 0.00094 0.00094 3.13820 D109 -0.00258 -0.00000 0.00000 0.00000 0.00000 -0.00258 D110 -3.13950 -0.00001 0.00000 -0.00048 -0.00047 -3.13998 D111 3.12978 0.00002 0.00000 0.00109 0.00109 3.13088 D112 -0.00714 0.00001 0.00000 0.00062 0.00062 -0.00652 D113 0.00127 -0.00001 0.00000 -0.00049 -0.00049 0.00078 D114 -3.13979 0.00000 0.00000 0.00008 0.00008 -3.13971 D115 -3.14082 -0.00002 0.00000 -0.00077 -0.00077 -3.14159 D116 0.00130 -0.00000 0.00000 -0.00020 -0.00020 0.00110 D117 -0.00108 0.00000 0.00000 0.00018 0.00018 -0.00090 D118 -3.14122 -0.00001 0.00000 -0.00046 -0.00046 3.14150 D119 3.13587 0.00001 0.00000 0.00064 0.00064 3.13651 D120 -0.00427 -0.00000 0.00000 -0.00000 -0.00000 -0.00427 D121 0.00173 0.00000 0.00000 0.00007 0.00007 0.00179 D122 -3.14132 0.00001 0.00000 0.00071 0.00071 -3.14061 D123 -3.14039 -0.00001 0.00000 -0.00050 -0.00050 -3.14089 D124 -0.00025 0.00000 0.00000 0.00014 0.00014 -0.00011 Item Value Threshold Converged? Maximum Force 0.002191 0.000450 NO RMS Force 0.000397 0.000300 NO Maximum Displacement 0.422973 0.001800 NO RMS Displacement 0.070062 0.001200 NO Predicted change in Energy=-1.831860D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745677 -1.704748 2.578441 2 9 0 -3.561234 -1.267739 1.731215 3 9 0 -7.053224 -1.245122 -1.401583 4 8 0 -0.929314 0.291174 -1.293005 5 7 0 -2.112000 2.096832 0.692556 6 7 0 1.549315 -1.014718 0.238033 7 7 0 -1.739881 2.813027 -0.403054 8 7 0 -3.394637 3.875160 0.697765 9 7 0 8.680585 0.942257 -1.638496 10 6 0 -1.595386 -0.204494 -0.145915 11 6 0 -0.897080 -1.557312 0.256246 12 6 0 -1.459152 0.831179 1.005024 13 6 0 -3.079780 -0.481067 -0.468221 14 6 0 -0.819042 -2.529911 -0.934145 15 6 0 0.474082 -1.372151 0.865757 16 6 0 -3.984661 -0.995029 0.460722 17 6 0 -3.590118 -0.240127 -1.748804 18 6 0 2.658881 -0.966480 1.061647 19 6 0 -5.315242 -1.260569 0.183797 20 6 0 -4.919334 -0.489135 -2.080315 21 6 0 -3.100383 2.751397 1.332986 22 6 0 2.409930 -1.308727 2.367176 23 6 0 -5.757903 -0.995755 -1.102002 24 6 0 3.959414 -0.566172 0.494152 25 6 0 -2.541025 3.866505 -0.357818 26 6 0 5.143836 -0.636538 1.246102 27 6 0 4.031496 -0.099349 -0.828571 28 6 0 6.358468 -0.249750 0.702768 29 6 0 5.242558 0.289251 -1.382138 30 6 0 6.417474 0.218192 -0.619666 31 6 0 7.667959 0.618139 -1.183716 32 1 0 -1.526841 -2.006933 1.026538 33 1 0 -0.399203 1.029614 1.166244 34 1 0 -1.894849 0.458705 1.929289 35 1 0 -0.176756 -2.126394 -1.715312 36 1 0 -1.811312 -2.711681 -1.350882 37 1 0 -0.407550 -3.485606 -0.602828 38 1 0 -1.089302 1.250276 -1.351999 39 1 0 -2.915641 0.147834 -2.499803 40 1 0 -5.975525 -1.657675 0.943123 41 1 0 -5.299195 -0.296847 -3.075430 42 1 0 -3.560269 2.383269 2.237112 43 1 0 3.092019 -1.347162 3.201313 44 1 0 -2.501515 4.645583 -1.103654 45 1 0 5.124089 -1.003688 2.264744 46 1 0 3.124365 -0.045250 -1.415066 47 1 0 7.264176 -0.310576 1.293234 48 1 0 5.284629 0.649127 -2.402783 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.411151 0.000000 3 F 8.767821 4.691367 0.000000 4 O 4.666626 4.301525 6.314607 0.000000 5 N 5.116140 3.807812 6.322164 2.932848 0.000000 6 N 2.568946 5.330227 8.760428 3.192653 4.826341 7 N 5.956308 4.952281 6.759974 2.794419 1.360798 8 N 7.198230 5.248350 6.633988 4.783925 2.192632 9 N 9.367601 12.888023 15.886896 9.638124 11.101654 10 C 3.892744 2.918675 5.696280 1.416035 2.503203 11 C 2.848328 3.058938 6.383100 2.412078 3.875457 12 C 3.710504 3.058032 6.434005 2.419354 1.457986 13 C 5.041197 2.384988 4.152493 2.429223 2.988237 14 C 3.932874 4.027013 6.382335 2.845955 5.071946 15 C 1.765692 4.128400 7.862398 3.065359 4.330319 16 C 5.231112 1.366679 3.598166 3.750336 3.622183 17 C 6.298355 3.628684 3.622662 2.751347 3.688692 18 C 2.550697 6.263299 10.023479 4.472273 5.681674 19 C 6.531948 2.339037 2.352499 4.881107 4.668161 20 C 7.434653 4.120488 2.363404 4.141134 4.717749 21 C 6.016690 4.065024 6.250998 4.202626 1.347407 22 C 1.723718 6.005075 10.186210 5.206454 5.903392 23 C 7.506322 3.595336 1.352697 5.000793 5.106578 24 C 3.996089 7.653932 11.195221 5.275286 6.632724 25 C 7.103723 5.636075 6.897689 4.031771 2.102163 26 C 4.718051 8.741395 12.495955 6.647622 7.773345 27 C 4.998164 8.097357 11.158501 4.997784 6.699223 28 C 6.094144 10.024694 13.612220 7.575453 8.789505 29 C 6.315391 9.466992 12.391163 6.172516 7.852466 30 C 6.789320 10.359017 13.572486 7.377940 8.831939 31 C 8.213868 11.753643 14.840230 8.604183 10.067499 32 H 2.768403 2.276341 6.084162 3.319430 4.158707 33 H 3.283564 3.949109 7.486264 2.621873 2.072922 34 H 3.474810 2.407630 6.372328 3.368012 2.064007 35 H 4.411913 4.906172 6.939804 2.566967 5.232459 36 H 4.794964 3.827076 5.443437 3.130240 5.233340 37 H 3.823853 4.506929 7.058524 3.874615 5.978861 38 H 5.248587 4.685835 6.465124 0.974142 2.437780 39 H 6.528848 4.508009 4.501778 2.328604 3.825648 40 H 6.917444 2.569424 2.613289 5.853419 5.393137 41 H 8.395768 5.202593 2.603384 4.755908 5.485036 42 H 5.947231 3.685891 6.213377 4.874475 2.136628 43 H 2.453805 6.814196 11.141051 6.249333 6.725829 44 H 8.026755 6.642806 7.450316 4.633417 3.142328 45 H 4.445266 8.705700 12.719559 7.139884 8.027826 46 H 4.935604 7.489379 10.248083 4.069447 6.037392 47 H 6.788690 10.876465 14.598745 8.613015 9.698923 48 H 7.138305 9.950558 12.522507 6.322407 8.147828 6 7 8 9 10 6 N 0.000000 7 N 5.087381 0.000000 8 N 6.968854 2.253474 0.000000 9 N 7.629293 10.658902 12.644010 0.000000 10 C 3.270019 3.031903 4.537915 10.446933 0.000000 11 C 2.505911 4.499429 5.995372 10.078172 1.574637 12 C 3.611993 2.447288 3.620266 10.479256 1.554298 13 C 4.712971 3.556773 4.520550 11.903847 1.543955 14 C 3.046133 5.447659 7.093782 10.138785 2.575185 15 C 1.295347 4.901758 6.521462 8.886757 2.582557 16 C 5.538490 4.504047 4.911523 12.983384 2.588743 17 C 5.564287 3.815255 4.791607 12.328031 2.559195 18 C 1.382680 5.981566 7.760088 6.869858 4.487496 19 C 6.869172 5.451769 5.507140 14.284829 3.880893 20 C 6.891618 4.881229 5.393468 13.682173 3.856365 21 C 6.082946 2.206490 1.323985 12.283887 3.631729 22 C 2.315243 6.471782 7.959435 7.773895 4.855668 23 C 7.429097 5.580309 5.705261 14.577847 4.343586 24 C 2.464826 6.686250 8.593541 5.395646 5.603240 25 C 6.396269 1.324270 1.357565 11.666871 4.184754 26 C 3.752307 7.874312 9.672725 4.829295 6.895034 27 C 2.852501 6.478564 8.560016 4.832696 5.669116 28 C 4.891739 8.728500 10.589522 3.506369 7.999132 29 C 4.238553 7.488825 9.580494 3.508869 6.966312 30 C 5.094574 8.562857 10.553983 2.585335 8.037974 31 C 6.490408 9.691978 11.684570 1.156411 9.357528 32 H 3.327006 5.032012 6.180273 10.954071 2.151309 33 H 2.972809 2.727760 4.158031 9.503512 2.162322 34 H 4.110181 3.317631 3.929145 11.171513 2.199087 35 H 2.833849 5.344461 7.224703 9.374167 2.858184 36 H 4.086337 5.605879 7.077453 11.113680 2.790081 37 H 3.262155 6.441102 8.049540 10.162321 3.519292 38 H 3.823702 1.940603 4.050446 9.778938 1.956301 39 H 5.364988 3.589153 4.934251 11.655273 2.721763 40 H 7.585101 6.303970 6.110109 15.107148 4.741661 41 H 7.641758 5.429698 5.938853 14.107955 4.723218 42 H 6.453718 3.235580 2.150061 12.920346 4.029404 43 H 3.357303 7.324336 8.695810 7.739332 5.872086 44 H 7.088608 2.104563 2.153214 11.791524 5.026090 45 H 4.109342 8.294489 9.941191 5.627668 7.183407 46 H 2.480602 5.731912 7.895002 5.647713 4.890006 47 H 5.853964 9.680255 11.466702 3.488674 8.976316 48 H 4.867736 7.617422 9.764750 3.493218 7.290866 11 12 13 14 15 11 C 0.000000 12 C 2.565441 0.000000 13 C 2.539161 2.553209 0.000000 14 C 1.539178 3.932816 3.086386 0.000000 15 C 1.511910 2.934528 3.899162 2.500445 0.000000 16 C 3.145017 3.163779 1.394957 3.784529 4.492957 17 C 3.606613 3.643114 1.399425 3.685870 4.963379 18 C 3.693591 4.493661 5.958889 4.303888 2.230760 19 C 4.428709 4.463099 2.455614 4.803835 5.830419 20 C 4.772740 4.820312 2.445991 4.721320 6.208703 21 C 4.957709 2.547240 3.700486 6.183575 5.477110 22 C 3.931174 4.626495 6.233892 4.776638 2.450671 23 C 5.078167 5.124110 2.799808 5.174374 6.546096 24 C 4.962307 5.619114 7.105185 5.360032 3.596559 25 C 5.700651 3.498712 4.382217 6.649173 6.166969 26 C 6.190340 6.768439 8.401841 6.625274 4.742615 27 C 5.252936 5.863035 7.130624 5.426462 4.140769 28 C 7.385938 7.897782 9.513425 7.706833 5.992692 29 C 6.617344 7.134785 8.407731 6.700102 5.527355 30 C 7.577752 8.065768 9.524165 7.747137 6.329264 31 C 8.953545 9.388298 10.827469 9.055479 7.740379 32 H 1.091837 2.839001 2.640869 2.149131 2.105349 33 H 2.787142 1.090349 3.484124 4.154289 2.573207 34 H 2.803380 1.087582 2.834659 4.276498 3.177257 35 H 2.174801 4.218057 3.562286 1.088843 2.766657 36 H 2.179736 4.269211 2.713621 1.091471 3.454107 37 H 2.167017 4.725007 4.023206 1.091994 2.720424 38 H 3.241289 2.422393 2.782196 3.812801 3.773557 39 H 3.818104 3.856440 2.133021 3.743971 5.012740 40 H 5.125668 5.157116 3.429524 5.556459 6.456387 41 H 5.662814 5.715635 3.428889 5.444579 7.072479 42 H 5.152144 2.888202 3.969146 6.458369 5.679769 43 H 4.962911 5.502910 7.232337 5.813545 3.508424 44 H 6.549767 4.481375 5.198144 7.372052 6.996133 45 H 6.371423 6.949295 8.662892 6.919759 4.869856 46 H 4.609950 5.256767 6.291094 4.685647 3.739896 47 H 8.320805 8.802450 10.494247 8.673239 6.885859 48 H 7.081831 7.558100 8.659284 7.036901 6.157133 16 17 18 19 20 16 C 0.000000 17 C 2.368026 0.000000 18 C 6.670726 6.890299 0.000000 19 C 1.384790 2.784295 8.027686 0.000000 20 C 2.754344 1.392379 8.217611 2.424470 0.000000 21 C 3.946961 4.322787 6.860419 4.724627 5.045816 22 C 6.680103 7.354167 1.372413 8.027935 8.612202 23 C 2.363576 2.385082 8.690482 1.385408 1.384543 24 C 7.955713 7.882423 1.474341 9.305791 9.244781 25 C 5.136984 4.460926 7.239588 5.854614 5.253089 26 C 9.169232 9.241675 2.513541 10.531392 10.599725 27 C 8.168433 7.678258 2.491768 9.472847 9.046334 28 C 10.372770 10.246203 3.785425 11.728879 11.618592 29 C 9.496688 8.856119 3.771515 10.785232 10.215546 30 C 10.528227 10.081513 4.284539 11.852801 11.452380 31 C 11.878134 11.304877 5.713452 13.189509 12.667671 32 H 2.717531 3.883457 4.313241 3.952120 4.844095 33 H 4.177613 4.504629 3.653384 5.511585 5.768737 34 H 2.938937 4.109827 4.849785 4.207343 5.111051 35 H 4.529377 3.900021 4.134941 5.546197 5.030496 36 H 3.309418 3.071005 5.371094 4.091270 3.889933 37 H 4.486629 4.687765 4.303425 5.445641 5.614090 38 H 4.087843 2.938169 4.978812 5.149911 4.269091 39 H 3.348678 1.081403 6.708272 3.865668 2.143942 40 H 2.152985 3.866016 8.662838 1.081777 3.409135 41 H 3.836643 2.164278 8.994153 3.398761 1.082369 42 H 3.840386 4.771857 7.161031 4.535812 5.360778 43 H 7.596989 8.389288 2.216010 8.932801 9.633981 44 H 6.038502 5.046923 7.925495 6.667625 5.758910 45 H 9.285683 9.624396 2.743370 10.647815 10.955120 46 H 7.413429 6.725597 2.683178 8.675271 8.083359 47 H 11.300349 11.272740 4.657530 12.663929 12.643205 48 H 9.839850 8.943131 4.637565 11.076759 10.272317 21 22 23 24 25 21 C 0.000000 22 C 6.922261 0.000000 23 C 5.199301 8.879563 0.000000 24 C 7.845421 2.541754 9.856901 0.000000 25 C 2.101229 7.662935 5.877387 7.913923 0.000000 26 C 8.913630 3.030328 11.157533 1.404719 9.050251 27 C 7.978895 3.782178 9.834156 1.404533 7.690750 28 C 9.943537 4.413915 12.272741 2.428807 9.862524 29 C 9.112558 4.963333 11.078802 2.428718 8.627290 30 C 10.040895 5.226195 12.245248 2.810315 9.676438 31 C 11.262405 6.630876 13.522762 4.239238 10.745108 32 H 5.021120 4.216986 4.843041 5.697212 6.119010 33 H 3.207601 3.847247 6.161389 4.689967 3.867572 34 H 2.658068 4.674043 5.121266 6.114114 4.154696 35 H 6.452329 4.901656 5.727450 4.942057 6.583873 36 H 6.221741 5.797510 4.310675 6.427180 6.692621 37 H 7.063917 4.636585 5.922399 5.366268 7.659326 38 H 3.675181 5.711863 5.186809 5.674265 3.152863 39 H 4.637126 7.360078 3.367506 7.532592 4.307778 40 H 5.278100 8.512669 2.160563 10.004797 6.633611 41 H 5.793160 9.490862 2.143199 9.926545 5.685632 42 H 1.079099 7.020756 5.234222 8.263337 3.157927 43 H 7.657328 1.078196 9.846985 2.948057 8.460551 44 H 3.143851 8.463023 6.513736 8.453342 1.079257 45 H 9.089047 2.733167 11.390908 2.163998 9.452544 46 H 7.356664 4.051191 8.938465 2.147971 6.965360 47 H 10.807467 5.070835 13.258249 3.409591 10.784987 48 H 9.417215 5.903355 11.239892 3.409600 8.704842 26 27 28 29 30 26 C 0.000000 27 C 2.414569 0.000000 28 C 1.385694 2.789699 0.000000 29 C 2.788276 1.387126 2.425410 0.000000 30 C 2.415328 2.416064 1.404024 1.402441 0.000000 31 C 3.721482 3.723545 2.454958 2.455629 1.428924 32 H 6.813526 6.162420 8.085211 7.543139 8.412688 33 H 5.788586 4.988481 6.893309 6.234730 7.093304 34 H 7.156073 6.560395 8.373978 7.869996 8.697685 35 H 6.268839 4.754430 7.216513 5.942668 7.083882 36 H 7.708737 6.421486 8.776326 7.665745 8.765372 37 H 6.507966 5.587738 7.612775 6.839633 7.765265 38 H 7.011577 5.321469 7.870288 6.404446 7.612699 39 H 8.922007 7.149603 9.819554 8.235616 9.520866 40 H 11.170260 10.281427 12.416417 11.620789 12.631215 41 H 11.306986 9.599436 12.254718 10.692956 11.982335 42 H 9.266217 8.555507 10.376336 9.745442 10.602079 43 H 2.921949 4.321992 4.256375 5.320779 5.301779 44 H 9.585070 8.079003 10.282352 8.889648 9.969172 45 H 1.082968 3.402967 2.128822 3.871108 3.389050 46 H 3.392595 1.081568 3.871235 2.144694 3.398032 47 H 2.145766 3.872582 1.082892 3.406516 2.157705 48 H 3.871320 2.146789 3.406693 1.083049 2.156049 31 32 33 34 35 31 C 0.000000 32 H 9.814305 0.000000 33 H 8.412534 3.242176 0.000000 34 H 10.058007 2.651369 1.773452 0.000000 35 H 8.327942 3.058552 4.279396 4.787243 0.000000 36 H 10.048494 2.495940 4.725173 4.562658 1.774019 37 H 9.077004 2.468627 4.849422 4.917444 1.771537 38 H 8.781659 4.056882 2.620395 3.470208 3.516623 39 H 10.675479 4.359686 4.533198 4.555822 3.645412 40 H 13.994550 4.463152 6.194083 4.701436 6.396303 41 H 13.136319 5.829339 6.615226 6.099807 5.606830 42 H 11.869745 4.987403 3.601593 2.563655 6.885264 43 H 6.635519 5.147700 4.688199 5.454177 5.955274 44 H 10.938232 7.052920 4.758927 5.205453 7.185979 45 H 4.581863 6.839191 5.987302 7.177507 6.723115 46 H 4.597592 5.607438 4.498225 6.052371 3.913913 47 H 2.675973 8.957162 7.780721 9.213256 8.228974 48 H 2.677190 8.075334 6.722252 8.387372 6.164646 36 37 38 39 40 36 H 0.000000 37 H 1.768924 0.000000 38 H 4.027208 4.842997 0.000000 39 H 3.273589 4.805301 2.422467 0.000000 40 H 4.869708 6.060828 6.131797 4.947372 0.000000 41 H 4.579390 6.341146 4.804894 2.492071 4.296282 42 H 6.472330 7.242139 4.502340 5.277412 4.882325 43 H 6.828400 5.593873 6.705429 8.416039 9.349662 44 H 7.393702 8.411406 3.685666 4.727629 7.482586 45 H 8.005609 6.706856 7.534415 9.416165 11.197134 46 H 5.610248 4.997019 4.408782 6.139675 9.537765 47 H 9.753007 8.516527 8.900231 10.873175 13.312660 48 H 7.921736 7.262007 6.487875 8.216151 11.971110 41 42 43 44 45 41 H 0.000000 42 H 6.199192 0.000000 43 H 10.531531 7.687570 0.000000 44 H 6.011865 4.171300 9.259231 0.000000 45 H 11.732942 9.321497 2.263724 10.070264 0.000000 46 H 8.589324 7.995026 4.796559 7.331536 4.296336 47 H 13.301267 11.194477 4.703421 11.210589 2.450348 48 H 10.647284 10.137460 6.340236 8.847793 4.954127 46 47 48 46 H 0.000000 47 H 4.954121 0.000000 48 H 2.474769 4.301183 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): 0.2668958 0.0620950 0.0587865 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 3073.2084643010 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 : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.02D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.00D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-23580.chk" B after Tr= 0.009341 -0.010927 -0.009675 Rot= 1.000000 0.000602 0.000184 -0.000698 Ang= 0.11 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= 42548268. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 103. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2331 1867. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 920. Iteration 1 A^-1*A deviation from orthogonality is 2.93D-15 for 1637 726. Error on total polarization charges = 0.01314 SCF Done: E(RB3LYP) = -1795.81538808 A.U. after 14 cycles NFock= 14 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 0.000075556 -0.000024121 -0.000196006 2 9 -0.000498772 0.001170622 0.000116311 3 9 -0.000821744 -0.000174682 -0.000187316 4 8 0.000227158 -0.001786620 0.000133584 5 7 -0.000492718 0.000405944 0.000240120 6 7 0.000529185 0.000251491 -0.000264892 7 7 -0.000275457 0.000139560 -0.000436295 8 7 -0.000597164 0.001097284 0.000177338 9 7 0.000132104 0.000034183 -0.000075927 10 6 0.000149477 -0.000975722 -0.000515134 11 6 -0.000034212 0.000268305 0.000291711 12 6 0.000427960 -0.000517352 -0.000544827 13 6 -0.000076988 0.000105584 -0.000095215 14 6 0.000115688 0.000300808 0.000026320 15 6 -0.000260010 0.000056975 0.000138014 16 6 0.000070367 -0.000003025 0.000424536 17 6 0.000146837 0.000496473 0.000574733 18 6 -0.000123235 -0.000174852 -0.000267353 19 6 -0.000347414 0.000013179 -0.000100229 20 6 -0.000510010 -0.000018335 -0.000124617 21 6 0.000510985 -0.000299503 -0.000923384 22 6 -0.000156191 0.000022362 0.000197639 23 6 0.001253896 0.000263897 0.000262487 24 6 -0.000238947 0.000057482 -0.000179386 25 6 -0.000314162 -0.000765830 0.001179184 26 6 -0.000003631 -0.000010133 0.000042201 27 6 -0.000122339 -0.000233529 0.000465376 28 6 0.000134849 0.000060481 -0.000103969 29 6 0.000156333 0.000085898 -0.000123512 30 6 -0.000007335 -0.000030287 0.000075724 31 6 -0.000102534 -0.000019774 0.000060563 32 1 0.000788933 0.000098689 -0.000444462 33 1 -0.000007552 0.000007495 0.000221389 34 1 -0.000446349 -0.000304748 0.000369002 35 1 0.000038220 -0.000030721 -0.000227369 36 1 0.000049235 0.000000934 -0.000046953 37 1 0.000062805 -0.000002887 -0.000021082 38 1 0.000915721 0.000838087 0.000204917 39 1 -0.000237442 -0.000406275 -0.000253760 40 1 0.000046046 -0.000048646 -0.000021117 41 1 0.000087026 0.000005685 0.000026049 42 1 -0.000034861 0.000069994 -0.000081459 43 1 -0.000097809 0.000018688 0.000015367 44 1 -0.000040288 -0.000079501 0.000082898 45 1 0.000024385 0.000029126 -0.000065255 46 1 -0.000044082 0.000038795 -0.000068507 47 1 -0.000034814 -0.000001437 -0.000021395 48 1 -0.000016706 -0.000030042 0.000063955 ------------------------------------------------------------------- Cartesian Forces: Max 0.001786620 RMS 0.000381705 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002403787 RMS 0.000473555 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= 2.12D-04 DEPred=-1.83D-04 R=-1.15D+00 Trust test=-1.15D+00 RLast= 2.69D-01 DXMaxT set to 1.50D-01 ITU= -1 0 Eigenvalues --- 0.00212 0.00230 0.00251 0.00618 0.00705 Eigenvalues --- 0.00933 0.01108 0.01164 0.01344 0.01564 Eigenvalues --- 0.01597 0.01641 0.01695 0.01695 0.01753 Eigenvalues --- 0.01926 0.02042 0.02053 0.02113 0.02119 Eigenvalues --- 0.02136 0.02141 0.02154 0.02156 0.02162 Eigenvalues --- 0.02186 0.02195 0.02199 0.02227 0.02238 Eigenvalues --- 0.02279 0.02284 0.02287 0.02337 0.02441 Eigenvalues --- 0.02475 0.02492 0.02537 0.03548 0.04526 Eigenvalues --- 0.04809 0.04942 0.05381 0.05500 0.05624 Eigenvalues --- 0.05773 0.06288 0.06964 0.09378 0.12763 Eigenvalues --- 0.15031 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16010 0.16991 Eigenvalues --- 0.17068 0.18355 0.18708 0.21580 0.22024 Eigenvalues --- 0.22325 0.22642 0.23187 0.23583 0.23689 Eigenvalues --- 0.23914 0.23996 0.24537 0.24637 0.24988 Eigenvalues --- 0.24996 0.24997 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25652 0.26346 0.27328 0.28239 Eigenvalues --- 0.28475 0.28613 0.31217 0.32245 0.34505 Eigenvalues --- 0.34569 0.34630 0.34743 0.34951 0.35111 Eigenvalues --- 0.35257 0.35588 0.35623 0.35637 0.35720 Eigenvalues --- 0.35746 0.35792 0.35802 0.36079 0.36106 Eigenvalues --- 0.36230 0.37300 0.40870 0.41386 0.42116 Eigenvalues --- 0.42493 0.42792 0.43144 0.44848 0.45108 Eigenvalues --- 0.46387 0.46418 0.46724 0.46944 0.47349 Eigenvalues --- 0.47617 0.47902 0.48199 0.48462 0.50498 Eigenvalues --- 0.51423 0.52574 0.53313 0.54072 0.56824 Eigenvalues --- 0.60580 0.65530 1.30230 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-6.78455277D-04. DidBck=T Rises=T En-DIIS coefs: 0.40716 0.59284 Iteration 1 RMS(Cart)= 0.05690179 RMS(Int)= 0.00106077 Iteration 2 RMS(Cart)= 0.00182648 RMS(Int)= 0.00000257 Iteration 3 RMS(Cart)= 0.00000190 RMS(Int)= 0.00000234 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000234 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33667 -0.00020 0.00113 -0.00218 -0.00105 3.33563 R2 3.25735 -0.00022 0.00115 -0.00222 -0.00107 3.25629 R3 2.58265 -0.00028 0.00056 -0.00114 -0.00058 2.58207 R4 2.55623 0.00086 -0.00230 0.00449 0.00219 2.55842 R5 2.67592 -0.00007 -0.00208 0.00357 0.00150 2.67742 R6 1.84086 0.00066 -0.00001 0.00041 0.00039 1.84125 R7 2.57153 -0.00027 -0.00111 0.00180 0.00069 2.57222 R8 2.75519 0.00100 -0.00056 0.00179 0.00123 2.75643 R9 2.54623 -0.00003 0.00173 -0.00305 -0.00131 2.54492 R10 2.44785 0.00036 -0.00128 0.00240 0.00112 2.44897 R11 2.61289 -0.00021 -0.00120 0.00196 0.00076 2.61365 R12 2.50251 0.00027 0.00067 -0.00103 -0.00036 2.50215 R13 2.50197 -0.00005 -0.00219 0.00379 0.00160 2.50357 R14 2.56543 -0.00045 -0.00109 0.00163 0.00055 2.56597 R15 2.18530 0.00015 -0.00041 0.00075 0.00034 2.18564 R16 2.97563 -0.00046 -0.00091 0.00105 0.00014 2.97577 R17 2.93720 -0.00007 -0.00063 0.00102 0.00039 2.93759 R18 2.91765 0.00047 -0.00022 0.00090 0.00067 2.91833 R19 2.90863 0.00005 -0.00031 0.00059 0.00028 2.90891 R20 2.85710 -0.00024 -0.00081 0.00118 0.00037 2.85746 R21 2.06327 -0.00081 0.00064 -0.00183 -0.00119 2.06208 R22 2.06046 0.00003 0.00027 -0.00045 -0.00018 2.06028 R23 2.05523 0.00060 0.00054 -0.00043 0.00011 2.05534 R24 2.63609 0.00035 -0.00029 0.00075 0.00046 2.63655 R25 2.64453 0.00002 -0.00037 0.00067 0.00030 2.64483 R26 2.05761 0.00017 -0.00003 0.00021 0.00018 2.05779 R27 2.06258 -0.00003 0.00013 -0.00024 -0.00012 2.06246 R28 2.06357 0.00002 0.00017 -0.00028 -0.00011 2.06346 R29 2.61687 0.00012 0.00009 -0.00007 0.00002 2.61689 R30 2.63121 0.00019 -0.00004 0.00018 0.00014 2.63136 R31 2.04355 -0.00012 0.00020 -0.00045 -0.00025 2.04330 R32 2.59349 0.00019 0.00024 -0.00031 -0.00007 2.59342 R33 2.78610 -0.00014 -0.00026 0.00032 0.00007 2.78617 R34 2.61804 -0.00023 0.00016 -0.00043 -0.00027 2.61777 R35 2.04426 -0.00003 -0.00011 0.00018 0.00006 2.04433 R36 2.61641 -0.00028 0.00015 -0.00045 -0.00030 2.61611 R37 2.04538 -0.00005 -0.00010 0.00012 0.00003 2.04541 R38 2.03920 -0.00008 0.00019 -0.00040 -0.00021 2.03900 R39 2.03750 -0.00005 -0.00016 0.00024 0.00008 2.03757 R40 2.65454 0.00010 -0.00078 0.00143 0.00065 2.65518 R41 2.65418 -0.00033 -0.00107 0.00164 0.00057 2.65476 R42 2.03950 -0.00012 -0.00018 0.00023 0.00004 2.03954 R43 2.61858 0.00013 0.00026 -0.00037 -0.00011 2.61847 R44 2.04651 -0.00007 0.00034 -0.00065 -0.00031 2.04620 R45 2.62129 0.00018 0.00034 -0.00048 -0.00014 2.62115 R46 2.04387 0.00008 0.00044 -0.00071 -0.00027 2.04360 R47 2.65322 -0.00011 -0.00071 0.00118 0.00046 2.65369 R48 2.04637 -0.00004 0.00009 -0.00019 -0.00010 2.04627 R49 2.65023 -0.00003 -0.00050 0.00085 0.00035 2.65058 R50 2.04667 -0.00007 0.00005 -0.00015 -0.00010 2.04657 R51 2.70027 0.00004 0.00095 -0.00164 -0.00068 2.69959 A1 1.55715 -0.00000 -0.00115 0.00198 0.00083 1.55798 A2 1.89277 0.00068 0.00039 0.00060 0.00099 1.89376 A3 2.10247 0.00159 0.00011 0.00175 0.00186 2.10433 A4 1.90455 -0.00036 -0.00056 0.00052 -0.00004 1.90452 A5 2.27616 -0.00123 0.00045 -0.00226 -0.00182 2.27434 A6 1.96826 -0.00024 0.00044 -0.00103 -0.00059 1.96767 A7 1.79851 -0.00040 -0.00205 0.00308 0.00103 1.79954 A8 1.80072 -0.00105 -0.00267 0.00325 0.00058 1.80130 A9 1.87446 -0.00203 -0.00226 -0.00000 -0.00227 1.87220 A10 1.90221 0.00151 0.00061 0.00148 0.00210 1.90431 A11 1.92392 0.00070 0.00169 -0.00054 0.00115 1.92507 A12 1.92247 0.00021 -0.00008 -0.00030 -0.00038 1.92210 A13 1.90263 0.00203 0.00065 0.00264 0.00329 1.90592 A14 1.93715 -0.00240 -0.00066 -0.00318 -0.00384 1.93331 A15 1.94748 -0.00022 -0.00162 0.00214 0.00053 1.94801 A16 1.98224 -0.00017 -0.00206 0.00265 0.00060 1.98284 A17 1.85270 0.00035 0.00139 -0.00062 0.00077 1.85347 A18 1.92111 0.00012 -0.00108 0.00132 0.00025 1.92136 A19 1.89089 0.00007 0.00289 -0.00419 -0.00131 1.88958 A20 1.86410 -0.00013 0.00097 -0.00196 -0.00099 1.86310 A21 1.96112 0.00114 0.00021 0.00127 0.00147 1.96259 A22 1.88493 0.00028 0.00236 -0.00078 0.00158 1.88651 A23 1.87554 -0.00097 -0.00101 -0.00221 -0.00322 1.87232 A24 1.89227 -0.00008 -0.00126 0.00416 0.00290 1.89516 A25 1.94548 -0.00053 -0.00098 -0.00100 -0.00198 1.94349 A26 1.90298 0.00016 0.00083 -0.00158 -0.00074 1.90224 A27 2.15393 -0.00012 0.00034 -0.00071 -0.00039 2.15354 A28 2.10690 0.00039 -0.00034 0.00109 0.00074 2.10764 A29 2.02223 -0.00026 0.00001 -0.00026 -0.00025 2.02197 A30 1.92899 0.00019 -0.00244 0.00460 0.00216 1.93115 A31 1.93310 0.00004 0.00030 -0.00045 -0.00015 1.93295 A32 1.91503 -0.00002 0.00082 -0.00144 -0.00062 1.91441 A33 1.90082 -0.00013 0.00044 -0.00105 -0.00060 1.90021 A34 1.89624 -0.00008 0.00039 -0.00084 -0.00045 1.89579 A35 1.88880 -0.00000 0.00055 -0.00095 -0.00039 1.88841 A36 1.97615 0.00013 0.00058 -0.00083 -0.00025 1.97590 A37 2.10304 -0.00030 0.00046 -0.00118 -0.00072 2.10232 A38 2.20338 0.00017 -0.00093 0.00182 0.00089 2.20427 A39 2.08473 0.00013 -0.00021 0.00052 0.00031 2.08504 A40 2.03234 -0.00018 0.00025 -0.00065 -0.00041 2.03193 A41 2.16611 0.00005 -0.00003 0.00014 0.00011 2.16622 A42 2.13556 0.00013 -0.00021 0.00054 0.00033 2.13589 A43 2.05987 0.00029 -0.00158 0.00331 0.00174 2.06160 A44 2.08774 -0.00042 0.00178 -0.00386 -0.00209 2.08565 A45 1.99585 0.00010 -0.00023 0.00051 0.00029 1.99614 A46 2.08067 -0.00022 -0.00222 0.00362 0.00140 2.08206 A47 2.20667 0.00011 0.00244 -0.00413 -0.00168 2.20498 A48 2.04424 -0.00002 0.00056 -0.00101 -0.00046 2.04378 A49 2.11355 -0.00001 0.00016 -0.00030 -0.00014 2.11341 A50 2.12539 0.00003 -0.00072 0.00131 0.00059 2.12599 A51 2.06621 -0.00004 0.00081 -0.00150 -0.00069 2.06552 A52 2.12018 -0.00006 0.00053 -0.00103 -0.00049 2.11968 A53 2.09680 0.00009 -0.00134 0.00253 0.00118 2.09798 A54 1.92551 0.00089 0.00204 -0.00241 -0.00037 1.92514 A55 2.14734 -0.00037 -0.00046 0.00036 -0.00009 2.14725 A56 2.21033 -0.00052 -0.00158 0.00203 0.00045 2.21078 A57 1.92732 0.00001 0.00035 -0.00064 -0.00028 1.92704 A58 2.10341 -0.00008 0.00013 -0.00037 -0.00024 2.10317 A59 2.25244 0.00008 -0.00049 0.00101 0.00052 2.25296 A60 2.06721 -0.00008 0.00042 -0.00082 -0.00039 2.06681 A61 2.08397 -0.00006 0.00071 -0.00129 -0.00058 2.08338 A62 2.13201 0.00014 -0.00113 0.00211 0.00098 2.13299 A63 2.12248 0.00023 0.00213 -0.00344 -0.00131 2.12118 A64 2.09210 -0.00016 -0.00196 0.00322 0.00127 2.09336 A65 2.06860 -0.00007 -0.00018 0.00021 0.00004 2.06864 A66 1.99547 0.00091 0.00324 -0.00445 -0.00121 1.99426 A67 2.12763 -0.00043 -0.00134 0.00180 0.00046 2.12809 A68 2.16007 -0.00049 -0.00190 0.00266 0.00076 2.16083 A69 2.11205 0.00004 0.00011 -0.00013 -0.00002 2.11202 A70 2.10031 0.00000 -0.00046 0.00082 0.00036 2.10067 A71 2.07080 -0.00004 0.00035 -0.00068 -0.00033 2.07047 A72 2.11035 0.00007 -0.00052 0.00097 0.00046 2.11080 A73 2.07631 0.00001 -0.00173 0.00306 0.00133 2.07764 A74 2.09653 -0.00008 0.00225 -0.00403 -0.00179 2.09474 A75 2.09345 -0.00001 0.00085 -0.00149 -0.00063 2.09282 A76 2.09861 -0.00000 0.00084 -0.00148 -0.00063 2.09798 A77 2.09111 0.00001 -0.00170 0.00297 0.00127 2.09238 A78 2.09470 0.00002 0.00146 -0.00252 -0.00106 2.09364 A79 2.09796 -0.00003 0.00020 -0.00039 -0.00019 2.09777 A80 2.09052 0.00000 -0.00166 0.00291 0.00125 2.09177 A81 2.08721 -0.00005 -0.00173 0.00295 0.00122 2.08843 A82 2.09655 0.00004 0.00062 -0.00104 -0.00042 2.09613 A83 2.09943 0.00001 0.00110 -0.00191 -0.00081 2.09863 A84 3.14017 0.00002 0.00004 0.00036 0.00040 3.14057 A85 3.14065 0.00002 0.00030 -0.00013 0.00018 3.14083 D1 0.00812 0.00004 0.00037 0.00013 0.00050 0.00861 D2 3.11443 0.00005 0.00371 -0.00543 -0.00172 3.11271 D3 -0.00492 -0.00006 -0.00112 0.00084 -0.00028 -0.00521 D4 3.13276 -0.00004 -0.00072 0.00055 -0.00017 3.13259 D5 -2.75835 0.00115 0.01198 -0.00743 0.00455 -2.75380 D6 -0.67593 0.00108 0.01093 -0.00697 0.00396 -0.67197 D7 1.45413 -0.00048 0.01159 -0.01030 0.00129 1.45542 D8 3.13563 0.00006 -0.00022 0.00095 0.00073 3.13636 D9 -0.00413 0.00014 0.00202 -0.00148 0.00055 -0.00358 D10 -1.02407 -0.00036 0.00100 -0.00286 -0.00186 -1.02593 D11 1.06215 0.00042 0.00112 0.00255 0.00367 1.06583 D12 3.11280 0.00024 0.00280 -0.00088 0.00192 3.11472 D13 2.11525 -0.00046 -0.00179 0.00015 -0.00164 2.11361 D14 -2.08172 0.00032 -0.00167 0.00557 0.00390 -2.07782 D15 -0.03107 0.00015 0.00001 0.00213 0.00215 -0.02892 D16 0.00060 -0.00018 -0.00216 0.00125 -0.00091 -0.00032 D17 -3.13612 -0.00007 -0.00226 0.00285 0.00059 -3.13553 D18 -3.13892 -0.00009 0.00038 -0.00150 -0.00112 -3.14004 D19 0.00755 0.00002 0.00028 0.00010 0.00038 0.00793 D20 -0.00894 -0.00001 0.00050 -0.00106 -0.00056 -0.00950 D21 -3.11284 -0.00000 -0.00311 0.00496 0.00185 -3.11099 D22 0.00513 -0.00004 -0.00142 0.00176 0.00034 0.00547 D23 -3.13432 0.00001 0.00003 0.00028 0.00032 -3.13401 D24 0.00646 -0.00005 -0.00128 0.00125 -0.00003 0.00643 D25 -3.13990 -0.00003 -0.00128 0.00177 0.00049 -3.13941 D26 0.00313 0.00013 0.00128 -0.00044 0.00084 0.00397 D27 3.13963 0.00002 0.00138 -0.00212 -0.00074 3.13889 D28 -0.00616 -0.00005 0.00004 -0.00053 -0.00050 -0.00666 D29 3.14030 -0.00007 0.00004 -0.00107 -0.00103 3.13927 D30 -0.91775 0.00015 0.02481 -0.03075 -0.00595 -0.92370 D31 1.26599 0.00000 0.02044 -0.02515 -0.00471 1.26128 D32 -2.97428 -0.00002 0.02137 -0.02649 -0.00511 -2.97939 D33 -2.98714 -0.00059 0.02544 -0.03237 -0.00692 -2.99406 D34 -0.80340 -0.00074 0.02107 -0.02676 -0.00569 -0.80909 D35 1.23952 -0.00077 0.02201 -0.02810 -0.00609 1.23343 D36 1.16663 0.00094 0.02588 -0.02994 -0.00405 1.16258 D37 -2.93281 0.00079 0.02151 -0.02433 -0.00282 -2.93563 D38 -0.88990 0.00077 0.02245 -0.02567 -0.00322 -0.89312 D39 1.10769 0.00166 0.02880 0.00973 0.03853 1.14621 D40 -0.97426 0.00066 0.02656 0.00718 0.03374 -0.94052 D41 -3.06901 0.00084 0.02694 0.00706 0.03400 -3.03501 D42 -3.12320 0.00022 0.02637 0.01043 0.03680 -3.08640 D43 1.07804 -0.00078 0.02413 0.00788 0.03201 1.11005 D44 -1.01671 -0.00060 0.02451 0.00776 0.03227 -0.98444 D45 -1.01436 0.00133 0.02670 0.01146 0.03817 -0.97619 D46 -3.09630 0.00033 0.02447 0.00891 0.03338 -3.06293 D47 1.09213 0.00051 0.02485 0.00879 0.03364 1.12577 D48 3.12423 0.00066 0.04743 0.03280 0.08024 -3.07872 D49 0.00036 0.00019 0.04642 0.02436 0.07078 0.07114 D50 1.07084 0.00151 0.04881 0.03154 0.08035 1.15119 D51 -2.05303 0.00104 0.04780 0.02311 0.07090 -1.98213 D52 -1.04968 0.00144 0.04890 0.03221 0.08111 -0.96857 D53 2.10964 0.00098 0.04788 0.02377 0.07166 2.18129 D54 1.13328 -0.00024 -0.00490 0.00490 -0.00000 1.13327 D55 -0.97496 -0.00022 -0.00404 0.00346 -0.00058 -0.97554 D56 -3.05912 -0.00023 -0.00543 0.00583 0.00040 -3.05872 D57 -1.08407 0.00006 -0.00016 -0.00122 -0.00138 -1.08544 D58 3.09088 0.00007 0.00071 -0.00266 -0.00195 3.08893 D59 1.00673 0.00007 -0.00068 -0.00029 -0.00098 1.00575 D60 -3.11649 0.00011 -0.00238 0.00281 0.00043 -3.11605 D61 1.05846 0.00012 -0.00151 0.00137 -0.00015 1.05832 D62 -1.02569 0.00011 -0.00291 0.00374 0.00083 -1.02486 D63 1.92622 0.00019 -0.00032 0.00142 0.00110 1.92731 D64 -1.25558 0.00019 0.00352 -0.00499 -0.00146 -1.25704 D65 -2.15917 -0.00014 -0.00490 0.00736 0.00245 -2.15672 D66 0.94222 -0.00013 -0.00106 0.00096 -0.00011 0.94212 D67 -0.11004 -0.00006 -0.00149 0.00196 0.00046 -0.10958 D68 2.99135 -0.00006 0.00235 -0.00445 -0.00210 2.98925 D69 0.00786 0.00052 0.00332 -0.00103 0.00229 0.01015 D70 -3.13029 -0.00019 0.00000 -0.00453 -0.00452 -3.13481 D71 3.13252 0.00097 0.00428 0.00705 0.01133 -3.13934 D72 -0.00563 0.00026 0.00097 0.00355 0.00451 -0.00112 D73 3.13073 0.00012 -0.00036 0.00413 0.00377 3.13450 D74 -0.00440 0.00042 0.00153 0.00528 0.00682 0.00242 D75 0.00558 -0.00031 -0.00130 -0.00370 -0.00500 0.00058 D76 -3.12955 -0.00001 0.00058 -0.00254 -0.00195 -3.13150 D77 -3.13597 -0.00073 -0.00329 -0.00457 -0.00786 3.13936 D78 0.00560 -0.00060 -0.00272 -0.00361 -0.00632 -0.00072 D79 0.00228 -0.00004 -0.00007 -0.00116 -0.00123 0.00104 D80 -3.13934 0.00009 0.00050 -0.00020 0.00030 -3.13904 D81 -0.00231 0.00015 0.00074 0.00154 0.00228 -0.00003 D82 3.14088 0.00017 0.00057 0.00179 0.00236 -3.13995 D83 3.13272 -0.00015 -0.00119 0.00039 -0.00079 3.13192 D84 -0.00728 -0.00014 -0.00136 0.00064 -0.00071 -0.00800 D85 0.00116 0.00007 0.00167 -0.00163 0.00004 0.00120 D86 -3.13609 0.00005 0.00122 -0.00131 -0.00009 -3.13618 D87 3.14043 0.00001 0.00008 -0.00001 0.00007 3.14050 D88 0.00318 -0.00001 -0.00037 0.00031 -0.00006 0.00312 D89 -3.02113 -0.00004 0.00026 -0.00122 -0.00096 -3.02209 D90 0.12199 -0.00004 0.00007 -0.00093 -0.00086 0.12113 D91 0.12289 0.00002 0.00191 -0.00291 -0.00099 0.12189 D92 -3.01718 0.00002 0.00172 -0.00262 -0.00089 -3.01807 D93 -3.14139 -0.00001 -0.00024 0.00042 0.00018 -3.14121 D94 0.00143 -0.00014 -0.00057 -0.00128 -0.00185 -0.00041 D95 0.00023 -0.00014 -0.00082 -0.00055 -0.00137 -0.00114 D96 -3.14013 -0.00027 -0.00115 -0.00225 -0.00340 3.13966 D97 3.14143 -0.00005 -0.00008 -0.00062 -0.00071 3.14073 D98 -0.00140 0.00009 0.00025 0.00109 0.00133 -0.00006 D99 -0.00173 -0.00006 0.00009 -0.00087 -0.00079 -0.00251 D100 3.13863 0.00007 0.00042 0.00084 0.00125 3.13988 D101 -3.13501 -0.00000 0.00006 -0.00014 -0.00007 -3.13509 D102 0.01485 -0.00000 0.00072 -0.00125 -0.00054 0.01431 D103 0.00507 -0.00000 0.00025 -0.00042 -0.00017 0.00490 D104 -3.12825 0.00000 0.00090 -0.00154 -0.00064 -3.12889 D105 3.13595 -0.00000 -0.00021 0.00035 0.00014 3.13609 D106 -0.00488 0.00001 -0.00037 0.00078 0.00041 -0.00447 D107 -0.00416 -0.00000 -0.00039 0.00063 0.00024 -0.00392 D108 3.13820 0.00001 -0.00055 0.00106 0.00051 3.13871 D109 -0.00258 0.00000 -0.00000 0.00001 0.00001 -0.00257 D110 -3.13998 0.00000 0.00028 -0.00045 -0.00017 -3.14014 D111 3.13088 0.00000 -0.00065 0.00112 0.00047 3.13135 D112 -0.00652 0.00000 -0.00037 0.00066 0.00029 -0.00623 D113 0.00078 0.00000 0.00029 -0.00044 -0.00015 0.00063 D114 -3.13971 0.00000 -0.00005 0.00008 0.00004 -3.13968 D115 -3.14159 -0.00001 0.00046 -0.00087 -0.00042 3.14118 D116 0.00110 -0.00001 0.00012 -0.00035 -0.00023 0.00087 D117 -0.00090 0.00000 -0.00010 0.00019 0.00008 -0.00082 D118 3.14150 0.00000 0.00028 -0.00042 -0.00014 3.14136 D119 3.13651 -0.00000 -0.00038 0.00063 0.00026 3.13677 D120 -0.00427 0.00000 0.00000 0.00003 0.00003 -0.00424 D121 0.00179 -0.00000 -0.00004 0.00003 -0.00001 0.00178 D122 -3.14061 -0.00001 -0.00042 0.00063 0.00021 -3.14040 D123 -3.14089 0.00000 0.00030 -0.00050 -0.00020 -3.14109 D124 -0.00011 -0.00000 -0.00008 0.00011 0.00002 -0.00009 Item Value Threshold Converged? Maximum Force 0.002404 0.000450 NO RMS Force 0.000474 0.000300 NO Maximum Displacement 0.359438 0.001800 NO RMS Displacement 0.057224 0.001200 NO Predicted change in Energy=-3.542147D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757264 -1.704354 2.567355 2 9 0 -3.601499 -1.077533 1.765071 3 9 0 -7.048364 -1.209432 -1.414718 4 8 0 -0.913366 0.297660 -1.298068 5 7 0 -2.147699 2.083562 0.712369 6 7 0 1.561628 -1.013698 0.227644 7 7 0 -1.818983 2.820562 -0.383778 8 7 0 -3.478760 3.825067 0.761066 9 7 0 8.704730 0.923491 -1.632307 10 6 0 -1.584907 -0.198810 -0.153536 11 6 0 -0.886941 -1.552193 0.247603 12 6 0 -1.453677 0.833554 1.001231 13 6 0 -3.069856 -0.470228 -0.479359 14 6 0 -0.811918 -2.525881 -0.942284 15 6 0 0.485226 -1.368846 0.855881 16 6 0 -3.999039 -0.895545 0.470539 17 6 0 -3.558860 -0.305730 -1.780378 18 6 0 2.671598 -0.969483 1.051618 19 6 0 -5.331642 -1.150691 0.193524 20 6 0 -4.888885 -0.548826 -2.113351 21 6 0 -3.140303 2.703148 1.379066 22 6 0 2.422033 -1.312633 2.356755 23 6 0 -5.750543 -0.968044 -1.114189 24 6 0 3.974154 -0.572234 0.486525 25 6 0 -2.647622 3.850828 -0.312393 26 6 0 5.156478 -0.646898 1.241997 27 6 0 4.051412 -0.104294 -0.835832 28 6 0 6.373792 -0.263467 0.702452 29 6 0 5.264889 0.281036 -1.386200 30 6 0 6.437142 0.205320 -0.619743 31 6 0 7.689976 0.601966 -1.179980 32 1 0 -1.515049 -2.001806 1.018358 33 1 0 -0.397040 1.058968 1.147384 34 1 0 -1.864073 0.443371 1.929829 35 1 0 -0.171161 -2.125350 -1.726366 36 1 0 -1.805202 -2.707561 -1.356475 37 1 0 -0.400869 -3.481470 -0.610302 38 1 0 -1.068486 1.257874 -1.355373 39 1 0 -2.867641 0.013718 -2.548046 40 1 0 -6.011036 -1.476845 0.969645 41 1 0 -5.250717 -0.418136 -3.125057 42 1 0 -3.570127 2.313783 2.288938 43 1 0 3.103822 -1.354110 3.191045 44 1 0 -2.645622 4.637257 -1.051560 45 1 0 5.132988 -1.014281 2.260299 46 1 0 3.146923 -0.045973 -1.425731 47 1 0 7.277192 -0.327664 1.295992 48 1 0 5.310241 0.641666 -2.406382 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.476090 0.000000 3 F 8.776656 4.691411 0.000000 4 O 4.662678 4.301166 6.318476 0.000000 5 N 5.121337 3.635138 6.275733 2.958864 0.000000 6 N 2.568707 5.387545 8.767419 3.189523 4.856654 7 N 5.985074 4.794795 6.682075 2.832155 1.361162 8 N 7.195907 5.005854 6.543874 4.823264 2.192472 9 N 9.365092 12.922443 15.898324 9.644229 11.163265 10 C 3.893030 2.918878 5.697482 1.416828 2.505144 11 C 2.847422 3.145923 6.390926 2.410758 3.876110 12 C 3.712410 2.974700 6.427374 2.421960 1.458639 13 C 5.045035 2.385147 4.153294 2.431128 2.965203 14 C 3.931260 4.148402 6.391361 2.847676 5.076332 15 C 1.765139 4.196761 7.869944 3.061503 4.344192 16 C 5.260535 1.366371 3.598764 3.751412 3.515824 17 C 6.283937 3.628734 3.623124 2.755965 3.730131 18 C 2.549935 6.314462 10.030855 4.469747 5.715049 19 C 6.558688 2.338484 2.353090 4.883004 4.568050 20 C 7.424504 4.120564 2.363861 4.145597 4.735848 21 C 6.002428 3.828217 6.195681 4.232336 1.346713 22 C 1.723152 6.057086 10.194267 5.203428 5.926263 23 C 7.513154 3.594512 1.353856 5.003409 5.062519 24 C 3.994988 7.699384 11.203421 5.275352 6.676926 25 C 7.123640 5.432722 6.796167 4.074825 2.103162 26 C 4.714644 8.784145 12.503309 6.647339 7.815812 27 C 4.999329 8.141187 11.169668 5.002425 6.753711 28 C 6.090928 10.064705 13.620997 7.577574 8.838804 29 C 6.315936 9.507315 12.403165 6.178906 7.911988 30 C 6.787154 10.397468 13.582797 7.382318 8.888296 31 C 8.211220 11.789463 14.851092 8.609532 10.126992 32 H 2.766094 2.401069 6.096335 3.318945 4.145372 33 H 3.314316 3.900606 7.479982 2.612742 2.074569 34 H 3.448270 2.314939 6.387068 3.368144 2.062251 35 H 4.413078 5.005524 6.944923 2.570075 5.250625 36 H 4.792608 3.953191 5.453305 3.135305 5.229940 37 H 3.820591 4.654604 7.070957 3.875241 5.980840 38 H 5.243659 4.648381 6.469163 0.974350 2.474271 39 H 6.500695 4.509141 4.500998 2.337147 3.928470 40 H 6.958040 2.568661 2.613953 5.854710 5.260043 41 H 8.375784 5.202699 2.604409 4.760554 5.532907 42 H 5.911790 3.431682 6.182900 4.897932 2.135854 43 H 2.453160 6.860847 11.149030 6.246461 6.748325 44 H 8.055571 6.442510 7.328015 4.679058 3.143363 45 H 4.440433 8.748744 12.725140 7.137336 8.062328 46 H 4.940185 7.535683 10.261464 4.076804 6.094211 47 H 6.783885 10.914588 14.606403 8.614256 9.745932 48 H 7.139431 9.988782 12.535753 6.330876 8.211367 6 7 8 9 10 6 N 0.000000 7 N 5.148196 0.000000 8 N 7.007403 2.252677 0.000000 9 N 7.631253 10.765976 12.750875 0.000000 10 C 3.272618 3.037171 4.540348 10.455762 0.000000 11 C 2.507164 4.515344 5.991335 10.082819 1.574711 12 C 3.619785 2.449469 3.620468 10.494610 1.554504 13 C 4.716552 3.521807 4.489478 11.912708 1.544312 14 C 3.047811 5.469055 7.095631 10.145980 2.575829 15 C 1.295938 4.939359 6.534439 8.888540 2.583284 16 C 5.567224 4.392261 4.758074 13.004485 2.589005 17 C 5.545519 3.840751 4.850653 12.325930 2.560183 18 C 1.383083 6.048976 7.803782 6.869170 4.490453 19 C 6.894716 5.333189 5.339798 14.305790 3.881308 20 C 6.877898 4.875295 5.420485 13.681575 3.857415 21 C 6.103186 2.206194 1.324831 12.350724 3.631734 22 C 2.315766 6.525338 7.985082 7.770788 4.857750 23 C 7.434410 5.508557 5.625965 14.587710 4.343627 24 C 2.466209 6.769706 8.657803 5.394905 5.608233 25 C 6.455466 1.324079 1.357854 11.797770 4.189769 26 C 3.753184 7.957605 9.736380 4.828855 6.898881 27 C 2.856050 6.574243 8.642537 4.831572 5.678253 28 C 4.893384 8.821151 10.667349 3.506172 8.004861 29 C 4.242047 7.591790 9.675861 3.507966 6.976347 30 C 5.096538 8.663646 10.645858 2.585153 8.045740 31 C 6.492181 9.796755 11.785444 1.156592 9.365804 32 H 3.326790 5.031262 6.154251 10.955696 2.151514 33 H 2.996373 2.733055 4.159031 9.517734 2.164585 34 H 4.093399 3.317507 3.925442 11.163285 2.197895 35 H 2.838395 5.383299 7.248102 9.385400 2.860774 36 H 4.088294 5.613063 7.068239 11.122918 2.790954 37 H 3.262430 6.463588 8.046088 10.166618 3.519437 38 H 3.818834 1.987269 4.108431 9.782856 1.957813 39 H 5.327144 3.696230 5.084296 11.644142 2.724748 40 H 7.623012 6.154086 5.879302 15.135572 4.741890 41 H 7.615994 5.457159 6.020512 14.099035 4.724003 42 H 6.454144 3.235234 2.150981 12.960756 4.027394 43 H 3.357974 7.378432 8.721184 7.734492 5.874106 44 H 7.160350 2.104672 2.153923 11.956580 5.031809 45 H 4.109294 8.368218 9.991456 5.627138 7.184825 46 H 2.486624 5.827770 7.979141 5.645508 4.902250 47 H 5.854884 9.771046 11.542175 3.489727 8.980787 48 H 4.871388 7.724270 9.869818 3.493018 7.302382 11 12 13 14 15 11 C 0.000000 12 C 2.565333 0.000000 13 C 2.542487 2.550300 0.000000 14 C 1.539327 3.933816 3.088412 0.000000 15 C 1.512105 2.937862 3.902433 2.500942 0.000000 16 C 3.188423 3.122545 1.395200 3.848611 4.525609 17 C 3.578482 3.669757 1.399584 3.630036 4.943148 18 C 3.694481 4.502374 5.963005 4.304986 2.231149 19 C 4.463126 4.430376 2.455907 4.858921 5.858520 20 C 4.753567 4.838620 2.446421 4.679936 6.194339 21 C 4.946290 2.546144 3.678182 6.176795 5.477164 22 C 3.931313 4.633000 6.238111 4.776408 2.450919 23 C 5.084322 5.117012 2.799449 5.181353 6.551842 24 C 4.964640 5.630498 7.110654 5.363275 3.597726 25 C 5.710186 3.500722 4.344846 6.665507 6.198757 26 C 6.191227 6.778189 8.406357 6.627474 4.742456 27 C 5.259047 5.878806 7.139569 5.433912 4.144716 28 C 7.388231 7.909614 9.519555 7.710909 5.993381 29 C 6.623825 7.151519 8.417525 6.708460 5.531204 30 C 7.581776 8.080052 9.532002 7.753216 6.330937 31 C 8.957785 9.403069 10.835795 9.062127 7.741916 32 H 1.091207 2.836076 2.646944 2.147828 2.104314 33 H 2.804955 1.090254 3.482626 4.170130 2.599548 34 H 2.786924 1.087641 2.844779 4.262924 3.155423 35 H 2.176558 4.223712 3.563269 1.088936 2.769683 36 H 2.179712 4.268705 2.715574 1.091409 3.454379 37 H 2.166651 4.724920 4.025942 1.091935 2.719933 38 H 3.240212 2.425284 2.785538 3.814876 3.768730 39 H 3.767082 3.907530 2.134142 3.640609 4.973924 40 H 5.175265 5.109644 3.429786 5.637976 6.498155 41 H 5.630583 5.745477 3.429080 5.376804 7.046472 42 H 5.129552 2.885936 3.957835 6.439787 5.662269 43 H 4.962789 5.509261 7.236533 5.812958 3.508597 44 H 6.564303 4.483619 5.156917 7.394928 7.036605 45 H 6.370231 6.955854 8.665355 6.919782 4.868244 46 H 4.619611 5.275341 6.302694 4.696391 3.747049 47 H 8.321758 8.812682 10.499218 8.676159 6.885387 48 H 7.089551 7.576228 8.670395 7.046828 6.161598 16 17 18 19 20 16 C 0.000000 17 C 2.368179 0.000000 18 C 6.696306 6.876000 0.000000 19 C 1.384798 2.784422 8.051150 0.000000 20 C 2.754728 1.392455 8.207002 2.424861 0.000000 21 C 3.809651 4.382993 6.882851 4.589069 5.082308 22 C 6.705367 7.341717 1.372376 8.051414 8.603184 23 C 2.363131 2.384521 8.696159 1.385263 1.384385 24 C 7.979761 7.871224 1.474377 9.328360 9.236523 25 C 4.996736 4.501367 7.306847 5.698693 5.255822 26 C 9.191325 9.230832 2.512953 10.552429 10.591378 27 C 8.194050 7.671310 2.492971 9.497170 9.042045 28 C 10.394660 10.238351 3.785052 11.750037 11.612841 29 C 9.521144 8.852018 3.772520 10.808878 10.213547 30 C 10.550568 10.076125 4.284032 11.874529 11.448951 31 C 11.899573 11.301359 5.712583 13.210634 12.665830 32 H 2.773829 3.858337 4.312170 3.996390 4.827165 33 H 4.153630 4.520100 3.679718 5.490241 5.778760 34 H 2.912097 4.147180 4.831119 4.192830 5.145994 35 H 4.581644 3.845834 4.139385 5.591646 4.989198 36 H 3.381465 3.003965 5.372296 4.154771 3.839544 37 H 4.560927 4.628964 4.302570 5.512820 5.567930 38 H 4.069314 2.971102 4.974229 5.135637 4.293500 39 H 3.349430 1.081270 6.678879 3.865664 2.142625 40 H 2.152939 3.866175 8.697831 1.081811 3.409591 41 H 3.837047 2.164065 8.972830 3.399437 1.082383 42 H 3.713533 4.839557 7.160302 4.415458 5.414222 43 H 7.619847 8.378871 2.216282 8.954527 9.626446 44 H 5.895797 5.079203 8.008228 6.501176 5.749355 45 H 9.306518 9.611314 2.742510 10.667645 10.944560 46 H 7.441934 6.720177 2.686273 8.702210 8.080834 47 H 11.320656 11.264304 4.656516 12.683670 12.636690 48 H 9.864198 8.941499 4.638535 11.100529 10.272551 21 22 23 24 25 21 C 0.000000 22 C 6.929788 0.000000 23 C 5.148526 8.885786 0.000000 24 C 7.882910 2.540675 9.863502 0.000000 25 C 2.102603 7.712787 5.787272 8.003104 0.000000 26 C 8.948641 3.027057 11.163236 1.405063 9.140549 27 C 8.031705 3.782535 9.843875 1.404836 7.797053 28 C 9.988825 4.410654 12.279907 2.429039 9.967109 29 C 9.173908 4.962995 11.089361 2.429231 8.746674 30 C 10.097615 5.223487 12.254016 2.809756 9.793729 31 C 11.325133 6.627625 13.532066 4.238316 10.870775 32 H 4.990808 4.215078 4.853435 5.697180 6.107941 33 H 3.206634 3.877402 6.154957 4.712207 3.871763 34 H 2.653055 4.651507 5.134471 6.099137 4.153586 35 H 6.463274 4.904798 5.730935 4.949009 6.621698 36 H 6.208177 5.796845 4.318604 6.430958 6.694195 37 H 7.050644 4.634227 5.932135 5.367262 7.674584 38 H 3.722688 5.707112 5.189849 5.671870 3.210122 39 H 4.767556 7.334639 3.366144 7.507470 4.446343 40 H 5.087344 8.547964 2.160811 10.037715 6.429640 41 H 5.872257 9.472143 2.143785 9.907851 5.736832 42 H 1.078990 7.004390 5.206330 8.276108 3.159184 43 H 7.663793 1.078238 9.853115 2.946733 8.511438 44 H 3.145383 8.526367 6.408109 8.563056 1.079279 45 H 9.112805 2.729028 11.394760 2.164388 9.530264 46 H 7.413081 4.054268 8.950540 2.148949 7.071162 47 H 10.849743 5.066354 13.264273 3.409562 10.888004 48 H 9.486360 5.903262 11.251750 3.409926 8.832389 26 27 28 29 30 26 C 0.000000 27 C 2.415152 0.000000 28 C 1.385635 2.790180 0.000000 29 C 2.789307 1.387051 2.426647 0.000000 30 C 2.415047 2.415421 1.404270 1.402628 0.000000 31 C 3.720786 3.722417 2.454560 2.454907 1.428562 32 H 6.811391 6.166365 8.084271 7.547239 8.413805 33 H 5.810378 5.007500 6.913101 6.251533 7.110379 34 H 7.137922 6.552998 8.358738 7.864127 8.687183 35 H 6.275407 4.765275 7.225108 5.954582 7.094103 36 H 7.711249 6.430241 8.781157 7.675857 8.772906 37 H 6.507681 5.592762 7.614125 6.845384 7.768584 38 H 7.008899 5.323419 7.869984 6.408339 7.614688 39 H 8.898725 7.128737 9.800340 8.219451 9.504422 40 H 11.201622 10.314868 12.446993 11.652752 12.661475 41 H 11.288631 9.584814 12.239403 10.681313 11.969601 42 H 9.274446 8.584820 10.394262 9.782443 10.632566 43 H 2.917590 4.321540 4.251506 5.319312 5.297636 44 H 9.698219 8.208478 10.413620 9.036859 10.115588 45 H 1.082802 3.403514 2.128427 3.871976 3.388640 46 H 3.393551 1.081426 3.871583 2.143427 3.396808 47 H 2.145286 3.873012 1.082839 3.407936 2.158656 48 H 3.872300 2.146564 3.408116 1.082997 2.156938 31 32 33 34 35 31 C 0.000000 32 H 9.815539 0.000000 33 H 8.427651 3.261125 0.000000 34 H 10.048677 2.632772 1.772954 0.000000 35 H 8.338721 3.058563 4.295270 4.778288 0.000000 36 H 10.056964 2.494416 4.736980 4.553200 1.773662 37 H 9.080790 2.466442 4.868784 4.898735 1.771278 38 H 8.784739 4.057035 2.598884 3.476914 3.519806 39 H 10.662125 4.314056 4.566467 4.609026 3.538611 40 H 14.023554 4.526793 6.162701 4.669741 6.464764 41 H 13.125756 5.799235 6.632781 6.145196 5.538303 42 H 11.906033 4.945910 3.598081 2.556956 6.883425 43 H 6.630604 5.145293 4.717577 5.431536 5.958293 44 H 11.096155 7.045560 4.763993 5.204631 7.232646 45 H 4.581044 6.834766 6.009838 7.154916 6.727702 46 H 4.595601 5.615410 4.516800 6.050563 3.927324 47 H 2.676759 8.954514 7.799914 9.195594 8.236764 48 H 2.677457 8.080927 6.736205 8.385275 6.177748 36 37 38 39 40 36 H 0.000000 37 H 1.768575 0.000000 38 H 4.033290 4.843782 0.000000 39 H 3.154993 4.696398 2.491455 0.000000 40 H 4.961304 6.163499 6.108453 4.947410 0.000000 41 H 4.498992 6.263308 4.840646 2.489678 4.297155 42 H 6.451193 7.213511 4.544684 5.401870 4.697598 43 H 6.827172 5.590953 6.700787 8.394432 9.382447 44 H 7.399029 8.434889 3.741642 4.864759 7.265915 45 H 8.005419 6.704547 7.529546 9.390795 11.228046 46 H 5.622489 5.005436 4.413008 6.118671 9.573579 47 H 9.756503 8.516635 8.899102 10.854068 13.341818 48 H 7.934051 7.269315 6.494036 8.203179 12.002373 41 42 43 44 45 41 H 0.000000 42 H 6.292783 0.000000 43 H 10.515109 7.668692 0.000000 44 H 6.053340 4.172789 9.324821 0.000000 45 H 11.712335 9.317781 2.258161 10.169320 0.000000 46 H 8.575930 8.030315 4.798718 7.458299 4.297545 47 H 13.285419 11.208367 4.697002 11.341237 2.449273 48 H 10.638305 10.183464 6.338975 9.005334 4.954946 46 47 48 46 H 0.000000 47 H 4.954417 0.000000 48 H 2.472746 4.303030 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): 0.2697834 0.0616096 0.0586940 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 3073.0023167680 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 : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.02D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 5.98D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-23580.chk" B after Tr= -0.003859 0.011782 0.002502 Rot= 1.000000 -0.000558 -0.000072 0.000579 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= 42525675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 726. Iteration 1 A*A^-1 deviation from orthogonality is 2.02D-15 for 2738 1986. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 226. Iteration 1 A^-1*A deviation from orthogonality is 3.87D-15 for 1639 723. Error on total polarization charges = 0.01315 SCF Done: E(RB3LYP) = -1795.81564469 A.U. after 13 cycles NFock= 13 Conv=0.68D-08 -V/T= 2.0034 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000224120 -0.000057085 0.000036304 2 9 0.000101215 -0.000329108 -0.000081355 3 9 -0.000129854 -0.000060609 0.000001999 4 8 0.000110170 -0.000243873 0.000170705 5 7 0.000332996 0.000545025 -0.000689409 6 7 0.000354956 0.000189218 0.000064929 7 7 0.000777209 -0.001000308 -0.000795213 8 7 -0.000882050 0.000655828 0.000571675 9 7 -0.000208709 -0.000072323 0.000090473 10 6 -0.000071409 -0.000004603 0.000101751 11 6 -0.000170120 0.000614137 -0.000460340 12 6 0.000390086 -0.000139354 -0.000147810 13 6 -0.000112303 0.000386342 -0.000017109 14 6 0.000051467 0.000126860 0.000082092 15 6 0.000303258 0.000251349 0.000040017 16 6 0.000182768 0.000021883 0.000008702 17 6 0.000249866 -0.000145431 0.000235577 18 6 -0.000249291 -0.000111699 -0.000499598 19 6 -0.000272708 -0.000046996 -0.000206692 20 6 -0.000261156 -0.000088074 0.000066721 21 6 0.000176010 0.000977633 -0.001164194 22 6 -0.000208559 0.000009434 0.000184397 23 6 0.000245710 0.000089247 0.000057799 24 6 -0.000106117 0.000094455 -0.000278180 25 6 -0.000240335 -0.001504047 0.001832171 26 6 -0.000153431 0.000076470 -0.000252128 27 6 -0.000233334 -0.000301967 0.000620613 28 6 -0.000167914 0.000098924 -0.000338512 29 6 0.000246184 -0.000063849 0.000379234 30 6 0.000051540 -0.000010503 0.000067181 31 6 0.000513650 0.000156286 -0.000213392 32 1 -0.000486072 -0.000075130 0.000316577 33 1 0.000174675 -0.000081696 -0.000082211 34 1 0.000038504 0.000009007 0.000014342 35 1 0.000081103 0.000105625 -0.000038283 36 1 0.000039746 -0.000018521 0.000025289 37 1 0.000112300 -0.000038092 -0.000037855 38 1 -0.000098309 -0.000136106 0.000243283 39 1 0.000117841 0.000023142 0.000009458 40 1 0.000030106 0.000025656 -0.000061436 41 1 0.000019257 0.000002573 0.000090064 42 1 -0.000148220 0.000145755 -0.000033346 43 1 -0.000120831 0.000031110 -0.000037562 44 1 -0.000030122 -0.000066747 0.000152382 45 1 -0.000014182 -0.000025820 0.000005740 46 1 -0.000251906 -0.000043938 0.000020283 47 1 0.000054977 0.000046656 -0.000123831 48 1 0.000085456 -0.000016735 0.000068698 ------------------------------------------------------------------- Cartesian Forces: Max 0.001832171 RMS 0.000347307 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001633341 RMS 0.000287649 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= -2.57D-04 DEPred=-3.54D-04 R= 7.24D-01 TightC=F SS= 1.41D+00 RLast= 2.16D-01 DXNew= 2.5227D-01 6.4657D-01 Trust test= 7.24D-01 RLast= 2.16D-01 DXMaxT set to 2.52D-01 ITU= 1 -1 0 Eigenvalues --- 0.00226 0.00250 0.00301 0.00618 0.00765 Eigenvalues --- 0.00926 0.01107 0.01171 0.01398 0.01570 Eigenvalues --- 0.01602 0.01642 0.01695 0.01695 0.01753 Eigenvalues --- 0.01926 0.02042 0.02053 0.02113 0.02119 Eigenvalues --- 0.02136 0.02141 0.02154 0.02156 0.02162 Eigenvalues --- 0.02186 0.02195 0.02209 0.02227 0.02237 Eigenvalues --- 0.02279 0.02284 0.02287 0.02336 0.02440 Eigenvalues --- 0.02490 0.02522 0.02597 0.03586 0.04588 Eigenvalues --- 0.04805 0.04995 0.05390 0.05486 0.05628 Eigenvalues --- 0.05854 0.06358 0.06906 0.09381 0.12823 Eigenvalues --- 0.14483 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16008 0.16088 0.16940 Eigenvalues --- 0.17117 0.18358 0.19386 0.21825 0.22128 Eigenvalues --- 0.22519 0.22613 0.23246 0.23641 0.23868 Eigenvalues --- 0.23929 0.24391 0.24623 0.24776 0.24990 Eigenvalues --- 0.24999 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25320 0.26045 0.27210 0.28205 0.28342 Eigenvalues --- 0.28597 0.29888 0.31470 0.32048 0.34567 Eigenvalues --- 0.34616 0.34724 0.34801 0.34973 0.35125 Eigenvalues --- 0.35302 0.35569 0.35624 0.35636 0.35722 Eigenvalues --- 0.35783 0.35799 0.35821 0.36071 0.36131 Eigenvalues --- 0.36247 0.37219 0.40932 0.41402 0.42038 Eigenvalues --- 0.42330 0.42744 0.43165 0.44981 0.45241 Eigenvalues --- 0.46348 0.46436 0.46615 0.47055 0.47391 Eigenvalues --- 0.47639 0.48003 0.48205 0.48841 0.50777 Eigenvalues --- 0.51099 0.52313 0.52661 0.54128 0.58126 Eigenvalues --- 0.60775 0.65337 1.30165 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 1 RFO step: Lambda=-1.03913239D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.29915 0.18234 0.51850 Iteration 1 RMS(Cart)= 0.02857135 RMS(Int)= 0.00015438 Iteration 2 RMS(Cart)= 0.00028309 RMS(Int)= 0.00000182 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000182 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33563 -0.00012 0.00172 -0.00204 -0.00031 3.33531 R2 3.25629 -0.00004 0.00176 -0.00188 -0.00013 3.25616 R3 2.58207 -0.00000 0.00090 -0.00097 -0.00007 2.58200 R4 2.55842 0.00013 -0.00355 0.00390 0.00035 2.55877 R5 2.67742 -0.00046 -0.00287 0.00245 -0.00042 2.67700 R6 1.84125 -0.00013 -0.00029 0.00025 -0.00003 1.84122 R7 2.57222 -0.00106 -0.00145 0.00053 -0.00092 2.57130 R8 2.75643 -0.00018 -0.00136 0.00135 -0.00001 2.75642 R9 2.54492 0.00055 0.00244 -0.00203 0.00040 2.54532 R10 2.44897 -0.00023 -0.00190 0.00183 -0.00008 2.44889 R11 2.61365 -0.00067 -0.00158 0.00093 -0.00066 2.61299 R12 2.50215 0.00031 0.00084 -0.00059 0.00025 2.50240 R13 2.50357 -0.00103 -0.00304 0.00231 -0.00073 2.50284 R14 2.56597 -0.00030 -0.00133 0.00103 -0.00030 2.56567 R15 2.18564 -0.00024 -0.00060 0.00054 -0.00006 2.18558 R16 2.97577 -0.00120 -0.00090 -0.00146 -0.00236 2.97342 R17 2.93759 -0.00051 -0.00083 -0.00008 -0.00090 2.93669 R18 2.91833 -0.00016 -0.00067 0.00051 -0.00015 2.91817 R19 2.90891 -0.00012 -0.00046 0.00028 -0.00018 2.90873 R20 2.85746 -0.00033 -0.00097 0.00044 -0.00053 2.85693 R21 2.06208 0.00053 0.00140 -0.00084 0.00055 2.06264 R22 2.06028 0.00014 0.00036 -0.00017 0.00019 2.06047 R23 2.05534 -0.00001 0.00039 -0.00031 0.00008 2.05543 R24 2.63655 -0.00006 -0.00058 0.00059 0.00001 2.63656 R25 2.64483 -0.00032 -0.00054 0.00022 -0.00032 2.64451 R26 2.05779 0.00011 -0.00015 0.00035 0.00020 2.05799 R27 2.06246 -0.00004 0.00019 -0.00026 -0.00007 2.06239 R28 2.06346 0.00006 0.00023 -0.00014 0.00009 2.06354 R29 2.61689 0.00020 0.00007 0.00015 0.00022 2.61711 R30 2.63136 0.00018 -0.00013 0.00035 0.00021 2.63157 R31 2.04330 0.00008 0.00035 -0.00028 0.00007 2.04337 R32 2.59342 0.00030 0.00026 0.00005 0.00032 2.59373 R33 2.78617 -0.00020 -0.00027 -0.00002 -0.00029 2.78587 R34 2.61777 -0.00021 0.00033 -0.00059 -0.00026 2.61751 R35 2.04433 -0.00007 -0.00015 0.00005 -0.00010 2.04423 R36 2.61611 -0.00015 0.00034 -0.00055 -0.00021 2.61590 R37 2.04541 -0.00009 -0.00010 -0.00003 -0.00013 2.04528 R38 2.03900 -0.00002 0.00031 -0.00037 -0.00006 2.03894 R39 2.03757 -0.00011 -0.00020 0.00005 -0.00014 2.03743 R40 2.65518 -0.00015 -0.00114 0.00103 -0.00011 2.65507 R41 2.65476 -0.00073 -0.00133 0.00055 -0.00079 2.65397 R42 2.03954 -0.00015 -0.00019 -0.00003 -0.00022 2.03932 R43 2.61847 0.00023 0.00031 -0.00006 0.00025 2.61872 R44 2.04620 0.00002 0.00052 -0.00053 -0.00001 2.04619 R45 2.62115 0.00033 0.00040 -0.00005 0.00034 2.62149 R46 2.04360 0.00020 0.00058 -0.00032 0.00026 2.04386 R47 2.65369 -0.00036 -0.00095 0.00058 -0.00037 2.65332 R48 2.04627 -0.00002 0.00015 -0.00020 -0.00005 2.04622 R49 2.65058 -0.00021 -0.00068 0.00048 -0.00020 2.65038 R50 2.04657 -0.00007 0.00011 -0.00022 -0.00011 2.04646 R51 2.69959 0.00034 0.00131 -0.00096 0.00036 2.69995 A1 1.55798 -0.00031 -0.00159 0.00112 -0.00047 1.55751 A2 1.89376 -0.00048 -0.00035 -0.00084 -0.00119 1.89257 A3 2.10433 -0.00045 -0.00120 0.00079 -0.00042 2.10391 A4 1.90452 0.00028 -0.00047 0.00092 0.00046 1.90497 A5 2.27434 0.00016 0.00166 -0.00171 -0.00005 2.27429 A6 1.96767 -0.00014 0.00080 -0.00129 -0.00049 1.96718 A7 1.79954 -0.00127 -0.00251 -0.00001 -0.00252 1.79702 A8 1.80130 -0.00138 -0.00274 -0.00042 -0.00316 1.79814 A9 1.87220 0.00015 -0.00039 -0.00087 -0.00126 1.87094 A10 1.90431 -0.00030 -0.00093 -0.00009 -0.00103 1.90328 A11 1.92507 0.00001 0.00067 0.00039 0.00106 1.92613 A12 1.92210 -0.00026 0.00019 -0.00135 -0.00116 1.92093 A13 1.90592 -0.00012 -0.00174 0.00281 0.00108 1.90700 A14 1.93331 0.00050 0.00212 -0.00089 0.00122 1.93453 A15 1.94801 0.00029 -0.00178 0.00214 0.00036 1.94837 A16 1.98284 -0.00043 -0.00222 0.00015 -0.00207 1.98077 A17 1.85347 -0.00006 0.00068 -0.00052 0.00016 1.85362 A18 1.92136 0.00001 -0.00112 0.00074 -0.00037 1.92099 A19 1.88958 0.00006 0.00344 -0.00174 0.00170 1.89128 A20 1.86310 0.00014 0.00155 -0.00110 0.00045 1.86355 A21 1.96259 -0.00062 -0.00085 -0.00024 -0.00109 1.96150 A22 1.88651 0.00026 0.00096 -0.00026 0.00070 1.88721 A23 1.87232 0.00021 0.00137 -0.00122 0.00015 1.87247 A24 1.89516 -0.00009 -0.00313 0.00247 -0.00066 1.89450 A25 1.94349 0.00031 0.00053 0.00022 0.00075 1.94424 A26 1.90224 -0.00006 0.00125 -0.00105 0.00020 1.90244 A27 2.15354 0.00013 0.00057 -0.00039 0.00018 2.15373 A28 2.10764 -0.00016 -0.00082 0.00062 -0.00019 2.10745 A29 2.02197 0.00003 0.00019 -0.00021 -0.00002 2.02196 A30 1.93115 -0.00014 -0.00365 0.00332 -0.00033 1.93082 A31 1.93295 0.00004 0.00036 -0.00015 0.00021 1.93317 A32 1.91441 0.00007 0.00115 -0.00096 0.00019 1.91460 A33 1.90021 0.00005 0.00081 -0.00079 0.00002 1.90023 A34 1.89579 -0.00001 0.00066 -0.00092 -0.00026 1.89552 A35 1.88841 -0.00001 0.00076 -0.00059 0.00017 1.88858 A36 1.97590 0.00038 0.00068 0.00002 0.00071 1.97661 A37 2.10232 -0.00022 0.00091 -0.00140 -0.00049 2.10183 A38 2.20427 -0.00016 -0.00144 0.00128 -0.00016 2.20411 A39 2.08504 -0.00001 -0.00040 0.00041 0.00001 2.08505 A40 2.03193 0.00005 0.00050 -0.00048 0.00002 2.03195 A41 2.16622 -0.00004 -0.00010 0.00007 -0.00003 2.16618 A42 2.13589 -0.00001 -0.00042 0.00044 0.00002 2.13591 A43 2.06160 -0.00009 -0.00259 0.00254 -0.00005 2.06155 A44 2.08565 0.00010 0.00302 -0.00298 0.00003 2.08569 A45 1.99614 0.00005 -0.00040 0.00051 0.00012 1.99625 A46 2.08206 -0.00061 -0.00292 0.00180 -0.00113 2.08094 A47 2.20498 0.00056 0.00332 -0.00231 0.00101 2.20599 A48 2.04378 0.00000 0.00081 -0.00083 -0.00002 2.04377 A49 2.11341 0.00002 0.00024 -0.00021 0.00003 2.11345 A50 2.12599 -0.00002 -0.00105 0.00103 -0.00001 2.12597 A51 2.06552 0.00003 0.00120 -0.00120 -0.00001 2.06551 A52 2.11968 -0.00001 0.00081 -0.00087 -0.00006 2.11963 A53 2.09798 -0.00002 -0.00201 0.00207 0.00006 2.09805 A54 1.92514 0.00073 0.00204 -0.00039 0.00165 1.92679 A55 2.14725 -0.00016 -0.00033 0.00015 -0.00019 2.14706 A56 2.21078 -0.00057 -0.00170 0.00023 -0.00147 2.20931 A57 1.92704 0.00003 0.00051 -0.00037 0.00014 1.92718 A58 2.10317 -0.00008 0.00028 -0.00059 -0.00030 2.10287 A59 2.25296 0.00004 -0.00079 0.00096 0.00017 2.25313 A60 2.06681 -0.00004 0.00065 -0.00077 -0.00012 2.06670 A61 2.08338 0.00006 0.00103 -0.00096 0.00007 2.08345 A62 2.13299 -0.00002 -0.00168 0.00173 0.00005 2.13304 A63 2.12118 0.00062 0.00278 -0.00161 0.00117 2.12235 A64 2.09336 -0.00050 -0.00260 0.00169 -0.00091 2.09245 A65 2.06864 -0.00011 -0.00018 -0.00008 -0.00026 2.06838 A66 1.99426 0.00163 0.00368 -0.00011 0.00357 1.99783 A67 2.12809 -0.00075 -0.00149 -0.00009 -0.00159 2.12650 A68 2.16083 -0.00088 -0.00219 0.00021 -0.00198 2.15884 A69 2.11202 0.00007 0.00011 0.00003 0.00014 2.11217 A70 2.10067 -0.00005 -0.00066 0.00056 -0.00009 2.10058 A71 2.07047 -0.00002 0.00054 -0.00059 -0.00005 2.07041 A72 2.11080 0.00001 -0.00077 0.00079 0.00002 2.11082 A73 2.07764 -0.00017 -0.00245 0.00205 -0.00039 2.07725 A74 2.09474 0.00016 0.00322 -0.00284 0.00038 2.09511 A75 2.09282 0.00015 0.00119 -0.00091 0.00028 2.09310 A76 2.09798 0.00007 0.00118 -0.00095 0.00023 2.09821 A77 2.09238 -0.00022 -0.00237 0.00187 -0.00051 2.09187 A78 2.09364 0.00026 0.00202 -0.00154 0.00048 2.09412 A79 2.09777 -0.00004 0.00031 -0.00033 -0.00002 2.09775 A80 2.09177 -0.00022 -0.00233 0.00187 -0.00046 2.09131 A81 2.08843 -0.00037 -0.00237 0.00171 -0.00066 2.08777 A82 2.09613 0.00016 0.00084 -0.00054 0.00030 2.09643 A83 2.09863 0.00021 0.00153 -0.00117 0.00036 2.09899 A84 3.14057 -0.00000 -0.00024 0.00033 0.00008 3.14065 A85 3.14083 0.00001 0.00014 0.00032 0.00046 3.14129 D1 0.00861 0.00002 -0.00003 0.00060 0.00057 0.00918 D2 3.11271 0.00006 0.00445 -0.00225 0.00220 3.11491 D3 -0.00521 -0.00005 -0.00078 -0.00072 -0.00150 -0.00671 D4 3.13259 -0.00003 -0.00051 -0.00037 -0.00089 3.13171 D5 -2.75380 0.00013 0.00729 -0.00341 0.00387 -2.74993 D6 -0.67197 -0.00026 0.00678 -0.00558 0.00121 -0.67076 D7 1.45542 0.00018 0.00923 -0.00650 0.00273 1.45815 D8 3.13636 0.00004 -0.00071 0.00131 0.00060 3.13696 D9 -0.00358 0.00011 0.00138 0.00151 0.00289 -0.00069 D10 -1.02593 0.00029 0.00218 0.00494 0.00712 -1.01882 D11 1.06583 -0.00003 -0.00160 0.00769 0.00609 1.07192 D12 3.11472 0.00015 0.00110 0.00567 0.00677 3.12149 D13 2.11361 0.00020 -0.00042 0.00470 0.00428 2.11789 D14 -2.07782 -0.00011 -0.00419 0.00744 0.00325 -2.07456 D15 -0.02892 0.00006 -0.00149 0.00542 0.00393 -0.02499 D16 -0.00032 -0.00010 -0.00125 -0.00164 -0.00289 -0.00321 D17 -3.13553 -0.00007 -0.00239 0.00056 -0.00183 -3.13736 D18 -3.14004 -0.00002 0.00112 -0.00142 -0.00030 -3.14034 D19 0.00793 0.00001 -0.00002 0.00078 0.00076 0.00869 D20 -0.00950 0.00002 0.00083 -0.00029 0.00054 -0.00896 D21 -3.11099 -0.00002 -0.00402 0.00283 -0.00120 -3.11218 D22 0.00547 -0.00006 -0.00148 -0.00029 -0.00177 0.00370 D23 -3.13401 -0.00001 -0.00020 0.00009 -0.00011 -3.13411 D24 0.00643 -0.00007 -0.00110 -0.00094 -0.00203 0.00440 D25 -3.13941 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-0.00122 -0.00368 -0.00490 1.05341 D62 -1.02486 -0.00009 -0.00312 -0.00224 -0.00537 -1.03023 D63 1.92731 -0.00016 -0.00105 -0.00221 -0.00326 1.92406 D64 -1.25704 -0.00010 0.00411 -0.00549 -0.00138 -1.25842 D65 -2.15672 -0.00009 -0.00601 0.00135 -0.00466 -2.16137 D66 0.94212 -0.00003 -0.00085 -0.00193 -0.00278 0.93933 D67 -0.10958 0.00007 -0.00163 -0.00095 -0.00258 -0.11216 D68 2.98925 0.00012 0.00352 -0.00423 -0.00071 2.98854 D69 0.01015 -0.00014 0.00129 -0.00223 -0.00094 0.00922 D70 -3.13481 0.00006 0.00317 -0.00183 0.00134 -3.13347 D71 -3.13934 -0.00029 -0.00419 0.00028 -0.00391 3.13993 D72 -0.00112 -0.00009 -0.00232 0.00068 -0.00164 -0.00275 D73 3.13450 -0.00003 -0.00295 0.00208 -0.00087 3.13362 D74 0.00242 -0.00008 -0.00344 0.00241 -0.00103 0.00138 D75 0.00058 0.00011 0.00236 -0.00035 0.00201 0.00259 D76 -3.13150 0.00007 0.00188 -0.00002 0.00186 -3.12964 D77 3.13936 0.00021 0.00263 -0.00013 0.00249 -3.14133 D78 -0.00072 0.00016 0.00205 -0.00018 0.00188 0.00115 D79 0.00104 0.00001 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0.00038 0.00080 3.14153 D98 -0.00006 -0.00003 -0.00072 0.00028 -0.00044 -0.00050 D99 -0.00251 0.00003 0.00063 -0.00028 0.00035 -0.00216 D100 3.13988 -0.00004 -0.00052 -0.00038 -0.00089 3.13899 D101 -3.13509 -0.00001 0.00011 -0.00040 -0.00030 -3.13538 D102 0.01431 0.00000 0.00100 -0.00107 -0.00007 0.01425 D103 0.00490 0.00000 0.00034 -0.00022 0.00011 0.00501 D104 -3.12889 0.00002 0.00123 -0.00089 0.00034 -3.12854 D105 3.13609 0.00001 -0.00028 0.00048 0.00020 3.13629 D106 -0.00447 0.00001 -0.00061 0.00093 0.00032 -0.00415 D107 -0.00392 -0.00001 -0.00051 0.00031 -0.00020 -0.00412 D108 3.13871 -0.00001 -0.00084 0.00076 -0.00009 3.13862 D109 -0.00257 -0.00000 -0.00001 -0.00001 -0.00002 -0.00258 D110 -3.14014 0.00001 0.00036 -0.00020 0.00016 -3.13998 D111 3.13135 -0.00001 -0.00090 0.00065 -0.00024 3.13111 D112 -0.00623 -0.00000 -0.00053 0.00046 -0.00006 -0.00629 D113 0.00063 0.00001 0.00036 -0.00017 0.00019 0.00082 D114 -3.13968 -0.00000 -0.00007 0.00000 -0.00007 -3.13974 D115 3.14118 0.00001 0.00069 -0.00062 0.00008 3.14126 D116 0.00087 -0.00001 0.00026 -0.00044 -0.00018 0.00069 D117 -0.00082 0.00000 -0.00015 0.00015 0.00000 -0.00082 D118 3.14136 0.00001 0.00034 -0.00006 0.00028 -3.14155 D119 3.13677 -0.00001 -0.00051 0.00033 -0.00018 3.13659 D120 -0.00424 0.00000 -0.00002 0.00012 0.00010 -0.00414 D121 0.00178 -0.00000 -0.00002 -0.00006 -0.00009 0.00169 D122 -3.14040 -0.00002 -0.00051 0.00015 -0.00036 -3.14076 D123 -3.14109 0.00001 0.00040 -0.00023 0.00017 -3.14092 D124 -0.00009 -0.00000 -0.00009 -0.00002 -0.00011 -0.00019 Item Value Threshold Converged? Maximum Force 0.001633 0.000450 NO RMS Force 0.000288 0.000300 YES Maximum Displacement 0.113850 0.001800 NO RMS Displacement 0.028549 0.001200 NO Predicted change in Energy=-5.234057D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.739522 -1.712249 2.555006 2 9 0 -3.568166 -1.109035 1.765894 3 9 0 -7.069598 -1.191881 -1.355462 4 8 0 -0.923462 0.278014 -1.331084 5 7 0 -2.127257 2.079602 0.688854 6 7 0 1.559318 -1.017541 0.221419 7 7 0 -1.827046 2.804978 -0.422513 8 7 0 -3.456770 3.823007 0.758062 9 7 0 8.706084 0.937504 -1.597690 10 6 0 -1.583408 -0.206656 -0.175083 11 6 0 -0.887977 -1.560373 0.224438 12 6 0 -1.427257 0.831364 0.970837 13 6 0 -3.074483 -0.470010 -0.478382 14 6 0 -0.802189 -2.528204 -0.969370 15 6 0 0.479599 -1.375973 0.841972 16 6 0 -3.988019 -0.906648 0.481515 17 6 0 -3.584858 -0.289453 -1.768840 18 6 0 2.662948 -0.971864 1.053209 19 6 0 -5.325680 -1.156186 0.223879 20 6 0 -4.920974 -0.525799 -2.082179 21 6 0 -3.102893 2.705597 1.374767 22 6 0 2.404461 -1.315141 2.356750 23 6 0 -5.766357 -0.955833 -1.073904 24 6 0 3.967820 -0.570921 0.496539 25 6 0 -2.652750 3.836599 -0.335874 26 6 0 5.146282 -0.641553 1.258300 27 6 0 4.051024 -0.103591 -0.825231 28 6 0 6.365461 -0.254604 0.725181 29 6 0 5.266508 0.285321 -1.369069 30 6 0 6.434976 0.213748 -0.596653 31 6 0 7.689836 0.613715 -1.150439 32 1 0 -1.520659 -2.013586 0.989737 33 1 0 -0.367422 1.056750 1.092590 34 1 0 -1.817791 0.446961 1.910398 35 1 0 -0.160451 -2.120035 -1.748842 36 1 0 -1.792499 -2.714028 -1.388709 37 1 0 -0.386442 -3.482780 -0.640187 38 1 0 -1.071128 1.239290 -1.389956 39 1 0 -2.905863 0.037488 -2.544275 40 1 0 -5.992217 -1.491986 1.006933 41 1 0 -5.299488 -0.382109 -3.085915 42 1 0 -3.509880 2.324254 2.298398 43 1 0 3.079884 -1.354498 3.196206 44 1 0 -2.669280 4.616744 -1.081324 45 1 0 5.118443 -1.008740 2.276557 46 1 0 3.149333 -0.048482 -1.419956 47 1 0 7.265932 -0.315823 1.323422 48 1 0 5.316435 0.645459 -2.389150 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.420717 0.000000 3 F 8.748994 4.691455 0.000000 4 O 4.672083 4.302283 6.319507 0.000000 5 N 5.106768 3.661099 6.269654 2.962261 0.000000 6 N 2.569107 5.355825 8.773547 3.202019 4.837523 7 N 5.988174 4.810418 6.658049 2.833286 1.360674 8 N 7.174743 5.035194 6.532121 4.832096 2.193594 9 N 9.366546 12.890277 15.920587 9.655784 11.130766 10 C 3.887956 2.919065 5.697564 1.416606 2.503824 11 C 2.846641 3.124613 6.390955 2.408438 3.873102 12 C 3.697904 2.996792 6.429712 2.420505 1.458634 13 C 5.029039 2.385131 4.153470 2.431775 2.959764 14 C 3.932414 4.140814 6.419910 2.832032 5.073203 15 C 1.764972 4.160443 7.864666 3.070248 4.331298 16 C 5.224749 1.366333 3.598884 3.752392 3.524644 17 C 6.278555 3.628544 3.623350 2.756207 3.711777 18 C 2.550124 6.273238 10.028587 4.484349 5.691244 19 C 6.521506 2.338566 2.353049 4.884093 4.573450 20 C 7.412986 4.120427 2.363973 4.146126 4.719279 21 C 5.972812 3.862756 6.195097 4.238480 1.346927 22 C 1.723085 6.005319 10.176124 5.216640 5.902764 23 C 7.487831 3.594435 1.354042 5.004213 5.056109 24 C 3.995226 7.661065 11.208930 5.290136 6.649227 25 C 7.117192 5.451121 6.770060 4.079756 2.100774 26 C 4.716712 8.741727 12.504492 6.662755 7.786740 27 C 4.997983 8.110296 11.186320 5.014681 6.725321 28 C 6.092962 10.024475 13.627486 7.592122 8.807730 29 C 6.315240 9.477536 12.424243 6.190091 7.881767 30 C 6.788270 10.363119 13.598716 7.395277 8.856961 31 C 8.212631 11.756508 14.870881 8.621731 10.094907 32 H 2.765734 2.369159 6.079957 3.315764 4.148817 33 H 3.321346 3.922847 7.481207 2.605726 2.075150 34 H 3.408454 2.346448 6.397899 3.366835 2.062391 35 H 4.415806 4.998801 6.982301 2.550950 5.239049 36 H 4.792450 3.959863 5.492342 3.116225 5.235191 37 H 3.822542 4.641902 7.101015 3.861256 5.978033 38 H 5.249073 4.659315 6.472513 0.974332 2.478504 39 H 6.507924 4.508959 4.501257 2.336578 3.902510 40 H 6.910958 2.568792 2.613757 5.855894 5.272128 41 H 8.370119 5.202494 2.604513 4.760756 5.511076 42 H 5.866568 3.474828 6.195602 4.904059 2.135915 43 H 2.452839 6.804602 11.124572 6.260050 6.722661 44 H 8.055991 6.457492 7.292330 4.683465 3.140766 45 H 4.443806 8.702184 12.719019 7.153700 8.034851 46 H 4.937169 7.509941 10.282902 4.086828 6.067802 47 H 6.786814 10.872104 14.609973 8.629324 9.714563 48 H 7.138039 9.963873 12.564161 6.339624 8.181651 6 7 8 9 10 6 N 0.000000 7 N 5.147209 0.000000 8 N 6.991425 2.255248 0.000000 9 N 7.629392 10.761753 12.720484 0.000000 10 C 3.269782 3.031586 4.540751 10.450194 0.000000 11 C 2.506776 4.511838 5.988675 10.079957 1.573465 12 C 3.591616 2.448756 3.621342 10.454338 1.554027 13 C 4.718222 3.504963 4.483853 11.917034 1.544231 14 C 3.045783 5.458224 7.097091 10.139683 2.575031 15 C 1.295898 4.939623 6.521613 8.887023 2.580252 16 C 5.554538 4.388991 4.767425 12.994778 2.589066 17 C 5.563613 3.804997 4.828454 12.353217 2.559828 18 C 1.382736 6.049986 7.780029 6.869676 4.486177 19 C 6.886394 5.324386 5.345141 14.303568 3.881415 20 C 6.895111 4.839520 5.396570 13.713960 3.857229 21 C 6.076856 2.206327 1.324446 12.305023 3.632091 22 C 2.315701 6.527276 7.956782 7.773189 4.852012 23 C 7.439569 5.485087 5.614944 14.605157 4.343525 24 C 2.464964 6.769182 8.631312 5.395580 5.603562 25 C 6.450951 1.324212 1.357693 11.790676 4.185362 26 C 3.752705 7.958078 9.705412 4.829316 6.894378 27 C 2.852960 6.570666 8.619278 4.832200 5.672754 28 C 4.892327 8.820171 10.635047 3.506475 7.999831 29 C 4.239147 7.587038 9.650673 3.508318 6.970581 30 C 5.094836 8.660589 10.616432 2.585311 8.040456 31 C 6.490474 9.792985 11.755372 1.156560 9.360416 32 H 3.326962 5.030595 6.153700 10.953994 2.150754 33 H 2.962085 2.735387 4.160307 9.464689 2.163749 34 H 4.049973 3.317047 3.925788 11.104020 2.198041 35 H 2.838138 5.365858 7.243620 9.380130 2.857017 36 H 4.087206 5.603048 7.078930 11.117445 2.793479 37 H 3.256647 6.454349 8.047144 10.155282 3.518812 38 H 3.822181 1.989657 4.120784 9.784074 1.956810 39 H 5.357237 3.650304 5.053621 11.685177 2.724254 40 H 7.607089 6.152712 5.894029 15.123707 4.742028 41 H 7.641037 5.413787 5.987885 14.146103 4.723661 42 H 6.417024 3.235179 2.149817 12.896990 4.029256 43 H 3.357829 7.380672 8.687862 7.738788 5.867659 44 H 7.164032 2.103780 2.152557 11.966719 5.026488 45 H 4.109871 8.370737 9.959211 5.627506 7.181134 46 H 2.482204 5.822497 7.960703 5.646347 4.896281 47 H 5.854252 9.770872 11.507645 3.489665 8.975982 48 H 4.867912 7.717545 9.847379 3.493053 7.296302 11 12 13 14 15 11 C 0.000000 12 C 2.562877 0.000000 13 C 2.542372 2.550915 0.000000 14 C 1.539232 3.929607 3.104924 0.000000 15 C 1.511825 2.919768 3.898153 2.500315 0.000000 16 C 3.178633 3.133309 1.395207 3.857982 4.506640 17 C 3.586302 3.662963 1.399416 3.659837 4.951431 18 C 3.693544 4.470816 5.959508 4.303509 2.230457 19 C 4.456072 4.439145 2.455992 4.875270 5.842227 20 C 4.759821 4.834134 2.446386 4.713000 6.199971 21 C 4.942430 2.546304 3.676881 6.179069 5.456861 22 C 3.930272 4.605464 6.226640 4.776735 2.450173 23 C 5.084265 5.118870 2.799439 5.208286 6.546683 24 C 4.963045 5.594481 7.110182 5.360301 3.596543 25 C 5.705759 3.498680 4.329556 6.658575 6.194339 26 C 6.190749 6.742665 8.403955 6.626180 4.742429 27 C 5.255259 5.840510 7.143348 5.427080 4.141690 28 C 7.387025 7.871857 9.518798 7.708175 5.992870 29 C 6.619934 7.111948 8.422350 6.701101 5.528390 30 C 7.579401 8.040720 9.534742 7.748146 6.329563 31 C 8.955212 9.363150 10.839589 9.056430 7.740548 32 H 1.091501 2.846546 2.636735 2.149217 2.104618 33 H 2.806064 1.090354 3.482403 4.158437 2.588126 34 H 2.781440 1.087685 2.850681 4.263347 3.121318 35 H 2.176315 4.208587 3.581652 1.089039 2.770488 36 H 2.179753 4.274420 2.740035 1.091371 3.453803 37 H 2.166740 4.721285 4.040857 1.091981 2.717619 38 H 3.236962 2.422101 2.786773 3.800426 3.771718 39 H 3.780316 3.895192 2.133987 3.672675 4.992583 40 H 5.164324 5.122316 3.429835 5.649417 6.474957 41 H 5.639873 5.737937 3.428936 5.413981 7.057896 42 H 5.125038 2.885907 3.963331 6.446414 5.632832 43 H 4.961624 5.481293 7.222267 5.813785 3.507758 44 H 6.560094 4.481416 5.138366 7.385720 7.037554 45 H 6.371230 6.923661 8.660482 6.920888 4.869473 46 H 4.614078 5.237862 6.308735 4.686851 3.742463 47 H 8.321232 8.775642 10.497355 8.674451 6.885495 48 H 7.084579 7.536673 8.677719 7.037433 6.158029 16 17 18 19 20 16 C 0.000000 17 C 2.368030 0.000000 18 C 6.675811 6.889465 0.000000 19 C 1.384913 2.784352 8.033676 0.000000 20 C 2.754628 1.392568 8.218607 2.424681 0.000000 21 C 3.824874 4.368625 6.846316 4.602032 5.069301 22 C 6.674367 7.344690 1.372543 8.020566 8.601694 23 C 2.363098 2.384520 8.693563 1.385127 1.384276 24 C 7.962934 7.890128 1.474222 9.315902 9.255404 25 C 4.994944 4.466153 7.301200 5.690851 5.217752 26 C 9.171102 9.247721 2.513586 10.535505 10.607631 27 C 8.184051 7.696209 2.491825 9.493744 9.069450 28 C 10.376854 10.258178 3.785587 11.736565 11.633505 29 C 9.512714 8.879013 3.771799 10.807862 10.244571 30 C 10.538337 10.100708 4.284380 11.868573 11.476555 31 C 11.888948 11.327704 5.713120 13.207005 12.696424 32 H 2.751630 3.852700 4.311819 3.974904 4.817917 33 H 4.163781 4.511312 3.646912 5.498734 5.772214 34 H 2.929822 4.147484 4.777537 4.209479 5.149435 35 H 4.593156 3.883039 4.140213 5.612506 5.031430 36 H 3.403626 3.039016 5.371136 4.184577 3.880285 37 H 4.567935 4.658440 4.297797 5.527723 5.602237 38 H 4.076237 2.966386 4.980119 5.142371 4.291390 39 H 3.349307 1.081307 6.706141 3.865624 2.142778 40 H 2.153019 3.866054 8.670902 1.081761 3.409353 41 H 3.836880 2.164077 8.993361 3.399208 1.082315 42 H 3.737433 4.835236 7.107651 4.440070 5.413265 43 H 7.584548 8.378829 2.216457 8.917823 9.620905 44 H 5.889771 5.038029 8.013828 6.487429 5.702419 45 H 9.282255 9.624451 2.743610 10.644949 10.955442 46 H 7.435983 6.747527 2.684353 8.703738 8.111488 47 H 11.300854 11.282838 4.657346 12.667435 12.655548 48 H 9.860153 8.971726 4.637517 11.105335 10.308764 21 22 23 24 25 21 C 0.000000 22 C 6.889236 0.000000 23 C 5.147436 8.869090 0.000000 24 C 7.842311 2.541327 9.867556 0.000000 25 C 2.099545 7.704936 5.762521 7.996943 0.000000 26 C 8.903138 3.029504 11.163495 1.405005 9.133462 27 C 7.994377 3.782067 9.857440 1.404420 7.791351 28 C 9.941554 4.413194 12.284521 2.429201 9.959514 29 C 9.134181 4.963317 11.106381 2.429039 8.740350 30 C 10.053196 5.225432 12.266548 2.810272 9.786716 31 C 11.279878 6.629937 13.547637 4.239022 10.863682 32 H 4.992235 4.214631 4.837707 5.696309 6.104388 33 H 3.206419 3.860997 6.155704 4.668931 3.871795 34 H 2.653267 4.596917 5.144420 6.042217 4.151210 35 H 6.457679 4.907394 5.765162 4.948142 6.609805 36 H 6.223044 5.796535 4.356823 6.428712 6.690233 37 H 7.052316 4.633511 5.959619 5.360099 7.668251 38 H 3.731195 5.713374 5.192651 5.676860 3.218482 39 H 4.745157 7.351815 3.366170 7.540838 4.401630 40 H 5.109129 8.506319 2.160638 10.015548 6.430318 41 H 5.852918 9.478606 2.143668 9.937436 5.689064 42 H 1.078960 6.944640 5.217574 8.218561 3.156145 43 H 7.617660 1.078161 9.831009 2.947987 8.502127 44 H 3.142115 8.529388 6.375387 8.570451 1.079164 45 H 9.066416 2.732401 11.388910 2.164274 9.523316 46 H 7.381447 4.052501 8.968421 2.148445 7.066347 47 H 10.800192 5.069547 13.266399 3.409744 10.880080 48 H 9.449673 5.903144 11.274852 3.409625 8.826507 26 27 28 29 30 26 C 0.000000 27 C 2.414559 0.000000 28 C 1.385765 2.789839 0.000000 29 C 2.788658 1.387232 2.425922 0.000000 30 C 2.415186 2.415818 1.404077 1.402521 0.000000 31 C 3.721209 3.723069 2.454771 2.455231 1.428751 32 H 6.811953 6.163266 8.084238 7.544175 8.412477 33 H 5.771708 4.954502 6.869232 6.196453 7.059519 34 H 7.078729 6.498443 8.298347 7.808222 8.628317 35 H 6.276163 4.759792 7.224137 5.948264 7.090397 36 H 7.710284 6.424846 8.778930 7.669814 8.768726 37 H 6.502911 5.580704 7.607467 6.832693 7.758734 38 H 7.014771 5.325288 7.874541 6.409067 7.617261 39 H 8.930717 7.167516 9.835249 8.260156 9.543352 40 H 11.173744 10.302968 12.422669 11.643156 12.645795 41 H 11.316078 9.623946 12.272398 10.725358 12.010375 42 H 9.209069 8.533391 10.327047 9.727926 10.570511 43 H 2.921262 4.322018 4.255673 5.320908 5.301115 44 H 9.706005 8.216425 10.422094 9.045483 10.124661 45 H 1.082797 3.402905 2.128507 3.871318 3.388668 46 H 3.393021 1.081564 3.871379 2.143932 3.397357 47 H 2.145521 3.872646 1.082815 3.407136 2.158153 48 H 3.871594 2.146668 3.407290 1.082939 2.156514 31 32 33 34 35 31 C 0.000000 32 H 9.814087 0.000000 33 H 8.375373 3.281387 0.000000 34 H 9.989570 2.643898 1.773196 0.000000 35 H 8.334176 3.059626 4.267146 4.767209 0.000000 36 H 10.052130 2.494298 4.733546 4.569092 1.773726 37 H 9.070166 2.470148 4.859034 4.898684 1.771232 38 H 8.786536 4.055394 2.586805 3.475288 3.499028 39 H 10.702507 4.314503 4.550754 4.603877 3.581188 40 H 14.010239 4.501909 6.175897 4.690585 6.480604 41 H 13.170432 5.792427 6.622348 6.145951 5.587294 42 H 11.842891 4.948379 3.596607 2.556939 6.881172 43 H 6.634671 5.144696 4.703534 5.374549 5.961486 44 H 11.105869 7.040590 4.764243 5.202166 7.219695 45 H 4.581346 6.836907 5.980196 7.096794 6.730938 46 H 4.596445 5.610444 4.461165 6.000754 3.918440 47 H 2.676514 8.955330 7.759210 9.134573 8.236817 48 H 2.677395 8.076711 6.678166 8.332029 6.168811 36 37 38 39 40 36 H 0.000000 37 H 1.768689 0.000000 38 H 4.018594 4.829999 0.000000 39 H 3.185240 4.729198 2.478514 0.000000 40 H 4.986995 6.172598 6.117357 4.947317 0.000000 41 H 4.540631 6.303473 4.835725 2.489754 4.296871 42 H 6.475217 7.218918 4.552868 5.389398 4.732184 43 H 6.827143 5.591324 6.707572 8.409513 9.333532 44 H 7.389415 8.426639 3.749205 4.813085 7.260806 45 H 8.006453 6.703135 7.537092 9.419368 11.193401 46 H 5.614964 4.990406 4.412659 6.159293 9.567729 47 H 9.755112 8.511416 8.904346 10.888036 13.313979 48 H 7.926157 7.254242 6.492456 8.246204 11.999485 41 42 43 44 45 41 H 0.000000 42 H 6.286328 0.000000 43 H 10.517816 7.600280 0.000000 44 H 5.993740 4.169489 9.327694 0.000000 45 H 11.733800 9.249718 2.262969 10.176938 0.000000 46 H 8.617964 7.987562 4.797859 7.465606 4.296940 47 H 13.316773 11.137267 4.702039 11.349955 2.449553 48 H 10.688274 10.133868 6.340204 9.014054 4.954230 46 47 48 46 H 0.000000 47 H 4.954188 0.000000 48 H 2.473301 4.302069 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): 0.2713090 0.0617449 0.0587055 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 3074.6725491755 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 : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.02D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 5.94D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-23580.chk" B after Tr= -0.002431 -0.002373 0.003361 Rot= 1.000000 0.000070 -0.000003 0.000027 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= 42525675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 629. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 1470 486. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 629. Iteration 1 A^-1*A deviation from orthogonality is 1.69D-15 for 3209 2896. Error on total polarization charges = 0.01314 SCF Done: E(RB3LYP) = -1795.81568712 A.U. after 13 cycles NFock= 13 Conv=0.26D-08 -V/T= 2.0034 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000120325 0.000017602 -0.000058666 2 9 0.000126876 0.000120951 -0.000015851 3 9 -0.000029831 -0.000009222 0.000016668 4 8 0.000106636 0.000363615 0.000022719 5 7 -0.000040722 0.000016590 -0.000239757 6 7 0.000121736 0.000034440 0.000084510 7 7 0.000321123 -0.000209084 0.000022933 8 7 -0.000123672 0.000003497 -0.000000277 9 7 -0.000165941 -0.000044418 0.000080125 10 6 0.000032890 -0.000164579 0.000237694 11 6 -0.000014104 0.000114014 -0.000222357 12 6 -0.000209442 0.000060733 -0.000141326 13 6 0.000068611 0.000022689 -0.000207918 14 6 0.000030624 0.000095773 0.000036133 15 6 0.000174516 -0.000091881 0.000074261 16 6 0.000106025 -0.000046425 0.000083097 17 6 0.000159221 -0.000026394 0.000154248 18 6 -0.000079933 0.000095088 -0.000187086 19 6 -0.000107887 0.000003298 -0.000094365 20 6 -0.000150091 -0.000062165 0.000037865 21 6 0.000250175 0.000335663 -0.000176531 22 6 -0.000024281 -0.000059459 0.000071010 23 6 0.000090587 0.000040523 -0.000027283 24 6 0.000008285 0.000029958 -0.000116346 25 6 -0.000131018 -0.000234441 0.000279729 26 6 -0.000068327 0.000057500 -0.000161580 27 6 -0.000106007 -0.000113392 0.000248111 28 6 -0.000149972 0.000034306 -0.000160983 29 6 0.000123224 -0.000050524 0.000235920 30 6 0.000018872 0.000005687 0.000014131 31 6 0.000333151 0.000086428 -0.000152526 32 1 -0.000036156 -0.000075271 0.000055147 33 1 0.000040631 -0.000080667 -0.000003453 34 1 -0.000136883 -0.000093021 0.000102164 35 1 -0.000016004 0.000044665 0.000063512 36 1 -0.000100602 0.000038064 -0.000024381 37 1 0.000015080 -0.000036147 0.000007538 38 1 -0.000238679 -0.000219648 0.000019198 39 1 0.000055959 -0.000017507 -0.000004389 40 1 0.000019632 0.000006717 -0.000029724 41 1 0.000005178 -0.000002322 0.000048460 42 1 -0.000075385 0.000011692 0.000020027 43 1 -0.000023375 0.000003332 -0.000031483 44 1 -0.000011554 0.000026580 0.000028067 45 1 -0.000018743 -0.000025847 0.000035574 46 1 -0.000115808 -0.000032469 0.000018847 47 1 0.000039444 0.000026215 -0.000059381 48 1 0.000046268 -0.000000739 0.000017977 ------------------------------------------------------------------- Cartesian Forces: Max 0.000363615 RMS 0.000116768 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000341370 RMS 0.000101819 Search for a local minimum. Step number 4 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -4.24D-05 DEPred=-5.23D-05 R= 8.11D-01 TightC=F SS= 1.41D+00 RLast= 9.66D-02 DXNew= 4.2426D-01 2.8970D-01 Trust test= 8.11D-01 RLast= 9.66D-02 DXMaxT set to 2.90D-01 ITU= 1 1 -1 0 Eigenvalues --- 0.00232 0.00250 0.00530 0.00628 0.00784 Eigenvalues --- 0.00918 0.01105 0.01173 0.01412 0.01567 Eigenvalues --- 0.01591 0.01679 0.01695 0.01702 0.01753 Eigenvalues --- 0.01926 0.02042 0.02053 0.02113 0.02119 Eigenvalues --- 0.02133 0.02141 0.02155 0.02156 0.02162 Eigenvalues --- 0.02186 0.02195 0.02226 0.02237 0.02262 Eigenvalues --- 0.02279 0.02284 0.02288 0.02342 0.02453 Eigenvalues --- 0.02495 0.02526 0.02690 0.03637 0.04594 Eigenvalues --- 0.04834 0.04928 0.05387 0.05496 0.05630 Eigenvalues --- 0.05858 0.06566 0.06861 0.09421 0.12807 Eigenvalues --- 0.14340 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16004 0.16016 0.16093 0.17057 Eigenvalues --- 0.17170 0.18514 0.19320 0.21710 0.22073 Eigenvalues --- 0.22435 0.22611 0.23140 0.23645 0.23873 Eigenvalues --- 0.23949 0.24129 0.24631 0.24788 0.24991 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25283 Eigenvalues --- 0.25447 0.26115 0.26572 0.27332 0.28313 Eigenvalues --- 0.28523 0.28785 0.31297 0.32140 0.34567 Eigenvalues --- 0.34646 0.34690 0.34754 0.34953 0.35184 Eigenvalues --- 0.35250 0.35577 0.35619 0.35635 0.35718 Eigenvalues --- 0.35766 0.35793 0.35805 0.36078 0.36114 Eigenvalues --- 0.36231 0.37266 0.41008 0.41412 0.41994 Eigenvalues --- 0.42402 0.42736 0.43232 0.45017 0.45177 Eigenvalues --- 0.46010 0.46409 0.46617 0.46982 0.47334 Eigenvalues --- 0.47587 0.47916 0.48198 0.48644 0.50611 Eigenvalues --- 0.50961 0.52246 0.52656 0.54016 0.57717 Eigenvalues --- 0.60733 0.65313 1.30278 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 1 RFO step: Lambda=-4.26556956D-05. DidBck=T Rises=F RFO-DIIS coefs: -0.05069 0.25935 0.19975 0.59160 Iteration 1 RMS(Cart)= 0.01314168 RMS(Int)= 0.00003639 Iteration 2 RMS(Cart)= 0.00008028 RMS(Int)= 0.00000133 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000133 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33531 -0.00010 0.00229 -0.00249 -0.00020 3.33511 R2 3.25616 0.00007 0.00213 -0.00210 0.00003 3.25618 R3 2.58200 0.00001 0.00109 -0.00112 -0.00003 2.58197 R4 2.55877 0.00003 -0.00440 0.00454 0.00015 2.55892 R5 2.67700 -0.00005 -0.00282 0.00275 -0.00007 2.67693 R6 1.84122 -0.00018 -0.00029 0.00019 -0.00010 1.84112 R7 2.57130 -0.00023 -0.00068 0.00040 -0.00028 2.57102 R8 2.75642 -0.00012 -0.00153 0.00147 -0.00006 2.75636 R9 2.54532 0.00003 0.00234 -0.00229 0.00006 2.54538 R10 2.44889 -0.00009 -0.00208 0.00205 -0.00003 2.44886 R11 2.61299 -0.00027 -0.00111 0.00083 -0.00028 2.61272 R12 2.50240 0.00009 0.00069 -0.00060 0.00008 2.50248 R13 2.50284 -0.00019 -0.00269 0.00249 -0.00019 2.50265 R14 2.56567 -0.00012 -0.00120 0.00108 -0.00012 2.56555 R15 2.18558 -0.00019 -0.00061 0.00057 -0.00005 2.18554 R16 2.97342 -0.00021 0.00145 -0.00215 -0.00070 2.97272 R17 2.93669 -0.00020 0.00001 -0.00040 -0.00039 2.93630 R18 2.91817 -0.00033 -0.00060 0.00023 -0.00037 2.91781 R19 2.90873 -0.00016 -0.00034 0.00014 -0.00020 2.90853 R20 2.85693 -0.00003 -0.00054 0.00042 -0.00012 2.85682 R21 2.06264 0.00009 0.00100 -0.00086 0.00014 2.06278 R22 2.06047 0.00002 0.00021 -0.00016 0.00005 2.06052 R23 2.05543 0.00017 0.00036 -0.00019 0.00017 2.05560 R24 2.63656 -0.00016 -0.00067 0.00058 -0.00009 2.63647 R25 2.64451 -0.00021 -0.00028 0.00008 -0.00020 2.64432 R26 2.05799 -0.00004 -0.00038 0.00039 0.00001 2.05799 R27 2.06239 0.00009 0.00029 -0.00023 0.00007 2.06246 R28 2.06354 0.00004 0.00017 -0.00012 0.00005 2.06359 R29 2.61711 0.00006 -0.00015 0.00023 0.00008 2.61718 R30 2.63157 0.00012 -0.00038 0.00050 0.00012 2.63170 R31 2.04337 0.00003 0.00033 -0.00029 0.00003 2.04341 R32 2.59373 0.00011 -0.00004 0.00016 0.00013 2.59386 R33 2.78587 -0.00006 -0.00000 -0.00011 -0.00011 2.78577 R34 2.61751 -0.00005 0.00065 -0.00074 -0.00009 2.61742 R35 2.04423 -0.00004 -0.00006 0.00002 -0.00005 2.04418 R36 2.61590 -0.00006 0.00060 -0.00069 -0.00008 2.61582 R37 2.04528 -0.00005 0.00002 -0.00008 -0.00006 2.04521 R38 2.03894 0.00004 0.00041 -0.00039 0.00002 2.03896 R39 2.03743 -0.00004 -0.00007 0.00001 -0.00006 2.03737 R40 2.65507 -0.00011 -0.00118 0.00110 -0.00008 2.65500 R41 2.65397 -0.00032 -0.00069 0.00034 -0.00035 2.65362 R42 2.03932 0.00000 0.00001 -0.00005 -0.00004 2.03928 R43 2.61872 0.00008 0.00009 0.00001 0.00010 2.61881 R44 2.04619 0.00004 0.00060 -0.00057 0.00003 2.04622 R45 2.62149 0.00015 0.00009 0.00007 0.00016 2.62165 R46 2.04386 0.00008 0.00038 -0.00027 0.00011 2.04397 R47 2.65332 -0.00017 -0.00070 0.00053 -0.00017 2.65315 R48 2.04622 -0.00000 0.00022 -0.00023 -0.00001 2.04621 R49 2.65038 -0.00012 -0.00056 0.00045 -0.00011 2.65027 R50 2.04646 -0.00002 0.00024 -0.00028 -0.00004 2.04642 R51 2.69995 0.00019 0.00112 -0.00093 0.00019 2.70014 A1 1.55751 -0.00009 -0.00131 0.00116 -0.00015 1.55736 A2 1.89257 -0.00028 0.00086 -0.00158 -0.00072 1.89185 A3 2.10391 -0.00034 -0.00092 0.00050 -0.00043 2.10349 A4 1.90497 0.00006 -0.00101 0.00116 0.00015 1.90512 A5 2.27429 0.00028 0.00193 -0.00165 0.00028 2.27457 A6 1.96718 0.00004 0.00143 -0.00153 -0.00011 1.96707 A7 1.79702 -0.00019 -0.00021 -0.00047 -0.00068 1.79633 A8 1.79814 -0.00018 0.00019 -0.00103 -0.00084 1.79731 A9 1.87094 0.00004 0.00086 -0.00104 -0.00017 1.87076 A10 1.90328 -0.00012 0.00003 -0.00040 -0.00037 1.90292 A11 1.92613 0.00003 -0.00034 0.00044 0.00010 1.92623 A12 1.92093 0.00018 0.00144 -0.00118 0.00026 1.92119 A13 1.90700 -0.00012 -0.00308 0.00325 0.00017 1.90717 A14 1.93453 -0.00001 0.00110 -0.00109 0.00001 1.93454 A15 1.94837 -0.00018 -0.00241 0.00201 -0.00040 1.94797 A16 1.98077 0.00003 -0.00036 -0.00009 -0.00044 1.98033 A17 1.85362 0.00008 0.00062 -0.00024 0.00038 1.85400 A18 1.92099 0.00007 -0.00089 0.00078 -0.00010 1.92089 A19 1.89128 0.00001 0.00213 -0.00181 0.00032 1.89160 A20 1.86355 -0.00001 0.00129 -0.00095 0.00034 1.86388 A21 1.96150 -0.00018 0.00019 -0.00061 -0.00043 1.96107 A22 1.88721 -0.00003 0.00037 -0.00066 -0.00029 1.88693 A23 1.87247 0.00021 0.00138 -0.00068 0.00070 1.87317 A24 1.89450 -0.00001 -0.00285 0.00243 -0.00043 1.89407 A25 1.94424 0.00001 -0.00020 0.00049 0.00030 1.94454 A26 1.90244 0.00001 0.00121 -0.00107 0.00015 1.90259 A27 2.15373 -0.00034 0.00045 -0.00085 -0.00039 2.15333 A28 2.10745 0.00021 -0.00072 0.00097 0.00025 2.10770 A29 2.02196 0.00013 0.00023 -0.00009 0.00014 2.02210 A30 1.93082 -0.00010 -0.00380 0.00358 -0.00022 1.93060 A31 1.93317 -0.00006 0.00019 -0.00027 -0.00008 1.93309 A32 1.91460 0.00004 0.00111 -0.00097 0.00014 1.91474 A33 1.90023 0.00005 0.00090 -0.00090 0.00001 1.90024 A34 1.89552 0.00003 0.00102 -0.00100 0.00002 1.89554 A35 1.88858 0.00003 0.00069 -0.00054 0.00014 1.88872 A36 1.97661 0.00009 0.00003 0.00019 0.00023 1.97684 A37 2.10183 0.00007 0.00154 -0.00156 -0.00001 2.10182 A38 2.20411 -0.00016 -0.00147 0.00129 -0.00018 2.20393 A39 2.08505 -0.00018 -0.00047 0.00026 -0.00021 2.08484 A40 2.03195 0.00022 0.00055 -0.00029 0.00026 2.03221 A41 2.16618 -0.00003 -0.00008 0.00003 -0.00005 2.16613 A42 2.13591 -0.00008 -0.00050 0.00040 -0.00010 2.13581 A43 2.06155 0.00000 -0.00289 0.00291 0.00003 2.06157 A44 2.08569 0.00008 0.00339 -0.00331 0.00007 2.08576 A45 1.99625 -0.00003 -0.00057 0.00057 -0.00000 1.99625 A46 2.08094 -0.00023 -0.00214 0.00168 -0.00046 2.08048 A47 2.20599 0.00026 0.00271 -0.00225 0.00046 2.20645 A48 2.04377 -0.00003 0.00094 -0.00099 -0.00005 2.04372 A49 2.11345 0.00002 0.00024 -0.00021 0.00003 2.11347 A50 2.12597 0.00001 -0.00117 0.00120 0.00002 2.12600 A51 2.06551 0.00001 0.00136 -0.00136 0.00000 2.06551 A52 2.11963 0.00001 0.00098 -0.00100 -0.00002 2.11961 A53 2.09805 -0.00001 -0.00234 0.00236 0.00001 2.09806 A54 1.92679 0.00010 0.00059 -0.00016 0.00043 1.92722 A55 2.14706 0.00001 -0.00018 0.00020 0.00001 2.14707 A56 2.20931 -0.00011 -0.00039 -0.00005 -0.00044 2.20887 A57 1.92718 -0.00001 0.00043 -0.00040 0.00003 1.92721 A58 2.10287 0.00001 0.00064 -0.00071 -0.00007 2.10280 A59 2.25313 0.00000 -0.00107 0.00111 0.00004 2.25317 A60 2.06670 -0.00003 0.00086 -0.00094 -0.00008 2.06662 A61 2.08345 0.00003 0.00110 -0.00108 0.00002 2.08347 A62 2.13304 0.00000 -0.00196 0.00202 0.00006 2.13310 A63 2.12235 0.00025 0.00194 -0.00143 0.00050 2.12285 A64 2.09245 -0.00020 -0.00200 0.00162 -0.00038 2.09207 A65 2.06838 -0.00005 0.00007 -0.00019 -0.00012 2.06826 A66 1.99783 0.00021 0.00044 0.00050 0.00094 1.99878 A67 2.12650 -0.00007 -0.00003 -0.00034 -0.00037 2.12613 A68 2.15884 -0.00014 -0.00041 -0.00016 -0.00057 2.15827 A69 2.11217 0.00003 -0.00003 0.00009 0.00006 2.11223 A70 2.10058 -0.00004 -0.00065 0.00058 -0.00006 2.10051 A71 2.07041 0.00000 0.00067 -0.00066 0.00000 2.07041 A72 2.11082 -0.00001 -0.00090 0.00089 -0.00000 2.11082 A73 2.07725 -0.00009 -0.00236 0.00216 -0.00020 2.07705 A74 2.09511 0.00009 0.00326 -0.00306 0.00020 2.09532 A75 2.09310 0.00009 0.00106 -0.00090 0.00016 2.09326 A76 2.09821 0.00003 0.00110 -0.00099 0.00011 2.09832 A77 2.09187 -0.00012 -0.00217 0.00190 -0.00027 2.09160 A78 2.09412 0.00013 0.00179 -0.00155 0.00024 2.09436 A79 2.09775 -0.00002 0.00037 -0.00038 -0.00001 2.09774 A80 2.09131 -0.00012 -0.00216 0.00193 -0.00024 2.09108 A81 2.08777 -0.00020 -0.00200 0.00166 -0.00034 2.08743 A82 2.09643 0.00009 0.00064 -0.00048 0.00015 2.09658 A83 2.09899 0.00011 0.00136 -0.00118 0.00019 2.09917 A84 3.14065 -0.00001 -0.00036 0.00019 -0.00017 3.14047 A85 3.14129 -0.00002 -0.00032 0.00012 -0.00020 3.14109 D1 0.00918 -0.00001 -0.00062 0.00044 -0.00018 0.00900 D2 3.11491 0.00002 0.00276 -0.00188 0.00087 3.11577 D3 -0.00671 0.00001 0.00068 -0.00068 0.00000 -0.00671 D4 3.13171 0.00000 0.00035 -0.00043 -0.00008 3.13163 D5 -2.74993 -0.00022 0.00428 -0.00621 -0.00193 -2.75186 D6 -0.67076 -0.00005 0.00650 -0.00842 -0.00192 -0.67268 D7 1.45815 -0.00012 0.00767 -0.00976 -0.00208 1.45607 D8 3.13696 -0.00003 -0.00143 0.00129 -0.00014 3.13682 D9 -0.00069 -0.00006 -0.00146 0.00104 -0.00042 -0.00110 D10 -1.01882 0.00004 -0.00501 0.00648 0.00147 -1.01735 D11 1.07192 -0.00010 -0.00819 0.00868 0.00049 1.07241 D12 3.12149 -0.00000 -0.00584 0.00672 0.00089 3.12238 D13 2.11789 0.00009 -0.00499 0.00680 0.00182 2.11970 D14 -2.07456 -0.00005 -0.00817 0.00900 0.00084 -2.07373 D15 -0.02499 0.00004 -0.00581 0.00705 0.00123 -0.02376 D16 -0.00321 0.00008 0.00160 -0.00104 0.00056 -0.00265 D17 -3.13736 0.00000 -0.00080 0.00063 -0.00017 -3.13753 D18 -3.14034 0.00004 0.00158 -0.00134 0.00025 -3.14010 D19 0.00869 -0.00004 -0.00082 0.00034 -0.00049 0.00821 D20 -0.00896 0.00000 0.00037 -0.00006 0.00031 -0.00865 D21 -3.11218 -0.00003 -0.00331 0.00250 -0.00081 -3.11300 D22 0.00370 0.00001 0.00017 -0.00049 -0.00032 0.00338 D23 -3.13411 -0.00000 -0.00011 -0.00001 -0.00012 -3.13423 D24 0.00440 0.00003 0.00088 -0.00073 0.00015 0.00455 D25 -3.14052 0.00001 -0.00050 0.00040 -0.00010 -3.14062 D26 0.00549 -0.00005 -0.00099 0.00055 -0.00044 0.00505 D27 3.13931 0.00002 0.00152 -0.00120 0.00033 3.13964 D28 -0.00628 0.00001 0.00004 0.00014 0.00017 -0.00611 D29 3.13871 0.00004 0.00144 -0.00102 0.00042 3.13913 D30 -0.89892 -0.00003 0.00343 -0.00197 0.00147 -0.89746 D31 1.28421 -0.00005 0.00003 0.00063 0.00066 1.28487 D32 -2.95694 0.00001 0.00179 -0.00072 0.00107 -2.95587 D33 -2.96668 -0.00001 0.00210 -0.00024 0.00186 -2.96482 D34 -0.78354 -0.00004 -0.00131 0.00236 0.00106 -0.78249 D35 1.25848 0.00002 0.00046 0.00101 0.00147 1.25995 D36 1.18848 -0.00004 0.00182 -0.00024 0.00158 1.19006 D37 -2.91156 -0.00006 -0.00159 0.00236 0.00077 -2.91079 D38 -0.86954 -0.00000 0.00018 0.00100 0.00118 -0.86835 D39 1.15719 -0.00028 -0.01329 -0.00135 -0.01464 1.14255 D40 -0.92930 -0.00012 -0.01198 -0.00175 -0.01373 -0.94304 D41 -3.02407 -0.00013 -0.01152 -0.00231 -0.01383 -3.03789 D42 -3.07823 -0.00020 -0.01140 -0.00352 -0.01491 -3.09314 D43 1.11846 -0.00004 -0.01009 -0.00392 -0.01401 1.10445 D44 -0.97630 -0.00005 -0.00963 -0.00447 -0.01410 -0.99041 D45 -0.96664 -0.00023 -0.01359 -0.00093 -0.01452 -0.98116 D46 -3.05313 -0.00007 -0.01228 -0.00134 -0.01362 -3.06675 D47 1.13529 -0.00008 -0.01182 -0.00189 -0.01371 1.12158 D48 -3.10003 0.00012 0.00623 0.00409 0.01032 -3.08971 D49 0.05295 0.00012 0.00943 0.00114 0.01057 0.06351 D50 1.13014 0.00013 0.00724 0.00314 0.01037 1.14052 D51 -2.00006 0.00013 0.01043 0.00019 0.01062 -1.98944 D52 -0.98966 -0.00002 0.00677 0.00316 0.00993 -0.97973 D53 2.16332 -0.00001 0.00997 0.00021 0.01018 2.17350 D54 1.12689 -0.00002 0.00182 -0.00262 -0.00081 1.12608 D55 -0.98187 0.00001 0.00309 -0.00370 -0.00061 -0.98249 D56 -3.06552 -0.00001 0.00141 -0.00224 -0.00083 -3.06635 D57 -1.08910 0.00002 0.00477 -0.00462 0.00015 -1.08895 D58 3.08533 0.00005 0.00604 -0.00570 0.00034 3.08567 D59 1.00169 0.00002 0.00436 -0.00424 0.00013 1.00181 D60 -3.12101 -0.00002 0.00249 -0.00287 -0.00038 -3.12140 D61 1.05341 0.00001 0.00376 -0.00395 -0.00019 1.05322 D62 -1.03023 -0.00001 0.00208 -0.00249 -0.00041 -1.03064 D63 1.92406 0.00008 0.00223 -0.00253 -0.00030 1.92376 D64 -1.25842 0.00011 0.00612 -0.00522 0.00091 -1.25751 D65 -2.16137 -0.00008 -0.00194 0.00070 -0.00125 -2.16262 D66 0.93933 -0.00004 0.00195 -0.00199 -0.00004 0.93929 D67 -0.11216 -0.00003 0.00086 -0.00159 -0.00073 -0.11289 D68 2.98854 0.00001 0.00475 -0.00427 0.00048 2.98902 D69 0.00922 0.00005 0.00248 -0.00179 0.00069 0.00990 D70 -3.13347 -0.00000 0.00217 -0.00213 0.00004 -3.13343 D71 3.13993 0.00005 -0.00058 0.00103 0.00045 3.14039 D72 -0.00275 -0.00001 -0.00088 0.00069 -0.00019 -0.00295 D73 3.13362 -0.00001 -0.00242 0.00234 -0.00009 3.13353 D74 0.00138 0.00001 -0.00279 0.00305 0.00026 0.00164 D75 0.00259 -0.00000 0.00054 -0.00039 0.00014 0.00274 D76 -3.12964 0.00002 0.00017 0.00032 0.00049 -3.12915 D77 -3.14133 -0.00005 0.00031 -0.00084 -0.00053 3.14133 D78 0.00115 -0.00004 0.00032 -0.00078 -0.00046 0.00069 D79 0.00133 0.00001 0.00061 -0.00051 0.00010 0.00143 D80 -3.13938 0.00002 0.00062 -0.00045 0.00016 -3.13921 D81 -0.00108 0.00001 0.00004 -0.00005 -0.00001 -0.00109 D82 -3.14054 0.00000 -0.00067 0.00068 0.00001 -3.14054 D83 3.13103 -0.00001 0.00038 -0.00074 -0.00037 3.13067 D84 -0.00843 -0.00002 -0.00034 -0.00001 -0.00034 -0.00878 D85 0.00336 -0.00001 -0.00063 0.00080 0.00017 0.00353 D86 -3.13470 -0.00000 -0.00026 0.00052 0.00026 -3.13444 D87 3.14085 -0.00001 -0.00034 0.00029 -0.00005 3.14080 D88 0.00279 0.00001 0.00003 0.00001 0.00004 0.00283 D89 -3.02324 -0.00000 0.00222 -0.00262 -0.00040 -3.02364 D90 0.11957 -0.00001 0.00239 -0.00296 -0.00057 0.11900 D91 0.12264 -0.00001 0.00191 -0.00208 -0.00017 0.12247 D92 -3.01774 -0.00002 0.00208 -0.00242 -0.00034 -3.01808 D93 3.14155 0.00000 0.00006 -0.00012 -0.00006 3.14149 D94 0.00040 -0.00000 0.00004 0.00001 0.00004 0.00044 D95 -0.00094 -0.00001 0.00005 -0.00018 -0.00012 -0.00106 D96 3.14109 -0.00001 0.00003 -0.00005 -0.00002 3.14108 D97 3.14153 -0.00001 -0.00037 0.00039 0.00002 3.14155 D98 -0.00050 -0.00000 -0.00035 0.00026 -0.00009 -0.00059 D99 -0.00216 -0.00000 0.00034 -0.00034 -0.00000 -0.00217 D100 3.13899 0.00000 0.00036 -0.00047 -0.00011 3.13888 D101 -3.13538 -0.00000 0.00043 -0.00056 -0.00013 -3.13551 D102 0.01425 0.00000 0.00121 -0.00123 -0.00003 0.01422 D103 0.00501 0.00000 0.00026 -0.00022 0.00005 0.00506 D104 -3.12854 0.00001 0.00104 -0.00089 0.00015 -3.12840 D105 3.13629 0.00000 -0.00053 0.00063 0.00010 3.13639 D106 -0.00415 -0.00000 -0.00103 0.00111 0.00008 -0.00407 D107 -0.00412 -0.00000 -0.00037 0.00030 -0.00007 -0.00419 D108 3.13862 -0.00001 -0.00086 0.00078 -0.00009 3.13853 D109 -0.00258 -0.00000 0.00001 -0.00002 -0.00002 -0.00260 D110 -3.13998 0.00000 0.00024 -0.00018 0.00006 -3.13992 D111 3.13111 -0.00001 -0.00077 0.00065 -0.00012 3.13099 D112 -0.00629 -0.00000 -0.00053 0.00049 -0.00004 -0.00633 D113 0.00082 0.00000 0.00021 -0.00014 0.00007 0.00089 D114 -3.13974 -0.00000 -0.00001 -0.00004 -0.00005 -3.13979 D115 3.14126 0.00001 0.00071 -0.00062 0.00008 3.14134 D116 0.00069 0.00000 0.00049 -0.00052 -0.00003 0.00066 D117 -0.00082 0.00000 -0.00017 0.00018 0.00001 -0.00081 D118 -3.14155 0.00000 0.00010 0.00001 0.00011 -3.14144 D119 3.13659 -0.00000 -0.00040 0.00033 -0.00007 3.13653 D120 -0.00414 0.00000 -0.00013 0.00016 0.00003 -0.00410 D121 0.00169 -0.00000 0.00006 -0.00010 -0.00003 0.00166 D122 -3.14076 -0.00000 -0.00021 0.00007 -0.00013 -3.14090 D123 -3.14092 0.00000 0.00028 -0.00020 0.00008 -3.14084 D124 -0.00019 0.00000 0.00001 -0.00003 -0.00002 -0.00022 Item Value Threshold Converged? Maximum Force 0.000341 0.000450 YES RMS Force 0.000102 0.000300 YES Maximum Displacement 0.100388 0.001800 NO RMS Displacement 0.013157 0.001200 NO Predicted change in Energy=-1.757764D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.736898 -1.723534 2.551808 2 9 0 -3.574155 -1.096914 1.772210 3 9 0 -7.073173 -1.196615 -1.351630 4 8 0 -0.927738 0.277283 -1.327314 5 7 0 -2.115161 2.078547 0.689144 6 7 0 1.555705 -1.019132 0.220694 7 7 0 -1.798077 2.800744 -0.419420 8 7 0 -3.427100 3.835915 0.748428 9 7 0 8.696766 0.956325 -1.595947 10 6 0 -1.586896 -0.211557 -0.172666 11 6 0 -0.890536 -1.565857 0.221774 12 6 0 -1.430555 0.822964 0.976109 13 6 0 -3.077840 -0.474537 -0.475945 14 6 0 -0.803158 -2.528255 -0.976169 15 6 0 0.476744 -1.381981 0.839964 16 6 0 -3.992761 -0.903367 0.486079 17 6 0 -3.586633 -0.302106 -1.768025 18 6 0 2.659072 -0.974304 1.052636 19 6 0 -5.330606 -1.152674 0.228951 20 6 0 -4.922878 -0.538661 -2.080947 21 6 0 -3.089475 2.714880 1.367440 22 6 0 2.401084 -1.322487 2.355047 23 6 0 -5.769764 -0.960498 -1.070533 24 6 0 3.962875 -0.568817 0.496906 25 6 0 -2.613904 3.840727 -0.338703 26 6 0 5.142020 -0.639009 1.257571 27 6 0 4.044213 -0.097524 -0.823375 28 6 0 6.360012 -0.247747 0.724750 29 6 0 5.258561 0.295742 -1.366837 30 6 0 6.427795 0.224622 -0.595648 31 6 0 7.681491 0.628928 -1.149179 32 1 0 -1.522891 -2.022978 0.985127 33 1 0 -0.369543 1.037585 1.106959 34 1 0 -1.832867 0.441167 1.911864 35 1 0 -0.161952 -2.115488 -1.753662 36 1 0 -1.793190 -2.713580 -1.396477 37 1 0 -0.385936 -3.483684 -0.651270 38 1 0 -1.077808 1.238306 -1.383311 39 1 0 -2.906325 0.018178 -2.545110 40 1 0 -5.998351 -1.482081 1.013655 41 1 0 -5.300254 -0.401347 -3.085966 42 1 0 -3.508107 2.337621 2.287548 43 1 0 3.076416 -1.363284 3.194469 44 1 0 -2.616157 4.621268 -1.083888 45 1 0 5.115711 -1.009342 2.274744 46 1 0 3.141879 -0.042819 -1.417270 47 1 0 7.261092 -0.308713 1.322087 48 1 0 5.307058 0.658905 -2.385893 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425563 0.000000 3 F 8.747096 4.691636 0.000000 4 O 4.671388 4.301045 6.319758 0.000000 5 N 5.104859 3.658586 6.282780 2.953071 0.000000 6 N 2.569186 5.359917 8.772755 3.200704 4.826005 7 N 5.976904 4.811385 6.683900 2.819506 1.360523 8 N 7.176248 5.040095 6.559760 4.818649 2.193864 9 N 9.367230 12.889366 15.918097 9.652167 11.107600 10 C 3.887011 2.918149 5.697326 1.416569 2.503270 11 C 2.846483 3.134576 6.390378 2.407949 3.872960 12 C 3.696665 2.985754 6.429323 2.419990 1.458603 13 C 5.027874 2.384929 4.153421 2.431666 2.966888 14 C 3.932681 4.157012 6.420850 2.830170 5.071217 15 C 1.764865 4.166548 7.863758 3.069661 4.326196 16 C 5.225858 1.366318 3.598903 3.751892 3.529650 17 C 6.274898 3.628380 3.623464 2.756745 3.724301 18 C 2.550218 6.275821 10.027288 4.482838 5.678497 19 C 6.521975 2.338778 2.353020 4.883850 4.581665 20 C 7.409414 4.120379 2.364016 4.146670 4.733546 21 C 5.978576 3.863745 6.209910 4.228083 1.346957 22 C 1.723099 6.007834 10.174323 5.215372 5.893958 23 C 7.486003 3.594510 1.354120 5.004324 5.068371 24 C 3.995363 7.662383 11.207389 5.287888 6.632346 25 C 7.109426 5.455120 6.803375 4.064314 2.100118 26 C 4.717663 8.743354 12.503191 6.660569 7.770129 27 C 4.997409 8.110201 11.184065 5.011460 6.705288 28 C 6.093890 10.025264 13.625790 7.589329 8.788712 29 C 6.314957 9.476812 12.421716 6.186453 7.859849 30 C 6.788821 10.363021 13.596600 7.392020 8.835713 31 C 8.213327 11.755960 14.868547 8.618248 10.072498 32 H 2.766009 2.384277 6.078564 3.315538 4.154624 33 H 3.306898 3.907452 7.481642 2.610617 2.074935 34 H 3.420402 2.327505 6.386981 3.367252 2.062947 35 H 4.415726 5.011227 6.983618 2.548245 5.231850 36 H 4.792755 3.978193 5.493761 3.114330 5.236216 37 H 3.823427 4.662045 7.102135 3.859463 5.977068 38 H 5.248887 4.652130 6.471031 0.974280 2.465193 39 H 6.502708 4.508734 4.501415 2.337728 3.915541 40 H 6.912872 2.569141 2.613677 5.855477 5.278498 41 H 8.365398 5.202414 2.604537 4.761544 5.526857 42 H 5.880721 3.473610 6.200333 4.895970 2.135957 43 H 2.452781 6.806163 11.122452 6.258691 6.713815 44 H 8.044736 6.463177 7.333787 4.666929 3.140075 45 H 4.445316 8.704825 12.718276 7.152167 8.020891 46 H 4.935820 7.509261 10.280215 4.083177 6.047615 47 H 6.788154 10.873198 14.608500 8.626682 9.696069 48 H 7.137455 9.962362 12.561161 6.335527 8.158466 6 7 8 9 10 6 N 0.000000 7 N 5.123383 0.000000 8 N 6.976986 2.255917 0.000000 9 N 7.628720 10.720440 12.679757 0.000000 10 C 3.268463 3.029760 4.540572 10.447171 0.000000 11 C 2.506593 4.505769 5.990881 10.078783 1.573094 12 C 3.589111 2.448303 3.621589 10.449684 1.553821 13 C 4.717163 3.516881 4.494560 11.913988 1.544037 14 C 3.045352 5.449592 7.096616 10.137799 2.574286 15 C 1.295883 4.925042 6.517270 8.886512 2.579519 16 C 5.556016 4.399659 4.780125 12.992974 2.588577 17 C 5.559925 3.826923 4.845741 12.348893 2.559749 18 C 1.382590 6.023629 7.763519 6.869940 4.484573 19 C 6.887611 5.341222 5.364626 14.301933 3.881026 20 C 6.892057 4.865869 5.420298 13.710030 3.857111 21 C 6.069231 2.206343 1.324344 12.279643 3.632314 22 C 2.315632 6.506278 7.947205 7.774249 4.850514 23 C 7.438629 5.508646 5.639351 14.602423 4.343209 24 C 2.464457 6.736629 8.606780 5.395907 5.601422 25 C 6.427815 1.324257 1.357632 11.740174 4.183698 26 C 3.752501 7.925223 9.680599 4.829480 6.892504 27 C 2.851686 6.534178 8.588540 4.832568 5.669728 28 C 4.891878 8.783897 10.604924 3.506543 7.997501 29 C 4.237958 7.547766 9.614982 3.508577 6.967330 30 C 5.094173 8.621626 10.581442 2.585386 8.037688 31 C 6.489831 9.752515 11.716930 1.156536 9.357510 32 H 3.327134 5.031578 6.165117 10.953519 2.150773 33 H 2.953325 2.734826 4.160271 9.460986 2.163272 34 H 4.058934 3.317182 3.926764 11.110503 2.198139 35 H 2.837327 5.350368 7.234697 9.377516 2.855690 36 H 4.086746 5.600217 7.082807 11.115177 2.792917 37 H 3.256425 6.445303 8.048873 10.153894 3.518263 38 H 3.821551 1.972077 4.100129 9.780952 1.956256 39 H 5.351205 3.672798 5.068897 11.679587 2.724365 40 H 7.609656 6.167543 5.912932 15.122906 4.741573 41 H 7.636743 5.443262 6.013791 14.141429 4.723597 42 H 6.417310 3.235175 2.149497 12.882097 4.030138 43 H 3.357728 7.359348 8.678162 7.740607 5.866050 44 H 7.135859 2.103588 2.152159 11.902783 5.024531 45 H 4.110092 8.341207 9.939103 5.627615 7.179918 46 H 2.480335 5.786598 7.930088 5.646856 4.892732 47 H 5.853990 9.734994 11.477999 3.489470 8.973885 48 H 4.866493 7.677072 9.808306 3.493221 7.292646 11 12 13 14 15 11 C 0.000000 12 C 2.562636 0.000000 13 C 2.542064 2.550592 0.000000 14 C 1.539127 3.928827 3.105183 0.000000 15 C 1.511762 2.918579 3.897453 2.500087 0.000000 16 C 3.183166 3.128138 1.395158 3.866781 4.508967 17 C 3.581243 3.666705 1.399311 3.651097 4.947602 18 C 3.693235 4.467782 5.958060 4.303237 2.230243 19 C 4.459259 4.435289 2.455953 4.882860 5.843906 20 C 4.755779 4.836934 2.446284 4.706496 6.196679 21 C 4.946977 2.546468 3.683828 6.181441 5.457143 22 C 3.929994 4.602814 6.225123 4.776824 2.449919 23 C 5.083638 5.118419 2.799312 5.209025 6.545724 24 C 4.962398 5.590687 7.108235 5.359517 3.596114 25 C 5.702217 3.497991 4.342301 6.652000 6.182074 26 C 6.190611 6.739090 8.402276 6.626009 4.742490 27 C 5.253578 5.835968 7.140482 5.424832 4.140454 28 C 7.386532 7.867817 9.516625 7.707454 5.992713 29 C 6.618205 7.107154 8.419181 6.698658 5.527251 30 C 7.578388 8.036299 9.532064 7.746599 6.329072 31 C 8.954118 9.358626 10.836700 9.054667 7.740079 32 H 1.091577 2.847454 2.636336 2.149419 2.104873 33 H 2.798731 1.090381 3.482380 4.152428 2.577166 34 H 2.787927 1.087778 2.844311 4.268314 3.131635 35 H 2.176069 4.206602 3.581575 1.089044 2.769993 36 H 2.179630 4.274086 2.740623 1.091406 3.453610 37 H 2.166769 4.720890 4.041293 1.092007 2.717563 38 H 3.236463 2.421529 2.785188 3.798444 3.771669 39 H 3.772031 3.901867 2.133924 3.656393 4.986414 40 H 5.169513 5.116581 3.429787 5.660733 6.478197 41 H 5.634078 5.742296 3.428803 5.403596 7.053246 42 H 5.133833 2.886222 3.966139 6.453321 5.640033 43 H 4.961316 5.478465 7.220573 5.813989 3.507468 44 H 6.554619 4.480665 5.152667 7.376602 7.021840 45 H 6.371766 6.920794 8.659479 6.921600 4.870058 46 H 4.611559 5.233068 6.305345 4.683511 3.740509 47 H 8.321066 8.771837 10.495424 8.674127 6.885617 48 H 7.082349 7.531627 8.674048 7.034206 6.156566 16 17 18 19 20 16 C 0.000000 17 C 2.368003 0.000000 18 C 6.676294 6.885986 0.000000 19 C 1.384954 2.784389 8.034004 0.000000 20 C 2.754587 1.392634 8.215539 2.424640 0.000000 21 C 3.832028 4.379556 6.837760 4.612678 5.083136 22 C 6.674576 7.341230 1.372612 8.020484 8.598422 23 C 2.363058 2.384541 8.692141 1.385081 1.384232 24 C 7.962675 7.886452 1.474165 9.315659 9.252181 25 C 5.008787 4.489124 7.274932 5.712859 5.248411 26 C 9.171113 9.244302 2.513853 10.535550 10.604619 27 C 8.182726 7.691815 2.491340 9.492521 9.065584 28 C 10.376257 10.254396 3.785810 11.736067 11.630141 29 C 9.510948 8.874448 3.771500 10.806244 10.240502 30 C 10.537100 10.096567 4.284570 11.867472 11.472859 31 C 11.887395 11.323445 5.713408 13.205605 12.692579 32 H 2.757324 3.847113 4.311970 3.978433 4.812891 33 H 4.156982 4.517740 3.636365 5.493658 5.777556 34 H 2.916467 4.143638 4.787415 4.196035 5.143031 35 H 4.600084 3.875177 4.139539 5.618963 5.025924 36 H 3.414528 3.028150 5.370835 4.194253 3.872172 37 H 4.578295 4.649090 4.297947 5.536981 5.594728 38 H 4.071650 2.969019 4.979332 5.138333 4.292886 39 H 3.349283 1.081325 6.700928 3.865676 2.142897 40 H 2.153053 3.866066 8.672388 1.081736 3.409287 41 H 3.836804 2.164097 8.989281 3.399130 1.082281 42 H 3.739543 4.839628 7.108301 4.443139 5.418332 43 H 7.584204 8.375479 2.216512 8.917212 9.617625 44 H 5.906050 5.064532 7.981429 6.513846 5.739335 45 H 9.283039 9.621588 2.744057 10.645720 10.952938 46 H 7.434135 6.742635 2.683506 8.702001 8.107196 47 H 11.300519 11.279272 4.657704 12.667205 12.652377 48 H 9.857766 8.966774 4.637099 11.103114 10.304308 21 22 23 24 25 21 C 0.000000 22 C 6.886359 0.000000 23 C 5.161014 8.867266 0.000000 24 C 7.827907 2.541633 9.865827 0.000000 25 C 2.098720 7.685388 5.791959 7.962183 0.000000 26 C 8.889215 3.030565 11.162010 1.404963 9.097830 27 C 7.974884 3.781900 9.854946 1.404234 7.750823 28 C 9.923860 4.414300 12.282611 2.429251 9.918555 29 C 9.111432 4.963493 11.103598 2.428950 8.694809 30 C 10.031626 5.226331 12.264194 2.810524 9.741384 31 C 11.256032 6.631011 13.545062 4.239373 10.815160 32 H 5.004763 4.214849 4.836376 5.696190 6.109491 33 H 3.206119 3.847602 6.155989 4.660744 3.871009 34 H 2.654285 4.607953 5.134055 6.050851 4.151155 35 H 6.453225 4.907087 5.766127 4.946863 6.594746 36 H 6.227982 5.796638 4.358059 6.427845 6.689649 37 H 7.057372 4.634242 5.960525 5.359750 7.662150 38 H 3.713988 5.712764 5.191052 5.675332 3.197405 39 H 4.755397 7.346940 3.366225 7.535538 4.423305 40 H 5.118712 8.507368 2.160588 10.016342 6.451019 41 H 5.867814 9.474373 2.143609 9.933307 5.723559 42 H 1.078970 6.951222 5.222010 8.213973 3.155332 43 H 7.614962 1.078130 9.828905 2.948531 8.482027 44 H 3.141235 8.504541 6.411048 8.527577 1.079143 45 H 9.056384 2.733808 11.388012 2.164209 9.492114 46 H 7.361337 4.051753 8.965475 2.148204 7.026683 47 H 10.783246 5.070938 13.264715 3.409811 10.839356 48 H 9.424240 5.903144 11.271585 3.409495 8.778190 26 27 28 29 30 26 C 0.000000 27 C 2.414275 0.000000 28 C 1.385817 2.789657 0.000000 29 C 2.788343 1.387318 2.425554 0.000000 30 C 2.415263 2.416009 1.403986 1.402461 0.000000 31 C 3.721427 3.723395 2.454888 2.455397 1.428850 32 H 6.812535 6.162037 8.084516 7.542963 8.412131 33 H 5.762897 4.949333 6.861856 6.192378 7.054330 34 H 7.088295 6.504750 8.307051 7.814050 8.635568 35 H 6.275320 4.757041 7.222673 5.945219 7.088150 36 H 7.710056 6.422419 8.778077 7.667078 8.766923 37 H 6.503395 5.578702 7.607400 6.830552 7.757676 38 H 7.013190 5.322881 7.872321 6.406112 7.614594 39 H 8.925701 7.161545 9.829939 8.254134 9.537757 40 H 11.174888 10.302658 12.423211 11.642399 12.645623 41 H 11.312113 9.619287 12.268128 10.720537 12.005859 42 H 9.205753 8.523221 10.320186 9.714848 10.559343 43 H 2.922819 4.322250 4.257456 5.321619 5.302657 44 H 9.661380 8.166725 10.370636 8.988962 10.067867 45 H 1.082810 3.402625 2.128566 3.871015 3.388713 46 H 3.392755 1.081625 3.871257 2.144181 3.397622 47 H 2.145629 3.872456 1.082808 3.406730 2.157901 48 H 3.871260 2.146725 3.406880 1.082920 2.156300 31 32 33 34 35 31 C 0.000000 32 H 9.813690 0.000000 33 H 8.371158 3.272935 0.000000 34 H 9.996411 2.650837 1.773388 0.000000 35 H 8.331675 3.059686 4.262407 4.771218 0.000000 36 H 10.050029 2.494400 4.729186 4.571556 1.773762 37 H 9.068895 2.470652 4.851134 4.905886 1.771269 38 H 8.783591 4.055068 2.596801 3.473287 3.496267 39 H 10.696891 4.306133 4.562024 4.603895 3.565179 40 H 14.009720 4.508117 6.167731 4.675139 6.490207 41 H 13.165801 5.785496 6.630465 6.140921 5.578123 42 H 11.829532 4.965100 3.596453 2.558145 6.881737 43 H 6.636482 5.144901 4.690042 5.385366 5.961278 44 H 11.044664 7.044293 4.763389 5.202050 7.201084 45 H 4.581528 6.838246 5.970062 7.107629 6.730924 46 H 4.596868 5.608263 4.457475 6.005453 3.914641 47 H 2.676389 8.956037 7.751476 9.143863 8.235670 48 H 2.677367 8.074929 6.675867 8.336465 6.164986 36 37 38 39 40 36 H 0.000000 37 H 1.768830 0.000000 38 H 4.016135 4.828225 0.000000 39 H 3.165585 4.711903 2.486355 0.000000 40 H 5.000870 6.186888 6.112094 4.947344 0.000000 41 H 4.527725 6.291190 4.839065 2.489864 4.296768 42 H 6.482870 7.229951 4.537627 5.394121 4.734368 43 H 6.827382 5.592287 6.706855 8.405021 9.333887 44 H 7.387488 8.417321 3.728352 4.838162 7.286274 45 H 8.007197 6.704628 7.536110 9.414874 11.195365 46 H 5.611443 4.987161 4.410010 6.152764 9.566852 47 H 9.754691 8.511851 8.902230 10.882942 13.314832 48 H 7.922507 7.251216 6.489021 8.239875 11.998042 41 42 43 44 45 41 H 0.000000 42 H 6.291931 0.000000 43 H 10.513695 7.607571 0.000000 44 H 6.036502 4.168596 9.301859 0.000000 45 H 11.730268 9.250544 2.264927 10.137355 0.000000 46 H 8.612938 7.975869 4.797504 7.417536 4.296644 47 H 13.312661 11.131525 4.704195 11.298384 2.449713 48 H 10.683132 10.117622 6.340777 8.953931 4.953907 46 47 48 46 H 0.000000 47 H 4.954059 0.000000 48 H 2.473590 4.301587 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): 0.2707729 0.0618610 0.0587660 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 3075.0098370614 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 : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.02D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 5.94D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-23580.chk" B after Tr= 0.000264 0.000514 0.000508 Rot= 1.000000 -0.000048 -0.000061 -0.000009 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= 42616083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3378. Iteration 1 A*A^-1 deviation from orthogonality is 1.85D-15 for 1360 329. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3378. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 1655 1452. Error on total polarization charges = 0.01313 SCF Done: E(RB3LYP) = -1795.81569373 A.U. after 12 cycles NFock= 12 Conv=0.49D-08 -V/T= 2.0034 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000084257 0.000012067 -0.000065461 2 9 0.000057087 -0.000100165 -0.000033419 3 9 0.000012588 0.000006826 0.000020359 4 8 0.000021354 -0.000262675 0.000012375 5 7 -0.000129027 -0.000240744 0.000068095 6 7 0.000026016 -0.000047227 0.000085538 7 7 -0.000157402 0.000212789 0.000189285 8 7 0.000170805 -0.000089892 -0.000155159 9 7 -0.000124640 -0.000036670 0.000053356 10 6 0.000044360 0.000050767 0.000019558 11 6 -0.000009358 0.000049008 -0.000147117 12 6 0.000073059 0.000089295 0.000021203 13 6 0.000065026 0.000066370 -0.000134269 14 6 -0.000002840 0.000011869 0.000017892 15 6 0.000113524 -0.000119610 0.000083974 16 6 0.000027173 -0.000024397 0.000064769 17 6 0.000088167 -0.000052912 0.000056272 18 6 -0.000040573 0.000100082 -0.000070342 19 6 -0.000044071 0.000003891 -0.000026053 20 6 -0.000091602 -0.000044197 0.000029073 21 6 0.000167128 0.000063605 0.000017672 22 6 0.000031750 -0.000045855 0.000030439 23 6 0.000021631 0.000006357 -0.000050312 24 6 0.000042949 0.000005484 -0.000048052 25 6 -0.000172189 0.000213190 -0.000107252 26 6 -0.000027490 0.000045114 -0.000104743 27 6 -0.000051297 -0.000039888 0.000080656 28 6 -0.000122095 0.000004717 -0.000073751 29 6 0.000062624 -0.000041731 0.000156792 30 6 0.000003883 0.000006568 -0.000018490 31 6 0.000222213 0.000065565 -0.000088845 32 1 -0.000072310 -0.000089110 0.000089104 33 1 -0.000028219 0.000016036 -0.000030295 34 1 -0.000007970 0.000005654 -0.000020518 35 1 -0.000025440 0.000032310 0.000078654 36 1 -0.000069304 0.000017698 -0.000015641 37 1 -0.000006792 -0.000025538 0.000006279 38 1 0.000005941 0.000136937 -0.000040228 39 1 0.000068478 0.000034792 0.000016171 40 1 0.000004707 0.000006261 -0.000016437 41 1 -0.000004002 -0.000001941 0.000025948 42 1 -0.000037375 -0.000014324 0.000028309 43 1 0.000006616 -0.000002377 -0.000020365 44 1 -0.000011062 0.000034170 -0.000013024 45 1 -0.000014473 -0.000019705 0.000038559 46 1 -0.000057194 -0.000018927 0.000018651 47 1 0.000028405 0.000015260 -0.000027647 48 1 0.000025500 0.000005202 -0.000001565 ------------------------------------------------------------------- Cartesian Forces: Max 0.000262675 RMS 0.000077806 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000329005 RMS 0.000073780 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= -6.61D-06 DEPred=-1.76D-05 R= 3.76D-01 Trust test= 3.76D-01 RLast= 4.99D-02 DXMaxT set to 2.90D-01 ITU= 0 1 1 -1 0 Eigenvalues --- 0.00250 0.00329 0.00620 0.00727 0.00835 Eigenvalues --- 0.00921 0.01104 0.01171 0.01455 0.01580 Eigenvalues --- 0.01612 0.01691 0.01695 0.01737 0.01753 Eigenvalues --- 0.01926 0.02042 0.02053 0.02113 0.02119 Eigenvalues --- 0.02128 0.02141 0.02155 0.02156 0.02162 Eigenvalues --- 0.02186 0.02195 0.02226 0.02237 0.02261 Eigenvalues --- 0.02279 0.02284 0.02289 0.02349 0.02451 Eigenvalues --- 0.02494 0.02526 0.02814 0.03673 0.04703 Eigenvalues --- 0.04832 0.05035 0.05437 0.05496 0.05627 Eigenvalues --- 0.05858 0.06571 0.07268 0.09401 0.12888 Eigenvalues --- 0.14783 0.15884 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16013 0.16093 0.16969 Eigenvalues --- 0.17302 0.18551 0.19408 0.21878 0.22126 Eigenvalues --- 0.22362 0.22650 0.22809 0.23416 0.23653 Eigenvalues --- 0.23952 0.24218 0.24607 0.24781 0.24865 Eigenvalues --- 0.24993 0.25000 0.25000 0.25000 0.25043 Eigenvalues --- 0.25428 0.26326 0.27075 0.28163 0.28494 Eigenvalues --- 0.28651 0.30628 0.31536 0.32155 0.34560 Eigenvalues --- 0.34597 0.34675 0.34776 0.35004 0.35191 Eigenvalues --- 0.35235 0.35574 0.35616 0.35635 0.35713 Eigenvalues --- 0.35747 0.35791 0.35804 0.36079 0.36132 Eigenvalues --- 0.36226 0.38000 0.40916 0.41393 0.41904 Eigenvalues --- 0.42269 0.42724 0.43226 0.44761 0.45057 Eigenvalues --- 0.45887 0.46406 0.46803 0.46955 0.47273 Eigenvalues --- 0.47553 0.47865 0.48200 0.48486 0.50674 Eigenvalues --- 0.50943 0.52098 0.52956 0.53883 0.57661 Eigenvalues --- 0.60930 0.65349 1.30277 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 1 RFO step: Lambda=-1.12152861D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.43884 0.36423 0.14669 0.04088 0.00936 Iteration 1 RMS(Cart)= 0.00999649 RMS(Int)= 0.00000965 Iteration 2 RMS(Cart)= 0.00003120 RMS(Int)= 0.00000020 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33511 -0.00007 0.00025 -0.00054 -0.00030 3.33481 R2 3.25618 0.00008 0.00008 0.00012 0.00020 3.25638 R3 2.58197 -0.00000 0.00007 -0.00009 -0.00002 2.58195 R4 2.55892 -0.00002 -0.00030 0.00037 0.00007 2.55899 R5 2.67693 -0.00001 0.00001 -0.00010 -0.00009 2.67684 R6 1.84112 0.00014 0.00004 0.00003 0.00007 1.84120 R7 2.57102 0.00016 0.00029 -0.00035 -0.00006 2.57096 R8 2.75636 0.00023 -0.00004 0.00035 0.00031 2.75668 R9 2.54538 -0.00004 -0.00002 0.00004 0.00002 2.54540 R10 2.44886 -0.00008 -0.00005 -0.00006 -0.00011 2.44875 R11 2.61272 -0.00012 0.00023 -0.00061 -0.00038 2.61233 R12 2.50248 0.00006 -0.00007 0.00021 0.00014 2.50262 R13 2.50265 0.00008 0.00014 -0.00025 -0.00011 2.50254 R14 2.56555 -0.00019 0.00008 -0.00040 -0.00032 2.56523 R15 2.18554 -0.00014 0.00001 -0.00012 -0.00011 2.18543 R16 2.97272 0.00006 0.00084 -0.00127 -0.00043 2.97229 R17 2.93630 0.00018 0.00037 -0.00032 0.00005 2.93635 R18 2.91781 -0.00017 0.00020 -0.00085 -0.00066 2.91715 R19 2.90853 -0.00010 0.00013 -0.00049 -0.00036 2.90817 R20 2.85682 0.00004 0.00014 -0.00018 -0.00004 2.85678 R21 2.06278 0.00014 -0.00012 0.00045 0.00033 2.06312 R22 2.06052 -0.00003 -0.00005 0.00005 -0.00000 2.06052 R23 2.05560 -0.00002 -0.00011 0.00025 0.00014 2.05575 R24 2.63647 -0.00001 0.00002 -0.00011 -0.00009 2.63638 R25 2.64432 -0.00012 0.00015 -0.00047 -0.00032 2.64400 R26 2.05799 -0.00006 -0.00005 -0.00004 -0.00009 2.05790 R27 2.06246 0.00007 -0.00002 0.00019 0.00017 2.06263 R28 2.06359 0.00002 -0.00004 0.00011 0.00008 2.06367 R29 2.61718 0.00003 -0.00009 0.00019 0.00010 2.61729 R30 2.63170 0.00007 -0.00012 0.00031 0.00019 2.63189 R31 2.04341 0.00004 -0.00002 0.00011 0.00010 2.04350 R32 2.59386 0.00004 -0.00013 0.00028 0.00016 2.59402 R33 2.78577 -0.00001 0.00011 -0.00022 -0.00011 2.78566 R34 2.61742 -0.00001 0.00012 -0.00020 -0.00008 2.61734 R35 2.04418 -0.00002 0.00004 -0.00011 -0.00007 2.04412 R36 2.61582 -0.00004 0.00010 -0.00022 -0.00012 2.61570 R37 2.04521 -0.00002 0.00006 -0.00015 -0.00009 2.04512 R38 2.03896 0.00004 0.00001 0.00007 0.00009 2.03904 R39 2.03737 -0.00001 0.00005 -0.00012 -0.00007 2.03730 R40 2.65500 -0.00008 0.00002 -0.00020 -0.00018 2.65482 R41 2.65362 -0.00014 0.00031 -0.00078 -0.00048 2.65314 R42 2.03928 0.00003 0.00006 -0.00004 0.00002 2.03931 R43 2.61881 0.00002 -0.00009 0.00019 0.00010 2.61891 R44 2.04622 0.00004 0.00001 0.00009 0.00010 2.04631 R45 2.62165 0.00007 -0.00015 0.00037 0.00022 2.62187 R46 2.04397 0.00004 -0.00010 0.00025 0.00016 2.04413 R47 2.65315 -0.00007 0.00013 -0.00038 -0.00024 2.65291 R48 2.04621 0.00001 0.00002 -0.00002 0.00000 2.04621 R49 2.65027 -0.00007 0.00008 -0.00027 -0.00019 2.65008 R50 2.04642 0.00000 0.00005 -0.00007 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Maximum Force 0.000329 0.000450 YES RMS Force 0.000074 0.000300 YES Maximum Displacement 0.037893 0.001800 NO RMS Displacement 0.009996 0.001200 NO Predicted change in Energy=-5.597638D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.739946 -1.717412 2.559080 2 9 0 -3.575742 -1.106029 1.765843 3 9 0 -7.062973 -1.199158 -1.371682 4 8 0 -0.919541 0.280647 -1.318650 5 7 0 -2.123752 2.080717 0.694491 6 7 0 1.556807 -1.019016 0.225499 7 7 0 -1.809528 2.804410 -0.413872 8 7 0 -3.442950 3.833098 0.753751 9 7 0 8.694709 0.945408 -1.611784 10 6 0 -1.584030 -0.207505 -0.166829 11 6 0 -0.889995 -1.561843 0.230655 12 6 0 -1.434019 0.827884 0.982045 13 6 0 -3.072936 -0.471634 -0.477275 14 6 0 -0.805719 -2.526421 -0.965508 15 6 0 0.478330 -1.379424 0.846914 16 6 0 -3.990426 -0.906981 0.479290 17 6 0 -3.576591 -0.295674 -1.770710 18 6 0 2.661163 -0.973540 1.055754 19 6 0 -5.326749 -1.158121 0.215816 20 6 0 -4.911171 -0.533873 -2.089880 21 6 0 -3.099830 2.714003 1.373126 22 6 0 2.404518 -1.319050 2.359228 23 6 0 -5.761141 -0.961393 -1.084544 24 6 0 3.964226 -0.570596 0.496601 25 6 0 -2.630285 3.840634 -0.333548 26 6 0 5.145110 -0.639335 1.254525 27 6 0 4.042834 -0.103285 -0.824992 28 6 0 6.362133 -0.250417 0.717652 29 6 0 5.256326 0.287620 -1.372359 30 6 0 6.427467 0.218084 -0.604110 31 6 0 7.680303 0.619867 -1.161843 32 1 0 -1.522765 -2.016452 0.995417 33 1 0 -0.374079 1.046757 1.114517 34 1 0 -1.836366 0.444274 1.917130 35 1 0 -0.163457 -2.116346 -1.743485 36 1 0 -1.796507 -2.709169 -1.385398 37 1 0 -0.391233 -3.482660 -0.639351 38 1 0 -1.070626 1.241445 -1.376424 39 1 0 -2.893553 0.028951 -2.543658 40 1 0 -5.996823 -1.492526 0.996358 41 1 0 -5.284878 -0.393419 -3.095785 42 1 0 -3.516914 2.335441 2.293455 43 1 0 3.080904 -1.358962 3.197796 44 1 0 -2.635956 4.621089 -1.078820 45 1 0 5.120948 -1.006857 2.272825 46 1 0 3.138916 -0.049903 -1.416748 47 1 0 7.264710 -0.310248 1.312842 48 1 0 5.302786 0.647736 -2.392577 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430370 0.000000 3 F 8.752429 4.691856 0.000000 4 O 4.667218 4.300276 6.319366 0.000000 5 N 5.109133 3.662160 6.278738 2.956876 0.000000 6 N 2.569167 5.359411 8.768354 3.194655 4.834750 7 N 5.982067 4.812712 6.674177 2.824903 1.360491 8 N 7.180807 5.043504 6.553291 4.825179 2.194227 9 N 9.368296 12.891111 15.904759 9.641662 11.119664 10 C 3.887321 2.917101 5.696828 1.416521 2.503823 11 C 2.846484 3.126948 6.387854 2.407486 3.873698 12 C 3.700229 2.990207 6.429156 2.420197 1.458770 13 C 5.030853 2.384711 4.153270 2.431244 2.964537 14 C 3.932721 4.141355 6.409355 2.831483 5.071344 15 C 1.764707 4.165895 7.862945 3.065868 4.332048 16 C 5.230559 1.366309 3.598889 3.751451 3.529465 17 C 6.277014 3.628206 3.623584 2.756160 3.719569 18 C 2.550374 6.278596 10.025077 4.475737 5.688094 19 C 6.527517 2.339085 2.352936 4.883454 4.580217 20 C 7.412740 4.120356 2.364035 4.146245 4.728478 21 C 5.982291 3.869543 6.209131 4.233266 1.346969 22 C 1.723204 6.013402 10.176809 5.209145 5.902118 23 C 7.490773 3.594661 1.354159 5.003854 5.064582 24 C 3.995621 7.664776 11.201994 5.279293 6.643199 25 C 7.114606 5.456263 6.791609 4.070698 2.100178 26 C 4.719066 8.748286 12.499905 6.651886 7.781302 27 C 4.996641 8.109293 11.173126 5.001626 6.716061 28 C 6.095237 10.029564 13.619798 7.579666 8.800282 29 C 6.314590 9.476075 12.408692 6.176104 7.870999 30 C 6.789684 10.365045 13.586379 7.381938 8.847548 31 C 8.214419 11.757917 14.856549 8.607960 10.084619 32 H 2.766646 2.374267 6.079887 3.315939 4.151932 33 H 3.311864 3.912718 7.481084 2.608593 2.075295 34 H 3.423794 2.334899 6.390193 3.367138 2.062858 35 H 4.414448 4.997981 6.970135 2.549063 5.234675 36 H 4.793337 3.958037 5.478685 3.116493 5.232212 37 H 3.824347 4.644828 7.089626 3.860445 5.977618 38 H 5.246065 4.654039 6.470300 0.974319 2.470251 39 H 6.503079 4.508365 4.501760 2.336818 3.909980 40 H 6.919302 2.569654 2.613495 5.855101 5.278245 41 H 8.368330 5.202343 2.604490 4.761170 5.520892 42 H 5.883624 3.482176 6.204929 4.900595 2.135994 43 H 2.452861 6.813619 11.126720 6.252213 6.722080 44 H 8.050318 6.463373 7.318437 4.673654 3.140140 45 H 4.447472 8.712020 12.718779 7.144499 8.031807 46 H 4.933847 7.505393 10.266516 4.073077 6.057437 47 H 6.790123 10.879058 14.604086 8.617185 9.707847 48 H 7.136689 9.959739 12.544529 6.324984 8.169265 6 7 8 9 10 6 N 0.000000 7 N 5.134159 0.000000 8 N 6.987104 2.256016 0.000000 9 N 7.627858 10.734518 12.698712 0.000000 10 C 3.267618 3.030431 4.541973 10.443639 0.000000 11 C 2.506297 4.508338 5.991376 10.077075 1.572866 12 C 3.595614 2.448723 3.622048 10.456237 1.553848 13 C 4.714661 3.511791 4.492555 11.906829 1.543690 14 C 3.045044 5.452494 7.096078 10.135551 2.573136 15 C 1.295825 4.932377 6.523458 8.885883 2.579612 16 C 5.554166 4.396416 4.779477 12.989096 2.587949 17 C 5.555164 3.817597 4.841232 12.334924 2.559396 18 C 1.382387 6.034881 7.775292 6.870357 4.483658 19 C 6.884968 5.335635 5.361934 14.295672 3.880467 20 C 6.887023 4.855237 5.414087 13.694409 3.856748 21 C 6.077560 2.205995 1.324285 12.294257 3.633775 22 C 2.315477 6.515458 7.957076 7.775810 4.850259 23 C 7.434506 5.499665 5.633868 14.590595 4.342672 24 C 2.463787 6.749508 8.621189 5.396390 5.599565 25 C 6.438980 1.324332 1.357461 11.758899 4.184480 26 C 3.752195 7.937878 9.695782 4.829782 6.891157 27 C 2.849987 6.547812 8.603749 4.833088 5.666184 28 C 4.891229 8.797066 10.621490 3.506734 7.995353 29 C 4.236377 7.561694 9.631623 3.508916 6.963399 30 C 5.093329 8.635587 10.598927 2.585497 8.034702 31 C 6.489057 9.766708 11.735464 1.156480 9.354275 32 H 3.327373 5.030809 6.161392 10.952940 2.151013 33 H 2.964134 2.736024 4.160747 9.470264 2.163100 34 H 4.064044 3.317308 3.926664 11.117910 2.198039 35 H 2.835549 5.356422 7.237896 9.373303 2.854391 36 H 4.086113 5.598535 7.077287 11.111832 2.790768 37 H 3.257663 6.449003 8.048230 10.154200 3.517482 38 H 3.818277 1.978722 4.108799 9.772656 1.956057 39 H 5.345294 3.662549 5.064215 11.661737 2.723982 40 H 7.607612 6.163266 5.911294 15.119096 4.740994 41 H 7.630920 5.431097 6.006252 14.121741 4.723306 42 H 6.424287 3.234922 2.149217 12.896001 4.031824 43 H 3.357527 7.368455 8.688585 7.743190 5.865847 44 H 7.147818 2.103679 2.151857 11.923869 5.025296 45 H 4.110328 8.353178 9.953547 5.627903 7.179666 46 H 2.477746 5.799996 7.944163 5.647612 4.888083 47 H 5.853617 9.748048 11.494950 3.489271 8.972190 48 H 4.864642 7.691002 9.825162 3.493335 7.287910 11 12 13 14 15 11 C 0.000000 12 C 2.563463 0.000000 13 C 2.540659 2.550374 0.000000 14 C 1.538935 3.929260 3.098515 0.000000 15 C 1.511743 2.923619 3.897313 2.499851 0.000000 16 C 3.178575 3.130134 1.395110 3.853880 4.508673 17 C 3.581402 3.664786 1.399144 3.647234 4.946600 18 C 3.692914 4.474492 5.956675 4.303046 2.230048 19 C 4.455108 4.436740 2.455873 4.869033 5.843475 20 C 4.755151 4.835462 2.446115 4.699915 6.195679 21 C 4.946864 2.546628 3.684154 6.180146 5.462259 22 C 3.929833 4.608723 6.226264 4.776739 2.449681 23 C 5.081176 5.118230 2.799122 5.198047 6.544943 24 C 4.961528 5.597540 7.104919 5.358674 3.595607 25 C 5.703831 3.498357 4.337309 6.653406 6.189183 26 C 6.190462 6.746252 8.400210 6.625858 4.742648 27 C 5.251151 5.841950 7.133776 5.422158 4.138778 28 C 7.385822 7.874810 9.513007 7.706576 5.992537 29 C 6.615696 7.113074 8.411554 6.695725 5.525708 30 C 7.576953 8.043053 9.526250 7.744798 6.328485 31 C 8.952593 9.365382 10.830150 9.052637 7.739553 32 H 1.091754 2.845752 2.637862 2.149290 2.105288 33 H 2.802173 1.090380 3.481830 4.156972 2.585453 34 H 2.786453 1.087853 2.846255 4.265778 3.135132 35 H 2.175445 4.208483 3.573994 1.088995 2.768594 36 H 2.179392 4.271643 2.731396 1.091497 3.453451 37 H 2.166844 4.721982 4.035353 1.092048 2.718221 38 H 3.236317 2.421871 2.784304 3.799452 3.769807 39 H 3.773815 3.898604 2.133706 3.657805 4.984886 40 H 5.164378 5.118954 3.429714 5.644947 6.477865 41 H 5.634306 5.740155 3.428615 5.399133 7.052066 42 H 5.132705 2.886343 3.969097 6.450513 5.643995 43 H 4.961161 5.484193 7.222412 5.813940 3.507201 44 H 6.556809 4.481096 5.146711 7.378991 7.029466 45 H 6.372590 6.928202 8.659633 6.922518 4.870927 46 H 4.607822 5.237981 6.296631 4.679413 3.737714 47 H 8.320868 8.779104 10.492735 8.673761 6.885868 48 H 7.079133 7.536913 8.664530 7.030336 6.154595 16 17 18 19 20 16 C 0.000000 17 C 2.368007 0.000000 18 C 6.676854 6.881713 0.000000 19 C 1.385008 2.784448 8.034071 0.000000 20 C 2.754563 1.392736 8.211490 2.424587 0.000000 21 C 3.834531 4.378261 6.847462 4.614313 5.081542 22 C 6.678269 7.340119 1.372694 8.024500 8.598277 23 C 2.363042 2.384588 8.690007 1.385039 1.384168 24 C 7.961781 7.879099 1.474106 9.313766 9.244669 25 C 5.005051 4.479953 7.287376 5.706161 5.236741 26 C 9.172276 9.237868 2.514199 10.536027 10.598347 27 C 8.178041 7.680302 2.490695 9.486044 9.053152 28 C 10.376097 10.245596 3.786080 11.734808 11.621100 29 C 9.505688 8.861114 3.771091 10.798793 10.225834 30 C 10.534326 10.084943 4.284876 11.862875 11.460265 31 C 11.884044 11.310464 5.713882 13.200097 12.678233 32 H 2.754391 3.851069 4.312373 3.976783 4.816471 33 H 4.159156 4.514725 3.646608 5.495279 5.775098 34 H 2.921173 4.144402 4.793739 4.200585 5.144641 35 H 4.587917 3.868471 4.137659 5.605054 5.016473 36 H 3.396797 3.023595 5.370517 4.175194 3.863851 37 H 4.565049 4.645789 4.299556 5.522146 5.588311 38 H 4.072424 2.966152 4.974726 5.138844 4.290753 39 H 3.349226 1.081375 6.694447 3.865783 2.143238 40 H 2.153103 3.866089 8.673731 1.081700 3.409182 41 H 3.836732 2.164167 8.983951 3.399003 1.082233 42 H 3.745492 4.841876 7.116874 4.449389 5.421304 43 H 7.589352 8.374895 2.216546 8.923069 9.618396 44 H 5.901005 5.053521 7.994733 6.505053 5.724725 45 H 9.286759 9.617855 2.744616 10.649344 10.949901 46 H 7.426780 6.729318 2.682278 8.692576 8.092666 47 H 11.301726 11.271305 4.658186 12.667565 12.644391 48 H 9.850307 8.950982 4.636560 11.092873 10.286532 21 22 23 24 25 21 C 0.000000 22 C 6.894618 0.000000 23 C 5.160548 8.869355 0.000000 24 C 7.839501 2.542097 9.860806 0.000000 25 C 2.098215 7.695624 5.781498 7.977197 0.000000 26 C 8.901571 3.032033 11.158909 1.404870 9.113115 27 C 7.986644 3.781722 9.844879 1.403982 7.767015 28 C 9.937111 4.415820 12.277099 2.429267 9.935054 29 C 9.124164 4.963763 11.091774 2.428799 8.712157 30 C 10.045320 5.227645 12.254964 2.810896 9.759044 31 C 11.270436 6.632590 13.534355 4.239913 10.833635 32 H 5.000701 4.215436 4.837687 5.696173 6.107226 33 H 3.205668 3.855768 6.155401 4.671032 3.872093 34 H 2.654045 4.614093 5.137100 6.057618 4.151039 35 H 6.455061 4.905347 5.753449 4.944198 6.599907 36 H 6.222452 5.796832 4.343220 6.426621 6.685918 37 H 7.055862 4.635613 5.949024 5.361019 7.664039 38 H 3.721038 5.708577 5.190242 5.669343 3.205606 39 H 4.753236 7.343361 3.366431 7.525408 4.413935 40 H 5.121466 8.512934 2.160510 10.016098 6.445528 41 H 5.865294 9.473160 2.143481 9.923837 5.709993 42 H 1.079016 6.958663 5.226523 8.224427 3.154816 43 H 7.623643 1.078094 9.832509 2.949277 8.492577 44 H 3.140732 8.515387 6.397727 8.543884 1.079154 45 H 9.068376 2.735676 11.388320 2.164094 9.506469 46 H 7.371873 4.050688 8.952775 2.147827 7.042250 47 H 10.796917 5.072877 13.260628 3.409872 10.855936 48 H 9.436838 5.903207 11.256585 3.409314 8.795897 26 27 28 29 30 26 C 0.000000 27 C 2.413867 0.000000 28 C 1.385870 2.789363 0.000000 29 C 2.787854 1.387436 2.424961 0.000000 30 C 2.415394 2.416307 1.403857 1.402360 0.000000 31 C 3.721777 3.723922 2.455090 2.455681 1.429018 32 H 6.813526 6.160356 8.085026 7.541298 8.411767 33 H 5.772690 4.959174 6.871442 6.201798 7.064093 34 H 7.096073 6.510303 8.314850 7.819946 8.642844 35 H 6.272999 4.752782 7.219572 5.940609 7.084350 36 H 7.709698 6.418924 8.776770 7.663117 8.764301 37 H 6.505564 5.578135 7.608995 6.829878 7.758313 38 H 7.006754 5.315999 7.864904 6.398447 7.606914 39 H 8.915879 7.147360 9.817429 8.237680 9.522554 40 H 11.177534 10.297671 12.424344 11.636714 12.643207 41 H 11.303553 9.604524 12.256248 10.702850 11.990054 42 H 9.217338 8.533574 10.332734 9.726331 10.572124 43 H 2.924912 4.322599 4.259865 5.322594 5.304814 44 H 9.677889 8.184765 10.388672 9.008509 10.087490 45 H 1.082862 3.402241 2.128686 3.870576 3.388838 46 H 3.392336 1.081708 3.871046 2.144602 3.398053 47 H 2.145788 3.872164 1.082810 3.406076 2.157502 48 H 3.870758 2.146819 3.406232 1.082907 2.155951 31 32 33 34 35 31 C 0.000000 32 H 9.813277 0.000000 33 H 8.380758 3.273670 0.000000 34 H 10.003894 2.646332 1.773544 0.000000 35 H 8.327649 3.059294 4.268226 4.770272 0.000000 36 H 10.047008 2.494608 4.730736 4.566452 1.773842 37 H 9.069367 2.470343 4.857156 4.903551 1.771386 38 H 8.775601 4.055114 2.593813 3.474095 3.497491 39 H 10.680123 4.311355 4.556964 4.603126 3.563144 40 H 14.006563 4.504631 6.170671 4.680643 6.474878 41 H 13.147729 5.790135 6.626967 6.141928 5.570111 42 H 11.843139 4.959890 3.595555 2.557807 6.881930 43 H 6.639027 5.145535 4.697280 5.391781 5.959511 44 H 11.065346 7.042628 4.764731 5.202005 7.207500 45 H 4.581863 6.840320 5.979492 7.115934 6.729536 46 H 4.597582 5.605098 4.466665 6.009358 3.909298 47 H 2.676172 8.957210 7.760921 9.152271 8.232910 48 H 2.677325 8.072455 6.684737 8.341610 6.159650 36 37 38 39 40 36 H 0.000000 37 H 1.769086 0.000000 38 H 4.016757 4.829287 0.000000 39 H 3.168972 4.713746 2.481055 0.000000 40 H 4.979523 6.169183 6.113273 4.947413 0.000000 41 H 4.522926 6.286909 4.836207 2.490316 4.296573 42 H 6.476253 7.226446 4.544135 5.395010 4.741913 43 H 6.827727 5.593704 6.702298 8.401472 9.341804 44 H 7.384535 8.420372 3.736419 4.826990 7.278605 45 H 8.008223 6.707795 7.530436 9.407637 11.201343 46 H 5.606343 4.984990 4.403345 6.137330 9.558555 47 H 9.754024 8.514032 8.894815 10.870969 13.317891 48 H 7.917271 7.249540 6.481160 8.221051 11.989444 41 42 43 44 45 41 H 0.000000 42 H 6.294146 0.000000 43 H 10.513217 7.615618 0.000000 44 H 6.019155 4.168035 9.313052 0.000000 45 H 11.725164 9.261967 2.267450 10.152678 0.000000 46 H 8.596364 7.984707 4.796980 7.435154 4.296179 47 H 13.301694 11.144716 4.707132 11.316419 2.450010 48 H 10.661947 10.128887 6.341598 8.974247 4.953455 46 47 48 46 H 0.000000 47 H 4.953849 0.000000 48 H 2.474121 4.300815 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): 0.2703155 0.0618453 0.0587926 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 3075.0096357884 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 : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.02D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 5.95D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-23580.chk" B after Tr= 0.000460 -0.000582 -0.001282 Rot= 1.000000 -0.000011 0.000043 -0.000030 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= 42661323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 478. Iteration 1 A*A^-1 deviation from orthogonality is 1.87D-15 for 1358 330. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 478. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2297 79. Error on total polarization charges = 0.01313 SCF Done: E(RB3LYP) = -1795.81569792 A.U. after 12 cycles NFock= 12 Conv=0.34D-08 -V/T= 2.0034 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001697 0.000004349 -0.000060630 2 9 -0.000023198 0.000016454 0.000001815 3 9 0.000028814 0.000014014 0.000010496 4 8 0.000022643 0.000122933 0.000001455 5 7 -0.000005292 -0.000032090 0.000105835 6 7 -0.000037783 -0.000062677 0.000053127 7 7 -0.000200535 0.000051624 -0.000018840 8 7 0.000242979 -0.000178576 -0.000087709 9 7 -0.000023369 -0.000015099 0.000003964 10 6 -0.000018595 0.000007644 0.000018202 11 6 0.000009680 -0.000049234 0.000002822 12 6 0.000033559 0.000019814 0.000067712 13 6 -0.000035327 -0.000016531 -0.000061674 14 6 -0.000001884 -0.000073971 -0.000050362 15 6 -0.000071218 0.000048756 0.000054094 16 6 -0.000046049 -0.000007578 0.000046085 17 6 -0.000029260 0.000035168 -0.000006432 18 6 -0.000007359 0.000004798 0.000056285 19 6 0.000045350 0.000006150 0.000047379 20 6 0.000000322 -0.000005484 0.000011318 21 6 -0.000103099 -0.000190061 0.000214628 22 6 0.000065734 0.000015989 -0.000003658 23 6 -0.000019778 -0.000015623 -0.000050638 24 6 0.000055332 -0.000029217 0.000042836 25 6 0.000076483 0.000310831 -0.000241530 26 6 0.000033289 0.000013679 0.000004551 27 6 0.000028660 0.000055482 -0.000131472 28 6 -0.000037725 -0.000031106 0.000056119 29 6 -0.000027407 -0.000010645 0.000001705 30 6 -0.000011182 0.000004738 -0.000043836 31 6 -0.000003390 0.000018653 0.000011220 32 1 0.000041749 0.000004501 -0.000008424 33 1 0.000010024 0.000001959 0.000019116 34 1 -0.000008802 -0.000005940 -0.000021065 35 1 -0.000002210 -0.000005476 0.000010537 36 1 0.000029003 -0.000018523 0.000000990 37 1 -0.000008721 0.000005176 -0.000010163 38 1 -0.000037552 -0.000001647 -0.000058777 39 1 -0.000000320 0.000007781 0.000012279 40 1 -0.000009318 -0.000004298 0.000001782 41 1 -0.000007792 -0.000002065 -0.000009336 42 1 -0.000007087 -0.000032065 0.000010751 43 1 0.000031565 -0.000003588 0.000004732 44 1 0.000004325 0.000012368 -0.000033496 45 1 -0.000003960 0.000000012 0.000020376 46 1 0.000030990 0.000003903 0.000009539 47 1 0.000004544 -0.000003950 0.000018510 48 1 -0.000008529 0.000008668 -0.000022220 ------------------------------------------------------------------- Cartesian Forces: Max 0.000310831 RMS 0.000061577 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000294981 RMS 0.000047236 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= -4.19D-06 DEPred=-5.60D-06 R= 7.49D-01 TightC=F SS= 1.41D+00 RLast= 2.89D-02 DXNew= 4.8722D-01 8.6699D-02 Trust test= 7.49D-01 RLast= 2.89D-02 DXMaxT set to 2.90D-01 ITU= 1 0 1 1 -1 0 Eigenvalues --- 0.00250 0.00360 0.00617 0.00723 0.00772 Eigenvalues --- 0.00896 0.01101 0.01183 0.01469 0.01578 Eigenvalues --- 0.01614 0.01671 0.01695 0.01708 0.01754 Eigenvalues --- 0.01925 0.02042 0.02053 0.02113 0.02119 Eigenvalues --- 0.02138 0.02141 0.02155 0.02156 0.02162 Eigenvalues --- 0.02186 0.02195 0.02226 0.02237 0.02279 Eigenvalues --- 0.02284 0.02288 0.02325 0.02394 0.02464 Eigenvalues --- 0.02509 0.02541 0.02886 0.03718 0.04706 Eigenvalues --- 0.04895 0.05048 0.05433 0.05503 0.05623 Eigenvalues --- 0.05850 0.06550 0.07608 0.09387 0.12903 Eigenvalues --- 0.14621 0.15894 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16002 0.16011 0.16029 0.16129 0.17007 Eigenvalues --- 0.17565 0.19009 0.19293 0.21890 0.22164 Eigenvalues --- 0.22500 0.22539 0.22945 0.23622 0.23683 Eigenvalues --- 0.24170 0.24411 0.24642 0.24769 0.24971 Eigenvalues --- 0.24997 0.25000 0.25000 0.25036 0.25163 Eigenvalues --- 0.25642 0.26850 0.27941 0.28242 0.28404 Eigenvalues --- 0.29456 0.30955 0.32032 0.32890 0.34568 Eigenvalues --- 0.34627 0.34675 0.34784 0.35002 0.35183 Eigenvalues --- 0.35327 0.35579 0.35625 0.35637 0.35708 Eigenvalues --- 0.35789 0.35795 0.35808 0.36077 0.36181 Eigenvalues --- 0.36297 0.37791 0.40942 0.41408 0.41886 Eigenvalues --- 0.42412 0.42670 0.43196 0.44937 0.45288 Eigenvalues --- 0.45750 0.46423 0.46701 0.47041 0.47293 Eigenvalues --- 0.47529 0.47986 0.48235 0.48613 0.50622 Eigenvalues --- 0.51461 0.52069 0.52963 0.54097 0.59195 Eigenvalues --- 0.61240 0.65343 1.30105 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 1 RFO step: Lambda=-2.41406569D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.88848 0.21365 0.02328 -0.08322 -0.01107 RFO-DIIS coefs: -0.03112 Iteration 1 RMS(Cart)= 0.00342742 RMS(Int)= 0.00000152 Iteration 2 RMS(Cart)= 0.00000405 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 3.33481 -0.00002 -0.00013 0.00001 -0.00012 3.33469 R2 3.25638 0.00004 -0.00014 0.00022 0.00008 3.25646 R3 2.58195 -0.00001 -0.00006 0.00004 -0.00003 2.58192 R4 2.55899 -0.00003 0.00026 -0.00023 0.00004 2.55903 R5 2.67684 0.00008 0.00012 0.00002 0.00014 2.67698 R6 1.84120 0.00001 -0.00001 0.00004 0.00003 1.84123 R7 2.57096 0.00021 -0.00005 0.00030 0.00025 2.57120 R8 2.75668 -0.00004 0.00004 -0.00002 0.00002 2.75669 R9 2.54540 -0.00009 -0.00009 -0.00005 -0.00014 2.54526 R10 2.44875 -0.00000 0.00011 -0.00010 0.00001 2.44877 R11 2.61233 0.00007 0.00003 0.00001 0.00004 2.61237 R12 2.50262 -0.00006 -0.00003 -0.00002 -0.00004 2.50258 R13 2.50254 0.00012 0.00008 0.00006 0.00014 2.50268 R14 2.56523 0.00004 0.00007 -0.00005 0.00001 2.56524 R15 2.18543 -0.00003 0.00004 -0.00006 -0.00002 2.18541 R16 2.97229 0.00015 -0.00027 0.00055 0.00028 2.97257 R17 2.93635 -0.00002 -0.00011 0.00010 -0.00001 2.93634 R18 2.91715 0.00009 0.00006 0.00004 0.00009 2.91724 R19 2.90817 0.00010 0.00003 0.00013 0.00015 2.90832 R20 2.85678 0.00005 -0.00002 0.00013 0.00011 2.85689 R21 2.06312 -0.00003 -0.00004 0.00002 -0.00001 2.06310 R22 2.06052 0.00001 0.00001 0.00001 0.00002 2.06054 R23 2.05575 -0.00001 -0.00001 0.00000 -0.00001 2.05574 R24 2.63638 0.00006 0.00004 0.00004 0.00008 2.63646 R25 2.64400 0.00001 0.00001 -0.00004 -0.00003 2.64397 R26 2.05790 -0.00001 0.00004 -0.00008 -0.00003 2.05787 R27 2.06263 -0.00002 -0.00003 0.00002 -0.00002 2.06261 R28 2.06367 -0.00001 -0.00001 -0.00000 -0.00001 2.06366 R29 2.61729 -0.00003 0.00002 -0.00004 -0.00002 2.61726 R30 2.63189 -0.00000 0.00003 0.00001 0.00003 2.63192 R31 2.04350 -0.00001 -0.00002 0.00002 0.00000 2.04350 R32 2.59402 -0.00005 0.00002 -0.00005 -0.00003 2.59399 R33 2.78566 0.00004 -0.00002 0.00008 0.00006 2.78572 R34 2.61734 0.00003 -0.00005 0.00007 0.00002 2.61737 R35 2.04412 0.00001 -0.00000 0.00000 0.00000 2.04412 R36 2.61570 -0.00001 -0.00004 -0.00000 -0.00005 2.61565 R37 2.04512 0.00001 -0.00001 0.00001 0.00000 2.04513 R38 2.03904 0.00002 -0.00003 0.00008 0.00005 2.03909 R39 2.03730 0.00002 -0.00000 0.00004 0.00003 2.03733 R40 2.65482 -0.00000 0.00007 -0.00008 -0.00002 2.65480 R41 2.65314 0.00011 -0.00000 0.00009 0.00009 2.65323 R42 2.03931 0.00003 -0.00002 0.00008 0.00006 2.03937 R43 2.61891 -0.00006 0.00001 -0.00008 -0.00007 2.61885 R44 2.04631 0.00002 -0.00004 0.00008 0.00004 2.04636 R45 2.62187 -0.00005 0.00001 -0.00004 -0.00003 2.62185 R46 2.04413 -0.00003 -0.00001 -0.00003 -0.00003 2.04410 R47 2.65291 0.00006 0.00002 0.00003 0.00005 2.65296 R48 2.04621 0.00001 -0.00002 0.00004 0.00002 2.04624 R49 2.65008 0.00001 0.00003 -0.00004 -0.00001 2.65007 R50 2.04640 0.00002 -0.00002 0.00005 0.00003 2.04643 R51 2.70045 -0.00003 -0.00005 0.00004 -0.00001 2.70045 A1 1.55720 0.00006 0.00004 0.00011 0.00015 1.55735 A2 1.89157 0.00005 -0.00017 0.00034 0.00017 1.89175 A3 2.10392 0.00001 -0.00007 0.00021 0.00014 2.10406 A4 1.90470 0.00001 0.00015 -0.00016 -0.00002 1.90468 A5 2.27457 -0.00003 -0.00008 -0.00005 -0.00013 2.27444 A6 1.96710 0.00005 -0.00012 0.00026 0.00013 1.96724 A7 1.79636 0.00016 -0.00024 0.00070 0.00046 1.79683 A8 1.79692 0.00029 -0.00027 0.00100 0.00073 1.79765 A9 1.87049 0.00006 -0.00012 0.00046 0.00034 1.87083 A10 1.90318 -0.00001 -0.00014 0.00005 -0.00009 1.90308 A11 1.92612 -0.00003 0.00012 -0.00018 -0.00007 1.92605 A12 1.92230 -0.00007 -0.00025 0.00014 -0.00011 1.92219 A13 1.90613 0.00004 0.00037 -0.00028 0.00010 1.90623 A14 1.93459 0.00001 0.00002 -0.00017 -0.00015 1.93444 A15 1.94705 0.00007 0.00021 0.00010 0.00031 1.94736 A16 1.98069 -0.00002 -0.00021 0.00033 0.00011 1.98080 A17 1.85441 -0.00002 -0.00003 -0.00006 -0.00009 1.85432 A18 1.92082 -0.00001 0.00002 0.00009 0.00011 1.92093 A19 1.89148 -0.00001 0.00005 -0.00016 -0.00011 1.89137 A20 1.86429 -0.00001 -0.00005 -0.00034 -0.00039 1.86390 A21 1.96154 -0.00004 -0.00018 0.00017 -0.00001 1.96153 A22 1.88722 0.00000 -0.00003 0.00006 0.00003 1.88726 A23 1.87278 0.00002 0.00005 -0.00008 -0.00003 1.87275 A24 1.89381 0.00002 0.00009 -0.00003 0.00006 1.89388 A25 1.94428 -0.00000 0.00012 -0.00020 -0.00008 1.94421 A26 1.90274 -0.00000 -0.00005 0.00008 0.00003 1.90277 A27 2.15293 -0.00001 -0.00001 -0.00007 -0.00008 2.15285 A28 2.10783 0.00001 0.00004 0.00002 0.00005 2.10789 A29 2.02235 -0.00000 -0.00003 0.00006 0.00003 2.02238 A30 1.93003 -0.00001 0.00022 -0.00029 -0.00006 1.92996 A31 1.93290 0.00003 0.00002 0.00008 0.00010 1.93300 A32 1.91503 0.00000 -0.00006 0.00009 0.00003 1.91506 A33 1.90031 -0.00001 -0.00005 0.00007 0.00001 1.90032 A34 1.89574 -0.00000 -0.00009 0.00007 -0.00002 1.89572 A35 1.88895 -0.00002 -0.00004 -0.00002 -0.00006 1.88889 A36 1.97704 -0.00007 0.00005 -0.00020 -0.00016 1.97688 A37 2.10201 0.00003 -0.00014 0.00021 0.00007 2.10209 A38 2.20357 0.00004 0.00009 -0.00003 0.00006 2.20363 A39 2.08460 0.00003 0.00003 0.00000 0.00003 2.08463 A40 2.03258 -0.00002 -0.00004 0.00005 0.00000 2.03259 A41 2.16600 -0.00001 0.00001 -0.00005 -0.00004 2.16597 A42 2.13564 0.00000 0.00004 -0.00004 -0.00001 2.13564 A43 2.06140 -0.00001 0.00017 -0.00020 -0.00003 2.06137 A44 2.08610 0.00001 -0.00021 0.00024 0.00004 2.08614 A45 1.99618 -0.00000 0.00005 -0.00006 -0.00001 1.99617 A46 2.07986 0.00008 0.00006 0.00007 0.00013 2.07998 A47 2.20714 -0.00008 -0.00010 -0.00001 -0.00012 2.20703 A48 2.04368 -0.00000 -0.00005 0.00003 -0.00002 2.04366 A49 2.11353 0.00001 -0.00001 0.00004 0.00003 2.11356 A50 2.12598 -0.00001 0.00007 -0.00008 -0.00001 2.12597 A51 2.06553 -0.00000 -0.00007 0.00004 -0.00003 2.06550 A52 2.11964 0.00001 -0.00006 0.00008 0.00002 2.11966 A53 2.09801 -0.00000 0.00014 -0.00012 0.00002 2.09802 A54 1.92775 -0.00019 0.00007 -0.00049 -0.00042 1.92733 A55 2.14705 0.00007 0.00000 0.00017 0.00017 2.14722 A56 2.20837 0.00011 -0.00007 0.00032 0.00025 2.20862 A57 1.92721 -0.00004 -0.00001 -0.00011 -0.00012 1.92710 A58 2.10282 0.00004 -0.00006 0.00019 0.00013 2.10294 A59 2.25315 -0.00000 0.00007 -0.00008 -0.00001 2.25314 A60 2.06650 -0.00001 -0.00005 0.00000 -0.00005 2.06645 A61 2.08353 -0.00000 -0.00006 0.00004 -0.00002 2.08351 A62 2.13316 0.00001 0.00011 -0.00004 0.00006 2.13322 A63 2.12353 -0.00009 -0.00005 -0.00011 -0.00016 2.12338 A64 2.09155 0.00007 0.00006 0.00006 0.00012 2.09167 A65 2.06810 0.00002 -0.00002 0.00005 0.00003 2.06814 A66 1.99903 -0.00028 0.00030 -0.00104 -0.00074 1.99828 A67 2.12615 0.00013 -0.00015 0.00049 0.00034 2.12649 A68 2.15800 0.00016 -0.00014 0.00056 0.00041 2.15841 A69 2.11230 -0.00001 0.00001 -0.00003 -0.00002 2.11228 A70 2.10039 0.00000 0.00003 -0.00004 -0.00000 2.10039 A71 2.07046 0.00001 -0.00004 0.00007 0.00003 2.07049 A72 2.11077 -0.00002 0.00005 -0.00008 -0.00003 2.11074 A73 2.07669 0.00002 0.00012 -0.00009 0.00003 2.07672 A74 2.09572 -0.00000 -0.00017 0.00017 -0.00000 2.09572 A75 2.09354 -0.00001 -0.00005 0.00006 0.00001 2.09355 A76 2.09850 -0.00001 -0.00005 0.00002 -0.00003 2.09847 A77 2.09114 0.00002 0.00010 -0.00008 0.00002 2.09116 A78 2.09477 -0.00002 -0.00008 0.00006 -0.00002 2.09475 A79 2.09774 0.00000 -0.00002 0.00001 -0.00001 2.09773 A80 2.09067 0.00002 0.00010 -0.00007 0.00003 2.09070 A81 2.08687 0.00004 0.00009 -0.00006 0.00002 2.08690 A82 2.09682 -0.00002 -0.00002 0.00001 -0.00001 2.09681 A83 2.09949 -0.00002 -0.00006 0.00005 -0.00001 2.09948 A84 3.14041 0.00001 0.00001 0.00021 0.00022 3.14063 A85 3.14079 0.00002 0.00006 0.00054 0.00060 3.14140 D1 0.00859 0.00001 0.00010 0.00022 0.00032 0.00892 D2 3.11648 -0.00001 0.00002 -0.00039 -0.00037 3.11611 D3 -0.00617 -0.00000 -0.00020 0.00007 -0.00013 -0.00630 D4 3.13179 0.00000 -0.00011 0.00020 0.00009 3.13188 D5 -2.75401 0.00000 0.00009 -0.00170 -0.00161 -2.75562 D6 -0.67352 -0.00005 -0.00036 -0.00125 -0.00160 -0.67513 D7 1.45539 -0.00007 -0.00035 -0.00154 -0.00189 1.45350 D8 3.13643 0.00005 0.00015 0.00112 0.00127 3.13770 D9 -0.00286 0.00005 0.00043 0.00075 0.00118 -0.00168 D10 -1.01643 0.00001 0.00081 -0.00005 0.00076 -1.01568 D11 1.07348 0.00001 0.00079 0.00006 0.00085 1.07434 D12 3.12358 0.00002 0.00074 0.00014 0.00088 3.12446 D13 2.12231 0.00000 0.00046 0.00041 0.00086 2.12317 D14 -2.07096 0.00000 0.00044 0.00052 0.00095 -2.07000 D15 -0.02086 0.00001 0.00039 0.00060 0.00099 -0.01988 D16 -0.00090 -0.00005 -0.00043 -0.00066 -0.00109 -0.00199 D17 -3.13724 -0.00002 -0.00014 -0.00036 -0.00049 -3.13773 D18 -3.13990 -0.00004 -0.00010 -0.00108 -0.00118 -3.14108 D19 0.00695 -0.00001 0.00019 -0.00077 -0.00059 0.00637 D20 -0.00850 -0.00001 0.00003 -0.00045 -0.00042 -0.00892 D21 -3.11405 0.00001 0.00013 0.00020 0.00032 -3.11373 D22 0.00366 0.00001 -0.00020 0.00052 0.00032 0.00398 D23 -3.13433 -0.00000 -0.00000 0.00000 -0.00000 -3.13433 D24 0.00581 -0.00004 -0.00031 -0.00062 -0.00094 0.00487 D25 -3.14041 -0.00001 -0.00008 -0.00007 -0.00015 -3.14056 D26 0.00414 0.00002 0.00022 0.00027 0.00048 0.00462 D27 3.14025 -0.00001 -0.00009 -0.00006 -0.00014 3.14011 D28 -0.00636 0.00001 0.00007 0.00024 0.00031 -0.00605 D29 3.13995 -0.00002 -0.00016 -0.00033 -0.00049 3.13946 D30 -0.90311 -0.00000 0.00233 0.00012 0.00246 -0.90065 D31 1.27867 0.00002 0.00236 0.00058 0.00295 1.28162 D32 -2.96113 -0.00002 0.00217 0.00030 0.00247 -2.95865 D33 -2.97123 0.00001 0.00271 -0.00028 0.00243 -2.96880 D34 -0.78946 0.00004 0.00274 0.00018 0.00292 -0.78653 D35 1.25393 -0.00000 0.00255 -0.00010 0.00245 1.25638 D36 1.18355 0.00002 0.00261 0.00002 0.00263 1.18618 D37 -2.91786 0.00005 0.00264 0.00048 0.00311 -2.91474 D38 -0.87447 0.00000 0.00245 0.00020 0.00264 -0.87183 D39 1.14787 -0.00004 -0.00060 -0.00011 -0.00071 1.14715 D40 -0.93822 -0.00003 -0.00050 -0.00028 -0.00079 -0.93900 D41 -3.03294 -0.00003 -0.00057 -0.00024 -0.00081 -3.03375 D42 -3.08737 -0.00001 -0.00097 0.00055 -0.00042 -3.08779 D43 1.10974 0.00000 -0.00088 0.00038 -0.00050 1.10924 D44 -0.98498 -0.00001 -0.00095 0.00042 -0.00053 -0.98551 D45 -0.97592 0.00000 -0.00066 0.00019 -0.00047 -0.97639 D46 -3.06200 0.00001 -0.00057 0.00002 -0.00055 -3.06255 D47 1.12647 0.00001 -0.00064 0.00006 -0.00058 1.12589 D48 -3.09590 0.00005 -0.00003 0.00056 0.00053 -3.09537 D49 0.05905 0.00003 -0.00016 0.00008 -0.00008 0.05898 D50 1.13534 -0.00003 -0.00017 0.00028 0.00010 1.13545 D51 -1.99288 -0.00005 -0.00030 -0.00021 -0.00051 -1.99339 D52 -0.98563 0.00002 -0.00012 0.00039 0.00027 -0.98536 D53 2.16932 0.00000 -0.00024 -0.00010 -0.00034 2.16899 D54 1.12716 0.00000 -0.00075 0.00102 0.00027 1.12743 D55 -0.98098 -0.00000 -0.00084 0.00107 0.00023 -0.98075 D56 -3.06520 -0.00000 -0.00076 0.00099 0.00022 -3.06498 D57 -1.08759 -0.00001 -0.00064 0.00045 -0.00020 -1.08778 D58 3.08745 -0.00002 -0.00074 0.00050 -0.00024 3.08721 D59 1.00323 -0.00002 -0.00066 0.00042 -0.00024 1.00299 D60 -3.12041 0.00002 -0.00063 0.00090 0.00027 -3.12014 D61 1.05463 0.00001 -0.00072 0.00095 0.00023 1.05486 D62 -1.02959 0.00001 -0.00064 0.00087 0.00022 -1.02937 D63 1.92415 -0.00004 -0.00042 -0.00050 -0.00092 1.92323 D64 -1.25584 -0.00006 -0.00051 -0.00120 -0.00171 -1.25755 D65 -2.16324 0.00003 -0.00028 -0.00005 -0.00033 -2.16357 D66 0.93996 0.00001 -0.00038 -0.00075 -0.00112 0.93883 D67 -0.11346 0.00000 -0.00024 -0.00038 -0.00062 -0.11408 D68 2.98974 -0.00001 -0.00033 -0.00108 -0.00142 2.98832 D69 0.00988 0.00001 -0.00012 0.00001 -0.00011 0.00977 D70 -3.13291 -0.00000 -0.00008 -0.00017 -0.00024 -3.13316 D71 3.13871 0.00002 -0.00000 0.00048 0.00047 3.13918 D72 -0.00408 0.00001 0.00004 0.00030 0.00034 -0.00374 D73 3.13302 0.00000 0.00012 0.00001 0.00013 3.13315 D74 0.00089 0.00000 0.00019 0.00000 0.00019 0.00108 D75 0.00383 -0.00002 0.00000 -0.00044 -0.00044 0.00339 D76 -3.12829 -0.00001 0.00007 -0.00045 -0.00038 -3.12867 D77 -3.14090 -0.00001 -0.00001 -0.00016 -0.00017 -3.14107 D78 0.00138 -0.00001 -0.00001 -0.00013 -0.00014 0.00124 D79 0.00186 -0.00000 -0.00005 0.00001 -0.00004 0.00182 D80 -3.13905 0.00000 -0.00006 0.00004 -0.00001 -3.13906 D81 -0.00147 0.00001 -0.00003 0.00028 0.00024 -0.00123 D82 -3.14100 0.00001 0.00005 0.00007 0.00012 -3.14088 D83 3.13052 0.00001 -0.00010 0.00028 0.00018 3.13070 D84 -0.00900 0.00000 -0.00002 0.00007 0.00005 -0.00895 D85 0.00295 0.00000 0.00027 -0.00033 -0.00007 0.00288 D86 -3.13461 -0.00001 0.00016 -0.00048 -0.00032 -3.13493 D87 3.14062 0.00001 0.00006 0.00023 0.00028 3.14091 D88 0.00307 -0.00000 -0.00005 0.00008 0.00003 0.00310 D89 -3.02403 -0.00001 -0.00019 -0.00033 -0.00052 -3.02455 D90 0.11843 -0.00000 -0.00023 -0.00014 -0.00037 0.11806 D91 0.12165 -0.00002 0.00003 -0.00091 -0.00089 0.12076 D92 -3.01907 -0.00001 -0.00001 -0.00073 -0.00074 -3.01981 D93 3.14152 0.00000 -0.00004 0.00019 0.00015 -3.14152 D94 0.00082 -0.00001 0.00002 -0.00020 -0.00019 0.00063 D95 -0.00076 0.00000 -0.00003 0.00016 0.00012 -0.00064 D96 -3.14147 -0.00001 0.00002 -0.00023 -0.00021 3.14151 D97 3.14150 -0.00001 0.00008 -0.00033 -0.00025 3.14126 D98 -0.00098 0.00000 0.00002 0.00006 0.00009 -0.00090 D99 -0.00213 -0.00001 0.00000 -0.00013 -0.00012 -0.00225 D100 3.13857 0.00001 -0.00006 0.00027 0.00021 3.13878 D101 -3.13564 0.00000 -0.00004 0.00007 0.00003 -3.13561 D102 0.01424 -0.00000 -0.00007 0.00004 -0.00003 0.01420 D103 0.00509 -0.00000 -0.00000 -0.00011 -0.00012 0.00497 D104 -3.12822 -0.00001 -0.00004 -0.00015 -0.00018 -3.12840 D105 3.13649 -0.00000 0.00004 -0.00006 -0.00002 3.13647 D106 -0.00403 -0.00000 0.00008 -0.00013 -0.00005 -0.00407 D107 -0.00425 0.00000 0.00001 0.00012 0.00012 -0.00413 D108 3.13841 0.00000 0.00004 0.00006 0.00010 3.13851 D109 -0.00261 0.00000 -0.00000 0.00005 0.00005 -0.00255 D110 -3.13985 -0.00000 -0.00000 -0.00002 -0.00002 -3.13987 D111 3.13084 0.00000 0.00003 0.00008 0.00011 3.13095 D112 -0.00641 0.00000 0.00003 0.00001 0.00004 -0.00637 D113 0.00096 -0.00000 0.00000 -0.00007 -0.00006 0.00089 D114 -3.13985 0.00000 -0.00000 -0.00001 -0.00001 -3.13986 D115 3.14147 -0.00000 -0.00004 -0.00000 -0.00004 3.14143 D116 0.00066 0.00000 -0.00004 0.00006 0.00001 0.00068 D117 -0.00080 0.00000 0.00001 0.00000 0.00001 -0.00078 D118 -3.14134 -0.00000 0.00001 -0.00008 -0.00006 -3.14141 D119 3.13647 0.00000 0.00001 0.00008 0.00009 3.13655 D120 -0.00408 0.00000 0.00001 -0.00001 0.00001 -0.00407 D121 0.00162 0.00000 -0.00001 0.00000 -0.00001 0.00161 D122 -3.14103 0.00000 -0.00001 0.00008 0.00007 -3.14096 D123 -3.14076 -0.00000 -0.00000 -0.00006 -0.00006 -3.14082 D124 -0.00022 0.00000 -0.00001 0.00003 0.00002 -0.00020 Item Value Threshold Converged? Maximum Force 0.000295 0.000450 YES RMS Force 0.000047 0.000300 YES Maximum Displacement 0.015425 0.001800 NO RMS Displacement 0.003427 0.001200 NO Predicted change in Energy=-1.206236D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.738477 -1.717744 2.556562 2 9 0 -3.572671 -1.106087 1.767002 3 9 0 -7.066152 -1.199264 -1.363519 4 8 0 -0.922627 0.280668 -1.322818 5 7 0 -2.122864 2.080484 0.692247 6 7 0 1.557184 -1.018912 0.223956 7 7 0 -1.810918 2.803803 -0.417163 8 7 0 -3.440091 3.833855 0.754120 9 7 0 8.697190 0.945048 -1.606453 10 6 0 -1.584728 -0.207873 -0.169693 11 6 0 -0.889631 -1.562132 0.226793 12 6 0 -1.432862 0.827576 0.978876 13 6 0 -3.074242 -0.472193 -0.477284 14 6 0 -0.803900 -2.525880 -0.970039 15 6 0 0.478108 -1.379279 0.844365 16 6 0 -3.989860 -0.907332 0.481230 17 6 0 -3.580546 -0.295964 -1.769630 18 6 0 2.660868 -0.973339 1.055133 19 6 0 -5.326716 -1.158380 0.220454 20 6 0 -4.915775 -0.534196 -2.086124 21 6 0 -3.097182 2.714236 1.372826 22 6 0 2.403222 -1.319124 2.358320 23 6 0 -5.763664 -0.961736 -1.079075 24 6 0 3.964491 -0.570429 0.497180 25 6 0 -2.629912 3.841251 -0.335043 26 6 0 5.144439 -0.638622 1.256593 27 6 0 4.044595 -0.103586 -0.824541 28 6 0 6.362018 -0.249770 0.721029 29 6 0 5.258685 0.287241 -1.370596 30 6 0 6.428885 0.218178 -0.600882 31 6 0 7.682330 0.619968 -1.157230 32 1 0 -1.522358 -2.017924 0.990875 33 1 0 -0.372697 1.046304 1.109853 34 1 0 -1.833974 0.444058 1.914525 35 1 0 -0.161427 -2.114768 -1.747269 36 1 0 -1.794241 -2.709136 -1.390739 37 1 0 -0.388910 -3.482041 -0.644311 38 1 0 -1.075360 1.241187 -1.381175 39 1 0 -2.899078 0.028845 -2.543887 40 1 0 -5.995292 -1.492625 1.002352 41 1 0 -5.291548 -0.393639 -3.091247 42 1 0 -3.512729 2.336007 2.294017 43 1 0 3.078996 -1.359290 3.197390 44 1 0 -2.636578 4.621706 -1.080354 45 1 0 5.119060 -1.005618 2.275077 46 1 0 3.141400 -0.050540 -1.417397 47 1 0 7.263870 -0.309159 1.317384 48 1 0 5.306313 0.646982 -2.390911 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425328 0.000000 3 F 8.749177 4.691829 0.000000 4 O 4.669316 4.300327 6.319394 0.000000 5 N 5.107787 3.662141 6.278456 2.956415 0.000000 6 N 2.568988 5.357612 8.770093 3.198575 4.834078 7 N 5.982211 4.812650 6.673652 2.824090 1.360621 8 N 7.178404 5.044456 6.554770 4.824565 2.193906 9 N 9.368152 12.889408 15.910375 9.646903 11.119658 10 C 3.887089 2.917104 5.696849 1.416597 2.503818 11 C 2.846538 3.127127 6.388284 2.407965 3.873779 12 C 3.698981 2.989813 6.428752 2.420174 1.458780 13 C 5.029160 2.384759 4.153238 2.431290 2.964638 14 C 3.933056 4.144067 6.413309 2.831124 5.071632 15 C 1.764645 4.163496 7.862761 3.068251 4.331069 16 C 5.226944 1.366294 3.598875 3.751513 3.529483 17 C 6.276254 3.628241 3.623579 2.756207 3.719298 18 C 2.550297 6.275459 10.025758 4.479802 5.686969 19 C 6.523562 2.339064 2.352930 4.883497 4.580119 20 C 7.411200 4.120385 2.364021 4.146307 4.728239 21 C 5.979629 3.869927 6.209331 4.232899 1.346895 22 C 1.723245 6.008855 10.175239 5.212618 5.900728 23 C 7.487806 3.594640 1.354180 5.003860 5.064396 24 C 3.995567 7.662127 11.204138 5.284002 6.642385 25 C 7.114061 5.457430 6.792995 4.070414 2.100648 26 C 4.718784 8.744543 12.501113 6.656406 7.779827 27 C 4.996777 8.108258 11.177643 5.006918 6.716276 28 C 6.094944 10.026235 13.622137 7.584506 8.799099 29 C 6.314651 9.475164 12.414159 6.181500 7.871360 30 C 6.789550 10.362996 13.590687 7.387140 8.847191 31 C 8.214270 11.756081 14.861691 8.613236 10.084419 32 H 2.766380 2.374364 6.078407 3.316078 4.152919 33 H 3.311742 3.912093 7.480808 2.608929 2.075334 34 H 3.420981 2.334048 6.389191 3.367141 2.062840 35 H 4.414796 5.000413 6.975718 2.549058 5.234368 36 H 4.793611 3.962816 5.483931 3.115004 5.233286 37 H 3.824832 4.647141 7.093228 3.860467 5.977848 38 H 5.248910 4.653738 6.468825 0.974335 2.469972 39 H 6.503611 4.508388 4.501780 2.336831 3.909513 40 H 6.914470 2.569668 2.613455 5.855161 5.278160 41 H 8.367330 5.202375 2.604476 4.761250 5.520568 42 H 5.880015 3.482722 6.205040 4.900462 2.136044 43 H 2.452994 6.808436 11.124366 6.255776 6.720650 44 H 8.050267 6.464621 7.320177 4.673438 3.140673 45 H 4.447006 8.707148 12.718344 7.148522 8.029623 46 H 4.934162 7.505553 10.272126 4.078598 6.058410 47 H 6.789730 10.875103 14.605788 8.621908 9.706285 48 H 7.136844 9.959812 12.551575 6.330459 8.170279 6 7 8 9 10 6 N 0.000000 7 N 5.135007 0.000000 8 N 6.985928 2.255463 0.000000 9 N 7.628054 10.737304 12.697680 0.000000 10 C 3.268694 3.030280 4.542176 10.445637 0.000000 11 C 2.506392 4.508308 5.991627 10.077394 1.573016 12 C 3.594412 2.448944 3.621767 10.455413 1.553843 13 C 4.716010 3.511660 4.493579 11.910088 1.543739 14 C 3.044880 5.452090 7.097074 10.135239 2.573597 15 C 1.295831 4.932471 6.522054 8.886074 2.579883 16 C 5.554128 4.396297 4.780750 12.990418 2.587973 17 C 5.558176 3.816976 4.841947 12.341375 2.559463 18 C 1.382407 6.035837 7.773122 6.870330 4.484554 19 C 6.885314 5.335381 5.363447 14.297969 3.880483 20 C 6.889892 4.854669 5.415211 13.701498 3.856821 21 C 6.076136 2.206028 1.324361 12.292816 3.633951 22 C 2.315474 6.516196 7.954305 7.775599 4.850719 23 C 7.436126 5.499238 5.635361 14.595555 4.342671 24 C 2.463922 6.751060 8.619256 5.396330 5.600892 25 C 6.439367 1.324309 1.357468 11.760430 4.185111 26 C 3.752246 7.939063 9.692764 4.829812 6.892135 27 C 2.850329 6.550259 8.603263 4.832976 5.668243 28 C 4.891328 8.798674 10.618777 3.506820 7.996619 29 C 4.236713 7.564482 9.631281 3.508797 6.965601 30 C 5.093547 8.637914 10.597445 2.585482 8.036507 31 C 6.489299 9.769267 11.734163 1.156468 9.356223 32 H 3.327126 5.031391 6.162554 10.952829 2.151068 33 H 2.962157 2.736615 4.160036 9.468443 2.163150 34 H 4.061806 3.317483 3.926433 11.115471 2.197977 35 H 2.835534 5.355590 7.238280 9.373227 2.854957 36 H 4.086092 5.598270 7.079546 11.111692 2.791266 37 H 3.257019 6.448685 8.049078 10.152933 3.517872 38 H 3.822929 1.977912 4.107720 9.779630 1.956251 39 H 5.349488 3.661617 5.064350 11.670117 2.724031 40 H 7.607246 6.163060 5.912873 15.120090 4.741028 41 H 7.634571 5.430392 6.007200 14.130869 4.723399 42 H 6.422200 3.235041 2.149444 12.893042 4.032167 43 H 3.357541 7.369368 8.685437 7.742802 5.866288 44 H 7.148807 2.103879 2.152124 11.926814 5.025985 45 H 4.110260 8.353708 9.949516 5.628000 7.180116 46 H 2.478209 5.802861 7.944811 5.647454 4.890583 47 H 5.853682 9.749408 11.491589 3.489450 8.973257 48 H 4.865048 7.694318 9.825831 3.493174 7.290476 11 12 13 14 15 11 C 0.000000 12 C 2.563481 0.000000 13 C 2.540909 2.550281 0.000000 14 C 1.539015 3.929317 3.100789 0.000000 15 C 1.511801 2.922346 3.897275 2.500060 0.000000 16 C 3.178823 3.129824 1.395153 3.856970 4.507476 17 C 3.581886 3.664584 1.399128 3.649882 4.947648 18 C 3.693084 4.473000 5.957427 4.303059 2.230168 19 C 4.455421 4.436364 2.455876 4.872698 5.842435 20 C 4.755635 4.835218 2.446110 4.703186 6.196443 21 C 4.947120 2.546496 3.684666 6.181179 5.460662 22 C 3.930057 4.607247 6.225798 4.777014 2.449846 23 C 5.081531 5.117876 2.799070 5.201700 6.544744 24 C 4.961762 5.596237 7.106546 5.358551 3.595781 25 C 5.704453 3.498793 4.338601 6.654164 6.189081 26 C 6.190586 6.744460 8.401235 6.625886 4.742694 27 C 5.251595 5.841396 7.136827 5.421862 4.139139 28 C 7.385999 7.873202 9.514643 7.706541 5.992612 29 C 6.616164 7.112578 8.415011 6.695449 5.526053 30 C 7.577284 8.042019 9.528973 7.744632 6.328693 31 C 8.952966 9.364442 10.833235 9.052486 7.739779 32 H 1.091746 2.846933 2.636877 2.149275 2.105040 33 H 2.801955 1.090388 3.481836 4.156006 2.584145 34 H 2.786579 1.087849 2.845792 4.266415 3.132974 35 H 2.175456 4.207826 3.577067 1.088978 2.768848 36 H 2.179529 4.272471 2.734359 1.091488 3.453662 37 H 2.166932 4.722009 4.037090 1.092044 2.718361 38 H 3.237075 2.422545 2.783562 3.799147 3.772682 39 H 3.774354 3.898412 2.133675 3.659698 4.986827 40 H 5.164697 5.118560 3.429743 5.648759 6.476319 41 H 5.634859 5.739924 3.428617 5.402310 7.053329 42 H 5.133180 2.886313 3.969680 6.452112 5.641951 43 H 4.961411 5.482796 7.221670 5.814231 3.507384 44 H 6.557462 4.481605 5.148111 7.379625 7.029768 45 H 6.372562 6.925923 8.659690 6.922675 4.870831 46 H 4.608414 5.238042 6.300461 4.678978 3.738213 47 H 8.320992 8.777237 10.493997 8.673815 6.885889 48 H 7.079709 7.536880 8.668808 7.029981 6.155023 16 17 18 19 20 16 C 0.000000 17 C 2.368055 0.000000 18 C 6.675770 6.884284 0.000000 19 C 1.384996 2.784476 8.033208 0.000000 20 C 2.754607 1.392752 8.213760 2.424619 0.000000 21 C 3.835045 4.378353 6.845018 4.614752 5.081725 22 C 6.675667 7.341138 1.372678 8.021736 8.598658 23 C 2.363026 2.384559 8.690668 1.385051 1.384144 24 C 7.961498 7.882978 1.474138 9.313903 9.248453 25 C 5.006476 4.480881 7.287333 5.707682 5.237938 26 C 9.171085 9.241255 2.514109 10.535123 10.601536 27 C 8.179457 7.685895 2.490852 9.488207 9.058987 28 C 10.375513 10.249883 3.785986 11.734677 11.625387 29 C 9.507462 8.867432 3.771190 10.801480 10.232613 30 C 10.535084 10.090542 4.284864 11.864386 11.466182 31 C 11.885168 11.316640 5.713866 13.202114 12.684919 32 H 2.753492 3.849893 4.312153 3.975614 4.815044 33 H 4.158814 4.514798 3.644786 5.494904 5.775103 34 H 2.920348 4.143808 4.790738 4.199635 5.143897 35 H 4.591406 3.872845 4.137833 5.609530 5.021638 36 H 3.401692 3.026193 5.370593 4.180809 3.867544 37 H 4.567582 4.648007 4.299167 5.525318 5.591164 38 H 4.071732 2.964741 4.979872 5.137817 4.289257 39 H 3.349264 1.081376 6.698530 3.865813 2.143275 40 H 2.153112 3.866119 8.671882 1.081702 3.409197 41 H 3.836779 2.164195 8.987182 3.399033 1.082236 42 H 3.746077 4.842013 7.113361 4.449826 5.421461 43 H 7.586206 8.375647 2.216541 8.919558 9.618350 44 H 5.902557 5.054666 7.995484 6.506791 5.726224 45 H 9.284394 9.620105 2.744452 10.647021 10.951722 46 H 7.429249 6.735641 2.682513 8.695910 8.099332 47 H 11.300593 11.275247 4.658062 12.666779 12.648251 48 H 9.853117 8.958315 4.636706 11.096840 10.294618 21 22 23 24 25 21 C 0.000000 22 C 6.891563 0.000000 23 C 5.160883 8.868000 0.000000 24 C 7.837283 2.542037 9.862793 0.000000 25 C 2.098886 7.695201 5.782964 7.977573 0.000000 26 C 8.898285 3.031692 11.160038 1.404862 9.112799 27 C 7.985832 3.781831 9.849018 1.404031 7.768552 28 C 9.934115 4.415463 12.279228 2.429212 9.935118 29 C 9.123441 4.963758 11.096716 2.428811 8.713973 30 C 10.043495 5.227442 12.258838 2.810851 9.760079 31 C 11.268763 6.632357 13.538931 4.239864 10.834897 32 H 5.001929 4.215258 4.836207 5.696006 6.108573 33 H 3.205304 3.854821 6.155173 4.669089 3.872270 34 H 2.653834 4.610813 5.136181 6.054771 4.151505 35 H 6.455457 4.905745 5.758561 4.944262 6.600149 36 H 6.224782 5.797092 4.348202 6.426608 6.687332 37 H 7.056729 4.635731 5.952221 5.360278 7.664747 38 H 3.720505 5.713104 5.188866 5.675409 3.204896 39 H 4.753021 7.345954 3.366419 7.530988 4.414281 40 H 5.121911 8.509041 2.160516 10.015134 6.447065 41 H 5.865329 9.474375 2.143471 9.928862 5.710977 42 H 1.079040 6.954322 5.226812 8.220998 3.155484 43 H 7.620225 1.078110 9.830505 2.949159 8.492075 44 H 3.141447 8.515723 6.399492 8.545232 1.079186 45 H 9.064105 2.735140 11.387973 2.164102 9.505337 46 H 7.372193 4.050957 8.957952 2.147875 7.044542 47 H 10.793303 5.072424 13.262183 3.409824 10.855568 48 H 9.437054 5.903280 11.262916 3.409346 8.798501 26 27 28 29 30 26 C 0.000000 27 C 2.413926 0.000000 28 C 1.385834 2.789374 0.000000 29 C 2.787902 1.387421 2.424999 0.000000 30 C 2.415393 2.416277 1.403886 1.402354 0.000000 31 C 3.721758 3.723886 2.455101 2.455664 1.429014 32 H 6.813168 6.160470 8.084712 7.541410 8.411665 33 H 5.770553 4.957478 6.869307 6.200101 7.062147 34 H 7.092483 6.508454 8.311445 7.818083 8.640205 35 H 6.273309 4.752568 7.219837 5.940466 7.084423 36 H 7.709778 6.418837 8.776822 7.663057 8.764294 37 H 6.505107 5.576954 7.608335 6.828639 7.757309 38 H 7.012660 5.322799 7.871265 6.405485 7.613744 39 H 8.921172 7.154598 9.823706 8.245754 9.530058 40 H 11.175310 10.298849 12.422839 11.638333 12.643472 41 H 11.308118 9.611745 12.262126 10.711286 11.997699 42 H 9.212557 8.531715 10.328173 9.724429 10.568885 43 H 2.924398 4.322626 4.259299 5.322462 5.304435 44 H 9.678667 8.187301 10.389947 9.011492 10.089776 45 H 1.082885 3.402318 2.128689 3.870647 3.388873 46 H 3.392378 1.081690 3.871038 2.144570 3.398009 47 H 2.145747 3.872187 1.082822 3.406126 2.157552 48 H 3.870823 2.146812 3.406295 1.082924 2.155978 31 32 33 34 35 31 C 0.000000 32 H 9.813211 0.000000 33 H 8.378835 3.274961 0.000000 34 H 10.001333 2.647941 1.773564 0.000000 35 H 8.327751 3.059239 4.266164 4.770088 0.000000 36 H 10.047032 2.494751 4.730441 4.568258 1.773829 37 H 9.068323 2.470258 4.856260 4.904091 1.771356 38 H 8.782550 4.055642 2.595561 3.474557 3.497389 39 H 10.688238 4.310355 4.557152 4.602639 3.567129 40 H 14.007290 4.503688 6.170194 4.679676 6.479310 41 H 13.156341 5.788680 6.627049 6.141198 5.575545 42 H 11.839984 4.961499 3.595188 2.557675 6.882776 43 H 6.638588 5.145383 4.696688 5.388422 5.959928 44 H 11.067957 7.043874 4.765046 5.202520 7.207720 45 H 4.581879 6.839764 5.977250 7.111698 6.730009 46 H 4.597533 5.605445 4.465303 6.008384 3.908774 47 H 2.676210 8.956801 7.758705 9.148480 8.233308 48 H 2.677341 8.072728 6.683259 8.340363 6.159360 36 37 38 39 40 36 H 0.000000 37 H 1.769037 0.000000 38 H 4.015213 4.829396 0.000000 39 H 3.169693 4.715469 2.479439 0.000000 40 H 4.985540 6.172583 6.112337 4.947446 0.000000 41 H 4.525970 6.289799 4.834588 2.490383 4.296577 42 H 6.479513 7.227841 4.543834 5.394893 4.742356 43 H 6.827990 5.593846 6.707042 8.403960 9.336952 44 H 7.385602 8.420977 3.735747 4.827546 7.280362 45 H 8.008365 6.707700 7.535725 9.411857 11.197581 46 H 5.606192 4.983568 4.410321 6.145132 9.561063 47 H 9.754137 8.513547 8.901042 10.877002 13.315600 48 H 7.917180 7.248104 6.488328 8.230063 11.992432 41 42 43 44 45 41 H 0.000000 42 H 6.294142 0.000000 43 H 10.514059 7.610660 0.000000 44 H 6.020485 4.168746 9.313388 0.000000 45 H 11.728287 9.256057 2.266628 10.152616 0.000000 46 H 8.604307 7.984211 4.797184 7.438314 4.296240 47 H 13.307204 11.139380 4.706418 11.317308 2.449988 48 H 10.671833 10.128023 6.341543 8.978057 4.953544 46 47 48 46 H 0.000000 47 H 4.953854 0.000000 48 H 2.474089 4.300893 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): 0.2705000 0.0618344 0.0587736 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 3074.9244201594 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 : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.02D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 5.94D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-23580.chk" B after Tr= -0.000148 -0.000107 0.000503 Rot= 1.000000 0.000036 -0.000014 0.000015 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= 42616083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 765. Iteration 1 A*A^-1 deviation from orthogonality is 2.27D-15 for 1463 742. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 765. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2421 727. Error on total polarization charges = 0.01314 SCF Done: E(RB3LYP) = -1795.81569911 A.U. after 11 cycles NFock= 11 Conv=0.25D-08 -V/T= 2.0034 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000003256 0.000007785 -0.000001977 2 9 -0.000018183 0.000002638 0.000002985 3 9 0.000040049 0.000005602 0.000008603 4 8 0.000053705 0.000002839 0.000030518 5 7 -0.000051012 -0.000032437 -0.000086201 6 7 -0.000032410 0.000009744 0.000006848 7 7 0.000047385 0.000013302 0.000000352 8 7 0.000026745 -0.000033817 0.000012969 9 7 0.000000084 0.000010870 0.000008883 10 6 -0.000021237 0.000032374 -0.000014191 11 6 0.000008210 -0.000038518 0.000007387 12 6 0.000032081 0.000022182 0.000026760 13 6 -0.000016335 -0.000014100 -0.000027764 14 6 0.000002595 -0.000014965 -0.000026917 15 6 -0.000007115 -0.000017137 0.000015670 16 6 -0.000041324 -0.000007111 0.000017653 17 6 -0.000023577 0.000001808 -0.000013046 18 6 -0.000006258 -0.000015478 0.000017358 19 6 0.000048935 -0.000000085 0.000036934 20 6 0.000016600 0.000003091 0.000007870 21 6 0.000000471 0.000048837 0.000073000 22 6 0.000023346 0.000004116 -0.000011361 23 6 -0.000054464 -0.000001018 -0.000037397 24 6 0.000024039 -0.000006765 0.000023597 25 6 -0.000029424 -0.000017047 -0.000000483 26 6 0.000018562 0.000002715 0.000013837 27 6 0.000020153 0.000027366 -0.000079576 28 6 -0.000007779 -0.000015550 0.000037132 29 6 -0.000021836 -0.000001708 -0.000008117 30 6 -0.000002323 0.000015556 -0.000010577 31 6 -0.000024665 -0.000024669 -0.000008830 32 1 0.000022955 0.000015032 -0.000013448 33 1 -0.000002679 0.000005999 0.000009387 34 1 -0.000005082 0.000006749 -0.000016873 35 1 -0.000001951 -0.000003463 0.000000490 36 1 0.000008905 0.000000115 0.000003396 37 1 -0.000008513 0.000007576 0.000002705 38 1 -0.000019597 0.000009620 -0.000004909 39 1 -0.000004590 -0.000000284 0.000005225 40 1 -0.000008044 -0.000002787 0.000001360 41 1 -0.000007244 -0.000001318 -0.000006406 42 1 -0.000004125 -0.000006137 -0.000008791 43 1 0.000010650 -0.000002210 0.000001138 44 1 0.000003411 -0.000009381 -0.000001830 45 1 0.000001159 0.000004454 0.000002878 46 1 0.000017872 0.000002372 0.000005702 47 1 0.000001274 -0.000001562 0.000008979 48 1 -0.000006165 0.000004809 -0.000010926 ------------------------------------------------------------------- Cartesian Forces: Max 0.000086201 RMS 0.000021906 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000068897 RMS 0.000014159 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= -1.19D-06 DEPred=-1.21D-06 R= 9.83D-01 TightC=F SS= 1.41D+00 RLast= 1.03D-02 DXNew= 4.8722D-01 3.0797D-02 Trust test= 9.83D-01 RLast= 1.03D-02 DXMaxT set to 2.90D-01 ITU= 1 1 0 1 1 -1 0 Eigenvalues --- 0.00249 0.00381 0.00541 0.00682 0.00738 Eigenvalues --- 0.00883 0.01093 0.01185 0.01477 0.01548 Eigenvalues --- 0.01614 0.01655 0.01695 0.01744 0.01753 Eigenvalues --- 0.01929 0.02042 0.02053 0.02113 0.02119 Eigenvalues --- 0.02133 0.02142 0.02155 0.02156 0.02162 Eigenvalues --- 0.02186 0.02195 0.02227 0.02238 0.02279 Eigenvalues --- 0.02284 0.02288 0.02345 0.02450 0.02468 Eigenvalues --- 0.02521 0.02804 0.02875 0.03727 0.04737 Eigenvalues --- 0.04898 0.05070 0.05430 0.05503 0.05634 Eigenvalues --- 0.05860 0.06639 0.07530 0.09431 0.12914 Eigenvalues --- 0.14858 0.15932 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16002 Eigenvalues --- 0.16011 0.16013 0.16025 0.16134 0.17001 Eigenvalues --- 0.17606 0.18949 0.19289 0.21919 0.22184 Eigenvalues --- 0.22517 0.22721 0.22993 0.23648 0.23894 Eigenvalues --- 0.24133 0.24263 0.24720 0.24957 0.24968 Eigenvalues --- 0.25000 0.25000 0.25025 0.25126 0.25357 Eigenvalues --- 0.25720 0.26748 0.27853 0.28122 0.28897 Eigenvalues --- 0.28959 0.31030 0.32014 0.32820 0.34568 Eigenvalues --- 0.34672 0.34716 0.34783 0.34977 0.35183 Eigenvalues --- 0.35256 0.35566 0.35622 0.35636 0.35717 Eigenvalues --- 0.35769 0.35792 0.35814 0.36082 0.36207 Eigenvalues --- 0.36236 0.38142 0.41018 0.41418 0.42007 Eigenvalues --- 0.42465 0.42699 0.43375 0.45019 0.45236 Eigenvalues --- 0.45747 0.46415 0.46695 0.46989 0.47378 Eigenvalues --- 0.47574 0.47945 0.48188 0.48594 0.50736 Eigenvalues --- 0.51239 0.52307 0.52907 0.54083 0.59322 Eigenvalues --- 0.62076 0.65431 1.30174 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 1 RFO step: Lambda=-4.95171827D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.52544 -0.22866 -0.15374 -0.06661 -0.01020 RFO-DIIS coefs: -0.02170 -0.04453 Iteration 1 RMS(Cart)= 0.00154509 RMS(Int)= 0.00000084 Iteration 2 RMS(Cart)= 0.00000136 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 3.33469 0.00000 -0.00036 0.00024 -0.00012 3.33457 R2 3.25646 0.00002 -0.00006 0.00015 0.00008 3.25654 R3 2.58192 -0.00000 -0.00011 0.00007 -0.00004 2.58188 R4 2.55903 -0.00004 0.00041 -0.00041 0.00000 2.55903 R5 2.67698 -0.00000 0.00026 -0.00020 0.00007 2.67705 R6 1.84123 0.00001 0.00005 -0.00001 0.00004 1.84127 R7 2.57120 -0.00000 0.00013 -0.00008 0.00005 2.57125 R8 2.75669 -0.00002 0.00022 -0.00025 -0.00003 2.75666 R9 2.54526 0.00002 -0.00025 0.00023 -0.00002 2.54524 R10 2.44877 -0.00000 0.00013 -0.00012 0.00001 2.44878 R11 2.61237 0.00002 -0.00004 0.00005 0.00000 2.61238 R12 2.50258 -0.00000 -0.00002 0.00001 -0.00001 2.50257 R13 2.50268 -0.00004 0.00023 -0.00026 -0.00003 2.50265 R14 2.56524 0.00001 -0.00001 -0.00000 -0.00001 2.56523 R15 2.18541 -0.00000 -0.00000 -0.00002 -0.00002 2.18539 R16 2.97257 0.00005 -0.00018 0.00033 0.00015 2.97272 R17 2.93634 0.00000 -0.00004 0.00001 -0.00003 2.93631 R18 2.91724 0.00007 -0.00015 0.00038 0.00023 2.91748 R19 2.90832 0.00002 -0.00003 0.00013 0.00010 2.90841 R20 2.85689 0.00001 0.00007 -0.00001 0.00007 2.85696 R21 2.06310 -0.00003 0.00003 -0.00007 -0.00005 2.06306 R22 2.06054 -0.00000 -0.00000 0.00001 0.00001 2.06055 R23 2.05574 -0.00002 0.00004 -0.00008 -0.00004 2.05570 R24 2.63646 0.00005 0.00006 0.00008 0.00014 2.63660 R25 2.64397 0.00002 -0.00011 0.00010 -0.00001 2.64395 R26 2.05787 -0.00000 -0.00001 -0.00001 -0.00002 2.05785 R27 2.06261 -0.00001 0.00003 -0.00005 -0.00002 2.06259 R28 2.06366 -0.00001 0.00001 -0.00003 -0.00002 2.06364 R29 2.61726 -0.00003 0.00004 -0.00009 -0.00005 2.61721 R30 2.63192 -0.00001 0.00012 -0.00009 0.00003 2.63195 R31 2.04350 -0.00001 0.00001 -0.00002 -0.00001 2.04349 R32 2.59399 -0.00002 0.00005 -0.00006 -0.00001 2.59397 R33 2.78572 0.00003 -0.00002 0.00010 0.00008 2.78580 R34 2.61737 0.00003 -0.00007 0.00013 0.00005 2.61742 R35 2.04412 0.00001 -0.00002 0.00003 0.00001 2.04413 R36 2.61565 -0.00000 -0.00012 0.00006 -0.00006 2.61559 R37 2.04513 0.00001 -0.00003 0.00005 0.00001 2.04514 R38 2.03909 -0.00000 0.00002 -0.00001 0.00001 2.03910 R39 2.03733 0.00001 -0.00001 0.00003 0.00002 2.03736 R40 2.65480 0.00001 0.00002 -0.00002 0.00000 2.65481 R41 2.65323 0.00007 -0.00008 0.00022 0.00013 2.65337 R42 2.03937 -0.00000 0.00003 -0.00003 0.00000 2.03937 R43 2.61885 -0.00003 -0.00000 -0.00008 -0.00008 2.61876 R44 2.04636 0.00000 0.00001 0.00002 0.00003 2.04638 R45 2.62185 -0.00003 0.00007 -0.00012 -0.00006 2.62179 R46 2.04410 -0.00002 0.00001 -0.00006 -0.00005 2.04405 R47 2.65296 0.00004 -0.00001 0.00009 0.00008 2.65304 R48 2.04624 0.00001 -0.00001 0.00003 0.00003 2.04626 R49 2.65007 0.00001 -0.00003 0.00003 0.00000 2.65007 R50 2.04643 0.00001 -0.00001 0.00005 0.00004 2.04647 R51 2.70045 -0.00003 0.00003 -0.00007 -0.00004 2.70041 A1 1.55735 0.00001 0.00011 -0.00005 0.00007 1.55741 A2 1.89175 -0.00001 -0.00015 0.00000 -0.00015 1.89160 A3 2.10406 0.00000 0.00023 -0.00017 0.00005 2.10412 A4 1.90468 0.00003 -0.00004 0.00018 0.00014 1.90482 A5 2.27444 -0.00003 -0.00019 -0.00001 -0.00019 2.27425 A6 1.96724 0.00001 -0.00005 0.00011 0.00007 1.96730 A7 1.79683 -0.00003 0.00018 -0.00025 -0.00006 1.79676 A8 1.79765 0.00001 0.00014 0.00003 0.00017 1.79782 A9 1.87083 -0.00001 -0.00000 -0.00005 -0.00005 1.87078 A10 1.90308 -0.00002 -0.00001 -0.00038 -0.00038 1.90270 A11 1.92605 0.00002 -0.00002 0.00019 0.00016 1.92621 A12 1.92219 0.00001 0.00020 -0.00015 0.00005 1.92223 A13 1.90623 0.00000 0.00002 0.00009 0.00011 1.90634 A14 1.93444 -0.00000 -0.00017 0.00028 0.00011 1.93455 A15 1.94736 0.00000 0.00002 0.00008 0.00010 1.94746 A16 1.98080 -0.00000 0.00014 -0.00014 -0.00000 1.98080 A17 1.85432 -0.00000 0.00009 -0.00011 -0.00003 1.85429 A18 1.92093 -0.00000 0.00009 -0.00005 0.00004 1.92097 A19 1.89137 0.00000 -0.00022 0.00023 0.00001 1.89138 A20 1.86390 -0.00000 -0.00014 0.00000 -0.00014 1.86376 A21 1.96153 -0.00002 0.00007 -0.00022 -0.00014 1.96139 A22 1.88726 0.00000 0.00005 -0.00000 0.00004 1.88730 A23 1.87275 -0.00000 -0.00016 0.00007 -0.00009 1.87266 A24 1.89388 0.00001 0.00013 -0.00007 0.00006 1.89394 A25 1.94421 0.00001 -0.00007 0.00013 0.00006 1.94427 A26 1.90277 -0.00000 -0.00002 0.00009 0.00008 1.90284 A27 2.15285 0.00001 -0.00025 0.00022 -0.00003 2.15282 A28 2.10789 0.00000 0.00016 -0.00012 0.00004 2.10793 A29 2.02238 -0.00001 0.00009 -0.00010 -0.00001 2.02237 A30 1.92996 0.00001 0.00006 -0.00006 0.00000 1.92996 A31 1.93300 0.00000 -0.00003 0.00005 0.00002 1.93302 A32 1.91506 -0.00001 0.00003 -0.00007 -0.00003 1.91503 A33 1.90032 -0.00000 -0.00004 0.00006 0.00002 1.90034 A34 1.89572 0.00000 -0.00003 0.00006 0.00003 1.89575 A35 1.88889 0.00000 0.00000 -0.00004 -0.00003 1.88886 A36 1.97688 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0.00000 -0.00012 0.00007 -0.00005 3.14121 D98 -0.00090 0.00000 -0.00005 0.00006 0.00001 -0.00088 D99 -0.00225 0.00000 -0.00009 0.00008 -0.00001 -0.00226 D100 3.13878 0.00000 -0.00001 0.00006 0.00005 3.13883 D101 -3.13561 -0.00000 -0.00007 0.00006 -0.00002 -3.13563 D102 0.01420 -0.00000 -0.00011 -0.00001 -0.00012 0.01408 D103 0.00497 -0.00000 -0.00007 -0.00007 -0.00014 0.00483 D104 -3.12840 -0.00000 -0.00011 -0.00014 -0.00024 -3.12864 D105 3.13647 0.00000 0.00007 -0.00006 0.00002 3.13649 D106 -0.00407 -0.00000 0.00008 -0.00008 -0.00000 -0.00408 D107 -0.00413 0.00000 0.00007 0.00007 0.00014 -0.00399 D108 3.13851 0.00000 0.00007 0.00004 0.00012 3.13862 D109 -0.00255 0.00000 0.00002 0.00002 0.00005 -0.00251 D110 -3.13987 -0.00000 -0.00000 -0.00002 -0.00002 -3.13989 D111 3.13095 0.00000 0.00006 0.00009 0.00015 3.13110 D112 -0.00637 0.00000 0.00003 0.00005 0.00008 -0.00628 D113 0.00089 -0.00000 -0.00002 -0.00002 -0.00004 0.00085 D114 -3.13986 0.00000 -0.00003 0.00001 -0.00002 -3.13987 D115 3.14143 -0.00000 -0.00003 0.00000 -0.00002 3.14140 D116 0.00068 0.00000 -0.00003 0.00004 0.00000 0.00068 D117 -0.00078 0.00000 0.00003 0.00002 0.00005 -0.00074 D118 -3.14141 0.00000 0.00000 0.00001 0.00001 -3.14140 D119 3.13655 0.00000 0.00005 0.00007 0.00012 3.13667 D120 -0.00407 0.00000 0.00003 0.00005 0.00008 -0.00400 D121 0.00161 -0.00000 -0.00003 -0.00002 -0.00005 0.00156 D122 -3.14096 -0.00000 -0.00000 -0.00001 -0.00001 -3.14097 D123 -3.14082 -0.00000 -0.00002 -0.00006 -0.00008 -3.14090 D124 -0.00020 -0.00000 0.00000 -0.00004 -0.00004 -0.00024 Item Value Threshold Converged? Maximum Force 0.000069 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.007947 0.001800 NO RMS Displacement 0.001545 0.001200 NO Predicted change in Energy=-2.377817D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.738709 -1.716230 2.556672 2 9 0 -3.573405 -1.106617 1.766548 3 9 0 -7.066063 -1.199172 -1.364785 4 8 0 -0.922412 0.281671 -1.322122 5 7 0 -2.124003 2.080177 0.692919 6 7 0 1.557401 -1.018754 0.223762 7 7 0 -1.813603 2.803124 -0.417198 8 7 0 -3.440491 3.833834 0.756566 9 7 0 8.698562 0.943602 -1.605501 10 6 0 -1.584873 -0.207614 -0.169476 11 6 0 -0.889404 -1.561871 0.226681 12 6 0 -1.433326 0.827607 0.979321 13 6 0 -3.074378 -0.472139 -0.477554 14 6 0 -0.803514 -2.525494 -0.970306 15 6 0 0.478312 -1.378825 0.844335 16 6 0 -3.990222 -0.907571 0.480721 17 6 0 -3.580474 -0.295473 -1.769913 18 6 0 2.661155 -0.972874 1.054832 19 6 0 -5.326974 -1.158633 0.219571 20 6 0 -4.915624 -0.533740 -2.086772 21 6 0 -3.096676 2.714516 1.375284 22 6 0 2.403558 -1.317969 2.358203 23 6 0 -5.763641 -0.961649 -1.080029 24 6 0 3.964919 -0.570477 0.496722 25 6 0 -2.632548 3.840538 -0.334250 26 6 0 5.144447 -0.637132 1.256928 27 6 0 4.045576 -0.105623 -0.825739 28 6 0 6.362182 -0.248873 0.721404 29 6 0 5.259848 0.284597 -1.371750 30 6 0 6.429625 0.216969 -0.601265 31 6 0 7.683264 0.618135 -1.157573 32 1 0 -1.521930 -2.017899 0.990754 33 1 0 -0.373252 1.046830 1.110257 34 1 0 -1.834266 0.443802 1.914901 35 1 0 -0.160754 -2.114395 -1.747289 36 1 0 -1.793755 -2.708544 -1.391300 37 1 0 -0.388811 -3.481761 -0.644565 38 1 0 -1.076834 1.241918 -1.380868 39 1 0 -2.898891 0.029717 -2.543902 40 1 0 -5.995754 -1.493132 1.001194 41 1 0 -5.291234 -0.392896 -3.091923 42 1 0 -3.510696 2.336740 2.297351 43 1 0 3.079437 -1.357898 3.197216 44 1 0 -2.640501 4.620599 -1.079963 45 1 0 5.118573 -1.002364 2.276049 46 1 0 3.142705 -0.053677 -1.419138 47 1 0 7.263717 -0.307039 1.318384 48 1 0 5.307921 0.642776 -2.392615 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.426087 0.000000 3 F 8.749836 4.691745 0.000000 4 O 4.668615 4.300579 6.319744 0.000000 5 N 5.106995 3.661844 6.277917 2.956152 0.000000 6 N 2.568890 5.358458 8.770414 3.198489 4.834895 7 N 5.981869 4.811623 6.671179 2.823266 1.360647 8 N 7.176998 5.044381 6.555612 4.824886 2.193742 9 N 9.367906 12.890899 15.911406 9.647881 11.122160 10 C 3.886752 2.917302 5.696963 1.416631 2.503672 11 C 2.846653 3.127667 6.388695 2.408013 3.873774 12 C 3.698226 2.990131 6.428872 2.419859 1.458763 13 C 5.029306 2.384865 4.153228 2.431560 2.964379 14 C 3.933565 4.144379 6.413600 2.831623 5.071708 15 C 1.764581 4.164251 7.863211 3.068030 4.331243 16 C 5.227455 1.366274 3.598850 3.751799 3.529085 17 C 6.276402 3.628299 3.623552 2.756611 3.718947 18 C 2.550275 6.276477 10.026192 4.479480 5.687691 19 C 6.524221 2.338984 2.352925 4.883794 4.579626 20 C 7.411567 4.120414 2.363991 4.146724 4.727832 21 C 5.978073 3.870583 6.211358 4.233456 1.346885 22 C 1.723289 6.009893 10.175877 5.212074 5.900794 23 C 7.488360 3.594600 1.354181 5.004193 5.063894 24 C 3.995570 7.663304 11.204599 5.283972 6.643751 25 C 7.113401 5.456456 6.790931 4.070134 2.100611 26 C 4.718507 8.745345 12.501433 6.656010 7.780246 27 C 4.997012 8.109921 11.178325 5.007724 6.719207 28 C 6.094653 10.027160 13.622519 7.584378 8.800035 29 C 6.314785 9.476853 12.414898 6.182460 7.874530 30 C 6.789430 10.364315 13.591248 7.387576 8.849350 31 C 8.214118 11.757460 14.862308 8.613824 10.086842 32 H 2.766512 2.375046 6.079169 3.316148 4.152761 33 H 3.311053 3.912675 7.480914 2.608354 2.075356 34 H 3.420205 2.334612 6.389633 3.366910 2.062744 35 H 4.414935 5.000885 6.976191 2.549906 5.234826 36 H 4.794219 3.962994 5.484172 3.115351 5.233057 37 H 3.825744 4.647194 7.093280 3.860989 5.977869 38 H 5.248910 4.653462 6.467615 0.974357 2.469784 39 H 6.503562 4.508458 4.501756 2.337241 3.909201 40 H 6.915364 2.569617 2.613394 5.855468 5.277691 41 H 8.367679 5.202410 2.604440 4.761706 5.520188 42 H 5.878032 3.484594 6.209231 4.901337 2.136105 43 H 2.453101 6.809571 11.125116 6.255190 6.720688 44 H 8.049818 6.463276 7.316862 4.672983 3.140641 45 H 4.446523 8.707522 12.718481 7.147663 8.028901 46 H 4.934607 7.507556 10.272977 4.080079 6.062370 47 H 6.789324 10.875817 14.606091 8.621576 9.706662 48 H 7.137090 9.961775 12.552478 6.331936 8.174358 6 7 8 9 10 6 N 0.000000 7 N 5.136268 0.000000 8 N 6.986445 2.255405 0.000000 9 N 7.628449 10.741299 12.699977 0.000000 10 C 3.269017 3.029558 4.542486 10.446842 0.000000 11 C 2.506360 4.507982 5.991866 10.077866 1.573095 12 C 3.595048 2.448988 3.621565 10.457051 1.553829 13 C 4.716355 3.510063 4.494274 11.911285 1.543862 14 C 3.044665 5.451640 7.097661 10.135460 2.573795 15 C 1.295837 4.932853 6.522004 8.886387 2.579977 16 C 5.554684 4.394677 4.781131 12.991706 2.588127 17 C 5.558384 3.814836 4.842920 12.342491 2.559598 18 C 1.382410 6.037258 7.773255 6.870264 4.484787 19 C 6.885796 5.333363 5.363945 14.299158 3.880607 20 C 6.890127 4.852285 5.416299 13.702563 3.856978 21 C 6.076490 2.206154 1.324346 12.294261 3.634649 22 C 2.315460 6.516955 7.953567 7.775136 4.850736 23 C 7.436449 5.496877 5.636201 14.596623 4.342784 24 C 2.464063 6.753351 8.620068 5.396216 5.601400 25 C 6.440479 1.324304 1.357460 11.764454 4.184771 26 C 3.752328 7.940561 9.692320 4.829488 6.892232 27 C 2.850663 6.554212 8.606057 4.833133 5.669484 28 C 4.891451 8.800828 10.618952 3.506445 7.996941 29 C 4.237039 7.568874 9.634455 3.509086 6.966918 30 C 5.093746 8.641348 10.599274 2.585452 8.037344 31 C 6.489507 9.773067 11.736379 1.156459 9.357167 32 H 3.326987 5.030871 6.162670 10.953058 2.151100 33 H 2.963095 2.737206 4.159380 9.470154 2.163186 34 H 4.062318 3.317456 3.926069 11.116812 2.197992 35 H 2.835053 5.355655 7.239295 9.373309 2.855420 36 H 4.085836 5.597120 7.080098 11.111830 2.791261 37 H 3.257013 6.448373 8.049463 10.153206 3.517999 38 H 3.824221 1.977082 4.107740 9.782527 1.956199 39 H 5.349560 3.659577 5.065346 11.671192 2.724127 40 H 7.607862 6.161171 5.913186 15.121357 4.741191 41 H 7.634741 5.427947 6.008441 14.131882 4.723572 42 H 6.422205 3.235184 2.149474 12.893374 4.033333 43 H 3.357535 7.370206 8.684487 7.741936 5.866307 44 H 7.150132 2.103862 2.152168 11.931926 5.025433 45 H 4.110243 8.354064 9.947624 5.627569 7.179722 46 H 2.478646 5.807769 7.948893 5.647730 4.892376 47 H 5.853784 9.751057 11.490977 3.488837 8.973359 48 H 4.865441 7.699707 9.830306 3.493779 7.292196 11 12 13 14 15 11 C 0.000000 12 C 2.563576 0.000000 13 C 2.541175 2.550466 0.000000 14 C 1.539067 3.929504 3.100951 0.000000 15 C 1.511837 2.922486 3.897573 2.500170 0.000000 16 C 3.179264 3.130042 1.395228 3.857236 4.508004 17 C 3.582179 3.664675 1.399120 3.650188 4.947897 18 C 3.693132 4.473501 5.957792 4.302993 2.230226 19 C 4.455858 4.436537 2.455899 4.872967 5.842958 20 C 4.756003 4.835348 2.446132 4.703512 6.196781 21 C 4.947607 2.546359 3.686228 6.182078 5.460576 22 C 3.930201 4.607222 6.226133 4.777280 2.449913 23 C 5.081923 5.118006 2.799058 5.201971 6.545165 24 C 4.961879 5.597195 7.107081 5.358379 3.595927 25 C 5.704316 3.498765 4.337619 6.654044 6.189368 26 C 6.190631 6.744600 8.401472 6.626064 4.742695 27 C 5.251884 5.843589 7.137880 5.421287 4.139513 28 C 7.386083 7.873708 9.515042 7.706627 5.992648 29 C 6.616474 7.114842 8.416149 6.694933 5.526399 30 C 7.577464 8.043453 9.529756 7.744392 6.328858 31 C 8.953169 9.366025 10.834113 9.052231 7.739950 32 H 1.091722 2.846909 2.637309 2.149309 2.104952 33 H 2.802220 1.090394 3.482024 4.156365 2.584508 34 H 2.786678 1.087828 2.846167 4.266567 3.133066 35 H 2.175494 4.208233 3.577491 1.088966 2.768751 36 H 2.179581 4.272484 2.734307 1.091476 3.453766 37 H 2.166944 4.722148 4.037077 1.092031 2.718652 38 H 3.237372 2.422650 2.782832 3.799561 3.773367 39 H 3.774562 3.898411 2.133647 3.660043 4.986947 40 H 5.165210 5.118794 3.429803 5.649065 6.476974 41 H 5.635223 5.740044 3.428652 5.402672 7.053641 42 H 5.134006 2.886200 3.972440 6.453507 5.641708 43 H 4.961591 5.482748 7.222046 5.814536 3.507469 44 H 6.557179 4.481597 5.146565 7.379241 7.030150 45 H 6.372499 6.925148 8.659556 6.923140 4.870683 46 H 4.608826 5.241119 6.301890 4.678031 3.738758 47 H 8.321046 8.777298 10.494230 8.674092 6.885868 48 H 7.080115 7.539797 8.670262 7.029263 6.155472 16 17 18 19 20 16 C 0.000000 17 C 2.368103 0.000000 18 C 6.676428 6.884475 0.000000 19 C 1.384968 2.784484 8.033827 0.000000 20 C 2.754657 1.392765 8.214018 2.424647 0.000000 21 C 3.836428 4.380224 6.844863 4.616404 5.083854 22 C 6.676361 7.341354 1.372671 8.022484 8.599026 23 C 2.363023 2.384522 8.691084 1.385078 1.384113 24 C 7.962297 7.883288 1.474181 9.314613 9.248775 25 C 5.005197 4.479541 7.288469 5.705993 5.236228 26 C 9.171576 9.241360 2.514021 10.535593 10.601700 27 C 8.180710 7.686622 2.491043 9.489267 9.059614 28 C 10.376131 10.250134 3.785889 11.735240 11.625658 29 C 9.508770 8.868276 3.771304 10.802592 10.233336 30 C 10.536057 10.091106 4.284828 11.865229 11.466690 31 C 11.886214 11.317307 5.713810 13.203019 12.685512 32 H 2.754166 3.850407 4.312121 3.976358 4.815709 33 H 4.159143 4.514801 3.645532 5.495156 5.775148 34 H 2.920827 4.144108 4.791190 4.200113 5.144292 35 H 4.591871 3.873432 4.137405 5.609977 5.022202 36 H 3.401828 3.026322 5.370506 4.181000 3.867754 37 H 4.567591 4.648177 4.299391 5.525315 5.591317 38 H 4.071074 2.963637 4.981014 5.136899 4.288073 39 H 3.349307 1.081371 6.698521 3.865816 2.143283 40 H 2.153121 3.866134 8.672694 1.081707 3.409200 41 H 3.836836 2.164232 8.987349 3.399062 1.082243 42 H 3.749086 4.845210 7.112605 4.453501 5.425312 43 H 7.586977 8.375890 2.216532 8.920416 9.618771 44 H 5.900691 5.052460 7.996990 6.504264 5.723378 45 H 9.284522 9.619923 2.744293 10.647205 10.951663 46 H 7.430831 6.736664 2.682786 8.697226 8.100176 47 H 11.301039 11.275380 4.657937 12.667206 12.648432 48 H 9.854700 8.959444 4.636872 11.098179 10.295563 21 22 23 24 25 21 C 0.000000 22 C 6.890547 0.000000 23 C 5.162892 8.868570 0.000000 24 C 7.837676 2.541989 9.863267 0.000000 25 C 2.099011 7.695575 5.781084 7.979608 0.000000 26 C 8.897396 3.031306 11.160334 1.404863 9.113892 27 C 7.988082 3.781997 9.849781 1.404100 7.772458 28 C 9.933742 4.415063 12.279609 2.429152 9.936945 29 C 9.125907 4.963785 11.097546 2.428822 8.718431 30 C 10.044645 5.227208 12.259449 2.810769 9.763429 31 C 11.270195 6.632080 13.539608 4.239762 10.838715 32 H 5.002344 4.215362 4.836933 5.696017 6.108224 33 H 3.204442 3.854909 6.155293 4.670315 3.872444 34 H 2.653490 4.610803 5.136622 6.055621 4.151356 35 H 6.456662 4.905615 5.759028 4.943728 6.600582 36 H 6.225847 5.797405 4.348393 6.426374 6.686659 37 H 7.057349 4.636371 5.952259 5.360325 7.664641 38 H 3.720843 5.713739 5.187713 5.677094 3.204447 39 H 4.754711 7.345942 3.366381 7.531104 4.413146 40 H 5.123368 8.510029 2.160518 10.016026 6.445355 41 H 5.867540 9.474675 2.143447 9.929063 5.709233 42 H 1.079044 6.952626 5.230854 8.220645 3.155611 43 H 7.618948 1.078123 9.831168 2.949031 8.492454 44 H 3.141574 8.516462 6.396522 8.547794 1.079188 45 H 9.061837 2.734531 11.388042 2.164128 9.505117 46 H 7.375741 4.051306 8.958928 2.147938 7.049499 47 H 10.792163 5.071918 13.262464 3.409780 10.856780 48 H 9.440679 5.903399 11.263949 3.409385 8.804181 26 27 28 29 30 26 C 0.000000 27 C 2.414026 0.000000 28 C 1.385789 2.789415 0.000000 29 C 2.787983 1.387391 2.425082 0.000000 30 C 2.415379 2.416225 1.403927 1.402355 0.000000 31 C 3.721707 3.723804 2.455100 2.455619 1.428994 32 H 6.813071 6.160647 8.084629 7.541579 8.411682 33 H 5.770810 4.960068 6.869944 6.202675 7.063789 34 H 7.092516 6.510417 8.311799 7.820094 8.641438 35 H 6.273179 4.751593 7.219648 5.939623 7.083906 36 H 7.709896 6.418166 8.776834 7.662414 8.763947 37 H 6.505731 5.576283 7.608768 6.828001 7.757161 38 H 7.013782 5.325704 7.872799 6.408595 7.616117 39 H 8.921114 7.155140 9.823814 8.246450 9.530484 40 H 11.175965 10.300057 12.423568 11.639577 12.644459 41 H 11.308209 9.612188 12.262313 10.711831 11.998077 42 H 9.210749 8.533234 10.326797 9.726050 10.569077 43 H 2.923780 4.322706 4.258639 5.322352 5.304001 44 H 9.680403 8.191791 10.392545 9.016738 10.093973 45 H 1.082899 3.402434 2.128670 3.870744 3.388889 46 H 3.392451 1.081665 3.871054 2.144521 3.397942 47 H 2.145704 3.872243 1.082836 3.406221 2.157625 48 H 3.870924 2.146792 3.406408 1.082945 2.156030 31 32 33 34 35 31 C 0.000000 32 H 9.813235 0.000000 33 H 8.380591 3.275104 0.000000 34 H 10.002693 2.647938 1.773600 0.000000 35 H 8.327251 3.059247 4.266623 4.770394 0.000000 36 H 10.046657 2.495007 4.730587 4.568358 1.773819 37 H 9.068116 2.470044 4.856726 4.904106 1.771356 38 H 8.785118 4.055750 2.595918 3.474592 3.498329 39 H 10.688787 4.310748 4.557000 4.602806 3.567801 40 H 14.008328 4.504508 6.170561 4.680230 6.479765 41 H 13.156805 5.789347 6.627041 6.141578 5.576148 42 H 11.840391 4.962386 3.593969 2.557323 6.884318 43 H 6.638081 5.145547 4.696720 5.388407 5.959803 44 H 11.072754 7.043347 4.765429 5.202390 7.207955 45 H 4.581857 6.839559 5.976488 7.110822 6.730168 46 H 4.597437 5.605762 4.468882 6.011118 3.907311 47 H 2.676252 8.956672 7.758839 9.148382 8.233326 48 H 2.677348 8.072995 6.686487 8.342969 6.158315 36 37 38 39 40 36 H 0.000000 37 H 1.768995 0.000000 38 H 4.015001 4.829976 0.000000 39 H 3.169841 4.715767 2.478300 0.000000 40 H 4.985784 6.172599 6.111504 4.947456 0.000000 41 H 4.526225 6.290024 4.833373 2.490428 4.296565 42 H 6.481430 7.228831 4.544405 5.397629 4.745888 43 H 6.828376 5.594535 6.707644 8.403947 9.338088 44 H 7.384460 8.420685 3.735115 4.825566 7.277818 45 H 8.008794 6.708851 7.536107 9.411528 11.197962 46 H 5.605152 4.982302 4.414129 6.145969 9.562502 47 H 9.754354 8.514295 8.902248 10.877007 13.316193 48 H 7.916299 7.247085 6.492127 8.231070 11.993878 41 42 43 44 45 41 H 0.000000 42 H 6.298056 0.000000 43 H 10.514401 7.608545 0.000000 44 H 6.017433 4.168873 9.314203 0.000000 45 H 11.728200 9.252803 2.265619 10.153017 0.000000 46 H 8.604917 7.987123 4.797471 7.443747 4.296333 47 H 13.307328 11.137142 4.705584 11.319330 2.449948 48 H 10.672570 10.130810 6.341534 8.984628 4.953661 46 47 48 46 H 0.000000 47 H 4.953884 0.000000 48 H 2.474039 4.301023 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): 0.2705300 0.0618179 0.0587689 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 3074.8481220003 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 : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.02D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 5.95D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-23580.chk" B after Tr= -0.000019 0.000015 0.000005 Rot= 1.000000 -0.000019 0.000007 0.000008 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42570867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 965. Iteration 1 A*A^-1 deviation from orthogonality is 4.04D-15 for 1642 725. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 965. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3421 682. Error on total polarization charges = 0.01314 SCF Done: E(RB3LYP) = -1795.81569931 A.U. after 10 cycles NFock= 10 Conv=0.59D-08 -V/T= 2.0034 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000009575 -0.000017769 0.000030022 2 9 0.000007112 0.000007301 0.000000807 3 9 0.000037378 0.000003520 0.000006464 4 8 0.000010987 -0.000052704 0.000004532 5 7 0.000038466 -0.000021173 -0.000028435 6 7 -0.000001123 -0.000003041 -0.000021610 7 7 -0.000049979 -0.000042215 0.000000512 8 7 -0.000047422 0.000018942 0.000002502 9 7 0.000012185 -0.000018325 -0.000046645 10 6 0.000016675 0.000029324 -0.000036439 11 6 -0.000003359 -0.000019469 0.000007087 12 6 0.000010564 0.000003774 0.000028200 13 6 0.000003475 -0.000004390 0.000032328 14 6 0.000000713 0.000014625 0.000001930 15 6 0.000007057 0.000019686 -0.000019153 16 6 -0.000003067 0.000001433 -0.000011102 17 6 -0.000007651 -0.000007184 -0.000008163 18 6 -0.000003067 -0.000004742 -0.000001093 19 6 0.000028529 0.000000991 0.000008636 20 6 0.000030766 0.000009117 0.000000261 21 6 -0.000001620 0.000049496 -0.000035757 22 6 -0.000006398 0.000004727 -0.000006988 23 6 -0.000069083 -0.000007724 -0.000011011 24 6 -0.000010696 0.000005273 0.000000748 25 6 0.000024597 0.000013637 0.000066913 26 6 -0.000003568 0.000000809 0.000011873 27 6 0.000001875 -0.000003230 -0.000005384 28 6 0.000029080 -0.000002388 0.000004166 29 6 -0.000010138 -0.000002803 -0.000007859 30 6 -0.000007567 -0.000016688 -0.000038381 31 6 -0.000011916 0.000040037 0.000090289 32 1 -0.000004452 0.000007379 -0.000008396 33 1 -0.000001693 -0.000011435 0.000005421 34 1 -0.000006940 -0.000000126 0.000003423 35 1 0.000001095 0.000000778 -0.000005941 36 1 0.000001139 0.000003528 0.000003457 37 1 0.000000199 0.000002738 0.000003947 38 1 -0.000010515 0.000007005 -0.000000926 39 1 -0.000002353 -0.000002429 -0.000002801 40 1 -0.000002403 -0.000000930 0.000000526 41 1 -0.000002722 -0.000000163 -0.000001911 42 1 0.000004687 -0.000004823 -0.000011120 43 1 -0.000007445 -0.000002841 -0.000000491 44 1 -0.000000894 -0.000005118 0.000005581 45 1 0.000004406 0.000007429 -0.000010798 46 1 -0.000001580 0.000001454 0.000002007 47 1 -0.000002098 0.000000126 -0.000003817 48 1 -0.000000811 -0.000001419 0.000002590 ------------------------------------------------------------------- Cartesian Forces: Max 0.000090289 RMS 0.000019555 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000065085 RMS 0.000013033 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= -1.99D-07 DEPred=-2.38D-07 R= 8.37D-01 Trust test= 8.37D-01 RLast= 7.80D-03 DXMaxT set to 2.90D-01 ITU= 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00233 0.00278 0.00394 0.00653 0.00738 Eigenvalues --- 0.00884 0.01082 0.01183 0.01472 0.01476 Eigenvalues --- 0.01612 0.01658 0.01703 0.01752 0.01927 Eigenvalues --- 0.02041 0.02049 0.02098 0.02114 0.02119 Eigenvalues --- 0.02142 0.02150 0.02156 0.02158 0.02167 Eigenvalues --- 0.02186 0.02195 0.02227 0.02239 0.02280 Eigenvalues --- 0.02284 0.02294 0.02347 0.02458 0.02465 Eigenvalues --- 0.02574 0.02866 0.03626 0.03844 0.04747 Eigenvalues --- 0.04920 0.05214 0.05503 0.05588 0.05638 Eigenvalues --- 0.05866 0.06625 0.07890 0.09426 0.12879 Eigenvalues --- 0.14744 0.15958 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16004 Eigenvalues --- 0.16013 0.16017 0.16029 0.16136 0.17065 Eigenvalues --- 0.17638 0.19129 0.19267 0.21857 0.22146 Eigenvalues --- 0.22510 0.22735 0.23051 0.23649 0.24018 Eigenvalues --- 0.24114 0.24455 0.24687 0.24931 0.24955 Eigenvalues --- 0.25000 0.25006 0.25026 0.25054 0.25631 Eigenvalues --- 0.26033 0.26915 0.27848 0.28557 0.28748 Eigenvalues --- 0.30920 0.31178 0.32038 0.33065 0.34568 Eigenvalues --- 0.34678 0.34752 0.34790 0.34997 0.35205 Eigenvalues --- 0.35240 0.35608 0.35630 0.35636 0.35731 Eigenvalues --- 0.35764 0.35795 0.35819 0.36091 0.36231 Eigenvalues --- 0.36386 0.38292 0.41041 0.41418 0.41994 Eigenvalues --- 0.42661 0.43151 0.43384 0.45011 0.45245 Eigenvalues --- 0.46176 0.46410 0.46579 0.46970 0.47400 Eigenvalues --- 0.47629 0.47951 0.48120 0.48619 0.50630 Eigenvalues --- 0.51616 0.52693 0.52873 0.54326 0.60232 Eigenvalues --- 0.62216 0.65595 1.30479 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 1 RFO step: Lambda=-4.98783002D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.81720 0.78109 -0.34431 -0.16547 -0.06492 RFO-DIIS coefs: 0.01258 -0.01500 -0.02118 Iteration 1 RMS(Cart)= 0.00097895 RMS(Int)= 0.00000032 Iteration 2 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33457 0.00002 -0.00023 0.00019 -0.00004 3.33454 R2 3.25654 -0.00001 0.00000 0.00003 0.00003 3.25658 R3 2.58188 0.00000 -0.00006 0.00005 -0.00001 2.58187 R4 2.55903 -0.00004 0.00022 -0.00024 -0.00002 2.55901 R5 2.67705 -0.00002 0.00016 -0.00016 0.00001 2.67705 R6 1.84127 0.00001 0.00004 -0.00001 0.00002 1.84129 R7 2.57125 -0.00004 0.00014 -0.00015 -0.00001 2.57124 R8 2.75666 0.00002 0.00016 -0.00013 0.00003 2.75669 R9 2.54524 0.00003 -0.00017 0.00018 0.00001 2.54526 R10 2.44878 -0.00000 0.00006 -0.00006 -0.00000 2.44877 R11 2.61238 -0.00000 -0.00004 0.00002 -0.00003 2.61235 R12 2.50257 0.00002 -0.00001 0.00003 0.00002 2.50259 R13 2.50265 -0.00001 0.00016 -0.00019 -0.00002 2.50263 R14 2.56523 -0.00002 -0.00003 -0.00001 -0.00004 2.56519 R15 2.18539 0.00002 -0.00002 0.00001 -0.00001 2.18538 R16 2.97272 -0.00001 -0.00005 0.00004 -0.00000 2.97272 R17 2.93631 0.00002 -0.00001 0.00002 0.00001 2.93632 R18 2.91748 -0.00002 -0.00016 0.00016 0.00001 2.91748 R19 2.90841 -0.00002 -0.00002 0.00002 -0.00000 2.90841 R20 2.85696 -0.00001 0.00006 -0.00005 0.00001 2.85697 R21 2.06306 -0.00001 0.00004 -0.00004 0.00001 2.06306 R22 2.06055 -0.00000 -0.00000 0.00000 0.00000 2.06055 R23 2.05570 0.00001 0.00004 -0.00004 0.00000 2.05570 R24 2.63660 -0.00002 0.00002 0.00001 0.00003 2.63662 R25 2.64395 0.00001 -0.00010 0.00007 -0.00003 2.64393 R26 2.05785 0.00000 -0.00003 0.00002 -0.00001 2.05784 R27 2.06259 -0.00000 0.00003 -0.00004 -0.00000 2.06259 R28 2.06364 -0.00000 0.00002 -0.00002 -0.00000 2.06364 R29 2.61721 -0.00001 0.00003 -0.00005 -0.00002 2.61719 R30 2.63195 -0.00001 0.00009 -0.00007 0.00001 2.63196 R31 2.04349 0.00000 0.00001 -0.00001 0.00000 2.04350 R32 2.59397 0.00000 0.00003 -0.00002 0.00001 2.59398 R33 2.78580 -0.00000 -0.00001 0.00003 0.00002 2.78582 R34 2.61742 0.00002 -0.00005 0.00007 0.00003 2.61744 R35 2.04413 0.00000 -0.00002 0.00002 0.00000 2.04413 R36 2.61559 0.00002 -0.00007 0.00006 -0.00002 2.61558 R37 2.04514 0.00000 -0.00003 0.00003 0.00000 2.04514 R38 2.03910 -0.00001 0.00003 -0.00004 -0.00000 2.03910 R39 2.03736 -0.00000 -0.00000 0.00000 -0.00000 2.03736 R40 2.65481 0.00001 -0.00001 0.00001 -0.00000 2.65481 R41 2.65337 -0.00000 -0.00008 0.00009 0.00001 2.65338 R42 2.03937 -0.00001 0.00004 -0.00004 -0.00000 2.03937 R43 2.61876 0.00001 0.00000 -0.00002 -0.00002 2.61874 R44 2.04638 -0.00001 0.00002 -0.00002 0.00000 2.04639 R45 2.62179 -0.00000 0.00005 -0.00006 -0.00001 2.62178 R46 2.04405 -0.00000 0.00002 -0.00003 -0.00001 2.04404 R47 2.65304 -0.00000 -0.00003 0.00004 0.00001 2.65305 R48 2.04626 -0.00000 0.00000 0.00001 0.00001 2.04627 R49 2.65007 0.00001 -0.00004 0.00003 -0.00001 2.65006 R50 2.04647 -0.00000 -0.00001 0.00001 0.00001 2.04648 R51 2.70041 -0.00001 0.00005 -0.00005 -0.00000 2.70041 A1 1.55741 -0.00001 0.00008 -0.00008 -0.00000 1.55741 A2 1.89160 -0.00001 -0.00001 -0.00010 -0.00011 1.89149 A3 2.10412 0.00004 0.00020 -0.00010 0.00010 2.10422 A4 1.90482 -0.00003 -0.00010 0.00008 -0.00002 1.90480 A5 2.27425 -0.00001 -0.00010 0.00002 -0.00008 2.27417 A6 1.96730 -0.00001 0.00002 -0.00001 0.00001 1.96731 A7 1.79676 0.00000 0.00029 -0.00029 -0.00001 1.79675 A8 1.79782 -0.00005 0.00027 -0.00029 -0.00002 1.79780 A9 1.87078 -0.00002 0.00010 -0.00015 -0.00006 1.87072 A10 1.90270 0.00003 0.00008 -0.00008 0.00000 1.90270 A11 1.92621 0.00000 -0.00008 0.00014 0.00006 1.92627 A12 1.92223 0.00000 0.00019 -0.00015 0.00004 1.92228 A13 1.90634 0.00001 -0.00009 0.00002 -0.00007 1.90628 A14 1.93455 -0.00002 -0.00018 0.00020 0.00002 1.93457 A15 1.94746 -0.00001 -0.00002 -0.00001 -0.00003 1.94743 A16 1.98080 0.00000 0.00017 -0.00017 -0.00000 1.98079 A17 1.85429 -0.00000 0.00007 -0.00007 -0.00000 1.85429 A18 1.92097 -0.00000 0.00007 -0.00007 -0.00000 1.92096 A19 1.89138 0.00000 -0.00018 0.00021 0.00003 1.89141 A20 1.86376 0.00001 -0.00014 0.00015 0.00002 1.86378 A21 1.96139 0.00004 0.00012 -0.00010 0.00002 1.96141 A22 1.88730 0.00000 0.00005 0.00004 0.00009 1.88739 A23 1.87266 -0.00002 -0.00012 0.00002 -0.00010 1.87256 A24 1.89394 -0.00001 0.00006 -0.00007 -0.00001 1.89392 A25 1.94427 -0.00001 -0.00011 0.00009 -0.00002 1.94425 A26 1.90284 0.00000 0.00000 0.00002 0.00002 1.90286 A27 2.15282 -0.00001 -0.00020 0.00014 -0.00006 2.15276 A28 2.10793 0.00000 0.00011 -0.00008 0.00003 2.10796 A29 2.02237 0.00001 0.00009 -0.00006 0.00002 2.02239 A30 1.92996 0.00001 -0.00005 0.00002 -0.00003 1.92994 A31 1.93302 -0.00001 -0.00001 -0.00000 -0.00001 1.93301 A32 1.91503 -0.00001 0.00006 -0.00007 -0.00001 1.91502 A33 1.90034 0.00000 -0.00001 0.00003 0.00001 1.90035 A34 1.89575 0.00000 -0.00000 0.00003 0.00003 1.89577 A35 1.88886 0.00001 0.00001 -0.00001 0.00001 1.88886 A36 1.97683 0.00001 -0.00002 0.00003 0.00001 1.97683 A37 2.10226 0.00000 0.00001 0.00007 0.00007 2.10234 A38 2.20352 -0.00001 0.00001 -0.00009 -0.00008 2.20344 A39 2.08471 -0.00001 -0.00006 0.00005 -0.00001 2.08471 A40 2.03253 0.00001 0.00011 -0.00008 0.00003 2.03256 A41 2.16594 0.00000 -0.00005 0.00003 -0.00002 2.16591 A42 2.13566 -0.00000 -0.00004 0.00003 -0.00001 2.13565 A43 2.06135 0.00000 0.00006 -0.00008 -0.00001 2.06133 A44 2.08614 -0.00000 -0.00002 0.00004 0.00002 2.08616 A45 1.99615 0.00000 -0.00000 -0.00000 -0.00000 1.99615 A46 2.08012 -0.00001 -0.00004 0.00004 -0.00001 2.08012 A47 2.20690 0.00000 0.00005 -0.00004 0.00001 2.20691 A48 2.04365 0.00000 -0.00006 0.00007 0.00000 2.04366 A49 2.11361 -0.00000 0.00002 0.00001 0.00002 2.11363 A50 2.12592 -0.00000 0.00005 -0.00007 -0.00003 2.12590 A51 2.06547 0.00000 -0.00006 0.00006 -0.00000 2.06547 A52 2.11969 0.00000 -0.00003 0.00004 0.00002 2.11970 A53 2.09802 -0.00000 0.00009 -0.00010 -0.00001 2.09801 A54 1.92714 0.00005 -0.00009 0.00012 0.00003 1.92717 A55 2.14733 -0.00003 0.00008 -0.00009 -0.00001 2.14733 A56 2.20870 -0.00002 0.00001 -0.00003 -0.00002 2.20868 A57 1.92704 0.00001 -0.00007 0.00006 -0.00001 1.92702 A58 2.10303 -0.00001 0.00004 -0.00003 0.00001 2.10304 A59 2.25311 0.00000 0.00004 -0.00004 0.00000 2.25312 A60 2.06641 0.00001 -0.00009 0.00008 -0.00001 2.06640 A61 2.08351 0.00000 -0.00004 0.00004 0.00001 2.08351 A62 2.13327 -0.00001 0.00013 -0.00012 0.00001 2.13328 A63 2.12319 0.00001 0.00006 -0.00006 -0.00000 2.12319 A64 2.09180 -0.00001 -0.00002 0.00002 -0.00001 2.09179 A65 2.06819 -0.00000 -0.00004 0.00005 0.00001 2.06820 A66 1.99822 0.00003 -0.00036 0.00039 0.00002 1.99824 A67 2.12646 -0.00002 0.00021 -0.00023 -0.00002 2.12644 A68 2.15850 -0.00002 0.00016 -0.00016 -0.00000 2.15849 A69 2.11225 0.00000 0.00001 -0.00001 -0.00000 2.11225 A70 2.10041 0.00000 -0.00002 0.00002 0.00001 2.10041 A71 2.07050 -0.00001 0.00000 -0.00001 -0.00001 2.07050 A72 2.11071 -0.00000 0.00001 -0.00003 -0.00002 2.11069 A73 2.07676 -0.00000 0.00000 -0.00002 -0.00002 2.07674 A74 2.09571 0.00000 -0.00002 0.00005 0.00004 2.09575 A75 2.09353 -0.00001 0.00005 -0.00005 0.00000 2.09353 A76 2.09845 0.00001 -0.00001 0.00002 0.00001 2.09846 A77 2.09120 0.00000 -0.00004 0.00003 -0.00001 2.09119 A78 2.09471 -0.00000 0.00004 -0.00003 0.00001 2.09473 A79 2.09771 -0.00000 -0.00002 0.00001 -0.00001 2.09770 A80 2.09076 0.00000 -0.00002 0.00002 -0.00001 2.09075 A81 2.08697 0.00001 -0.00008 0.00007 -0.00000 2.08696 A82 2.09678 -0.00002 0.00004 -0.00006 -0.00002 2.09676 A83 2.09944 0.00001 0.00004 -0.00001 0.00003 2.09947 A84 3.13975 0.00007 0.00028 0.00110 0.00138 3.14113 A85 3.14011 0.00006 0.00051 0.00067 0.00118 3.14130 D1 0.00870 0.00001 0.00013 -0.00001 0.00012 0.00882 D2 3.11606 0.00000 -0.00010 0.00019 0.00009 3.11616 D3 -0.00616 -0.00001 0.00003 -0.00013 -0.00010 -0.00626 D4 3.13212 -0.00000 0.00005 -0.00001 0.00003 3.13215 D5 -2.75733 -0.00001 -0.00154 0.00042 -0.00112 -2.75846 D6 -0.67703 -0.00000 -0.00122 0.00011 -0.00110 -0.67813 D7 1.45159 -0.00000 -0.00144 0.00040 -0.00104 1.45055 D8 3.13803 0.00002 0.00063 0.00004 0.00067 3.13870 D9 -0.00250 0.00002 0.00039 -0.00021 0.00018 -0.00232 D10 -1.01441 -0.00000 0.00065 -0.00003 0.00062 -1.01379 D11 1.07562 0.00001 0.00083 -0.00015 0.00067 1.07629 D12 3.12581 -0.00000 0.00079 -0.00010 0.00069 3.12650 D13 2.12586 -0.00000 0.00095 0.00028 0.00123 2.12709 D14 -2.06730 0.00001 0.00113 0.00016 0.00129 -2.06601 D15 -0.01711 0.00000 0.00110 0.00021 0.00131 -0.01580 D16 -0.00136 -0.00001 -0.00030 0.00028 -0.00001 -0.00137 D17 -3.13760 -0.00001 -0.00020 0.00004 -0.00016 -3.13776 D18 3.14144 -0.00001 -0.00057 -0.00000 -0.00057 3.14087 D19 0.00520 -0.00001 -0.00048 -0.00024 -0.00072 0.00448 D20 -0.00869 -0.00001 -0.00025 0.00014 -0.00011 -0.00880 D21 -3.11369 -0.00000 -0.00001 -0.00007 -0.00008 -3.11377 D22 0.00386 0.00000 0.00028 -0.00025 0.00003 0.00388 D23 -3.13452 0.00000 0.00001 0.00000 0.00001 -3.13451 D24 0.00564 -0.00003 -0.00037 0.00008 -0.00029 0.00535 D25 -3.14024 -0.00000 -0.00007 0.00011 0.00004 -3.14020 D26 0.00448 -0.00001 0.00006 -0.00022 -0.00015 0.00433 D27 3.14049 -0.00001 -0.00004 0.00003 -0.00000 3.14049 D28 -0.00646 0.00002 0.00020 0.00008 0.00028 -0.00618 D29 3.13951 -0.00000 -0.00011 0.00006 -0.00005 3.13945 D30 -0.90125 0.00001 -0.00024 0.00001 -0.00023 -0.90148 D31 1.28115 0.00001 -0.00003 -0.00023 -0.00026 1.28089 D32 -2.95931 0.00001 -0.00006 -0.00018 -0.00024 -2.95955 D33 -2.96894 -0.00002 -0.00049 0.00028 -0.00022 -2.96916 D34 -0.78654 -0.00002 -0.00028 0.00003 -0.00025 -0.78679 D35 1.25619 -0.00001 -0.00031 0.00008 -0.00023 1.25596 D36 1.18580 0.00000 -0.00033 0.00011 -0.00022 1.18558 D37 -2.91498 -0.00000 -0.00012 -0.00014 -0.00026 -2.91524 D38 -0.87225 0.00001 -0.00015 -0.00009 -0.00024 -0.87249 D39 1.14767 0.00002 0.00016 0.00020 0.00035 1.14803 D40 -0.93849 0.00000 -0.00002 0.00026 0.00024 -0.93825 D41 -3.03341 0.00001 0.00001 0.00022 0.00023 -3.03317 D42 -3.08753 0.00001 0.00043 -0.00012 0.00031 -3.08722 D43 1.10949 -0.00001 0.00025 -0.00006 0.00020 1.10969 D44 -0.98543 0.00000 0.00028 -0.00009 0.00019 -0.98524 D45 -0.97589 0.00001 0.00032 -0.00006 0.00027 -0.97562 D46 -3.06205 -0.00001 0.00015 0.00001 0.00015 -3.06190 D47 1.12622 -0.00000 0.00018 -0.00003 0.00015 1.12636 D48 -3.09500 -0.00001 0.00030 -0.00005 0.00025 -3.09475 D49 0.05904 -0.00001 0.00022 0.00008 0.00029 0.05933 D50 1.13572 0.00001 0.00028 0.00004 0.00032 1.13604 D51 -1.99343 0.00001 0.00020 0.00016 0.00037 -1.99306 D52 -0.98529 0.00002 0.00022 0.00008 0.00030 -0.98499 D53 2.16875 0.00002 0.00014 0.00020 0.00035 2.16909 D54 1.12799 0.00000 0.00029 -0.00014 0.00015 1.12813 D55 -0.98024 -0.00000 0.00034 -0.00019 0.00015 -0.98008 D56 -3.06441 0.00000 0.00030 -0.00014 0.00016 -3.06425 D57 -1.08734 0.00000 0.00003 0.00015 0.00018 -1.08716 D58 3.08763 0.00000 0.00008 0.00010 0.00018 3.08781 D59 1.00345 0.00000 0.00003 0.00015 0.00019 1.00364 D60 -3.11956 -0.00000 0.00025 -0.00011 0.00014 -3.11942 D61 1.05540 -0.00000 0.00031 -0.00016 0.00015 1.05555 D62 -1.02877 -0.00000 0.00026 -0.00011 0.00015 -1.02861 D63 1.92229 0.00001 -0.00033 0.00002 -0.00031 1.92198 D64 -1.25830 0.00000 -0.00060 0.00025 -0.00035 -1.25864 D65 -2.16434 -0.00000 -0.00017 -0.00019 -0.00036 -2.16470 D66 0.93826 -0.00001 -0.00043 0.00004 -0.00039 0.93786 D67 -0.11490 0.00000 -0.00042 0.00010 -0.00032 -0.11522 D68 2.98770 -0.00000 -0.00069 0.00033 -0.00035 2.98735 D69 0.00962 0.00000 -0.00004 0.00004 -0.00000 0.00962 D70 -3.13329 0.00000 -0.00012 0.00014 0.00002 -3.13327 D71 3.13934 0.00000 0.00003 -0.00008 -0.00005 3.13929 D72 -0.00358 0.00000 -0.00004 0.00002 -0.00003 -0.00361 D73 3.13326 -0.00000 0.00005 -0.00006 -0.00002 3.13324 D74 0.00119 0.00000 0.00009 -0.00012 -0.00002 0.00117 D75 0.00321 0.00000 -0.00003 0.00005 0.00003 0.00324 D76 -3.12885 0.00000 0.00002 -0.00000 0.00002 -3.12883 D77 -3.14112 -0.00000 -0.00000 0.00003 0.00002 -3.14110 D78 0.00120 -0.00000 -0.00003 0.00005 0.00002 0.00123 D79 0.00176 -0.00000 0.00007 -0.00007 0.00000 0.00176 D80 -3.13910 0.00000 0.00004 -0.00004 -0.00000 -3.13910 D81 -0.00113 -0.00000 0.00006 -0.00006 -0.00001 -0.00114 D82 -3.14082 0.00000 -0.00001 0.00000 -0.00001 -3.14083 D83 3.13080 -0.00000 0.00001 -0.00001 0.00000 3.13080 D84 -0.00889 -0.00000 -0.00006 0.00006 0.00000 -0.00889 D85 0.00283 0.00000 -0.00017 0.00024 0.00007 0.00290 D86 -3.13508 -0.00000 -0.00019 0.00011 -0.00008 -3.13516 D87 3.14093 0.00000 0.00012 -0.00004 0.00009 3.14102 D88 0.00302 -0.00000 0.00010 -0.00016 -0.00006 0.00295 D89 -3.02583 -0.00001 -0.00029 -0.00047 -0.00076 -3.02659 D90 0.11691 -0.00001 -0.00028 -0.00049 -0.00076 0.11615 D91 0.11941 -0.00000 -0.00059 -0.00019 -0.00078 0.11863 D92 -3.02104 -0.00001 -0.00058 -0.00020 -0.00078 -3.02182 D93 -3.14149 -0.00000 0.00009 -0.00010 -0.00001 -3.14150 D94 0.00060 0.00000 -0.00003 0.00005 0.00002 0.00062 D95 -0.00064 -0.00000 0.00012 -0.00013 -0.00001 -0.00064 D96 3.14145 -0.00000 -0.00000 0.00003 0.00002 3.14148 D97 3.14121 0.00000 -0.00015 0.00016 0.00001 3.14122 D98 -0.00088 0.00000 -0.00003 0.00001 -0.00002 -0.00090 D99 -0.00226 0.00000 -0.00009 0.00010 0.00001 -0.00225 D100 3.13883 -0.00000 0.00004 -0.00006 -0.00002 3.13881 D101 -3.13563 -0.00000 -0.00004 -0.00002 -0.00005 -3.13568 D102 0.01408 -0.00000 -0.00004 -0.00005 -0.00009 0.01398 D103 0.00483 0.00000 -0.00005 -0.00000 -0.00005 0.00478 D104 -3.12864 -0.00000 -0.00005 -0.00004 -0.00009 -3.12874 D105 3.13649 0.00000 0.00004 0.00001 0.00004 3.13654 D106 -0.00408 0.00000 0.00003 0.00001 0.00004 -0.00404 D107 -0.00399 -0.00000 0.00005 -0.00000 0.00004 -0.00395 D108 3.13862 0.00000 0.00004 0.00000 0.00004 3.13866 D109 -0.00251 0.00000 0.00002 0.00003 0.00005 -0.00246 D110 -3.13989 -0.00000 0.00000 -0.00001 -0.00001 -3.13991 D111 3.13110 0.00000 0.00003 0.00006 0.00009 3.13119 D112 -0.00628 0.00000 0.00001 0.00002 0.00003 -0.00625 D113 0.00085 -0.00000 -0.00002 -0.00001 -0.00003 0.00082 D114 -3.13987 0.00000 -0.00002 0.00002 0.00000 -3.13987 D115 3.14140 -0.00000 -0.00001 -0.00002 -0.00003 3.14138 D116 0.00068 0.00000 -0.00001 0.00001 0.00000 0.00069 D117 -0.00074 -0.00000 0.00001 -0.00004 -0.00003 -0.00077 D118 -3.14140 -0.00000 -0.00001 -0.00005 -0.00006 -3.14146 D119 3.13667 -0.00000 0.00003 -0.00000 0.00003 3.13669 D120 -0.00400 -0.00000 0.00000 -0.00001 -0.00001 -0.00400 D121 0.00156 0.00000 -0.00001 0.00003 0.00002 0.00158 D122 -3.14097 0.00000 0.00001 0.00004 0.00006 -3.14091 D123 -3.14090 0.00000 -0.00001 0.00000 -0.00001 -3.14091 D124 -0.00024 0.00000 0.00002 0.00001 0.00003 -0.00021 Item Value Threshold Converged? Maximum Force 0.000065 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.004933 0.001800 NO RMS Displacement 0.000979 0.001200 YES Predicted change in Energy=-2.056936D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.738711 -1.715631 2.556879 2 9 0 -3.573728 -1.106244 1.766230 3 9 0 -7.065516 -1.199625 -1.366045 4 8 0 -0.922018 0.282197 -1.321687 5 7 0 -2.124747 2.080153 0.693516 6 7 0 1.557503 -1.018757 0.223839 7 7 0 -1.815112 2.803163 -0.416765 8 7 0 -3.440921 3.834025 0.758376 9 7 0 8.698278 0.941866 -1.607615 10 6 0 -1.584797 -0.207319 -0.169317 11 6 0 -0.889316 -1.561594 0.226751 12 6 0 -1.433675 0.827733 0.979696 13 6 0 -3.074186 -0.472014 -0.477827 14 6 0 -0.803329 -2.525058 -0.970357 15 6 0 0.478373 -1.378568 0.844487 16 6 0 -3.990241 -0.907413 0.480280 17 6 0 -3.579919 -0.295619 -1.770350 18 6 0 2.661229 -0.972688 1.054911 19 6 0 -5.326880 -1.158654 0.218788 20 6 0 -4.914962 -0.534077 -2.087547 21 6 0 -3.096796 2.714592 1.376689 22 6 0 2.403583 -1.317399 2.358379 23 6 0 -5.763207 -0.961905 -1.080976 24 6 0 3.965035 -0.570530 0.496698 25 6 0 -2.633688 3.840811 -0.332940 26 6 0 5.144405 -0.636171 1.257236 27 6 0 4.045873 -0.106947 -0.826205 28 6 0 6.362174 -0.248212 0.721594 29 6 0 5.260189 0.282969 -1.372324 30 6 0 6.429811 0.216350 -0.601521 31 6 0 7.683496 0.617271 -1.157901 32 1 0 -1.521879 -2.017714 0.990742 33 1 0 -0.373669 1.047188 1.110816 34 1 0 -1.834666 0.443641 1.915137 35 1 0 -0.160410 -2.113886 -1.747164 36 1 0 -1.793524 -2.707946 -1.391524 37 1 0 -0.388772 -3.481407 -0.644676 38 1 0 -1.077387 1.242281 -1.380797 39 1 0 -2.898135 0.029519 -2.544187 40 1 0 -5.995865 -1.493116 1.000252 41 1 0 -5.290319 -0.393442 -3.092823 42 1 0 -3.510259 2.336726 2.298970 43 1 0 3.079452 -1.357184 3.197406 44 1 0 -2.642081 4.620955 -1.078560 45 1 0 5.118376 -1.000334 2.276739 46 1 0 3.143106 -0.055764 -1.419823 47 1 0 7.263596 -0.305571 1.318828 48 1 0 5.308414 0.640166 -2.393531 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.426467 0.000000 3 F 8.749946 4.691743 0.000000 4 O 4.668256 4.300530 6.319836 0.000000 5 N 5.106808 3.661064 6.277733 2.956391 0.000000 6 N 2.568877 5.358745 8.770227 3.198305 4.835577 7 N 5.981978 4.810578 6.670096 2.823433 1.360639 8 N 7.176532 5.043775 6.556561 4.825663 2.193761 9 N 9.368031 12.891071 15.910422 9.647125 11.123344 10 C 3.886623 2.917234 5.696938 1.416636 2.503708 11 C 2.846700 3.127843 6.388541 2.407965 3.873820 12 C 3.698036 2.989771 6.428866 2.419869 1.458779 13 C 5.029335 2.384865 4.153199 2.431616 2.964294 14 C 3.933758 4.144521 6.413137 2.831642 5.071744 15 C 1.764561 4.164528 7.863125 3.067824 4.331487 16 C 5.227664 1.366266 3.598836 3.751832 3.528610 17 C 6.276298 3.628298 3.623544 2.756738 3.719200 18 C 2.550283 6.276822 10.026070 4.479131 5.688234 19 C 6.524438 2.338988 2.352919 4.883843 4.579181 20 C 7.411531 4.120423 2.363980 4.146860 4.727982 21 C 5.977528 3.870141 6.212441 4.234081 1.346892 22 C 1.723307 6.010280 10.175904 5.211642 5.900924 23 C 7.488460 3.594612 1.354172 5.004282 5.063727 24 C 3.995593 7.663657 11.204402 5.283650 6.644569 25 C 7.113240 5.455597 6.790758 4.070770 2.100607 26 C 4.718521 8.745621 12.501250 6.655504 7.780538 27 C 4.997044 8.110341 11.178029 5.007682 6.720827 28 C 6.094663 10.027443 13.622271 7.583916 8.800562 29 C 6.314808 9.477263 12.414553 6.182415 7.876221 30 C 6.789452 10.364665 13.590927 7.387311 8.850499 31 C 8.214137 11.757811 14.861957 8.613592 10.088081 32 H 2.766642 2.375340 6.079113 3.316135 4.152627 33 H 3.310839 3.912443 7.480897 2.608250 2.075435 34 H 3.420023 2.334235 6.389700 3.366900 2.062687 35 H 4.414954 5.001002 6.975787 2.549959 5.235026 36 H 4.794454 3.963078 5.483574 3.115341 5.232876 37 H 3.826113 4.647344 7.092658 3.861011 5.977902 38 H 5.249071 4.653070 6.466901 0.974369 2.470175 39 H 6.503312 4.508444 4.501763 2.337389 3.909725 40 H 6.915716 2.569658 2.613360 5.855516 5.277111 41 H 8.367588 5.202420 2.604423 4.761876 5.520496 42 H 5.877232 3.484520 6.211116 4.901962 2.136107 43 H 2.453126 6.809995 11.125209 6.254721 6.720747 44 H 8.049751 6.462322 7.316322 4.673601 3.140631 45 H 4.446526 8.707727 12.718365 7.147022 8.028626 46 H 4.934616 7.508016 10.272647 4.080329 6.064538 47 H 6.789342 10.876067 14.605866 8.621025 9.706888 48 H 7.137123 9.962229 12.552079 6.332083 8.176509 6 7 8 9 10 6 N 0.000000 7 N 5.137312 0.000000 8 N 6.987092 2.255413 0.000000 9 N 7.628168 10.743087 12.701285 0.000000 10 C 3.269105 3.029402 4.542937 10.446577 0.000000 11 C 2.506313 4.508028 5.992163 10.077409 1.573094 12 C 3.595551 2.449065 3.621576 10.457709 1.553835 13 C 4.716333 3.509385 4.494961 11.910768 1.543866 14 C 3.044433 5.451615 7.098123 10.134406 2.573766 15 C 1.295835 4.933325 6.522224 8.886172 2.579979 16 C 5.554783 4.393660 4.781247 12.991445 2.588101 17 C 5.558131 3.814340 4.844351 12.341474 2.559612 18 C 1.382395 6.038254 7.773587 6.870264 4.484781 19 C 6.885806 5.332208 5.364220 14.298706 3.880574 20 C 6.889863 4.851573 5.417786 13.701425 3.856990 21 C 6.076961 2.206136 1.324335 12.295219 3.635085 22 C 2.315449 6.517502 7.953326 7.775383 4.850639 23 C 7.436300 5.495851 5.637126 14.595761 4.342768 24 C 2.464056 6.754725 8.620717 5.396208 5.601440 25 C 6.441388 1.324314 1.357440 11.766144 4.185010 26 C 3.752353 7.941421 9.692231 4.829864 6.892106 27 C 2.850610 6.556488 8.607802 4.832751 5.669746 28 C 4.891458 8.801974 10.619165 3.506976 7.996858 29 C 4.236994 7.571285 9.636348 3.508556 6.967169 30 C 5.093731 8.643175 10.600388 2.585448 8.037427 31 C 6.489498 9.775016 11.737643 1.156455 9.357269 32 H 3.326958 5.030698 6.162757 10.952726 2.151099 33 H 2.963828 2.737647 4.159172 9.471071 2.163183 34 H 4.062746 3.317453 3.925921 11.117595 2.197984 35 H 2.834675 5.355873 7.239968 9.371950 2.855429 36 H 4.085601 5.596690 7.080493 11.110613 2.791145 37 H 3.256831 6.448427 8.049827 10.152196 3.517967 38 H 3.824891 1.977359 4.108466 9.782910 1.956141 39 H 5.349164 3.659504 5.067130 11.669891 2.724143 40 H 7.607970 6.159923 5.913094 15.121110 4.741170 41 H 7.634391 5.427397 6.010282 14.130454 4.723603 42 H 6.422432 3.235166 2.149452 12.894007 4.033857 43 H 3.357524 7.370717 8.684053 7.742420 5.866194 44 H 7.151160 2.103858 2.152148 11.933958 5.025614 45 H 4.110299 8.354328 9.946759 5.628147 7.179456 46 H 2.478532 5.810638 7.951379 5.647165 4.892832 47 H 5.853814 9.751894 11.490737 3.489768 8.973198 48 H 4.865387 7.702648 9.832910 3.492831 7.292580 11 12 13 14 15 11 C 0.000000 12 C 2.563618 0.000000 13 C 2.541116 2.550489 0.000000 14 C 1.539065 3.929536 3.100704 0.000000 15 C 1.511844 2.922665 3.897567 2.500172 0.000000 16 C 3.179302 3.129885 1.395241 3.857140 4.508120 17 C 3.581961 3.664838 1.399105 3.649636 4.947716 18 C 3.693106 4.473858 5.957763 4.302873 2.230218 19 C 4.455827 4.436414 2.455887 4.872745 5.843015 20 C 4.755795 4.835480 2.446121 4.702940 6.196616 21 C 4.947837 2.546333 3.687032 6.182439 5.460680 22 C 3.930223 4.607266 6.226130 4.777364 2.449907 23 C 5.081790 5.118010 2.799039 5.201546 6.545101 24 C 4.961835 5.597722 7.107041 5.358145 3.595927 25 C 5.704566 3.498812 4.337683 6.654383 6.189764 26 C 6.190646 6.744715 8.401347 6.626130 4.742717 27 C 5.251744 5.844686 7.137919 5.420590 4.139479 28 C 7.386065 7.873978 9.514914 7.706565 5.992655 29 C 6.616334 7.115939 8.416171 6.694239 5.526366 30 C 7.577383 8.044155 9.529695 7.744008 6.328847 31 C 8.953090 9.366771 10.834055 9.051828 7.739943 32 H 1.091726 2.846836 2.637336 2.149331 2.104973 33 H 2.802358 1.090396 3.482033 4.156540 2.584801 34 H 2.786629 1.087829 2.846245 4.266486 3.133191 35 H 2.175470 4.208336 3.577296 1.088961 2.768645 36 H 2.179570 4.272377 2.733921 1.091474 3.453767 37 H 2.166936 4.722192 4.036797 1.092029 2.718728 38 H 3.237483 2.422956 2.782331 3.799528 3.773741 39 H 3.774266 3.898659 2.133628 3.659374 4.986645 40 H 5.165253 5.118628 3.429808 5.648951 6.477125 41 H 5.634978 5.740243 3.428647 5.402012 7.053417 42 H 5.134231 2.886129 3.973636 6.453906 5.641640 43 H 4.961623 5.482738 7.222058 5.814651 3.507463 44 H 6.557433 4.481651 5.146448 7.379581 7.030620 45 H 6.372585 6.924848 8.659378 6.923511 4.870732 46 H 4.608597 5.242631 6.302011 4.676941 3.738678 47 H 8.321070 8.777352 10.494065 8.674201 6.885896 48 H 7.079936 7.541194 8.670343 7.028333 6.155432 16 17 18 19 20 16 C 0.000000 17 C 2.368120 0.000000 18 C 6.676564 6.884218 0.000000 19 C 1.384957 2.784488 8.033901 0.000000 20 C 2.754673 1.392773 8.213774 2.424656 0.000000 21 C 3.836758 4.381624 6.845029 4.616931 5.085324 22 C 6.676550 7.341167 1.372675 8.022662 8.598892 23 C 2.363028 2.384517 8.690987 1.385092 1.384103 24 C 7.962423 7.882983 1.474193 9.314656 9.248459 25 C 5.004717 4.480128 7.289174 5.705466 5.236650 26 C 9.171640 9.241000 2.514029 10.535615 10.601361 27 C 8.180879 7.686333 2.491054 9.489289 9.059249 28 C 10.376187 10.249744 3.785890 11.735233 11.625265 29 C 9.508923 8.867960 3.771305 10.802590 10.232928 30 C 10.536157 10.090736 4.284832 11.865215 11.466267 31 C 11.886312 11.316933 5.713814 13.202994 12.685069 32 H 2.754297 3.850295 4.312145 3.976421 4.815605 33 H 4.159042 4.514896 3.646043 5.495066 5.775229 34 H 2.920730 4.144300 4.791560 4.200061 5.144476 35 H 4.591807 3.872942 4.137101 5.609799 5.021695 36 H 3.401637 3.025565 5.370380 4.180672 3.866979 37 H 4.567444 4.647559 4.299392 5.525003 5.590619 38 H 4.070566 2.963031 4.981567 5.136279 4.287415 39 H 3.349318 1.081373 6.698093 3.865823 2.143304 40 H 2.153126 3.866139 8.672895 1.081708 3.409196 41 H 3.836852 2.164249 8.987009 3.399067 1.082244 42 H 3.749993 4.847004 7.112465 4.454767 5.427360 43 H 7.587201 8.375724 2.216536 8.920650 9.618674 44 H 5.900031 5.052802 7.997852 6.503472 5.723495 45 H 9.284547 9.619558 2.744303 10.647235 10.951359 46 H 7.431039 6.736429 2.682772 8.697246 8.099821 47 H 11.301072 11.274970 4.657948 12.667199 12.648038 48 H 9.854886 8.959158 4.636879 11.098173 10.295139 21 22 23 24 25 21 C 0.000000 22 C 6.890198 0.000000 23 C 5.163962 8.868596 0.000000 24 C 7.838103 2.542008 9.863109 0.000000 25 C 2.098969 7.695741 5.780963 7.980688 0.000000 26 C 8.897150 3.031286 11.160168 1.404863 9.114317 27 C 7.989465 3.782049 9.849565 1.404107 7.774616 28 C 9.933754 4.415050 12.279392 2.429144 9.937690 29 C 9.127380 4.963822 11.097291 2.428812 8.720772 30 C 10.045435 5.227228 12.259194 2.810762 9.765033 31 C 11.271095 6.632093 13.539333 4.239754 10.840482 32 H 5.002404 4.215463 4.836901 5.696021 6.108239 33 H 3.204114 3.854972 6.155285 4.671028 3.872525 34 H 2.653322 4.610908 5.136700 6.056157 4.151272 35 H 6.457168 4.905501 5.758663 4.943295 6.601178 36 H 6.226190 5.797508 4.347814 6.426113 6.686755 37 H 7.057600 4.636649 5.951705 5.360185 7.664966 38 H 3.721484 5.714066 5.187026 5.677789 3.205064 39 H 4.756296 7.345580 3.366384 7.530614 4.414238 40 H 5.123584 8.510353 2.160515 10.016200 6.444565 41 H 5.869238 9.474462 2.143433 9.928625 5.709951 42 H 1.079044 6.951955 5.232664 8.220726 3.155566 43 H 7.618426 1.078122 9.831247 2.949052 8.492495 44 H 3.141534 8.516767 6.396074 8.549089 1.079186 45 H 9.060895 2.734465 11.387914 2.164133 9.504821 46 H 7.377786 4.051350 8.958701 2.147931 7.052373 47 H 10.791777 5.071902 13.262256 3.409781 10.857120 48 H 9.442741 5.903453 11.263669 3.409381 8.807222 26 27 28 29 30 26 C 0.000000 27 C 2.414038 0.000000 28 C 1.385780 2.789424 0.000000 29 C 2.787976 1.387387 2.425080 0.000000 30 C 2.415375 2.416228 1.403932 1.402351 0.000000 31 C 3.721691 3.723816 2.455087 2.455636 1.428993 32 H 6.813151 6.160536 8.084669 7.541464 8.411642 33 H 5.770986 4.961495 6.870308 6.204061 7.064681 34 H 7.092690 6.511440 8.312123 7.821137 8.642152 35 H 6.273048 4.750662 7.219391 5.938713 7.083326 36 H 7.709931 6.417425 8.776728 7.661645 8.763494 37 H 6.506050 5.575483 7.608910 6.827208 7.756825 38 H 7.014164 5.326892 7.873289 6.409776 7.616943 39 H 8.920561 7.154672 9.823226 8.245954 9.529923 40 H 11.176136 10.300191 12.423710 11.639689 12.644579 41 H 11.307758 9.611666 12.261788 10.711250 11.997494 42 H 9.210132 8.534248 10.326419 9.727131 10.569476 43 H 2.923722 4.322790 4.258606 5.322420 5.304032 44 H 9.681048 8.194234 10.393553 9.019440 10.095906 45 H 1.082902 3.402450 2.128660 3.870741 3.388887 46 H 3.392450 1.081661 3.871059 2.144537 3.397954 47 H 2.145707 3.872255 1.082839 3.406217 2.157624 48 H 3.870922 2.146788 3.406410 1.082950 2.156027 31 32 33 34 35 31 C 0.000000 32 H 9.813192 0.000000 33 H 8.381516 3.275123 0.000000 34 H 10.003455 2.647756 1.773616 0.000000 35 H 8.326662 3.059245 4.266839 4.770380 0.000000 36 H 10.046170 2.495076 4.730615 4.568172 1.773823 37 H 9.067749 2.470004 4.856969 4.904003 1.771368 38 H 8.785976 4.055779 2.596423 3.474835 3.498418 39 H 10.688225 4.310564 4.557151 4.603046 3.567151 40 H 14.008436 4.504647 6.170450 4.680131 6.479675 41 H 13.156189 5.789206 6.627175 6.141817 5.575544 42 H 11.840887 4.962485 3.593440 2.557090 6.884811 43 H 6.638101 5.145669 4.696691 5.388482 5.959704 44 H 11.074895 7.043351 4.765592 5.202316 7.208592 45 H 4.581837 6.839726 5.976143 7.110599 6.730333 46 H 4.597468 5.605548 4.470833 6.012452 3.905923 47 H 2.676217 8.956766 7.758933 9.148512 8.233236 48 H 2.677372 8.072828 6.688213 8.344270 6.157161 36 37 38 39 40 36 H 0.000000 37 H 1.768997 0.000000 38 H 4.014631 4.830040 0.000000 39 H 3.168992 4.715044 2.477780 0.000000 40 H 4.985587 6.172405 6.110910 4.947464 0.000000 41 H 4.525365 6.289206 4.832745 2.490470 4.296551 42 H 6.481946 7.229066 4.545036 5.399450 4.746851 43 H 6.828523 5.594863 6.707941 8.403593 9.338487 44 H 7.384496 8.421040 3.735646 4.826480 7.276757 45 H 8.009148 6.709626 7.536204 9.410971 11.198153 46 H 5.604033 4.980969 4.415768 6.145572 9.562612 47 H 9.754426 8.514695 8.902573 10.876394 13.316346 48 H 7.915263 7.245950 6.493584 8.230616 11.993973 41 42 43 44 45 41 H 0.000000 42 H 6.300306 0.000000 43 H 10.514221 7.607657 0.000000 44 H 6.017856 4.168830 9.314396 0.000000 45 H 11.727807 9.251476 2.265432 10.152911 0.000000 46 H 8.604395 7.988785 4.797557 7.446915 4.296333 47 H 13.306809 11.136353 4.705529 11.319919 2.449950 48 H 10.671949 10.132466 6.341629 8.988114 4.953663 46 47 48 46 H 0.000000 47 H 4.953893 0.000000 48 H 2.474062 4.301019 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): 0.2704940 0.0618128 0.0587717 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 3074.8272953253 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 : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.02D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 5.95D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-23580.chk" B after Tr= -0.000023 -0.000012 -0.000060 Rot= 1.000000 -0.000008 -0.000004 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= 42616083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2290. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 2361 2277. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2290. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2297 79. Error on total polarization charges = 0.01314 SCF Done: E(RB3LYP) = -1795.81569945 A.U. after 9 cycles NFock= 9 Conv=0.68D-08 -V/T= 2.0034 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000015487 -0.000008396 0.000037099 2 9 0.000004239 0.000003946 0.000003102 3 9 0.000030818 0.000003396 0.000004256 4 8 -0.000008627 -0.000030723 0.000003656 5 7 0.000030399 -0.000017604 -0.000030042 6 7 -0.000001866 0.000003160 -0.000024176 7 7 -0.000022255 -0.000018174 0.000020761 8 7 -0.000032739 0.000031372 0.000019145 9 7 0.000039153 0.000012166 0.000012154 10 6 0.000014013 0.000022699 -0.000035813 11 6 -0.000000651 -0.000018763 0.000014499 12 6 -0.000000668 -0.000005557 0.000020145 13 6 0.000004984 -0.000003480 0.000050068 14 6 -0.000000925 0.000014613 0.000007859 15 6 0.000001971 0.000015120 -0.000033276 16 6 0.000003172 0.000005706 -0.000023385 17 6 -0.000009440 -0.000004348 -0.000011009 18 6 0.000005762 -0.000000305 0.000005046 19 6 0.000019704 0.000001316 0.000001395 20 6 0.000035522 0.000011521 -0.000003736 21 6 -0.000008037 0.000028915 -0.000025058 22 6 -0.000010485 -0.000003290 -0.000011117 23 6 -0.000063301 -0.000012139 0.000001819 24 6 -0.000017001 0.000005445 0.000002838 25 6 0.000007558 -0.000011119 0.000019356 26 6 -0.000008071 -0.000007415 0.000017383 27 6 0.000007054 -0.000011406 0.000007521 28 6 0.000026257 0.000006305 -0.000001034 29 6 -0.000005585 0.000010717 -0.000025212 30 6 0.000018141 -0.000000876 0.000036683 31 6 -0.000061933 -0.000014611 -0.000036678 32 1 -0.000005320 0.000007780 -0.000009623 33 1 -0.000002320 -0.000007164 0.000003172 34 1 -0.000000465 -0.000000879 0.000003688 35 1 0.000002154 -0.000001291 -0.000008762 36 1 0.000002831 0.000001598 0.000002975 37 1 0.000002382 0.000002002 0.000002520 38 1 -0.000000262 -0.000002868 0.000002507 39 1 -0.000005697 -0.000002617 -0.000004993 40 1 -0.000001071 -0.000000798 0.000001462 41 1 -0.000001033 0.000000190 -0.000001972 42 1 0.000007443 -0.000004906 -0.000008729 43 1 -0.000009317 -0.000004175 0.000000323 44 1 0.000000122 -0.000003362 0.000005183 45 1 0.000004101 0.000006940 -0.000013012 46 1 -0.000000793 0.000002266 -0.000001514 47 1 -0.000005074 0.000000467 -0.000003196 48 1 -0.000000331 -0.000001374 0.000005722 ------------------------------------------------------------------- Cartesian Forces: Max 0.000063301 RMS 0.000016446 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000057850 RMS 0.000009955 Search for a local minimum. Step number 9 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 DE= -1.45D-07 DEPred=-2.06D-07 R= 7.06D-01 Trust test= 7.06D-01 RLast= 4.45D-03 DXMaxT set to 2.90D-01 ITU= 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00186 0.00255 0.00393 0.00650 0.00742 Eigenvalues --- 0.00889 0.01078 0.01186 0.01464 0.01478 Eigenvalues --- 0.01613 0.01653 0.01746 0.01772 0.01928 Eigenvalues --- 0.02042 0.02052 0.02112 0.02118 0.02132 Eigenvalues --- 0.02142 0.02155 0.02156 0.02163 0.02186 Eigenvalues --- 0.02195 0.02227 0.02239 0.02280 0.02284 Eigenvalues --- 0.02291 0.02346 0.02430 0.02464 0.02532 Eigenvalues --- 0.02861 0.02949 0.03701 0.04758 0.04928 Eigenvalues --- 0.05102 0.05475 0.05508 0.05639 0.05855 Eigenvalues --- 0.06577 0.07124 0.07955 0.09430 0.12860 Eigenvalues --- 0.14814 0.15964 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16004 0.16010 Eigenvalues --- 0.16015 0.16052 0.16101 0.16134 0.17119 Eigenvalues --- 0.17700 0.19228 0.19393 0.21782 0.22136 Eigenvalues --- 0.22499 0.22737 0.23155 0.23653 0.24098 Eigenvalues --- 0.24166 0.24582 0.24786 0.24952 0.24966 Eigenvalues --- 0.25001 0.25020 0.25144 0.25469 0.25693 Eigenvalues --- 0.26151 0.27004 0.27863 0.28530 0.28687 Eigenvalues --- 0.30806 0.31101 0.32110 0.32736 0.34570 Eigenvalues --- 0.34677 0.34759 0.34789 0.35010 0.35208 Eigenvalues --- 0.35288 0.35621 0.35634 0.35682 0.35752 Eigenvalues --- 0.35782 0.35800 0.35835 0.36100 0.36231 Eigenvalues --- 0.36415 0.38045 0.41121 0.41441 0.41802 Eigenvalues --- 0.42560 0.42808 0.43425 0.45081 0.45479 Eigenvalues --- 0.45981 0.46464 0.46973 0.47041 0.47422 Eigenvalues --- 0.47719 0.48092 0.48236 0.48749 0.50527 Eigenvalues --- 0.51780 0.52472 0.53019 0.54172 0.59225 Eigenvalues --- 0.61266 0.65593 1.30957 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-2.18018630D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.75325 0.24538 0.35504 -0.18530 -0.10525 RFO-DIIS coefs: -0.05031 0.00574 -0.01182 -0.00673 Iteration 1 RMS(Cart)= 0.00060470 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33454 0.00003 -0.00013 0.00017 0.00004 3.33457 R2 3.25658 -0.00002 0.00002 -0.00002 0.00000 3.25658 R3 2.58187 0.00000 -0.00003 0.00003 0.00000 2.58187 R4 2.55901 -0.00003 0.00011 -0.00017 -0.00006 2.55896 R5 2.67705 -0.00002 0.00008 -0.00010 -0.00003 2.67702 R6 1.84129 -0.00000 0.00002 -0.00001 0.00000 1.84130 R7 2.57124 -0.00004 0.00008 -0.00012 -0.00004 2.57119 R8 2.75669 0.00001 0.00008 -0.00007 0.00001 2.75670 R9 2.54526 0.00003 -0.00008 0.00012 0.00004 2.54530 R10 2.44877 0.00000 0.00002 -0.00003 -0.00001 2.44876 R11 2.61235 0.00001 -0.00004 0.00004 -0.00001 2.61234 R12 2.50259 0.00001 -0.00000 0.00002 0.00002 2.50261 R13 2.50263 -0.00000 0.00007 -0.00010 -0.00003 2.50260 R14 2.56519 0.00000 -0.00003 0.00001 -0.00002 2.56517 R15 2.18538 0.00003 -0.00002 0.00002 0.00000 2.18539 R16 2.97272 -0.00001 -0.00003 0.00003 -0.00000 2.97271 R17 2.93632 0.00001 -0.00002 0.00004 0.00002 2.93634 R18 2.91748 -0.00002 -0.00009 0.00008 -0.00001 2.91747 R19 2.90841 -0.00001 -0.00001 -0.00000 -0.00002 2.90840 R20 2.85697 -0.00001 0.00003 -0.00004 -0.00001 2.85696 R21 2.06306 -0.00001 0.00004 -0.00004 -0.00000 2.06306 R22 2.06055 -0.00000 0.00000 -0.00000 0.00000 2.06055 R23 2.05570 0.00000 0.00003 -0.00003 -0.00000 2.05570 R24 2.63662 -0.00003 0.00001 -0.00002 -0.00001 2.63661 R25 2.64393 0.00001 -0.00006 0.00006 0.00000 2.64393 R26 2.05784 0.00001 -0.00002 0.00002 0.00000 2.05784 R27 2.06259 -0.00000 0.00002 -0.00003 -0.00001 2.06258 R28 2.06364 -0.00000 0.00001 -0.00001 -0.00000 2.06363 R29 2.61719 -0.00000 0.00002 -0.00004 -0.00002 2.61717 R30 2.63196 -0.00002 0.00005 -0.00007 -0.00001 2.63195 R31 2.04350 -0.00000 0.00001 -0.00001 0.00000 2.04350 R32 2.59398 0.00000 0.00002 -0.00002 0.00000 2.59398 R33 2.78582 -0.00001 -0.00001 0.00002 0.00001 2.78583 R34 2.61744 0.00001 -0.00003 0.00005 0.00003 2.61747 R35 2.04413 0.00000 -0.00001 0.00002 0.00000 2.04414 R36 2.61558 0.00002 -0.00005 0.00006 0.00001 2.61559 R37 2.04514 0.00000 -0.00002 0.00002 0.00001 2.04515 R38 2.03910 -0.00001 0.00003 -0.00004 -0.00001 2.03909 R39 2.03736 -0.00001 -0.00000 -0.00000 -0.00001 2.03735 R40 2.65481 0.00001 -0.00002 0.00003 0.00001 2.65481 R41 2.65338 -0.00000 -0.00006 0.00007 0.00001 2.65339 R42 2.03937 -0.00001 0.00002 -0.00003 -0.00001 2.03936 R43 2.61874 0.00002 0.00000 0.00000 0.00000 2.61875 R44 2.04639 -0.00001 0.00002 -0.00003 -0.00001 2.04638 R45 2.62178 -0.00000 0.00004 -0.00005 -0.00001 2.62177 R46 2.04404 0.00000 0.00002 -0.00002 -0.00000 2.04404 R47 2.65305 -0.00000 -0.00002 0.00003 0.00001 2.65305 R48 2.04627 -0.00001 0.00000 -0.00000 -0.00000 2.04627 R49 2.65006 0.00001 -0.00003 0.00004 0.00000 2.65006 R50 2.04648 -0.00001 -0.00000 0.00000 -0.00000 2.04648 R51 2.70041 -0.00001 0.00004 -0.00006 -0.00001 2.70039 A1 1.55741 -0.00001 0.00004 -0.00006 -0.00003 1.55738 A2 1.89149 -0.00000 -0.00001 -0.00006 -0.00006 1.89143 A3 2.10422 0.00003 0.00010 -0.00003 0.00007 2.10429 A4 1.90480 -0.00002 -0.00005 0.00001 -0.00004 1.90476 A5 2.27417 -0.00000 -0.00005 0.00002 -0.00003 2.27413 A6 1.96731 -0.00002 0.00002 -0.00003 -0.00001 1.96730 A7 1.79675 0.00001 0.00014 -0.00015 -0.00001 1.79674 A8 1.79780 -0.00004 0.00014 -0.00022 -0.00007 1.79772 A9 1.87072 -0.00001 0.00004 -0.00009 -0.00005 1.87067 A10 1.90270 0.00003 0.00001 0.00007 0.00008 1.90278 A11 1.92627 -0.00000 -0.00003 0.00006 0.00003 1.92630 A12 1.92228 -0.00001 0.00013 -0.00015 -0.00002 1.92226 A13 1.90628 0.00001 -0.00005 -0.00001 -0.00005 1.90622 A14 1.93457 -0.00001 -0.00010 0.00011 0.00001 1.93458 A15 1.94743 0.00000 -0.00003 0.00001 -0.00002 1.94741 A16 1.98079 -0.00000 0.00008 -0.00011 -0.00003 1.98077 A17 1.85429 -0.00000 0.00006 -0.00009 -0.00003 1.85426 A18 1.92096 -0.00000 0.00003 -0.00006 -0.00002 1.92094 A19 1.89141 0.00000 -0.00008 0.00013 0.00005 1.89145 A20 1.86378 0.00001 -0.00008 0.00014 0.00006 1.86384 A21 1.96141 0.00002 0.00005 -0.00003 0.00002 1.96143 A22 1.88739 0.00000 0.00003 0.00004 0.00007 1.88746 A23 1.87256 -0.00001 -0.00006 0.00000 -0.00005 1.87251 A24 1.89392 -0.00001 0.00001 -0.00004 -0.00003 1.89390 A25 1.94425 -0.00000 -0.00006 0.00005 -0.00001 1.94424 A26 1.90286 0.00000 0.00002 -0.00002 -0.00000 1.90286 A27 2.15276 0.00001 -0.00011 0.00011 -0.00000 2.15276 A28 2.10796 -0.00001 0.00006 -0.00007 -0.00001 2.10796 A29 2.02239 0.00000 0.00005 -0.00005 0.00001 2.02240 A30 1.92994 0.00001 -0.00006 0.00007 0.00000 1.92994 A31 1.93301 -0.00000 -0.00000 -0.00001 -0.00001 1.93300 A32 1.91502 -0.00001 0.00005 -0.00007 -0.00002 1.91500 A33 1.90035 -0.00000 -0.00000 0.00001 0.00001 1.90036 A34 1.89577 -0.00000 0.00000 0.00001 0.00001 1.89579 A35 1.88886 0.00000 0.00001 -0.00001 0.00001 1.88887 A36 1.97683 0.00001 -0.00001 0.00003 0.00002 1.97685 A37 2.10234 -0.00001 0.00002 0.00001 0.00003 2.10237 A38 2.20344 -0.00000 -0.00001 -0.00004 -0.00005 2.20339 A39 2.08471 -0.00001 -0.00003 0.00002 -0.00001 2.08470 A40 2.03256 0.00000 0.00006 -0.00005 0.00001 2.03257 A41 2.16591 0.00000 -0.00003 0.00003 -0.00000 2.16591 A42 2.13565 0.00000 -0.00003 0.00003 -0.00000 2.13565 A43 2.06133 0.00001 0.00001 -0.00002 -0.00000 2.06133 A44 2.08616 -0.00001 0.00001 -0.00001 0.00000 2.08616 A45 1.99615 0.00000 -0.00001 0.00001 0.00000 1.99616 A46 2.08012 -0.00001 -0.00005 0.00004 -0.00001 2.08010 A47 2.20691 0.00000 0.00006 -0.00005 0.00001 2.20692 A48 2.04366 0.00000 -0.00003 0.00005 0.00002 2.04367 A49 2.11363 -0.00000 0.00001 -0.00000 0.00001 2.11364 A50 2.12590 -0.00000 0.00002 -0.00005 -0.00003 2.12587 A51 2.06547 0.00000 -0.00003 0.00004 0.00001 2.06548 A52 2.11970 -0.00000 -0.00001 0.00002 0.00001 2.11971 A53 2.09801 -0.00000 0.00004 -0.00006 -0.00002 2.09799 A54 1.92717 0.00003 -0.00005 0.00012 0.00007 1.92723 A55 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-0.00031 -0.00009 1.05547 D62 -1.02861 -0.00000 0.00017 -0.00024 -0.00007 -1.02869 D63 1.92198 0.00000 -0.00022 0.00012 -0.00010 1.92188 D64 -1.25864 0.00000 -0.00027 0.00011 -0.00016 -1.25880 D65 -2.16470 -0.00000 -0.00017 0.00000 -0.00016 -2.16486 D66 0.93786 -0.00000 -0.00022 -0.00001 -0.00022 0.93764 D67 -0.11522 0.00000 -0.00029 0.00020 -0.00009 -0.11531 D68 2.98735 0.00000 -0.00034 0.00019 -0.00015 2.98720 D69 0.00962 0.00000 -0.00001 0.00004 0.00003 0.00966 D70 -3.13327 0.00000 -0.00007 0.00013 0.00006 -3.13322 D71 3.13929 0.00000 0.00004 -0.00009 -0.00005 3.13924 D72 -0.00361 0.00000 -0.00003 -0.00000 -0.00003 -0.00363 D73 3.13324 -0.00000 0.00002 -0.00006 -0.00004 3.13320 D74 0.00117 0.00000 0.00006 -0.00011 -0.00005 0.00112 D75 0.00324 0.00000 -0.00002 0.00006 0.00004 0.00328 D76 -3.12883 0.00000 0.00002 0.00002 0.00003 -3.12880 D77 -3.14110 -0.00000 -0.00001 0.00003 0.00002 -3.14108 D78 0.00123 -0.00000 -0.00003 0.00005 0.00002 0.00125 D79 0.00176 -0.00000 0.00005 -0.00005 -0.00000 0.00176 D80 -3.13910 0.00000 0.00003 -0.00003 -0.00000 -3.13910 D81 -0.00114 -0.00000 0.00004 -0.00007 -0.00003 -0.00117 D82 -3.14083 0.00000 -0.00001 -0.00000 -0.00001 -3.14083 D83 3.13080 -0.00000 0.00000 -0.00002 -0.00002 3.13078 D84 -0.00889 -0.00000 -0.00005 0.00005 0.00000 -0.00889 D85 0.00290 -0.00000 -0.00012 0.00015 0.00003 0.00293 D86 -3.13516 -0.00000 -0.00010 0.00004 -0.00006 -3.13523 D87 3.14102 -0.00000 0.00005 -0.00002 0.00003 3.14105 D88 0.00295 -0.00000 0.00007 -0.00013 -0.00006 0.00289 D89 -3.02659 -0.00000 -0.00012 -0.00044 -0.00056 -3.02715 D90 0.11615 -0.00001 -0.00011 -0.00049 -0.00060 0.11555 D91 0.11863 -0.00000 -0.00030 -0.00026 -0.00056 0.11807 D92 -3.02182 -0.00001 -0.00029 -0.00031 -0.00060 -3.02242 D93 -3.14150 -0.00000 0.00006 -0.00008 -0.00003 -3.14153 D94 0.00062 0.00000 -0.00002 0.00004 0.00002 0.00064 D95 -0.00064 -0.00000 0.00007 -0.00010 -0.00003 -0.00067 D96 3.14148 -0.00000 -0.00001 0.00002 0.00002 3.14149 D97 3.14122 0.00000 -0.00010 0.00014 0.00004 3.14126 D98 -0.00090 0.00000 -0.00002 0.00001 -0.00001 -0.00091 D99 -0.00225 0.00000 -0.00005 0.00007 0.00002 -0.00223 D100 3.13881 -0.00000 0.00003 -0.00005 -0.00003 3.13878 D101 -3.13568 -0.00000 -0.00001 -0.00004 -0.00005 -3.13573 D102 0.01398 -0.00000 -0.00001 -0.00008 -0.00008 0.01390 D103 0.00478 0.00000 -0.00003 0.00001 -0.00001 0.00477 D104 -3.12874 -0.00000 -0.00002 -0.00003 -0.00005 -3.12878 D105 3.13654 0.00000 0.00001 0.00003 0.00004 3.13658 D106 -0.00404 0.00000 0.00000 0.00005 0.00005 -0.00398 D107 -0.00395 -0.00000 0.00003 -0.00002 0.00000 -0.00395 D108 3.13866 -0.00000 0.00001 0.00000 0.00002 3.13868 D109 -0.00246 -0.00000 0.00000 0.00001 0.00001 -0.00245 D110 -3.13991 0.00000 0.00001 -0.00001 -0.00001 -3.13991 D111 3.13119 0.00000 -0.00000 0.00005 0.00005 3.13124 D112 -0.00625 0.00000 0.00000 0.00003 0.00003 -0.00623 D113 0.00082 0.00000 -0.00000 0.00001 0.00000 0.00082 D114 -3.13987 0.00000 -0.00002 0.00002 0.00000 -3.13987 D115 3.14138 0.00000 0.00001 -0.00002 -0.00001 3.14137 D116 0.00069 -0.00000 -0.00000 -0.00001 -0.00001 0.00068 D117 -0.00077 0.00000 0.00002 -0.00002 -0.00000 -0.00077 D118 -3.14146 0.00000 0.00001 -0.00002 -0.00000 -3.14147 D119 3.13669 -0.00000 0.00002 -0.00000 0.00001 3.13671 D120 -0.00400 0.00000 0.00001 0.00000 0.00001 -0.00399 D121 0.00158 -0.00000 -0.00002 0.00002 -0.00000 0.00158 D122 -3.14091 -0.00000 -0.00001 0.00001 -0.00000 -3.14091 D123 -3.14091 0.00000 -0.00001 0.00000 -0.00000 -3.14091 D124 -0.00021 -0.00000 -0.00000 0.00000 -0.00000 -0.00022 Item Value Threshold Converged? Maximum Force 0.000058 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.003090 0.001800 NO RMS Displacement 0.000605 0.001200 YES Predicted change in Energy=-8.445311D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.738679 -1.715413 2.556909 2 9 0 -3.573952 -1.105507 1.766184 3 9 0 -7.065241 -1.199915 -1.366614 4 8 0 -0.921859 0.282358 -1.321608 5 7 0 -2.125068 2.080123 0.693856 6 7 0 1.557501 -1.018775 0.223778 7 7 0 -1.815923 2.803239 -0.416464 8 7 0 -3.441026 3.834192 0.759652 9 7 0 8.698739 0.941044 -1.607206 10 6 0 -1.584754 -0.207167 -0.169329 11 6 0 -0.889311 -1.561469 0.226702 12 6 0 -1.433760 0.827775 0.979813 13 6 0 -3.074097 -0.471921 -0.477975 14 6 0 -0.803237 -2.524822 -0.970478 15 6 0 0.478360 -1.378453 0.844473 16 6 0 -3.990287 -0.907051 0.480117 17 6 0 -3.579619 -0.295957 -1.770639 18 6 0 2.661212 -0.972623 1.054860 19 6 0 -5.326870 -1.158402 0.218488 20 6 0 -4.914602 -0.534525 -2.087973 21 6 0 -3.096746 2.714601 1.377562 22 6 0 2.403546 -1.317178 2.358366 23 6 0 -5.763020 -0.962054 -1.081411 24 6 0 3.965027 -0.570542 0.496601 25 6 0 -2.634233 3.841055 -0.331977 26 6 0 5.144307 -0.635469 1.257347 27 6 0 4.045956 -0.107800 -0.826597 28 6 0 6.362080 -0.247641 0.721615 29 6 0 5.260269 0.281984 -1.372803 30 6 0 6.429798 0.216076 -0.601796 31 6 0 7.683474 0.616863 -1.158276 32 1 0 -1.521941 -2.017607 0.990627 33 1 0 -0.373776 1.047325 1.110941 34 1 0 -1.834689 0.443506 1.915208 35 1 0 -0.160308 -2.113559 -1.747229 36 1 0 -1.793410 -2.707716 -1.391682 37 1 0 -0.388656 -3.481173 -0.644839 38 1 0 -1.077647 1.242364 -1.380928 39 1 0 -2.897707 0.028931 -2.544469 40 1 0 -5.995981 -1.492646 0.999940 41 1 0 -5.289807 -0.394222 -3.093356 42 1 0 -3.509838 2.336595 2.299945 43 1 0 3.079407 -1.356924 3.197397 44 1 0 -2.642857 4.621317 -1.077464 45 1 0 5.118211 -0.998932 2.277090 46 1 0 3.143248 -0.057166 -1.420349 47 1 0 7.263436 -0.304433 1.319001 48 1 0 5.308570 0.638530 -2.394234 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.426739 0.000000 3 F 8.749910 4.691740 0.000000 4 O 4.668123 4.300491 6.319834 0.000000 5 N 5.106673 3.660244 6.277698 2.956648 0.000000 6 N 2.568906 5.358950 8.770053 3.198185 4.835851 7 N 5.982069 4.809668 6.669585 2.823734 1.360617 8 N 7.176224 5.042955 6.557299 4.826321 2.193817 9 N 9.367987 12.891356 15.910520 9.647348 11.124171 10 C 3.886582 2.917213 5.696909 1.416620 2.503742 11 C 2.846737 3.128132 6.388387 2.407908 3.873826 12 C 3.697909 2.989378 6.428905 2.419930 1.458784 13 C 5.029320 2.384855 4.153177 2.431622 2.964249 14 C 3.933841 4.144953 6.412877 2.831541 5.071762 15 C 1.764581 4.164768 7.862996 3.067705 4.331544 16 C 5.227775 1.366267 3.598822 3.751821 3.528163 17 C 6.276163 3.628294 3.623525 2.756768 3.719571 18 C 2.550299 6.277015 10.025920 4.478947 5.688414 19 C 6.524519 2.338991 2.352914 4.883831 4.578815 20 C 7.411411 4.120423 2.363969 4.146880 4.728261 21 C 5.977154 3.869364 6.213123 4.234555 1.346913 22 C 1.723309 6.010488 10.175812 5.211433 5.900898 23 C 7.488458 3.594634 1.354141 5.004308 5.063705 24 C 3.995613 7.663826 11.204217 5.283462 6.644862 25 C 7.113124 5.454706 6.790853 4.071353 2.100587 26 C 4.718549 8.745736 12.501073 6.655207 7.780474 27 C 4.997061 8.110545 11.177792 5.007638 6.721631 28 C 6.094695 10.027552 13.622058 7.583628 8.800622 29 C 6.314825 9.477438 12.414276 6.182339 7.877029 30 C 6.789471 10.364793 13.590660 7.387109 8.850939 31 C 8.214152 11.757919 14.861651 8.613380 10.088559 32 H 2.766760 2.375746 6.078929 3.316077 4.152496 33 H 3.310755 3.912180 7.480914 2.608230 2.075490 34 H 3.419786 2.333814 6.389825 3.366928 2.062652 35 H 4.415009 5.001321 6.975508 2.549811 5.235089 36 H 4.794530 3.963524 5.483273 3.115294 5.232864 37 H 3.826224 4.647896 7.092382 3.860892 5.977897 38 H 5.249195 4.652779 6.466546 0.974372 2.470559 39 H 6.503084 4.508435 4.501749 2.337433 3.910385 40 H 6.915881 2.569675 2.613348 5.855505 5.276583 41 H 8.367418 5.202423 2.604408 4.761914 5.520954 42 H 5.876622 3.483830 6.212202 4.902364 2.136091 43 H 2.453111 6.810197 11.125140 6.254501 6.720683 44 H 8.049696 6.461407 7.316272 4.674185 3.140597 45 H 4.446566 8.707818 12.718234 7.146662 8.028219 46 H 4.934605 7.508248 10.272390 4.080456 6.065725 47 H 6.789385 10.876152 14.605663 8.620684 9.706747 48 H 7.137141 9.962427 12.551776 6.332111 8.177620 6 7 8 9 10 6 N 0.000000 7 N 5.137867 0.000000 8 N 6.987397 2.255455 0.000000 9 N 7.628281 10.744475 12.702213 0.000000 10 C 3.269099 3.029366 4.543274 10.446823 0.000000 11 C 2.506275 4.508098 5.992366 10.077524 1.573091 12 C 3.595689 2.449100 3.621619 10.458156 1.553844 13 C 4.716271 3.509053 4.495438 11.910974 1.543859 14 C 3.044259 5.451669 7.098475 10.134358 2.573739 15 C 1.295830 4.933583 6.522304 8.886249 2.579951 16 C 5.554831 4.392946 4.781131 12.991680 2.588090 17 C 5.557892 3.814371 4.845587 12.341594 2.559602 18 C 1.382391 6.038763 7.773669 6.870258 4.484728 19 C 6.885789 5.331464 5.364258 14.298899 3.880551 20 C 6.889616 4.851435 5.419048 13.701514 3.856974 21 C 6.077115 2.206104 1.324321 12.295845 3.635343 22 C 2.315448 6.517778 7.953082 7.775267 4.850557 23 C 7.436179 5.495376 5.637832 14.595914 4.342770 24 C 2.464047 6.755402 8.620934 5.396195 5.601390 25 C 6.441851 1.324324 1.357430 11.767435 4.185208 26 C 3.752381 7.941735 9.691930 4.829600 6.891960 27 C 2.850539 6.557742 8.608739 4.832992 5.669812 28 C 4.891469 8.802432 10.619025 3.506615 7.996724 29 C 4.236925 7.572568 9.637327 3.508900 6.967206 30 C 5.093693 8.644054 10.600824 2.585444 8.037363 31 C 6.489448 9.775943 11.738150 1.156458 9.357195 32 H 3.326963 5.030594 6.162774 10.952837 2.151077 33 H 2.964060 2.737880 4.159094 9.471543 2.163171 34 H 4.062777 3.317436 3.925860 11.117915 2.197985 35 H 2.834483 5.356015 7.240395 9.371921 2.855372 36 H 4.085443 5.596622 7.080921 11.110585 2.791134 37 H 3.256598 6.448494 8.050101 10.151990 3.517936 38 H 3.825158 1.977769 4.109163 9.783645 1.956086 39 H 5.348809 3.659979 5.068769 11.669960 2.724129 40 H 7.608027 6.159035 5.912761 15.121337 4.741157 41 H 7.634073 5.427465 6.011918 14.130499 4.723594 42 H 6.422374 3.235117 2.149427 12.894290 4.034103 43 H 3.357522 7.370970 8.683682 7.742206 5.866105 44 H 7.151704 2.103842 2.152124 11.935528 5.025789 45 H 4.110370 8.354277 9.945966 5.627739 7.179248 46 H 2.478395 5.812321 7.952845 5.647550 4.893011 47 H 5.853844 9.752139 11.490283 3.489125 8.973018 48 H 4.865302 7.704280 9.834363 3.493447 7.292690 11 12 13 14 15 11 C 0.000000 12 C 2.563609 0.000000 13 C 2.541059 2.550502 0.000000 14 C 1.539057 3.929517 3.100608 0.000000 15 C 1.511840 2.922664 3.897515 2.500140 0.000000 16 C 3.179393 3.129720 1.395236 3.857291 4.508191 17 C 3.581711 3.665034 1.399106 3.649163 4.947505 18 C 3.693074 4.473909 5.957689 4.302758 2.230202 19 C 4.455835 4.436307 2.455871 4.872781 5.843028 20 C 4.755556 4.835642 2.446114 4.702489 6.196411 21 C 4.947932 2.546338 3.687472 6.182640 5.460646 22 C 3.930213 4.607185 6.226063 4.777349 2.449891 23 C 5.081683 5.118068 2.799048 5.201345 6.545017 24 C 4.961792 5.597829 7.106954 5.357973 3.595911 25 C 5.704748 3.498826 4.337805 6.654669 6.189954 26 C 6.190658 6.744560 8.401206 6.626171 4.742736 27 C 5.251614 5.845144 7.137877 5.420090 4.139417 28 C 7.386051 7.873901 9.514765 7.706523 5.992661 29 C 6.616197 7.116370 8.416101 6.693739 5.526302 30 C 7.577297 8.044328 9.529570 7.743723 6.328809 31 C 8.952985 9.366956 10.833910 9.051504 7.739893 32 H 1.091725 2.846769 2.637257 2.149356 2.105014 33 H 2.802403 1.090396 3.482025 4.156558 2.584867 34 H 2.786525 1.087828 2.846307 4.266386 3.133083 35 H 2.175466 4.208312 3.577172 1.088963 2.768610 36 H 2.179551 4.272357 2.733825 1.091470 3.453733 37 H 2.166911 4.722158 4.036712 1.092028 2.718676 38 H 3.237503 2.423180 2.782070 3.799403 3.773891 39 H 3.773913 3.898956 2.133627 3.658676 4.986330 40 H 5.165338 5.118458 3.429798 5.649117 6.477214 41 H 5.634680 5.740477 3.428648 5.401424 7.053153 42 H 5.134238 2.886067 3.974225 6.454047 5.641427 43 H 4.961612 5.482634 7.221995 5.814645 3.507444 44 H 6.557639 4.481658 5.146497 7.379902 7.030866 45 H 6.372665 6.924458 8.659217 6.923770 4.870795 46 H 4.608388 5.243368 6.302022 4.676159 3.738562 47 H 8.321090 8.777139 10.493892 8.674276 6.885924 48 H 7.079762 7.541819 8.670310 7.027665 6.155353 16 17 18 19 20 16 C 0.000000 17 C 2.368119 0.000000 18 C 6.676606 6.883988 0.000000 19 C 1.384947 2.784479 8.033896 0.000000 20 C 2.754673 1.392766 8.213543 2.424655 0.000000 21 C 3.836690 4.382671 6.844986 4.617040 5.086390 22 C 6.676611 7.340970 1.372675 8.022694 8.598708 23 C 2.363044 2.384525 8.690883 1.385105 1.384111 24 C 7.962445 7.882731 1.474197 9.314627 9.248196 25 C 5.004287 4.480890 7.289482 5.705074 5.237299 26 C 9.171623 9.240717 2.514048 10.535570 10.601086 27 C 8.180924 7.686092 2.491047 9.489248 9.058961 28 C 10.376158 10.249441 3.785905 11.735168 11.624958 29 C 9.508938 8.867689 3.771297 10.802519 10.232603 30 C 10.536135 10.090431 4.284829 11.865129 11.465930 31 C 11.886267 11.316603 5.713804 13.202882 12.684698 32 H 2.754395 3.850027 4.312178 3.976420 4.815336 33 H 4.158928 4.515013 3.646160 5.494984 5.775328 34 H 2.920633 4.144522 4.791529 4.200035 5.144694 35 H 4.591893 3.872456 4.136957 5.609789 5.021232 36 H 3.401808 3.025017 5.370268 4.180712 3.866448 37 H 4.567645 4.647071 4.299244 5.525084 5.590131 38 H 4.070252 2.962798 4.981796 5.135923 4.287129 39 H 3.349316 1.081374 6.697750 3.865815 2.143301 40 H 2.153124 3.866132 8.672971 1.081710 3.409191 41 H 3.836855 2.164250 8.986709 3.399067 1.082247 42 H 3.750179 4.848181 7.112173 4.455230 5.428676 43 H 7.587264 8.375540 2.216538 8.920695 9.618507 44 H 5.899533 5.053474 7.998257 6.502966 5.724042 45 H 9.284519 9.619279 2.744337 10.647206 10.951109 46 H 7.431111 6.736220 2.682738 8.697207 8.099540 47 H 11.301025 11.274653 4.657973 12.667131 12.647729 48 H 9.854921 8.958909 4.636870 11.098102 10.294810 21 22 23 24 25 21 C 0.000000 22 C 6.889878 0.000000 23 C 5.164626 8.868539 0.000000 24 C 7.838169 2.542018 9.862976 0.000000 25 C 2.098890 7.695747 5.781074 7.981163 0.000000 26 C 8.896762 3.031294 11.160028 1.404867 9.114324 27 C 7.990147 3.782075 9.849400 1.404113 7.775798 28 C 9.933505 4.415071 12.279224 2.429148 9.937864 29 C 9.128079 4.963850 11.097091 2.428811 8.722010 30 C 10.045672 5.227249 12.258990 2.810755 9.765753 31 C 11.271385 6.632113 13.539095 4.239740 10.841276 32 H 5.002352 4.215538 4.836764 5.696040 6.108223 33 H 3.203976 3.854926 6.155320 4.671200 3.872546 34 H 2.653247 4.610752 5.136839 6.056191 4.151199 35 H 6.457408 4.905454 5.758443 4.943082 6.601566 36 H 6.226469 5.797491 4.347574 6.425942 6.687029 37 H 7.057725 4.636649 5.951499 5.359964 7.665215 38 H 3.722031 5.714217 5.186703 5.678054 3.205691 39 H 4.757601 7.345276 3.366394 7.530245 4.415521 40 H 5.123387 8.510474 2.160514 10.016252 6.443890 41 H 5.870555 9.474218 2.143429 9.928284 5.710942 42 H 1.079039 6.951372 5.233687 8.220529 3.155487 43 H 7.618004 1.078120 9.831208 2.949071 8.492418 44 H 3.141454 8.516856 6.396051 8.549690 1.079182 45 H 9.060077 2.734464 11.387804 2.164138 9.504372 46 H 7.378924 4.051355 8.958533 2.147923 7.054074 47 H 10.791263 5.071929 13.262089 3.409789 10.857010 48 H 9.443826 5.903487 11.263458 3.409383 8.808927 26 27 28 29 30 26 C 0.000000 27 C 2.414049 0.000000 28 C 1.385781 2.789435 0.000000 29 C 2.787984 1.387382 2.425093 0.000000 30 C 2.415373 2.416223 1.403936 1.402353 0.000000 31 C 3.721684 3.723800 2.455084 2.455624 1.428987 32 H 6.813245 6.160449 8.084734 7.541371 8.411617 33 H 5.770829 4.962096 6.870245 6.204610 7.064918 34 H 7.092486 6.511791 8.312002 7.821479 8.642267 35 H 6.273051 4.750083 7.219306 5.938137 7.082988 36 H 7.709960 6.416937 8.776675 7.661139 8.763198 37 H 6.506153 5.574806 7.608900 6.826539 7.756469 38 H 7.014233 5.327432 7.873394 6.410271 7.617220 39 H 8.920158 7.154316 9.822802 8.245569 9.529499 40 H 11.176181 10.300220 12.423734 11.639690 12.644575 41 H 11.307411 9.611280 12.261401 10.710820 11.997061 42 H 9.209473 8.534656 10.325897 9.727552 10.569440 43 H 2.923714 4.322853 4.258632 5.322491 5.304085 44 H 9.681170 8.195590 10.393860 9.020888 10.096805 45 H 1.082896 3.402458 2.128650 3.870742 3.388878 46 H 3.392452 1.081659 3.871068 2.144542 3.397956 47 H 2.145715 3.872265 1.082838 3.406225 2.157624 48 H 3.870930 2.146786 3.406419 1.082949 2.156027 31 32 33 34 35 31 C 0.000000 32 H 9.813148 0.000000 33 H 8.381761 3.275143 0.000000 34 H 10.003588 2.647591 1.773615 0.000000 35 H 8.326283 3.059266 4.266837 4.770282 0.000000 36 H 10.045827 2.495063 4.730625 4.568088 1.773827 37 H 9.067348 2.470043 4.856983 4.903873 1.771376 38 H 8.786243 4.055746 2.596707 3.475025 3.498272 39 H 10.687777 4.310215 4.557343 4.603325 3.566400 40 H 14.008405 4.504743 6.170329 4.680038 6.479780 41 H 13.155716 5.788878 6.627333 6.142096 5.574939 42 H 11.840903 4.962370 3.593165 2.556937 6.884972 43 H 6.638159 5.145750 4.696614 5.388311 5.959663 44 H 11.075888 7.043349 4.765634 5.202242 7.209036 45 H 4.581823 6.839905 5.975700 7.110162 6.730550 46 H 4.597461 5.605365 4.471777 6.013025 3.905008 47 H 2.676213 8.956877 7.758708 9.148265 8.233267 48 H 2.677355 8.072684 6.688977 8.344787 6.156398 36 37 38 39 40 36 H 0.000000 37 H 1.768995 0.000000 38 H 4.014420 4.829942 0.000000 39 H 3.168221 4.714315 2.477673 0.000000 40 H 4.985764 6.172652 6.110550 4.947457 0.000000 41 H 4.524681 6.288544 4.832506 2.490478 4.296544 42 H 6.482230 7.229105 4.545517 5.400774 4.747000 43 H 6.828517 5.594880 6.708089 8.403304 9.338625 44 H 7.384783 8.421338 3.736214 4.827739 7.275960 45 H 8.009391 6.710051 7.536124 9.410573 11.198220 46 H 5.603288 4.979918 4.416592 6.145258 9.562631 47 H 9.754488 8.514861 8.902576 10.875953 13.316373 48 H 7.914582 7.245048 6.494242 8.230259 11.993965 41 42 43 44 45 41 H 0.000000 42 H 6.301853 0.000000 43 H 10.513997 7.606947 0.000000 44 H 6.018788 4.168753 9.314403 0.000000 45 H 11.727498 9.250377 2.265357 10.152557 0.000000 46 H 8.604009 7.989632 4.797607 7.448811 4.296331 47 H 13.306422 11.135561 4.705551 11.319925 2.449950 48 H 10.671502 10.133265 6.341714 8.990087 4.953664 46 47 48 46 H 0.000000 47 H 4.953901 0.000000 48 H 2.474079 4.301022 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): 0.2704834 0.0618097 0.0587734 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 3074.8210771394 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 : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.02D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 5.95D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-23580.chk" B after Tr= -0.000014 0.000026 0.000021 Rot= 1.000000 -0.000012 0.000002 0.000005 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42593472. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 3560. Iteration 1 A*A^-1 deviation from orthogonality is 2.24D-15 for 1624 861. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 3560. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2296 79. Error on total polarization charges = 0.01314 SCF Done: E(RB3LYP) = -1795.81569951 A.U. after 9 cycles NFock= 9 Conv=0.36D-08 -V/T= 2.0034 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000015937 0.000000289 0.000026435 2 9 0.000001327 -0.000000298 0.000002964 3 9 0.000012876 0.000001952 0.000001035 4 8 -0.000015533 -0.000000213 0.000003187 5 7 0.000005843 -0.000008753 -0.000023047 6 7 -0.000003148 0.000006685 -0.000016242 7 7 -0.000002956 0.000007327 0.000028219 8 7 -0.000011475 0.000020999 0.000017015 9 7 0.000017909 0.000021881 -0.000016367 10 6 0.000004581 0.000008960 -0.000020746 11 6 0.000001947 -0.000011799 0.000013112 12 6 -0.000006697 -0.000009744 0.000008351 13 6 0.000005791 -0.000001839 0.000044097 14 6 -0.000002071 0.000009721 0.000010501 15 6 -0.000003643 0.000003757 -0.000029893 16 6 0.000007504 0.000006278 -0.000023142 17 6 -0.000006184 -0.000000560 -0.000008094 18 6 0.000013131 0.000003845 0.000008234 19 6 0.000004441 0.000001197 -0.000005549 20 6 0.000024714 0.000008597 -0.000005904 21 6 -0.000001631 0.000000746 0.000004676 22 6 -0.000009483 -0.000007693 -0.000010920 23 6 -0.000033189 -0.000011487 0.000012142 24 6 -0.000017283 0.000002467 -0.000000611 25 6 0.000001390 -0.000013966 -0.000026817 26 6 -0.000007985 -0.000004706 0.000010271 27 6 0.000002966 -0.000012117 0.000013701 28 6 0.000028365 0.000008200 -0.000003451 29 6 -0.000004694 0.000008935 -0.000018662 30 6 -0.000003564 0.000009699 0.000001549 31 6 -0.000018077 -0.000034525 0.000023745 32 1 -0.000002990 0.000003806 -0.000007129 33 1 -0.000002683 -0.000000472 0.000001744 34 1 0.000003021 -0.000001862 0.000001706 35 1 0.000001422 -0.000002784 -0.000006609 36 1 0.000001622 -0.000000106 0.000000924 37 1 0.000003020 0.000000271 0.000000410 38 1 0.000004583 -0.000008321 0.000002866 39 1 -0.000006934 -0.000001678 -0.000005176 40 1 0.000000515 -0.000000666 0.000001797 41 1 0.000000858 0.000000393 -0.000001008 42 1 0.000005849 -0.000005091 -0.000003162 43 1 -0.000007131 -0.000004185 0.000000911 44 1 0.000000223 -0.000000472 0.000002126 45 1 0.000003953 0.000005520 -0.000009270 46 1 -0.000000691 0.000002609 -0.000002764 47 1 -0.000005113 0.000000493 -0.000002688 48 1 -0.000000632 -0.000001290 0.000005531 ------------------------------------------------------------------- Cartesian Forces: Max 0.000044097 RMS 0.000011403 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000027861 RMS 0.000005912 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= -6.19D-08 DEPred=-8.45D-08 R= 7.33D-01 Trust test= 7.33D-01 RLast= 2.61D-03 DXMaxT set to 2.90D-01 ITU= 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00179 0.00252 0.00393 0.00645 0.00747 Eigenvalues --- 0.00889 0.01049 0.01188 0.01480 0.01494 Eigenvalues --- 0.01614 0.01674 0.01755 0.01924 0.02022 Eigenvalues --- 0.02043 0.02073 0.02117 0.02120 0.02134 Eigenvalues --- 0.02141 0.02155 0.02157 0.02165 0.02187 Eigenvalues --- 0.02194 0.02227 0.02239 0.02280 0.02284 Eigenvalues --- 0.02291 0.02346 0.02463 0.02471 0.02608 Eigenvalues --- 0.02852 0.03700 0.04391 0.04769 0.04926 Eigenvalues --- 0.05297 0.05507 0.05638 0.05769 0.05904 Eigenvalues --- 0.06677 0.07822 0.08099 0.09427 0.12875 Eigenvalues --- 0.14879 0.15954 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16003 0.16005 0.16010 Eigenvalues --- 0.16016 0.16059 0.16084 0.16155 0.17101 Eigenvalues --- 0.17700 0.19099 0.19395 0.21713 0.22104 Eigenvalues --- 0.22491 0.22774 0.23112 0.23674 0.24095 Eigenvalues --- 0.24178 0.24592 0.24783 0.24957 0.24996 Eigenvalues --- 0.25005 0.25138 0.25354 0.25546 0.26031 Eigenvalues --- 0.26166 0.26887 0.27773 0.28526 0.29105 Eigenvalues --- 0.30485 0.31146 0.32357 0.32882 0.34572 Eigenvalues --- 0.34674 0.34731 0.34794 0.34995 0.35209 Eigenvalues --- 0.35305 0.35622 0.35633 0.35691 0.35718 Eigenvalues --- 0.35789 0.35791 0.35841 0.36098 0.36241 Eigenvalues --- 0.36301 0.38502 0.41100 0.41412 0.41554 Eigenvalues --- 0.42263 0.42720 0.43500 0.45139 0.45529 Eigenvalues --- 0.45710 0.46450 0.46987 0.47194 0.47413 Eigenvalues --- 0.47632 0.48085 0.48608 0.48726 0.50486 Eigenvalues --- 0.51508 0.51859 0.53101 0.54316 0.59425 Eigenvalues --- 0.61943 0.65497 1.30714 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-8.37287013D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.06885 0.09495 -0.08532 -0.04351 0.01262 RFO-DIIS coefs: -0.01194 -0.01774 -0.00834 -0.00628 -0.00328 Iteration 1 RMS(Cart)= 0.00052812 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33457 0.00002 -0.00006 0.00011 0.00005 3.33463 R2 3.25658 -0.00002 0.00001 -0.00004 -0.00003 3.25655 R3 2.58187 0.00000 -0.00002 0.00002 -0.00000 2.58187 R4 2.55896 -0.00001 0.00004 -0.00008 -0.00004 2.55892 R5 2.67702 -0.00001 0.00002 -0.00004 -0.00002 2.67700 R6 1.84130 -0.00001 0.00001 -0.00002 -0.00001 1.84129 R7 2.57119 -0.00001 -0.00001 -0.00003 -0.00003 2.57116 R8 2.75670 0.00000 0.00003 -0.00001 0.00002 2.75672 R9 2.54530 0.00001 -0.00001 0.00003 0.00002 2.54531 R10 2.44876 0.00001 0.00001 -0.00000 0.00001 2.44877 R11 2.61234 0.00001 -0.00003 0.00004 0.00001 2.61235 R12 2.50261 -0.00000 0.00001 -0.00000 0.00000 2.50261 R13 2.50260 0.00001 -0.00000 0.00001 0.00001 2.50261 R14 2.56517 0.00002 -0.00002 0.00003 0.00001 2.56518 R15 2.18539 0.00003 -0.00001 0.00002 0.00002 2.18540 R16 2.97271 -0.00000 -0.00006 0.00006 0.00000 2.97271 R17 2.93634 -0.00000 -0.00002 0.00002 0.00000 2.93634 R18 2.91747 -0.00001 -0.00002 -0.00002 -0.00004 2.91743 R19 2.90840 -0.00001 -0.00001 -0.00001 -0.00002 2.90837 R20 2.85696 -0.00001 0.00000 -0.00001 -0.00001 2.85696 R21 2.06306 -0.00000 0.00001 -0.00002 -0.00001 2.06305 R22 2.06055 -0.00000 0.00000 -0.00001 -0.00000 2.06055 R23 2.05570 0.00000 0.00001 -0.00001 -0.00000 2.05570 R24 2.63661 -0.00002 0.00002 -0.00004 -0.00003 2.63659 R25 2.64393 0.00001 -0.00003 0.00004 0.00001 2.64394 R26 2.05784 0.00000 -0.00000 0.00001 0.00001 2.05785 R27 2.06258 -0.00000 0.00000 -0.00001 -0.00001 2.06257 R28 2.06363 0.00000 0.00000 -0.00000 -0.00000 2.06363 R29 2.61717 0.00000 0.00000 -0.00001 -0.00001 2.61716 R30 2.63195 -0.00001 0.00002 -0.00004 -0.00002 2.63193 R31 2.04350 -0.00000 0.00000 -0.00000 -0.00000 2.04350 R32 2.59398 -0.00000 0.00001 -0.00002 -0.00000 2.59398 R33 2.78583 -0.00001 0.00000 -0.00000 -0.00000 2.78582 R34 2.61747 -0.00000 -0.00000 0.00002 0.00001 2.61748 R35 2.04414 0.00000 -0.00000 0.00001 0.00000 2.04414 R36 2.61559 0.00002 -0.00002 0.00005 0.00002 2.61561 R37 2.04515 0.00000 -0.00001 0.00001 0.00000 2.04515 R38 2.03909 -0.00000 0.00000 -0.00001 -0.00001 2.03908 R39 2.03735 -0.00000 -0.00000 -0.00000 -0.00001 2.03734 R40 2.65481 0.00001 -0.00000 0.00002 0.00002 2.65483 R41 2.65339 -0.00001 -0.00002 0.00002 -0.00000 2.65339 R42 2.03936 -0.00000 -0.00000 -0.00000 -0.00000 2.03935 R43 2.61875 0.00001 -0.00000 0.00002 0.00002 2.61876 R44 2.04638 -0.00001 0.00000 -0.00003 -0.00002 2.04635 R45 2.62177 0.00000 0.00001 -0.00002 -0.00000 2.62177 R46 2.04404 0.00000 0.00000 -0.00001 -0.00000 2.04404 R47 2.65305 -0.00001 -0.00001 0.00001 -0.00000 2.65305 R48 2.04627 -0.00001 0.00000 -0.00001 -0.00001 2.04626 R49 2.65006 0.00001 -0.00001 0.00002 0.00001 2.65007 R50 2.04648 -0.00001 0.00000 -0.00001 -0.00001 2.04647 R51 2.70039 -0.00001 0.00001 -0.00003 -0.00002 2.70037 A1 1.55738 -0.00000 0.00000 -0.00002 -0.00002 1.55737 A2 1.89143 0.00000 -0.00008 0.00003 -0.00005 1.89138 A3 2.10429 0.00001 0.00005 0.00003 0.00007 2.10436 A4 1.90476 -0.00000 0.00000 -0.00004 -0.00004 1.90472 A5 2.27413 -0.00000 -0.00005 0.00001 -0.00004 2.27410 A6 1.96730 -0.00001 -0.00001 -0.00002 -0.00002 1.96728 A7 1.79674 0.00001 -0.00004 0.00007 0.00003 1.79677 A8 1.79772 -0.00001 -0.00005 0.00002 -0.00004 1.79769 A9 1.87067 -0.00000 -0.00006 0.00005 -0.00001 1.87066 A10 1.90278 0.00001 -0.00003 0.00010 0.00007 1.90284 A11 1.92630 -0.00000 0.00004 -0.00004 -0.00000 1.92630 A12 1.92226 -0.00000 0.00004 -0.00007 -0.00002 1.92224 A13 1.90622 0.00001 0.00000 -0.00002 -0.00002 1.90620 A14 1.93458 -0.00000 -0.00000 -0.00001 -0.00001 1.93457 A15 1.94741 0.00001 -0.00003 0.00004 0.00001 1.94742 A16 1.98077 -0.00000 -0.00002 0.00000 -0.00002 1.98075 A17 1.85426 -0.00000 0.00003 -0.00007 -0.00004 1.85422 A18 1.92094 -0.00000 -0.00000 -0.00002 -0.00002 1.92092 A19 1.89145 -0.00000 0.00001 -0.00000 0.00001 1.89146 A20 1.86384 0.00000 0.00001 0.00005 0.00006 1.86390 A21 1.96143 -0.00000 -0.00001 0.00000 -0.00000 1.96143 A22 1.88746 0.00000 0.00004 -0.00000 0.00004 1.88750 A23 1.87251 0.00000 -0.00004 0.00003 -0.00002 1.87249 A24 1.89390 0.00000 -0.00000 -0.00001 -0.00002 1.89388 A25 1.94424 0.00000 -0.00000 0.00001 0.00001 1.94425 A26 1.90286 -0.00000 0.00001 -0.00003 -0.00001 1.90285 A27 2.15276 0.00001 -0.00005 0.00007 0.00002 2.15279 A28 2.10796 -0.00001 0.00003 -0.00005 -0.00002 2.10794 A29 2.02240 -0.00000 0.00002 -0.00002 -0.00000 2.02239 A30 1.92994 0.00001 -0.00001 0.00005 0.00004 1.92998 A31 1.93300 -0.00000 -0.00001 0.00000 -0.00001 1.93299 A32 1.91500 -0.00000 0.00001 -0.00004 -0.00003 1.91497 A33 1.90036 -0.00000 0.00000 0.00000 0.00000 1.90036 A34 1.89579 -0.00000 0.00001 -0.00001 -0.00001 1.89578 A35 1.88887 0.00000 0.00001 -0.00001 0.00000 1.88887 A36 1.97685 0.00000 0.00002 -0.00001 0.00001 1.97686 A37 2.10237 -0.00001 0.00002 -0.00003 -0.00001 2.10236 A38 2.20339 0.00001 -0.00004 0.00003 -0.00001 2.20338 A39 2.08470 -0.00000 -0.00001 -0.00000 -0.00001 2.08469 A40 2.03257 -0.00000 0.00002 -0.00002 0.00001 2.03258 A41 2.16591 0.00001 -0.00001 0.00002 0.00000 2.16591 A42 2.13565 0.00000 -0.00001 0.00001 0.00000 2.13566 A43 2.06133 0.00001 0.00001 0.00002 0.00003 2.06136 A44 2.08616 -0.00001 -0.00001 -0.00003 -0.00004 2.08612 A45 1.99616 0.00000 0.00000 0.00001 0.00001 1.99616 A46 2.08010 -0.00000 -0.00003 0.00002 -0.00001 2.08009 A47 2.20692 0.00000 0.00003 -0.00002 0.00000 2.20692 A48 2.04367 0.00000 -0.00001 0.00003 0.00002 2.04369 A49 2.11364 -0.00000 0.00001 -0.00001 -0.00000 2.11364 A50 2.12587 -0.00000 -0.00000 -0.00002 -0.00002 2.12585 A51 2.06548 0.00000 -0.00001 0.00002 0.00001 2.06549 A52 2.11971 -0.00000 -0.00000 -0.00000 -0.00000 2.11971 A53 2.09799 0.00000 0.00002 -0.00002 -0.00001 2.09798 A54 1.92723 0.00001 0.00004 0.00001 0.00004 1.92728 A55 2.14727 -0.00001 0.00001 -0.00007 -0.00006 2.14721 A56 2.20866 0.00000 -0.00004 0.00006 0.00002 2.20868 A57 1.92704 0.00001 -0.00001 0.00003 0.00002 1.92706 A58 2.10302 -0.00001 0.00000 -0.00005 -0.00005 2.10297 A59 2.25312 0.00000 0.00001 0.00002 0.00003 2.25315 A60 2.06641 0.00001 -0.00002 0.00004 0.00002 2.06643 A61 2.08353 0.00000 -0.00000 0.00001 0.00001 2.08354 A62 2.13325 -0.00001 0.00003 -0.00006 -0.00003 2.13322 A63 2.12321 0.00001 0.00003 0.00000 0.00003 2.12324 A64 2.09177 -0.00001 -0.00002 -0.00000 -0.00002 2.09175 A65 2.06821 -0.00000 -0.00001 -0.00000 -0.00001 2.06820 A66 1.99830 -0.00000 0.00006 -0.00005 0.00000 1.99830 A67 2.12641 0.00000 -0.00002 0.00001 -0.00001 2.12640 A68 2.15847 0.00000 -0.00003 0.00004 0.00001 2.15848 A69 2.11225 0.00000 0.00000 0.00000 0.00001 2.11225 A70 2.10042 0.00000 -0.00000 0.00002 0.00002 2.10044 A71 2.07049 -0.00001 -0.00000 -0.00002 -0.00003 2.07046 A72 2.11069 0.00001 -0.00000 0.00001 0.00001 2.11070 A73 2.07672 -0.00000 -0.00001 0.00000 -0.00001 2.07672 A74 2.09577 -0.00001 0.00001 -0.00002 -0.00001 2.09576 A75 2.09352 -0.00001 0.00001 -0.00003 -0.00002 2.09350 A76 2.09847 0.00000 0.00001 0.00000 0.00001 2.09848 A77 2.09118 0.00000 -0.00002 0.00003 0.00001 2.09119 A78 2.09473 -0.00000 0.00002 -0.00003 -0.00001 2.09471 A79 2.09771 0.00000 -0.00001 0.00001 0.00001 2.09772 A80 2.09075 0.00000 -0.00001 0.00002 0.00001 2.09076 A81 2.08697 0.00000 -0.00002 0.00004 0.00002 2.08699 A82 2.09675 -0.00001 0.00001 -0.00003 -0.00002 2.09674 A83 2.09946 0.00000 0.00001 -0.00002 -0.00000 2.09946 A84 3.14023 0.00002 0.00010 0.00031 0.00041 3.14064 A85 3.14139 -0.00002 0.00011 -0.00077 -0.00066 3.14073 D1 0.00891 -0.00000 0.00001 -0.00002 -0.00002 0.00890 D2 3.11619 -0.00000 0.00007 -0.00014 -0.00007 3.11612 D3 -0.00633 0.00000 -0.00001 0.00007 0.00006 -0.00627 D4 3.13217 0.00000 0.00002 0.00005 0.00007 3.13224 D5 -2.75901 0.00000 -0.00054 0.00009 -0.00045 -2.75946 D6 -0.67869 0.00000 -0.00053 0.00009 -0.00044 -0.67913 D7 1.45007 -0.00000 -0.00053 0.00011 -0.00042 1.44965 D8 3.13916 -0.00000 0.00021 0.00005 0.00025 3.13941 D9 -0.00215 -0.00001 -0.00003 -0.00002 -0.00006 -0.00221 D10 -1.01351 0.00000 0.00045 -0.00013 0.00031 -1.01319 D11 1.07660 -0.00000 0.00047 -0.00015 0.00032 1.07692 D12 3.12682 -0.00000 0.00048 -0.00017 0.00032 3.12713 D13 2.12773 0.00000 0.00075 -0.00005 0.00070 2.12843 D14 -2.06534 0.00000 0.00077 -0.00006 0.00070 -2.06464 D15 -0.01513 0.00000 0.00078 -0.00008 0.00070 -0.01443 D16 -0.00146 0.00000 0.00006 -0.00006 -0.00001 -0.00147 D17 -3.13786 0.00000 -0.00005 0.00005 0.00000 -3.13786 D18 3.14045 -0.00000 -0.00022 -0.00014 -0.00036 3.14009 D19 0.00406 0.00000 -0.00032 -0.00003 -0.00035 0.00371 D20 -0.00889 0.00000 -0.00000 -0.00003 -0.00003 -0.00892 D21 -3.11380 0.00000 -0.00007 0.00009 0.00002 -3.11378 D22 0.00392 0.00000 -0.00001 0.00009 0.00008 0.00401 D23 -3.13447 0.00000 -0.00002 0.00005 0.00003 -3.13444 D24 0.00515 0.00001 0.00000 0.00010 0.00011 0.00525 D25 -3.14022 -0.00000 0.00002 -0.00003 -0.00001 -3.14022 D26 0.00429 0.00000 -0.00005 0.00012 0.00007 0.00436 D27 3.14046 0.00000 0.00006 0.00000 0.00006 3.14052 D28 -0.00603 -0.00001 0.00003 -0.00014 -0.00011 -0.00614 D29 3.13942 0.00000 0.00001 -0.00000 0.00001 3.13942 D30 -0.90146 0.00000 0.00004 0.00002 0.00005 -0.90141 D31 1.28083 0.00000 0.00000 0.00002 0.00002 1.28086 D32 -2.95956 0.00000 0.00002 0.00004 0.00006 -2.95950 D33 -2.96919 -0.00000 0.00008 -0.00009 -0.00001 -2.96920 D34 -0.78690 -0.00001 0.00005 -0.00009 -0.00004 -0.78694 D35 1.25590 -0.00000 0.00006 -0.00007 -0.00001 1.25589 D36 1.18557 0.00000 0.00005 -0.00002 0.00003 1.18560 D37 -2.91532 -0.00000 0.00002 -0.00002 0.00000 -2.91532 D38 -0.87253 0.00000 0.00004 0.00000 0.00004 -0.87249 D39 1.14829 -0.00000 0.00023 -0.00008 0.00015 1.14844 D40 -0.93807 -0.00000 0.00018 -0.00007 0.00011 -0.93796 D41 -3.03296 0.00000 0.00017 -0.00004 0.00013 -3.03284 D42 -3.08698 -0.00000 0.00017 -0.00001 0.00016 -3.08682 D43 1.10985 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0.00005 -0.00028 -0.00023 1.05524 D62 -1.02869 -0.00000 0.00004 -0.00025 -0.00021 -1.02890 D63 1.92188 -0.00000 -0.00020 0.00015 -0.00006 1.92183 D64 -1.25880 -0.00000 -0.00013 0.00001 -0.00012 -1.25892 D65 -2.16486 0.00000 -0.00025 0.00018 -0.00007 -2.16493 D66 0.93764 0.00000 -0.00018 0.00005 -0.00013 0.93751 D67 -0.11531 0.00000 -0.00023 0.00019 -0.00004 -0.11534 D68 2.98720 0.00000 -0.00016 0.00006 -0.00010 2.98710 D69 0.00966 0.00000 -0.00000 0.00003 0.00003 0.00968 D70 -3.13322 0.00000 -0.00001 0.00006 0.00005 -3.13316 D71 3.13924 0.00000 -0.00003 -0.00002 -0.00005 3.13919 D72 -0.00363 -0.00000 -0.00003 0.00001 -0.00002 -0.00366 D73 3.13320 -0.00000 0.00000 -0.00004 -0.00004 3.13316 D74 0.00112 0.00000 0.00002 -0.00005 -0.00003 0.00109 D75 0.00328 0.00000 0.00003 0.00001 0.00004 0.00332 D76 -3.12880 0.00000 0.00005 -0.00001 0.00004 -3.12875 D77 -3.14108 -0.00000 0.00001 0.00001 0.00002 -3.14105 D78 0.00125 -0.00000 0.00000 0.00002 0.00002 0.00127 D79 0.00176 -0.00000 0.00001 -0.00001 0.00000 0.00176 D80 -3.13910 0.00000 0.00000 -0.00000 0.00000 -3.13910 D81 -0.00117 -0.00000 -0.00001 -0.00002 -0.00003 -0.00120 D82 -3.14083 0.00000 -0.00001 0.00000 -0.00000 -3.14084 D83 3.13078 -0.00000 -0.00002 -0.00001 -0.00003 3.13075 D84 -0.00889 -0.00000 -0.00002 0.00002 -0.00001 -0.00889 D85 0.00293 -0.00000 0.00002 -0.00011 -0.00009 0.00284 D86 -3.13523 -0.00000 -0.00002 -0.00009 -0.00011 -3.13533 D87 3.14105 -0.00000 0.00002 -0.00006 -0.00003 3.14101 D88 0.00289 -0.00000 -0.00001 -0.00004 -0.00005 0.00284 D89 -3.02715 -0.00000 -0.00035 -0.00032 -0.00067 -3.02782 D90 0.11555 -0.00000 -0.00035 -0.00036 -0.00072 0.11483 D91 0.11807 -0.00000 -0.00036 -0.00037 -0.00073 0.11734 D92 -3.02242 -0.00001 -0.00036 -0.00042 -0.00078 -3.02320 D93 -3.14153 -0.00000 -0.00000 -0.00001 -0.00002 -3.14154 D94 0.00064 -0.00000 0.00002 -0.00001 0.00001 0.00065 D95 -0.00067 -0.00000 0.00001 -0.00002 -0.00002 -0.00069 D96 3.14149 -0.00000 0.00002 -0.00001 0.00001 3.14150 D97 3.14126 0.00000 -0.00000 0.00003 0.00003 3.14129 D98 -0.00091 0.00000 -0.00002 0.00002 0.00000 -0.00090 D99 -0.00223 -0.00000 -0.00000 0.00000 0.00000 -0.00223 D100 3.13878 -0.00000 -0.00002 -0.00000 -0.00002 3.13876 D101 -3.13573 -0.00000 -0.00003 -0.00003 -0.00006 -3.13580 D102 0.01390 -0.00000 -0.00004 -0.00007 -0.00011 0.01379 D103 0.00477 0.00000 -0.00002 0.00001 -0.00001 0.00476 D104 -3.12878 -0.00000 -0.00004 -0.00002 -0.00006 -3.12884 D105 3.13658 0.00000 0.00003 0.00003 0.00005 3.13663 D106 -0.00398 0.00000 0.00003 0.00005 0.00008 -0.00391 D107 -0.00395 -0.00000 0.00002 -0.00001 0.00000 -0.00394 D108 3.13868 0.00000 0.00002 0.00001 0.00003 3.13871 D109 -0.00245 -0.00000 0.00001 -0.00002 -0.00000 -0.00245 D110 -3.13991 0.00000 0.00000 -0.00000 -0.00000 -3.13991 D111 3.13124 0.00000 0.00003 0.00002 0.00004 3.13128 D112 -0.00623 0.00000 0.00001 0.00003 0.00004 -0.00618 D113 0.00082 0.00000 -0.00000 0.00002 0.00002 0.00084 D114 -3.13987 -0.00000 -0.00001 -0.00000 -0.00001 -3.13988 D115 3.14137 0.00000 -0.00000 -0.00000 -0.00000 3.14137 D116 0.00068 -0.00000 -0.00001 -0.00002 -0.00003 0.00065 D117 -0.00077 0.00000 0.00000 0.00002 0.00002 -0.00075 D118 -3.14147 0.00000 -0.00000 0.00004 0.00004 -3.14143 D119 3.13671 0.00000 0.00001 0.00001 0.00002 3.13673 D120 -0.00399 0.00000 0.00001 0.00003 0.00004 -0.00395 D121 0.00158 -0.00000 -0.00001 -0.00003 -0.00003 0.00155 D122 -3.14091 -0.00000 -0.00000 -0.00004 -0.00004 -3.14096 D123 -3.14091 -0.00000 -0.00000 -0.00000 -0.00001 -3.14092 D124 -0.00022 -0.00000 -0.00000 -0.00002 -0.00002 -0.00024 Item Value Threshold Converged? Maximum Force 0.000028 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.003106 0.001800 NO RMS Displacement 0.000528 0.001200 YES Predicted change in Energy=-3.814674D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.738616 -1.715346 2.556853 2 9 0 -3.574074 -1.105046 1.766126 3 9 0 -7.065095 -1.200030 -1.366957 4 8 0 -0.921833 0.282515 -1.321633 5 7 0 -2.125292 2.080082 0.694077 6 7 0 1.557524 -1.018757 0.223697 7 7 0 -1.816625 2.803232 -0.416331 8 7 0 -3.440956 3.834395 0.760689 9 7 0 8.698563 0.941157 -1.607519 10 6 0 -1.584737 -0.207051 -0.169391 11 6 0 -0.889297 -1.561376 0.226574 12 6 0 -1.433808 0.827781 0.979860 13 6 0 -3.074050 -0.471817 -0.478074 14 6 0 -0.803146 -2.524644 -0.970653 15 6 0 0.478353 -1.378370 0.844383 16 6 0 -3.990313 -0.906791 0.479998 17 6 0 -3.579457 -0.296108 -1.770825 18 6 0 2.661207 -0.972631 1.054830 19 6 0 -5.326865 -1.158203 0.218296 20 6 0 -4.914401 -0.534729 -2.088235 21 6 0 -3.096521 2.714692 1.378318 22 6 0 2.403498 -1.317234 2.358313 23 6 0 -5.762927 -0.962090 -1.081675 24 6 0 3.965050 -0.570590 0.496612 25 6 0 -2.634771 3.841145 -0.331398 26 6 0 5.144211 -0.634784 1.257623 27 6 0 4.046140 -0.108683 -0.826868 28 6 0 6.362018 -0.247062 0.721869 29 6 0 5.260470 0.280996 -1.373106 30 6 0 6.429873 0.215797 -0.601835 31 6 0 7.683573 0.616423 -1.158347 32 1 0 -1.521986 -2.017545 0.990424 33 1 0 -0.373838 1.047407 1.110968 34 1 0 -1.834651 0.443371 1.915234 35 1 0 -0.160326 -2.113275 -1.747446 36 1 0 -1.793316 -2.707677 -1.391789 37 1 0 -0.388398 -3.480938 -0.645059 38 1 0 -1.077979 1.242451 -1.381098 39 1 0 -2.897499 0.028617 -2.544683 40 1 0 -5.996040 -1.492322 0.999749 41 1 0 -5.289507 -0.394620 -3.093685 42 1 0 -3.509167 2.336654 2.300881 43 1 0 3.079324 -1.357100 3.197361 44 1 0 -2.643647 4.621442 -1.076842 45 1 0 5.118011 -0.997538 2.277604 46 1 0 3.143530 -0.058594 -1.420814 47 1 0 7.263270 -0.303281 1.319457 48 1 0 5.308890 0.636886 -2.394754 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.426851 0.000000 3 F 8.749842 4.691744 0.000000 4 O 4.668104 4.300461 6.319784 0.000000 5 N 5.106582 3.659685 6.277630 2.956797 0.000000 6 N 2.568943 5.359089 8.769983 3.198212 4.836031 7 N 5.982192 4.808990 6.669051 2.823870 1.360598 8 N 7.175977 5.042490 6.557949 4.826789 2.193860 9 N 9.368019 12.891317 15.910232 9.647153 11.124313 10 C 3.886557 2.917204 5.696885 1.416608 2.503748 11 C 2.846755 3.128336 6.388301 2.407890 3.873817 12 C 3.697813 2.989109 6.428916 2.419980 1.458794 13 C 5.029271 2.384834 4.153173 2.431594 2.964163 14 C 3.933865 4.145269 6.412774 2.831504 5.071774 15 C 1.764609 4.164911 7.862916 3.067684 4.331565 16 C 5.227797 1.366267 3.598821 3.751786 3.527824 17 C 6.276049 3.628282 3.623515 2.756727 3.719760 18 C 2.550305 6.277117 10.025852 4.478966 5.688565 19 C 6.524516 2.338991 2.352918 4.883785 4.578528 20 C 7.411296 4.120418 2.363970 4.146827 4.728385 21 C 5.976827 3.868960 6.213788 4.234913 1.346923 22 C 1.723294 6.010580 10.175737 5.211431 5.900964 23 C 7.488414 3.594647 1.354120 5.004280 5.063644 24 C 3.995614 7.663921 11.204159 5.283505 6.645098 25 C 7.113109 5.454053 6.790699 4.071679 2.100598 26 C 4.718567 8.745753 12.501003 6.655139 7.780344 27 C 4.997064 8.110735 11.177759 5.007852 6.722391 28 C 6.094725 10.027588 13.621993 7.583589 8.800614 29 C 6.314834 9.477608 12.414227 6.182518 7.877782 30 C 6.789479 10.364883 13.590590 7.387160 8.851316 31 C 8.214152 11.758002 14.861569 8.613430 10.088985 32 H 2.766829 2.376012 6.078786 3.316032 4.152390 33 H 3.310731 3.912006 7.480909 2.608237 2.075526 34 H 3.419567 2.333542 6.389920 3.366960 2.062648 35 H 4.415137 5.001538 6.975286 2.549710 5.235109 36 H 4.794495 3.963831 5.483181 3.115390 5.232942 37 H 3.826189 4.648355 7.092387 3.860813 5.977878 38 H 5.249385 4.652553 6.466179 0.974369 2.470798 39 H 6.502954 4.508439 4.501719 2.337429 3.910803 40 H 6.915917 2.569677 2.613352 5.855463 5.276191 41 H 8.367267 5.202420 2.604417 4.761855 5.521191 42 H 5.876043 3.483601 6.213356 4.902692 2.136061 43 H 2.453060 6.810262 11.125058 6.254510 6.720765 44 H 8.049740 6.460714 7.315935 4.674489 3.140598 45 H 4.446609 8.707784 12.718172 7.146520 8.027749 46 H 4.934600 7.508519 10.272381 4.080854 6.066893 47 H 6.789417 10.876137 14.605582 8.620581 9.706525 48 H 7.137144 9.962645 12.551738 6.332383 8.178677 6 7 8 9 10 6 N 0.000000 7 N 5.138299 0.000000 8 N 6.987578 2.255465 0.000000 9 N 7.628175 10.745019 12.702250 0.000000 10 C 3.269126 3.029284 4.543555 10.446667 0.000000 11 C 2.506268 4.508111 5.992544 10.077383 1.573092 12 C 3.595769 2.449144 3.621658 10.458123 1.553846 13 C 4.716260 3.508686 4.495844 11.910775 1.543840 14 C 3.044163 5.451667 7.098800 10.134093 2.573740 15 C 1.295833 4.933774 6.522339 8.886162 2.579935 16 C 5.554883 4.392334 4.781153 12.991545 2.588077 17 C 5.557779 3.814203 4.846525 12.341283 2.559576 18 C 1.382398 6.039241 7.773700 6.870252 4.484737 19 C 6.885803 5.330807 5.364408 14.298725 3.880530 20 C 6.889495 4.851131 5.420023 13.701173 3.856942 21 C 6.077165 2.206068 1.324325 12.295717 3.635585 22 C 2.315458 6.518153 7.952944 7.775346 4.850547 23 C 7.436143 5.494874 5.638451 14.595670 4.342767 24 C 2.464044 6.756027 8.621052 5.396193 5.601415 25 C 6.442213 1.324326 1.357436 11.767875 4.185297 26 C 3.752434 7.941996 9.691521 4.829706 6.891883 27 C 2.850461 6.558949 8.609576 4.832869 5.669985 28 C 4.891507 8.802840 10.618761 3.506759 7.996677 29 C 4.236856 7.573795 9.638181 3.508738 6.967351 30 C 5.093663 8.644880 10.601131 2.585441 8.037398 31 C 6.489402 9.776834 11.738534 1.156466 9.357228 32 H 3.326985 5.030473 6.162826 10.952755 2.151045 33 H 2.964194 2.738101 4.158991 9.471533 2.163160 34 H 4.062754 3.317448 3.925842 11.117832 2.197992 35 H 2.834499 5.356047 7.240721 9.371716 2.855326 36 H 4.085386 5.596623 7.081425 11.110359 2.791217 37 H 3.256330 6.448483 8.050362 10.151558 3.517928 38 H 3.825481 1.977982 4.109633 9.783804 1.956040 39 H 5.348659 3.660145 5.069987 11.669604 2.724132 40 H 7.608079 6.158294 5.912658 15.121212 4.741140 41 H 7.633898 5.427283 6.013145 14.130078 4.723558 42 H 6.422214 3.235063 2.149435 12.893862 4.034366 43 H 3.357534 7.371394 8.683493 7.742397 5.866097 44 H 7.152138 2.103836 2.152130 11.936157 5.025844 45 H 4.110481 8.354179 9.945075 5.627884 7.179100 46 H 2.478254 5.813964 7.954230 5.647367 4.893323 47 H 5.853899 9.752327 11.489692 3.489396 8.972912 48 H 4.865201 7.705853 9.835684 3.493166 7.292912 11 12 13 14 15 11 C 0.000000 12 C 2.563592 0.000000 13 C 2.541026 2.550475 0.000000 14 C 1.539045 3.929502 3.100603 0.000000 15 C 1.511836 2.922639 3.897474 2.500107 0.000000 16 C 3.179466 3.129588 1.395221 3.857444 4.508231 17 C 3.581545 3.665134 1.399112 3.648911 4.947365 18 C 3.693062 4.473952 5.957666 4.302681 2.230193 19 C 4.455853 4.436215 2.455856 4.872863 5.843031 20 C 4.755398 4.835719 2.446113 4.702252 6.196272 21 C 4.948041 2.546334 3.687890 6.182869 5.460584 22 C 3.930193 4.607183 6.226022 4.777281 2.449878 23 C 5.081627 5.118090 2.799065 5.201282 6.544966 24 C 4.961780 5.597913 7.106947 5.357880 3.595901 25 C 5.704844 3.498867 4.337754 6.654830 6.190100 26 C 6.190707 6.744373 8.401132 6.626298 4.742775 27 C 5.251533 5.845602 7.137971 5.419697 4.139358 28 C 7.386089 7.873801 9.514712 7.706593 5.992693 29 C 6.616113 7.116796 8.416177 6.693357 5.526246 30 C 7.577259 8.044486 9.529568 7.743552 6.328783 31 C 8.952928 9.367136 10.833905 9.051294 7.739853 32 H 1.091720 2.846711 2.637170 2.149350 2.105048 33 H 2.802427 1.090395 3.481988 4.156561 2.584897 34 H 2.786446 1.087828 2.846331 4.266317 3.132963 35 H 2.175487 4.208297 3.577077 1.088966 2.768677 36 H 2.179531 4.272404 2.733903 1.091465 3.453694 37 H 2.166878 4.722108 4.036758 1.092028 2.718545 38 H 3.237538 2.423363 2.781810 3.799342 3.774074 39 H 3.773700 3.899162 2.133654 3.658282 4.986157 40 H 5.165404 5.118324 3.429784 5.649277 6.477260 41 H 5.634473 5.740597 3.428648 5.401084 7.052968 42 H 5.134306 2.885985 3.974849 6.454277 5.641197 43 H 4.961579 5.482643 7.221950 5.814557 3.507422 44 H 6.557734 4.481696 5.146363 7.380058 7.031055 45 H 6.372785 6.924035 8.659100 6.924112 4.870891 46 H 4.608247 5.244132 6.302207 4.675500 3.738461 47 H 8.321151 8.776889 10.493794 8.674452 6.885972 48 H 7.079636 7.542443 8.670443 7.027113 6.155270 16 17 18 19 20 16 C 0.000000 17 C 2.368109 0.000000 18 C 6.676638 6.883886 0.000000 19 C 1.384942 2.784465 8.033898 0.000000 20 C 2.754667 1.392755 8.213432 2.424651 0.000000 21 C 3.836793 4.383520 6.844883 4.617294 5.087280 22 C 6.676627 7.340860 1.372674 8.022684 8.598590 23 C 2.363058 2.384534 8.690846 1.385113 1.384123 24 C 7.962481 7.882651 1.474194 9.314635 9.248101 25 C 5.003873 4.481210 7.289818 5.704648 5.237505 26 C 9.171598 9.240594 2.514075 10.535539 10.600965 27 C 8.181043 7.686086 2.491030 9.489314 9.058911 28 C 10.376151 10.249334 3.785936 11.735149 11.624847 29 C 9.509039 8.867668 3.771289 10.802570 10.232538 30 C 10.536168 10.090354 4.284826 11.865132 11.465829 31 C 11.886294 11.316523 5.713791 13.202876 12.684590 32 H 2.754442 3.849809 4.312203 3.976400 4.815119 33 H 4.158835 4.515059 3.646259 5.494911 5.775359 34 H 2.920568 4.144660 4.791461 4.200023 5.144833 35 H 4.591940 3.872092 4.137012 5.609761 5.020874 36 H 3.401996 3.024835 5.370206 4.180814 3.866253 37 H 4.567907 4.646863 4.298990 5.525299 5.589956 38 H 4.069964 2.962506 4.982152 5.135584 4.286787 39 H 3.349317 1.081374 6.697626 3.865801 2.143268 40 H 2.153121 3.866120 8.673007 1.081712 3.409190 41 H 3.836852 2.164240 8.986552 3.399069 1.082249 42 H 3.750607 4.849244 7.111787 4.455919 5.429904 43 H 7.587267 8.375437 2.216547 8.920673 9.618393 44 H 5.899035 5.053677 7.998696 6.502410 5.724102 45 H 9.284460 9.619133 2.744391 10.647159 10.950984 46 H 7.431302 6.736280 2.682706 8.697322 8.099532 47 H 11.300976 11.274512 4.658008 12.667081 12.647593 48 H 9.855066 8.958933 4.636852 11.098183 10.294772 21 22 23 24 25 21 C 0.000000 22 C 6.889631 0.000000 23 C 5.165270 8.868492 0.000000 24 C 7.838129 2.542018 9.862951 0.000000 25 C 2.098866 7.695945 5.780946 7.981644 0.000000 26 C 8.896247 3.031297 11.159978 1.404877 9.114356 27 C 7.990738 3.782096 9.849418 1.404113 7.776967 28 C 9.933120 4.415099 12.279183 2.429170 9.938059 29 C 9.128664 4.963882 11.097094 2.428818 8.723225 30 C 10.045778 5.227270 12.258957 2.810755 9.766476 31 C 11.271550 6.632129 13.539053 4.239730 10.842090 32 H 5.002368 4.215563 4.836648 5.696059 6.108170 33 H 3.203797 3.854995 6.155327 4.671327 3.872623 34 H 2.653204 4.610635 5.136939 6.056165 4.151194 35 H 6.457624 4.905520 5.758265 4.943116 6.601756 36 H 6.226871 5.797400 4.347535 6.425883 6.687267 37 H 7.057890 4.636437 5.951537 5.359668 7.665342 38 H 3.722416 5.714531 5.186366 5.678473 3.206038 39 H 4.758628 7.345151 3.366389 7.530146 4.416223 40 H 5.123426 8.510499 2.160513 10.016289 6.443287 41 H 5.871611 9.474060 2.143439 9.928143 5.711353 42 H 1.079033 6.950812 5.234772 8.220180 3.155464 43 H 7.617708 1.078115 9.831155 2.949094 8.492631 44 H 3.141433 8.517149 6.395761 8.550311 1.079180 45 H 9.059134 2.734466 11.387750 2.164148 9.503966 46 H 7.380007 4.051373 8.958588 2.147919 7.055747 47 H 10.790593 5.071953 13.262024 3.409807 10.856924 48 H 9.444802 5.903520 11.263483 3.409385 8.810588 26 27 28 29 30 26 C 0.000000 27 C 2.414051 0.000000 28 C 1.385790 2.789448 0.000000 29 C 2.787993 1.387380 2.425113 0.000000 30 C 2.415367 2.416217 1.403935 1.402359 0.000000 31 C 3.721666 3.723785 2.455062 2.455618 1.428976 32 H 6.813340 6.160384 8.084815 7.541305 8.411608 33 H 5.770627 4.962657 6.870138 6.205114 7.065108 34 H 7.092206 6.512111 8.311811 7.821784 8.642325 35 H 6.273316 4.749760 7.219504 5.937820 7.082918 36 H 7.710094 6.416632 8.776768 7.660837 8.763079 37 H 6.506194 5.574073 7.608847 6.825827 7.756064 38 H 7.014450 5.328164 7.873670 6.410960 7.617684 39 H 8.920018 7.154290 9.822678 8.245529 9.529405 40 H 11.176183 10.300310 12.423747 11.639765 12.644606 41 H 11.307255 9.611167 12.261250 10.710690 11.996907 42 H 9.208624 8.534937 10.325170 9.727818 10.569214 43 H 2.923710 4.322927 4.258676 5.322587 5.304156 44 H 9.681341 8.196940 10.394214 9.022323 10.097727 45 H 1.082884 3.402457 2.128633 3.870740 3.388853 46 H 3.392454 1.081659 3.871082 2.144536 3.397950 47 H 2.145724 3.872273 1.082833 3.406241 2.157627 48 H 3.870934 2.146783 3.406433 1.082944 2.156033 31 32 33 34 35 31 C 0.000000 32 H 9.813120 0.000000 33 H 8.381970 3.275164 0.000000 34 H 10.003672 2.647478 1.773606 0.000000 35 H 8.326167 3.059283 4.266852 4.770223 0.000000 36 H 10.045675 2.494964 4.730684 4.568065 1.773827 37 H 9.066894 2.470090 4.856928 4.903769 1.771376 38 H 8.786713 4.055716 2.596969 3.475181 3.498170 39 H 10.687682 4.309965 4.557475 4.603534 3.565866 40 H 14.008427 4.504787 6.170231 4.679976 6.479832 41 H 13.155553 5.788614 6.627394 6.142273 5.574462 42 H 11.840730 4.962381 3.592817 2.556804 6.885169 43 H 6.638230 5.145756 4.696703 5.388200 5.959719 44 H 11.076926 7.043284 4.765739 5.202237 7.209230 45 H 4.581783 6.840088 5.975220 7.109645 6.731028 46 H 4.597448 5.605229 4.472699 6.013608 3.904340 47 H 2.676196 8.956990 7.758431 9.147929 8.233575 48 H 2.677357 8.072565 6.689695 8.345276 6.155869 36 37 38 39 40 36 H 0.000000 37 H 1.768992 0.000000 38 H 4.014391 4.829873 0.000000 39 H 3.167916 4.713929 2.477494 0.000000 40 H 4.985923 6.172976 6.110216 4.947445 0.000000 41 H 4.524382 6.288242 4.832176 2.490429 4.296550 42 H 6.482687 7.229255 4.545868 5.401913 4.747477 43 H 6.828396 5.594639 6.708437 8.403196 9.338631 44 H 7.385001 8.421469 3.736505 4.828358 7.275224 45 H 8.009711 6.710423 7.536176 9.410412 11.198208 46 H 5.602762 4.978830 4.417628 6.145301 9.562764 47 H 9.754677 8.514978 8.902737 10.875797 13.316356 48 H 7.914125 7.244101 6.495099 8.230267 11.994066 41 42 43 44 45 41 H 0.000000 42 H 6.303238 0.000000 43 H 10.513846 7.606294 0.000000 44 H 6.019063 4.168739 9.314729 0.000000 45 H 11.727348 9.249085 2.265278 10.152269 0.000000 46 H 8.603925 7.990407 4.797686 7.450669 4.296334 47 H 13.306253 11.134534 4.705578 11.319989 2.449933 48 H 10.671389 10.133919 6.341822 8.992020 4.953656 46 47 48 46 H 0.000000 47 H 4.953909 0.000000 48 H 2.474073 4.301033 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): 0.2704696 0.0618079 0.0587746 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 3074.8135564418 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 : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.02D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 5.96D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-23580.chk" B after Tr= -0.000029 0.000035 0.000002 Rot= 1.000000 -0.000014 -0.000001 0.000003 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= 42593472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 215. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2445 781. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 215. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3073 1690. Error on total polarization charges = 0.01314 SCF Done: E(RB3LYP) = -1795.81569954 A.U. after 9 cycles NFock= 9 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 0.000010499 -0.000001496 0.000011282 2 9 -0.000000624 -0.000003060 0.000004782 3 9 0.000001976 0.000000817 -0.000000291 4 8 -0.000013010 0.000012262 0.000006203 5 7 -0.000005891 0.000010194 -0.000010324 6 7 -0.000008378 0.000006516 -0.000000072 7 7 0.000002208 0.000004451 0.000006860 8 7 -0.000011201 -0.000003053 0.000006039 9 7 0.000013748 -0.000009516 -0.000002964 10 6 -0.000001587 -0.000000456 -0.000010264 11 6 0.000004051 -0.000000366 0.000008713 12 6 -0.000004655 -0.000005933 -0.000004710 13 6 0.000003505 -0.000003742 0.000026596 14 6 -0.000001644 0.000003694 0.000008346 15 6 -0.000003085 -0.000001125 -0.000023407 16 6 0.000007916 0.000004918 -0.000018858 17 6 -0.000004813 0.000001354 -0.000006519 18 6 0.000017579 0.000001023 0.000006885 19 6 -0.000008333 0.000000341 -0.000009404 20 6 0.000011120 0.000003596 -0.000004174 21 6 0.000002478 -0.000004573 0.000016935 22 6 -0.000007917 -0.000002328 -0.000007996 23 6 -0.000009350 -0.000007935 0.000015131 24 6 -0.000008481 -0.000002986 -0.000000947 25 6 0.000015860 -0.000008560 -0.000018614 26 6 -0.000006830 0.000002180 0.000002552 27 6 0.000002362 -0.000005421 0.000012679 28 6 0.000008722 0.000002289 -0.000008015 29 6 0.000000667 0.000003507 -0.000011934 30 6 0.000006390 -0.000013208 0.000009800 31 6 -0.000019487 0.000025050 -0.000001671 32 1 -0.000000149 -0.000000099 -0.000001872 33 1 -0.000000758 0.000003704 0.000000689 34 1 0.000003010 -0.000001219 -0.000000603 35 1 0.000000475 -0.000002126 -0.000002362 36 1 -0.000000882 -0.000000781 -0.000001316 37 1 0.000002289 -0.000001260 -0.000001512 38 1 0.000007161 -0.000005711 0.000003584 39 1 -0.000004901 -0.000000611 -0.000002248 40 1 0.000001655 -0.000000561 0.000001623 41 1 0.000001155 0.000000256 0.000000372 42 1 0.000001912 -0.000002655 0.000002093 43 1 -0.000002462 -0.000002055 0.000000937 44 1 -0.000001048 0.000000107 0.000000483 45 1 0.000001682 0.000002874 -0.000001294 46 1 -0.000000488 0.000002428 -0.000002572 47 1 -0.000002750 -0.000000050 -0.000001172 48 1 0.000000303 -0.000000675 0.000002533 ------------------------------------------------------------------- Cartesian Forces: Max 0.000026596 RMS 0.000007486 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000022753 RMS 0.000004222 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= -2.55D-08 DEPred=-3.81D-08 R= 6.68D-01 Trust test= 6.68D-01 RLast= 2.55D-03 DXMaxT set to 2.90D-01 ITU= 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00149 0.00250 0.00395 0.00636 0.00749 Eigenvalues --- 0.00889 0.00983 0.01189 0.01478 0.01543 Eigenvalues --- 0.01618 0.01722 0.01758 0.01926 0.02039 Eigenvalues --- 0.02049 0.02111 0.02118 0.02133 0.02140 Eigenvalues --- 0.02153 0.02156 0.02163 0.02186 0.02194 Eigenvalues --- 0.02226 0.02238 0.02280 0.02284 0.02290 Eigenvalues --- 0.02341 0.02435 0.02463 0.02481 0.02837 Eigenvalues --- 0.03274 0.03720 0.04754 0.04893 0.05170 Eigenvalues --- 0.05496 0.05518 0.05640 0.05893 0.05997 Eigenvalues --- 0.06688 0.08103 0.08320 0.09431 0.12900 Eigenvalues --- 0.14849 0.15738 0.15973 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16004 0.16006 Eigenvalues --- 0.16012 0.16020 0.16075 0.16170 0.17053 Eigenvalues --- 0.17728 0.19204 0.19311 0.21479 0.22056 Eigenvalues --- 0.22445 0.22741 0.22839 0.23655 0.24036 Eigenvalues --- 0.24184 0.24602 0.24705 0.24944 0.24982 Eigenvalues --- 0.24999 0.25050 0.25374 0.25712 0.25970 Eigenvalues --- 0.26170 0.27001 0.27624 0.28596 0.29237 Eigenvalues --- 0.30992 0.31868 0.32384 0.32962 0.34572 Eigenvalues --- 0.34684 0.34731 0.34800 0.34986 0.35223 Eigenvalues --- 0.35315 0.35596 0.35631 0.35646 0.35714 Eigenvalues --- 0.35785 0.35796 0.35848 0.36107 0.36247 Eigenvalues --- 0.36390 0.38727 0.41066 0.41300 0.41470 Eigenvalues --- 0.42148 0.42734 0.43651 0.45036 0.45407 Eigenvalues --- 0.45670 0.46451 0.46984 0.47087 0.47416 Eigenvalues --- 0.47531 0.48121 0.48673 0.48859 0.50414 Eigenvalues --- 0.51045 0.51902 0.53024 0.54554 0.60268 Eigenvalues --- 0.62032 0.65532 1.30069 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-4.02268469D-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: 1.04390 0.19759 -0.20774 -0.03376 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00025203 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33463 0.00001 0.00001 0.00004 0.00005 3.33468 R2 3.25655 -0.00001 0.00000 -0.00003 -0.00003 3.25652 R3 2.58187 0.00000 -0.00000 0.00001 0.00001 2.58188 R4 2.55892 -0.00000 -0.00002 -0.00001 -0.00003 2.55889 R5 2.67700 -0.00001 -0.00001 -0.00002 -0.00002 2.67698 R6 1.84129 -0.00001 0.00000 -0.00001 -0.00001 1.84128 R7 2.57116 -0.00000 -0.00001 -0.00001 -0.00002 2.57114 R8 2.75672 -0.00000 0.00000 -0.00001 -0.00000 2.75672 R9 2.54531 -0.00000 0.00001 -0.00000 0.00001 2.54532 R10 2.44877 0.00000 -0.00000 0.00000 0.00000 2.44877 R11 2.61235 0.00001 -0.00000 0.00003 0.00003 2.61238 R12 2.50261 -0.00001 0.00001 -0.00002 -0.00001 2.50260 R13 2.50261 0.00000 -0.00001 0.00001 0.00001 2.50262 R14 2.56518 0.00002 -0.00001 0.00003 0.00003 2.56521 R15 2.18540 0.00001 0.00000 0.00001 0.00001 2.18542 R16 2.97271 0.00000 -0.00000 0.00002 0.00002 2.97273 R17 2.93634 -0.00001 0.00000 -0.00002 -0.00001 2.93633 R18 2.91743 0.00000 -0.00000 -0.00001 -0.00001 2.91742 R19 2.90837 -0.00000 -0.00000 -0.00001 -0.00001 2.90836 R20 2.85696 -0.00000 -0.00000 -0.00001 -0.00001 2.85695 R21 2.06305 -0.00000 -0.00000 -0.00001 -0.00001 2.06304 R22 2.06055 0.00000 -0.00000 -0.00000 -0.00000 2.06055 R23 2.05570 -0.00000 -0.00000 -0.00000 -0.00000 2.05569 R24 2.63659 -0.00001 -0.00000 -0.00002 -0.00003 2.63656 R25 2.64394 0.00001 -0.00000 0.00002 0.00002 2.64396 R26 2.05785 0.00000 0.00000 0.00001 0.00001 2.05785 R27 2.06257 0.00000 -0.00000 -0.00000 -0.00000 2.06257 R28 2.06363 0.00000 -0.00000 0.00000 0.00000 2.06364 R29 2.61716 0.00001 -0.00001 0.00001 0.00000 2.61717 R30 2.63193 -0.00001 -0.00000 -0.00002 -0.00002 2.63191 R31 2.04350 -0.00000 0.00000 -0.00000 -0.00000 2.04350 R32 2.59398 -0.00000 0.00000 -0.00001 -0.00001 2.59397 R33 2.78582 -0.00000 0.00000 -0.00001 -0.00001 2.78581 R34 2.61748 -0.00001 0.00001 -0.00001 -0.00000 2.61748 R35 2.04414 0.00000 0.00000 0.00000 0.00000 2.04414 R36 2.61561 0.00001 0.00000 0.00002 0.00002 2.61564 R37 2.04515 -0.00000 0.00000 0.00000 0.00000 2.04516 R38 2.03908 0.00000 -0.00000 -0.00000 -0.00000 2.03907 R39 2.03734 -0.00000 -0.00000 -0.00000 -0.00000 2.03734 R40 2.65483 0.00000 0.00000 0.00001 0.00001 2.65484 R41 2.65339 -0.00000 0.00000 -0.00001 -0.00000 2.65338 R42 2.03935 0.00000 -0.00000 0.00000 -0.00000 2.03935 R43 2.61876 0.00001 0.00000 0.00002 0.00002 2.61878 R44 2.04635 -0.00000 -0.00000 -0.00001 -0.00001 2.04634 R45 2.62177 0.00000 -0.00000 0.00000 0.00000 2.62177 R46 2.04404 0.00000 -0.00000 0.00000 0.00000 2.04404 R47 2.65305 -0.00000 0.00000 -0.00001 -0.00001 2.65305 R48 2.04626 -0.00000 -0.00000 -0.00001 -0.00001 2.04625 R49 2.65007 0.00000 0.00000 0.00001 0.00001 2.65008 R50 2.04647 -0.00000 -0.00000 -0.00001 -0.00001 2.04646 R51 2.70037 0.00000 -0.00000 -0.00001 -0.00001 2.70036 A1 1.55737 0.00000 -0.00001 -0.00000 -0.00001 1.55736 A2 1.89138 0.00000 -0.00002 0.00002 -0.00000 1.89138 A3 2.10436 -0.00001 0.00002 -0.00002 0.00000 2.10437 A4 1.90472 0.00001 -0.00001 0.00002 0.00001 1.90473 A5 2.27410 -0.00000 -0.00001 0.00000 -0.00001 2.27409 A6 1.96728 0.00000 -0.00000 -0.00000 -0.00001 1.96727 A7 1.79677 -0.00000 -0.00000 0.00001 0.00001 1.79678 A8 1.79769 0.00000 -0.00002 0.00001 -0.00001 1.79768 A9 1.87066 0.00000 -0.00001 0.00003 0.00002 1.87068 A10 1.90284 -0.00001 0.00002 -0.00003 -0.00000 1.90284 A11 1.92630 0.00000 0.00001 -0.00001 -0.00001 1.92629 A12 1.92224 0.00000 -0.00000 -0.00001 -0.00002 1.92222 A13 1.90620 0.00000 -0.00002 0.00004 0.00002 1.90622 A14 1.93457 0.00000 0.00000 -0.00001 -0.00001 1.93456 A15 1.94742 0.00000 -0.00001 0.00002 0.00002 1.94744 A16 1.98075 0.00000 -0.00001 0.00001 -0.00000 1.98075 A17 1.85422 -0.00000 -0.00001 -0.00001 -0.00002 1.85420 A18 1.92092 -0.00000 -0.00001 -0.00001 -0.00001 1.92091 A19 1.89146 -0.00000 0.00001 -0.00002 -0.00001 1.89145 A20 1.86390 0.00000 0.00002 0.00001 0.00003 1.86392 A21 1.96143 -0.00001 0.00001 -0.00004 -0.00003 1.96140 A22 1.88750 -0.00000 0.00002 -0.00003 -0.00001 1.88749 A23 1.87249 0.00001 -0.00002 0.00004 0.00003 1.87252 A24 1.89388 0.00001 -0.00001 0.00001 0.00000 1.89389 A25 1.94425 0.00000 -0.00000 0.00002 0.00002 1.94427 A26 1.90285 -0.00000 0.00000 -0.00001 -0.00001 1.90285 A27 2.15279 0.00001 -0.00000 0.00005 0.00005 2.15284 A28 2.10794 -0.00001 -0.00000 -0.00002 -0.00003 2.10791 A29 2.02239 -0.00001 0.00000 -0.00002 -0.00002 2.02237 A30 1.92998 0.00000 0.00000 0.00003 0.00004 1.93001 A31 1.93299 0.00000 -0.00000 0.00000 0.00000 1.93299 A32 1.91497 0.00000 -0.00001 -0.00001 -0.00001 1.91495 A33 1.90036 -0.00000 0.00000 -0.00001 -0.00000 1.90036 A34 1.89578 -0.00000 0.00000 -0.00002 -0.00002 1.89577 A35 1.88887 -0.00000 0.00000 -0.00000 -0.00000 1.88887 A36 1.97686 -0.00000 0.00001 -0.00001 -0.00000 1.97686 A37 2.10236 -0.00001 0.00001 -0.00003 -0.00002 2.10234 A38 2.20338 0.00001 -0.00001 0.00004 0.00003 2.20341 A39 2.08469 0.00000 -0.00000 0.00000 -0.00000 2.08469 A40 2.03258 -0.00001 0.00000 -0.00002 -0.00002 2.03257 A41 2.16591 0.00001 -0.00000 0.00002 0.00002 2.16593 A42 2.13566 0.00000 -0.00000 0.00001 0.00001 2.13567 A43 2.06136 0.00000 0.00000 0.00003 0.00003 2.06139 A44 2.08612 -0.00001 0.00000 -0.00004 -0.00004 2.08609 A45 1.99616 -0.00000 0.00000 -0.00000 -0.00000 1.99616 A46 2.08009 -0.00000 -0.00000 0.00000 -0.00000 2.08009 A47 2.20692 0.00000 0.00000 0.00000 0.00000 2.20693 A48 2.04369 0.00000 0.00000 0.00001 0.00001 2.04370 A49 2.11364 -0.00000 0.00000 -0.00001 -0.00001 2.11363 A50 2.12585 0.00000 -0.00001 0.00001 -0.00000 2.12585 A51 2.06549 0.00000 0.00000 0.00001 0.00001 2.06550 A52 2.11971 -0.00000 0.00000 -0.00001 -0.00001 2.11970 A53 2.09798 0.00000 -0.00001 0.00000 -0.00000 2.09798 A54 1.92728 -0.00001 0.00002 -0.00002 -0.00000 1.92727 A55 2.14721 0.00000 -0.00002 -0.00001 -0.00003 2.14718 A56 2.20868 0.00001 -0.00000 0.00004 0.00003 2.20872 A57 1.92706 0.00000 0.00000 0.00002 0.00002 1.92709 A58 2.10297 -0.00001 -0.00001 -0.00003 -0.00004 2.10293 A59 2.25315 0.00000 0.00000 0.00002 0.00002 2.25317 A60 2.06643 0.00000 0.00000 0.00002 0.00002 2.06645 A61 2.08354 0.00000 0.00000 0.00000 0.00001 2.08354 A62 2.13322 -0.00000 -0.00001 -0.00002 -0.00003 2.13319 A63 2.12324 0.00000 0.00001 0.00002 0.00002 2.12326 A64 2.09175 -0.00000 -0.00001 -0.00000 -0.00001 2.09174 A65 2.06820 -0.00000 0.00000 -0.00001 -0.00001 2.06819 A66 1.99830 -0.00000 0.00001 -0.00002 -0.00000 1.99830 A67 2.12640 0.00000 -0.00001 0.00001 -0.00000 2.12640 A68 2.15848 0.00000 -0.00000 0.00001 0.00001 2.15848 A69 2.11225 0.00000 0.00000 0.00001 0.00001 2.11226 A70 2.10044 0.00000 0.00000 0.00001 0.00001 2.10045 A71 2.07046 -0.00000 -0.00000 -0.00002 -0.00002 2.07045 A72 2.11070 0.00001 -0.00000 0.00002 0.00002 2.11072 A73 2.07672 -0.00000 -0.00001 0.00001 0.00000 2.07672 A74 2.09576 -0.00000 0.00001 -0.00003 -0.00002 2.09574 A75 2.09350 0.00000 -0.00000 -0.00001 -0.00001 2.09349 A76 2.09848 -0.00000 0.00000 -0.00001 -0.00000 2.09848 A77 2.09119 0.00000 -0.00000 0.00001 0.00001 2.09121 A78 2.09471 -0.00000 -0.00000 -0.00001 -0.00001 2.09470 A79 2.09772 0.00000 0.00000 0.00001 0.00001 2.09772 A80 2.09076 0.00000 -0.00000 0.00001 0.00001 2.09076 A81 2.08699 -0.00000 0.00000 0.00001 0.00001 2.08701 A82 2.09674 0.00000 -0.00000 -0.00000 -0.00000 2.09673 A83 2.09946 -0.00000 -0.00000 -0.00001 -0.00001 2.09945 A84 3.14064 -0.00001 -0.00015 -0.00002 -0.00017 3.14046 A85 3.14073 0.00002 0.00003 0.00043 0.00047 3.14120 D1 0.00890 -0.00000 0.00002 -0.00005 -0.00002 0.00887 D2 3.11612 0.00000 0.00001 -0.00004 -0.00003 3.11609 D3 -0.00627 0.00000 -0.00002 0.00005 0.00003 -0.00623 D4 3.13224 0.00000 0.00001 0.00004 0.00005 3.13229 D5 -2.75946 0.00001 -0.00019 0.00028 0.00009 -2.75937 D6 -0.67913 0.00000 -0.00019 0.00027 0.00007 -0.67906 D7 1.44965 0.00000 -0.00017 0.00023 0.00006 1.44971 D8 3.13941 -0.00000 0.00014 -0.00018 -0.00003 3.13938 D9 -0.00221 -0.00000 0.00004 -0.00016 -0.00012 -0.00233 D10 -1.01319 0.00000 0.00010 0.00001 0.00011 -1.01308 D11 1.07692 -0.00000 0.00011 -0.00002 0.00009 1.07701 D12 3.12713 0.00000 0.00011 -0.00002 0.00009 3.12723 D13 2.12843 0.00000 0.00023 -0.00001 0.00022 2.12865 D14 -2.06464 -0.00000 0.00024 -0.00004 0.00020 -2.06444 D15 -0.01443 0.00000 0.00024 -0.00004 0.00020 -0.01423 D16 -0.00147 0.00001 -0.00002 0.00013 0.00010 -0.00136 D17 -3.13786 0.00000 -0.00003 0.00006 0.00004 -3.13782 D18 3.14009 0.00001 -0.00014 0.00014 0.00001 3.14010 D19 0.00371 0.00000 -0.00014 0.00008 -0.00006 0.00365 D20 -0.00892 0.00000 -0.00003 0.00004 0.00001 -0.00891 D21 -3.11378 0.00000 -0.00001 0.00002 0.00001 -3.11376 D22 0.00401 -0.00000 0.00001 0.00000 0.00002 0.00402 D23 -3.13444 -0.00000 0.00001 -0.00001 0.00000 -3.13443 D24 0.00525 0.00000 -0.00005 0.00015 0.00010 0.00535 D25 -3.14022 0.00000 -0.00000 0.00003 0.00003 -3.14019 D26 0.00436 -0.00000 -0.00001 -0.00003 -0.00004 0.00432 D27 3.14052 0.00000 -0.00000 0.00004 0.00003 3.14055 D28 -0.00614 0.00000 0.00004 -0.00008 -0.00004 -0.00618 D29 3.13942 0.00000 -0.00001 0.00004 0.00003 3.13945 D30 -0.90141 -0.00000 -0.00000 -0.00009 -0.00009 -0.90150 D31 1.28086 -0.00000 -0.00002 -0.00007 -0.00009 1.28076 D32 -2.95950 -0.00000 -0.00001 -0.00007 -0.00007 -2.95958 D33 -2.96920 0.00000 -0.00002 -0.00007 -0.00009 -2.96929 D34 -0.78694 0.00000 -0.00004 -0.00005 -0.00009 -0.78703 D35 1.25589 0.00000 -0.00002 -0.00004 -0.00007 1.25582 D36 1.18560 -0.00000 -0.00001 -0.00007 -0.00008 1.18553 D37 -2.91532 -0.00000 -0.00003 -0.00005 -0.00008 -2.91540 D38 -0.87249 0.00000 -0.00001 -0.00005 -0.00006 -0.87255 D39 1.14844 -0.00000 0.00008 -0.00009 -0.00001 1.14843 D40 -0.93796 0.00000 0.00006 -0.00003 0.00002 -0.93793 D41 -3.03284 -0.00000 0.00006 -0.00005 0.00002 -3.03282 D42 -3.08682 -0.00000 0.00008 -0.00008 -0.00000 -3.08682 D43 1.10997 0.00000 0.00005 -0.00002 0.00003 1.11000 D44 -0.98491 -0.00000 0.00006 -0.00003 0.00002 -0.98488 D45 -0.97534 -0.00000 0.00006 -0.00005 0.00001 -0.97533 D46 -3.06174 0.00000 0.00003 0.00001 0.00004 -3.06170 D47 1.12657 0.00000 0.00004 -0.00000 0.00003 1.12660 D48 -3.09431 0.00000 0.00008 -0.00004 0.00004 -3.09427 D49 0.05994 0.00000 0.00011 -0.00004 0.00007 0.06000 D50 1.13658 -0.00000 0.00010 -0.00009 0.00001 1.13659 D51 -1.99236 -0.00000 0.00013 -0.00009 0.00004 -1.99232 D52 -0.98435 -0.00000 0.00011 -0.00009 0.00003 -0.98432 D53 2.16990 -0.00000 0.00014 -0.00009 0.00005 2.16995 D54 1.12789 0.00000 -0.00002 -0.00012 -0.00014 1.12775 D55 -0.98035 -0.00000 -0.00002 -0.00014 -0.00016 -0.98051 D56 -3.06449 -0.00000 -0.00002 -0.00013 -0.00015 -3.06463 D57 -1.08731 -0.00000 0.00000 -0.00014 -0.00014 -1.08745 D58 3.08764 -0.00000 -0.00000 -0.00016 -0.00016 3.08747 D59 1.00350 -0.00000 0.00000 -0.00015 -0.00015 1.00335 D60 -3.11971 0.00000 -0.00002 -0.00014 -0.00016 -3.11987 D61 1.05524 -0.00000 -0.00003 -0.00015 -0.00018 1.05506 D62 -1.02890 -0.00000 -0.00002 -0.00015 -0.00017 -1.02906 D63 1.92183 0.00000 -0.00004 0.00015 0.00011 1.92194 D64 -1.25892 0.00000 -0.00005 0.00017 0.00011 -1.25881 D65 -2.16493 0.00000 -0.00005 0.00018 0.00013 -2.16480 D66 0.93751 0.00000 -0.00007 0.00020 0.00013 0.93763 D67 -0.11534 0.00000 -0.00003 0.00016 0.00012 -0.11522 D68 2.98710 0.00000 -0.00005 0.00017 0.00012 2.98722 D69 0.00968 -0.00000 0.00001 0.00000 0.00001 0.00970 D70 -3.13316 -0.00000 0.00002 0.00000 0.00002 -3.13315 D71 3.13919 -0.00000 -0.00002 0.00001 -0.00001 3.13918 D72 -0.00366 -0.00000 -0.00001 0.00000 -0.00001 -0.00366 D73 3.13316 0.00000 -0.00001 -0.00000 -0.00001 3.13315 D74 0.00109 0.00000 -0.00001 0.00001 -0.00001 0.00108 D75 0.00332 0.00000 0.00001 -0.00000 0.00001 0.00333 D76 -3.12875 0.00000 0.00001 0.00000 0.00002 -3.12874 D77 -3.14105 0.00000 0.00001 0.00000 0.00001 -3.14104 D78 0.00127 0.00000 0.00001 0.00000 0.00001 0.00128 D79 0.00176 0.00000 -0.00000 0.00000 0.00000 0.00176 D80 -3.13910 0.00000 -0.00000 0.00001 0.00001 -3.13910 D81 -0.00120 -0.00000 -0.00001 -0.00000 -0.00001 -0.00121 D82 -3.14084 -0.00000 -0.00000 0.00000 0.00000 -3.14084 D83 3.13075 -0.00000 -0.00001 -0.00001 -0.00002 3.13073 D84 -0.00889 -0.00000 0.00000 -0.00001 -0.00001 -0.00890 D85 0.00284 0.00000 0.00000 -0.00004 -0.00003 0.00280 D86 -3.13533 -0.00000 -0.00002 -0.00003 -0.00005 -3.13538 D87 3.14101 0.00000 0.00001 -0.00003 -0.00002 3.14099 D88 0.00284 -0.00000 -0.00002 -0.00002 -0.00004 0.00281 D89 -3.02782 -0.00000 -0.00019 -0.00026 -0.00045 -3.02827 D90 0.11483 -0.00000 -0.00020 -0.00026 -0.00047 0.11437 D91 0.11734 -0.00000 -0.00019 -0.00027 -0.00047 0.11688 D92 -3.02320 -0.00000 -0.00020 -0.00028 -0.00048 -3.02368 D93 -3.14154 0.00000 -0.00001 0.00001 -0.00000 -3.14154 D94 0.00065 -0.00000 0.00001 -0.00001 -0.00001 0.00064 D95 -0.00069 0.00000 -0.00001 0.00001 -0.00000 -0.00069 D96 3.14150 -0.00000 0.00001 -0.00001 -0.00001 3.14150 D97 3.14129 -0.00000 0.00001 -0.00001 0.00000 3.14129 D98 -0.00090 0.00000 -0.00000 0.00001 0.00001 -0.00090 D99 -0.00223 -0.00000 0.00001 -0.00001 -0.00001 -0.00224 D100 3.13876 0.00000 -0.00001 0.00001 -0.00000 3.13876 D101 -3.13580 -0.00000 -0.00002 -0.00002 -0.00004 -3.13583 D102 0.01379 -0.00000 -0.00003 -0.00004 -0.00007 0.01373 D103 0.00476 -0.00000 -0.00001 -0.00002 -0.00002 0.00474 D104 -3.12884 -0.00000 -0.00002 -0.00003 -0.00005 -3.12889 D105 3.13663 0.00000 0.00001 0.00002 0.00003 3.13666 D106 -0.00391 0.00000 0.00002 0.00003 0.00004 -0.00387 D107 -0.00394 0.00000 0.00000 0.00001 0.00002 -0.00392 D108 3.13871 0.00000 0.00001 0.00002 0.00003 3.13873 D109 -0.00245 0.00000 0.00000 0.00001 0.00001 -0.00244 D110 -3.13991 -0.00000 -0.00000 -0.00000 -0.00000 -3.13992 D111 3.13128 0.00000 0.00002 0.00003 0.00004 3.13132 D112 -0.00618 0.00000 0.00001 0.00002 0.00003 -0.00616 D113 0.00084 -0.00000 0.00000 -0.00001 -0.00001 0.00083 D114 -3.13988 -0.00000 -0.00000 -0.00001 -0.00001 -3.13988 D115 3.14137 -0.00000 -0.00000 -0.00001 -0.00002 3.14135 D116 0.00065 -0.00000 -0.00000 -0.00001 -0.00002 0.00063 D117 -0.00075 -0.00000 -0.00000 -0.00000 -0.00000 -0.00075 D118 -3.14143 -0.00000 -0.00000 -0.00002 -0.00002 -3.14145 D119 3.13673 0.00000 0.00001 0.00001 0.00001 3.13674 D120 -0.00395 -0.00000 0.00000 -0.00001 -0.00000 -0.00395 D121 0.00155 0.00000 -0.00000 0.00000 -0.00000 0.00155 D122 -3.14096 0.00000 -0.00000 0.00002 0.00002 -3.14094 D123 -3.14092 0.00000 -0.00000 -0.00000 -0.00000 -3.14092 D124 -0.00024 0.00000 -0.00000 0.00002 0.00001 -0.00022 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001554 0.001800 YES RMS Displacement 0.000252 0.001200 YES Predicted change in Energy=-1.930084D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,15) 1.7646 -DE/DX = 0.0 ! ! R2 R(1,22) 1.7233 -DE/DX = 0.0 ! ! R3 R(2,16) 1.3663 -DE/DX = 0.0 ! ! R4 R(3,23) 1.3541 -DE/DX = 0.0 ! ! R5 R(4,10) 1.4166 -DE/DX = 0.0 ! ! R6 R(4,38) 0.9744 -DE/DX = 0.0 ! ! R7 R(5,7) 1.3606 -DE/DX = 0.0 ! ! R8 R(5,12) 1.4588 -DE/DX = 0.0 ! ! R9 R(5,21) 1.3469 -DE/DX = 0.0 ! ! R10 R(6,15) 1.2958 -DE/DX = 0.0 ! ! R11 R(6,18) 1.3824 -DE/DX = 0.0 ! ! R12 R(7,25) 1.3243 -DE/DX = 0.0 ! ! R13 R(8,21) 1.3243 -DE/DX = 0.0 ! ! R14 R(8,25) 1.3574 -DE/DX = 0.0 ! ! R15 R(9,31) 1.1565 -DE/DX = 0.0 ! ! R16 R(10,11) 1.5731 -DE/DX = 0.0 ! ! R17 R(10,12) 1.5538 -DE/DX = 0.0 ! ! R18 R(10,13) 1.5438 -DE/DX = 0.0 ! ! R19 R(11,14) 1.539 -DE/DX = 0.0 ! ! R20 R(11,15) 1.5118 -DE/DX = 0.0 ! ! R21 R(11,32) 1.0917 -DE/DX = 0.0 ! ! R22 R(12,33) 1.0904 -DE/DX = 0.0 ! ! R23 R(12,34) 1.0878 -DE/DX = 0.0 ! ! R24 R(13,16) 1.3952 -DE/DX = 0.0 ! ! R25 R(13,17) 1.3991 -DE/DX = 0.0 ! ! R26 R(14,35) 1.089 -DE/DX = 0.0 ! ! R27 R(14,36) 1.0915 -DE/DX = 0.0 ! ! R28 R(14,37) 1.092 -DE/DX = 0.0 ! ! R29 R(16,19) 1.3849 -DE/DX = 0.0 ! ! R30 R(17,20) 1.3928 -DE/DX = 0.0 ! ! R31 R(17,39) 1.0814 -DE/DX = 0.0 ! ! R32 R(18,22) 1.3727 -DE/DX = 0.0 ! ! R33 R(18,24) 1.4742 -DE/DX = 0.0 ! ! R34 R(19,23) 1.3851 -DE/DX = 0.0 ! ! R35 R(19,40) 1.0817 -DE/DX = 0.0 ! ! R36 R(20,23) 1.3841 -DE/DX = 0.0 ! ! R37 R(20,41) 1.0822 -DE/DX = 0.0 ! ! R38 R(21,42) 1.079 -DE/DX = 0.0 ! ! R39 R(22,43) 1.0781 -DE/DX = 0.0 ! ! R40 R(24,26) 1.4049 -DE/DX = 0.0 ! ! R41 R(24,27) 1.4041 -DE/DX = 0.0 ! ! R42 R(25,44) 1.0792 -DE/DX = 0.0 ! ! R43 R(26,28) 1.3858 -DE/DX = 0.0 ! ! R44 R(26,45) 1.0829 -DE/DX = 0.0 ! ! R45 R(27,29) 1.3874 -DE/DX = 0.0 ! ! R46 R(27,46) 1.0817 -DE/DX = 0.0 ! ! R47 R(28,30) 1.4039 -DE/DX = 0.0 ! ! R48 R(28,47) 1.0828 -DE/DX = 0.0 ! ! R49 R(29,30) 1.4024 -DE/DX = 0.0 ! ! R50 R(29,48) 1.0829 -DE/DX = 0.0 ! ! R51 R(30,31) 1.429 -DE/DX = 0.0 ! ! A1 A(15,1,22) 89.2305 -DE/DX = 0.0 ! ! A2 A(10,4,38) 108.3681 -DE/DX = 0.0 ! ! A3 A(7,5,12) 120.5711 -DE/DX = 0.0 ! ! A4 A(7,5,21) 109.1327 -DE/DX = 0.0 ! ! A5 A(12,5,21) 130.2963 -DE/DX = 0.0 ! ! A6 A(15,6,18) 112.7167 -DE/DX = 0.0 ! ! A7 A(5,7,25) 102.9474 -DE/DX = 0.0 ! ! A8 A(21,8,25) 102.9998 -DE/DX = 0.0 ! ! A9 A(4,10,11) 107.1811 -DE/DX = 0.0 ! ! A10 A(4,10,12) 109.025 -DE/DX = 0.0 ! ! A11 A(4,10,13) 110.3688 -DE/DX = 0.0 ! ! A12 A(11,10,12) 110.1362 -DE/DX = 0.0 ! ! A13 A(11,10,13) 109.2173 -DE/DX = 0.0 ! ! A14 A(12,10,13) 110.8424 -DE/DX = 0.0 ! ! A15 A(10,11,14) 111.5791 -DE/DX = 0.0 ! ! A16 A(10,11,15) 113.4888 -DE/DX = 0.0 ! ! A17 A(10,11,32) 106.2392 -DE/DX = 0.0 ! ! A18 A(14,11,15) 110.0605 -DE/DX = 0.0 ! ! A19 A(14,11,32) 108.3727 -DE/DX = 0.0 ! ! A20 A(15,11,32) 106.7934 -DE/DX = 0.0 ! ! A21 A(5,12,10) 112.3817 -DE/DX = 0.0 ! ! A22 A(5,12,33) 108.1456 -DE/DX = 0.0 ! ! A23 A(5,12,34) 107.2858 -DE/DX = 0.0 ! ! A24 A(10,12,33) 108.5114 -DE/DX = 0.0 ! ! A25 A(10,12,34) 111.3972 -DE/DX = 0.0 ! ! A26 A(33,12,34) 109.0254 -DE/DX = 0.0 ! ! A27 A(10,13,16) 123.3457 -DE/DX = 0.0 ! ! A28 A(10,13,17) 120.776 -DE/DX = 0.0 ! ! A29 A(16,13,17) 115.8747 -DE/DX = 0.0 ! ! A30 A(11,14,35) 110.5797 -DE/DX = 0.0 ! ! A31 A(11,14,36) 110.7521 -DE/DX = 0.0 ! ! A32 A(11,14,37) 109.7196 -DE/DX = 0.0 ! ! A33 A(35,14,36) 108.8827 -DE/DX = 0.0 ! ! A34 A(35,14,37) 108.6203 -DE/DX = 0.0 ! ! A35 A(36,14,37) 108.2244 -DE/DX = 0.0 ! ! A36 A(1,15,6) 113.2659 -DE/DX = 0.0 ! ! A37 A(1,15,11) 120.4564 -DE/DX = 0.0 ! ! A38 A(6,15,11) 126.2445 -DE/DX = 0.0 ! ! A39 A(2,16,13) 119.4439 -DE/DX = 0.0 ! ! A40 A(2,16,19) 116.4583 -DE/DX = 0.0 ! ! A41 A(13,16,19) 124.0978 -DE/DX = 0.0 ! ! A42 A(13,17,20) 122.3642 -DE/DX = 0.0 ! ! A43 A(13,17,39) 118.1074 -DE/DX = 0.0 ! ! A44 A(20,17,39) 119.5261 -DE/DX = 0.0 ! ! A45 A(6,18,22) 114.3716 -DE/DX = 0.0 ! ! A46 A(6,18,24) 119.1806 -DE/DX = 0.0 ! ! A47 A(22,18,24) 126.4475 -DE/DX = 0.0 ! ! A48 A(16,19,23) 117.0949 -DE/DX = 0.0 ! ! A49 A(16,19,40) 121.1026 -DE/DX = 0.0 ! ! A50 A(23,19,40) 121.8025 -DE/DX = 0.0 ! ! A51 A(17,20,23) 118.3439 -DE/DX = 0.0 ! ! A52 A(17,20,41) 121.4504 -DE/DX = 0.0 ! ! A53 A(23,20,41) 120.2057 -DE/DX = 0.0 ! ! A54 A(5,21,8) 110.4248 -DE/DX = 0.0 ! ! A55 A(5,21,42) 123.0262 -DE/DX = 0.0 ! ! A56 A(8,21,42) 126.5483 -DE/DX = 0.0 ! ! A57 A(1,22,18) 110.4125 -DE/DX = 0.0 ! ! A58 A(1,22,43) 120.4912 -DE/DX = 0.0 ! ! A59 A(18,22,43) 129.096 -DE/DX = 0.0 ! ! A60 A(3,23,19) 118.3978 -DE/DX = 0.0 ! ! A61 A(3,23,20) 119.3779 -DE/DX = 0.0 ! ! A62 A(19,23,20) 122.2243 -DE/DX = 0.0 ! ! A63 A(18,24,26) 121.6525 -DE/DX = 0.0 ! ! A64 A(18,24,27) 119.8485 -DE/DX = 0.0 ! ! A65 A(26,24,27) 118.499 -DE/DX = 0.0 ! ! A66 A(7,25,8) 114.4943 -DE/DX = 0.0 ! ! A67 A(7,25,44) 121.8336 -DE/DX = 0.0 ! ! A68 A(8,25,44) 123.6718 -DE/DX = 0.0 ! ! A69 A(24,26,28) 121.0232 -DE/DX = 0.0 ! ! A70 A(24,26,45) 120.3464 -DE/DX = 0.0 ! ! A71 A(28,26,45) 118.6289 -DE/DX = 0.0 ! ! A72 A(24,27,29) 120.9344 -DE/DX = 0.0 ! ! A73 A(24,27,46) 118.9873 -DE/DX = 0.0 ! ! A74 A(29,27,46) 120.0783 -DE/DX = 0.0 ! ! A75 A(26,28,30) 119.9488 -DE/DX = 0.0 ! ! A76 A(26,28,47) 120.2341 -DE/DX = 0.0 ! ! A77 A(30,28,47) 119.8166 -DE/DX = 0.0 ! ! A78 A(27,29,30) 120.0181 -DE/DX = 0.0 ! ! A79 A(27,29,48) 120.1902 -DE/DX = 0.0 ! ! A80 A(30,29,48) 119.7916 -DE/DX = 0.0 ! ! A81 A(28,30,29) 119.5759 -DE/DX = 0.0 ! ! A82 A(28,30,31) 120.1342 -DE/DX = 0.0 ! ! A83 A(29,30,31) 120.2899 -DE/DX = 0.0 ! ! A84 L(9,31,30,47,-1) 179.9453 -DE/DX = 0.0 ! ! A85 L(9,31,30,47,-2) 179.9505 -DE/DX = 0.0 ! ! D1 D(22,1,15,6) 0.5097 -DE/DX = 0.0 ! ! D2 D(22,1,15,11) 178.5405 -DE/DX = 0.0 ! ! D3 D(15,1,22,18) -0.359 -DE/DX = 0.0 ! ! D4 D(15,1,22,43) 179.4644 -DE/DX = 0.0 ! ! D5 D(38,4,10,11) -158.1054 -DE/DX = 0.0 ! ! D6 D(38,4,10,12) -38.9115 -DE/DX = 0.0 ! ! D7 D(38,4,10,13) 83.0589 -DE/DX = 0.0 ! ! D8 D(12,5,7,25) 179.8751 -DE/DX = 0.0 ! ! D9 D(21,5,7,25) -0.1264 -DE/DX = 0.0 ! ! D10 D(7,5,12,10) -58.0518 -DE/DX = 0.0 ! ! D11 D(7,5,12,33) 61.7029 -DE/DX = 0.0 ! ! D12 D(7,5,12,34) 179.1716 -DE/DX = 0.0 ! ! D13 D(21,5,12,10) 121.9501 -DE/DX = 0.0 ! ! D14 D(21,5,12,33) -118.2952 -DE/DX = 0.0 ! ! D15 D(21,5,12,34) -0.8266 -DE/DX = 0.0 ! ! D16 D(7,5,21,8) -0.0841 -DE/DX = 0.0 ! ! D17 D(7,5,21,42) -179.7859 -DE/DX = 0.0 ! ! D18 D(12,5,21,8) 179.9142 -DE/DX = 0.0 ! ! D19 D(12,5,21,42) 0.2124 -DE/DX = 0.0 ! ! D20 D(18,6,15,1) -0.511 -DE/DX = 0.0 ! ! D21 D(18,6,15,11) -178.4062 -DE/DX = 0.0 ! ! D22 D(15,6,18,22) 0.2297 -DE/DX = 0.0 ! ! D23 D(15,6,18,24) -179.59 -DE/DX = 0.0 ! ! D24 D(5,7,25,8) 0.301 -DE/DX = 0.0 ! ! D25 D(5,7,25,44) -179.9216 -DE/DX = 0.0 ! ! D26 D(25,8,21,5) 0.2498 -DE/DX = 0.0 ! ! D27 D(25,8,21,42) 179.9386 -DE/DX = 0.0 ! ! D28 D(21,8,25,7) -0.3515 -DE/DX = 0.0 ! ! D29 D(21,8,25,44) 179.8757 -DE/DX = 0.0 ! ! D30 D(4,10,11,14) -51.6469 -DE/DX = 0.0 ! ! D31 D(4,10,11,15) 73.3877 -DE/DX = 0.0 ! ! D32 D(4,10,11,32) -169.567 -DE/DX = 0.0 ! ! D33 D(12,10,11,14) -170.1228 -DE/DX = 0.0 ! ! D34 D(12,10,11,15) -45.0882 -DE/DX = 0.0 ! ! D35 D(12,10,11,32) 71.9571 -DE/DX = 0.0 ! ! D36 D(13,10,11,14) 67.9301 -DE/DX = 0.0 ! ! D37 D(13,10,11,15) -167.0353 -DE/DX = 0.0 ! ! D38 D(13,10,11,32) -49.99 -DE/DX = 0.0 ! ! D39 D(4,10,12,5) 65.8007 -DE/DX = 0.0 ! ! D40 D(4,10,12,33) -53.741 -DE/DX = 0.0 ! ! D41 D(4,10,12,34) -173.7687 -DE/DX = 0.0 ! ! D42 D(11,10,12,5) -176.8615 -DE/DX = 0.0 ! ! D43 D(11,10,12,33) 63.5967 -DE/DX = 0.0 ! ! D44 D(11,10,12,34) -56.431 -DE/DX = 0.0 ! ! D45 D(13,10,12,5) -55.8827 -DE/DX = 0.0 ! ! D46 D(13,10,12,33) -175.4245 -DE/DX = 0.0 ! ! D47 D(13,10,12,34) 64.5478 -DE/DX = 0.0 ! ! D48 D(4,10,13,16) -177.291 -DE/DX = 0.0 ! ! D49 D(4,10,13,17) 3.4341 -DE/DX = 0.0 ! ! D50 D(11,10,13,16) 65.1212 -DE/DX = 0.0 ! ! D51 D(11,10,13,17) -114.1536 -DE/DX = 0.0 ! ! D52 D(12,10,13,16) -56.3991 -DE/DX = 0.0 ! ! D53 D(12,10,13,17) 124.326 -DE/DX = 0.0 ! ! D54 D(10,11,14,35) 64.6234 -DE/DX = 0.0 ! ! D55 D(10,11,14,36) -56.1701 -DE/DX = 0.0 ! ! D56 D(10,11,14,37) -175.5821 -DE/DX = 0.0 ! ! D57 D(15,11,14,35) -62.298 -DE/DX = 0.0 ! ! D58 D(15,11,14,36) 176.9085 -DE/DX = 0.0 ! ! D59 D(15,11,14,37) 57.4965 -DE/DX = 0.0 ! ! D60 D(32,11,14,35) -178.746 -DE/DX = 0.0 ! ! D61 D(32,11,14,36) 60.4605 -DE/DX = 0.0 ! ! D62 D(32,11,14,37) -58.9514 -DE/DX = 0.0 ! ! D63 D(10,11,15,1) 110.1126 -DE/DX = 0.0 ! ! D64 D(10,11,15,6) -72.1307 -DE/DX = 0.0 ! ! D65 D(14,11,15,1) -124.0414 -DE/DX = 0.0 ! ! D66 D(14,11,15,6) 53.7153 -DE/DX = 0.0 ! ! D67 D(32,11,15,1) -6.6086 -DE/DX = 0.0 ! ! D68 D(32,11,15,6) 171.1481 -DE/DX = 0.0 ! ! D69 D(10,13,16,2) 0.5549 -DE/DX = 0.0 ! ! D70 D(10,13,16,19) -179.517 -DE/DX = 0.0 ! ! D71 D(17,13,16,2) 179.8624 -DE/DX = 0.0 ! ! D72 D(17,13,16,19) -0.2095 -DE/DX = 0.0 ! ! D73 D(10,13,17,20) 179.517 -DE/DX = 0.0 ! ! D74 D(10,13,17,39) 0.0624 -DE/DX = 0.0 ! ! D75 D(16,13,17,20) 0.1903 -DE/DX = 0.0 ! ! D76 D(16,13,17,39) -179.2644 -DE/DX = 0.0 ! ! D77 D(2,16,19,23) -179.9691 -DE/DX = 0.0 ! ! D78 D(2,16,19,40) 0.0728 -DE/DX = 0.0 ! ! D79 D(13,16,19,23) 0.1009 -DE/DX = 0.0 ! ! D80 D(13,16,19,40) -179.8572 -DE/DX = 0.0 ! ! D81 D(13,17,20,23) -0.0685 -DE/DX = 0.0 ! ! D82 D(13,17,20,41) -179.9567 -DE/DX = 0.0 ! ! D83 D(39,17,20,23) 179.3787 -DE/DX = 0.0 ! ! D84 D(39,17,20,41) -0.5095 -DE/DX = 0.0 ! ! D85 D(6,18,22,1) 0.1625 -DE/DX = 0.0 ! ! D86 D(6,18,22,43) -179.6413 -DE/DX = 0.0 ! ! D87 D(24,18,22,1) 179.9668 -DE/DX = 0.0 ! ! D88 D(24,18,22,43) 0.1629 -DE/DX = 0.0 ! ! D89 D(6,18,24,26) -173.481 -DE/DX = 0.0 ! ! D90 D(6,18,24,27) 6.5794 -DE/DX = 0.0 ! ! D91 D(22,18,24,26) 6.7232 -DE/DX = 0.0 ! ! D92 D(22,18,24,27) -173.2164 -DE/DX = 0.0 ! ! D93 D(16,19,23,3) -179.9971 -DE/DX = 0.0 ! ! D94 D(16,19,23,20) 0.0371 -DE/DX = 0.0 ! ! D95 D(40,19,23,3) -0.0393 -DE/DX = 0.0 ! ! D96 D(40,19,23,20) 179.9949 -DE/DX = 0.0 ! ! D97 D(17,20,23,3) 179.9827 -DE/DX = 0.0 ! ! D98 D(17,20,23,19) -0.0518 -DE/DX = 0.0 ! ! D99 D(41,20,23,3) -0.1276 -DE/DX = 0.0 ! ! D100 D(41,20,23,19) 179.8378 -DE/DX = 0.0 ! ! D101 D(18,24,26,28) -179.6679 -DE/DX = 0.0 ! ! D102 D(18,24,26,45) 0.7903 -DE/DX = 0.0 ! ! D103 D(27,24,26,28) 0.2725 -DE/DX = 0.0 ! ! D104 D(27,24,26,45) -179.2693 -DE/DX = 0.0 ! ! D105 D(18,24,27,29) 179.7157 -DE/DX = 0.0 ! ! D106 D(18,24,27,46) -0.2239 -DE/DX = 0.0 ! ! D107 D(26,24,27,29) -0.2258 -DE/DX = 0.0 ! ! D108 D(26,24,27,46) 179.8346 -DE/DX = 0.0 ! ! D109 D(24,26,28,30) -0.1406 -DE/DX = 0.0 ! ! D110 D(24,26,28,47) -179.9038 -DE/DX = 0.0 ! ! D111 D(45,26,28,30) 179.409 -DE/DX = 0.0 ! ! D112 D(45,26,28,47) -0.3543 -DE/DX = 0.0 ! ! D113 D(24,27,29,30) 0.0481 -DE/DX = 0.0 ! ! D114 D(24,27,29,48) -179.9018 -DE/DX = 0.0 ! ! D115 D(46,27,29,30) 179.987 -DE/DX = 0.0 ! ! D116 D(46,27,29,48) 0.0371 -DE/DX = 0.0 ! ! D117 D(26,28,30,29) -0.0428 -DE/DX = 0.0 ! ! D118 D(26,28,30,31) -179.9906 -DE/DX = 0.0 ! ! D119 D(47,28,30,29) 179.7214 -DE/DX = 0.0 ! ! D120 D(47,28,30,31) -0.2264 -DE/DX = 0.0 ! ! D121 D(27,29,30,28) 0.0887 -DE/DX = 0.0 ! ! D122 D(27,29,30,31) -179.9636 -DE/DX = 0.0 ! ! D123 D(48,29,30,28) -179.9612 -DE/DX = 0.0 ! ! D124 D(48,29,30,31) -0.0135 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.738616 -1.715346 2.556853 2 9 0 -3.574074 -1.105046 1.766126 3 9 0 -7.065095 -1.200030 -1.366957 4 8 0 -0.921833 0.282515 -1.321633 5 7 0 -2.125292 2.080082 0.694077 6 7 0 1.557524 -1.018757 0.223697 7 7 0 -1.816625 2.803232 -0.416331 8 7 0 -3.440956 3.834395 0.760689 9 7 0 8.698563 0.941157 -1.607519 10 6 0 -1.584737 -0.207051 -0.169391 11 6 0 -0.889297 -1.561376 0.226574 12 6 0 -1.433808 0.827781 0.979860 13 6 0 -3.074050 -0.471817 -0.478074 14 6 0 -0.803146 -2.524644 -0.970653 15 6 0 0.478353 -1.378370 0.844383 16 6 0 -3.990313 -0.906791 0.479998 17 6 0 -3.579457 -0.296108 -1.770825 18 6 0 2.661207 -0.972631 1.054830 19 6 0 -5.326865 -1.158203 0.218296 20 6 0 -4.914401 -0.534729 -2.088235 21 6 0 -3.096521 2.714692 1.378318 22 6 0 2.403498 -1.317234 2.358313 23 6 0 -5.762927 -0.962090 -1.081675 24 6 0 3.965050 -0.570590 0.496612 25 6 0 -2.634771 3.841145 -0.331398 26 6 0 5.144211 -0.634784 1.257623 27 6 0 4.046140 -0.108683 -0.826868 28 6 0 6.362018 -0.247062 0.721869 29 6 0 5.260470 0.280996 -1.373106 30 6 0 6.429873 0.215797 -0.601835 31 6 0 7.683573 0.616423 -1.158347 32 1 0 -1.521986 -2.017545 0.990424 33 1 0 -0.373838 1.047407 1.110968 34 1 0 -1.834651 0.443371 1.915234 35 1 0 -0.160326 -2.113275 -1.747446 36 1 0 -1.793316 -2.707677 -1.391789 37 1 0 -0.388398 -3.480938 -0.645059 38 1 0 -1.077979 1.242451 -1.381098 39 1 0 -2.897499 0.028617 -2.544683 40 1 0 -5.996040 -1.492322 0.999749 41 1 0 -5.289507 -0.394620 -3.093685 42 1 0 -3.509167 2.336654 2.300881 43 1 0 3.079324 -1.357100 3.197361 44 1 0 -2.643647 4.621442 -1.076842 45 1 0 5.118011 -0.997538 2.277604 46 1 0 3.143530 -0.058594 -1.420814 47 1 0 7.263270 -0.303281 1.319457 48 1 0 5.308890 0.636886 -2.394754 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.426851 0.000000 3 F 8.749842 4.691744 0.000000 4 O 4.668104 4.300461 6.319784 0.000000 5 N 5.106582 3.659685 6.277630 2.956797 0.000000 6 N 2.568943 5.359089 8.769983 3.198212 4.836031 7 N 5.982192 4.808990 6.669051 2.823870 1.360598 8 N 7.175977 5.042490 6.557949 4.826789 2.193860 9 N 9.368019 12.891317 15.910232 9.647153 11.124313 10 C 3.886557 2.917204 5.696885 1.416608 2.503748 11 C 2.846755 3.128336 6.388301 2.407890 3.873817 12 C 3.697813 2.989109 6.428916 2.419980 1.458794 13 C 5.029271 2.384834 4.153173 2.431594 2.964163 14 C 3.933865 4.145269 6.412774 2.831504 5.071774 15 C 1.764609 4.164911 7.862916 3.067684 4.331565 16 C 5.227797 1.366267 3.598821 3.751786 3.527824 17 C 6.276049 3.628282 3.623515 2.756727 3.719760 18 C 2.550305 6.277117 10.025852 4.478966 5.688565 19 C 6.524516 2.338991 2.352918 4.883785 4.578528 20 C 7.411296 4.120418 2.363970 4.146827 4.728385 21 C 5.976827 3.868960 6.213788 4.234913 1.346923 22 C 1.723294 6.010580 10.175737 5.211431 5.900964 23 C 7.488414 3.594647 1.354120 5.004280 5.063644 24 C 3.995614 7.663921 11.204159 5.283505 6.645098 25 C 7.113109 5.454053 6.790699 4.071679 2.100598 26 C 4.718567 8.745753 12.501003 6.655139 7.780344 27 C 4.997064 8.110735 11.177759 5.007852 6.722391 28 C 6.094725 10.027588 13.621993 7.583589 8.800614 29 C 6.314834 9.477608 12.414227 6.182518 7.877782 30 C 6.789479 10.364883 13.590590 7.387160 8.851316 31 C 8.214152 11.758002 14.861569 8.613430 10.088985 32 H 2.766829 2.376012 6.078786 3.316032 4.152390 33 H 3.310731 3.912006 7.480909 2.608237 2.075526 34 H 3.419567 2.333542 6.389920 3.366960 2.062648 35 H 4.415137 5.001538 6.975286 2.549710 5.235109 36 H 4.794495 3.963831 5.483181 3.115390 5.232942 37 H 3.826189 4.648355 7.092387 3.860813 5.977878 38 H 5.249385 4.652553 6.466179 0.974369 2.470798 39 H 6.502954 4.508439 4.501719 2.337429 3.910803 40 H 6.915917 2.569677 2.613352 5.855463 5.276191 41 H 8.367267 5.202420 2.604417 4.761855 5.521191 42 H 5.876043 3.483601 6.213356 4.902692 2.136061 43 H 2.453060 6.810262 11.125058 6.254510 6.720765 44 H 8.049740 6.460714 7.315935 4.674489 3.140598 45 H 4.446609 8.707784 12.718172 7.146520 8.027749 46 H 4.934600 7.508519 10.272381 4.080854 6.066893 47 H 6.789417 10.876137 14.605582 8.620581 9.706525 48 H 7.137144 9.962645 12.551738 6.332383 8.178677 6 7 8 9 10 6 N 0.000000 7 N 5.138299 0.000000 8 N 6.987578 2.255465 0.000000 9 N 7.628175 10.745019 12.702250 0.000000 10 C 3.269126 3.029284 4.543555 10.446667 0.000000 11 C 2.506268 4.508111 5.992544 10.077383 1.573092 12 C 3.595769 2.449144 3.621658 10.458123 1.553846 13 C 4.716260 3.508686 4.495844 11.910775 1.543840 14 C 3.044163 5.451667 7.098800 10.134093 2.573740 15 C 1.295833 4.933774 6.522339 8.886162 2.579935 16 C 5.554883 4.392334 4.781153 12.991545 2.588077 17 C 5.557779 3.814203 4.846525 12.341283 2.559576 18 C 1.382398 6.039241 7.773700 6.870252 4.484737 19 C 6.885803 5.330807 5.364408 14.298725 3.880530 20 C 6.889495 4.851131 5.420023 13.701173 3.856942 21 C 6.077165 2.206068 1.324325 12.295717 3.635585 22 C 2.315458 6.518153 7.952944 7.775346 4.850547 23 C 7.436143 5.494874 5.638451 14.595670 4.342767 24 C 2.464044 6.756027 8.621052 5.396193 5.601415 25 C 6.442213 1.324326 1.357436 11.767875 4.185297 26 C 3.752434 7.941996 9.691521 4.829706 6.891883 27 C 2.850461 6.558949 8.609576 4.832869 5.669985 28 C 4.891507 8.802840 10.618761 3.506759 7.996677 29 C 4.236856 7.573795 9.638181 3.508738 6.967351 30 C 5.093663 8.644880 10.601131 2.585441 8.037398 31 C 6.489402 9.776834 11.738534 1.156466 9.357228 32 H 3.326985 5.030473 6.162826 10.952755 2.151045 33 H 2.964194 2.738101 4.158991 9.471533 2.163160 34 H 4.062754 3.317448 3.925842 11.117832 2.197992 35 H 2.834499 5.356047 7.240721 9.371716 2.855326 36 H 4.085386 5.596623 7.081425 11.110359 2.791217 37 H 3.256330 6.448483 8.050362 10.151558 3.517928 38 H 3.825481 1.977982 4.109633 9.783804 1.956040 39 H 5.348659 3.660145 5.069987 11.669604 2.724132 40 H 7.608079 6.158294 5.912658 15.121212 4.741140 41 H 7.633898 5.427283 6.013145 14.130078 4.723558 42 H 6.422214 3.235063 2.149435 12.893862 4.034366 43 H 3.357534 7.371394 8.683493 7.742397 5.866097 44 H 7.152138 2.103836 2.152130 11.936157 5.025844 45 H 4.110481 8.354179 9.945075 5.627884 7.179100 46 H 2.478254 5.813964 7.954230 5.647367 4.893323 47 H 5.853899 9.752327 11.489692 3.489396 8.972912 48 H 4.865201 7.705853 9.835684 3.493166 7.292912 11 12 13 14 15 11 C 0.000000 12 C 2.563592 0.000000 13 C 2.541026 2.550475 0.000000 14 C 1.539045 3.929502 3.100603 0.000000 15 C 1.511836 2.922639 3.897474 2.500107 0.000000 16 C 3.179466 3.129588 1.395221 3.857444 4.508231 17 C 3.581545 3.665134 1.399112 3.648911 4.947365 18 C 3.693062 4.473952 5.957666 4.302681 2.230193 19 C 4.455853 4.436215 2.455856 4.872863 5.843031 20 C 4.755398 4.835719 2.446113 4.702252 6.196272 21 C 4.948041 2.546334 3.687890 6.182869 5.460584 22 C 3.930193 4.607183 6.226022 4.777281 2.449878 23 C 5.081627 5.118090 2.799065 5.201282 6.544966 24 C 4.961780 5.597913 7.106947 5.357880 3.595901 25 C 5.704844 3.498867 4.337754 6.654830 6.190100 26 C 6.190707 6.744373 8.401132 6.626298 4.742775 27 C 5.251533 5.845602 7.137971 5.419697 4.139358 28 C 7.386089 7.873801 9.514712 7.706593 5.992693 29 C 6.616113 7.116796 8.416177 6.693357 5.526246 30 C 7.577259 8.044486 9.529568 7.743552 6.328783 31 C 8.952928 9.367136 10.833905 9.051294 7.739853 32 H 1.091720 2.846711 2.637170 2.149350 2.105048 33 H 2.802427 1.090395 3.481988 4.156561 2.584897 34 H 2.786446 1.087828 2.846331 4.266317 3.132963 35 H 2.175487 4.208297 3.577077 1.088966 2.768677 36 H 2.179531 4.272404 2.733903 1.091465 3.453694 37 H 2.166878 4.722108 4.036758 1.092028 2.718545 38 H 3.237538 2.423363 2.781810 3.799342 3.774074 39 H 3.773700 3.899162 2.133654 3.658282 4.986157 40 H 5.165404 5.118324 3.429784 5.649277 6.477260 41 H 5.634473 5.740597 3.428648 5.401084 7.052968 42 H 5.134306 2.885985 3.974849 6.454277 5.641197 43 H 4.961579 5.482643 7.221950 5.814557 3.507422 44 H 6.557734 4.481696 5.146363 7.380058 7.031055 45 H 6.372785 6.924035 8.659100 6.924112 4.870891 46 H 4.608247 5.244132 6.302207 4.675500 3.738461 47 H 8.321151 8.776889 10.493794 8.674452 6.885972 48 H 7.079636 7.542443 8.670443 7.027113 6.155270 16 17 18 19 20 16 C 0.000000 17 C 2.368109 0.000000 18 C 6.676638 6.883886 0.000000 19 C 1.384942 2.784465 8.033898 0.000000 20 C 2.754667 1.392755 8.213432 2.424651 0.000000 21 C 3.836793 4.383520 6.844883 4.617294 5.087280 22 C 6.676627 7.340860 1.372674 8.022684 8.598590 23 C 2.363058 2.384534 8.690846 1.385113 1.384123 24 C 7.962481 7.882651 1.474194 9.314635 9.248101 25 C 5.003873 4.481210 7.289818 5.704648 5.237505 26 C 9.171598 9.240594 2.514075 10.535539 10.600965 27 C 8.181043 7.686086 2.491030 9.489314 9.058911 28 C 10.376151 10.249334 3.785936 11.735149 11.624847 29 C 9.509039 8.867668 3.771289 10.802570 10.232538 30 C 10.536168 10.090354 4.284826 11.865132 11.465829 31 C 11.886294 11.316523 5.713791 13.202876 12.684590 32 H 2.754442 3.849809 4.312203 3.976400 4.815119 33 H 4.158835 4.515059 3.646259 5.494911 5.775359 34 H 2.920568 4.144660 4.791461 4.200023 5.144833 35 H 4.591940 3.872092 4.137012 5.609761 5.020874 36 H 3.401996 3.024835 5.370206 4.180814 3.866253 37 H 4.567907 4.646863 4.298990 5.525299 5.589956 38 H 4.069964 2.962506 4.982152 5.135584 4.286787 39 H 3.349317 1.081374 6.697626 3.865801 2.143268 40 H 2.153121 3.866120 8.673007 1.081712 3.409190 41 H 3.836852 2.164240 8.986552 3.399069 1.082249 42 H 3.750607 4.849244 7.111787 4.455919 5.429904 43 H 7.587267 8.375437 2.216547 8.920673 9.618393 44 H 5.899035 5.053677 7.998696 6.502410 5.724102 45 H 9.284460 9.619133 2.744391 10.647159 10.950984 46 H 7.431302 6.736280 2.682706 8.697322 8.099532 47 H 11.300976 11.274512 4.658008 12.667081 12.647593 48 H 9.855066 8.958933 4.636852 11.098183 10.294772 21 22 23 24 25 21 C 0.000000 22 C 6.889631 0.000000 23 C 5.165270 8.868492 0.000000 24 C 7.838129 2.542018 9.862951 0.000000 25 C 2.098866 7.695945 5.780946 7.981644 0.000000 26 C 8.896247 3.031297 11.159978 1.404877 9.114356 27 C 7.990738 3.782096 9.849418 1.404113 7.776967 28 C 9.933120 4.415099 12.279183 2.429170 9.938059 29 C 9.128664 4.963882 11.097094 2.428818 8.723225 30 C 10.045778 5.227270 12.258957 2.810755 9.766476 31 C 11.271550 6.632129 13.539053 4.239730 10.842090 32 H 5.002368 4.215563 4.836648 5.696059 6.108170 33 H 3.203797 3.854995 6.155327 4.671327 3.872623 34 H 2.653204 4.610635 5.136939 6.056165 4.151194 35 H 6.457624 4.905520 5.758265 4.943116 6.601756 36 H 6.226871 5.797400 4.347535 6.425883 6.687267 37 H 7.057890 4.636437 5.951537 5.359668 7.665342 38 H 3.722416 5.714531 5.186366 5.678473 3.206038 39 H 4.758628 7.345151 3.366389 7.530146 4.416223 40 H 5.123426 8.510499 2.160513 10.016289 6.443287 41 H 5.871611 9.474060 2.143439 9.928143 5.711353 42 H 1.079033 6.950812 5.234772 8.220180 3.155464 43 H 7.617708 1.078115 9.831155 2.949094 8.492631 44 H 3.141433 8.517149 6.395761 8.550311 1.079180 45 H 9.059134 2.734466 11.387750 2.164148 9.503966 46 H 7.380007 4.051373 8.958588 2.147919 7.055747 47 H 10.790593 5.071953 13.262024 3.409807 10.856924 48 H 9.444802 5.903520 11.263483 3.409385 8.810588 26 27 28 29 30 26 C 0.000000 27 C 2.414051 0.000000 28 C 1.385790 2.789448 0.000000 29 C 2.787993 1.387380 2.425113 0.000000 30 C 2.415367 2.416217 1.403935 1.402359 0.000000 31 C 3.721666 3.723785 2.455062 2.455618 1.428976 32 H 6.813340 6.160384 8.084815 7.541305 8.411608 33 H 5.770627 4.962657 6.870138 6.205114 7.065108 34 H 7.092206 6.512111 8.311811 7.821784 8.642325 35 H 6.273316 4.749760 7.219504 5.937820 7.082918 36 H 7.710094 6.416632 8.776768 7.660837 8.763079 37 H 6.506194 5.574073 7.608847 6.825827 7.756064 38 H 7.014450 5.328164 7.873670 6.410960 7.617684 39 H 8.920018 7.154290 9.822678 8.245529 9.529405 40 H 11.176183 10.300310 12.423747 11.639765 12.644606 41 H 11.307255 9.611167 12.261250 10.710690 11.996907 42 H 9.208624 8.534937 10.325170 9.727818 10.569214 43 H 2.923710 4.322927 4.258676 5.322587 5.304156 44 H 9.681341 8.196940 10.394214 9.022323 10.097727 45 H 1.082884 3.402457 2.128633 3.870740 3.388853 46 H 3.392454 1.081659 3.871082 2.144536 3.397950 47 H 2.145724 3.872273 1.082833 3.406241 2.157627 48 H 3.870934 2.146783 3.406433 1.082944 2.156033 31 32 33 34 35 31 C 0.000000 32 H 9.813120 0.000000 33 H 8.381970 3.275164 0.000000 34 H 10.003672 2.647478 1.773606 0.000000 35 H 8.326167 3.059283 4.266852 4.770223 0.000000 36 H 10.045675 2.494964 4.730684 4.568065 1.773827 37 H 9.066894 2.470090 4.856928 4.903769 1.771376 38 H 8.786713 4.055716 2.596969 3.475181 3.498170 39 H 10.687682 4.309965 4.557475 4.603534 3.565866 40 H 14.008427 4.504787 6.170231 4.679976 6.479832 41 H 13.155553 5.788614 6.627394 6.142273 5.574462 42 H 11.840730 4.962381 3.592817 2.556804 6.885169 43 H 6.638230 5.145756 4.696703 5.388200 5.959719 44 H 11.076926 7.043284 4.765739 5.202237 7.209230 45 H 4.581783 6.840088 5.975220 7.109645 6.731028 46 H 4.597448 5.605229 4.472699 6.013608 3.904340 47 H 2.676196 8.956990 7.758431 9.147929 8.233575 48 H 2.677357 8.072565 6.689695 8.345276 6.155869 36 37 38 39 40 36 H 0.000000 37 H 1.768992 0.000000 38 H 4.014391 4.829873 0.000000 39 H 3.167916 4.713929 2.477494 0.000000 40 H 4.985923 6.172976 6.110216 4.947445 0.000000 41 H 4.524382 6.288242 4.832176 2.490429 4.296550 42 H 6.482687 7.229255 4.545868 5.401913 4.747477 43 H 6.828396 5.594639 6.708437 8.403196 9.338631 44 H 7.385001 8.421469 3.736505 4.828358 7.275224 45 H 8.009711 6.710423 7.536176 9.410412 11.198208 46 H 5.602762 4.978830 4.417628 6.145301 9.562764 47 H 9.754677 8.514978 8.902737 10.875797 13.316356 48 H 7.914125 7.244101 6.495099 8.230267 11.994066 41 42 43 44 45 41 H 0.000000 42 H 6.303238 0.000000 43 H 10.513846 7.606294 0.000000 44 H 6.019063 4.168739 9.314729 0.000000 45 H 11.727348 9.249085 2.265278 10.152269 0.000000 46 H 8.603925 7.990407 4.797686 7.450669 4.296334 47 H 13.306253 11.134534 4.705578 11.319989 2.449933 48 H 10.671389 10.133919 6.341822 8.992020 4.953656 46 47 48 46 H 0.000000 47 H 4.953909 0.000000 48 H 2.474073 4.301033 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): 0.2704696 0.0618079 0.0587746 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.90198 -24.71725 -24.70882 -19.13553 -14.42498 Alpha occ. eigenvalues -- -14.36341 -14.33171 -14.32636 -14.32313 -10.28951 Alpha occ. eigenvalues -- -10.28494 -10.27668 -10.25976 -10.25926 -10.24357 Alpha occ. eigenvalues -- -10.24087 -10.23407 -10.22897 -10.22270 -10.22239 Alpha occ. eigenvalues -- -10.21688 -10.21600 -10.21242 -10.20776 -10.20717 Alpha occ. eigenvalues -- -10.20621 -10.20510 -10.20140 -10.20005 -10.19594 Alpha occ. eigenvalues -- -10.17200 -7.98827 -5.95085 -5.94725 -5.94465 Alpha occ. eigenvalues -- -1.25432 -1.24761 -1.10702 -1.05063 -0.98957 Alpha occ. eigenvalues -- -0.92978 -0.92507 -0.89727 -0.89063 -0.86954 Alpha occ. eigenvalues -- -0.83873 -0.82102 -0.81217 -0.78833 -0.78254 Alpha occ. eigenvalues -- -0.77751 -0.76130 -0.74233 -0.68815 -0.67115 Alpha occ. eigenvalues -- -0.65698 -0.65350 -0.65329 -0.64116 -0.62346 Alpha occ. eigenvalues -- -0.61740 -0.60349 -0.58584 -0.57338 -0.56295 Alpha occ. eigenvalues -- -0.55748 -0.55134 -0.53951 -0.53106 -0.51705 Alpha occ. eigenvalues -- -0.51308 -0.50337 -0.49456 -0.49045 -0.48684 Alpha occ. eigenvalues -- -0.48036 -0.47347 -0.46901 -0.46390 -0.45717 Alpha occ. eigenvalues -- -0.45518 -0.45139 -0.44842 -0.44478 -0.44070 Alpha occ. eigenvalues -- -0.42903 -0.41792 -0.41499 -0.41062 -0.40465 Alpha occ. eigenvalues -- -0.39600 -0.38879 -0.38636 -0.38331 -0.37999 Alpha occ. eigenvalues -- -0.37798 -0.37667 -0.37303 -0.36538 -0.36307 Alpha occ. eigenvalues -- -0.34756 -0.34248 -0.31923 -0.31074 -0.30803 Alpha occ. eigenvalues -- -0.30548 -0.29785 -0.29227 -0.28866 -0.28395 Alpha occ. eigenvalues -- -0.28259 -0.27013 -0.24337 Alpha virt. eigenvalues -- -0.08045 -0.05046 -0.04155 -0.03484 -0.02930 Alpha virt. eigenvalues -- -0.02704 -0.01687 -0.01354 -0.00278 -0.00059 Alpha virt. eigenvalues -- 0.00419 0.00588 0.00974 0.01292 0.01525 Alpha virt. eigenvalues -- 0.01775 0.01904 0.02186 0.02242 0.02344 Alpha virt. eigenvalues -- 0.02861 0.03106 0.03816 0.04266 0.04289 Alpha virt. eigenvalues -- 0.04662 0.04815 0.04952 0.05096 0.05880 Alpha virt. eigenvalues -- 0.06188 0.06477 0.06542 0.07166 0.07275 Alpha virt. eigenvalues -- 0.07657 0.07823 0.07917 0.08433 0.08680 Alpha virt. eigenvalues -- 0.08850 0.09009 0.09286 0.09630 0.10086 Alpha virt. eigenvalues -- 0.10233 0.10307 0.10542 0.10834 0.11015 Alpha virt. eigenvalues -- 0.11106 0.11487 0.11613 0.11754 0.11939 Alpha virt. eigenvalues -- 0.12153 0.12269 0.12344 0.12539 0.12728 Alpha virt. eigenvalues -- 0.12761 0.12968 0.13124 0.13275 0.13593 Alpha virt. eigenvalues -- 0.13721 0.13870 0.14107 0.14227 0.14397 Alpha virt. eigenvalues -- 0.14659 0.14886 0.15097 0.15372 0.15659 Alpha virt. eigenvalues -- 0.15828 0.16006 0.16143 0.16433 0.16501 Alpha virt. eigenvalues -- 0.16589 0.16992 0.17196 0.17373 0.17500 Alpha virt. eigenvalues -- 0.17664 0.17972 0.18147 0.18344 0.18807 Alpha virt. eigenvalues -- 0.19059 0.19201 0.19348 0.19520 0.19617 Alpha virt. eigenvalues -- 0.20199 0.20310 0.20604 0.20780 0.21111 Alpha virt. eigenvalues -- 0.21379 0.21415 0.22041 0.22335 0.22414 Alpha virt. eigenvalues -- 0.22616 0.22681 0.22986 0.23199 0.23619 Alpha virt. eigenvalues -- 0.23799 0.23936 0.24178 0.24331 0.24495 Alpha virt. eigenvalues -- 0.24682 0.25243 0.25490 0.25580 0.25675 Alpha virt. eigenvalues -- 0.25887 0.26000 0.26239 0.26481 0.26604 Alpha virt. eigenvalues -- 0.26900 0.27116 0.27498 0.27586 0.27849 Alpha virt. eigenvalues -- 0.27930 0.28084 0.28323 0.28686 0.29007 Alpha virt. eigenvalues -- 0.29115 0.29398 0.29468 0.29779 0.30335 Alpha virt. eigenvalues -- 0.30450 0.30663 0.30897 0.31086 0.31110 Alpha virt. eigenvalues -- 0.31663 0.31884 0.32337 0.32452 0.32924 Alpha virt. eigenvalues -- 0.32964 0.33294 0.33494 0.34104 0.34328 Alpha virt. eigenvalues -- 0.34604 0.34691 0.35022 0.35636 0.35756 Alpha virt. eigenvalues -- 0.36146 0.36355 0.36575 0.36737 0.37412 Alpha virt. eigenvalues -- 0.37885 0.37933 0.38435 0.38829 0.39171 Alpha virt. eigenvalues -- 0.39766 0.40030 0.40353 0.40728 0.41082 Alpha virt. eigenvalues -- 0.41359 0.41510 0.41697 0.42472 0.42977 Alpha virt. eigenvalues -- 0.43339 0.43733 0.43934 0.44122 0.44779 Alpha virt. eigenvalues -- 0.44883 0.45457 0.46434 0.46585 0.47050 Alpha virt. eigenvalues -- 0.47421 0.47753 0.48052 0.49346 0.49690 Alpha virt. eigenvalues -- 0.50322 0.50756 0.51313 0.52619 0.53609 Alpha virt. eigenvalues -- 0.54090 0.54214 0.55053 0.55534 0.55758 Alpha virt. eigenvalues -- 0.56381 0.56866 0.57295 0.57853 0.58153 Alpha virt. eigenvalues -- 0.58478 0.58844 0.59347 0.59639 0.59874 Alpha virt. eigenvalues -- 0.60205 0.60702 0.61573 0.61843 0.62383 Alpha virt. eigenvalues -- 0.62840 0.63086 0.63386 0.63653 0.64051 Alpha virt. eigenvalues -- 0.64188 0.64554 0.65184 0.65424 0.65712 Alpha virt. eigenvalues -- 0.66367 0.67057 0.67726 0.68029 0.68581 Alpha virt. eigenvalues -- 0.68954 0.69029 0.69700 0.70087 0.70245 Alpha virt. eigenvalues -- 0.70546 0.71170 0.71838 0.72049 0.72319 Alpha virt. eigenvalues -- 0.72677 0.73040 0.73823 0.74041 0.74823 Alpha virt. eigenvalues -- 0.75304 0.75660 0.76237 0.76359 0.76788 Alpha virt. eigenvalues -- 0.77036 0.77344 0.78022 0.78421 0.78586 Alpha virt. eigenvalues -- 0.79188 0.79914 0.80247 0.80542 0.81222 Alpha virt. eigenvalues -- 0.82082 0.82241 0.82775 0.83273 0.84301 Alpha virt. eigenvalues -- 0.84473 0.86007 0.86276 0.87055 0.87584 Alpha virt. eigenvalues -- 0.87739 0.88346 0.88841 0.89102 0.89498 Alpha virt. eigenvalues -- 0.89884 0.89993 0.90159 0.90664 0.91158 Alpha virt. eigenvalues -- 0.91700 0.91865 0.92513 0.93064 0.93643 Alpha virt. eigenvalues -- 0.94061 0.94399 0.94830 0.95429 0.95577 Alpha virt. eigenvalues -- 0.96313 0.96863 0.97381 0.97616 0.98054 Alpha virt. eigenvalues -- 0.98691 0.99014 0.99342 1.00473 1.00949 Alpha virt. eigenvalues -- 1.01267 1.01355 1.02417 1.03034 1.03299 Alpha virt. eigenvalues -- 1.03753 1.04617 1.05186 1.05721 1.05856 Alpha virt. eigenvalues -- 1.06038 1.06406 1.07065 1.07838 1.08579 Alpha virt. eigenvalues -- 1.09196 1.10214 1.10445 1.11391 1.12377 Alpha virt. eigenvalues -- 1.13203 1.13764 1.14358 1.15639 1.16237 Alpha virt. eigenvalues -- 1.17400 1.17729 1.18118 1.18956 1.20873 Alpha virt. eigenvalues -- 1.21270 1.23450 1.23651 1.25048 1.27157 Alpha virt. eigenvalues -- 1.27693 1.27932 1.29220 1.29537 1.30210 Alpha virt. eigenvalues -- 1.30615 1.31694 1.32337 1.33450 1.34318 Alpha virt. eigenvalues -- 1.35226 1.36562 1.37305 1.37665 1.38963 Alpha virt. eigenvalues -- 1.39614 1.41264 1.43086 1.43921 1.44159 Alpha virt. eigenvalues -- 1.44898 1.45487 1.46564 1.47322 1.48261 Alpha virt. eigenvalues -- 1.48958 1.49502 1.49925 1.50357 1.50667 Alpha virt. eigenvalues -- 1.51460 1.51717 1.51947 1.52360 1.52798 Alpha virt. eigenvalues -- 1.53735 1.54691 1.54864 1.55270 1.55716 Alpha virt. eigenvalues -- 1.56393 1.57218 1.57914 1.58770 1.59314 Alpha virt. eigenvalues -- 1.59870 1.60349 1.61018 1.61447 1.61727 Alpha virt. eigenvalues -- 1.62532 1.63197 1.64635 1.65132 1.66532 Alpha virt. eigenvalues -- 1.66926 1.67664 1.67991 1.68100 1.68569 Alpha virt. eigenvalues -- 1.69338 1.69619 1.70679 1.71558 1.72211 Alpha virt. eigenvalues -- 1.73011 1.73684 1.73943 1.74390 1.75041 Alpha virt. eigenvalues -- 1.75313 1.75772 1.76061 1.77344 1.78053 Alpha virt. eigenvalues -- 1.78548 1.79107 1.80011 1.81046 1.81783 Alpha virt. eigenvalues -- 1.82657 1.83292 1.84267 1.85675 1.87487 Alpha virt. eigenvalues -- 1.87922 1.88794 1.88960 1.89969 1.90472 Alpha virt. eigenvalues -- 1.91198 1.91879 1.92743 1.93235 1.93955 Alpha virt. eigenvalues -- 1.94894 1.95228 1.95507 1.95790 1.96584 Alpha virt. eigenvalues -- 1.97119 1.97981 1.98576 1.99012 1.99096 Alpha virt. eigenvalues -- 1.99737 2.00868 2.01326 2.02955 2.04631 Alpha virt. eigenvalues -- 2.05095 2.06040 2.06797 2.07631 2.08376 Alpha virt. eigenvalues -- 2.08783 2.08935 2.09822 2.10322 2.11440 Alpha virt. eigenvalues -- 2.11812 2.12298 2.13521 2.14017 2.15028 Alpha virt. eigenvalues -- 2.16210 2.17058 2.19263 2.20713 2.20946 Alpha virt. eigenvalues -- 2.22328 2.23670 2.24625 2.26880 2.27847 Alpha virt. eigenvalues -- 2.28566 2.30972 2.31396 2.32015 2.33442 Alpha virt. eigenvalues -- 2.33992 2.34929 2.35402 2.36090 2.37983 Alpha virt. eigenvalues -- 2.39501 2.40871 2.43222 2.43275 2.44251 Alpha virt. eigenvalues -- 2.44737 2.45555 2.46053 2.46654 2.47058 Alpha virt. eigenvalues -- 2.49158 2.51486 2.52520 2.54715 2.55517 Alpha virt. eigenvalues -- 2.57922 2.59037 2.59800 2.60375 2.60778 Alpha virt. eigenvalues -- 2.61927 2.62298 2.62874 2.63554 2.64024 Alpha virt. eigenvalues -- 2.65348 2.66113 2.67012 2.68428 2.69156 Alpha virt. eigenvalues -- 2.69772 2.70817 2.70907 2.71218 2.72042 Alpha virt. eigenvalues -- 2.72338 2.73346 2.74013 2.74790 2.75594 Alpha virt. eigenvalues -- 2.76166 2.76495 2.77636 2.78692 2.79046 Alpha virt. eigenvalues -- 2.79617 2.80335 2.80789 2.81700 2.82010 Alpha virt. eigenvalues -- 2.82346 2.83914 2.84721 2.85109 2.85835 Alpha virt. eigenvalues -- 2.86181 2.87080 2.88490 2.89554 2.90273 Alpha virt. eigenvalues -- 2.91028 2.91392 2.92408 2.93310 2.95126 Alpha virt. eigenvalues -- 2.95283 2.95794 2.97651 2.97995 2.98473 Alpha virt. eigenvalues -- 2.98623 3.01171 3.02636 3.03566 3.05393 Alpha virt. eigenvalues -- 3.06174 3.07668 3.08199 3.09147 3.09960 Alpha virt. eigenvalues -- 3.11475 3.12829 3.13844 3.14309 3.14947 Alpha virt. eigenvalues -- 3.16854 3.18590 3.19937 3.20286 3.20328 Alpha virt. eigenvalues -- 3.22453 3.25349 3.25890 3.27233 3.29556 Alpha virt. eigenvalues -- 3.33200 3.35272 3.36898 3.39054 3.42637 Alpha virt. eigenvalues -- 3.43265 3.47122 3.49864 3.51682 3.53382 Alpha virt. eigenvalues -- 3.54557 3.55858 3.57253 3.57726 3.61289 Alpha virt. eigenvalues -- 3.63263 3.67174 3.68567 3.70970 3.73979 Alpha virt. eigenvalues -- 3.77161 3.77705 3.78441 3.81255 3.81868 Alpha virt. eigenvalues -- 3.82688 3.84190 3.84421 3.88803 3.90665 Alpha virt. eigenvalues -- 3.91700 3.92519 3.93788 3.94732 3.96754 Alpha virt. eigenvalues -- 3.97924 3.99026 4.00234 4.01357 4.03186 Alpha virt. eigenvalues -- 4.05344 4.06280 4.07488 4.09965 4.11026 Alpha virt. eigenvalues -- 4.12236 4.15445 4.16291 4.19062 4.20388 Alpha virt. eigenvalues -- 4.23734 4.27645 4.33171 4.46685 4.47853 Alpha virt. eigenvalues -- 4.58699 4.61474 4.66233 4.80264 4.81107 Alpha virt. eigenvalues -- 4.82488 4.85701 4.87225 5.07426 5.09278 Alpha virt. eigenvalues -- 5.23804 5.42620 5.49949 5.71719 6.32081 Alpha virt. eigenvalues -- 6.38655 6.43008 6.51413 6.70594 6.79665 Alpha virt. eigenvalues -- 8.06256 17.31004 17.51342 17.54212 23.55275 Alpha virt. eigenvalues -- 23.58679 23.75470 23.76992 23.85547 23.86414 Alpha virt. eigenvalues -- 23.88566 23.89640 23.92341 23.92943 23.93857 Alpha virt. eigenvalues -- 23.94011 23.97118 24.00599 24.00920 24.05614 Alpha virt. eigenvalues -- 24.08104 24.08219 24.09460 24.16098 24.16555 Alpha virt. eigenvalues -- 24.45647 35.47892 35.52526 35.65930 35.67751 Alpha virt. eigenvalues -- 35.88774 50.00660 66.78632 66.82310 189.25200 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 19.987038 -0.006216 0.000016 0.004129 -0.060662 0.493636 2 F -0.006216 8.995736 -0.000789 0.000000 0.013161 -0.000506 3 F 0.000016 -0.000789 9.154391 0.000001 -0.000018 0.000000 4 O 0.004129 0.000000 0.000001 7.837863 0.029583 0.010107 5 N -0.060662 0.013161 -0.000018 0.029583 7.950111 -0.018990 6 N 0.493636 -0.000506 0.000000 0.010107 -0.018990 7.040003 7 N -0.014027 -0.003590 -0.000066 0.064842 0.212614 -0.004400 8 N -0.000088 0.000019 0.000029 -0.000734 0.053505 -0.000487 9 N 0.000033 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 10 C -0.590049 -0.075785 0.002737 0.652605 -0.701464 -0.202173 11 C 0.283805 -0.051319 0.001432 -0.092978 -0.181264 -0.322943 12 C 0.505068 -0.111748 0.001032 -0.216188 -1.243414 0.108078 13 C -0.154793 -0.362889 0.001469 -0.419825 0.017121 -0.058533 14 C 0.044236 0.007950 -0.000249 -0.038159 -0.061027 0.202698 15 C -3.896340 -0.001651 -0.000028 -0.168991 0.048589 -0.646255 16 C -0.108155 0.705171 -0.025714 -0.042435 0.603342 -0.040619 17 C 0.068853 0.064932 -0.058608 0.124478 0.447653 0.005565 18 C 3.828771 0.005053 0.000000 -0.024133 -0.000794 0.700508 19 C -0.075587 -0.077780 -0.226266 0.066112 0.050118 -0.004363 20 C 0.026341 0.004152 -0.214920 0.144122 -0.059748 0.004762 21 C 0.005902 -0.003674 -0.000610 -0.014365 -0.096269 0.006332 22 C -4.452515 -0.001783 -0.000001 -0.005284 -0.003073 -0.581854 23 C -0.009514 0.056970 0.579539 0.007587 0.105192 -0.001687 24 C 0.296042 0.000410 0.000000 -0.005344 -0.006059 -0.448946 25 C -0.001871 -0.000417 0.000101 0.002991 -0.208617 0.002013 26 C -0.653792 0.000098 -0.000000 -0.001413 -0.002113 -0.307738 27 C 0.944355 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0.729605 -0.078183 0.006929 0.029522 -0.303339 12 C -0.001064 0.201957 0.056900 0.256788 0.007426 -0.116558 13 C 0.000295 -0.629081 -0.008069 0.086106 -0.054507 0.210985 14 C -0.000557 -0.283819 -0.034451 0.005702 0.383630 0.510976 15 C 0.062933 0.283389 0.001469 0.168239 -0.013553 -0.169330 16 C -0.000099 0.019835 0.036856 0.033183 0.006603 0.046382 17 C 0.000211 -0.060886 0.087113 -0.071445 0.010414 0.069997 18 C 0.316952 0.298609 -0.070455 -0.099387 0.025483 0.005986 19 C 0.000001 0.410048 -0.015817 -0.037601 -0.006964 -0.047429 20 C 0.000011 0.040306 0.011152 -0.001926 0.004162 -0.059292 21 C -0.000022 -0.000706 -0.028521 0.005590 -0.000144 -0.002097 22 C -0.029456 -0.012647 0.032999 0.049459 -0.000601 -0.000995 23 C -0.000001 -0.007841 0.013021 -0.001902 0.001901 0.045306 24 C -2.218620 0.030913 0.014146 0.000572 0.012905 -0.001839 25 C 0.000005 -0.001508 -0.008740 -0.013256 -0.000005 0.000997 26 C -0.836126 0.029846 -0.000921 -0.002991 0.005718 -0.000283 27 C -0.502919 -0.040577 -0.024868 -0.001105 -0.008291 0.001773 28 C 0.693465 0.002034 0.001090 -0.000015 0.001353 -0.000192 29 C -0.393270 -0.011008 -0.010651 -0.000640 -0.015906 0.000865 30 C -12.012198 -0.002146 0.000198 0.000444 -0.000092 -0.000183 31 C 23.772246 -0.000326 -0.000180 0.000094 -0.000651 -0.000048 32 H -0.000326 0.777169 -0.010039 -0.011855 0.008596 -0.031845 33 H -0.000180 -0.010039 0.642416 -0.054641 -0.000110 0.004682 34 H 0.000094 -0.011855 -0.054641 0.587318 -0.000630 -0.001050 35 H -0.000651 0.008596 -0.000110 -0.000630 0.478508 -0.032207 36 H -0.000048 -0.031845 0.004682 -0.001050 -0.032207 0.599695 37 H 0.000290 -0.012441 -0.002342 0.001080 -0.026403 -0.044658 38 H 0.000120 -0.009295 0.001768 0.004800 0.003954 -0.003467 39 H -0.000001 -0.000322 0.002692 -0.003029 -0.004435 0.001410 40 H 0.000000 -0.003091 0.000021 -0.000445 -0.000050 -0.000986 41 H 0.000000 0.001884 -0.000372 0.001097 0.000508 -0.003372 42 H -0.000003 0.002063 -0.001805 -0.019974 0.000044 -0.000396 43 H 0.000485 0.000064 -0.003243 0.003258 -0.000267 0.000188 44 H 0.000001 -0.000183 -0.000595 0.000419 -0.000018 0.000045 45 H 0.041488 0.000323 -0.000762 -0.000416 0.000190 -0.000056 46 H 0.064182 -0.001541 -0.007302 0.000031 -0.005594 -0.000681 47 H -0.116267 0.000013 0.000030 0.000011 -0.000041 0.000003 48 H -0.123833 0.000090 0.000108 -0.000015 0.000543 0.000059 37 38 39 40 41 42 1 S 0.021402 -0.001258 -0.000207 0.001231 -0.000154 0.004475 2 F -0.000794 -0.000367 0.001004 -0.014688 0.000572 0.000120 3 F -0.000000 -0.000096 0.001032 -0.018178 -0.023584 -0.000099 4 O -0.001719 0.189549 0.020514 -0.000119 -0.000120 0.000073 5 N -0.001422 -0.033006 0.001992 -0.001168 -0.002504 -0.129665 6 N -0.007681 -0.011532 0.002675 -0.000146 -0.000055 0.000127 7 N -0.002514 0.015258 -0.016813 -0.001841 -0.000726 0.003186 8 N 0.000018 0.006123 -0.000851 0.000283 0.000213 -0.062329 9 N -0.000001 0.000000 0.000000 -0.000000 -0.000000 0.000000 10 C -0.185181 0.131544 -0.059903 0.022640 0.046656 -0.022259 11 C 0.034210 -0.075274 0.064173 0.000187 0.008008 0.005817 12 C 0.021455 -0.132902 0.001157 0.007458 0.026034 0.052791 13 C -0.040509 0.105144 -0.114174 0.051653 -0.000145 -0.022500 14 C 0.417528 0.023052 0.001414 0.006204 -0.000063 -0.000714 15 C 0.124790 0.048548 0.024735 -0.009087 0.005122 -0.000306 16 C -0.000084 0.015293 0.053069 -0.281100 -0.016759 0.018493 17 C -0.024585 0.018143 0.344006 0.046993 -0.011833 -0.006920 18 C -0.011360 -0.050826 0.006718 -0.000839 -0.000266 0.003809 19 C 0.017036 -0.024923 0.108543 0.771128 -0.081051 0.008268 20 C 0.002546 0.029671 -0.152535 -0.045073 0.562319 -0.002047 21 C 0.000758 -0.001416 0.009702 -0.001388 -0.000281 0.451900 22 C -0.018051 0.009612 -0.001306 -0.000336 0.000074 -0.001460 23 C -0.005863 0.014077 0.020631 -0.286164 -0.222697 0.005980 24 C -0.005139 -0.009017 -0.000754 -0.000027 -0.000006 -0.000188 25 C -0.000141 -0.011652 0.002348 -0.000029 -0.002263 0.028684 26 C -0.003124 -0.002296 0.000074 -0.000024 -0.000007 0.000077 27 C 0.013778 0.002404 0.001024 0.000054 0.000014 -0.000057 28 C -0.000668 -0.000288 -0.000038 -0.000001 -0.000001 -0.000010 29 C 0.005628 0.000717 0.000867 0.000010 0.000002 -0.000025 30 C 0.001180 0.001210 -0.000015 0.000000 0.000002 -0.000023 31 C 0.000290 0.000120 -0.000001 0.000000 0.000000 -0.000003 32 H -0.012441 -0.009295 -0.000322 -0.003091 0.001884 0.002063 33 H -0.002342 0.001768 0.002692 0.000021 -0.000372 -0.001805 34 H 0.001080 0.004800 -0.003029 -0.000445 0.001097 -0.019974 35 H -0.026403 0.003954 -0.004435 -0.000050 0.000508 0.000044 36 H -0.044658 -0.003467 0.001410 -0.000986 -0.003372 -0.000396 37 H 0.563193 -0.001228 0.001577 0.000244 0.000176 -0.000036 38 H -0.001228 0.436087 -0.009918 0.000004 0.000780 0.000503 39 H 0.001577 -0.009918 0.494217 0.002282 -0.019447 0.000804 40 H 0.000244 0.000004 0.002282 0.499191 -0.002077 -0.000353 41 H 0.000176 0.000780 -0.019447 -0.002077 0.497983 -0.000331 42 H -0.000036 0.000503 0.000804 -0.000353 -0.000331 0.497575 43 H -0.001179 0.000069 -0.000028 -0.000011 0.000001 -0.000032 44 H 0.000017 -0.001315 0.000092 0.000005 -0.000100 0.000421 45 H 0.000306 0.000029 0.000011 0.000000 -0.000000 0.000008 46 H 0.002160 -0.004953 0.000603 0.000001 -0.000029 0.000035 47 H -0.000027 -0.000018 -0.000000 -0.000000 0.000000 -0.000000 48 H -0.000121 0.000158 -0.000012 -0.000000 -0.000000 0.000000 43 44 45 46 47 48 1 S -0.143931 -0.000018 0.049061 0.014448 -0.002869 -0.000740 2 F -0.000049 0.000028 0.000001 -0.000028 -0.000000 0.000000 3 F -0.000000 0.000002 -0.000000 0.000000 0.000000 -0.000000 4 O -0.000279 -0.001000 0.000018 0.002001 -0.000002 -0.000142 5 N -0.000855 -0.002282 -0.000115 -0.001344 0.000004 -0.000054 6 N -0.008879 0.000105 0.001879 0.036061 -0.000099 -0.001484 7 N 0.000040 -0.070160 0.000058 -0.001948 -0.000003 0.000040 8 N 0.000012 -0.071616 -0.000004 -0.000042 0.000000 -0.000000 9 N 0.000007 -0.000000 -0.000540 -0.001010 0.001382 0.002380 10 C 0.010187 0.020861 0.002755 0.012132 0.000017 0.000687 11 C -0.020159 0.002188 0.000436 -0.008084 0.000073 0.000888 12 C -0.002777 -0.012449 -0.001066 0.003779 0.000023 -0.000678 13 C 0.005499 0.001406 -0.000149 -0.005341 0.000015 0.000135 14 C 0.003153 0.000517 -0.000287 -0.000304 -0.000001 0.000797 15 C 0.169721 -0.000180 -0.055078 -0.005533 0.003748 -0.003291 16 C 0.000131 -0.002499 0.000074 -0.006285 -0.000002 0.000088 17 C -0.001763 -0.005044 0.000110 0.005559 -0.000003 -0.000239 18 C -0.182981 0.000372 0.014174 -0.047412 -0.008499 0.002358 19 C -0.000615 0.000215 0.000020 0.000157 0.000000 0.000001 20 C -0.000160 -0.002698 -0.000009 0.001284 0.000000 -0.000051 21 C -0.000675 0.029739 0.000039 0.000250 -0.000002 -0.000011 22 C 0.567451 -0.000049 -0.077661 0.016687 0.021473 -0.000236 23 C 0.000066 -0.000257 -0.000002 -0.000157 -0.000000 0.000001 24 C -0.036207 0.000160 -0.027514 -0.224168 0.043174 0.091333 25 C 0.000012 0.441821 0.000009 0.000085 0.000000 0.000010 26 C -0.008317 0.000017 0.395315 -0.031570 -0.020752 0.028125 27 C -0.060720 -0.000086 0.004856 0.422342 0.016594 0.011850 28 C -0.022448 0.000007 0.093734 -0.050501 0.244871 0.070148 29 C -0.010125 -0.000103 -0.041523 0.239266 0.075041 0.200181 30 C -0.004456 -0.000006 -0.030179 -0.060990 0.031759 0.005347 31 C 0.000485 0.000001 0.041488 0.064182 -0.116267 -0.123833 32 H 0.000064 -0.000183 0.000323 -0.001541 0.000013 0.000090 33 H -0.003243 -0.000595 -0.000762 -0.007302 0.000030 0.000108 34 H 0.003258 0.000419 -0.000416 0.000031 0.000011 -0.000015 35 H -0.000267 -0.000018 0.000190 -0.005594 -0.000041 0.000543 36 H 0.000188 0.000045 -0.000056 -0.000681 0.000003 0.000059 37 H -0.001179 0.000017 0.000306 0.002160 -0.000027 -0.000121 38 H 0.000069 -0.001315 0.000029 -0.004953 -0.000018 0.000158 39 H -0.000028 0.000092 0.000011 0.000603 -0.000000 -0.000012 40 H -0.000011 0.000005 0.000000 0.000001 -0.000000 -0.000000 41 H 0.000001 -0.000100 -0.000000 -0.000029 0.000000 -0.000000 42 H -0.000032 0.000421 0.000008 0.000035 -0.000000 0.000000 43 H 0.440933 -0.000002 -0.021885 0.001559 0.004712 -0.000290 44 H -0.000002 0.478915 0.000000 0.000009 0.000000 0.000002 45 H -0.021885 0.000000 0.599421 -0.007678 -0.035577 0.004092 46 H 0.001559 0.000009 -0.007678 0.539354 0.004248 -0.033872 47 H 0.004712 0.000000 -0.035577 0.004248 0.513768 -0.004776 48 H -0.000290 0.000002 0.004092 -0.033872 -0.004776 0.514811 Mulliken charges: 1 1 S -0.132823 2 F -0.118609 3 F -0.171761 4 O -0.162320 5 N 0.179052 6 N 0.355377 7 N -0.145700 8 N -0.174771 9 N -0.209303 10 C 0.984383 11 C 0.045259 12 C -1.162490 13 C 0.842222 14 C -0.894578 15 C 0.283541 16 C -1.340635 17 C 0.042720 18 C -0.177224 19 C 0.304039 20 C -0.162568 21 C -0.015498 22 C -0.141574 23 C -0.829738 24 C 1.122467 25 C -0.092546 26 C -0.502539 27 C -0.229314 28 C -0.714533 29 C -0.748491 30 C 2.026611 31 C -1.818774 32 H 0.245749 33 H 0.324474 34 H 0.245085 35 H 0.197826 36 H 0.143626 37 H 0.167903 38 H 0.326429 39 H 0.214419 40 H 0.257632 41 H 0.236799 42 H 0.186278 43 H 0.324786 44 H 0.193294 45 H 0.092093 46 H 0.140132 47 H 0.227982 48 H 0.235612 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.132823 2 F -0.118609 3 F -0.171761 4 O 0.164109 5 N 0.179052 6 N 0.355377 7 N -0.145700 8 N -0.174771 9 N -0.209303 10 C 0.984383 11 C 0.291009 12 C -0.592931 13 C 0.842222 14 C -0.385224 15 C 0.283541 16 C -1.340635 17 C 0.257139 18 C -0.177224 19 C 0.561671 20 C 0.074231 21 C 0.170781 22 C 0.183212 23 C -0.829738 24 C 1.122467 25 C 0.100748 26 C -0.410446 27 C -0.089183 28 C -0.486552 29 C -0.512879 30 C 2.026611 31 C -1.818774 Electronic spatial extent (au): = 17651.0084 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.7901 Y= -3.2062 Z= 4.6038 Tot= 7.3770 Quadrupole moment (field-independent basis, Debye-Ang): XX= -261.5883 YY= -195.9868 ZZ= -172.7109 XY= -5.6286 XZ= 25.1583 YZ= -6.2190 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -51.4930 YY= 14.1086 ZZ= 37.3844 XY= -5.6286 XZ= 25.1583 YZ= -6.2190 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -585.4145 YYY= 5.4552 ZZZ= -43.4654 XYY= 17.7163 XXY= -132.9938 XXZ= 219.4260 XZZ= -25.1438 YZZ= 15.8095 YYZ= -40.4682 XYZ= 25.5873 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -27087.5087 YYYY= -3223.0042 ZZZZ= -2004.5094 XXXY= -800.1352 XXXZ= 1562.6175 YYYX= 370.1100 YYYZ= 1.7506 ZZZX= 34.9564 ZZZY= 134.6786 XXYY= -4099.7893 XXZZ= -3541.7250 YYZZ= -863.9995 XXYZ= 49.8467 YYXZ= 63.7164 ZZXY= -46.3908 N-N= 3.074813556442D+03 E-N=-1.035762009860D+04 KE= 1.789704731172D+03 1\1\GINC-JACOL-X399-AORUS-GAMING-7\FOpt\RB3LYP\6-311++G(d,p)\C22H17F2N 5O1S1\JACOL\23-Jun-2023\0\\# b3lyp/6-311++g(d,p) nosymm opt freq scrf( cpcm, solvent=toluene)\\gaussian input\\0,1\S,0.738616016,-1.715345640 6,2.5568533339\F,-3.5740735788,-1.1050456808,1.7661260411\F,-7.0650951 441,-1.2000296795,-1.3669566524\O,-0.9218326069,0.2825151909,-1.321632 5973\N,-2.1252923872,2.08008175,0.6940771573\N,1.5575244082,-1.0187566 611,0.2236965268\N,-1.8166247837,2.8032323124,-0.4163306552\N,-3.44095 5514,3.8343951389,0.7606885341\N,8.6985633914,0.9411573237,-1.60751947 52\C,-1.5847365372,-0.2070514856,-0.1693910907\C,-0.889297136,-1.56137 57926,0.2265735324\C,-1.4338076785,0.8277809224,0.9798604878\C,-3.0740 501227,-0.4718165835,-0.4780736237\C,-0.8031455554,-2.5246437742,-0.97 06527401\C,0.4783534957,-1.3783700424,0.8443825457\C,-3.9903132795,-0. 9067907153,0.4799981827\C,-3.5794565888,-0.2961082756,-1.7708250971\C, 2.6612070621,-0.9726306876,1.0548295043\C,-5.3268646059,-1.1582029898, 0.218296304\C,-4.9144013847,-0.5347286699,-2.0882352649\C,-3.096521007 2,2.7146921605,1.3783178316\C,2.4034975895,-1.3172336118,2.3583132019\ C,-5.7629273279,-0.9620900448,-1.0816754684\C,3.9650497484,-0.57059018 47,0.4966117383\C,-2.6347713789,3.8411446214,-0.3313981188\C,5.1442106 278,-0.6347835479,1.257623248\C,4.0461403468,-0.1086829509,-0.82686774 82\C,6.362017698,-0.2470620112,0.7218687688\C,5.2604704296,0.280996268 2,-1.3731059461\C,6.4298725141,0.2157967687,-0.6018349926\C,7.68357344 58,0.6164231626,-1.1583471335\H,-1.5219856505,-2.0175445007,0.99042445 87\H,-0.3738380702,1.0474071408,1.1109677408\H,-1.8346513757,0.4433711 52,1.9152338274\H,-0.1603264279,-2.1132750661,-1.7474456509\H,-1.79331 62958,-2.7076771309,-1.3917892292\H,-0.3883983282,-3.4809375955,-0.645 0591946\H,-1.0779792348,1.242450832,-1.3810978398\H,-2.897498934,0.028 6170857,-2.544683017\H,-5.9960402461,-1.4923218568,0.9997490928\H,-5.2 895072001,-0.3946202408,-3.0936846737\H,-3.5091665246,2.3366541214,2.3 008806523\H,3.0793241515,-1.3571000987,3.1973614551\H,-2.6436466982,4. 6214419686,-1.076841718\H,5.1180113775,-0.9975376136,2.2776037623\H,3. 1435302645,-0.0585942668,-1.4208143146\H,7.2632700147,-0.3032809941,1. 3194567703\H,5.3088900221,0.6368864736,-2.3947544562\\Version=ES64L-G1 6RevA.03\HF=-1795.8156995\RMSD=3.680e-09\RMSF=7.486e-06\Dipole=-1.8845 799,-1.261431,1.8112714\Quadrupole=-38.2837793,10.4893857,27.7943936,- 4.1847411,18.7046038,-4.6237008\PG=C01 [X(C22H17F2N5O1S1)]\\@ UNLESS WE CHANGE DIRECTIONS, WE WILL WIND UP WHERE WE ARE HEADED. -- CONFUCIUS Job cpu time: 0 days 15 hours 57 minutes 5.6 seconds. Elapsed time: 0 days 3 hours 59 minutes 31.1 seconds. File lengths (MBytes): RWF= 508 Int= 0 D2E= 0 Chk= 51 Scr= 1 Normal termination of Gaussian 16 at Fri Jun 23 21:45:56 2023. 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-23580.chk" -------------- gaussian input -------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). S,0,0.738616016,-1.7153456406,2.5568533339 F,0,-3.5740735788,-1.1050456808,1.7661260411 F,0,-7.0650951441,-1.2000296795,-1.3669566524 O,0,-0.9218326069,0.2825151909,-1.3216325973 N,0,-2.1252923872,2.08008175,0.6940771573 N,0,1.5575244082,-1.0187566611,0.2236965268 N,0,-1.8166247837,2.8032323124,-0.4163306552 N,0,-3.440955514,3.8343951389,0.7606885341 N,0,8.6985633914,0.9411573237,-1.6075194752 C,0,-1.5847365372,-0.2070514856,-0.1693910907 C,0,-0.889297136,-1.5613757926,0.2265735324 C,0,-1.4338076785,0.8277809224,0.9798604878 C,0,-3.0740501227,-0.4718165835,-0.4780736237 C,0,-0.8031455554,-2.5246437742,-0.9706527401 C,0,0.4783534957,-1.3783700424,0.8443825457 C,0,-3.9903132795,-0.9067907153,0.4799981827 C,0,-3.5794565888,-0.2961082756,-1.7708250971 C,0,2.6612070621,-0.9726306876,1.0548295043 C,0,-5.3268646059,-1.1582029898,0.218296304 C,0,-4.9144013847,-0.5347286699,-2.0882352649 C,0,-3.0965210072,2.7146921605,1.3783178316 C,0,2.4034975895,-1.3172336118,2.3583132019 C,0,-5.7629273279,-0.9620900448,-1.0816754684 C,0,3.9650497484,-0.5705901847,0.4966117383 C,0,-2.6347713789,3.8411446214,-0.3313981188 C,0,5.1442106278,-0.6347835479,1.257623248 C,0,4.0461403468,-0.1086829509,-0.8268677482 C,0,6.362017698,-0.2470620112,0.7218687688 C,0,5.2604704296,0.2809962682,-1.3731059461 C,0,6.4298725141,0.2157967687,-0.6018349926 C,0,7.6835734458,0.6164231626,-1.1583471335 H,0,-1.5219856505,-2.0175445007,0.9904244587 H,0,-0.3738380702,1.0474071408,1.1109677408 H,0,-1.8346513757,0.443371152,1.9152338274 H,0,-0.1603264279,-2.1132750661,-1.7474456509 H,0,-1.7933162958,-2.7076771309,-1.3917892292 H,0,-0.3883983282,-3.4809375955,-0.6450591946 H,0,-1.0779792348,1.242450832,-1.3810978398 H,0,-2.897498934,0.0286170857,-2.544683017 H,0,-5.9960402461,-1.4923218568,0.9997490928 H,0,-5.2895072001,-0.3946202408,-3.0936846737 H,0,-3.5091665246,2.3366541214,2.3008806523 H,0,3.0793241515,-1.3571000987,3.1973614551 H,0,-2.6436466982,4.6214419686,-1.076841718 H,0,5.1180113775,-0.9975376136,2.2776037623 H,0,3.1435302645,-0.0585942668,-1.4208143146 H,0,7.2632700147,-0.3032809941,1.3194567703 H,0,5.3088900221,0.6368864736,-2.3947544562 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,15) 1.7646 calculate D2E/DX2 analytically ! ! R2 R(1,22) 1.7233 calculate D2E/DX2 analytically ! ! R3 R(2,16) 1.3663 calculate D2E/DX2 analytically ! ! R4 R(3,23) 1.3541 calculate D2E/DX2 analytically ! ! R5 R(4,10) 1.4166 calculate D2E/DX2 analytically ! ! R6 R(4,38) 0.9744 calculate D2E/DX2 analytically ! ! R7 R(5,7) 1.3606 calculate D2E/DX2 analytically ! ! R8 R(5,12) 1.4588 calculate D2E/DX2 analytically ! ! R9 R(5,21) 1.3469 calculate D2E/DX2 analytically ! ! R10 R(6,15) 1.2958 calculate D2E/DX2 analytically ! ! R11 R(6,18) 1.3824 calculate D2E/DX2 analytically ! ! R12 R(7,25) 1.3243 calculate D2E/DX2 analytically ! ! R13 R(8,21) 1.3243 calculate D2E/DX2 analytically ! ! R14 R(8,25) 1.3574 calculate D2E/DX2 analytically ! ! R15 R(9,31) 1.1565 calculate D2E/DX2 analytically ! ! R16 R(10,11) 1.5731 calculate D2E/DX2 analytically ! ! R17 R(10,12) 1.5538 calculate D2E/DX2 analytically ! ! R18 R(10,13) 1.5438 calculate D2E/DX2 analytically ! ! R19 R(11,14) 1.539 calculate D2E/DX2 analytically ! ! R20 R(11,15) 1.5118 calculate D2E/DX2 analytically ! ! R21 R(11,32) 1.0917 calculate D2E/DX2 analytically ! ! R22 R(12,33) 1.0904 calculate D2E/DX2 analytically ! ! R23 R(12,34) 1.0878 calculate D2E/DX2 analytically ! ! R24 R(13,16) 1.3952 calculate D2E/DX2 analytically ! ! R25 R(13,17) 1.3991 calculate D2E/DX2 analytically ! ! R26 R(14,35) 1.089 calculate D2E/DX2 analytically ! ! R27 R(14,36) 1.0915 calculate D2E/DX2 analytically ! ! R28 R(14,37) 1.092 calculate D2E/DX2 analytically ! ! R29 R(16,19) 1.3849 calculate D2E/DX2 analytically ! ! R30 R(17,20) 1.3928 calculate D2E/DX2 analytically ! ! R31 R(17,39) 1.0814 calculate D2E/DX2 analytically ! ! R32 R(18,22) 1.3727 calculate D2E/DX2 analytically ! ! R33 R(18,24) 1.4742 calculate D2E/DX2 analytically ! ! R34 R(19,23) 1.3851 calculate D2E/DX2 analytically ! ! R35 R(19,40) 1.0817 calculate D2E/DX2 analytically ! ! R36 R(20,23) 1.3841 calculate D2E/DX2 analytically ! ! R37 R(20,41) 1.0822 calculate D2E/DX2 analytically ! ! R38 R(21,42) 1.079 calculate D2E/DX2 analytically ! ! R39 R(22,43) 1.0781 calculate D2E/DX2 analytically ! ! R40 R(24,26) 1.4049 calculate D2E/DX2 analytically ! ! R41 R(24,27) 1.4041 calculate D2E/DX2 analytically ! ! R42 R(25,44) 1.0792 calculate D2E/DX2 analytically ! ! R43 R(26,28) 1.3858 calculate D2E/DX2 analytically ! ! R44 R(26,45) 1.0829 calculate D2E/DX2 analytically ! ! R45 R(27,29) 1.3874 calculate D2E/DX2 analytically ! ! R46 R(27,46) 1.0817 calculate D2E/DX2 analytically ! ! R47 R(28,30) 1.4039 calculate D2E/DX2 analytically ! ! R48 R(28,47) 1.0828 calculate D2E/DX2 analytically ! ! R49 R(29,30) 1.4024 calculate D2E/DX2 analytically ! ! R50 R(29,48) 1.0829 calculate D2E/DX2 analytically ! ! R51 R(30,31) 1.429 calculate D2E/DX2 analytically ! ! A1 A(15,1,22) 89.2305 calculate D2E/DX2 analytically ! ! A2 A(10,4,38) 108.3681 calculate D2E/DX2 analytically ! ! A3 A(7,5,12) 120.5711 calculate D2E/DX2 analytically ! ! A4 A(7,5,21) 109.1327 calculate D2E/DX2 analytically ! ! A5 A(12,5,21) 130.2963 calculate D2E/DX2 analytically ! ! A6 A(15,6,18) 112.7167 calculate D2E/DX2 analytically ! ! A7 A(5,7,25) 102.9474 calculate D2E/DX2 analytically ! ! A8 A(21,8,25) 102.9998 calculate D2E/DX2 analytically ! ! A9 A(4,10,11) 107.1811 calculate D2E/DX2 analytically ! ! A10 A(4,10,12) 109.025 calculate D2E/DX2 analytically ! ! A11 A(4,10,13) 110.3688 calculate D2E/DX2 analytically ! ! A12 A(11,10,12) 110.1362 calculate D2E/DX2 analytically ! ! A13 A(11,10,13) 109.2173 calculate D2E/DX2 analytically ! ! A14 A(12,10,13) 110.8424 calculate D2E/DX2 analytically ! ! A15 A(10,11,14) 111.5791 calculate D2E/DX2 analytically ! ! A16 A(10,11,15) 113.4888 calculate D2E/DX2 analytically ! ! A17 A(10,11,32) 106.2392 calculate D2E/DX2 analytically ! ! A18 A(14,11,15) 110.0605 calculate D2E/DX2 analytically ! ! A19 A(14,11,32) 108.3727 calculate D2E/DX2 analytically ! ! A20 A(15,11,32) 106.7934 calculate D2E/DX2 analytically ! ! A21 A(5,12,10) 112.3817 calculate D2E/DX2 analytically ! ! A22 A(5,12,33) 108.1456 calculate D2E/DX2 analytically ! ! A23 A(5,12,34) 107.2858 calculate D2E/DX2 analytically ! ! A24 A(10,12,33) 108.5114 calculate D2E/DX2 analytically ! ! A25 A(10,12,34) 111.3972 calculate D2E/DX2 analytically ! ! A26 A(33,12,34) 109.0254 calculate D2E/DX2 analytically ! ! A27 A(10,13,16) 123.3457 calculate D2E/DX2 analytically ! ! A28 A(10,13,17) 120.776 calculate D2E/DX2 analytically ! ! A29 A(16,13,17) 115.8747 calculate D2E/DX2 analytically ! ! A30 A(11,14,35) 110.5797 calculate D2E/DX2 analytically ! ! A31 A(11,14,36) 110.7521 calculate D2E/DX2 analytically ! ! A32 A(11,14,37) 109.7196 calculate D2E/DX2 analytically ! ! A33 A(35,14,36) 108.8827 calculate D2E/DX2 analytically ! ! A34 A(35,14,37) 108.6203 calculate D2E/DX2 analytically ! ! A35 A(36,14,37) 108.2244 calculate D2E/DX2 analytically ! ! A36 A(1,15,6) 113.2659 calculate D2E/DX2 analytically ! ! A37 A(1,15,11) 120.4564 calculate D2E/DX2 analytically ! ! A38 A(6,15,11) 126.2445 calculate D2E/DX2 analytically ! ! A39 A(2,16,13) 119.4439 calculate D2E/DX2 analytically ! ! A40 A(2,16,19) 116.4583 calculate D2E/DX2 analytically ! ! A41 A(13,16,19) 124.0978 calculate D2E/DX2 analytically ! ! A42 A(13,17,20) 122.3642 calculate D2E/DX2 analytically ! ! A43 A(13,17,39) 118.1074 calculate D2E/DX2 analytically ! ! A44 A(20,17,39) 119.5261 calculate D2E/DX2 analytically ! ! A45 A(6,18,22) 114.3716 calculate D2E/DX2 analytically ! ! A46 A(6,18,24) 119.1806 calculate D2E/DX2 analytically ! ! A47 A(22,18,24) 126.4475 calculate D2E/DX2 analytically ! ! A48 A(16,19,23) 117.0949 calculate D2E/DX2 analytically ! ! A49 A(16,19,40) 121.1026 calculate D2E/DX2 analytically ! ! A50 A(23,19,40) 121.8025 calculate D2E/DX2 analytically ! ! A51 A(17,20,23) 118.3439 calculate D2E/DX2 analytically ! ! A52 A(17,20,41) 121.4504 calculate D2E/DX2 analytically ! ! A53 A(23,20,41) 120.2057 calculate D2E/DX2 analytically ! ! A54 A(5,21,8) 110.4248 calculate D2E/DX2 analytically ! ! A55 A(5,21,42) 123.0262 calculate D2E/DX2 analytically ! ! A56 A(8,21,42) 126.5483 calculate D2E/DX2 analytically ! ! A57 A(1,22,18) 110.4125 calculate D2E/DX2 analytically ! ! A58 A(1,22,43) 120.4912 calculate D2E/DX2 analytically ! ! A59 A(18,22,43) 129.096 calculate D2E/DX2 analytically ! ! A60 A(3,23,19) 118.3978 calculate D2E/DX2 analytically ! ! A61 A(3,23,20) 119.3779 calculate D2E/DX2 analytically ! ! A62 A(19,23,20) 122.2243 calculate D2E/DX2 analytically ! ! A63 A(18,24,26) 121.6525 calculate D2E/DX2 analytically ! ! A64 A(18,24,27) 119.8485 calculate D2E/DX2 analytically ! ! A65 A(26,24,27) 118.499 calculate D2E/DX2 analytically ! ! A66 A(7,25,8) 114.4943 calculate D2E/DX2 analytically ! ! A67 A(7,25,44) 121.8336 calculate D2E/DX2 analytically ! ! A68 A(8,25,44) 123.6718 calculate D2E/DX2 analytically ! ! A69 A(24,26,28) 121.0232 calculate D2E/DX2 analytically ! ! A70 A(24,26,45) 120.3464 calculate D2E/DX2 analytically ! ! A71 A(28,26,45) 118.6289 calculate D2E/DX2 analytically ! ! A72 A(24,27,29) 120.9344 calculate D2E/DX2 analytically ! ! A73 A(24,27,46) 118.9873 calculate D2E/DX2 analytically ! ! A74 A(29,27,46) 120.0783 calculate D2E/DX2 analytically ! ! A75 A(26,28,30) 119.9488 calculate D2E/DX2 analytically ! ! A76 A(26,28,47) 120.2341 calculate D2E/DX2 analytically ! ! A77 A(30,28,47) 119.8166 calculate D2E/DX2 analytically ! ! A78 A(27,29,30) 120.0181 calculate D2E/DX2 analytically ! ! A79 A(27,29,48) 120.1902 calculate D2E/DX2 analytically ! ! A80 A(30,29,48) 119.7916 calculate D2E/DX2 analytically ! ! A81 A(28,30,29) 119.5759 calculate D2E/DX2 analytically ! ! A82 A(28,30,31) 120.1342 calculate D2E/DX2 analytically ! ! A83 A(29,30,31) 120.2899 calculate D2E/DX2 analytically ! ! A84 L(9,31,30,47,-1) 179.9453 calculate D2E/DX2 analytically ! ! A85 L(9,31,30,47,-2) 179.9505 calculate D2E/DX2 analytically ! ! D1 D(22,1,15,6) 0.5097 calculate D2E/DX2 analytically ! ! D2 D(22,1,15,11) 178.5405 calculate D2E/DX2 analytically ! ! D3 D(15,1,22,18) -0.359 calculate D2E/DX2 analytically ! ! D4 D(15,1,22,43) 179.4644 calculate D2E/DX2 analytically ! ! D5 D(38,4,10,11) -158.1054 calculate D2E/DX2 analytically ! ! D6 D(38,4,10,12) -38.9115 calculate D2E/DX2 analytically ! ! D7 D(38,4,10,13) 83.0589 calculate D2E/DX2 analytically ! ! D8 D(12,5,7,25) 179.8751 calculate D2E/DX2 analytically ! ! D9 D(21,5,7,25) -0.1264 calculate D2E/DX2 analytically ! ! D10 D(7,5,12,10) -58.0518 calculate D2E/DX2 analytically ! ! D11 D(7,5,12,33) 61.7029 calculate D2E/DX2 analytically ! ! D12 D(7,5,12,34) 179.1716 calculate D2E/DX2 analytically ! ! D13 D(21,5,12,10) 121.9501 calculate D2E/DX2 analytically ! ! D14 D(21,5,12,33) -118.2952 calculate D2E/DX2 analytically ! ! D15 D(21,5,12,34) -0.8266 calculate D2E/DX2 analytically ! ! D16 D(7,5,21,8) -0.0841 calculate D2E/DX2 analytically ! ! D17 D(7,5,21,42) -179.7859 calculate D2E/DX2 analytically ! ! D18 D(12,5,21,8) 179.9142 calculate D2E/DX2 analytically ! ! D19 D(12,5,21,42) 0.2124 calculate D2E/DX2 analytically ! ! D20 D(18,6,15,1) -0.511 calculate D2E/DX2 analytically ! ! D21 D(18,6,15,11) -178.4062 calculate D2E/DX2 analytically ! ! D22 D(15,6,18,22) 0.2297 calculate D2E/DX2 analytically ! ! D23 D(15,6,18,24) -179.59 calculate D2E/DX2 analytically ! ! D24 D(5,7,25,8) 0.301 calculate D2E/DX2 analytically ! ! D25 D(5,7,25,44) -179.9216 calculate D2E/DX2 analytically ! ! D26 D(25,8,21,5) 0.2498 calculate D2E/DX2 analytically ! ! D27 D(25,8,21,42) 179.9386 calculate D2E/DX2 analytically ! ! D28 D(21,8,25,7) -0.3515 calculate D2E/DX2 analytically ! ! D29 D(21,8,25,44) 179.8757 calculate D2E/DX2 analytically ! ! D30 D(4,10,11,14) -51.6469 calculate D2E/DX2 analytically ! ! D31 D(4,10,11,15) 73.3877 calculate D2E/DX2 analytically ! ! D32 D(4,10,11,32) -169.567 calculate D2E/DX2 analytically ! ! D33 D(12,10,11,14) -170.1228 calculate D2E/DX2 analytically ! ! D34 D(12,10,11,15) -45.0882 calculate D2E/DX2 analytically ! ! D35 D(12,10,11,32) 71.9571 calculate D2E/DX2 analytically ! ! D36 D(13,10,11,14) 67.9301 calculate D2E/DX2 analytically ! ! D37 D(13,10,11,15) -167.0353 calculate D2E/DX2 analytically ! ! D38 D(13,10,11,32) -49.99 calculate D2E/DX2 analytically ! ! D39 D(4,10,12,5) 65.8007 calculate D2E/DX2 analytically ! ! D40 D(4,10,12,33) -53.741 calculate D2E/DX2 analytically ! ! D41 D(4,10,12,34) -173.7687 calculate D2E/DX2 analytically ! ! D42 D(11,10,12,5) -176.8615 calculate D2E/DX2 analytically ! ! D43 D(11,10,12,33) 63.5967 calculate D2E/DX2 analytically ! ! D44 D(11,10,12,34) -56.431 calculate D2E/DX2 analytically ! ! D45 D(13,10,12,5) -55.8827 calculate D2E/DX2 analytically ! ! D46 D(13,10,12,33) -175.4245 calculate D2E/DX2 analytically ! ! D47 D(13,10,12,34) 64.5478 calculate D2E/DX2 analytically ! ! D48 D(4,10,13,16) -177.291 calculate D2E/DX2 analytically ! ! D49 D(4,10,13,17) 3.4341 calculate D2E/DX2 analytically ! ! D50 D(11,10,13,16) 65.1212 calculate D2E/DX2 analytically ! ! D51 D(11,10,13,17) -114.1536 calculate D2E/DX2 analytically ! ! D52 D(12,10,13,16) -56.3991 calculate D2E/DX2 analytically ! ! D53 D(12,10,13,17) 124.326 calculate D2E/DX2 analytically ! ! D54 D(10,11,14,35) 64.6234 calculate D2E/DX2 analytically ! ! D55 D(10,11,14,36) -56.1701 calculate D2E/DX2 analytically ! ! D56 D(10,11,14,37) -175.5821 calculate D2E/DX2 analytically ! ! D57 D(15,11,14,35) -62.298 calculate D2E/DX2 analytically ! ! D58 D(15,11,14,36) 176.9085 calculate D2E/DX2 analytically ! ! D59 D(15,11,14,37) 57.4965 calculate D2E/DX2 analytically ! ! D60 D(32,11,14,35) -178.746 calculate D2E/DX2 analytically ! ! D61 D(32,11,14,36) 60.4605 calculate D2E/DX2 analytically ! ! D62 D(32,11,14,37) -58.9514 calculate D2E/DX2 analytically ! ! D63 D(10,11,15,1) 110.1126 calculate D2E/DX2 analytically ! ! D64 D(10,11,15,6) -72.1307 calculate D2E/DX2 analytically ! ! D65 D(14,11,15,1) -124.0414 calculate D2E/DX2 analytically ! ! D66 D(14,11,15,6) 53.7153 calculate D2E/DX2 analytically ! ! D67 D(32,11,15,1) -6.6086 calculate D2E/DX2 analytically ! ! D68 D(32,11,15,6) 171.1481 calculate D2E/DX2 analytically ! ! D69 D(10,13,16,2) 0.5549 calculate D2E/DX2 analytically ! ! D70 D(10,13,16,19) -179.517 calculate D2E/DX2 analytically ! ! D71 D(17,13,16,2) 179.8624 calculate D2E/DX2 analytically ! ! D72 D(17,13,16,19) -0.2095 calculate D2E/DX2 analytically ! ! D73 D(10,13,17,20) 179.517 calculate D2E/DX2 analytically ! ! D74 D(10,13,17,39) 0.0624 calculate D2E/DX2 analytically ! ! D75 D(16,13,17,20) 0.1903 calculate D2E/DX2 analytically ! ! D76 D(16,13,17,39) -179.2644 calculate D2E/DX2 analytically ! ! D77 D(2,16,19,23) -179.9691 calculate D2E/DX2 analytically ! ! D78 D(2,16,19,40) 0.0728 calculate D2E/DX2 analytically ! ! D79 D(13,16,19,23) 0.1009 calculate D2E/DX2 analytically ! ! D80 D(13,16,19,40) -179.8572 calculate D2E/DX2 analytically ! ! D81 D(13,17,20,23) -0.0685 calculate D2E/DX2 analytically ! ! D82 D(13,17,20,41) -179.9567 calculate D2E/DX2 analytically ! ! D83 D(39,17,20,23) 179.3787 calculate D2E/DX2 analytically ! ! D84 D(39,17,20,41) -0.5095 calculate D2E/DX2 analytically ! ! D85 D(6,18,22,1) 0.1625 calculate D2E/DX2 analytically ! ! D86 D(6,18,22,43) -179.6413 calculate D2E/DX2 analytically ! ! D87 D(24,18,22,1) 179.9668 calculate D2E/DX2 analytically ! ! D88 D(24,18,22,43) 0.1629 calculate D2E/DX2 analytically ! ! D89 D(6,18,24,26) -173.481 calculate D2E/DX2 analytically ! ! D90 D(6,18,24,27) 6.5794 calculate D2E/DX2 analytically ! ! D91 D(22,18,24,26) 6.7232 calculate D2E/DX2 analytically ! ! D92 D(22,18,24,27) -173.2164 calculate D2E/DX2 analytically ! ! D93 D(16,19,23,3) -179.9971 calculate D2E/DX2 analytically ! ! D94 D(16,19,23,20) 0.0371 calculate D2E/DX2 analytically ! ! D95 D(40,19,23,3) -0.0393 calculate D2E/DX2 analytically ! ! D96 D(40,19,23,20) 179.9949 calculate D2E/DX2 analytically ! ! D97 D(17,20,23,3) 179.9827 calculate D2E/DX2 analytically ! ! D98 D(17,20,23,19) -0.0518 calculate D2E/DX2 analytically ! ! D99 D(41,20,23,3) -0.1276 calculate D2E/DX2 analytically ! ! D100 D(41,20,23,19) 179.8378 calculate D2E/DX2 analytically ! ! D101 D(18,24,26,28) -179.6679 calculate D2E/DX2 analytically ! ! D102 D(18,24,26,45) 0.7903 calculate D2E/DX2 analytically ! ! D103 D(27,24,26,28) 0.2725 calculate D2E/DX2 analytically ! ! D104 D(27,24,26,45) -179.2693 calculate D2E/DX2 analytically ! ! D105 D(18,24,27,29) 179.7157 calculate D2E/DX2 analytically ! ! D106 D(18,24,27,46) -0.2239 calculate D2E/DX2 analytically ! ! D107 D(26,24,27,29) -0.2258 calculate D2E/DX2 analytically ! ! D108 D(26,24,27,46) 179.8346 calculate D2E/DX2 analytically ! ! D109 D(24,26,28,30) -0.1406 calculate D2E/DX2 analytically ! ! D110 D(24,26,28,47) -179.9038 calculate D2E/DX2 analytically ! ! D111 D(45,26,28,30) 179.409 calculate D2E/DX2 analytically ! ! D112 D(45,26,28,47) -0.3543 calculate D2E/DX2 analytically ! ! D113 D(24,27,29,30) 0.0481 calculate D2E/DX2 analytically ! ! D114 D(24,27,29,48) -179.9018 calculate D2E/DX2 analytically ! ! D115 D(46,27,29,30) 179.987 calculate D2E/DX2 analytically ! ! D116 D(46,27,29,48) 0.0371 calculate D2E/DX2 analytically ! ! D117 D(26,28,30,29) -0.0428 calculate D2E/DX2 analytically ! ! D118 D(26,28,30,31) -179.9906 calculate D2E/DX2 analytically ! ! D119 D(47,28,30,29) 179.7214 calculate D2E/DX2 analytically ! ! D120 D(47,28,30,31) -0.2264 calculate D2E/DX2 analytically ! ! D121 D(27,29,30,28) 0.0887 calculate D2E/DX2 analytically ! ! D122 D(27,29,30,31) -179.9636 calculate D2E/DX2 analytically ! ! D123 D(48,29,30,28) -179.9612 calculate D2E/DX2 analytically ! ! D124 D(48,29,30,31) -0.0135 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 0.738616 -1.715346 2.556853 2 9 0 -3.574074 -1.105046 1.766126 3 9 0 -7.065095 -1.200030 -1.366957 4 8 0 -0.921833 0.282515 -1.321633 5 7 0 -2.125292 2.080082 0.694077 6 7 0 1.557524 -1.018757 0.223697 7 7 0 -1.816625 2.803232 -0.416331 8 7 0 -3.440956 3.834395 0.760689 9 7 0 8.698563 0.941157 -1.607519 10 6 0 -1.584737 -0.207051 -0.169391 11 6 0 -0.889297 -1.561376 0.226574 12 6 0 -1.433808 0.827781 0.979860 13 6 0 -3.074050 -0.471817 -0.478074 14 6 0 -0.803146 -2.524644 -0.970653 15 6 0 0.478353 -1.378370 0.844383 16 6 0 -3.990313 -0.906791 0.479998 17 6 0 -3.579457 -0.296108 -1.770825 18 6 0 2.661207 -0.972631 1.054830 19 6 0 -5.326865 -1.158203 0.218296 20 6 0 -4.914401 -0.534729 -2.088235 21 6 0 -3.096521 2.714692 1.378318 22 6 0 2.403498 -1.317234 2.358313 23 6 0 -5.762927 -0.962090 -1.081675 24 6 0 3.965050 -0.570590 0.496612 25 6 0 -2.634771 3.841145 -0.331398 26 6 0 5.144211 -0.634784 1.257623 27 6 0 4.046140 -0.108683 -0.826868 28 6 0 6.362018 -0.247062 0.721869 29 6 0 5.260470 0.280996 -1.373106 30 6 0 6.429873 0.215797 -0.601835 31 6 0 7.683573 0.616423 -1.158347 32 1 0 -1.521986 -2.017545 0.990424 33 1 0 -0.373838 1.047407 1.110968 34 1 0 -1.834651 0.443371 1.915234 35 1 0 -0.160326 -2.113275 -1.747446 36 1 0 -1.793316 -2.707677 -1.391789 37 1 0 -0.388398 -3.480938 -0.645059 38 1 0 -1.077979 1.242451 -1.381098 39 1 0 -2.897499 0.028617 -2.544683 40 1 0 -5.996040 -1.492322 0.999749 41 1 0 -5.289507 -0.394620 -3.093685 42 1 0 -3.509167 2.336654 2.300881 43 1 0 3.079324 -1.357100 3.197361 44 1 0 -2.643647 4.621442 -1.076842 45 1 0 5.118011 -0.997538 2.277604 46 1 0 3.143530 -0.058594 -1.420814 47 1 0 7.263270 -0.303281 1.319457 48 1 0 5.308890 0.636886 -2.394754 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.426851 0.000000 3 F 8.749842 4.691744 0.000000 4 O 4.668104 4.300461 6.319784 0.000000 5 N 5.106582 3.659685 6.277630 2.956797 0.000000 6 N 2.568943 5.359089 8.769983 3.198212 4.836031 7 N 5.982192 4.808990 6.669051 2.823870 1.360598 8 N 7.175977 5.042490 6.557949 4.826789 2.193860 9 N 9.368019 12.891317 15.910232 9.647153 11.124313 10 C 3.886557 2.917204 5.696885 1.416608 2.503748 11 C 2.846755 3.128336 6.388301 2.407890 3.873817 12 C 3.697813 2.989109 6.428916 2.419980 1.458794 13 C 5.029271 2.384834 4.153173 2.431594 2.964163 14 C 3.933865 4.145269 6.412774 2.831504 5.071774 15 C 1.764609 4.164911 7.862916 3.067684 4.331565 16 C 5.227797 1.366267 3.598821 3.751786 3.527824 17 C 6.276049 3.628282 3.623515 2.756727 3.719760 18 C 2.550305 6.277117 10.025852 4.478966 5.688565 19 C 6.524516 2.338991 2.352918 4.883785 4.578528 20 C 7.411296 4.120418 2.363970 4.146827 4.728385 21 C 5.976827 3.868960 6.213788 4.234913 1.346923 22 C 1.723294 6.010580 10.175737 5.211431 5.900964 23 C 7.488414 3.594647 1.354120 5.004280 5.063644 24 C 3.995614 7.663921 11.204159 5.283505 6.645098 25 C 7.113109 5.454053 6.790699 4.071679 2.100598 26 C 4.718567 8.745753 12.501003 6.655139 7.780344 27 C 4.997064 8.110735 11.177759 5.007852 6.722391 28 C 6.094725 10.027588 13.621993 7.583589 8.800614 29 C 6.314834 9.477608 12.414227 6.182518 7.877782 30 C 6.789479 10.364883 13.590590 7.387160 8.851316 31 C 8.214152 11.758002 14.861569 8.613430 10.088985 32 H 2.766829 2.376012 6.078786 3.316032 4.152390 33 H 3.310731 3.912006 7.480909 2.608237 2.075526 34 H 3.419567 2.333542 6.389920 3.366960 2.062648 35 H 4.415137 5.001538 6.975286 2.549710 5.235109 36 H 4.794495 3.963831 5.483181 3.115390 5.232942 37 H 3.826189 4.648355 7.092387 3.860813 5.977878 38 H 5.249385 4.652553 6.466179 0.974369 2.470798 39 H 6.502954 4.508439 4.501719 2.337429 3.910803 40 H 6.915917 2.569677 2.613352 5.855463 5.276191 41 H 8.367267 5.202420 2.604417 4.761855 5.521191 42 H 5.876043 3.483601 6.213356 4.902692 2.136061 43 H 2.453060 6.810262 11.125058 6.254510 6.720765 44 H 8.049740 6.460714 7.315935 4.674489 3.140598 45 H 4.446609 8.707784 12.718172 7.146520 8.027749 46 H 4.934600 7.508519 10.272381 4.080854 6.066893 47 H 6.789417 10.876137 14.605582 8.620581 9.706525 48 H 7.137144 9.962645 12.551738 6.332383 8.178677 6 7 8 9 10 6 N 0.000000 7 N 5.138299 0.000000 8 N 6.987578 2.255465 0.000000 9 N 7.628175 10.745019 12.702250 0.000000 10 C 3.269126 3.029284 4.543555 10.446667 0.000000 11 C 2.506268 4.508111 5.992544 10.077383 1.573092 12 C 3.595769 2.449144 3.621658 10.458123 1.553846 13 C 4.716260 3.508686 4.495844 11.910775 1.543840 14 C 3.044163 5.451667 7.098800 10.134093 2.573740 15 C 1.295833 4.933774 6.522339 8.886162 2.579935 16 C 5.554883 4.392334 4.781153 12.991545 2.588077 17 C 5.557779 3.814203 4.846525 12.341283 2.559576 18 C 1.382398 6.039241 7.773700 6.870252 4.484737 19 C 6.885803 5.330807 5.364408 14.298725 3.880530 20 C 6.889495 4.851131 5.420023 13.701173 3.856942 21 C 6.077165 2.206068 1.324325 12.295717 3.635585 22 C 2.315458 6.518153 7.952944 7.775346 4.850547 23 C 7.436143 5.494874 5.638451 14.595670 4.342767 24 C 2.464044 6.756027 8.621052 5.396193 5.601415 25 C 6.442213 1.324326 1.357436 11.767875 4.185297 26 C 3.752434 7.941996 9.691521 4.829706 6.891883 27 C 2.850461 6.558949 8.609576 4.832869 5.669985 28 C 4.891507 8.802840 10.618761 3.506759 7.996677 29 C 4.236856 7.573795 9.638181 3.508738 6.967351 30 C 5.093663 8.644880 10.601131 2.585441 8.037398 31 C 6.489402 9.776834 11.738534 1.156466 9.357228 32 H 3.326985 5.030473 6.162826 10.952755 2.151045 33 H 2.964194 2.738101 4.158991 9.471533 2.163160 34 H 4.062754 3.317448 3.925842 11.117832 2.197992 35 H 2.834499 5.356047 7.240721 9.371716 2.855326 36 H 4.085386 5.596623 7.081425 11.110359 2.791217 37 H 3.256330 6.448483 8.050362 10.151558 3.517928 38 H 3.825481 1.977982 4.109633 9.783804 1.956040 39 H 5.348659 3.660145 5.069987 11.669604 2.724132 40 H 7.608079 6.158294 5.912658 15.121212 4.741140 41 H 7.633898 5.427283 6.013145 14.130078 4.723558 42 H 6.422214 3.235063 2.149435 12.893862 4.034366 43 H 3.357534 7.371394 8.683493 7.742397 5.866097 44 H 7.152138 2.103836 2.152130 11.936157 5.025844 45 H 4.110481 8.354179 9.945075 5.627884 7.179100 46 H 2.478254 5.813964 7.954230 5.647367 4.893323 47 H 5.853899 9.752327 11.489692 3.489396 8.972912 48 H 4.865201 7.705853 9.835684 3.493166 7.292912 11 12 13 14 15 11 C 0.000000 12 C 2.563592 0.000000 13 C 2.541026 2.550475 0.000000 14 C 1.539045 3.929502 3.100603 0.000000 15 C 1.511836 2.922639 3.897474 2.500107 0.000000 16 C 3.179466 3.129588 1.395221 3.857444 4.508231 17 C 3.581545 3.665134 1.399112 3.648911 4.947365 18 C 3.693062 4.473952 5.957666 4.302681 2.230193 19 C 4.455853 4.436215 2.455856 4.872863 5.843031 20 C 4.755398 4.835719 2.446113 4.702252 6.196272 21 C 4.948041 2.546334 3.687890 6.182869 5.460584 22 C 3.930193 4.607183 6.226022 4.777281 2.449878 23 C 5.081627 5.118090 2.799065 5.201282 6.544966 24 C 4.961780 5.597913 7.106947 5.357880 3.595901 25 C 5.704844 3.498867 4.337754 6.654830 6.190100 26 C 6.190707 6.744373 8.401132 6.626298 4.742775 27 C 5.251533 5.845602 7.137971 5.419697 4.139358 28 C 7.386089 7.873801 9.514712 7.706593 5.992693 29 C 6.616113 7.116796 8.416177 6.693357 5.526246 30 C 7.577259 8.044486 9.529568 7.743552 6.328783 31 C 8.952928 9.367136 10.833905 9.051294 7.739853 32 H 1.091720 2.846711 2.637170 2.149350 2.105048 33 H 2.802427 1.090395 3.481988 4.156561 2.584897 34 H 2.786446 1.087828 2.846331 4.266317 3.132963 35 H 2.175487 4.208297 3.577077 1.088966 2.768677 36 H 2.179531 4.272404 2.733903 1.091465 3.453694 37 H 2.166878 4.722108 4.036758 1.092028 2.718545 38 H 3.237538 2.423363 2.781810 3.799342 3.774074 39 H 3.773700 3.899162 2.133654 3.658282 4.986157 40 H 5.165404 5.118324 3.429784 5.649277 6.477260 41 H 5.634473 5.740597 3.428648 5.401084 7.052968 42 H 5.134306 2.885985 3.974849 6.454277 5.641197 43 H 4.961579 5.482643 7.221950 5.814557 3.507422 44 H 6.557734 4.481696 5.146363 7.380058 7.031055 45 H 6.372785 6.924035 8.659100 6.924112 4.870891 46 H 4.608247 5.244132 6.302207 4.675500 3.738461 47 H 8.321151 8.776889 10.493794 8.674452 6.885972 48 H 7.079636 7.542443 8.670443 7.027113 6.155270 16 17 18 19 20 16 C 0.000000 17 C 2.368109 0.000000 18 C 6.676638 6.883886 0.000000 19 C 1.384942 2.784465 8.033898 0.000000 20 C 2.754667 1.392755 8.213432 2.424651 0.000000 21 C 3.836793 4.383520 6.844883 4.617294 5.087280 22 C 6.676627 7.340860 1.372674 8.022684 8.598590 23 C 2.363058 2.384534 8.690846 1.385113 1.384123 24 C 7.962481 7.882651 1.474194 9.314635 9.248101 25 C 5.003873 4.481210 7.289818 5.704648 5.237505 26 C 9.171598 9.240594 2.514075 10.535539 10.600965 27 C 8.181043 7.686086 2.491030 9.489314 9.058911 28 C 10.376151 10.249334 3.785936 11.735149 11.624847 29 C 9.509039 8.867668 3.771289 10.802570 10.232538 30 C 10.536168 10.090354 4.284826 11.865132 11.465829 31 C 11.886294 11.316523 5.713791 13.202876 12.684590 32 H 2.754442 3.849809 4.312203 3.976400 4.815119 33 H 4.158835 4.515059 3.646259 5.494911 5.775359 34 H 2.920568 4.144660 4.791461 4.200023 5.144833 35 H 4.591940 3.872092 4.137012 5.609761 5.020874 36 H 3.401996 3.024835 5.370206 4.180814 3.866253 37 H 4.567907 4.646863 4.298990 5.525299 5.589956 38 H 4.069964 2.962506 4.982152 5.135584 4.286787 39 H 3.349317 1.081374 6.697626 3.865801 2.143268 40 H 2.153121 3.866120 8.673007 1.081712 3.409190 41 H 3.836852 2.164240 8.986552 3.399069 1.082249 42 H 3.750607 4.849244 7.111787 4.455919 5.429904 43 H 7.587267 8.375437 2.216547 8.920673 9.618393 44 H 5.899035 5.053677 7.998696 6.502410 5.724102 45 H 9.284460 9.619133 2.744391 10.647159 10.950984 46 H 7.431302 6.736280 2.682706 8.697322 8.099532 47 H 11.300976 11.274512 4.658008 12.667081 12.647593 48 H 9.855066 8.958933 4.636852 11.098183 10.294772 21 22 23 24 25 21 C 0.000000 22 C 6.889631 0.000000 23 C 5.165270 8.868492 0.000000 24 C 7.838129 2.542018 9.862951 0.000000 25 C 2.098866 7.695945 5.780946 7.981644 0.000000 26 C 8.896247 3.031297 11.159978 1.404877 9.114356 27 C 7.990738 3.782096 9.849418 1.404113 7.776967 28 C 9.933120 4.415099 12.279183 2.429170 9.938059 29 C 9.128664 4.963882 11.097094 2.428818 8.723225 30 C 10.045778 5.227270 12.258957 2.810755 9.766476 31 C 11.271550 6.632129 13.539053 4.239730 10.842090 32 H 5.002368 4.215563 4.836648 5.696059 6.108170 33 H 3.203797 3.854995 6.155327 4.671327 3.872623 34 H 2.653204 4.610635 5.136939 6.056165 4.151194 35 H 6.457624 4.905520 5.758265 4.943116 6.601756 36 H 6.226871 5.797400 4.347535 6.425883 6.687267 37 H 7.057890 4.636437 5.951537 5.359668 7.665342 38 H 3.722416 5.714531 5.186366 5.678473 3.206038 39 H 4.758628 7.345151 3.366389 7.530146 4.416223 40 H 5.123426 8.510499 2.160513 10.016289 6.443287 41 H 5.871611 9.474060 2.143439 9.928143 5.711353 42 H 1.079033 6.950812 5.234772 8.220180 3.155464 43 H 7.617708 1.078115 9.831155 2.949094 8.492631 44 H 3.141433 8.517149 6.395761 8.550311 1.079180 45 H 9.059134 2.734466 11.387750 2.164148 9.503966 46 H 7.380007 4.051373 8.958588 2.147919 7.055747 47 H 10.790593 5.071953 13.262024 3.409807 10.856924 48 H 9.444802 5.903520 11.263483 3.409385 8.810588 26 27 28 29 30 26 C 0.000000 27 C 2.414051 0.000000 28 C 1.385790 2.789448 0.000000 29 C 2.787993 1.387380 2.425113 0.000000 30 C 2.415367 2.416217 1.403935 1.402359 0.000000 31 C 3.721666 3.723785 2.455062 2.455618 1.428976 32 H 6.813340 6.160384 8.084815 7.541305 8.411608 33 H 5.770627 4.962657 6.870138 6.205114 7.065108 34 H 7.092206 6.512111 8.311811 7.821784 8.642325 35 H 6.273316 4.749760 7.219504 5.937820 7.082918 36 H 7.710094 6.416632 8.776768 7.660837 8.763079 37 H 6.506194 5.574073 7.608847 6.825827 7.756064 38 H 7.014450 5.328164 7.873670 6.410960 7.617684 39 H 8.920018 7.154290 9.822678 8.245529 9.529405 40 H 11.176183 10.300310 12.423747 11.639765 12.644606 41 H 11.307255 9.611167 12.261250 10.710690 11.996907 42 H 9.208624 8.534937 10.325170 9.727818 10.569214 43 H 2.923710 4.322927 4.258676 5.322587 5.304156 44 H 9.681341 8.196940 10.394214 9.022323 10.097727 45 H 1.082884 3.402457 2.128633 3.870740 3.388853 46 H 3.392454 1.081659 3.871082 2.144536 3.397950 47 H 2.145724 3.872273 1.082833 3.406241 2.157627 48 H 3.870934 2.146783 3.406433 1.082944 2.156033 31 32 33 34 35 31 C 0.000000 32 H 9.813120 0.000000 33 H 8.381970 3.275164 0.000000 34 H 10.003672 2.647478 1.773606 0.000000 35 H 8.326167 3.059283 4.266852 4.770223 0.000000 36 H 10.045675 2.494964 4.730684 4.568065 1.773827 37 H 9.066894 2.470090 4.856928 4.903769 1.771376 38 H 8.786713 4.055716 2.596969 3.475181 3.498170 39 H 10.687682 4.309965 4.557475 4.603534 3.565866 40 H 14.008427 4.504787 6.170231 4.679976 6.479832 41 H 13.155553 5.788614 6.627394 6.142273 5.574462 42 H 11.840730 4.962381 3.592817 2.556804 6.885169 43 H 6.638230 5.145756 4.696703 5.388200 5.959719 44 H 11.076926 7.043284 4.765739 5.202237 7.209230 45 H 4.581783 6.840088 5.975220 7.109645 6.731028 46 H 4.597448 5.605229 4.472699 6.013608 3.904340 47 H 2.676196 8.956990 7.758431 9.147929 8.233575 48 H 2.677357 8.072565 6.689695 8.345276 6.155869 36 37 38 39 40 36 H 0.000000 37 H 1.768992 0.000000 38 H 4.014391 4.829873 0.000000 39 H 3.167916 4.713929 2.477494 0.000000 40 H 4.985923 6.172976 6.110216 4.947445 0.000000 41 H 4.524382 6.288242 4.832176 2.490429 4.296550 42 H 6.482687 7.229255 4.545868 5.401913 4.747477 43 H 6.828396 5.594639 6.708437 8.403196 9.338631 44 H 7.385001 8.421469 3.736505 4.828358 7.275224 45 H 8.009711 6.710423 7.536176 9.410412 11.198208 46 H 5.602762 4.978830 4.417628 6.145301 9.562764 47 H 9.754677 8.514978 8.902737 10.875797 13.316356 48 H 7.914125 7.244101 6.495099 8.230267 11.994066 41 42 43 44 45 41 H 0.000000 42 H 6.303238 0.000000 43 H 10.513846 7.606294 0.000000 44 H 6.019063 4.168739 9.314729 0.000000 45 H 11.727348 9.249085 2.265278 10.152269 0.000000 46 H 8.603925 7.990407 4.797686 7.450669 4.296334 47 H 13.306253 11.134534 4.705578 11.319989 2.449933 48 H 10.671389 10.133919 6.341822 8.992020 4.953656 46 47 48 46 H 0.000000 47 H 4.953909 0.000000 48 H 2.474073 4.301033 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): 0.2704696 0.0618079 0.0587746 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 3074.8135564418 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 : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.02D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 5.96D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-23580.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= 42593472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 215. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2445 781. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 215. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3073 1690. Error on total polarization charges = 0.01314 SCF Done: E(RB3LYP) = -1795.81569954 A.U. after 1 cycles NFock= 1 Conv=0.79D-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 0.13946749D+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= 2.3741, EpsInf= 2.2383) 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= 2.3741, EpsInf= 2.2383) 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= 5.03D+02 1.14D+01. AX will form 72 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 7.80D-14 1.00D-09 XBig12= 1.18D+02 1.96D+00. 144 vectors produced by pass 2 Test12= 7.80D-14 1.00D-09 XBig12= 2.30D+00 1.98D-01. 144 vectors produced by pass 3 Test12= 7.80D-14 1.00D-09 XBig12= 1.47D-02 8.07D-03. 144 vectors produced by pass 4 Test12= 7.80D-14 1.00D-09 XBig12= 5.12D-05 5.23D-04. 143 vectors produced by pass 5 Test12= 7.80D-14 1.00D-09 XBig12= 8.84D-08 1.85D-05. 75 vectors produced by pass 6 Test12= 7.80D-14 1.00D-09 XBig12= 1.29D-10 1.08D-06. 3 vectors produced by pass 7 Test12= 7.80D-14 1.00D-09 XBig12= 2.00D-13 6.15D-08. 3 vectors produced by pass 8 Test12= 7.80D-14 1.00D-09 XBig12= 3.28D-14 9.63D-09. 3 vectors produced by pass 9 Test12= 7.80D-14 1.00D-09 XBig12= 1.50D-13 1.94D-08. 3 vectors produced by pass 10 Test12= 7.80D-14 1.00D-09 XBig12= 3.69D-14 9.91D-09. 3 vectors produced by pass 11 Test12= 7.80D-14 1.00D-09 XBig12= 1.74D-13 2.31D-08. 3 vectors produced by pass 12 Test12= 7.80D-14 1.00D-09 XBig12= 9.55D-14 1.53D-08. 3 vectors produced by pass 13 Test12= 7.80D-14 1.00D-09 XBig12= 1.46D-13 2.46D-08. 3 vectors produced by pass 14 Test12= 7.80D-14 1.00D-09 XBig12= 7.80D-14 1.50D-08. 3 vectors produced by pass 15 Test12= 7.80D-14 1.00D-09 XBig12= 6.32D-14 1.59D-08. 3 vectors produced by pass 16 Test12= 7.80D-14 1.00D-09 XBig12= 8.24D-14 1.48D-08. 3 vectors produced by pass 17 Test12= 7.80D-14 1.00D-09 XBig12= 6.54D-14 1.20D-08. 3 vectors produced by pass 18 Test12= 7.80D-14 1.00D-09 XBig12= 7.64D-14 1.46D-08. 3 vectors produced by pass 19 Test12= 7.80D-14 1.00D-09 XBig12= 3.18D-14 8.50D-09. 3 vectors produced by pass 20 Test12= 7.80D-14 1.00D-09 XBig12= 1.09D-13 1.66D-08. 3 vectors produced by pass 21 Test12= 7.80D-14 1.00D-09 XBig12= 7.39D-14 1.38D-08. 3 vectors produced by pass 22 Test12= 7.80D-14 1.00D-09 XBig12= 5.10D-14 1.34D-08. 3 vectors produced by pass 23 Test12= 7.80D-14 1.00D-09 XBig12= 5.60D-14 1.13D-08. 3 vectors produced by pass 24 Test12= 7.80D-14 1.00D-09 XBig12= 9.08D-14 1.64D-08. 3 vectors produced by pass 25 Test12= 7.80D-14 1.00D-09 XBig12= 6.76D-14 1.44D-08. 3 vectors produced by pass 26 Test12= 7.80D-14 1.00D-09 XBig12= 8.85D-14 1.60D-08. 3 vectors produced by pass 27 Test12= 7.80D-14 1.00D-09 XBig12= 5.13D-14 1.03D-08. 3 vectors produced by pass 28 Test12= 7.80D-14 1.00D-09 XBig12= 4.45D-14 1.13D-08. 3 vectors produced by pass 29 Test12= 7.80D-14 1.00D-09 XBig12= 8.40D-14 1.66D-08. 3 vectors produced by pass 30 Test12= 7.80D-14 1.00D-09 XBig12= 1.07D-13 1.51D-08. 3 vectors produced by pass 31 Test12= 7.80D-14 1.00D-09 XBig12= 1.98D-14 6.48D-09. 3 vectors produced by pass 32 Test12= 7.80D-14 1.00D-09 XBig12= 1.13D-13 1.84D-08. 3 vectors produced by pass 33 Test12= 7.80D-14 1.00D-09 XBig12= 1.21D-13 1.85D-08. 3 vectors produced by pass 34 Test12= 7.80D-14 1.00D-09 XBig12= 3.99D-14 1.11D-08. 3 vectors produced by pass 35 Test12= 7.80D-14 1.00D-09 XBig12= 1.10D-13 1.65D-08. 3 vectors produced by pass 36 Test12= 7.80D-14 1.00D-09 XBig12= 7.83D-14 1.33D-08. 3 vectors produced by pass 37 Test12= 7.80D-14 1.00D-09 XBig12= 1.03D-13 1.53D-08. 3 vectors produced by pass 38 Test12= 7.80D-14 1.00D-09 XBig12= 3.45D-14 9.89D-09. 3 vectors produced by pass 39 Test12= 7.80D-14 1.00D-09 XBig12= 1.80D-13 2.01D-08. 3 vectors produced by pass 40 Test12= 7.80D-14 1.00D-09 XBig12= 4.73D-14 1.04D-08. 3 vectors produced by pass 41 Test12= 7.80D-14 1.00D-09 XBig12= 7.74D-14 1.80D-08. 3 vectors produced by pass 42 Test12= 7.80D-14 1.00D-09 XBig12= 6.37D-14 1.20D-08. 3 vectors produced by pass 43 Test12= 7.80D-14 1.00D-09 XBig12= 1.05D-13 1.56D-08. 3 vectors produced by pass 44 Test12= 7.80D-14 1.00D-09 XBig12= 1.88D-13 2.14D-08. 3 vectors produced by pass 45 Test12= 7.80D-14 1.00D-09 XBig12= 7.14D-14 1.15D-08. 3 vectors produced by pass 46 Test12= 7.80D-14 1.00D-09 XBig12= 3.19D-14 8.90D-09. 3 vectors produced by pass 47 Test12= 7.80D-14 1.00D-09 XBig12= 8.88D-14 1.49D-08. 3 vectors produced by pass 48 Test12= 7.80D-14 1.00D-09 XBig12= 6.20D-14 1.18D-08. 3 vectors produced by pass 49 Test12= 7.80D-14 1.00D-09 XBig12= 6.45D-14 1.48D-08. 3 vectors produced by pass 50 Test12= 7.80D-14 1.00D-09 XBig12= 5.11D-14 9.79D-09. 3 vectors produced by pass 51 Test12= 7.80D-14 1.00D-09 XBig12= 8.29D-14 1.23D-08. 3 vectors produced by pass 52 Test12= 7.80D-14 1.00D-09 XBig12= 9.75D-14 1.87D-08. 3 vectors produced by pass 53 Test12= 7.80D-14 1.00D-09 XBig12= 6.18D-14 1.03D-08. 3 vectors produced by pass 54 Test12= 7.80D-14 1.00D-09 XBig12= 1.17D-13 1.65D-08. 3 vectors produced by pass 55 Test12= 7.80D-14 1.00D-09 XBig12= 9.72D-14 1.47D-08. 3 vectors produced by pass 56 Test12= 7.80D-14 1.00D-09 XBig12= 2.48D-14 7.21D-09. 3 vectors produced by pass 57 Test12= 7.80D-14 1.00D-09 XBig12= 1.09D-13 1.57D-08. 3 vectors produced by pass 58 Test12= 7.80D-14 1.00D-09 XBig12= 5.26D-14 1.14D-08. 3 vectors produced by pass 59 Test12= 7.80D-14 1.00D-09 XBig12= 5.03D-14 9.30D-09. 3 vectors produced by pass 60 Test12= 7.80D-14 1.00D-09 XBig12= 5.43D-14 1.14D-08. 3 vectors produced by pass 61 Test12= 7.80D-14 1.00D-09 XBig12= 4.08D-14 8.50D-09. 3 vectors produced by pass 62 Test12= 7.80D-14 1.00D-09 XBig12= 4.68D-14 9.59D-09. 3 vectors produced by pass 63 Test12= 7.80D-14 1.00D-09 XBig12= 6.25D-14 1.29D-08. 3 vectors produced by pass 64 Test12= 7.80D-14 1.00D-09 XBig12= 1.93D-14 6.47D-09. 3 vectors produced by pass 65 Test12= 7.80D-14 1.00D-09 XBig12= 3.07D-14 6.53D-09. 3 vectors produced by pass 66 Test12= 7.80D-14 1.00D-09 XBig12= 9.62D-14 1.42D-08. 3 vectors produced by pass 67 Test12= 7.80D-14 1.00D-09 XBig12= 4.71D-14 9.11D-09. 3 vectors produced by pass 68 Test12= 7.80D-14 1.00D-09 XBig12= 5.99D-14 1.11D-08. 3 vectors produced by pass 69 Test12= 7.80D-14 1.00D-09 XBig12= 5.65D-14 1.05D-08. 3 vectors produced by pass 70 Test12= 7.80D-14 1.00D-09 XBig12= 2.80D-14 8.66D-09. 3 vectors produced by pass 71 Test12= 7.80D-14 1.00D-09 XBig12= 5.90D-14 1.15D-08. 3 vectors produced by pass 72 Test12= 7.80D-14 1.00D-09 XBig12= 8.04D-14 1.28D-08. 3 vectors produced by pass 73 Test12= 7.80D-14 1.00D-09 XBig12= 5.38D-14 1.70D-08. 3 vectors produced by pass 74 Test12= 7.80D-14 1.00D-09 XBig12= 5.69D-14 1.08D-08. 3 vectors produced by pass 75 Test12= 7.80D-14 1.00D-09 XBig12= 9.11D-14 1.39D-08. 3 vectors produced by pass 76 Test12= 7.80D-14 1.00D-09 XBig12= 3.95D-14 1.06D-08. 3 vectors produced by pass 77 Test12= 7.80D-14 1.00D-09 XBig12= 6.57D-14 1.14D-08. 3 vectors produced by pass 78 Test12= 7.80D-14 1.00D-09 XBig12= 1.88D-13 2.31D-08. 3 vectors produced by pass 79 Test12= 7.80D-14 1.00D-09 XBig12= 6.30D-14 1.08D-08. 3 vectors produced by pass 80 Test12= 7.80D-14 1.00D-09 XBig12= 4.39D-14 9.16D-09. 3 vectors produced by pass 81 Test12= 7.80D-14 1.00D-09 XBig12= 4.22D-14 8.99D-09. 3 vectors produced by pass 82 Test12= 7.80D-14 1.00D-09 XBig12= 6.38D-14 1.12D-08. 3 vectors produced by pass 83 Test12= 7.80D-14 1.00D-09 XBig12= 5.38D-14 1.00D-08. 3 vectors produced by pass 84 Test12= 7.80D-14 1.00D-09 XBig12= 9.47D-14 1.39D-08. 2 vectors produced by pass 85 Test12= 7.80D-14 1.00D-09 XBig12= 2.34D-14 7.73D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 1177 with 147 vectors. Isotropic polarizability for W= 0.000000 379.81 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 -- -88.90198 -24.71725 -24.70882 -19.13553 -14.42498 Alpha occ. eigenvalues -- -14.36341 -14.33171 -14.32636 -14.32313 -10.28951 Alpha occ. eigenvalues -- -10.28494 -10.27668 -10.25976 -10.25926 -10.24357 Alpha occ. eigenvalues -- -10.24087 -10.23407 -10.22897 -10.22270 -10.22239 Alpha occ. eigenvalues -- -10.21688 -10.21600 -10.21242 -10.20776 -10.20717 Alpha occ. eigenvalues -- -10.20621 -10.20510 -10.20140 -10.20005 -10.19594 Alpha occ. eigenvalues -- -10.17200 -7.98827 -5.95085 -5.94725 -5.94465 Alpha occ. eigenvalues -- -1.25432 -1.24761 -1.10702 -1.05063 -0.98957 Alpha occ. eigenvalues -- -0.92978 -0.92507 -0.89727 -0.89063 -0.86954 Alpha occ. eigenvalues -- -0.83873 -0.82102 -0.81217 -0.78833 -0.78254 Alpha occ. eigenvalues -- -0.77751 -0.76130 -0.74233 -0.68815 -0.67115 Alpha occ. eigenvalues -- -0.65698 -0.65350 -0.65329 -0.64116 -0.62346 Alpha occ. eigenvalues -- -0.61740 -0.60349 -0.58584 -0.57338 -0.56295 Alpha occ. eigenvalues -- -0.55748 -0.55134 -0.53951 -0.53106 -0.51705 Alpha occ. eigenvalues -- -0.51308 -0.50337 -0.49456 -0.49045 -0.48684 Alpha occ. eigenvalues -- -0.48036 -0.47347 -0.46901 -0.46390 -0.45717 Alpha occ. eigenvalues -- -0.45518 -0.45139 -0.44842 -0.44478 -0.44070 Alpha occ. eigenvalues -- -0.42903 -0.41792 -0.41499 -0.41062 -0.40465 Alpha occ. eigenvalues -- -0.39600 -0.38879 -0.38636 -0.38331 -0.37999 Alpha occ. eigenvalues -- -0.37798 -0.37667 -0.37303 -0.36538 -0.36307 Alpha occ. eigenvalues -- -0.34756 -0.34248 -0.31923 -0.31074 -0.30803 Alpha occ. eigenvalues -- -0.30548 -0.29785 -0.29227 -0.28866 -0.28395 Alpha occ. eigenvalues -- -0.28259 -0.27013 -0.24337 Alpha virt. eigenvalues -- -0.08045 -0.05046 -0.04155 -0.03484 -0.02930 Alpha virt. eigenvalues -- -0.02704 -0.01687 -0.01354 -0.00278 -0.00059 Alpha virt. eigenvalues -- 0.00419 0.00588 0.00974 0.01292 0.01525 Alpha virt. eigenvalues -- 0.01775 0.01904 0.02186 0.02242 0.02344 Alpha virt. eigenvalues -- 0.02861 0.03106 0.03816 0.04266 0.04289 Alpha virt. eigenvalues -- 0.04662 0.04815 0.04952 0.05096 0.05880 Alpha virt. eigenvalues -- 0.06188 0.06477 0.06542 0.07166 0.07275 Alpha virt. eigenvalues -- 0.07657 0.07823 0.07917 0.08433 0.08680 Alpha virt. eigenvalues -- 0.08850 0.09009 0.09286 0.09630 0.10086 Alpha virt. eigenvalues -- 0.10233 0.10307 0.10542 0.10834 0.11015 Alpha virt. eigenvalues -- 0.11106 0.11487 0.11613 0.11754 0.11939 Alpha virt. eigenvalues -- 0.12153 0.12269 0.12344 0.12539 0.12728 Alpha virt. eigenvalues -- 0.12761 0.12968 0.13124 0.13275 0.13593 Alpha virt. eigenvalues -- 0.13721 0.13870 0.14107 0.14227 0.14397 Alpha virt. eigenvalues -- 0.14659 0.14886 0.15097 0.15372 0.15659 Alpha virt. eigenvalues -- 0.15828 0.16006 0.16143 0.16433 0.16501 Alpha virt. eigenvalues -- 0.16589 0.16992 0.17196 0.17373 0.17500 Alpha virt. eigenvalues -- 0.17664 0.17972 0.18147 0.18344 0.18807 Alpha virt. eigenvalues -- 0.19059 0.19201 0.19348 0.19520 0.19617 Alpha virt. eigenvalues -- 0.20199 0.20310 0.20604 0.20780 0.21111 Alpha virt. eigenvalues -- 0.21379 0.21415 0.22041 0.22335 0.22414 Alpha virt. eigenvalues -- 0.22616 0.22681 0.22986 0.23199 0.23619 Alpha virt. eigenvalues -- 0.23799 0.23936 0.24178 0.24331 0.24495 Alpha virt. eigenvalues -- 0.24682 0.25243 0.25490 0.25580 0.25675 Alpha virt. eigenvalues -- 0.25887 0.26000 0.26239 0.26481 0.26604 Alpha virt. eigenvalues -- 0.26900 0.27116 0.27498 0.27586 0.27849 Alpha virt. eigenvalues -- 0.27930 0.28084 0.28323 0.28686 0.29007 Alpha virt. eigenvalues -- 0.29115 0.29398 0.29468 0.29779 0.30335 Alpha virt. eigenvalues -- 0.30450 0.30663 0.30897 0.31086 0.31110 Alpha virt. eigenvalues -- 0.31663 0.31884 0.32337 0.32452 0.32924 Alpha virt. eigenvalues -- 0.32964 0.33294 0.33494 0.34104 0.34328 Alpha virt. eigenvalues -- 0.34604 0.34691 0.35022 0.35636 0.35756 Alpha virt. eigenvalues -- 0.36146 0.36355 0.36575 0.36737 0.37412 Alpha virt. eigenvalues -- 0.37885 0.37933 0.38435 0.38829 0.39171 Alpha virt. eigenvalues -- 0.39766 0.40030 0.40353 0.40728 0.41082 Alpha virt. eigenvalues -- 0.41359 0.41510 0.41697 0.42472 0.42977 Alpha virt. eigenvalues -- 0.43339 0.43733 0.43934 0.44122 0.44779 Alpha virt. eigenvalues -- 0.44883 0.45457 0.46434 0.46585 0.47050 Alpha virt. eigenvalues -- 0.47421 0.47753 0.48052 0.49346 0.49690 Alpha virt. eigenvalues -- 0.50322 0.50756 0.51313 0.52619 0.53609 Alpha virt. eigenvalues -- 0.54090 0.54214 0.55053 0.55534 0.55758 Alpha virt. eigenvalues -- 0.56381 0.56866 0.57295 0.57853 0.58153 Alpha virt. eigenvalues -- 0.58478 0.58844 0.59347 0.59639 0.59874 Alpha virt. eigenvalues -- 0.60205 0.60702 0.61573 0.61843 0.62383 Alpha virt. eigenvalues -- 0.62840 0.63086 0.63386 0.63653 0.64051 Alpha virt. eigenvalues -- 0.64188 0.64554 0.65184 0.65424 0.65712 Alpha virt. eigenvalues -- 0.66367 0.67057 0.67726 0.68029 0.68581 Alpha virt. eigenvalues -- 0.68954 0.69029 0.69700 0.70087 0.70245 Alpha virt. eigenvalues -- 0.70546 0.71170 0.71838 0.72049 0.72319 Alpha virt. eigenvalues -- 0.72677 0.73040 0.73823 0.74041 0.74823 Alpha virt. eigenvalues -- 0.75304 0.75660 0.76237 0.76359 0.76788 Alpha virt. eigenvalues -- 0.77036 0.77344 0.78022 0.78421 0.78586 Alpha virt. eigenvalues -- 0.79188 0.79914 0.80247 0.80542 0.81222 Alpha virt. eigenvalues -- 0.82082 0.82241 0.82775 0.83273 0.84301 Alpha virt. eigenvalues -- 0.84473 0.86007 0.86276 0.87055 0.87584 Alpha virt. eigenvalues -- 0.87739 0.88346 0.88841 0.89102 0.89498 Alpha virt. eigenvalues -- 0.89884 0.89993 0.90159 0.90664 0.91158 Alpha virt. eigenvalues -- 0.91700 0.91865 0.92513 0.93064 0.93643 Alpha virt. eigenvalues -- 0.94061 0.94399 0.94830 0.95429 0.95577 Alpha virt. eigenvalues -- 0.96313 0.96863 0.97381 0.97616 0.98054 Alpha virt. eigenvalues -- 0.98691 0.99014 0.99342 1.00473 1.00949 Alpha virt. eigenvalues -- 1.01267 1.01355 1.02417 1.03034 1.03299 Alpha virt. eigenvalues -- 1.03753 1.04617 1.05186 1.05721 1.05856 Alpha virt. eigenvalues -- 1.06038 1.06406 1.07065 1.07838 1.08579 Alpha virt. eigenvalues -- 1.09196 1.10214 1.10445 1.11391 1.12377 Alpha virt. eigenvalues -- 1.13203 1.13764 1.14358 1.15639 1.16237 Alpha virt. eigenvalues -- 1.17400 1.17729 1.18118 1.18956 1.20873 Alpha virt. eigenvalues -- 1.21270 1.23450 1.23651 1.25048 1.27157 Alpha virt. eigenvalues -- 1.27693 1.27932 1.29220 1.29537 1.30210 Alpha virt. eigenvalues -- 1.30615 1.31694 1.32337 1.33450 1.34318 Alpha virt. eigenvalues -- 1.35226 1.36562 1.37305 1.37665 1.38963 Alpha virt. eigenvalues -- 1.39614 1.41264 1.43086 1.43921 1.44159 Alpha virt. eigenvalues -- 1.44898 1.45487 1.46564 1.47322 1.48261 Alpha virt. eigenvalues -- 1.48958 1.49502 1.49925 1.50357 1.50667 Alpha virt. eigenvalues -- 1.51460 1.51717 1.51947 1.52360 1.52798 Alpha virt. eigenvalues -- 1.53735 1.54691 1.54864 1.55270 1.55716 Alpha virt. eigenvalues -- 1.56393 1.57218 1.57914 1.58770 1.59314 Alpha virt. eigenvalues -- 1.59870 1.60349 1.61018 1.61447 1.61727 Alpha virt. eigenvalues -- 1.62532 1.63197 1.64635 1.65132 1.66532 Alpha virt. eigenvalues -- 1.66926 1.67664 1.67991 1.68100 1.68569 Alpha virt. eigenvalues -- 1.69338 1.69619 1.70679 1.71558 1.72211 Alpha virt. eigenvalues -- 1.73011 1.73684 1.73943 1.74390 1.75041 Alpha virt. eigenvalues -- 1.75313 1.75772 1.76061 1.77344 1.78053 Alpha virt. eigenvalues -- 1.78548 1.79107 1.80011 1.81046 1.81783 Alpha virt. eigenvalues -- 1.82657 1.83292 1.84267 1.85675 1.87487 Alpha virt. eigenvalues -- 1.87922 1.88794 1.88960 1.89969 1.90472 Alpha virt. eigenvalues -- 1.91198 1.91879 1.92743 1.93235 1.93955 Alpha virt. eigenvalues -- 1.94894 1.95228 1.95507 1.95790 1.96584 Alpha virt. eigenvalues -- 1.97119 1.97981 1.98576 1.99012 1.99096 Alpha virt. eigenvalues -- 1.99737 2.00868 2.01326 2.02955 2.04631 Alpha virt. eigenvalues -- 2.05095 2.06040 2.06797 2.07631 2.08376 Alpha virt. eigenvalues -- 2.08783 2.08935 2.09822 2.10322 2.11440 Alpha virt. eigenvalues -- 2.11812 2.12298 2.13521 2.14017 2.15028 Alpha virt. eigenvalues -- 2.16210 2.17058 2.19263 2.20713 2.20946 Alpha virt. eigenvalues -- 2.22328 2.23670 2.24625 2.26880 2.27847 Alpha virt. eigenvalues -- 2.28566 2.30972 2.31396 2.32015 2.33442 Alpha virt. eigenvalues -- 2.33992 2.34929 2.35402 2.36090 2.37983 Alpha virt. eigenvalues -- 2.39501 2.40871 2.43222 2.43275 2.44251 Alpha virt. eigenvalues -- 2.44737 2.45555 2.46053 2.46654 2.47058 Alpha virt. eigenvalues -- 2.49158 2.51486 2.52520 2.54715 2.55517 Alpha virt. eigenvalues -- 2.57922 2.59037 2.59800 2.60375 2.60778 Alpha virt. eigenvalues -- 2.61927 2.62298 2.62874 2.63554 2.64024 Alpha virt. eigenvalues -- 2.65348 2.66113 2.67012 2.68428 2.69156 Alpha virt. eigenvalues -- 2.69772 2.70817 2.70907 2.71218 2.72042 Alpha virt. eigenvalues -- 2.72338 2.73346 2.74013 2.74790 2.75594 Alpha virt. eigenvalues -- 2.76166 2.76495 2.77636 2.78692 2.79046 Alpha virt. eigenvalues -- 2.79617 2.80335 2.80789 2.81700 2.82010 Alpha virt. eigenvalues -- 2.82346 2.83914 2.84721 2.85109 2.85835 Alpha virt. eigenvalues -- 2.86181 2.87080 2.88490 2.89554 2.90273 Alpha virt. eigenvalues -- 2.91028 2.91392 2.92408 2.93310 2.95126 Alpha virt. eigenvalues -- 2.95283 2.95794 2.97651 2.97995 2.98473 Alpha virt. eigenvalues -- 2.98623 3.01171 3.02636 3.03566 3.05393 Alpha virt. eigenvalues -- 3.06174 3.07668 3.08199 3.09147 3.09960 Alpha virt. eigenvalues -- 3.11475 3.12829 3.13844 3.14309 3.14947 Alpha virt. eigenvalues -- 3.16854 3.18590 3.19937 3.20286 3.20328 Alpha virt. eigenvalues -- 3.22453 3.25349 3.25890 3.27233 3.29556 Alpha virt. eigenvalues -- 3.33200 3.35272 3.36898 3.39054 3.42637 Alpha virt. eigenvalues -- 3.43265 3.47122 3.49864 3.51682 3.53382 Alpha virt. eigenvalues -- 3.54557 3.55858 3.57253 3.57726 3.61289 Alpha virt. eigenvalues -- 3.63263 3.67174 3.68567 3.70970 3.73979 Alpha virt. eigenvalues -- 3.77161 3.77705 3.78441 3.81255 3.81868 Alpha virt. eigenvalues -- 3.82688 3.84190 3.84421 3.88803 3.90665 Alpha virt. eigenvalues -- 3.91700 3.92519 3.93788 3.94732 3.96754 Alpha virt. eigenvalues -- 3.97924 3.99026 4.00234 4.01357 4.03186 Alpha virt. eigenvalues -- 4.05344 4.06280 4.07488 4.09965 4.11026 Alpha virt. eigenvalues -- 4.12236 4.15445 4.16291 4.19062 4.20388 Alpha virt. eigenvalues -- 4.23734 4.27645 4.33171 4.46685 4.47853 Alpha virt. eigenvalues -- 4.58699 4.61474 4.66233 4.80264 4.81107 Alpha virt. eigenvalues -- 4.82488 4.85701 4.87225 5.07426 5.09278 Alpha virt. eigenvalues -- 5.23804 5.42620 5.49949 5.71719 6.32081 Alpha virt. eigenvalues -- 6.38655 6.43008 6.51413 6.70594 6.79665 Alpha virt. eigenvalues -- 8.06256 17.31004 17.51342 17.54212 23.55275 Alpha virt. eigenvalues -- 23.58679 23.75470 23.76992 23.85547 23.86414 Alpha virt. eigenvalues -- 23.88566 23.89640 23.92341 23.92943 23.93857 Alpha virt. eigenvalues -- 23.94011 23.97118 24.00599 24.00920 24.05614 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13 C -0.154793 -0.362889 0.001469 -0.419825 0.017121 -0.058533 14 C 0.044236 0.007950 -0.000249 -0.038159 -0.061027 0.202698 15 C -3.896341 -0.001651 -0.000028 -0.168991 0.048588 -0.646255 16 C -0.108155 0.705171 -0.025714 -0.042435 0.603341 -0.040619 17 C 0.068853 0.064932 -0.058608 0.124478 0.447653 0.005565 18 C 3.828771 0.005053 0.000000 -0.024133 -0.000794 0.700508 19 C -0.075587 -0.077780 -0.226266 0.066112 0.050118 -0.004363 20 C 0.026341 0.004152 -0.214920 0.144122 -0.059748 0.004762 21 C 0.005902 -0.003674 -0.000610 -0.014365 -0.096269 0.006332 22 C -4.452514 -0.001783 -0.000001 -0.005284 -0.003073 -0.581854 23 C -0.009514 0.056970 0.579539 0.007587 0.105192 -0.001687 24 C 0.296042 0.000410 0.000000 -0.005344 -0.006059 -0.448946 25 C -0.001871 -0.000417 0.000101 0.002991 -0.208617 0.002013 26 C -0.653792 0.000098 -0.000000 -0.001413 -0.002113 -0.307738 27 C 0.944356 -0.000222 0.000000 0.002800 0.007012 0.603393 28 C -0.227482 0.000004 -0.000000 -0.000390 -0.000444 -0.067404 29 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0.000020 -0.000009 0.000039 -0.077661 -0.000002 -0.027514 46 H 0.000157 0.001284 0.000250 0.016687 -0.000157 -0.224168 47 H 0.000000 0.000000 -0.000002 0.021473 -0.000000 0.043174 48 H 0.000001 -0.000051 -0.000011 -0.000236 0.000001 0.091333 25 26 27 28 29 30 1 S -0.001871 -0.653792 0.944356 -0.227482 0.241342 -0.013580 2 F -0.000417 0.000098 -0.000222 0.000004 -0.000021 0.000001 3 F 0.000101 -0.000000 0.000000 -0.000000 0.000000 0.000000 4 O 0.002991 -0.001413 0.002800 -0.000390 0.006438 0.000681 5 N -0.208617 -0.002113 0.007012 -0.000444 0.004572 0.000429 6 N 0.002013 -0.307738 0.603393 -0.067404 0.187137 0.008899 7 N 0.314694 0.005283 -0.009946 0.000493 -0.003621 -0.000161 8 N 0.311037 -0.000103 0.000076 -0.000008 0.000058 -0.000001 9 N -0.000000 0.018394 0.013202 -0.012154 0.034773 1.018750 10 C 0.113318 0.021312 -0.117240 0.035859 0.050638 -0.001957 11 C -0.011049 -0.030788 -0.000700 -0.002552 -0.031430 -0.021583 12 C -0.186354 -0.026713 0.106508 -0.008284 0.001263 0.006847 13 C 0.083570 -0.017706 -0.003410 -0.001214 0.008025 0.001007 14 C -0.000683 -0.069516 0.051316 -0.009928 0.026715 -0.006086 15 C -0.018854 -1.130803 -0.588916 0.051589 0.003587 -0.006660 16 C -0.034275 0.006878 -0.008566 -0.000511 -0.001403 -0.000623 17 C 0.002590 0.001086 0.012856 0.000378 0.008147 0.000532 18 C 0.005762 -0.465574 0.608109 -0.154020 -0.395390 -0.445551 19 C 0.007038 0.000521 0.000392 -0.000030 0.000445 -0.000034 20 C -0.035853 -0.000492 0.004742 -0.000028 0.000759 0.000093 21 C -0.058689 0.000619 0.003531 -0.000117 0.000042 -0.000010 22 C 0.002566 2.030036 -2.484576 -0.254409 -0.302000 -0.059011 23 C 0.015306 0.000104 -0.000457 0.000007 -0.000102 -0.000005 24 C 0.001757 0.580316 0.618372 -2.011881 -2.859091 0.640006 25 C 5.352055 0.000561 -0.001856 0.000076 -0.000682 -0.000065 26 C 0.000561 8.899712 -1.774479 0.856498 -0.925514 -0.064896 27 C -0.001856 -1.774479 9.593425 -0.406461 -0.380572 -0.399443 28 C 0.000076 0.856498 -0.406461 10.556705 -2.410062 -0.252239 29 C -0.000682 -0.925514 -0.380572 -2.410062 12.609745 0.835364 30 C -0.000065 -0.064896 -0.399443 -0.252239 0.835364 14.802830 31 C 0.000005 -0.836126 -0.502920 0.693465 -0.393270 -12.012198 32 H -0.001508 0.029846 -0.040577 0.002034 -0.011008 -0.002146 33 H -0.008740 -0.000921 -0.024868 0.001090 -0.010651 0.000198 34 H -0.013256 -0.002991 -0.001105 -0.000015 -0.000640 0.000444 35 H -0.000005 0.005718 -0.008291 0.001353 -0.015906 -0.000092 36 H 0.000997 -0.000283 0.001773 -0.000192 0.000865 -0.000183 37 H -0.000141 -0.003124 0.013778 -0.000668 0.005628 0.001180 38 H -0.011652 -0.002296 0.002404 -0.000288 0.000717 0.001210 39 H 0.002348 0.000074 0.001024 -0.000038 0.000867 -0.000015 40 H -0.000029 -0.000024 0.000054 -0.000001 0.000010 0.000000 41 H -0.002263 -0.000007 0.000014 -0.000001 0.000002 0.000002 42 H 0.028684 0.000077 -0.000057 -0.000010 -0.000025 -0.000023 43 H 0.000012 -0.008317 -0.060720 -0.022448 -0.010125 -0.004456 44 H 0.441821 0.000017 -0.000086 0.000007 -0.000103 -0.000006 45 H 0.000009 0.395315 0.004856 0.093734 -0.041523 -0.030179 46 H 0.000085 -0.031570 0.422342 -0.050501 0.239267 -0.060990 47 H 0.000000 -0.020752 0.016594 0.244871 0.075041 0.031759 48 H 0.000010 0.028125 0.011850 0.070148 0.200181 0.005347 31 32 33 34 35 36 1 S -0.015518 -0.114564 -0.059795 -0.085707 0.015067 -0.012995 2 F 0.000000 0.001981 0.001249 -0.027258 0.000345 0.001227 3 F -0.000000 0.000035 0.000004 -0.000230 0.000015 -0.000617 4 O 0.000066 0.018340 0.008886 0.003371 -0.007044 0.005827 5 N 0.000034 -0.007167 0.140859 -0.047741 -0.002597 0.008933 6 N -0.002032 -0.012750 -0.023352 -0.014529 -0.013445 0.033526 7 N 0.000017 0.012229 -0.006709 0.018603 0.003074 0.002026 8 N 0.000000 -0.000164 0.013409 0.003617 -0.000010 -0.000081 9 N -0.875851 0.000001 0.000001 -0.000000 0.000003 0.000000 10 C 0.003752 -0.849276 0.056380 0.015990 -0.004228 0.139485 11 C -0.008834 0.729605 -0.078183 0.006929 0.029522 -0.303339 12 C -0.001064 0.201957 0.056900 0.256788 0.007426 -0.116558 13 C 0.000295 -0.629081 -0.008069 0.086106 -0.054507 0.210985 14 C -0.000557 -0.283819 -0.034451 0.005702 0.383630 0.510976 15 C 0.062933 0.283389 0.001469 0.168239 -0.013553 -0.169330 16 C -0.000099 0.019835 0.036856 0.033184 0.006603 0.046382 17 C 0.000211 -0.060886 0.087113 -0.071445 0.010414 0.069997 18 C 0.316952 0.298609 -0.070455 -0.099387 0.025483 0.005986 19 C 0.000001 0.410048 -0.015817 -0.037601 -0.006964 -0.047429 20 C 0.000011 0.040306 0.011152 -0.001926 0.004162 -0.059292 21 C -0.000022 -0.000706 -0.028521 0.005590 -0.000144 -0.002097 22 C -0.029456 -0.012647 0.032999 0.049459 -0.000601 -0.000995 23 C -0.000001 -0.007841 0.013021 -0.001902 0.001901 0.045306 24 C -2.218620 0.030913 0.014146 0.000572 0.012905 -0.001839 25 C 0.000005 -0.001508 -0.008740 -0.013256 -0.000005 0.000997 26 C -0.836126 0.029846 -0.000921 -0.002991 0.005718 -0.000283 27 C -0.502920 -0.040577 -0.024868 -0.001105 -0.008291 0.001773 28 C 0.693465 0.002034 0.001090 -0.000015 0.001353 -0.000192 29 C -0.393270 -0.011008 -0.010651 -0.000640 -0.015906 0.000865 30 C -12.012198 -0.002146 0.000198 0.000444 -0.000092 -0.000183 31 C 23.772247 -0.000326 -0.000180 0.000094 -0.000651 -0.000048 32 H -0.000326 0.777169 -0.010039 -0.011855 0.008596 -0.031845 33 H -0.000180 -0.010039 0.642416 -0.054641 -0.000110 0.004682 34 H 0.000094 -0.011855 -0.054641 0.587318 -0.000630 -0.001050 35 H -0.000651 0.008596 -0.000110 -0.000630 0.478508 -0.032207 36 H -0.000048 -0.031845 0.004682 -0.001050 -0.032207 0.599695 37 H 0.000290 -0.012441 -0.002342 0.001080 -0.026403 -0.044658 38 H 0.000120 -0.009295 0.001768 0.004800 0.003954 -0.003467 39 H -0.000001 -0.000322 0.002692 -0.003029 -0.004435 0.001410 40 H 0.000000 -0.003091 0.000021 -0.000445 -0.000050 -0.000986 41 H 0.000000 0.001884 -0.000372 0.001097 0.000508 -0.003372 42 H -0.000003 0.002063 -0.001805 -0.019974 0.000044 -0.000396 43 H 0.000485 0.000064 -0.003243 0.003258 -0.000267 0.000188 44 H 0.000001 -0.000183 -0.000595 0.000419 -0.000018 0.000045 45 H 0.041488 0.000323 -0.000762 -0.000416 0.000190 -0.000056 46 H 0.064182 -0.001541 -0.007302 0.000031 -0.005594 -0.000681 47 H -0.116267 0.000013 0.000030 0.000011 -0.000041 0.000003 48 H -0.123833 0.000090 0.000108 -0.000015 0.000543 0.000059 37 38 39 40 41 42 1 S 0.021402 -0.001258 -0.000207 0.001231 -0.000154 0.004475 2 F -0.000794 -0.000367 0.001004 -0.014688 0.000572 0.000120 3 F -0.000000 -0.000096 0.001032 -0.018178 -0.023584 -0.000099 4 O -0.001719 0.189549 0.020514 -0.000119 -0.000120 0.000073 5 N -0.001422 -0.033006 0.001992 -0.001168 -0.002504 -0.129665 6 N -0.007681 -0.011532 0.002675 -0.000146 -0.000055 0.000127 7 N -0.002514 0.015258 -0.016813 -0.001841 -0.000726 0.003186 8 N 0.000018 0.006123 -0.000851 0.000283 0.000213 -0.062329 9 N -0.000001 0.000000 0.000000 -0.000000 -0.000000 0.000000 10 C -0.185181 0.131544 -0.059903 0.022640 0.046656 -0.022259 11 C 0.034210 -0.075274 0.064173 0.000187 0.008008 0.005817 12 C 0.021455 -0.132902 0.001157 0.007458 0.026034 0.052791 13 C -0.040509 0.105144 -0.114174 0.051653 -0.000144 -0.022500 14 C 0.417528 0.023052 0.001414 0.006204 -0.000063 -0.000714 15 C 0.124790 0.048548 0.024735 -0.009087 0.005122 -0.000306 16 C -0.000084 0.015293 0.053068 -0.281100 -0.016759 0.018493 17 C -0.024585 0.018143 0.344006 0.046993 -0.011833 -0.006920 18 C -0.011360 -0.050826 0.006718 -0.000839 -0.000266 0.003809 19 C 0.017036 -0.024923 0.108543 0.771128 -0.081051 0.008268 20 C 0.002546 0.029671 -0.152535 -0.045073 0.562319 -0.002047 21 C 0.000758 -0.001416 0.009702 -0.001388 -0.000281 0.451900 22 C -0.018051 0.009612 -0.001306 -0.000336 0.000074 -0.001460 23 C -0.005863 0.014077 0.020631 -0.286164 -0.222697 0.005980 24 C -0.005139 -0.009017 -0.000754 -0.000027 -0.000006 -0.000188 25 C -0.000141 -0.011652 0.002348 -0.000029 -0.002263 0.028684 26 C -0.003124 -0.002296 0.000074 -0.000024 -0.000007 0.000077 27 C 0.013778 0.002404 0.001024 0.000054 0.000014 -0.000057 28 C -0.000668 -0.000288 -0.000038 -0.000001 -0.000001 -0.000010 29 C 0.005628 0.000717 0.000867 0.000010 0.000002 -0.000025 30 C 0.001180 0.001210 -0.000015 0.000000 0.000002 -0.000023 31 C 0.000290 0.000120 -0.000001 0.000000 0.000000 -0.000003 32 H -0.012441 -0.009295 -0.000322 -0.003091 0.001884 0.002063 33 H -0.002342 0.001768 0.002692 0.000021 -0.000372 -0.001805 34 H 0.001080 0.004800 -0.003029 -0.000445 0.001097 -0.019974 35 H -0.026403 0.003954 -0.004435 -0.000050 0.000508 0.000044 36 H -0.044658 -0.003467 0.001410 -0.000986 -0.003372 -0.000396 37 H 0.563193 -0.001228 0.001577 0.000244 0.000176 -0.000036 38 H -0.001228 0.436087 -0.009918 0.000004 0.000780 0.000503 39 H 0.001577 -0.009918 0.494217 0.002282 -0.019447 0.000804 40 H 0.000244 0.000004 0.002282 0.499191 -0.002077 -0.000353 41 H 0.000176 0.000780 -0.019447 -0.002077 0.497983 -0.000331 42 H -0.000036 0.000503 0.000804 -0.000353 -0.000331 0.497575 43 H -0.001179 0.000069 -0.000028 -0.000011 0.000001 -0.000032 44 H 0.000017 -0.001315 0.000092 0.000005 -0.000100 0.000421 45 H 0.000306 0.000029 0.000011 0.000000 -0.000000 0.000008 46 H 0.002160 -0.004953 0.000603 0.000001 -0.000029 0.000035 47 H -0.000027 -0.000018 -0.000000 -0.000000 0.000000 -0.000000 48 H -0.000121 0.000158 -0.000012 -0.000000 -0.000000 0.000000 43 44 45 46 47 48 1 S -0.143931 -0.000018 0.049061 0.014448 -0.002869 -0.000740 2 F -0.000049 0.000028 0.000001 -0.000028 -0.000000 0.000000 3 F -0.000000 0.000002 -0.000000 0.000000 0.000000 -0.000000 4 O -0.000279 -0.001000 0.000018 0.002001 -0.000002 -0.000142 5 N -0.000855 -0.002282 -0.000115 -0.001344 0.000004 -0.000054 6 N -0.008879 0.000105 0.001879 0.036061 -0.000099 -0.001484 7 N 0.000040 -0.070160 0.000058 -0.001948 -0.000003 0.000040 8 N 0.000012 -0.071616 -0.000004 -0.000042 0.000000 -0.000000 9 N 0.000007 -0.000000 -0.000540 -0.001010 0.001382 0.002380 10 C 0.010187 0.020861 0.002755 0.012132 0.000017 0.000687 11 C -0.020159 0.002188 0.000436 -0.008084 0.000073 0.000888 12 C -0.002777 -0.012449 -0.001066 0.003779 0.000023 -0.000678 13 C 0.005499 0.001406 -0.000149 -0.005341 0.000015 0.000135 14 C 0.003153 0.000517 -0.000287 -0.000304 -0.000001 0.000797 15 C 0.169721 -0.000180 -0.055078 -0.005533 0.003748 -0.003291 16 C 0.000131 -0.002499 0.000074 -0.006285 -0.000002 0.000088 17 C -0.001763 -0.005044 0.000110 0.005559 -0.000003 -0.000239 18 C -0.182981 0.000372 0.014174 -0.047412 -0.008499 0.002358 19 C -0.000615 0.000215 0.000020 0.000157 0.000000 0.000001 20 C -0.000160 -0.002698 -0.000009 0.001284 0.000000 -0.000051 21 C -0.000675 0.029739 0.000039 0.000250 -0.000002 -0.000011 22 C 0.567451 -0.000049 -0.077661 0.016687 0.021473 -0.000236 23 C 0.000066 -0.000257 -0.000002 -0.000157 -0.000000 0.000001 24 C -0.036207 0.000160 -0.027514 -0.224168 0.043174 0.091333 25 C 0.000012 0.441821 0.000009 0.000085 0.000000 0.000010 26 C -0.008317 0.000017 0.395315 -0.031570 -0.020752 0.028125 27 C -0.060720 -0.000086 0.004856 0.422342 0.016594 0.011850 28 C -0.022448 0.000007 0.093734 -0.050501 0.244871 0.070148 29 C -0.010125 -0.000103 -0.041523 0.239267 0.075041 0.200181 30 C -0.004456 -0.000006 -0.030179 -0.060990 0.031759 0.005347 31 C 0.000485 0.000001 0.041488 0.064182 -0.116267 -0.123833 32 H 0.000064 -0.000183 0.000323 -0.001541 0.000013 0.000090 33 H -0.003243 -0.000595 -0.000762 -0.007302 0.000030 0.000108 34 H 0.003258 0.000419 -0.000416 0.000031 0.000011 -0.000015 35 H -0.000267 -0.000018 0.000190 -0.005594 -0.000041 0.000543 36 H 0.000188 0.000045 -0.000056 -0.000681 0.000003 0.000059 37 H -0.001179 0.000017 0.000306 0.002160 -0.000027 -0.000121 38 H 0.000069 -0.001315 0.000029 -0.004953 -0.000018 0.000158 39 H -0.000028 0.000092 0.000011 0.000603 -0.000000 -0.000012 40 H -0.000011 0.000005 0.000000 0.000001 -0.000000 -0.000000 41 H 0.000001 -0.000100 -0.000000 -0.000029 0.000000 -0.000000 42 H -0.000032 0.000421 0.000008 0.000035 -0.000000 0.000000 43 H 0.440933 -0.000002 -0.021885 0.001559 0.004712 -0.000290 44 H -0.000002 0.478915 0.000000 0.000009 0.000000 0.000002 45 H -0.021885 0.000000 0.599421 -0.007678 -0.035577 0.004092 46 H 0.001559 0.000009 -0.007678 0.539354 0.004248 -0.033872 47 H 0.004712 0.000000 -0.035577 0.004248 0.513768 -0.004776 48 H -0.000290 0.000002 0.004092 -0.033872 -0.004776 0.514811 Mulliken charges: 1 1 S -0.132823 2 F -0.118609 3 F -0.171761 4 O -0.162320 5 N 0.179053 6 N 0.355377 7 N -0.145700 8 N -0.174771 9 N -0.209303 10 C 0.984383 11 C 0.045259 12 C -1.162490 13 C 0.842222 14 C -0.894578 15 C 0.283541 16 C -1.340635 17 C 0.042720 18 C -0.177224 19 C 0.304039 20 C -0.162568 21 C -0.015498 22 C -0.141574 23 C -0.829738 24 C 1.122467 25 C -0.092546 26 C -0.502539 27 C -0.229314 28 C -0.714533 29 C -0.748491 30 C 2.026611 31 C -1.818774 32 H 0.245749 33 H 0.324474 34 H 0.245085 35 H 0.197826 36 H 0.143626 37 H 0.167903 38 H 0.326429 39 H 0.214419 40 H 0.257632 41 H 0.236799 42 H 0.186278 43 H 0.324786 44 H 0.193294 45 H 0.092093 46 H 0.140132 47 H 0.227982 48 H 0.235612 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.132823 2 F -0.118609 3 F -0.171761 4 O 0.164109 5 N 0.179053 6 N 0.355377 7 N -0.145700 8 N -0.174771 9 N -0.209303 10 C 0.984383 11 C 0.291009 12 C -0.592931 13 C 0.842222 14 C -0.385224 15 C 0.283541 16 C -1.340635 17 C 0.257139 18 C -0.177224 19 C 0.561671 20 C 0.074231 21 C 0.170780 22 C 0.183212 23 C -0.829738 24 C 1.122467 25 C 0.100748 26 C -0.410446 27 C -0.089183 28 C -0.486552 29 C -0.512879 30 C 2.026611 31 C -1.818774 APT charges: 1 1 S -0.183712 2 F -0.626663 3 F -0.722013 4 O -0.791524 5 N -0.342805 6 N -0.607149 7 N -0.399469 8 N -0.574521 9 N -0.580054 10 C 0.618304 11 C 0.065819 12 C 0.296866 13 C -0.216863 14 C -0.002739 15 C 0.433961 16 C 0.670827 17 C 0.023248 18 C 0.119058 19 C -0.240572 20 C -0.180062 21 C 0.384491 22 C -0.045459 23 C 0.818435 24 C 0.345995 25 C 0.304002 26 C -0.205237 27 C -0.222417 28 C 0.059971 29 C 0.093142 30 C -0.133431 31 C 0.469105 32 H 0.004600 33 H -0.017200 34 H 0.049619 35 H 0.032742 36 H -0.012428 37 H -0.012246 38 H 0.446301 39 H 0.108801 40 H 0.107296 41 H 0.078279 42 H 0.109254 43 H 0.108066 44 H 0.083233 45 H 0.057690 46 H 0.101849 47 H 0.062505 48 H 0.063106 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S -0.183712 2 F -0.626663 3 F -0.722013 4 O -0.345223 5 N -0.342805 6 N -0.607149 7 N -0.399469 8 N -0.574521 9 N -0.580054 10 C 0.618304 11 C 0.070418 12 C 0.329285 13 C -0.216863 14 C 0.005328 15 C 0.433961 16 C 0.670827 17 C 0.132049 18 C 0.119058 19 C -0.133276 20 C -0.101783 21 C 0.493745 22 C 0.062607 23 C 0.818435 24 C 0.345995 25 C 0.387235 26 C -0.147547 27 C -0.120568 28 C 0.122475 29 C 0.156248 30 C -0.133431 31 C 0.469105 Electronic spatial extent (au): = 17651.0084 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.7901 Y= -3.2062 Z= 4.6038 Tot= 7.3770 Quadrupole moment (field-independent basis, Debye-Ang): XX= -261.5883 YY= -195.9868 ZZ= -172.7109 XY= -5.6286 XZ= 25.1583 YZ= -6.2190 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -51.4930 YY= 14.1086 ZZ= 37.3844 XY= -5.6286 XZ= 25.1583 YZ= -6.2190 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -585.4144 YYY= 5.4552 ZZZ= -43.4655 XYY= 17.7163 XXY= -132.9938 XXZ= 219.4260 XZZ= -25.1438 YZZ= 15.8095 YYZ= -40.4682 XYZ= 25.5873 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -27087.5102 YYYY= -3223.0042 ZZZZ= -2004.5095 XXXY= -800.1354 XXXZ= 1562.6175 YYYX= 370.1100 YYYZ= 1.7506 ZZZX= 34.9565 ZZZY= 134.6786 XXYY= -4099.7894 XXZZ= -3541.7250 YYZZ= -863.9996 XXYZ= 49.8468 YYXZ= 63.7165 ZZXY= -46.3907 N-N= 3.074813556442D+03 E-N=-1.035762009942D+04 KE= 1.789704731985D+03 Exact polarizability: 507.734 37.606 275.031 -33.207 -43.279 356.664 Approx polarizability: 606.576 52.330 351.007 -56.530 -77.019 534.191 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 --- -3.6632 -0.0016 -0.0012 0.0017 2.5247 4.6627 Low frequencies --- 11.5621 17.5084 22.8393 Diagonal vibrational polarizability: 56.9431232 185.9415940 70.5884155 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 -- 11.5335 17.4876 22.7958 Red. masses -- 9.4253 3.7584 7.8926 Frc consts -- 0.0007 0.0007 0.0024 IR Inten -- 0.6346 0.0288 0.4772 Atom AN X Y Z X Y Z X Y Z 1 16 -0.02 -0.17 -0.05 -0.01 -0.03 -0.02 -0.03 0.03 -0.10 2 9 0.04 0.07 0.04 0.01 -0.02 -0.01 0.11 -0.00 0.02 3 9 -0.07 0.10 0.17 -0.01 0.04 0.01 -0.06 -0.07 0.21 4 8 -0.02 -0.11 -0.09 0.00 -0.00 -0.01 -0.08 0.06 -0.11 5 7 0.11 -0.01 -0.10 0.02 -0.01 0.01 -0.04 0.02 -0.05 6 7 -0.03 -0.04 -0.01 -0.00 -0.01 -0.01 0.03 0.06 -0.08 7 7 0.11 -0.05 -0.13 0.02 -0.00 0.02 -0.13 0.03 -0.07 8 7 0.18 0.04 -0.12 0.03 -0.00 0.03 -0.09 -0.03 0.03 9 7 -0.07 0.26 0.13 -0.01 0.01 -0.00 0.16 -0.13 0.18 10 6 0.01 -0.06 -0.05 0.00 -0.01 -0.01 -0.01 0.04 -0.09 11 6 -0.02 -0.07 -0.03 -0.00 -0.01 -0.02 0.02 0.05 -0.13 12 6 0.08 -0.03 -0.09 0.01 -0.02 0.00 0.02 0.04 -0.09 13 6 -0.01 -0.02 0.01 -0.00 0.00 -0.00 -0.03 0.01 -0.01 14 6 -0.04 -0.08 -0.02 -0.00 -0.00 -0.03 0.05 0.09 -0.17 15 6 -0.02 -0.09 -0.03 -0.00 -0.02 -0.01 0.01 0.05 -0.11 16 6 0.01 0.04 0.05 0.00 -0.00 -0.00 0.04 -0.01 0.04 17 6 -0.05 -0.04 0.02 -0.01 0.02 0.00 -0.10 0.00 0.02 18 6 -0.03 -0.07 -0.01 -0.01 -0.00 -0.00 0.01 0.04 -0.05 19 6 -0.01 0.08 0.11 -0.00 0.01 0.00 0.03 -0.04 0.11 20 6 -0.07 -0.00 0.07 -0.01 0.03 0.01 -0.11 -0.02 0.09 21 6 0.15 0.05 -0.10 0.02 -0.01 0.02 -0.01 -0.01 0.01 22 6 -0.02 -0.14 -0.03 -0.01 -0.02 -0.01 -0.03 0.02 -0.06 23 6 -0.05 0.06 0.12 -0.01 0.03 0.01 -0.05 -0.04 0.14 24 6 -0.03 -0.01 0.01 -0.01 0.01 0.00 0.03 0.02 -0.00 25 6 0.15 -0.02 -0.14 0.02 0.00 0.03 -0.16 -0.00 -0.02 26 6 -0.03 -0.03 0.01 -0.04 0.24 0.08 0.00 -0.01 0.04 27 6 -0.04 0.07 0.04 0.03 -0.21 -0.07 0.10 0.01 0.00 28 6 -0.04 0.04 0.04 -0.04 0.24 0.08 0.03 -0.04 0.09 29 6 -0.05 0.14 0.07 0.03 -0.21 -0.07 0.13 -0.03 0.04 30 6 -0.05 0.12 0.07 -0.01 0.01 0.00 0.10 -0.05 0.09 31 6 -0.06 0.20 0.10 -0.01 0.01 0.00 0.13 -0.10 0.13 32 1 -0.03 -0.04 -0.03 -0.00 -0.02 -0.03 0.03 0.00 -0.15 33 1 0.09 -0.06 -0.12 0.01 -0.02 -0.00 0.02 0.07 -0.15 34 1 0.09 0.02 -0.06 0.01 -0.02 -0.00 0.08 0.03 -0.07 35 1 -0.03 -0.11 -0.02 0.00 0.00 -0.02 0.06 0.13 -0.14 36 1 -0.05 -0.06 -0.03 -0.00 0.01 -0.03 0.06 0.10 -0.19 37 1 -0.08 -0.09 -0.01 -0.01 -0.01 -0.04 0.06 0.09 -0.20 38 1 0.02 -0.11 -0.11 0.01 -0.00 0.00 -0.11 0.05 -0.11 39 1 -0.07 -0.09 -0.01 -0.01 0.02 0.00 -0.15 0.02 -0.02 40 1 0.00 0.13 0.14 0.00 0.01 0.00 0.08 -0.05 0.15 41 1 -0.10 -0.02 0.08 -0.01 0.04 0.01 -0.17 -0.03 0.11 42 1 0.16 0.09 -0.08 0.02 -0.02 0.02 0.06 -0.03 0.04 43 1 -0.02 -0.18 -0.03 -0.01 -0.04 -0.01 -0.05 0.00 -0.04 44 1 0.16 -0.04 -0.17 0.03 0.01 0.03 -0.23 -0.00 -0.02 45 1 -0.03 -0.09 -0.01 -0.07 0.43 0.15 -0.04 -0.00 0.05 46 1 -0.04 0.08 0.04 0.06 -0.38 -0.13 0.12 0.03 -0.03 47 1 -0.04 0.03 0.04 -0.07 0.42 0.14 0.01 -0.06 0.12 48 1 -0.06 0.20 0.09 0.06 -0.38 -0.13 0.17 -0.04 0.04 4 5 6 A A A Frequencies -- 35.9491 40.1665 49.1254 Red. masses -- 9.8012 6.8924 7.8620 Frc consts -- 0.0075 0.0066 0.0112 IR Inten -- 0.1068 1.5598 0.2449 Atom AN X Y Z X Y Z X Y Z 1 16 0.04 0.04 0.04 0.04 -0.11 -0.01 -0.06 0.24 0.03 2 9 0.04 -0.11 -0.03 -0.05 0.31 0.05 -0.02 0.02 -0.02 3 9 -0.05 0.39 0.05 0.05 -0.01 -0.05 -0.03 0.09 -0.01 4 8 0.06 -0.07 0.01 0.04 0.01 -0.01 0.00 -0.09 -0.05 5 7 -0.05 -0.09 -0.02 -0.03 0.01 0.01 0.03 -0.09 0.01 6 7 0.04 -0.04 0.01 0.01 0.01 0.02 0.01 -0.14 -0.06 7 7 -0.09 -0.09 -0.04 -0.21 -0.03 -0.07 -0.10 -0.11 -0.04 8 7 -0.24 -0.22 -0.12 -0.10 -0.05 0.10 0.19 0.02 0.24 9 7 0.02 0.04 -0.01 -0.01 0.05 -0.00 -0.00 0.08 0.06 10 6 0.04 -0.06 0.01 0.03 0.03 -0.00 0.00 -0.08 -0.05 11 6 0.04 -0.05 0.03 0.00 0.03 0.02 0.00 -0.09 -0.05 12 6 0.01 -0.04 -0.00 0.06 0.05 -0.02 0.04 -0.09 -0.05 13 6 0.04 -0.04 -0.00 0.03 0.04 -0.01 0.00 -0.06 -0.04 14 6 0.05 -0.07 0.05 -0.02 -0.01 0.05 0.02 -0.09 -0.05 15 6 0.04 -0.03 0.03 0.01 -0.00 0.01 -0.01 -0.05 -0.04 16 6 0.02 -0.02 -0.01 -0.01 0.17 0.01 -0.01 0.00 -0.03 17 6 0.03 0.07 0.02 0.08 -0.11 -0.05 0.01 -0.10 -0.05 18 6 0.04 -0.00 0.02 0.02 -0.06 -0.00 -0.02 0.02 -0.02 19 6 -0.00 0.12 0.01 -0.00 0.16 0.00 -0.03 0.05 -0.01 20 6 0.00 0.20 0.03 0.08 -0.13 -0.06 -0.00 -0.05 -0.04 21 6 -0.14 -0.17 -0.08 0.04 0.00 0.11 0.21 -0.00 0.18 22 6 0.04 0.05 0.03 0.04 -0.13 -0.02 -0.06 0.23 0.02 23 6 -0.02 0.23 0.03 0.04 0.00 -0.04 -0.02 0.03 -0.02 24 6 0.04 -0.00 0.01 0.02 -0.04 -0.00 -0.01 -0.02 -0.03 25 6 -0.20 -0.17 -0.10 -0.25 -0.07 -0.01 -0.00 -0.05 0.10 26 6 0.04 -0.01 -0.00 0.02 -0.01 -0.00 -0.02 -0.04 -0.02 27 6 0.03 0.00 0.01 0.01 -0.05 -0.01 -0.00 -0.01 -0.02 28 6 0.04 -0.00 -0.01 0.01 0.01 -0.00 -0.01 -0.03 -0.00 29 6 0.02 0.01 0.00 0.01 -0.03 -0.01 0.00 0.00 -0.01 30 6 0.03 0.01 -0.01 0.00 -0.00 -0.01 -0.01 0.00 0.01 31 6 0.02 0.02 -0.01 -0.00 0.03 -0.00 -0.00 0.04 0.03 32 1 0.05 -0.04 0.04 -0.01 0.06 0.03 0.00 -0.09 -0.05 33 1 0.00 0.01 -0.01 0.06 0.09 -0.09 0.04 -0.10 -0.09 34 1 0.03 -0.05 0.01 0.13 0.04 0.01 0.08 -0.10 -0.03 35 1 0.05 -0.08 0.04 -0.02 -0.03 0.03 0.02 -0.09 -0.04 36 1 0.05 -0.08 0.05 -0.03 -0.00 0.06 0.02 -0.09 -0.05 37 1 0.04 -0.07 0.06 -0.03 -0.00 0.07 0.01 -0.09 -0.04 38 1 0.03 -0.08 -0.01 -0.05 -0.01 -0.07 -0.05 -0.10 -0.08 39 1 0.04 0.05 0.02 0.11 -0.21 -0.06 0.02 -0.15 -0.06 40 1 -0.02 0.14 0.01 -0.03 0.27 0.02 -0.04 0.11 -0.00 41 1 -0.01 0.29 0.05 0.12 -0.26 -0.09 0.00 -0.08 -0.04 42 1 -0.14 -0.18 -0.08 0.18 0.03 0.19 0.34 0.04 0.26 43 1 0.04 0.09 0.03 0.06 -0.20 -0.03 -0.10 0.40 0.06 44 1 -0.26 -0.20 -0.12 -0.39 -0.11 -0.05 -0.07 -0.05 0.09 45 1 0.05 -0.02 -0.01 0.02 0.00 0.00 -0.03 -0.07 -0.03 46 1 0.02 0.01 0.02 0.01 -0.08 -0.01 0.00 -0.01 -0.03 47 1 0.04 -0.00 -0.02 0.01 0.03 0.00 -0.02 -0.04 0.00 48 1 0.01 0.02 0.01 -0.00 -0.04 -0.01 0.01 0.02 -0.00 7 8 9 A A A Frequencies -- 54.9657 67.7847 71.4934 Red. masses -- 9.1717 6.1127 7.2377 Frc consts -- 0.0163 0.0165 0.0218 IR Inten -- 0.9183 0.4896 0.3066 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.14 0.01 -0.00 0.03 -0.04 0.12 -0.05 -0.04 2 9 -0.01 0.02 0.03 -0.07 0.19 0.06 -0.15 -0.06 0.02 3 9 0.02 -0.08 -0.00 -0.03 0.03 0.02 -0.08 0.08 -0.06 4 8 -0.01 0.05 0.05 -0.02 -0.01 -0.00 -0.07 -0.05 0.06 5 7 -0.02 0.05 0.02 0.04 -0.05 0.05 -0.08 -0.01 -0.00 6 7 0.02 -0.14 -0.07 -0.01 -0.02 -0.05 -0.01 0.09 -0.04 7 7 0.06 0.07 0.06 0.22 0.07 0.18 -0.07 -0.06 -0.03 8 7 -0.10 -0.01 -0.09 -0.08 -0.14 -0.05 0.09 0.12 0.02 9 7 -0.01 0.38 0.20 0.07 -0.08 0.05 0.20 -0.04 0.17 10 6 -0.02 0.05 0.04 -0.01 -0.04 -0.00 -0.07 -0.04 0.06 11 6 -0.03 0.04 0.03 -0.00 -0.05 -0.04 -0.02 0.00 0.10 12 6 -0.03 0.05 0.04 0.01 -0.07 0.02 -0.12 -0.02 0.04 13 6 -0.01 0.05 0.04 -0.01 -0.03 0.00 -0.07 -0.07 0.03 14 6 -0.09 0.03 0.04 -0.01 -0.03 -0.05 -0.10 -0.09 0.17 15 6 0.00 0.01 -0.02 0.00 -0.03 -0.05 0.02 0.05 -0.00 16 6 -0.01 0.02 0.03 -0.04 0.09 0.03 -0.11 -0.05 0.01 17 6 -0.01 0.05 0.04 0.02 -0.15 -0.02 -0.04 -0.07 0.02 18 6 0.04 -0.16 -0.09 -0.01 0.04 -0.04 0.04 0.05 -0.10 19 6 0.00 -0.03 0.01 -0.05 0.12 0.04 -0.11 -0.00 -0.03 20 6 -0.00 0.02 0.02 0.02 -0.14 -0.02 -0.03 -0.03 -0.02 21 6 -0.12 0.00 -0.07 -0.15 -0.18 -0.09 0.01 0.11 0.03 22 6 0.03 -0.02 -0.05 -0.02 0.08 -0.03 0.10 -0.03 -0.10 23 6 0.00 -0.03 0.01 -0.02 0.00 0.01 -0.08 0.01 -0.04 24 6 0.05 -0.23 -0.11 -0.01 0.06 -0.03 0.04 0.05 -0.09 25 6 0.01 0.04 -0.01 0.14 0.01 0.12 0.03 0.02 -0.02 26 6 0.04 -0.20 -0.08 -0.02 0.05 -0.01 0.02 0.05 -0.05 27 6 0.08 -0.25 -0.11 0.01 0.06 -0.03 0.09 0.05 -0.09 28 6 0.03 -0.11 -0.03 -0.01 0.03 0.00 0.04 0.03 -0.01 29 6 0.07 -0.16 -0.06 0.02 0.05 -0.01 0.12 0.04 -0.05 30 6 0.04 -0.06 -0.01 0.01 0.03 0.00 0.10 0.03 -0.01 31 6 0.02 0.16 0.09 0.04 -0.02 0.02 0.14 -0.00 0.07 32 1 -0.01 0.06 0.06 0.01 -0.06 -0.04 0.04 0.05 0.18 33 1 -0.03 0.05 0.06 0.02 -0.08 0.02 -0.12 -0.04 0.10 34 1 -0.05 0.06 0.04 0.02 -0.08 0.02 -0.17 -0.00 0.03 35 1 -0.12 0.01 0.00 -0.03 -0.01 -0.06 -0.18 -0.13 0.08 36 1 -0.11 0.04 0.08 -0.01 -0.04 -0.04 -0.13 -0.16 0.28 37 1 -0.09 0.03 0.03 0.01 -0.03 -0.07 -0.03 -0.05 0.21 38 1 0.02 0.06 0.06 0.06 0.00 0.07 -0.08 -0.05 0.04 39 1 -0.02 0.08 0.04 0.04 -0.24 -0.04 -0.01 -0.09 0.03 40 1 0.01 -0.06 0.01 -0.07 0.23 0.06 -0.14 0.03 -0.04 41 1 -0.00 0.02 0.02 0.04 -0.24 -0.04 -0.00 -0.02 -0.03 42 1 -0.19 -0.02 -0.12 -0.31 -0.29 -0.21 0.02 0.17 0.06 43 1 0.04 0.02 -0.06 -0.02 0.13 -0.03 0.15 -0.08 -0.14 44 1 0.05 0.05 -0.01 0.25 0.09 0.19 0.07 -0.01 -0.05 45 1 0.02 -0.21 -0.08 -0.04 0.04 -0.02 -0.02 0.05 -0.05 46 1 0.09 -0.29 -0.14 0.02 0.08 -0.04 0.12 0.06 -0.13 47 1 0.01 -0.05 0.01 -0.02 0.01 0.02 0.02 0.02 0.03 48 1 0.08 -0.15 -0.06 0.04 0.05 -0.01 0.16 0.03 -0.05 10 11 12 A A A Frequencies -- 94.6136 118.4839 137.7123 Red. masses -- 5.8392 4.2538 8.2638 Frc consts -- 0.0308 0.0352 0.0923 IR Inten -- 2.6974 2.9289 5.8892 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 -0.01 0.03 0.01 -0.01 0.02 0.02 -0.06 0.05 2 9 -0.03 -0.03 -0.03 0.09 -0.01 -0.07 0.11 -0.05 -0.02 3 9 -0.09 0.13 0.05 -0.01 -0.00 0.05 0.05 0.09 0.05 4 8 -0.06 0.03 -0.04 0.02 -0.08 -0.12 0.06 0.03 0.04 5 7 -0.11 -0.00 -0.05 -0.02 0.02 -0.07 -0.03 0.00 -0.00 6 7 0.05 0.08 0.07 -0.02 0.04 0.02 -0.10 0.12 0.06 7 7 -0.02 0.05 0.01 0.00 0.16 0.02 -0.01 -0.00 -0.00 8 7 0.03 0.10 0.04 -0.04 -0.01 0.12 0.00 0.03 -0.00 9 7 -0.08 0.13 -0.13 -0.00 0.00 0.02 0.08 0.02 0.39 10 6 -0.03 -0.01 -0.04 0.02 -0.00 -0.09 0.03 0.01 0.01 11 6 0.06 0.04 -0.03 -0.02 0.02 0.05 0.00 0.00 0.02 12 6 -0.11 -0.01 -0.04 0.04 0.04 -0.13 -0.02 0.01 0.02 13 6 -0.02 -0.11 -0.05 0.02 0.00 -0.08 0.06 -0.03 -0.02 14 6 0.22 0.09 -0.06 -0.09 -0.17 0.20 0.15 0.07 -0.03 15 6 0.03 0.08 0.04 -0.01 0.03 0.03 -0.05 0.02 0.08 16 6 -0.03 -0.04 -0.03 0.05 -0.01 -0.06 0.08 -0.03 -0.01 17 6 -0.02 -0.19 -0.06 -0.02 0.01 -0.06 0.08 -0.09 -0.03 18 6 0.05 -0.01 0.08 -0.00 0.01 0.01 -0.08 0.12 0.01 19 6 -0.05 0.03 0.00 0.04 -0.02 -0.01 0.08 0.00 0.02 20 6 -0.03 -0.14 -0.04 -0.03 0.01 -0.02 0.08 -0.09 -0.02 21 6 -0.07 0.03 -0.03 -0.04 -0.08 -0.02 -0.01 0.02 -0.00 22 6 0.03 -0.07 0.06 0.01 -0.02 0.00 -0.01 0.05 0.01 23 6 -0.06 0.00 0.00 0.00 -0.00 0.00 0.07 -0.00 0.02 24 6 0.06 -0.05 0.07 -0.01 0.00 0.00 -0.12 0.07 -0.08 25 6 0.06 0.11 0.06 -0.01 0.14 0.14 0.00 0.01 -0.00 26 6 0.08 -0.06 0.04 -0.00 -0.00 0.00 -0.11 0.01 -0.12 27 6 0.04 -0.07 0.06 -0.01 -0.00 0.00 -0.14 -0.00 -0.11 28 6 0.07 -0.06 0.00 -0.00 -0.01 -0.00 -0.11 -0.07 -0.16 29 6 0.02 -0.08 0.03 -0.01 -0.01 -0.00 -0.13 -0.08 -0.16 30 6 0.04 -0.05 0.00 -0.01 -0.01 -0.00 -0.13 -0.10 -0.17 31 6 -0.01 0.03 -0.05 -0.00 -0.00 0.00 -0.07 -0.04 0.01 32 1 0.05 -0.04 -0.08 -0.03 0.15 0.13 -0.04 -0.05 -0.05 33 1 -0.12 0.01 0.01 0.04 0.08 -0.20 -0.02 0.03 0.05 34 1 -0.14 -0.02 -0.06 0.12 0.04 -0.10 -0.03 0.01 0.01 35 1 0.24 0.17 0.00 -0.11 -0.31 0.11 0.23 0.12 0.07 36 1 0.26 0.03 -0.14 -0.11 -0.21 0.27 0.20 0.08 -0.16 37 1 0.26 0.10 -0.07 -0.11 -0.13 0.34 0.13 0.06 -0.04 38 1 -0.08 0.03 -0.02 0.07 -0.08 -0.16 0.04 0.02 0.03 39 1 -0.01 -0.25 -0.08 -0.05 0.02 -0.08 0.09 -0.12 -0.04 40 1 -0.06 0.12 0.03 0.07 -0.03 0.00 0.07 0.04 0.03 41 1 -0.03 -0.19 -0.05 -0.07 0.03 -0.01 0.07 -0.13 -0.02 42 1 -0.12 0.00 -0.06 -0.05 -0.20 -0.07 -0.02 0.03 0.00 43 1 0.03 -0.14 0.06 0.03 -0.05 -0.01 0.03 0.02 -0.02 44 1 0.15 0.16 0.11 -0.00 0.24 0.24 0.01 0.01 -0.00 45 1 0.11 -0.04 0.04 -0.00 0.00 0.00 -0.10 0.03 -0.11 46 1 0.02 -0.08 0.08 -0.01 -0.00 0.00 -0.16 0.01 -0.08 47 1 0.09 -0.04 -0.02 -0.00 -0.01 -0.00 -0.10 -0.09 -0.19 48 1 -0.01 -0.08 0.02 -0.01 -0.01 -0.00 -0.14 -0.11 -0.17 13 14 15 A A A Frequencies -- 143.2708 160.2853 183.2228 Red. masses -- 8.1312 6.1597 6.9961 Frc consts -- 0.0983 0.0932 0.1384 IR Inten -- 5.5757 3.4702 1.8540 Atom AN X Y Z X Y Z X Y Z 1 16 0.03 -0.05 0.01 0.05 0.04 0.11 -0.02 0.03 -0.00 2 9 -0.12 0.07 0.02 -0.09 0.06 0.01 -0.08 -0.20 0.03 3 9 -0.04 -0.12 -0.08 -0.05 -0.08 -0.04 -0.03 0.14 -0.06 4 8 -0.08 -0.08 -0.09 -0.05 -0.06 -0.07 -0.12 0.04 -0.07 5 7 0.14 -0.04 0.02 0.02 -0.00 -0.05 0.27 0.15 0.05 6 7 -0.03 0.25 0.08 0.03 -0.12 0.05 -0.01 0.03 -0.00 7 7 0.08 -0.04 0.01 0.01 0.04 -0.02 0.10 0.15 -0.00 8 7 0.01 -0.14 0.01 -0.00 -0.03 0.03 -0.08 -0.11 -0.01 9 7 -0.03 0.21 0.02 0.12 -0.16 0.13 -0.01 -0.03 0.01 10 6 -0.03 -0.03 -0.03 -0.01 -0.02 -0.03 -0.01 0.07 0.01 11 6 0.01 -0.00 -0.00 0.03 -0.00 0.01 -0.01 0.08 0.01 12 6 0.11 -0.05 -0.04 0.04 0.00 -0.07 0.19 0.10 -0.04 13 6 -0.07 0.04 0.02 -0.05 0.01 -0.00 -0.03 -0.01 0.08 14 6 0.12 -0.01 0.02 0.22 0.06 -0.03 -0.05 0.07 0.03 15 6 -0.00 0.09 0.04 0.01 -0.01 0.09 -0.01 0.06 0.00 16 6 -0.09 0.04 0.00 -0.06 0.02 -0.01 -0.04 -0.08 0.04 17 6 -0.10 0.15 0.04 -0.08 0.09 0.02 0.03 -0.14 0.04 18 6 -0.02 0.21 0.07 0.06 -0.16 0.01 0.00 -0.03 -0.01 19 6 -0.08 0.00 -0.03 -0.06 -0.00 -0.02 -0.05 -0.06 -0.02 20 6 -0.09 0.15 0.02 -0.08 0.11 0.02 0.06 -0.19 -0.03 21 6 0.10 -0.11 0.02 0.02 -0.05 -0.02 0.16 -0.01 0.04 22 6 -0.00 0.10 0.05 0.09 -0.12 0.02 0.00 -0.05 -0.01 23 6 -0.08 0.02 -0.03 -0.07 0.01 -0.01 -0.01 -0.05 -0.03 24 6 0.00 0.10 0.04 0.02 -0.10 -0.03 -0.00 -0.03 -0.01 25 6 0.00 -0.10 -0.00 -0.01 0.03 0.03 -0.11 -0.01 -0.04 26 6 0.02 -0.01 0.00 0.04 -0.00 -0.05 -0.01 -0.01 -0.00 27 6 0.03 -0.00 0.01 -0.04 -0.03 -0.02 -0.01 -0.02 -0.00 28 6 0.05 -0.15 -0.04 -0.01 0.13 -0.07 -0.02 0.02 0.01 29 6 0.06 -0.15 -0.04 -0.08 0.10 -0.03 -0.02 0.02 0.01 30 6 0.06 -0.18 -0.05 -0.06 0.15 -0.06 -0.02 0.03 0.01 31 6 0.03 -0.04 -0.02 -0.02 0.06 -0.02 -0.02 0.01 0.01 32 1 0.01 -0.02 -0.01 -0.01 -0.06 -0.06 -0.01 0.10 0.03 33 1 0.13 -0.10 -0.13 0.04 0.01 -0.13 0.23 -0.01 -0.17 34 1 0.17 -0.05 -0.02 0.08 0.02 -0.04 0.26 0.14 0.02 35 1 0.16 -0.01 0.06 0.38 0.10 0.12 -0.08 0.06 -0.00 36 1 0.15 -0.04 -0.05 0.29 0.12 -0.24 -0.06 0.05 0.07 37 1 0.11 -0.00 0.06 0.13 0.03 -0.02 -0.03 0.08 0.02 38 1 -0.02 -0.07 -0.07 -0.02 -0.06 -0.08 -0.09 0.04 -0.06 39 1 -0.11 0.20 0.05 -0.09 0.12 0.02 0.07 -0.19 0.06 40 1 -0.07 -0.06 -0.04 -0.05 -0.03 -0.02 -0.08 -0.04 -0.03 41 1 -0.09 0.21 0.03 -0.08 0.16 0.02 0.12 -0.25 -0.06 42 1 0.14 -0.12 0.03 0.03 -0.09 -0.03 0.26 -0.04 0.07 43 1 0.01 0.03 0.03 0.11 -0.13 0.01 0.01 -0.10 -0.02 44 1 -0.06 -0.11 -0.01 -0.02 0.06 0.06 -0.29 -0.05 -0.08 45 1 0.01 0.04 0.02 0.09 -0.02 -0.06 -0.00 -0.02 -0.00 46 1 0.02 0.05 0.02 -0.06 -0.08 0.00 -0.01 -0.03 -0.00 47 1 0.05 -0.20 -0.05 0.01 0.18 -0.09 -0.01 0.03 0.01 48 1 0.07 -0.19 -0.05 -0.14 0.13 -0.03 -0.02 0.02 0.01 16 17 18 A A A Frequencies -- 197.2628 212.7368 223.9679 Red. masses -- 6.1851 4.1879 1.6799 Frc consts -- 0.1418 0.1117 0.0496 IR Inten -- 2.3698 3.6526 0.0217 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 -0.06 -0.02 0.06 0.03 0.02 -0.03 0.03 -0.04 2 9 -0.11 -0.04 0.16 0.02 0.01 0.00 -0.01 0.02 0.05 3 9 0.09 0.03 -0.11 0.02 0.01 0.00 0.04 0.01 -0.03 4 8 -0.03 -0.13 -0.03 0.01 -0.04 0.01 -0.02 -0.01 -0.02 5 7 -0.09 0.01 -0.17 0.00 -0.00 0.00 -0.02 -0.03 -0.02 6 7 0.01 -0.09 -0.03 -0.11 0.05 -0.04 0.00 0.07 -0.02 7 7 -0.08 0.14 -0.09 0.00 -0.01 0.00 -0.01 -0.02 -0.01 8 7 -0.02 0.07 0.07 0.00 -0.01 0.00 0.02 -0.00 0.01 9 7 -0.02 0.05 -0.01 -0.12 -0.02 -0.14 -0.02 -0.03 0.01 10 6 0.03 -0.05 0.04 -0.00 -0.01 0.01 0.00 -0.01 -0.00 11 6 0.02 -0.08 -0.02 -0.02 -0.00 0.04 0.02 0.01 -0.01 12 6 0.04 0.08 -0.09 0.00 -0.00 0.00 0.00 -0.01 -0.01 13 6 0.02 -0.05 0.15 0.01 -0.00 0.00 0.01 -0.02 0.03 14 6 -0.01 0.02 -0.11 0.16 0.02 0.04 0.06 -0.02 0.02 15 6 0.02 -0.13 -0.03 -0.06 0.05 0.05 0.00 0.07 -0.02 16 6 -0.02 -0.04 0.12 0.01 -0.00 0.00 0.01 -0.01 0.03 17 6 0.08 0.01 0.14 0.02 0.00 0.00 0.03 0.01 0.03 18 6 -0.01 0.04 -0.00 -0.06 0.01 -0.13 -0.00 -0.01 -0.01 19 6 -0.01 -0.02 0.03 0.02 -0.01 0.00 0.01 -0.01 0.01 20 6 0.10 0.06 0.07 0.02 0.01 0.00 0.03 0.04 0.02 21 6 -0.06 -0.02 -0.08 0.00 -0.01 0.00 -0.01 -0.02 -0.01 22 6 -0.02 0.11 0.01 0.05 -0.02 -0.11 -0.01 -0.05 -0.03 23 6 0.06 0.02 0.01 0.02 0.00 0.00 0.03 0.01 0.01 24 6 -0.01 0.05 0.00 -0.07 -0.02 -0.13 -0.00 -0.03 -0.01 25 6 -0.03 0.17 0.06 0.00 -0.01 0.00 0.02 -0.00 0.01 26 6 -0.02 0.02 0.01 -0.15 -0.05 -0.02 -0.01 -0.02 0.00 27 6 0.00 0.03 -0.00 0.02 -0.00 -0.11 -0.02 -0.02 -0.00 28 6 -0.00 -0.03 0.01 -0.10 -0.03 0.13 -0.02 0.01 0.01 29 6 0.02 -0.02 -0.00 0.08 0.02 0.04 -0.03 0.00 0.00 30 6 0.02 -0.05 0.00 0.00 0.01 0.15 -0.03 0.02 0.01 31 6 0.01 -0.03 0.00 -0.01 -0.01 0.13 -0.03 0.01 0.01 32 1 0.01 -0.13 -0.05 -0.05 -0.03 -0.00 0.04 0.00 0.01 33 1 0.02 0.18 -0.16 0.01 -0.00 -0.01 -0.00 0.01 -0.02 34 1 0.11 0.15 -0.03 0.01 0.00 0.01 0.02 -0.01 -0.01 35 1 0.13 0.01 -0.01 0.45 -0.04 0.24 -0.36 0.21 -0.20 36 1 0.01 0.21 -0.23 0.26 0.16 -0.26 0.00 -0.47 0.35 37 1 -0.18 -0.07 -0.17 -0.06 -0.04 0.14 0.57 0.18 -0.05 38 1 -0.01 -0.13 -0.10 0.02 -0.04 -0.01 -0.01 -0.01 -0.00 39 1 0.13 0.01 0.19 0.02 0.01 0.00 0.04 0.02 0.05 40 1 -0.06 -0.03 -0.02 0.01 -0.01 -0.00 -0.00 -0.02 -0.00 41 1 0.15 0.10 0.06 0.01 0.01 0.00 0.03 0.06 0.03 42 1 -0.05 -0.11 -0.12 0.00 -0.01 0.00 -0.01 -0.03 -0.02 43 1 -0.04 0.21 0.03 0.11 -0.05 -0.17 -0.00 -0.11 -0.03 44 1 -0.00 0.27 0.16 0.00 -0.00 0.01 0.04 0.01 0.02 45 1 -0.04 0.03 0.01 -0.25 -0.09 -0.04 -0.02 -0.03 -0.00 46 1 0.01 0.05 -0.01 0.08 0.01 -0.19 -0.02 -0.04 0.00 47 1 -0.01 -0.06 0.01 -0.16 -0.05 0.22 -0.02 0.02 0.01 48 1 0.04 -0.04 -0.01 0.20 0.04 0.05 -0.02 0.01 0.01 19 20 21 A A A Frequencies -- 236.2665 236.4768 274.8624 Red. masses -- 7.4075 2.2784 6.0618 Frc consts -- 0.2436 0.0751 0.2698 IR Inten -- 0.8223 0.3644 0.5761 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.01 0.00 -0.08 0.04 -0.08 0.06 0.03 -0.09 2 9 0.07 -0.30 -0.06 -0.02 -0.01 0.05 -0.07 -0.00 -0.00 3 9 0.06 -0.21 -0.06 0.04 0.01 -0.02 -0.04 -0.04 0.02 4 8 0.00 -0.02 -0.01 -0.02 0.01 -0.02 0.03 0.08 0.03 5 7 -0.02 -0.01 -0.02 -0.03 -0.04 0.01 0.04 0.09 0.06 6 7 -0.00 0.02 0.00 0.02 0.09 -0.02 0.12 -0.17 -0.11 7 7 -0.01 0.00 -0.01 -0.01 -0.05 0.01 0.01 0.07 0.03 8 7 0.00 0.00 0.01 0.02 0.00 -0.00 -0.05 0.04 -0.03 9 7 -0.00 -0.01 -0.00 0.02 -0.02 0.03 -0.13 0.06 0.09 10 6 -0.00 -0.01 -0.00 0.00 0.00 -0.01 0.03 0.01 -0.01 11 6 0.00 -0.00 0.00 0.01 0.04 -0.02 0.08 -0.01 -0.03 12 6 -0.01 -0.00 -0.01 -0.01 -0.02 0.01 -0.01 0.02 0.03 13 6 -0.01 0.06 0.02 0.01 -0.01 0.04 0.01 -0.02 -0.01 14 6 0.02 -0.00 -0.00 0.03 -0.06 0.07 0.19 -0.16 0.09 15 6 -0.00 0.01 0.00 0.00 0.09 -0.05 0.10 -0.05 -0.08 16 6 -0.04 0.18 0.05 0.01 -0.00 0.04 -0.01 -0.00 -0.02 17 6 0.01 -0.00 0.01 0.03 0.00 0.03 -0.02 -0.00 -0.00 18 6 -0.00 -0.00 -0.00 0.01 -0.01 0.01 0.06 -0.07 -0.05 19 6 -0.11 0.48 0.11 0.01 0.00 0.02 -0.02 0.02 -0.01 20 6 0.02 -0.05 -0.01 0.04 0.01 0.02 -0.04 0.03 0.00 21 6 -0.01 -0.01 -0.01 -0.02 -0.01 0.00 0.01 0.08 0.02 22 6 0.00 -0.01 -0.00 -0.04 -0.07 -0.01 0.06 -0.03 -0.05 23 6 -0.03 0.17 0.04 0.03 0.01 0.01 -0.04 0.01 -0.00 24 6 -0.00 -0.01 -0.00 0.02 -0.03 0.03 -0.01 0.09 0.04 25 6 0.00 0.01 0.01 0.03 -0.02 0.00 -0.05 0.03 -0.03 26 6 -0.00 -0.01 -0.00 0.04 -0.01 0.01 -0.05 0.12 0.09 27 6 0.00 -0.01 -0.00 -0.01 -0.03 0.03 -0.08 0.12 0.06 28 6 -0.00 0.00 0.00 0.02 0.02 -0.02 -0.04 -0.04 0.03 29 6 -0.00 0.00 0.00 -0.03 0.00 -0.00 -0.07 -0.02 0.01 30 6 -0.00 0.01 0.00 -0.02 0.02 -0.02 -0.07 -0.17 -0.01 31 6 -0.00 0.00 0.00 -0.01 0.02 -0.02 -0.09 -0.16 0.00 32 1 0.01 -0.01 -0.00 0.03 0.07 0.02 0.10 0.02 0.00 33 1 -0.01 0.01 0.01 -0.02 0.01 0.02 -0.01 -0.02 0.09 34 1 -0.02 -0.01 -0.01 -0.01 -0.05 -0.01 -0.07 0.02 0.01 35 1 -0.05 0.04 -0.03 0.45 -0.36 0.25 0.23 -0.24 0.08 36 1 0.01 -0.08 0.05 0.11 0.27 -0.25 0.24 -0.30 0.05 37 1 0.10 0.03 -0.02 -0.43 -0.20 0.28 0.24 -0.08 0.28 38 1 -0.00 -0.03 -0.02 -0.02 0.01 -0.01 -0.02 0.08 0.05 39 1 0.04 -0.13 -0.02 0.04 0.00 0.05 -0.03 0.00 -0.01 40 1 -0.13 0.56 0.13 -0.00 0.00 0.00 -0.01 0.03 0.00 41 1 0.09 -0.33 -0.07 0.04 0.01 0.02 -0.03 0.05 0.00 42 1 -0.01 -0.02 -0.02 -0.04 0.00 -0.00 0.02 0.11 0.04 43 1 0.01 -0.02 -0.01 -0.06 -0.16 -0.00 0.03 0.05 -0.03 44 1 0.01 0.02 0.02 0.06 -0.03 0.00 -0.09 -0.01 -0.06 45 1 -0.00 -0.01 -0.00 0.06 -0.00 0.01 -0.09 0.19 0.11 46 1 0.00 -0.01 -0.00 -0.02 -0.04 0.05 -0.11 0.17 0.11 47 1 -0.00 0.00 0.00 0.03 0.03 -0.05 -0.02 -0.04 -0.00 48 1 0.00 0.00 0.00 -0.06 0.00 -0.00 -0.05 -0.02 0.01 22 23 24 A A A Frequencies -- 281.7377 283.2520 296.3446 Red. masses -- 6.9822 5.2445 8.6683 Frc consts -- 0.3265 0.2479 0.4485 IR Inten -- 0.2091 0.5418 4.3415 Atom AN X Y Z X Y Z X Y Z 1 16 0.12 -0.09 -0.08 0.15 0.08 0.03 -0.03 0.06 -0.08 2 9 -0.05 -0.00 -0.00 0.01 -0.00 0.01 -0.20 -0.05 -0.00 3 9 -0.03 -0.02 0.02 0.01 0.01 -0.02 -0.10 -0.05 0.15 4 8 0.00 0.08 -0.01 -0.09 0.05 -0.09 0.43 -0.13 0.24 5 7 0.01 0.03 0.02 -0.06 -0.11 -0.05 0.05 -0.01 -0.14 6 7 0.09 0.09 -0.02 0.06 0.04 -0.00 0.02 0.14 -0.02 7 7 0.00 0.02 0.01 -0.01 -0.10 -0.03 -0.00 0.07 -0.11 8 7 -0.02 0.02 -0.01 0.07 -0.04 0.02 0.02 -0.06 0.07 9 7 -0.08 -0.17 0.03 -0.12 -0.00 0.07 -0.03 -0.02 0.02 10 6 0.03 0.01 -0.02 0.01 0.03 -0.03 0.08 -0.02 0.08 11 6 0.08 0.00 -0.04 0.03 0.08 -0.00 0.01 0.00 0.05 12 6 -0.00 0.00 0.01 0.01 -0.03 -0.04 0.02 0.01 0.01 13 6 0.01 -0.02 -0.01 0.00 0.01 0.01 0.03 0.03 -0.02 14 6 -0.01 -0.07 0.01 -0.22 0.14 -0.06 -0.05 0.12 -0.04 15 6 0.10 -0.02 -0.06 0.06 0.06 -0.00 0.02 0.09 -0.03 16 6 -0.01 -0.00 -0.01 0.01 0.00 0.01 -0.02 0.01 -0.05 17 6 -0.01 -0.01 -0.00 0.00 0.00 0.00 -0.02 -0.00 -0.01 18 6 0.04 0.15 0.04 0.07 -0.02 -0.02 0.01 0.01 -0.01 19 6 -0.01 0.01 -0.01 0.01 0.00 0.00 -0.01 0.00 -0.06 20 6 -0.03 0.02 0.00 0.01 -0.01 -0.00 -0.05 -0.03 -0.02 21 6 -0.00 0.03 0.01 -0.02 -0.09 -0.03 0.07 -0.10 -0.06 22 6 0.02 0.32 0.06 0.15 -0.08 -0.03 0.01 -0.09 -0.04 23 6 -0.03 0.01 -0.00 0.01 -0.00 -0.00 -0.06 -0.02 -0.02 24 6 0.05 -0.10 0.01 0.01 0.03 0.02 0.02 -0.01 0.02 25 6 -0.02 0.01 -0.01 0.07 -0.05 0.02 -0.02 0.05 0.04 26 6 0.04 -0.21 -0.01 -0.03 0.04 0.07 0.01 -0.01 0.02 27 6 -0.03 -0.20 -0.02 -0.06 0.04 0.04 -0.01 -0.02 0.02 28 6 -0.03 0.01 0.03 -0.04 -0.02 0.04 -0.00 -0.00 0.00 29 6 -0.09 -0.03 0.01 -0.07 -0.02 0.02 -0.03 -0.00 0.00 30 6 -0.14 0.17 0.09 -0.09 -0.09 0.02 -0.03 0.00 0.00 31 6 -0.16 0.14 0.08 -0.11 -0.09 0.03 -0.04 -0.00 0.00 32 1 0.10 0.04 0.01 0.04 0.11 0.03 0.06 -0.05 0.07 33 1 -0.01 -0.00 0.05 0.00 0.03 -0.07 0.01 -0.01 0.10 34 1 -0.03 -0.01 -0.01 0.06 -0.07 -0.04 -0.10 0.11 0.00 35 1 0.03 -0.18 -0.02 -0.20 0.07 -0.08 -0.03 0.19 0.01 36 1 -0.02 0.00 0.02 -0.29 0.41 0.00 -0.06 0.24 -0.06 37 1 -0.10 -0.09 0.07 -0.42 0.01 -0.19 -0.11 0.06 -0.17 38 1 -0.03 0.07 0.03 -0.07 0.06 -0.03 0.34 -0.17 -0.01 39 1 -0.02 -0.00 -0.01 0.01 -0.00 0.01 -0.05 -0.00 -0.04 40 1 -0.00 0.02 -0.00 0.00 0.00 0.00 0.02 -0.00 -0.03 41 1 -0.02 0.03 0.00 0.01 -0.02 -0.00 -0.01 -0.03 -0.04 42 1 0.00 0.04 0.01 -0.04 -0.10 -0.04 0.12 -0.21 -0.07 43 1 -0.00 0.44 0.09 0.19 -0.13 -0.07 0.01 -0.21 -0.05 44 1 -0.03 -0.00 -0.02 0.12 -0.01 0.05 -0.07 0.12 0.11 45 1 0.05 -0.35 -0.06 -0.05 0.08 0.08 0.02 0.00 0.02 46 1 -0.05 -0.32 0.01 -0.09 0.05 0.09 -0.03 -0.03 0.04 47 1 0.01 0.03 -0.02 -0.02 -0.01 0.01 0.01 0.01 -0.02 48 1 -0.09 -0.05 0.00 -0.05 -0.01 0.02 -0.04 -0.00 0.00 25 26 27 A A A Frequencies -- 315.2121 336.3943 354.3730 Red. masses -- 7.7229 7.2788 4.4606 Frc consts -- 0.4521 0.4853 0.3300 IR Inten -- 1.8575 9.3849 2.8573 Atom AN X Y Z X Y Z X Y Z 1 16 -0.02 -0.05 0.09 -0.00 0.00 -0.02 -0.01 -0.04 -0.04 2 9 -0.24 -0.08 0.08 0.24 0.08 -0.05 0.06 -0.03 -0.03 3 9 0.00 -0.02 0.15 -0.03 0.02 -0.21 -0.09 0.08 -0.09 4 8 0.01 0.40 -0.03 -0.04 0.22 0.23 0.07 -0.01 0.01 5 7 -0.02 -0.10 -0.13 0.08 -0.03 -0.19 -0.11 -0.08 -0.01 6 7 -0.04 -0.08 0.04 0.00 0.01 -0.01 0.02 -0.07 -0.03 7 7 -0.02 -0.05 -0.10 0.01 0.08 -0.17 -0.04 -0.11 0.01 8 7 0.08 -0.06 0.04 0.04 -0.10 0.07 0.05 0.02 -0.00 9 7 0.04 0.02 -0.04 -0.00 -0.00 0.00 -0.00 0.00 0.00 10 6 0.09 0.11 -0.10 -0.06 -0.03 0.10 0.04 0.08 0.03 11 6 0.01 0.07 -0.07 -0.00 -0.03 0.02 -0.01 0.06 0.04 12 6 0.01 -0.03 -0.04 -0.07 -0.05 0.04 0.16 0.09 -0.01 13 6 0.05 0.05 0.01 -0.05 -0.06 0.01 -0.04 0.20 0.06 14 6 0.02 -0.09 0.06 0.01 -0.04 0.04 0.08 0.04 0.08 15 6 -0.04 -0.05 0.05 0.00 0.00 -0.01 0.01 -0.00 -0.01 16 6 0.03 0.02 0.00 -0.04 -0.03 0.02 -0.04 0.07 0.01 17 6 0.02 0.03 0.01 -0.05 -0.03 0.03 -0.07 0.10 0.05 18 6 -0.03 -0.02 0.01 0.00 0.00 -0.00 0.00 -0.01 -0.01 19 6 0.05 0.03 -0.05 -0.09 -0.03 0.10 -0.04 -0.06 0.02 20 6 0.03 -0.02 -0.04 -0.06 0.00 0.09 -0.01 -0.18 0.02 21 6 0.03 -0.13 -0.07 0.12 -0.15 -0.09 -0.08 -0.03 -0.01 22 6 -0.03 0.03 0.03 -0.00 -0.00 -0.00 -0.03 0.07 0.01 23 6 0.03 -0.00 -0.02 -0.07 -0.01 0.06 -0.06 -0.12 -0.00 24 6 -0.04 0.01 -0.05 0.01 -0.00 0.01 0.00 -0.00 0.00 25 6 0.04 -0.01 0.01 -0.03 0.05 0.02 0.07 -0.03 0.02 26 6 -0.05 0.01 -0.05 0.01 -0.00 0.01 0.00 0.00 0.00 27 6 0.02 0.02 -0.05 -0.00 -0.00 0.01 -0.00 0.01 0.01 28 6 -0.02 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 29 6 0.05 0.01 -0.01 -0.01 -0.00 0.00 -0.00 0.00 0.00 30 6 0.05 0.01 0.00 -0.00 0.00 -0.00 -0.00 -0.01 -0.00 31 6 0.07 0.01 0.01 -0.01 0.00 -0.00 -0.00 -0.01 -0.01 32 1 -0.11 0.19 -0.10 0.03 -0.05 0.03 -0.02 0.08 0.04 33 1 -0.01 -0.00 0.08 -0.05 -0.17 0.14 0.15 0.29 -0.29 34 1 -0.09 -0.06 -0.09 -0.25 0.15 0.04 0.45 0.06 0.10 35 1 -0.00 -0.20 -0.02 0.08 -0.08 0.07 0.08 0.07 0.09 36 1 0.02 -0.19 0.11 0.03 0.00 -0.02 0.11 -0.07 0.04 37 1 0.06 -0.03 0.21 -0.05 -0.05 0.08 0.16 0.09 0.13 38 1 -0.12 0.40 0.15 -0.24 0.19 0.25 0.10 -0.01 -0.03 39 1 0.03 0.05 0.02 -0.06 -0.02 0.01 -0.11 0.14 0.04 40 1 0.05 0.03 -0.05 -0.07 -0.01 0.12 -0.00 -0.08 0.04 41 1 0.06 -0.03 -0.05 -0.10 0.02 0.10 0.02 -0.29 -0.01 42 1 0.05 -0.19 -0.09 0.21 -0.29 -0.11 -0.13 -0.01 -0.03 43 1 -0.03 0.08 0.03 -0.01 -0.00 -0.00 -0.05 0.14 0.03 44 1 0.05 0.05 0.08 -0.11 0.14 0.11 0.17 -0.01 0.04 45 1 -0.07 0.00 -0.05 0.01 -0.00 0.01 0.00 -0.00 0.00 46 1 0.05 0.05 -0.10 -0.00 -0.00 0.02 -0.00 0.01 0.01 47 1 -0.05 -0.02 0.04 0.01 0.00 -0.01 0.00 0.01 -0.00 48 1 0.08 0.01 -0.01 -0.01 -0.00 0.00 -0.00 0.00 0.00 28 29 30 A A A Frequencies -- 382.3278 395.8522 407.7393 Red. masses -- 6.3306 5.1108 2.9037 Frc consts -- 0.5452 0.4719 0.2844 IR Inten -- 0.6866 5.4354 0.1833 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 0.04 0.09 -0.06 -0.06 -0.05 0.00 -0.00 0.00 2 9 0.00 -0.00 0.06 -0.01 0.02 0.00 -0.00 -0.00 0.02 3 9 -0.07 0.01 -0.21 -0.02 -0.07 -0.06 0.01 0.02 -0.02 4 8 0.23 0.09 -0.05 0.05 0.02 -0.03 0.03 -0.02 -0.03 5 7 -0.03 0.03 0.08 -0.02 -0.02 0.02 0.01 0.01 0.00 6 7 -0.01 0.10 0.08 0.05 -0.10 -0.02 0.00 -0.01 -0.00 7 7 -0.01 -0.00 0.07 0.01 -0.05 0.02 0.01 0.01 -0.00 8 7 -0.03 0.06 -0.04 0.02 -0.02 -0.00 -0.00 -0.01 0.00 9 7 -0.00 -0.01 -0.02 0.00 0.01 -0.01 -0.00 0.01 0.00 10 6 0.13 0.01 -0.11 0.05 0.04 -0.01 0.00 0.01 -0.03 11 6 0.07 -0.05 -0.16 0.03 0.16 0.12 -0.01 0.02 -0.01 12 6 0.07 0.01 -0.04 0.05 0.04 -0.04 -0.05 -0.02 -0.00 13 6 0.05 -0.07 -0.00 0.07 -0.19 -0.04 -0.00 0.02 -0.00 14 6 -0.07 -0.16 -0.14 -0.01 0.22 0.15 0.00 0.01 0.00 15 6 0.01 -0.02 0.00 0.03 0.04 0.02 -0.00 0.01 0.00 16 6 0.01 -0.04 0.03 0.03 -0.09 -0.03 0.00 0.01 0.01 17 6 -0.05 -0.08 0.04 0.03 -0.20 -0.03 -0.01 0.02 0.00 18 6 0.00 0.03 0.04 0.01 -0.04 0.01 0.00 -0.01 -0.00 19 6 -0.05 -0.02 0.09 -0.02 0.02 0.02 0.00 -0.00 0.02 20 6 -0.08 0.01 0.14 -0.06 0.16 0.07 -0.00 -0.02 0.01 21 6 -0.05 0.09 0.04 -0.01 -0.02 0.01 0.01 -0.00 0.00 22 6 0.04 -0.12 0.02 -0.06 0.08 0.04 0.00 0.00 0.00 23 6 -0.11 -0.01 0.09 -0.07 0.12 0.04 0.01 -0.02 0.01 24 6 -0.03 0.02 -0.04 -0.02 -0.00 -0.04 0.00 0.00 0.00 25 6 -0.00 -0.00 -0.02 0.03 -0.04 0.00 -0.01 -0.00 0.00 26 6 -0.04 -0.00 -0.04 -0.04 -0.00 -0.04 0.03 -0.18 -0.06 27 6 -0.00 -0.00 -0.06 -0.01 0.03 -0.04 -0.03 0.19 0.07 28 6 -0.03 -0.02 -0.00 -0.03 0.02 0.01 -0.03 0.19 0.06 29 6 0.02 0.00 -0.02 0.02 0.01 -0.02 0.03 -0.18 -0.06 30 6 0.01 0.01 0.02 0.01 -0.01 0.00 0.00 -0.01 -0.00 31 6 0.02 0.02 0.04 0.03 -0.02 0.02 0.00 -0.02 -0.01 32 1 0.01 -0.00 -0.19 0.02 0.23 0.16 -0.01 0.02 -0.01 33 1 0.06 0.10 -0.10 0.06 0.09 -0.16 -0.06 -0.07 0.13 34 1 0.16 -0.09 -0.05 0.19 0.00 0.00 -0.17 -0.06 -0.06 35 1 -0.12 -0.30 -0.26 -0.01 0.27 0.17 -0.00 0.01 -0.00 36 1 -0.13 -0.11 -0.00 -0.01 0.26 0.14 0.00 -0.00 0.01 37 1 -0.13 -0.17 -0.08 -0.01 0.20 0.08 0.01 0.01 0.01 38 1 0.18 0.08 -0.02 0.02 0.01 -0.05 0.06 -0.01 -0.04 39 1 -0.10 -0.10 -0.01 0.03 -0.30 -0.07 -0.02 0.04 0.00 40 1 0.03 -0.01 0.17 0.02 -0.00 0.04 0.01 0.00 0.03 41 1 -0.12 0.04 0.16 -0.09 0.28 0.09 -0.01 -0.04 0.01 42 1 -0.08 0.16 0.05 -0.02 -0.00 0.01 0.02 -0.01 0.00 43 1 0.06 -0.22 -0.00 -0.12 0.16 0.09 -0.01 0.05 0.01 44 1 0.02 -0.05 -0.07 0.05 -0.04 -0.00 -0.02 -0.00 -0.00 45 1 -0.07 -0.01 -0.04 -0.07 -0.02 -0.04 0.07 -0.41 -0.14 46 1 0.02 -0.01 -0.09 0.01 0.07 -0.06 -0.07 0.40 0.14 47 1 -0.04 -0.05 0.02 -0.05 0.03 0.04 -0.06 0.40 0.14 48 1 0.06 0.00 -0.02 0.05 0.00 -0.02 0.07 -0.41 -0.14 31 32 33 A A A Frequencies -- 409.5455 440.7733 465.8217 Red. masses -- 2.7543 5.8618 5.2413 Frc consts -- 0.2722 0.6710 0.6701 IR Inten -- 1.2340 0.1627 0.1225 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 0.03 0.00 -0.09 0.01 -0.03 0.02 0.04 -0.00 2 9 0.01 0.01 -0.05 0.03 0.02 -0.04 -0.01 -0.01 0.01 3 9 -0.02 -0.05 0.07 -0.03 0.01 0.04 0.01 -0.00 -0.01 4 8 -0.08 0.05 0.11 -0.08 -0.06 0.00 0.01 0.01 -0.02 5 7 -0.04 -0.02 0.00 0.01 0.00 -0.02 -0.00 -0.00 -0.00 6 7 -0.01 0.05 0.01 0.21 -0.03 0.11 -0.03 -0.12 -0.07 7 7 -0.02 -0.01 0.01 0.00 0.02 -0.02 0.00 -0.01 -0.00 8 7 0.01 0.03 -0.01 -0.00 -0.00 0.01 0.00 -0.01 0.00 9 7 0.00 -0.01 -0.00 -0.05 -0.03 -0.04 0.04 -0.12 -0.03 10 6 -0.01 -0.04 0.09 0.01 -0.02 0.06 0.00 0.02 -0.02 11 6 0.01 -0.08 -0.01 0.14 0.01 0.00 -0.04 0.01 0.04 12 6 0.17 0.07 0.01 -0.03 -0.01 0.05 -0.01 0.00 -0.01 13 6 0.01 -0.05 0.01 -0.00 0.02 0.03 0.00 0.02 -0.01 14 6 -0.01 -0.07 -0.04 -0.02 0.00 0.00 0.02 0.04 0.04 15 6 0.00 -0.03 -0.01 0.14 0.00 -0.02 -0.02 -0.07 -0.01 16 6 -0.02 -0.03 -0.03 -0.02 0.01 -0.02 0.01 0.02 0.00 17 6 0.04 -0.05 -0.01 -0.01 0.10 0.03 0.00 -0.03 -0.02 18 6 -0.00 0.02 0.00 0.12 -0.00 0.17 -0.04 0.06 -0.03 19 6 -0.01 0.01 -0.06 -0.02 0.02 -0.03 0.01 -0.02 0.01 20 6 0.01 0.07 -0.04 0.03 -0.06 -0.04 -0.01 0.02 0.02 21 6 -0.04 0.01 -0.01 0.01 -0.01 -0.01 0.00 -0.01 0.00 22 6 0.01 -0.06 -0.01 0.02 -0.11 0.18 0.02 -0.12 -0.08 23 6 -0.01 0.05 -0.05 0.01 -0.05 -0.05 -0.00 0.02 0.02 24 6 -0.00 0.01 0.01 -0.05 0.13 -0.12 -0.04 0.29 0.14 25 6 0.02 0.01 -0.00 -0.01 0.01 0.00 0.00 -0.01 0.00 26 6 0.01 -0.06 -0.02 -0.11 0.01 -0.12 0.02 0.02 0.04 27 6 -0.01 0.05 0.02 -0.02 0.05 -0.19 -0.00 0.02 0.06 28 6 -0.01 0.05 0.02 -0.07 -0.06 -0.01 0.05 -0.17 -0.06 29 6 0.01 -0.06 -0.02 0.06 -0.01 -0.10 0.02 -0.19 -0.04 30 6 -0.00 0.01 0.00 -0.01 0.02 0.04 -0.01 0.09 0.02 31 6 -0.00 0.01 0.00 0.02 0.04 0.16 -0.06 0.30 0.06 32 1 0.04 -0.12 -0.01 0.20 -0.02 0.05 -0.07 0.04 0.03 33 1 0.19 0.23 -0.43 -0.04 -0.03 0.17 -0.01 -0.01 0.02 34 1 0.54 0.18 0.21 -0.14 0.01 0.01 -0.03 -0.02 -0.03 35 1 0.01 -0.08 -0.04 -0.05 -0.07 -0.07 0.03 0.10 0.09 36 1 -0.01 -0.03 -0.04 -0.08 0.10 0.10 0.05 -0.01 -0.01 37 1 -0.04 -0.09 -0.06 -0.09 -0.04 -0.03 0.07 0.06 0.04 38 1 -0.20 0.04 0.12 -0.07 -0.07 -0.03 0.03 0.02 -0.01 39 1 0.07 -0.10 -0.00 -0.02 0.19 0.06 0.01 -0.08 -0.03 40 1 -0.04 -0.00 -0.09 -0.05 0.09 -0.03 0.03 -0.06 0.01 41 1 0.05 0.11 -0.05 0.07 -0.07 -0.06 -0.03 0.01 0.02 42 1 -0.06 0.04 -0.01 0.02 -0.02 -0.01 0.00 -0.01 -0.00 43 1 0.02 -0.10 -0.02 -0.11 -0.16 0.28 0.05 -0.10 -0.11 44 1 0.06 0.02 0.00 -0.02 0.02 0.01 0.01 -0.01 0.00 45 1 0.02 -0.13 -0.04 -0.23 -0.07 -0.16 0.08 -0.18 -0.03 46 1 -0.02 0.10 0.04 0.03 0.02 -0.27 0.02 -0.18 0.01 47 1 -0.01 0.10 0.03 -0.10 -0.17 0.02 0.10 -0.44 -0.16 48 1 0.02 -0.14 -0.05 0.20 -0.07 -0.12 0.03 -0.47 -0.13 34 35 36 A A A Frequencies -- 481.5405 516.9517 526.8319 Red. masses -- 3.0589 6.3609 5.7800 Frc consts -- 0.4179 1.0015 0.9452 IR Inten -- 9.6463 6.6207 32.7004 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 0.00 0.00 0.00 -0.02 0.02 -0.02 -0.01 2 9 0.02 -0.04 -0.01 -0.22 -0.01 -0.18 0.06 -0.04 0.19 3 9 0.00 -0.02 0.00 0.23 0.06 -0.03 0.14 0.03 0.01 4 8 -0.00 -0.03 -0.01 -0.04 0.00 0.07 0.12 0.04 0.13 5 7 0.00 -0.00 -0.01 0.00 -0.00 0.01 0.00 0.00 0.03 6 7 0.02 0.00 0.02 0.03 -0.00 0.03 0.05 -0.05 0.05 7 7 -0.00 -0.00 -0.02 -0.00 0.00 0.00 0.02 -0.00 0.03 8 7 0.01 -0.01 0.01 0.00 0.00 -0.01 -0.00 -0.00 -0.02 9 7 -0.01 0.00 0.00 -0.02 -0.00 0.00 -0.05 -0.02 0.01 10 6 -0.01 0.03 0.01 -0.07 -0.03 0.02 -0.19 -0.03 -0.08 11 6 -0.01 0.00 -0.04 -0.03 -0.03 0.02 -0.10 0.03 -0.04 12 6 -0.02 0.00 0.04 0.03 0.00 -0.02 -0.02 -0.04 -0.15 13 6 -0.05 0.19 0.05 -0.01 0.04 -0.14 -0.19 -0.02 -0.06 14 6 0.01 -0.04 -0.02 -0.00 -0.00 -0.00 -0.01 -0.01 -0.01 15 6 0.01 0.01 -0.01 0.00 0.00 0.00 -0.04 0.11 -0.00 16 6 -0.05 0.20 0.05 -0.02 0.04 -0.15 -0.03 -0.02 0.15 17 6 0.04 -0.18 -0.04 0.01 0.04 -0.15 -0.13 -0.00 -0.12 18 6 0.02 -0.00 0.02 0.03 -0.00 0.03 0.06 -0.04 0.05 19 6 0.03 -0.14 -0.04 -0.01 -0.06 0.21 0.00 -0.01 0.01 20 6 -0.02 0.09 0.02 -0.01 -0.05 0.20 -0.10 0.02 -0.19 21 6 -0.00 -0.02 -0.01 -0.00 0.00 -0.00 0.00 0.02 0.02 22 6 0.01 -0.00 0.03 0.01 -0.00 0.03 0.02 0.02 0.07 23 6 -0.03 0.11 0.02 0.09 -0.04 0.26 0.10 0.03 -0.04 24 6 0.00 -0.00 -0.02 0.01 0.00 -0.02 0.03 0.03 -0.02 25 6 0.00 0.00 0.01 0.00 0.00 -0.00 0.00 -0.02 -0.01 26 6 -0.00 0.00 -0.01 0.00 0.00 -0.01 0.02 0.02 -0.02 27 6 -0.00 0.00 -0.02 0.00 0.01 -0.02 0.01 0.03 -0.04 28 6 -0.00 0.01 0.00 0.00 0.00 -0.00 0.02 -0.01 -0.01 29 6 0.00 0.01 -0.01 0.01 0.01 -0.02 0.02 0.00 -0.04 30 6 -0.00 -0.00 0.00 -0.01 -0.00 0.00 -0.01 -0.01 0.01 31 6 0.00 -0.02 0.02 -0.00 -0.01 0.02 -0.03 0.01 0.07 32 1 0.00 -0.01 -0.04 -0.00 -0.06 0.03 -0.05 -0.01 -0.02 33 1 -0.03 -0.02 0.16 0.05 0.02 -0.24 0.04 -0.06 -0.57 34 1 -0.13 -0.01 -0.01 0.20 0.07 0.08 0.33 0.02 0.02 35 1 0.01 -0.07 -0.04 0.01 0.04 0.03 0.03 -0.01 0.01 36 1 0.01 -0.07 -0.02 0.01 0.00 -0.04 0.02 -0.06 -0.07 37 1 0.01 -0.02 0.03 0.01 -0.01 -0.03 0.01 0.02 0.04 38 1 -0.10 -0.06 -0.13 -0.19 -0.03 -0.00 -0.01 0.01 0.05 39 1 0.14 -0.57 -0.12 -0.11 0.03 -0.26 -0.03 -0.01 -0.04 40 1 0.13 -0.58 -0.14 0.17 -0.06 0.35 -0.17 -0.04 -0.15 41 1 0.00 0.01 -0.00 -0.31 -0.14 0.30 -0.21 -0.02 -0.15 42 1 -0.00 -0.04 -0.02 -0.01 0.01 -0.00 0.01 0.05 0.04 43 1 -0.00 -0.00 0.04 -0.02 -0.02 0.06 -0.03 0.08 0.12 44 1 0.01 0.01 0.02 0.01 0.00 -0.00 0.01 -0.03 -0.02 45 1 -0.02 0.01 -0.01 -0.01 0.00 -0.01 -0.01 0.01 -0.02 46 1 0.00 0.01 -0.02 0.00 0.01 -0.02 0.01 0.02 -0.04 47 1 -0.01 0.01 0.01 0.01 0.01 -0.00 0.04 -0.02 -0.03 48 1 0.02 0.02 -0.00 0.03 0.02 -0.01 0.07 -0.01 -0.04 37 38 39 A A A Frequencies -- 537.0699 567.4747 574.9541 Red. masses -- 8.9352 4.0978 3.5172 Frc consts -- 1.5185 0.7775 0.6850 IR Inten -- 11.0056 15.4339 33.3276 Atom AN X Y Z X Y Z X Y Z 1 16 0.15 0.06 -0.14 0.00 -0.04 0.05 0.01 0.01 -0.02 2 9 0.00 -0.01 0.02 0.00 0.02 -0.05 0.00 0.00 -0.01 3 9 0.02 0.01 0.00 0.00 -0.01 0.02 -0.01 -0.00 0.00 4 8 0.01 0.01 0.01 0.03 -0.03 0.02 -0.02 0.02 -0.03 5 7 0.00 0.00 0.00 0.01 0.00 0.01 -0.01 -0.01 -0.01 6 7 0.04 -0.00 0.04 0.01 0.00 -0.03 -0.02 0.02 0.00 7 7 0.00 0.00 0.00 0.00 -0.01 -0.00 0.00 0.01 0.01 8 7 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 9 7 0.29 0.10 -0.15 0.03 -0.09 -0.05 -0.06 0.00 -0.08 10 6 -0.02 -0.01 -0.01 -0.01 0.01 0.01 0.00 -0.00 -0.01 11 6 0.01 0.00 -0.01 0.03 0.07 -0.08 -0.04 -0.04 0.04 12 6 -0.00 -0.01 -0.02 0.00 0.01 0.03 -0.00 -0.01 -0.03 13 6 -0.03 0.00 -0.01 -0.00 -0.02 0.02 0.00 0.01 0.01 14 6 -0.00 -0.01 -0.01 -0.01 -0.03 -0.05 0.00 0.01 0.01 15 6 0.01 0.02 -0.01 -0.02 0.17 -0.01 -0.01 -0.06 0.00 16 6 -0.01 0.01 0.02 -0.04 -0.04 -0.02 -0.01 0.01 -0.00 17 6 -0.02 0.00 -0.02 0.03 0.01 0.04 0.02 -0.01 0.00 18 6 -0.08 -0.05 0.11 0.01 -0.10 -0.04 -0.00 0.01 -0.00 19 6 0.00 -0.01 0.00 -0.04 -0.00 0.01 -0.01 -0.01 0.00 20 6 -0.01 0.00 -0.02 0.04 0.00 0.02 0.01 0.00 0.01 21 6 0.00 0.00 0.00 -0.00 -0.01 -0.01 0.01 0.01 0.01 22 6 0.06 -0.01 0.13 -0.03 0.08 -0.00 -0.00 0.00 -0.01 23 6 0.02 0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.01 0.00 24 6 -0.25 -0.08 0.10 0.01 -0.12 -0.03 0.05 -0.05 0.06 25 6 0.00 -0.00 -0.00 0.01 -0.00 0.01 -0.01 -0.00 -0.01 26 6 -0.26 -0.04 -0.00 -0.03 0.07 0.03 0.04 -0.01 0.06 27 6 -0.17 -0.08 0.14 -0.02 0.08 0.04 0.05 0.00 0.05 28 6 -0.25 -0.03 -0.03 -0.01 -0.05 -0.03 -0.07 0.03 -0.12 29 6 -0.13 -0.07 0.15 -0.00 -0.06 -0.02 -0.04 0.04 -0.15 30 6 0.08 0.03 -0.04 0.03 -0.19 -0.07 -0.04 -0.02 -0.10 31 6 0.30 0.06 -0.06 -0.02 0.27 0.11 0.14 -0.04 0.32 32 1 0.02 -0.01 0.00 0.06 0.03 -0.08 -0.05 -0.03 0.03 33 1 0.00 -0.01 -0.07 -0.00 0.01 0.03 -0.00 0.00 -0.01 34 1 0.04 0.00 0.00 -0.01 0.02 0.03 0.00 -0.02 -0.03 35 1 -0.01 -0.02 -0.02 -0.02 -0.18 -0.13 0.02 0.08 0.07 36 1 -0.01 0.01 0.00 -0.04 -0.04 0.03 0.03 0.00 -0.04 37 1 -0.01 -0.01 -0.01 -0.06 -0.02 0.06 0.03 0.00 -0.04 38 1 -0.03 -0.00 -0.01 -0.33 -0.11 -0.26 0.62 0.15 0.39 39 1 -0.01 -0.01 -0.01 0.03 0.01 0.04 0.04 -0.00 0.03 40 1 -0.01 -0.02 -0.02 -0.07 0.04 0.00 0.00 -0.04 -0.00 41 1 -0.04 -0.01 -0.01 0.07 0.01 0.02 0.02 0.00 0.01 42 1 0.00 0.01 0.00 -0.01 -0.02 -0.01 0.03 0.02 0.02 43 1 0.03 -0.00 0.15 -0.01 0.18 -0.01 0.01 -0.06 -0.02 44 1 0.00 -0.00 -0.00 0.01 0.00 0.01 -0.03 -0.01 -0.02 45 1 -0.17 -0.04 -0.00 -0.06 0.38 0.14 0.15 0.08 0.10 46 1 -0.12 -0.05 0.07 -0.07 0.37 0.14 -0.03 0.02 0.17 47 1 -0.36 -0.11 0.13 -0.06 0.20 0.06 -0.01 0.14 -0.20 48 1 -0.33 -0.09 0.13 -0.06 0.19 0.06 -0.15 0.08 -0.14 40 41 42 A A A Frequencies -- 577.0398 579.5251 607.3173 Red. masses -- 1.8982 3.5583 3.0458 Frc consts -- 0.3724 0.7041 0.6619 IR Inten -- 71.0181 2.5882 27.9547 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.02 -0.04 0.01 -0.03 0.05 -0.02 -0.04 0.08 2 9 0.00 -0.00 -0.01 0.02 0.04 -0.12 -0.03 -0.02 0.07 3 9 -0.00 -0.00 0.01 0.04 -0.01 0.07 -0.00 0.00 -0.05 4 8 -0.02 0.02 -0.03 0.05 -0.01 -0.01 -0.09 -0.06 0.03 5 7 -0.02 -0.01 -0.02 -0.01 -0.00 -0.01 -0.01 -0.00 -0.02 6 7 0.00 0.02 0.04 0.02 -0.05 -0.03 0.04 0.01 -0.08 7 7 0.00 0.01 0.01 0.01 0.00 0.01 -0.00 0.00 -0.02 8 7 -0.00 0.00 0.00 0.00 -0.01 0.00 0.01 -0.01 0.02 9 7 0.02 -0.04 0.03 0.01 0.04 0.01 0.03 0.01 -0.01 10 6 -0.00 -0.01 -0.01 -0.04 0.02 -0.02 -0.00 0.00 0.07 11 6 -0.02 -0.04 0.04 0.00 0.08 -0.09 0.08 0.01 -0.03 12 6 -0.01 -0.01 -0.04 -0.02 0.00 -0.05 0.03 0.05 0.08 13 6 -0.01 0.01 0.01 -0.07 -0.03 0.07 0.03 0.03 -0.05 14 6 -0.00 0.01 0.01 -0.00 -0.03 -0.04 0.00 -0.03 -0.04 15 6 -0.00 -0.05 0.02 -0.02 0.15 -0.02 0.04 0.15 -0.04 16 6 -0.02 0.02 0.00 -0.15 -0.06 -0.01 0.11 -0.01 -0.01 17 6 0.02 -0.01 0.00 0.10 -0.01 0.07 -0.07 -0.01 -0.08 18 6 0.01 0.00 0.03 0.01 -0.04 -0.02 0.01 -0.06 -0.05 19 6 -0.02 -0.02 0.00 -0.16 -0.04 0.03 0.11 0.02 -0.01 20 6 0.01 0.00 0.01 0.11 0.02 0.04 -0.08 -0.02 -0.04 21 6 0.01 0.01 0.01 0.01 0.00 0.02 0.01 -0.01 -0.01 22 6 0.01 0.00 0.03 -0.01 0.01 -0.01 -0.03 0.02 -0.04 23 6 -0.00 0.01 0.00 0.03 0.03 -0.00 -0.02 0.04 0.03 24 6 -0.00 -0.05 -0.06 -0.02 0.08 0.03 -0.02 0.02 0.01 25 6 -0.02 -0.00 -0.01 -0.01 -0.01 -0.01 -0.01 0.00 -0.00 26 6 -0.01 0.02 -0.03 -0.01 -0.01 -0.00 -0.03 0.01 0.02 27 6 -0.02 0.03 -0.03 -0.00 -0.02 -0.00 -0.01 0.00 0.01 28 6 0.04 -0.01 0.05 -0.01 -0.00 0.00 -0.03 -0.02 0.00 29 6 0.02 -0.02 0.05 -0.00 -0.00 0.01 -0.01 -0.02 0.01 30 6 0.03 -0.08 0.02 -0.01 0.10 0.03 -0.00 0.03 0.01 31 6 -0.08 0.11 -0.09 0.02 -0.10 -0.05 0.02 -0.00 -0.03 32 1 -0.03 -0.04 0.04 0.03 0.05 -0.09 0.16 -0.06 -0.00 33 1 -0.01 -0.00 -0.04 -0.02 0.00 -0.06 0.02 0.08 0.07 34 1 0.02 -0.02 -0.04 0.01 -0.01 -0.04 0.04 0.11 0.11 35 1 0.01 0.08 0.06 0.00 -0.17 -0.11 -0.02 -0.13 -0.11 36 1 0.01 0.02 -0.03 -0.02 -0.06 0.01 -0.04 0.03 0.05 37 1 0.01 -0.01 -0.05 -0.04 0.01 0.10 -0.07 -0.05 -0.01 38 1 0.73 0.18 0.47 0.56 0.08 0.23 0.64 0.08 0.40 39 1 0.05 -0.00 0.03 0.17 0.01 0.15 -0.10 0.00 -0.11 40 1 -0.02 -0.06 -0.01 -0.25 -0.03 -0.05 0.19 0.00 0.05 41 1 0.01 0.00 0.01 0.16 0.03 0.02 -0.15 -0.09 -0.02 42 1 0.04 0.03 0.03 0.04 0.01 0.03 0.02 -0.04 -0.01 43 1 -0.01 -0.07 0.05 -0.01 0.17 -0.00 -0.00 0.19 -0.05 44 1 -0.03 -0.01 -0.02 -0.02 -0.02 -0.01 -0.02 0.01 0.01 45 1 -0.09 0.15 0.01 0.02 -0.20 -0.07 -0.02 -0.06 -0.01 46 1 -0.01 0.17 -0.03 0.03 -0.20 -0.07 0.00 -0.06 -0.01 47 1 -0.01 0.10 0.13 0.02 -0.20 -0.06 -0.03 -0.10 -0.01 48 1 0.06 0.10 0.10 0.02 -0.17 -0.05 -0.02 -0.08 -0.02 43 44 45 A A A Frequencies -- 612.3016 622.8098 640.0865 Red. masses -- 5.6764 5.2861 3.2229 Frc consts -- 1.2539 1.2081 0.7780 IR Inten -- 3.1794 10.7313 20.3023 Atom AN X Y Z X Y Z X Y Z 1 16 -0.06 -0.03 0.10 0.04 -0.01 -0.10 -0.02 -0.01 0.00 2 9 0.02 -0.05 -0.02 -0.01 -0.04 -0.00 -0.01 0.02 -0.00 3 9 0.01 0.05 0.02 -0.12 0.01 -0.03 -0.04 -0.03 -0.01 4 8 0.01 0.05 0.02 -0.04 0.01 0.02 0.00 0.05 0.03 5 7 -0.02 -0.02 -0.00 -0.02 -0.02 -0.01 -0.06 -0.05 -0.04 6 7 0.05 0.05 -0.13 -0.05 -0.05 0.10 0.01 0.01 -0.02 7 7 0.03 0.04 0.04 0.02 0.03 0.02 0.06 0.06 0.06 8 7 -0.03 0.01 -0.02 -0.02 0.00 -0.01 -0.05 -0.01 -0.04 9 7 0.04 0.01 -0.01 -0.04 -0.00 0.01 0.01 0.00 -0.00 10 6 0.02 -0.11 -0.03 -0.01 -0.07 -0.01 -0.00 -0.10 -0.04 11 6 0.18 -0.03 0.08 -0.09 -0.06 0.00 0.05 -0.07 0.07 12 6 -0.02 -0.10 -0.11 -0.01 -0.05 -0.03 -0.03 -0.11 -0.12 13 6 -0.01 -0.06 -0.01 0.12 -0.03 -0.00 0.03 0.04 0.02 14 6 0.01 0.06 0.07 -0.03 -0.04 -0.05 -0.00 0.02 0.02 15 6 0.14 -0.02 -0.05 -0.15 0.23 0.13 0.02 0.07 0.03 16 6 -0.10 0.30 0.08 0.08 0.17 -0.00 0.04 -0.02 -0.02 17 6 -0.00 -0.02 -0.01 0.07 -0.04 0.04 0.01 0.10 0.05 18 6 -0.02 0.05 -0.06 0.03 -0.17 0.00 0.01 -0.04 -0.03 19 6 -0.03 -0.01 0.01 0.10 0.06 -0.03 0.05 -0.06 -0.03 20 6 -0.02 0.06 0.00 0.03 0.06 0.09 0.06 -0.10 0.02 21 6 0.02 0.05 0.03 0.02 0.03 0.01 0.05 0.07 0.05 22 6 -0.05 -0.00 -0.09 0.02 0.04 0.06 -0.01 0.01 -0.02 23 6 0.07 -0.26 -0.06 -0.01 -0.21 -0.04 -0.07 0.21 0.05 24 6 -0.01 -0.02 0.01 0.00 0.05 0.00 -0.00 0.01 0.01 25 6 -0.02 0.01 -0.01 -0.01 0.01 -0.01 -0.02 0.00 -0.01 26 6 -0.05 -0.03 0.04 0.04 0.06 -0.02 -0.01 0.01 0.02 27 6 -0.00 -0.01 0.03 -0.00 0.03 -0.01 0.00 0.01 0.01 28 6 -0.06 -0.01 0.00 0.06 -0.02 -0.01 -0.01 -0.01 -0.00 29 6 -0.02 -0.00 0.01 0.02 -0.02 -0.01 0.00 -0.01 -0.01 30 6 0.00 -0.01 -0.02 -0.01 0.06 0.03 -0.00 0.01 0.00 31 6 0.02 0.02 -0.03 -0.01 -0.03 0.03 0.00 0.00 -0.01 32 1 0.23 -0.01 0.13 -0.12 -0.07 -0.03 0.07 -0.06 0.09 33 1 -0.01 -0.08 -0.23 -0.00 -0.03 -0.12 -0.03 -0.07 -0.24 34 1 0.09 -0.10 -0.07 0.07 -0.02 0.01 0.07 -0.11 -0.08 35 1 -0.06 0.09 0.03 -0.02 0.01 -0.02 -0.04 0.11 0.04 36 1 -0.07 0.26 0.17 -0.02 -0.02 -0.08 -0.04 0.15 0.05 37 1 -0.08 -0.04 -0.12 -0.03 -0.06 -0.10 -0.04 -0.06 -0.15 38 1 -0.11 0.04 0.10 -0.06 0.02 0.09 -0.27 0.00 0.00 39 1 -0.00 0.05 0.02 0.00 0.04 0.01 0.03 -0.03 0.01 40 1 -0.06 -0.04 -0.03 0.21 0.16 0.10 0.16 -0.34 -0.05 41 1 -0.12 0.44 0.09 0.04 0.41 0.14 0.21 -0.51 -0.09 42 1 0.06 0.12 0.07 0.05 0.06 0.04 0.16 0.18 0.14 43 1 0.04 -0.04 -0.17 -0.11 0.36 0.19 -0.03 0.12 -0.00 44 1 -0.02 -0.01 -0.04 -0.02 -0.00 -0.02 -0.02 -0.01 -0.03 45 1 -0.04 0.01 0.05 0.05 -0.09 -0.07 -0.01 -0.03 0.00 46 1 -0.01 0.01 0.04 0.02 -0.09 -0.06 0.01 -0.02 0.00 47 1 -0.08 0.02 0.03 0.09 -0.18 -0.08 -0.01 -0.05 -0.01 48 1 -0.06 0.03 0.02 0.07 -0.16 -0.06 0.00 -0.04 -0.02 46 47 48 A A A Frequencies -- 658.9342 660.5832 682.8002 Red. masses -- 3.8869 7.1647 3.9888 Frc consts -- 0.9943 1.8421 1.0957 IR Inten -- 17.6167 1.6299 8.9661 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 -0.01 -0.01 0.02 0.01 -0.03 0.01 -0.01 0.04 2 9 0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.02 -0.01 0.01 3 9 0.00 -0.00 0.01 -0.00 0.00 -0.00 -0.09 -0.02 -0.02 4 8 0.01 0.04 -0.02 -0.00 -0.01 0.01 -0.02 -0.03 0.08 5 7 0.19 0.11 0.14 -0.05 -0.02 -0.04 0.03 0.03 0.02 6 7 -0.00 0.02 0.01 0.01 -0.04 0.06 0.06 -0.13 -0.06 7 7 -0.14 -0.05 -0.07 0.03 0.01 0.02 0.05 0.02 0.04 8 7 0.08 0.13 0.07 -0.02 -0.03 -0.02 0.10 0.06 0.07 9 7 0.00 -0.00 0.01 0.01 -0.02 0.05 0.00 -0.00 -0.00 10 6 0.02 -0.06 -0.04 -0.01 0.02 0.01 -0.11 -0.00 -0.02 11 6 0.04 -0.07 0.06 -0.02 0.02 -0.02 -0.08 0.07 -0.06 12 6 0.06 -0.12 -0.01 -0.02 0.04 0.01 -0.07 -0.03 -0.10 13 6 -0.01 -0.01 0.00 0.00 0.01 0.00 0.05 0.01 -0.01 14 6 -0.00 0.01 0.02 -0.00 -0.01 -0.02 -0.01 0.01 -0.01 15 6 0.01 0.05 0.05 -0.02 0.01 0.03 -0.01 0.06 -0.08 16 6 -0.02 0.02 0.01 0.01 -0.01 -0.00 0.08 0.02 -0.02 17 6 -0.00 0.03 0.01 0.00 -0.01 -0.00 0.08 0.02 0.02 18 6 0.01 -0.07 -0.03 -0.00 0.02 0.03 -0.03 0.21 0.07 19 6 -0.02 -0.03 -0.00 0.00 0.01 0.00 0.08 0.02 -0.02 20 6 0.01 -0.03 -0.01 -0.00 0.01 0.01 0.07 -0.00 0.07 21 6 -0.16 -0.07 -0.12 0.04 0.01 0.03 -0.06 -0.05 -0.04 22 6 -0.01 0.01 -0.00 0.01 -0.02 0.05 0.01 -0.04 0.01 23 6 -0.01 0.05 0.01 0.00 -0.02 -0.00 -0.04 -0.01 0.01 24 6 0.01 0.00 0.01 0.04 -0.02 0.07 -0.01 0.02 0.00 25 6 -0.03 0.03 -0.01 0.01 -0.01 0.01 -0.07 -0.07 -0.06 26 6 -0.03 0.00 0.05 -0.16 -0.12 0.27 0.00 -0.07 -0.03 27 6 0.05 0.02 0.01 0.35 0.04 0.05 0.00 -0.06 -0.02 28 6 -0.04 -0.02 -0.01 -0.30 -0.04 -0.01 -0.01 0.04 0.02 29 6 0.03 0.00 -0.04 0.19 0.12 -0.23 -0.01 0.04 0.02 30 6 -0.01 0.02 -0.00 -0.03 0.01 -0.07 0.01 -0.06 -0.02 31 6 -0.02 0.01 -0.04 -0.13 0.06 -0.23 0.00 0.01 -0.00 32 1 0.04 -0.05 0.07 -0.04 0.01 -0.05 -0.02 0.03 -0.03 33 1 0.08 -0.25 0.02 -0.02 0.07 0.01 -0.03 -0.08 -0.31 34 1 0.03 -0.14 -0.04 -0.01 0.05 0.02 0.10 0.02 -0.01 35 1 -0.04 0.10 0.04 0.00 -0.05 -0.03 0.05 -0.06 0.00 36 1 -0.03 0.13 0.04 0.00 -0.05 -0.02 0.04 -0.12 -0.07 37 1 -0.03 -0.06 -0.15 0.00 0.01 0.04 0.03 0.08 0.15 38 1 0.04 0.06 0.13 -0.00 -0.02 -0.04 0.03 -0.03 0.05 39 1 0.02 0.01 0.02 -0.00 -0.01 -0.00 0.06 0.02 0.01 40 1 -0.01 -0.14 -0.04 -0.00 0.07 0.02 0.19 0.02 0.07 41 1 0.04 -0.13 -0.03 -0.01 0.06 0.02 0.14 0.02 0.05 42 1 -0.52 -0.26 -0.37 0.13 0.06 0.09 -0.21 -0.15 -0.14 43 1 -0.05 0.16 0.03 -0.04 -0.05 0.09 0.09 -0.40 -0.07 44 1 -0.07 -0.01 -0.06 0.02 0.00 0.02 -0.25 -0.20 -0.19 45 1 -0.01 -0.05 0.03 -0.08 -0.10 0.28 -0.02 0.05 0.02 46 1 0.05 -0.02 0.01 0.32 0.03 0.09 -0.01 0.04 0.01 47 1 -0.03 -0.08 -0.03 -0.27 0.00 -0.06 -0.05 0.22 0.08 48 1 0.03 -0.05 -0.06 0.13 0.13 -0.23 -0.04 0.21 0.07 49 50 51 A A A Frequencies -- 690.3516 705.6241 730.2894 Red. masses -- 3.7980 5.5754 2.2895 Frc consts -- 1.0665 1.6356 0.7194 IR Inten -- 30.8984 6.2984 9.7034 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.01 -0.01 -0.00 0.00 0.07 -0.01 -0.00 0.02 2 9 0.00 0.00 -0.00 -0.01 -0.00 0.02 0.00 0.01 0.01 3 9 0.04 0.01 0.01 -0.09 -0.02 -0.02 -0.01 -0.00 0.00 4 8 0.01 0.00 -0.02 -0.01 -0.02 0.07 0.01 0.02 -0.02 5 7 -0.09 -0.04 -0.06 0.04 0.04 0.03 -0.01 -0.02 -0.01 6 7 -0.03 0.07 0.03 0.04 0.23 -0.02 0.02 0.03 -0.02 7 7 0.18 0.10 0.12 -0.03 -0.04 -0.02 0.00 0.01 0.01 8 7 0.16 0.09 0.12 -0.00 -0.03 -0.01 -0.01 0.01 -0.00 9 7 -0.00 0.00 0.00 0.02 0.01 -0.00 0.01 -0.01 -0.01 10 6 0.04 0.02 0.02 -0.13 0.05 -0.02 -0.00 0.00 -0.01 11 6 0.03 -0.01 0.01 -0.14 0.05 -0.03 -0.03 -0.06 0.04 12 6 -0.02 0.07 0.02 -0.08 -0.00 -0.11 0.02 -0.04 -0.01 13 6 -0.02 0.00 0.01 0.01 0.05 -0.01 -0.03 0.14 0.03 14 6 0.00 -0.01 -0.00 -0.01 0.03 0.03 -0.00 -0.01 0.01 15 6 0.01 -0.07 0.02 0.08 -0.23 -0.21 0.02 0.02 -0.03 16 6 -0.02 -0.01 0.01 0.06 -0.03 -0.02 0.02 -0.11 -0.02 17 6 -0.04 -0.01 -0.00 0.10 -0.00 -0.01 0.02 -0.04 -0.02 18 6 0.02 -0.11 -0.03 0.09 -0.22 -0.02 0.02 -0.01 0.00 19 6 -0.03 -0.00 0.01 0.05 0.03 -0.00 -0.01 0.02 0.01 20 6 -0.03 0.00 -0.03 0.07 0.03 0.07 -0.01 0.06 0.02 21 6 -0.05 -0.05 -0.03 -0.01 -0.01 0.01 0.00 0.01 -0.00 22 6 -0.00 0.02 -0.00 -0.01 0.06 0.05 0.02 -0.10 -0.02 23 6 0.01 -0.00 -0.00 -0.02 -0.03 0.00 0.01 -0.05 -0.01 24 6 0.00 -0.01 -0.00 0.01 -0.06 -0.03 -0.01 0.10 0.03 25 6 -0.16 -0.14 -0.12 0.04 -0.00 0.02 -0.01 0.01 -0.00 26 6 -0.00 0.04 0.01 -0.04 0.08 0.04 0.00 -0.05 -0.01 27 6 -0.00 0.03 0.01 -0.02 0.08 0.01 0.00 -0.07 -0.03 28 6 0.00 -0.02 -0.01 -0.03 -0.07 -0.01 -0.02 0.06 0.03 29 6 0.01 -0.02 -0.01 0.01 -0.05 -0.03 -0.02 0.06 0.02 30 6 -0.01 0.04 0.01 -0.02 0.09 0.04 0.02 -0.12 -0.04 31 6 -0.00 -0.01 -0.00 0.01 -0.01 -0.03 0.00 0.03 0.01 32 1 0.00 -0.00 -0.00 -0.05 0.07 0.04 -0.00 -0.02 0.09 33 1 -0.05 0.17 0.08 -0.04 -0.10 -0.29 0.01 -0.03 0.04 34 1 -0.04 0.07 0.01 0.05 0.02 -0.05 -0.02 -0.06 -0.03 35 1 -0.01 0.00 -0.01 0.12 0.08 0.16 0.02 0.13 0.10 36 1 -0.01 0.02 0.02 0.13 -0.21 -0.20 0.03 0.01 -0.07 37 1 -0.00 -0.02 -0.03 0.13 0.15 0.20 0.04 -0.03 -0.09 38 1 -0.11 -0.02 -0.10 0.03 -0.03 -0.02 -0.05 0.01 -0.02 39 1 -0.03 -0.02 -0.01 0.10 -0.03 -0.02 0.06 -0.21 -0.05 40 1 -0.07 0.01 -0.02 0.11 0.14 0.09 -0.08 0.30 0.07 41 1 -0.06 -0.00 -0.02 0.11 0.07 0.06 -0.00 0.03 0.01 42 1 -0.14 -0.15 -0.11 -0.02 -0.04 -0.00 0.00 0.03 0.00 43 1 -0.04 0.18 0.03 -0.02 0.17 0.06 -0.14 0.71 0.15 44 1 -0.52 -0.39 -0.38 0.09 0.03 0.06 -0.02 -0.00 -0.01 45 1 0.01 -0.02 -0.01 -0.06 -0.01 0.00 0.00 -0.19 -0.06 46 1 0.00 -0.01 -0.00 -0.01 0.02 -0.01 0.01 -0.14 -0.04 47 1 0.02 -0.11 -0.04 -0.01 -0.27 -0.06 -0.03 0.13 0.05 48 1 0.02 -0.11 -0.04 0.05 -0.25 -0.09 -0.04 0.18 0.06 52 53 54 A A A Frequencies -- 734.3244 743.4823 759.6982 Red. masses -- 2.6023 7.3572 4.9129 Frc consts -- 0.8268 2.3961 1.6706 IR Inten -- 21.0873 3.9320 7.9678 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.01 -0.01 0.01 0.00 0.02 -0.03 -0.01 -0.01 2 9 0.00 -0.01 0.00 -0.04 0.04 -0.21 -0.01 0.01 -0.02 3 9 -0.01 -0.00 -0.00 0.18 0.04 -0.00 0.01 0.00 0.00 4 8 -0.01 -0.02 0.02 0.01 -0.01 0.04 0.03 0.05 -0.02 5 7 0.01 0.04 0.01 0.01 -0.00 0.01 0.03 0.15 0.03 6 7 -0.03 0.04 0.03 0.01 0.02 -0.01 0.02 -0.03 -0.01 7 7 0.00 -0.03 -0.01 -0.01 0.01 -0.00 0.00 -0.12 -0.00 8 7 0.01 -0.03 0.01 -0.01 0.01 -0.00 0.05 -0.10 0.01 9 7 -0.00 -0.01 -0.00 -0.00 -0.00 0.00 0.03 0.01 -0.01 10 6 -0.01 0.02 0.01 -0.02 -0.00 -0.02 -0.05 0.06 -0.01 11 6 0.00 0.06 -0.04 -0.06 0.04 -0.03 0.07 -0.15 0.13 12 6 -0.05 0.09 -0.01 -0.01 -0.07 -0.05 -0.21 0.29 -0.16 13 6 0.04 -0.18 -0.05 0.03 -0.03 0.18 -0.01 0.05 0.03 14 6 -0.00 0.01 -0.01 -0.01 0.02 0.01 0.02 -0.10 -0.06 15 6 -0.01 -0.07 -0.00 -0.01 -0.03 -0.06 0.03 0.06 0.09 16 6 -0.03 0.14 0.03 0.09 0.02 -0.02 0.02 -0.03 -0.01 17 6 -0.00 0.06 0.01 -0.31 -0.17 0.39 -0.02 -0.02 0.05 18 6 -0.00 -0.03 -0.01 0.01 -0.02 0.01 0.02 0.05 -0.02 19 6 0.01 -0.03 -0.01 0.19 0.08 -0.15 0.02 0.01 -0.02 20 6 0.02 -0.07 -0.01 -0.17 -0.04 -0.01 -0.01 0.02 0.02 21 6 -0.00 -0.02 0.01 -0.00 0.01 -0.00 -0.02 -0.06 0.07 22 6 0.02 -0.08 -0.02 0.00 -0.01 0.02 0.02 -0.00 -0.04 23 6 -0.02 0.07 0.02 0.01 0.01 -0.04 0.00 -0.02 -0.01 24 6 -0.02 0.08 0.03 -0.01 0.01 0.01 0.03 -0.03 -0.02 25 6 0.02 -0.02 0.01 -0.00 0.01 -0.00 0.08 -0.09 0.03 26 6 0.01 -0.03 -0.01 -0.00 -0.00 -0.01 -0.00 -0.00 0.04 27 6 0.02 -0.05 -0.01 0.01 -0.00 -0.00 -0.04 0.01 -0.01 28 6 -0.00 0.05 0.01 -0.00 0.01 -0.00 0.00 -0.03 0.02 29 6 -0.00 0.05 0.02 0.00 0.01 0.00 -0.03 -0.02 -0.02 30 6 0.02 -0.10 -0.04 0.00 -0.01 -0.00 -0.02 0.03 0.02 31 6 -0.01 0.03 0.01 -0.00 0.00 0.00 0.02 -0.00 -0.01 32 1 -0.02 0.04 -0.07 -0.04 0.04 -0.01 0.09 -0.17 0.15 33 1 -0.04 0.07 -0.06 0.00 -0.10 -0.08 -0.19 0.22 -0.16 34 1 -0.00 0.13 0.03 0.02 -0.08 -0.05 -0.17 0.33 -0.13 35 1 0.01 -0.09 -0.05 0.04 0.01 0.05 -0.05 0.09 -0.01 36 1 0.01 -0.06 0.01 0.04 -0.09 -0.06 -0.03 0.11 -0.03 37 1 -0.00 0.05 0.11 0.04 0.08 0.12 -0.02 -0.22 -0.37 38 1 0.04 -0.01 -0.01 0.11 0.01 0.08 -0.05 0.03 -0.07 39 1 -0.06 0.29 0.05 -0.30 -0.15 0.42 0.01 -0.11 0.04 40 1 0.10 -0.39 -0.08 0.24 0.09 -0.12 0.00 0.11 0.01 41 1 0.01 -0.01 0.00 0.05 0.04 -0.08 0.05 -0.01 -0.01 42 1 0.00 -0.06 -0.00 -0.02 0.02 -0.01 -0.02 -0.20 0.01 43 1 -0.13 0.64 0.14 -0.02 0.07 0.04 0.02 0.03 -0.04 44 1 0.03 -0.01 0.03 0.01 0.01 -0.00 0.12 -0.06 0.07 45 1 0.04 -0.17 -0.06 0.00 -0.03 -0.02 -0.05 0.06 0.06 46 1 0.03 -0.13 -0.04 0.01 -0.02 -0.02 -0.07 0.06 0.05 47 1 -0.01 0.10 0.02 -0.01 0.01 0.00 0.01 -0.02 0.01 48 1 -0.02 0.13 0.04 0.01 0.01 0.00 -0.02 -0.02 -0.02 55 56 57 A A A Frequencies -- 770.7887 772.3199 777.3423 Red. masses -- 3.1652 2.2497 6.5580 Frc consts -- 1.1079 0.7906 2.3348 IR Inten -- 23.5761 29.8957 5.5994 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 0.01 -0.05 -0.01 0.01 -0.02 -0.07 -0.01 -0.00 2 9 -0.01 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 3 9 -0.01 0.00 -0.00 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 4 8 -0.03 -0.04 0.08 -0.02 -0.02 0.04 0.00 -0.01 -0.01 5 7 0.02 0.02 0.02 0.01 -0.01 0.00 -0.01 -0.03 -0.01 6 7 -0.07 0.01 0.09 -0.02 -0.03 0.03 0.02 -0.02 0.10 7 7 -0.01 -0.01 -0.00 -0.01 0.01 -0.00 0.00 0.02 -0.00 8 7 -0.00 -0.00 -0.00 -0.00 0.01 -0.00 -0.01 0.02 -0.00 9 7 0.00 -0.01 -0.00 0.00 0.01 0.00 0.17 0.05 -0.08 10 6 -0.03 0.00 0.01 -0.01 -0.00 0.00 0.00 -0.00 -0.00 11 6 0.18 0.10 -0.07 0.06 0.06 -0.05 -0.09 0.02 -0.03 12 6 -0.05 -0.04 -0.10 -0.00 -0.04 -0.03 0.05 -0.04 0.05 13 6 -0.02 0.09 0.02 -0.01 0.03 0.01 0.01 -0.04 -0.01 14 6 0.04 0.04 0.00 0.01 0.03 0.01 -0.02 0.00 -0.01 15 6 0.01 -0.12 0.14 -0.00 -0.04 0.05 -0.03 -0.01 0.06 16 6 0.03 -0.05 -0.01 0.01 -0.01 -0.01 -0.00 0.02 0.00 17 6 0.01 -0.00 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 0.00 18 6 -0.01 -0.08 -0.07 -0.03 0.13 0.01 0.16 0.04 -0.07 19 6 0.02 0.01 -0.00 0.01 0.00 -0.00 0.00 0.00 -0.00 20 6 -0.01 0.04 0.01 -0.00 0.01 0.00 0.00 -0.02 -0.00 21 6 -0.00 0.00 0.01 0.00 0.01 -0.00 0.01 0.01 -0.02 22 6 -0.01 0.08 -0.05 0.04 -0.13 -0.05 0.10 0.06 -0.09 23 6 0.00 -0.03 -0.00 0.00 -0.01 -0.00 -0.00 0.02 0.00 24 6 -0.01 0.08 0.03 0.03 -0.12 -0.04 0.18 0.07 -0.08 25 6 0.01 -0.00 0.00 -0.00 0.01 -0.00 -0.02 0.02 -0.00 26 6 0.02 -0.02 0.00 0.00 0.03 0.02 0.02 -0.09 0.28 27 6 0.00 -0.02 0.00 -0.01 0.03 0.01 -0.21 0.02 -0.17 28 6 0.00 0.04 0.02 0.02 -0.06 -0.02 0.02 -0.07 0.22 29 6 -0.01 0.04 0.02 0.00 -0.06 -0.02 -0.17 0.03 -0.15 30 6 0.01 -0.08 -0.03 -0.02 0.11 0.04 -0.11 -0.05 0.04 31 6 -0.00 0.02 0.01 0.01 -0.03 -0.01 0.13 0.05 -0.06 32 1 0.10 -0.04 -0.22 0.03 0.01 -0.11 -0.14 0.04 -0.05 33 1 -0.03 -0.08 -0.20 0.00 -0.05 -0.07 0.04 -0.03 0.05 34 1 0.03 -0.04 -0.06 0.03 -0.05 -0.01 0.03 -0.05 0.05 35 1 -0.08 -0.33 -0.29 -0.02 -0.14 -0.11 0.03 0.02 0.04 36 1 -0.13 0.12 0.34 -0.04 0.03 0.14 0.04 -0.11 -0.10 37 1 -0.15 0.01 0.16 -0.05 0.04 0.12 0.04 0.06 0.08 38 1 0.08 -0.03 0.06 0.05 -0.02 0.03 0.01 -0.00 -0.01 39 1 0.06 -0.21 -0.04 0.02 -0.07 -0.02 -0.03 0.11 0.03 40 1 0.00 0.19 0.06 0.01 0.06 0.02 0.02 -0.09 -0.02 41 1 0.03 -0.10 -0.02 0.01 -0.04 -0.01 -0.01 0.06 0.01 42 1 -0.03 -0.01 -0.01 -0.01 0.01 -0.01 0.01 0.04 0.00 43 1 0.07 -0.28 -0.13 -0.15 0.74 0.14 0.07 -0.11 -0.07 44 1 0.03 0.01 0.01 0.00 0.01 -0.00 -0.02 0.01 -0.01 45 1 0.05 -0.20 -0.06 -0.04 0.27 0.11 -0.26 -0.18 0.25 46 1 0.02 -0.21 -0.04 -0.06 0.28 0.11 -0.40 -0.14 0.08 47 1 0.02 0.01 -0.01 0.02 -0.02 -0.01 0.11 -0.02 0.10 48 1 -0.01 0.00 0.00 -0.01 -0.01 -0.00 -0.02 0.04 -0.15 58 59 60 A A A Frequencies -- 838.0935 845.8504 852.8678 Red. masses -- 1.4962 1.3836 4.3785 Frc consts -- 0.6192 0.5832 1.8765 IR Inten -- 11.2108 12.6882 25.2731 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 -0.00 -0.00 0.02 0.00 0.00 -0.14 -0.03 -0.01 2 9 -0.00 0.01 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 3 9 0.00 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 4 8 -0.00 -0.00 0.01 -0.00 -0.00 0.00 0.01 0.00 -0.01 5 7 -0.00 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.00 6 7 0.00 -0.00 0.01 -0.00 0.01 -0.00 0.03 -0.01 0.05 7 7 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.01 -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 -0.02 -0.01 0.01 10 6 -0.02 0.03 0.00 0.00 0.00 0.00 -0.02 0.01 -0.01 11 6 0.02 -0.01 0.01 0.01 -0.00 0.00 -0.07 0.01 -0.00 12 6 0.00 -0.02 -0.02 -0.00 0.00 -0.00 0.01 -0.01 0.03 13 6 -0.02 0.08 0.02 -0.00 0.01 0.00 0.00 -0.04 -0.01 14 6 0.01 -0.01 -0.00 0.00 0.00 0.00 -0.02 -0.01 -0.02 15 6 0.01 -0.00 0.02 -0.00 -0.00 -0.00 0.03 -0.00 0.06 16 6 0.01 -0.05 -0.01 0.00 -0.00 -0.00 -0.00 0.02 0.01 17 6 0.02 -0.08 -0.02 0.00 -0.00 -0.00 -0.00 0.02 0.01 18 6 0.01 0.01 -0.01 -0.00 -0.04 -0.00 0.11 0.04 -0.06 19 6 -0.01 0.06 0.01 -0.00 0.00 0.00 0.01 -0.02 -0.01 20 6 0.03 -0.11 -0.02 0.00 -0.01 -0.00 -0.00 0.02 0.01 21 6 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 22 6 0.03 0.01 -0.01 -0.04 -0.00 0.00 0.35 0.09 -0.07 23 6 -0.01 0.05 0.01 -0.00 0.00 0.00 0.00 -0.01 -0.00 24 6 -0.00 -0.00 -0.00 -0.01 0.06 0.02 0.01 0.02 -0.01 25 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 26 6 -0.01 0.01 -0.01 0.02 -0.10 -0.03 -0.04 -0.01 -0.10 27 6 0.01 -0.00 0.02 -0.01 0.03 -0.00 0.05 -0.01 0.12 28 6 -0.01 0.00 -0.01 0.02 -0.09 -0.02 -0.10 -0.02 -0.10 29 6 0.00 -0.01 0.02 -0.01 0.05 0.00 0.01 -0.02 0.14 30 6 0.00 -0.00 -0.00 -0.01 0.03 0.01 0.03 0.01 -0.01 31 6 -0.00 -0.00 0.00 0.00 -0.01 -0.01 -0.01 -0.01 0.01 32 1 0.02 -0.02 0.00 0.01 -0.00 -0.00 -0.10 0.04 -0.01 33 1 0.00 -0.04 -0.01 -0.00 -0.00 -0.00 0.01 -0.01 -0.01 34 1 -0.01 -0.05 -0.04 -0.00 -0.00 -0.01 0.03 0.01 0.05 35 1 -0.01 -0.01 -0.02 -0.00 -0.00 -0.01 0.03 0.03 0.05 36 1 -0.01 0.03 0.03 -0.00 0.01 0.01 0.04 -0.11 -0.13 37 1 -0.01 -0.03 -0.03 -0.00 -0.00 -0.00 0.04 0.03 0.02 38 1 -0.02 -0.01 -0.05 -0.00 -0.00 -0.00 0.02 0.00 -0.01 39 1 -0.11 0.47 0.10 -0.01 0.02 0.00 0.03 -0.09 -0.01 40 1 0.08 -0.30 -0.07 0.00 -0.02 -0.00 -0.01 0.09 0.02 41 1 -0.16 0.73 0.17 -0.01 0.04 0.01 0.05 -0.17 -0.04 42 1 -0.01 0.01 -0.00 -0.00 -0.00 -0.00 0.03 0.03 0.02 43 1 0.04 0.01 -0.03 -0.07 0.02 0.03 0.56 0.16 -0.23 44 1 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.01 0.00 45 1 0.01 -0.01 -0.02 -0.10 0.59 0.22 0.02 0.22 -0.02 46 1 0.01 0.00 0.01 0.03 -0.26 -0.09 0.11 -0.17 0.04 47 1 -0.02 -0.02 -0.01 -0.08 0.59 0.20 -0.20 0.17 0.06 48 1 -0.01 -0.01 0.02 0.06 -0.26 -0.10 -0.09 -0.23 0.07 61 62 63 A A A Frequencies -- 868.3660 869.9652 871.0113 Red. masses -- 1.5934 1.6270 1.4223 Frc consts -- 0.7079 0.7255 0.6357 IR Inten -- 60.5492 41.9520 14.7105 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 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 3 9 0.00 -0.02 -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 0.01 0.00 0.00 0.00 -0.00 0.00 0.03 0.02 0.02 6 7 0.00 -0.00 -0.00 -0.00 0.01 0.01 -0.00 0.00 0.00 7 7 0.00 0.00 0.00 -0.00 0.00 0.00 0.01 0.00 0.00 8 7 0.01 0.01 0.00 0.00 0.00 -0.00 0.03 0.02 0.02 9 7 0.00 -0.00 -0.00 -0.00 0.01 0.00 0.00 0.00 -0.00 10 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.01 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 0.01 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 0.00 -0.00 0.00 15 6 0.00 -0.00 0.00 0.00 -0.01 0.01 0.00 -0.00 0.00 16 6 -0.02 0.07 0.02 -0.00 0.00 0.00 0.00 -0.01 -0.00 17 6 0.00 -0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 18 6 -0.00 0.00 0.00 0.02 -0.07 -0.02 -0.00 -0.00 -0.00 19 6 0.04 -0.16 -0.04 0.00 -0.00 -0.00 -0.00 0.03 0.01 20 6 0.01 -0.06 -0.01 0.00 -0.00 -0.00 -0.00 0.01 0.00 21 6 -0.03 -0.02 -0.02 -0.00 -0.00 -0.00 -0.12 -0.09 -0.09 22 6 -0.01 -0.00 -0.00 0.01 0.03 -0.00 -0.01 -0.00 -0.00 23 6 -0.02 0.10 0.02 -0.00 0.00 0.00 0.00 -0.02 -0.00 24 6 0.00 -0.00 -0.00 -0.02 0.12 0.04 -0.00 -0.00 0.00 25 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.02 -0.01 -0.01 26 6 0.00 0.00 0.00 0.00 -0.04 -0.02 0.00 -0.00 0.00 27 6 -0.00 0.00 -0.00 0.02 -0.09 -0.03 -0.00 0.00 -0.00 28 6 0.00 0.00 0.00 -0.00 -0.02 -0.01 0.00 0.00 0.00 29 6 -0.00 0.00 -0.00 0.02 -0.11 -0.03 0.00 0.00 -0.00 30 6 0.00 -0.00 -0.00 -0.01 0.08 0.03 -0.00 0.00 0.00 31 6 -0.00 0.00 0.00 0.01 -0.04 -0.01 0.00 -0.00 0.00 32 1 0.00 -0.00 -0.00 -0.01 0.00 -0.00 0.01 -0.01 0.00 33 1 0.00 -0.01 0.00 0.00 -0.00 -0.00 0.00 -0.02 -0.01 34 1 -0.00 -0.01 -0.01 0.00 -0.00 -0.00 -0.00 0.01 0.01 35 1 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 36 1 -0.00 0.01 0.01 0.00 -0.01 -0.01 -0.00 0.01 0.01 37 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.01 38 1 -0.00 -0.00 -0.01 0.00 0.00 0.00 0.01 0.00 -0.00 39 1 -0.03 0.12 0.02 -0.00 0.00 0.00 0.01 -0.02 0.00 40 1 -0.20 0.85 0.19 -0.00 0.02 0.00 0.04 -0.16 -0.03 41 1 -0.07 0.29 0.06 -0.00 0.00 0.00 0.02 -0.05 -0.01 42 1 0.14 0.10 0.10 0.00 0.00 0.00 0.66 0.48 0.49 43 1 -0.01 -0.00 0.00 0.03 -0.06 -0.03 -0.01 -0.00 0.00 44 1 0.02 0.01 0.01 0.00 0.00 0.00 0.10 0.08 0.08 45 1 0.00 -0.00 -0.00 -0.02 0.16 0.05 -0.00 -0.00 0.00 46 1 0.00 -0.01 -0.00 -0.09 0.56 0.19 -0.00 0.00 -0.00 47 1 0.00 -0.00 -0.00 -0.04 0.17 0.06 0.00 -0.00 -0.00 48 1 0.00 -0.01 -0.01 -0.12 0.67 0.24 0.00 0.00 -0.00 64 65 66 A A A Frequencies -- 903.3682 904.4550 916.6709 Red. masses -- 1.5204 2.4846 5.0785 Frc consts -- 0.7310 1.1975 2.5143 IR Inten -- 10.1625 16.1273 4.7589 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 -0.04 -0.01 -0.01 2 9 -0.00 0.00 -0.01 -0.01 0.00 -0.02 -0.00 0.00 -0.00 3 9 -0.01 -0.00 -0.00 -0.02 -0.00 -0.01 -0.00 -0.00 -0.00 4 8 0.03 0.01 -0.04 0.08 0.04 -0.13 0.02 0.01 -0.04 5 7 -0.00 -0.00 0.00 -0.01 -0.02 0.01 -0.00 0.01 0.01 6 7 0.00 -0.00 0.01 0.01 -0.00 0.03 -0.15 0.02 -0.23 7 7 0.03 0.02 -0.00 0.01 0.01 -0.06 0.01 0.00 -0.01 8 7 0.02 0.02 0.02 -0.02 -0.01 -0.00 0.00 -0.01 0.00 9 7 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 0.00 -0.00 10 6 -0.05 -0.01 0.00 -0.16 -0.02 0.00 -0.02 -0.03 0.00 11 6 0.01 -0.01 -0.00 0.03 -0.02 -0.00 0.06 -0.03 -0.02 12 6 -0.03 -0.01 0.06 -0.08 -0.03 0.18 -0.03 0.00 0.04 13 6 -0.01 -0.00 -0.00 -0.04 -0.00 -0.00 -0.01 0.02 0.00 14 6 0.01 0.00 0.01 0.02 0.01 0.02 0.05 0.05 0.04 15 6 0.00 -0.01 0.01 0.02 -0.02 0.02 -0.04 -0.00 -0.08 16 6 0.01 -0.00 0.01 0.02 -0.00 0.02 0.00 -0.01 0.01 17 6 0.00 -0.00 0.01 0.01 -0.00 0.02 0.00 -0.00 0.00 18 6 0.00 0.00 -0.00 0.01 0.01 -0.02 -0.17 -0.06 0.09 19 6 0.01 0.00 -0.00 0.05 0.01 -0.01 0.01 0.00 0.00 20 6 0.01 -0.00 0.01 0.03 -0.00 0.02 0.01 -0.01 -0.00 21 6 0.03 0.01 0.01 0.02 -0.01 -0.03 0.00 -0.00 -0.00 22 6 -0.01 -0.00 -0.01 -0.05 -0.00 -0.04 0.29 0.00 0.27 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 -0.08 -0.02 0.03 25 6 -0.12 -0.08 -0.09 0.05 0.06 0.05 0.00 0.00 0.00 26 6 -0.00 0.00 -0.00 -0.00 0.00 -0.01 0.04 -0.02 0.07 27 6 0.00 -0.00 0.00 0.00 -0.00 0.01 -0.03 0.02 -0.07 28 6 -0.00 0.00 -0.00 -0.01 0.00 -0.01 0.10 -0.02 0.07 29 6 -0.00 -0.00 0.00 -0.00 -0.00 0.01 0.01 0.04 -0.13 30 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.02 -0.00 0.01 31 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 0.00 -0.00 32 1 0.02 -0.03 -0.01 0.07 -0.12 -0.02 0.07 -0.16 -0.09 33 1 -0.01 -0.00 -0.12 -0.02 -0.02 -0.37 -0.02 0.02 -0.10 34 1 0.11 0.07 0.15 0.34 0.19 0.46 0.08 0.07 0.12 35 1 -0.01 -0.00 -0.01 -0.04 -0.02 -0.04 -0.07 -0.11 -0.13 36 1 -0.01 0.03 0.03 -0.04 0.10 0.12 -0.09 0.19 0.30 37 1 -0.01 -0.01 -0.01 -0.05 -0.04 -0.03 -0.11 -0.02 0.04 38 1 0.02 0.01 -0.05 0.09 0.04 -0.13 -0.00 0.01 -0.01 39 1 0.01 -0.00 0.02 0.05 -0.00 0.07 0.01 -0.01 0.01 40 1 0.02 0.01 0.01 0.09 0.02 0.03 0.02 -0.00 0.01 41 1 0.02 0.01 0.00 0.06 0.04 0.01 -0.00 0.06 0.01 42 1 -0.11 -0.10 -0.10 0.07 -0.01 -0.01 0.01 -0.01 -0.00 43 1 -0.02 -0.00 -0.00 -0.08 -0.00 -0.01 0.54 0.08 0.09 44 1 0.62 0.48 0.49 -0.40 -0.22 -0.23 -0.02 0.00 0.00 45 1 -0.00 0.00 -0.00 -0.01 0.00 -0.01 0.09 -0.00 0.08 46 1 0.00 -0.00 0.00 0.00 -0.00 0.01 -0.03 0.03 -0.08 47 1 -0.00 -0.00 -0.00 -0.01 -0.01 -0.00 0.16 0.07 0.02 48 1 -0.00 -0.00 0.00 -0.01 -0.01 0.01 0.11 0.08 -0.12 67 68 69 A A A Frequencies -- 961.8624 969.3345 974.7576 Red. masses -- 2.9797 3.6760 5.9141 Frc consts -- 1.6242 2.0351 3.3108 IR Inten -- 2.1685 117.1324 12.9665 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 2 9 -0.00 -0.00 -0.01 0.06 -0.01 0.12 -0.01 0.00 -0.02 3 9 -0.01 0.00 -0.00 0.12 0.02 0.04 -0.02 -0.00 -0.01 4 8 -0.01 -0.02 0.04 -0.01 -0.01 -0.00 0.00 -0.01 0.00 5 7 -0.00 -0.06 -0.00 -0.01 0.00 0.03 -0.09 -0.00 0.13 6 7 -0.01 0.01 -0.06 0.00 0.00 -0.01 -0.00 0.00 -0.00 7 7 0.01 0.01 -0.01 -0.00 0.03 -0.03 -0.11 0.18 -0.01 8 7 -0.03 0.04 0.00 0.03 -0.03 -0.02 0.30 -0.27 -0.15 9 7 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 10 6 -0.10 0.24 0.01 0.01 0.01 0.01 0.01 0.02 -0.00 11 6 0.05 0.09 0.13 0.00 0.01 0.01 0.00 0.02 0.02 12 6 0.04 -0.08 0.00 -0.05 -0.03 0.02 -0.01 -0.03 0.02 13 6 -0.01 -0.06 -0.01 0.09 0.05 -0.06 -0.01 -0.01 0.01 14 6 0.01 -0.15 -0.10 -0.00 -0.01 -0.01 -0.00 -0.02 -0.02 15 6 0.06 -0.02 0.08 0.01 -0.00 0.01 0.01 -0.00 0.01 16 6 0.00 0.02 0.02 -0.05 0.01 -0.11 0.01 -0.00 0.02 17 6 0.01 -0.04 -0.00 -0.02 -0.03 -0.02 0.00 0.00 0.01 18 6 -0.05 -0.01 -0.00 -0.00 -0.00 0.00 -0.01 -0.00 -0.00 19 6 0.02 -0.01 0.01 -0.10 0.03 -0.23 0.01 -0.01 0.05 20 6 0.00 0.06 0.01 -0.01 -0.04 0.25 -0.00 0.01 -0.06 21 6 0.02 0.01 -0.04 -0.00 -0.02 0.02 -0.05 -0.11 0.18 22 6 -0.00 -0.01 0.03 0.00 -0.00 0.00 -0.00 -0.00 0.00 23 6 0.01 -0.01 0.00 -0.11 -0.01 -0.06 0.03 0.00 0.01 24 6 -0.03 -0.01 0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 25 6 -0.02 0.00 0.01 -0.00 0.03 -0.02 -0.01 0.21 -0.19 26 6 0.01 -0.00 0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 27 6 -0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 28 6 0.03 -0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 29 6 0.00 0.01 -0.03 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 0.03 0.28 0.23 -0.02 0.04 0.01 -0.00 0.08 0.04 33 1 0.06 -0.15 -0.05 -0.03 0.00 -0.21 -0.02 0.03 -0.01 34 1 0.06 -0.22 -0.05 0.14 -0.02 0.11 0.08 -0.17 0.01 35 1 -0.02 0.09 -0.00 0.01 -0.01 -0.01 0.01 0.03 0.02 36 1 0.03 -0.02 -0.21 0.01 -0.02 -0.03 0.01 -0.02 -0.06 37 1 0.07 -0.22 -0.39 0.01 -0.00 -0.01 0.02 -0.02 -0.06 38 1 0.16 -0.02 -0.29 0.03 -0.00 -0.01 -0.02 -0.01 0.00 39 1 -0.05 0.31 0.09 -0.42 0.12 -0.31 0.08 -0.01 0.07 40 1 0.04 0.05 0.04 -0.35 0.04 -0.45 0.06 -0.01 0.10 41 1 0.11 -0.31 -0.08 0.04 -0.15 0.23 -0.01 0.01 -0.06 42 1 0.01 0.02 -0.04 -0.02 0.03 0.03 -0.38 0.31 0.22 43 1 0.03 0.02 0.01 0.00 0.00 0.00 0.00 0.00 -0.00 44 1 -0.00 -0.01 -0.00 -0.06 0.06 0.01 -0.27 0.39 -0.01 45 1 0.02 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 46 1 0.00 0.01 -0.02 -0.00 0.00 -0.00 -0.00 0.00 -0.00 47 1 0.04 0.01 0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.00 48 1 0.02 0.02 -0.03 0.00 -0.00 -0.00 0.00 -0.00 -0.01 70 71 72 A A A Frequencies -- 978.0129 985.7920 1000.4228 Red. masses -- 1.3317 1.4783 1.3513 Frc consts -- 0.7505 0.8464 0.7968 IR Inten -- 0.0615 3.1478 0.2350 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 0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.00 4 8 -0.00 0.00 0.00 0.01 0.01 -0.00 0.00 0.00 -0.00 5 7 -0.00 0.00 0.00 -0.00 0.00 -0.01 0.00 0.00 0.00 6 7 0.00 -0.00 0.00 0.00 -0.00 0.02 -0.00 0.00 -0.00 7 7 -0.00 0.00 0.00 -0.01 -0.00 0.02 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 0.00 0.00 -0.00 0.00 -0.00 -0.00 10 6 0.00 -0.00 -0.00 -0.03 0.01 -0.00 0.00 -0.00 0.00 11 6 -0.00 -0.00 -0.00 -0.01 -0.08 -0.04 -0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.03 0.02 -0.01 -0.00 -0.00 -0.00 13 6 0.00 0.00 -0.00 -0.02 0.01 0.00 0.00 0.00 0.00 14 6 -0.00 -0.00 0.00 0.02 0.05 0.05 -0.00 0.00 -0.00 15 6 -0.00 0.00 -0.00 -0.02 0.01 -0.03 0.00 -0.00 0.00 16 6 -0.00 -0.00 -0.00 -0.00 0.01 0.01 0.00 0.00 -0.00 17 6 -0.00 0.00 0.00 0.03 -0.12 -0.03 0.00 -0.00 -0.00 18 6 -0.00 0.01 0.00 0.02 0.00 0.00 0.00 -0.01 -0.00 19 6 -0.00 0.00 -0.00 0.01 -0.01 -0.00 -0.00 -0.00 0.00 20 6 0.00 -0.00 0.00 -0.01 0.08 0.02 -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 0.00 0.00 -0.01 -0.00 0.00 0.00 23 6 -0.00 -0.00 -0.00 0.01 -0.01 -0.00 0.00 0.00 0.00 24 6 0.00 -0.02 -0.01 0.01 0.00 -0.01 -0.00 0.02 0.01 25 6 0.00 0.00 -0.00 0.00 0.00 -0.01 0.00 -0.00 0.00 26 6 -0.02 0.10 0.03 -0.00 0.00 -0.00 -0.01 0.04 0.02 27 6 -0.00 0.03 0.01 0.00 -0.00 0.00 0.02 -0.11 -0.04 28 6 0.02 -0.11 -0.04 -0.01 0.00 -0.01 0.01 -0.04 -0.02 29 6 0.00 -0.03 -0.01 -0.00 -0.00 0.01 -0.02 0.10 0.04 30 6 -0.00 0.02 0.01 0.00 0.00 -0.00 0.00 -0.01 -0.00 31 6 0.00 -0.01 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 32 1 0.00 0.00 0.00 0.01 -0.22 -0.11 -0.00 0.00 0.00 33 1 -0.00 0.00 0.00 0.02 -0.00 0.11 -0.00 0.00 -0.00 34 1 -0.00 0.00 -0.00 -0.08 -0.00 -0.07 0.00 0.00 0.00 35 1 -0.00 0.00 0.00 -0.03 -0.06 -0.05 0.00 -0.00 -0.00 36 1 0.00 0.00 -0.00 -0.04 0.09 0.18 0.00 -0.01 -0.00 37 1 0.00 -0.00 -0.00 -0.07 0.03 0.09 0.00 0.00 0.01 38 1 -0.00 -0.00 0.00 -0.04 -0.00 -0.02 -0.00 0.00 0.00 39 1 -0.00 -0.00 -0.00 -0.17 0.71 0.15 -0.00 0.01 0.00 40 1 -0.00 -0.00 -0.00 0.00 0.07 0.02 -0.00 0.00 0.00 41 1 -0.00 0.00 0.00 0.13 -0.46 -0.11 0.00 -0.01 -0.00 42 1 -0.00 0.00 0.00 -0.02 0.01 0.01 0.00 -0.00 -0.00 43 1 0.00 -0.02 -0.01 -0.01 -0.01 0.00 0.00 -0.02 -0.00 44 1 -0.00 0.00 -0.00 0.01 -0.00 -0.01 -0.00 -0.00 0.00 45 1 0.09 -0.58 -0.21 -0.01 0.00 -0.00 0.03 -0.20 -0.07 46 1 0.03 -0.21 -0.07 -0.00 -0.01 0.01 -0.10 0.67 0.21 47 1 -0.11 0.65 0.22 -0.02 -0.00 -0.00 -0.03 0.20 0.06 48 1 -0.04 0.20 0.07 -0.01 -0.00 0.01 0.10 -0.58 -0.19 73 74 75 A A A Frequencies -- 1007.5843 1023.3928 1030.6543 Red. masses -- 2.4893 2.5766 3.3958 Frc consts -- 1.4890 1.5899 2.1253 IR Inten -- 35.7415 61.1563 9.5490 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 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 4 8 -0.01 0.00 -0.03 0.04 0.03 -0.08 0.01 -0.01 0.00 5 7 0.01 0.04 0.03 0.03 -0.02 -0.02 0.03 -0.01 -0.04 6 7 -0.00 0.00 -0.02 0.02 0.02 -0.09 0.01 -0.01 0.06 7 7 0.05 -0.00 -0.07 -0.09 -0.01 0.14 -0.13 -0.02 0.20 8 7 -0.02 0.00 0.02 0.02 0.00 -0.03 0.03 0.00 -0.05 9 7 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.01 0.00 -0.00 10 6 0.15 -0.13 0.05 -0.03 0.01 0.15 -0.01 -0.11 -0.06 11 6 0.00 0.09 0.02 -0.05 -0.01 0.10 0.04 0.07 -0.04 12 6 -0.13 -0.04 0.00 -0.00 -0.02 -0.05 -0.01 0.05 0.03 13 6 0.05 0.08 0.04 0.02 -0.01 0.01 -0.05 0.02 -0.00 14 6 -0.07 -0.02 -0.06 -0.03 0.05 -0.11 -0.02 -0.04 0.02 15 6 0.04 -0.00 0.05 0.07 0.00 0.11 0.00 -0.01 -0.02 16 6 0.00 -0.00 -0.01 -0.00 0.00 -0.01 0.00 -0.01 0.01 17 6 0.01 -0.08 -0.01 -0.00 0.01 -0.01 0.01 -0.02 -0.01 18 6 -0.03 -0.00 -0.00 0.01 0.00 -0.00 -0.04 -0.01 -0.00 19 6 -0.04 -0.03 0.07 0.00 0.00 -0.01 0.02 0.01 -0.02 20 6 -0.04 0.05 -0.08 -0.02 -0.01 -0.01 0.01 0.00 0.03 21 6 -0.01 0.01 0.01 0.06 -0.02 -0.06 0.10 -0.04 -0.09 22 6 -0.00 -0.00 0.01 -0.02 -0.01 0.03 0.01 0.01 -0.03 23 6 0.02 0.00 0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 24 6 -0.02 -0.01 0.01 0.01 0.00 -0.00 -0.04 -0.01 0.02 25 6 0.01 -0.02 0.02 -0.02 0.04 -0.02 -0.03 0.06 -0.02 26 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.04 0.03 -0.11 27 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.07 -0.02 0.10 28 6 0.02 0.00 0.01 -0.01 0.00 -0.01 0.09 -0.02 0.11 29 6 0.00 0.00 -0.02 -0.00 -0.01 0.01 -0.04 0.04 -0.14 30 6 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.02 -0.01 0.01 31 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 32 1 -0.03 0.26 0.09 -0.03 -0.38 -0.09 0.06 0.29 0.12 33 1 -0.11 0.09 -0.33 0.01 -0.09 -0.02 -0.01 0.06 0.04 34 1 0.23 0.08 0.21 -0.06 0.05 -0.04 -0.07 0.26 0.09 35 1 0.11 0.03 0.11 0.11 -0.39 -0.21 -0.01 0.20 0.15 36 1 0.09 -0.26 -0.32 0.02 -0.35 -0.04 0.03 0.05 -0.14 37 1 0.12 0.13 0.12 -0.05 0.23 0.48 0.08 -0.06 -0.19 38 1 -0.10 0.00 0.16 -0.03 0.03 -0.02 -0.05 -0.01 0.12 39 1 -0.09 0.43 0.10 0.01 -0.05 -0.03 -0.02 0.12 0.03 40 1 -0.04 0.01 0.09 0.01 -0.00 -0.00 0.01 0.02 -0.03 41 1 -0.00 -0.18 -0.13 -0.06 0.00 0.01 0.03 -0.04 0.02 42 1 0.02 -0.02 0.01 0.08 -0.04 -0.06 0.17 -0.13 -0.11 43 1 0.02 0.00 -0.01 -0.11 -0.05 0.10 0.12 0.06 -0.12 44 1 -0.05 0.01 0.06 0.12 -0.05 -0.12 0.17 -0.07 -0.16 45 1 0.01 0.00 0.00 -0.01 -0.00 -0.00 -0.22 0.01 -0.12 46 1 0.01 -0.02 -0.02 0.01 -0.01 -0.02 -0.04 -0.08 0.26 47 1 0.02 -0.00 0.00 -0.01 0.00 -0.01 0.00 -0.09 0.25 48 1 -0.00 0.02 -0.01 0.00 0.00 0.02 -0.22 0.01 -0.16 76 77 78 A A A Frequencies -- 1032.6756 1056.2550 1064.9977 Red. masses -- 2.8741 4.0469 2.3620 Frc consts -- 1.8058 2.6602 1.5784 IR Inten -- 20.6955 75.1156 12.6955 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 0.00 -0.00 0.01 -0.00 0.00 -0.01 2 9 -0.00 0.00 -0.00 0.01 -0.01 0.03 -0.00 0.00 -0.00 3 9 -0.00 -0.00 -0.00 0.02 0.00 0.01 0.00 0.00 -0.00 4 8 -0.00 -0.01 0.01 -0.04 -0.02 0.02 0.02 0.02 -0.05 5 7 0.02 -0.00 -0.02 0.02 -0.01 0.03 0.00 -0.00 -0.01 6 7 -0.02 -0.01 0.01 -0.02 -0.02 0.06 0.05 -0.03 0.17 7 7 -0.08 -0.02 0.13 -0.06 -0.00 0.08 0.00 0.00 -0.01 8 7 0.02 0.00 -0.03 0.00 0.02 -0.03 -0.00 -0.00 0.01 9 7 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.00 0.00 10 6 0.01 -0.07 -0.05 0.09 0.20 0.07 -0.03 0.03 0.12 11 6 0.03 0.06 -0.03 0.00 -0.10 -0.02 0.05 -0.03 0.01 12 6 -0.02 0.03 0.03 -0.14 -0.07 -0.01 0.01 -0.02 -0.05 13 6 -0.02 0.02 -0.00 0.19 0.01 0.01 0.01 -0.01 0.02 14 6 -0.00 -0.04 0.01 0.05 0.00 0.06 -0.04 0.01 -0.01 15 6 -0.01 -0.01 -0.02 -0.10 0.03 -0.14 -0.01 0.03 -0.10 16 6 0.00 -0.01 0.01 -0.00 0.02 -0.08 0.00 0.00 0.01 17 6 0.00 -0.02 -0.00 -0.02 0.01 0.05 0.01 0.01 -0.02 18 6 -0.01 -0.00 0.00 0.04 0.00 0.01 -0.10 -0.02 0.01 19 6 0.01 0.00 -0.01 -0.12 -0.05 0.11 0.01 0.01 -0.01 20 6 0.01 0.00 0.01 -0.04 0.02 -0.13 -0.01 -0.00 0.00 21 6 0.07 -0.03 -0.06 0.09 -0.03 -0.09 -0.02 0.01 0.02 22 6 0.01 -0.00 0.01 0.02 0.01 -0.01 -0.02 0.01 -0.07 23 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 0.00 24 6 0.00 0.00 -0.00 0.03 0.01 -0.02 -0.11 -0.03 0.05 25 6 -0.02 0.04 -0.01 -0.03 0.04 0.00 0.01 -0.01 -0.00 26 6 0.06 -0.04 0.15 -0.00 0.01 -0.02 0.01 -0.01 0.04 27 6 -0.09 0.03 -0.13 0.01 -0.01 0.02 -0.03 0.01 -0.03 28 6 -0.09 0.03 -0.13 -0.02 -0.00 0.00 0.05 0.00 0.01 29 6 0.06 -0.04 0.14 -0.01 -0.00 0.01 0.03 0.02 -0.05 30 6 0.02 0.01 -0.01 -0.00 -0.00 0.00 0.01 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 0.02 0.25 0.08 -0.00 -0.11 -0.04 0.29 -0.14 0.16 33 1 -0.02 0.05 -0.02 -0.11 0.05 -0.43 0.02 -0.09 0.02 34 1 -0.01 0.17 0.09 0.28 -0.14 0.13 -0.05 -0.04 -0.08 35 1 -0.02 0.16 0.09 -0.07 0.04 -0.02 0.09 -0.00 0.09 36 1 0.01 0.08 -0.07 -0.06 0.20 0.22 0.05 -0.16 -0.15 37 1 0.05 -0.08 -0.19 -0.06 -0.10 -0.11 0.06 0.12 0.16 38 1 -0.03 -0.01 0.08 0.13 -0.01 -0.25 0.01 0.02 -0.06 39 1 -0.02 0.08 0.02 -0.06 -0.12 -0.04 0.01 -0.03 -0.03 40 1 0.00 0.01 -0.01 -0.06 -0.06 0.17 -0.00 0.00 -0.03 41 1 0.02 -0.02 0.01 0.09 0.09 -0.18 -0.10 -0.02 0.03 42 1 0.12 -0.10 -0.07 0.18 -0.13 -0.10 -0.05 0.05 0.02 43 1 0.03 0.02 -0.01 -0.00 -0.01 0.00 0.48 0.20 -0.48 44 1 0.11 -0.05 -0.10 0.07 -0.03 -0.08 0.00 -0.01 0.00 45 1 0.35 -0.01 0.18 -0.05 -0.00 -0.02 0.21 0.02 0.06 46 1 0.06 0.12 -0.37 -0.02 -0.02 0.07 0.03 0.05 -0.13 47 1 0.05 0.13 -0.34 -0.04 -0.02 0.03 0.09 0.03 -0.04 48 1 0.31 0.01 0.18 -0.04 -0.01 0.00 0.12 0.04 -0.04 79 80 81 A A A Frequencies -- 1097.2572 1107.7973 1120.9450 Red. masses -- 2.9732 2.4050 1.9461 Frc consts -- 2.1091 1.7389 1.4407 IR Inten -- 7.7437 130.6080 4.6338 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 0.01 0.00 0.00 0.00 0.00 -0.00 0.00 2 9 -0.01 0.01 -0.05 0.02 -0.01 0.06 0.01 -0.01 0.03 3 9 -0.03 -0.00 -0.01 0.04 0.01 0.01 0.03 0.00 0.01 4 8 0.03 0.02 -0.06 0.03 0.02 -0.04 0.02 0.01 -0.02 5 7 0.02 0.00 -0.01 0.01 -0.00 -0.03 0.01 -0.00 -0.03 6 7 -0.10 -0.03 0.03 -0.01 -0.01 0.04 -0.08 -0.01 -0.01 7 7 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.01 0.00 0.01 8 7 -0.00 -0.00 0.01 -0.00 -0.01 0.01 0.00 -0.01 0.01 9 7 0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 10 6 0.04 -0.02 0.17 -0.06 -0.11 0.05 -0.07 0.01 0.07 11 6 0.03 0.09 0.05 -0.06 0.13 0.12 0.14 -0.03 -0.09 12 6 -0.02 -0.04 -0.06 0.05 0.01 -0.01 0.03 -0.00 -0.02 13 6 -0.03 -0.02 0.07 0.02 0.02 -0.03 -0.00 -0.00 -0.01 14 6 0.04 -0.05 -0.03 0.09 -0.04 -0.07 -0.10 0.01 0.04 15 6 -0.12 -0.01 -0.15 -0.04 -0.03 -0.09 -0.02 0.01 0.01 16 6 0.01 -0.02 0.10 -0.02 0.02 -0.11 -0.02 0.01 -0.06 17 6 0.05 0.02 -0.07 -0.03 -0.02 0.03 -0.01 -0.00 0.01 18 6 0.06 0.01 0.00 0.01 0.00 0.01 0.01 0.01 -0.03 19 6 0.06 0.03 -0.07 -0.05 -0.02 0.04 -0.02 -0.01 0.01 20 6 -0.05 -0.02 0.04 0.02 0.01 -0.04 0.01 0.01 -0.01 21 6 -0.02 0.01 0.01 -0.04 0.02 0.04 -0.03 0.01 0.02 22 6 0.05 0.00 0.02 0.00 0.00 -0.01 0.04 0.00 0.03 23 6 0.04 0.00 0.03 -0.07 -0.01 -0.03 -0.05 -0.01 -0.02 24 6 0.08 0.03 -0.05 0.01 0.00 -0.01 0.03 0.02 -0.04 25 6 0.01 -0.01 -0.00 0.01 -0.01 -0.01 0.01 -0.01 -0.01 26 6 -0.00 0.01 -0.02 0.00 0.00 -0.00 -0.01 -0.01 0.01 27 6 0.02 -0.00 0.02 0.00 -0.00 0.00 0.03 0.00 0.01 28 6 -0.04 -0.00 -0.01 -0.01 -0.00 -0.00 0.00 0.00 -0.00 29 6 -0.02 -0.02 0.04 0.00 -0.00 0.00 -0.02 -0.01 0.03 30 6 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 0.00 -0.01 31 6 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 32 1 0.19 0.10 0.19 0.01 0.07 0.14 0.31 0.02 0.09 33 1 -0.02 -0.08 -0.04 0.07 -0.16 0.11 0.05 -0.14 0.04 34 1 0.00 0.03 -0.02 -0.14 0.15 -0.04 -0.09 0.07 -0.04 35 1 -0.05 0.02 -0.07 -0.10 -0.16 -0.28 0.12 0.21 0.33 36 1 -0.03 0.12 0.06 -0.08 0.16 0.22 0.10 -0.17 -0.32 37 1 -0.02 -0.12 -0.15 -0.13 -0.16 -0.14 0.18 0.13 0.06 38 1 -0.03 0.02 0.01 -0.10 0.02 0.15 0.06 0.01 -0.09 39 1 0.11 0.05 -0.01 -0.07 0.01 0.01 -0.02 -0.02 -0.01 40 1 -0.19 0.03 -0.30 0.33 -0.01 0.37 0.24 0.00 0.23 41 1 -0.54 -0.17 0.20 0.40 0.13 -0.17 0.21 0.07 -0.08 42 1 -0.05 0.05 0.02 -0.09 0.08 0.04 -0.06 0.06 0.03 43 1 -0.22 -0.09 0.24 0.03 0.04 -0.03 -0.25 -0.13 0.27 44 1 0.02 -0.01 -0.01 0.01 -0.02 -0.01 0.03 -0.02 -0.02 45 1 -0.14 -0.01 -0.03 0.00 0.00 -0.01 -0.16 -0.03 -0.00 46 1 -0.03 -0.04 0.11 -0.02 -0.01 0.03 0.06 0.02 -0.03 47 1 -0.05 -0.01 0.00 -0.02 -0.01 0.01 0.06 0.04 -0.09 48 1 -0.09 -0.03 0.04 0.01 -0.00 0.00 -0.16 -0.03 0.03 82 83 84 A A A Frequencies -- 1139.4763 1148.3951 1159.4443 Red. masses -- 1.4299 1.5425 2.2833 Frc consts -- 1.0939 1.1985 1.8085 IR Inten -- 5.8980 40.1748 11.3143 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 0.01 -0.02 0.00 -0.03 0.00 0.00 0.01 3 9 0.01 0.00 0.00 -0.04 -0.01 -0.01 0.01 0.00 0.00 4 8 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.01 -0.01 0.03 5 7 0.00 0.00 -0.01 0.00 -0.01 -0.01 -0.03 -0.02 0.09 6 7 -0.03 -0.00 -0.02 -0.03 -0.01 0.01 -0.05 -0.02 0.04 7 7 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.02 -0.01 -0.03 8 7 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 0.03 -0.04 9 7 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 10 6 -0.01 0.00 0.02 -0.03 -0.01 -0.02 0.06 0.01 -0.10 11 6 0.03 -0.01 -0.03 0.03 0.01 0.04 0.07 -0.02 0.12 12 6 0.00 -0.00 -0.01 0.02 0.01 0.01 -0.02 0.03 0.02 13 6 -0.01 -0.00 0.00 0.04 0.02 -0.03 -0.12 -0.01 -0.03 14 6 -0.02 -0.00 0.01 -0.01 0.01 -0.02 -0.02 0.04 -0.07 15 6 -0.01 -0.00 0.02 -0.02 -0.00 -0.03 -0.05 0.01 -0.09 16 6 -0.01 0.00 -0.01 0.07 -0.00 0.07 -0.03 -0.01 0.00 17 6 0.01 0.00 -0.00 -0.08 -0.02 -0.00 -0.01 -0.00 -0.01 18 6 0.01 0.00 0.02 0.00 0.00 -0.00 0.01 -0.00 0.00 19 6 0.00 0.00 -0.01 -0.01 -0.02 0.06 0.04 0.01 -0.03 20 6 -0.00 -0.00 -0.00 0.06 0.01 0.01 0.03 -0.00 0.04 21 6 -0.01 0.00 0.01 -0.01 0.01 0.00 0.07 -0.02 -0.08 22 6 -0.01 -0.00 0.00 0.01 0.00 0.00 0.02 0.00 0.00 23 6 -0.01 -0.00 -0.00 0.08 0.01 0.03 -0.03 -0.00 -0.02 24 6 0.05 -0.00 0.04 0.02 0.00 -0.01 0.03 0.01 -0.02 25 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.04 0.01 0.04 26 6 0.04 0.03 -0.06 0.01 0.00 -0.01 0.01 0.00 -0.00 27 6 -0.07 -0.01 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.01 28 6 -0.08 -0.01 -0.01 -0.01 -0.00 -0.00 -0.01 -0.00 -0.00 29 6 0.05 0.02 -0.05 0.00 0.00 0.00 0.00 -0.00 0.01 30 6 0.03 -0.01 0.05 -0.00 -0.00 0.00 -0.01 -0.00 0.00 31 6 -0.01 0.00 -0.02 -0.00 0.00 -0.00 0.00 0.00 -0.00 32 1 0.04 0.02 -0.01 0.14 -0.03 0.10 0.23 -0.06 0.23 33 1 0.01 -0.03 -0.00 0.03 -0.07 0.03 -0.10 0.38 0.05 34 1 -0.01 0.02 -0.00 -0.04 0.07 0.01 0.13 -0.34 -0.07 35 1 0.02 0.06 0.08 0.04 -0.05 -0.01 0.12 -0.22 -0.09 36 1 0.02 -0.02 -0.06 0.01 -0.08 -0.04 0.02 -0.22 -0.05 37 1 0.04 0.02 -0.01 0.01 0.05 0.08 0.00 0.16 0.26 38 1 0.02 0.00 -0.03 0.01 0.00 0.03 -0.07 -0.01 0.10 39 1 0.03 0.00 0.02 -0.43 -0.05 -0.32 0.05 0.01 0.05 40 1 0.08 0.00 0.06 -0.45 -0.03 -0.32 0.26 0.02 0.17 41 1 -0.01 -0.00 0.00 0.49 0.15 -0.12 0.17 0.04 -0.00 42 1 -0.01 0.01 0.01 -0.05 0.06 0.01 0.13 -0.09 -0.09 43 1 0.01 0.01 -0.01 -0.03 -0.01 0.04 -0.03 -0.02 0.04 44 1 0.01 -0.01 -0.01 -0.01 -0.00 0.01 -0.20 0.12 0.15 45 1 0.38 0.07 -0.04 0.02 0.00 -0.01 -0.02 -0.00 -0.01 46 1 -0.36 -0.19 0.40 -0.05 -0.03 0.06 -0.04 -0.03 0.07 47 1 -0.31 -0.15 0.30 -0.03 -0.01 0.02 -0.02 -0.00 0.00 48 1 0.50 0.08 -0.01 0.04 0.01 0.00 0.01 -0.00 0.01 85 86 87 A A A Frequencies -- 1166.4029 1187.7210 1199.9763 Red. masses -- 1.8042 2.3505 1.4378 Frc consts -- 1.4462 1.9536 1.2198 IR Inten -- 57.8212 15.1568 12.3669 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 -0.02 -0.00 0.00 -0.00 3 9 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 -0.00 0.01 0.01 -0.03 -0.00 0.00 -0.00 5 7 0.04 -0.05 -0.02 0.01 0.01 0.02 0.00 0.00 -0.00 6 7 0.01 0.00 -0.01 0.03 0.01 -0.02 0.01 0.00 -0.00 7 7 0.00 -0.03 0.02 0.00 -0.00 -0.00 -0.00 0.00 0.00 8 7 0.07 -0.02 -0.07 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 0.05 0.01 -0.02 10 6 -0.01 -0.01 0.01 0.11 0.02 0.17 0.01 0.00 0.01 11 6 -0.01 0.00 -0.02 -0.05 0.01 -0.08 -0.00 -0.00 -0.01 12 6 -0.01 0.03 -0.02 -0.04 -0.03 -0.06 -0.00 -0.00 -0.00 13 6 0.03 0.01 0.01 -0.15 -0.04 0.01 -0.01 -0.00 0.00 14 6 0.00 -0.00 0.01 0.02 -0.03 0.05 -0.00 -0.00 0.00 15 6 0.01 -0.00 0.01 0.01 0.00 0.03 0.00 0.00 0.01 16 6 0.00 0.00 -0.01 -0.02 -0.02 0.07 -0.00 -0.00 0.00 17 6 0.01 0.00 0.00 -0.05 0.01 -0.07 -0.00 0.00 -0.00 18 6 -0.00 0.00 -0.00 0.01 -0.00 0.01 -0.03 -0.01 0.01 19 6 -0.01 -0.00 0.00 0.06 0.02 -0.02 0.00 0.00 -0.00 20 6 -0.01 -0.00 -0.01 0.06 0.00 0.05 0.00 0.00 0.00 21 6 0.03 0.06 -0.10 0.02 -0.00 -0.02 -0.00 0.00 0.00 22 6 -0.00 -0.00 -0.00 -0.01 -0.00 -0.01 -0.02 -0.01 0.02 23 6 -0.00 -0.00 0.00 -0.03 -0.01 -0.00 -0.00 -0.00 -0.00 24 6 -0.00 -0.00 0.00 -0.01 -0.01 0.01 0.03 0.01 -0.02 25 6 -0.08 -0.05 0.16 -0.01 -0.00 0.02 0.00 -0.00 0.00 26 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.04 0.01 -0.04 27 6 -0.00 0.00 -0.00 -0.00 0.00 -0.01 0.03 -0.01 0.04 28 6 0.00 0.00 0.00 0.01 -0.00 0.00 0.00 0.01 -0.04 29 6 0.00 0.00 -0.00 -0.00 0.00 -0.01 0.02 -0.01 0.03 30 6 0.00 0.00 -0.00 0.01 0.00 -0.00 -0.13 -0.04 0.06 31 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.02 0.01 -0.01 32 1 -0.03 0.01 -0.03 -0.20 0.02 -0.19 -0.02 0.00 -0.02 33 1 0.00 -0.04 -0.01 -0.09 0.17 -0.02 -0.00 -0.00 -0.00 34 1 -0.07 0.16 0.01 0.09 -0.13 -0.04 0.00 0.01 0.00 35 1 -0.01 0.03 0.02 -0.09 0.15 0.06 -0.00 0.01 0.01 36 1 -0.00 0.03 0.00 -0.01 0.16 0.04 0.00 0.01 -0.00 37 1 0.00 -0.02 -0.03 0.00 -0.10 -0.15 0.00 -0.00 -0.01 38 1 0.02 0.00 -0.01 0.02 0.01 -0.03 0.00 0.00 -0.01 39 1 0.03 0.00 0.02 -0.32 -0.03 -0.32 -0.01 -0.00 -0.01 40 1 -0.03 -0.00 -0.01 0.28 0.03 0.16 0.01 0.00 0.01 41 1 -0.08 -0.02 0.01 0.53 0.15 -0.10 0.01 0.00 -0.00 42 1 -0.37 0.60 -0.08 0.02 0.00 -0.02 -0.01 0.01 0.00 43 1 0.00 0.00 -0.00 0.04 0.02 -0.05 0.16 0.06 -0.13 44 1 -0.43 0.17 0.42 -0.05 0.02 0.05 0.00 -0.00 -0.00 45 1 0.01 0.00 0.00 0.02 0.00 0.00 -0.38 -0.03 -0.07 46 1 0.00 0.00 -0.01 0.04 0.02 -0.06 -0.12 -0.11 0.27 47 1 0.00 -0.00 0.00 -0.01 -0.01 0.02 0.32 0.22 -0.50 48 1 0.00 0.00 -0.00 -0.04 -0.00 -0.01 0.50 0.06 0.08 88 89 90 A A A Frequencies -- 1219.4221 1225.7016 1232.9765 Red. masses -- 2.1011 1.8107 2.0066 Frc consts -- 1.8408 1.6027 1.7973 IR Inten -- 25.0127 30.9547 2.0116 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 0.01 0.00 -0.01 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 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 4 8 -0.01 -0.00 0.01 -0.03 -0.01 0.03 0.00 0.00 -0.00 5 7 0.02 -0.00 -0.03 0.06 -0.03 -0.06 -0.01 0.02 -0.00 6 7 -0.04 -0.00 -0.02 0.00 -0.00 0.01 -0.02 0.00 -0.03 7 7 -0.01 0.01 0.01 -0.04 0.05 0.00 0.01 -0.02 0.01 8 7 -0.00 -0.02 0.02 -0.02 -0.05 0.07 0.01 0.01 -0.02 9 7 0.05 0.01 -0.02 -0.03 -0.01 0.01 -0.06 -0.02 0.03 10 6 0.03 0.02 -0.02 0.10 0.05 -0.06 -0.02 -0.01 0.01 11 6 0.03 -0.02 0.01 0.01 -0.05 0.04 0.01 0.01 -0.01 12 6 -0.01 -0.01 0.01 -0.04 -0.02 0.02 0.01 -0.01 -0.00 13 6 -0.02 -0.00 -0.01 -0.06 -0.01 -0.02 0.01 0.00 0.00 14 6 -0.01 0.01 -0.01 0.00 0.03 -0.03 -0.01 -0.01 0.01 15 6 -0.02 -0.00 0.01 -0.01 0.01 -0.03 -0.00 -0.01 0.02 16 6 -0.01 -0.00 0.01 -0.03 -0.01 0.03 0.01 0.00 -0.01 17 6 -0.00 -0.00 -0.00 0.00 0.00 -0.01 -0.00 -0.00 0.00 18 6 0.00 -0.01 0.06 0.01 0.00 0.00 -0.02 -0.02 0.05 19 6 0.01 0.00 -0.00 0.02 0.01 -0.01 -0.00 -0.00 0.00 20 6 0.00 -0.00 0.01 0.01 -0.00 0.02 -0.00 0.00 -0.00 21 6 -0.01 0.01 0.01 -0.02 0.02 0.01 -0.01 -0.00 0.01 22 6 -0.09 -0.03 0.06 0.01 0.00 -0.01 -0.07 -0.03 0.05 23 6 -0.00 0.00 -0.01 -0.01 0.00 -0.02 0.00 -0.00 0.00 24 6 0.13 0.03 -0.03 -0.01 -0.00 -0.00 0.12 0.04 -0.05 25 6 0.01 -0.01 -0.00 0.03 -0.02 -0.01 -0.01 0.01 0.00 26 6 0.05 0.03 -0.05 -0.02 -0.01 0.03 -0.04 -0.02 0.05 27 6 0.08 0.03 -0.03 -0.03 -0.01 0.00 -0.04 0.00 -0.03 28 6 -0.08 -0.02 0.02 0.02 0.01 -0.01 0.00 0.01 -0.03 29 6 -0.08 -0.03 0.04 0.02 0.01 -0.00 0.01 -0.01 0.03 30 6 -0.12 -0.04 0.07 0.07 0.02 -0.04 0.17 0.05 -0.07 31 6 0.02 0.01 -0.01 -0.01 -0.00 0.01 -0.02 -0.01 0.01 32 1 -0.03 0.06 0.00 -0.09 0.14 0.07 -0.00 -0.01 -0.04 33 1 0.01 -0.08 -0.05 0.01 -0.13 -0.12 0.01 -0.01 0.01 34 1 0.00 0.13 0.07 0.03 0.31 0.19 -0.02 -0.03 -0.02 35 1 0.03 -0.03 0.01 0.05 -0.11 -0.07 0.00 0.03 0.03 36 1 0.00 -0.05 -0.02 -0.01 -0.08 0.04 0.01 0.00 -0.03 37 1 0.02 0.04 0.05 -0.02 0.06 0.11 0.02 0.00 -0.01 38 1 0.04 -0.00 -0.06 0.09 -0.00 -0.15 -0.01 0.00 0.01 39 1 0.01 0.00 0.01 0.01 0.01 -0.00 0.00 -0.00 0.00 40 1 0.04 0.00 0.03 0.14 0.01 0.09 -0.02 -0.00 -0.02 41 1 0.01 0.00 0.01 0.05 0.01 0.01 -0.01 -0.00 -0.00 42 1 -0.11 0.13 0.02 -0.35 0.45 0.04 0.10 -0.14 0.00 43 1 0.46 0.18 -0.37 -0.03 -0.02 0.02 0.44 0.16 -0.35 44 1 0.09 -0.06 -0.06 0.35 -0.24 -0.24 -0.12 0.08 0.09 45 1 0.25 0.05 -0.05 -0.18 -0.03 0.02 -0.52 -0.08 0.01 46 1 0.26 0.13 -0.28 -0.12 -0.06 0.12 -0.25 -0.13 0.28 47 1 -0.20 -0.10 0.18 0.05 0.02 -0.04 -0.04 -0.02 0.03 48 1 -0.32 -0.06 0.03 0.03 0.01 -0.01 -0.24 -0.04 0.00 91 92 93 A A A Frequencies -- 1240.1240 1252.1033 1278.1703 Red. masses -- 2.4939 3.3102 2.0076 Frc consts -- 2.2597 3.0576 1.9324 IR Inten -- 11.1819 80.5717 41.2975 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 0.01 -0.01 0.02 -0.08 0.02 -0.00 0.03 3 9 -0.00 -0.00 -0.00 0.07 0.01 0.02 -0.07 -0.02 -0.01 4 8 0.02 0.00 -0.02 0.00 -0.00 0.01 0.00 0.00 -0.00 5 7 0.01 -0.14 0.15 -0.01 -0.02 0.02 -0.00 -0.01 0.01 6 7 -0.00 0.00 -0.01 0.00 0.00 -0.00 0.00 0.00 0.00 7 7 -0.02 0.11 -0.08 0.00 0.01 -0.01 0.00 0.00 -0.00 8 7 -0.05 -0.01 0.07 -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 -0.06 -0.05 0.04 -0.07 -0.01 -0.10 -0.02 -0.01 -0.01 11 6 -0.01 0.04 -0.03 -0.00 0.01 0.01 0.00 0.00 -0.00 12 6 -0.03 0.12 -0.04 0.01 0.02 0.01 0.00 0.01 0.00 13 6 0.03 0.01 0.00 0.15 -0.00 0.16 0.02 -0.00 0.03 14 6 -0.01 -0.02 0.02 -0.00 0.00 -0.01 0.00 0.00 0.00 15 6 0.01 -0.01 0.02 0.00 -0.01 0.01 0.00 -0.00 0.00 16 6 0.02 0.01 -0.03 -0.01 -0.06 0.23 -0.12 -0.01 -0.07 17 6 -0.01 -0.00 0.01 0.12 0.05 -0.08 -0.02 -0.02 0.07 18 6 -0.01 -0.00 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 19 6 -0.01 -0.01 0.01 -0.03 -0.01 -0.00 0.01 0.00 -0.01 20 6 -0.00 0.00 -0.01 -0.06 -0.00 -0.05 0.05 0.01 0.01 21 6 0.10 -0.03 -0.10 0.01 -0.01 -0.01 0.00 -0.00 -0.00 22 6 -0.02 -0.01 0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 23 6 0.01 -0.00 0.02 -0.17 -0.02 -0.09 0.21 0.06 -0.06 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 -0.02 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 -0.01 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 -0.00 -0.00 0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 30 6 0.02 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 0.08 -0.15 -0.08 0.04 -0.06 0.01 0.00 0.01 0.01 33 1 -0.08 0.26 0.11 0.01 -0.02 0.04 0.01 -0.02 -0.01 34 1 0.00 -0.31 -0.19 -0.02 0.01 -0.00 -0.02 -0.02 -0.02 35 1 -0.03 0.09 0.06 0.01 -0.02 -0.01 -0.00 -0.00 -0.00 36 1 0.01 0.06 -0.04 0.00 -0.02 -0.01 0.00 -0.00 -0.00 37 1 0.03 -0.04 -0.08 0.00 0.01 0.02 -0.00 -0.00 0.00 38 1 -0.08 0.00 0.14 0.01 0.00 0.05 0.01 0.01 0.02 39 1 0.04 0.00 0.05 -0.45 0.02 -0.62 -0.55 -0.06 -0.40 40 1 -0.11 -0.01 -0.08 0.30 0.00 0.31 0.35 0.02 0.27 41 1 -0.01 -0.00 -0.01 -0.10 -0.01 -0.06 -0.44 -0.14 0.18 42 1 -0.22 0.39 -0.08 -0.01 0.01 -0.01 0.01 -0.01 -0.01 43 1 0.08 0.03 -0.06 0.01 0.00 -0.01 0.00 0.00 0.00 44 1 0.41 -0.26 -0.29 0.02 -0.01 -0.02 -0.01 0.00 0.00 45 1 -0.05 -0.01 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 46 1 -0.02 -0.01 0.03 -0.00 -0.00 0.00 -0.00 -0.00 0.01 47 1 -0.02 -0.01 0.01 -0.01 -0.00 0.00 -0.00 -0.00 0.00 48 1 -0.05 -0.01 0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 94 95 96 A A A Frequencies -- 1297.9875 1311.3552 1322.9285 Red. masses -- 4.7892 3.0898 2.5471 Frc consts -- 4.7540 3.1306 2.6264 IR Inten -- 12.7382 49.1609 5.8513 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 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 0.01 -0.00 0.01 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 0.01 0.00 5 7 -0.00 -0.01 0.01 -0.04 0.15 -0.07 -0.01 -0.04 0.05 6 7 -0.14 -0.01 -0.07 -0.01 -0.00 -0.00 0.01 0.00 0.00 7 7 0.00 -0.00 -0.00 -0.07 0.14 -0.03 -0.01 0.04 -0.03 8 7 -0.00 0.01 0.00 0.11 -0.01 -0.13 0.01 0.04 -0.05 9 7 -0.00 -0.00 0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 10 6 -0.02 -0.01 -0.00 -0.02 -0.01 -0.01 -0.04 -0.02 0.01 11 6 0.05 0.01 0.01 -0.01 0.03 0.01 0.01 -0.11 -0.03 12 6 0.00 0.01 -0.00 0.03 -0.07 0.04 0.00 0.02 -0.02 13 6 0.00 0.00 0.00 0.01 -0.00 0.01 -0.02 -0.04 0.18 14 6 -0.02 -0.00 -0.01 -0.00 -0.01 0.00 0.03 0.05 -0.03 15 6 -0.03 -0.01 0.01 0.00 -0.00 0.00 -0.00 0.00 0.01 16 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.08 0.04 -0.08 17 6 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.07 0.00 -0.09 18 6 0.25 0.01 0.20 0.00 0.00 0.00 -0.01 -0.00 -0.01 19 6 -0.00 -0.00 -0.00 -0.01 -0.00 0.00 -0.07 0.00 -0.08 20 6 0.00 0.00 -0.00 0.00 0.00 -0.01 0.10 0.03 -0.05 21 6 0.00 -0.00 -0.00 -0.02 -0.01 0.03 0.01 -0.03 0.01 22 6 0.00 0.03 -0.14 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 -0.01 -0.03 0.13 24 6 0.01 -0.10 0.30 0.00 -0.00 0.01 0.01 -0.00 0.01 25 6 0.00 0.01 -0.01 -0.04 -0.17 0.22 -0.01 -0.02 0.03 26 6 -0.14 -0.00 -0.06 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 27 6 -0.02 0.02 -0.08 0.00 0.00 -0.00 0.01 0.00 -0.01 28 6 0.07 0.04 -0.09 0.00 0.00 -0.00 0.00 0.00 -0.01 29 6 -0.09 0.01 -0.09 -0.00 0.00 -0.00 -0.01 -0.00 -0.00 30 6 0.08 -0.03 0.12 0.00 -0.00 0.01 0.01 -0.00 0.02 31 6 -0.01 0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 32 1 0.01 -0.01 -0.03 0.08 -0.13 -0.02 -0.22 0.74 0.28 33 1 0.02 -0.04 -0.01 -0.03 0.22 0.02 0.02 -0.08 0.04 34 1 -0.03 0.01 -0.01 0.11 -0.35 -0.04 -0.08 0.15 -0.00 35 1 0.04 0.01 0.05 -0.01 0.02 0.01 0.04 -0.12 -0.11 36 1 -0.00 -0.02 -0.02 0.00 0.01 -0.03 -0.02 -0.07 0.14 37 1 0.04 0.02 0.01 0.01 -0.01 -0.02 -0.09 0.05 0.11 38 1 0.00 -0.00 0.00 0.00 -0.00 0.01 0.11 0.01 -0.15 39 1 -0.01 0.00 -0.01 -0.02 -0.00 -0.02 -0.04 0.00 -0.06 40 1 0.00 0.00 0.00 -0.01 -0.00 -0.00 0.03 0.01 0.00 41 1 -0.01 -0.00 0.00 -0.03 -0.01 0.00 -0.07 -0.02 0.00 42 1 0.01 -0.01 -0.00 0.07 -0.11 0.02 0.07 -0.11 0.01 43 1 0.01 0.04 -0.17 -0.00 0.00 -0.00 -0.00 -0.01 0.01 44 1 -0.02 0.02 0.01 0.51 -0.56 -0.14 0.03 -0.05 0.00 45 1 -0.43 -0.04 -0.08 -0.01 -0.00 -0.00 0.03 0.00 0.00 46 1 0.25 0.20 -0.48 0.00 0.00 -0.01 -0.02 -0.01 0.02 47 1 0.05 0.03 -0.06 -0.00 -0.00 -0.00 0.01 0.01 -0.02 48 1 0.28 0.07 -0.06 0.00 0.00 -0.00 -0.04 -0.00 -0.01 97 98 99 A A A Frequencies -- 1325.2193 1331.2270 1344.5417 Red. masses -- 2.8189 3.3114 1.8333 Frc consts -- 2.9168 3.4575 1.9527 IR Inten -- 10.8729 15.4426 9.2921 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 0.01 -0.00 -0.00 -0.00 3 9 0.00 0.00 0.00 -0.01 -0.00 0.00 0.00 0.00 -0.00 4 8 -0.00 -0.00 -0.00 0.01 -0.00 0.01 0.01 0.01 -0.01 5 7 0.00 0.01 -0.01 0.02 0.12 -0.11 -0.01 0.07 -0.03 6 7 0.05 0.00 0.03 -0.00 -0.00 0.00 0.02 0.00 0.01 7 7 0.00 -0.01 0.00 0.01 -0.08 0.06 -0.01 -0.02 0.02 8 7 -0.00 -0.01 0.01 -0.01 -0.11 0.13 -0.00 -0.07 0.07 9 7 0.01 -0.00 0.01 0.00 0.00 -0.00 -0.00 0.00 -0.00 10 6 0.01 0.00 0.00 -0.02 0.01 -0.07 -0.07 -0.02 0.05 11 6 -0.01 0.00 -0.00 -0.01 0.06 0.03 -0.02 -0.07 -0.05 12 6 -0.00 -0.01 0.00 0.00 -0.06 0.05 0.02 -0.04 -0.00 13 6 0.00 0.00 -0.02 -0.02 -0.04 0.17 0.03 0.01 -0.05 14 6 0.00 -0.00 0.00 -0.02 -0.02 0.02 0.03 0.04 -0.02 15 6 -0.00 -0.00 -0.01 0.00 -0.00 -0.00 0.01 -0.00 0.02 16 6 -0.01 -0.00 0.01 0.09 0.04 -0.07 -0.03 -0.01 0.02 17 6 0.01 -0.00 0.01 -0.07 0.00 -0.08 0.04 0.00 0.03 18 6 -0.09 -0.00 -0.08 0.00 0.00 0.00 -0.05 -0.00 -0.03 19 6 0.01 -0.00 0.01 -0.08 -0.00 -0.08 0.03 -0.00 0.04 20 6 -0.01 -0.00 0.01 0.11 0.04 -0.05 -0.05 -0.01 0.01 21 6 -0.00 0.01 -0.00 -0.01 0.08 -0.06 0.00 0.05 -0.06 22 6 0.03 -0.00 0.03 0.00 0.00 -0.00 0.01 -0.00 0.01 23 6 0.00 0.00 -0.01 -0.00 -0.03 0.11 0.00 0.01 -0.04 24 6 0.06 -0.01 0.05 0.00 -0.00 0.00 0.05 -0.01 0.04 25 6 0.00 0.00 -0.01 0.03 0.03 -0.07 0.03 -0.01 -0.03 26 6 -0.12 -0.01 -0.02 -0.00 0.00 -0.00 0.00 0.00 -0.00 27 6 0.07 0.05 -0.12 0.00 0.00 -0.00 0.00 0.00 -0.01 28 6 0.02 0.03 -0.09 -0.00 0.00 -0.00 0.01 0.01 -0.03 29 6 -0.10 -0.01 -0.03 -0.00 -0.00 -0.00 -0.03 -0.01 0.01 30 6 0.12 -0.06 0.24 0.00 -0.00 0.00 -0.01 0.00 -0.02 31 6 -0.01 0.01 -0.03 -0.00 0.00 -0.00 0.00 -0.00 0.00 32 1 0.05 -0.03 0.04 0.13 -0.44 -0.16 0.00 0.55 0.35 33 1 -0.01 0.04 0.01 -0.10 0.44 -0.02 -0.10 0.42 0.13 34 1 0.02 -0.02 0.00 0.14 -0.39 -0.03 0.08 -0.26 -0.06 35 1 -0.01 -0.00 -0.01 -0.01 0.04 0.05 -0.00 -0.08 -0.10 36 1 0.00 0.01 0.00 0.02 0.01 -0.09 -0.01 -0.02 0.12 37 1 -0.01 -0.01 -0.00 0.05 -0.03 -0.07 -0.10 0.01 0.07 38 1 -0.01 -0.00 0.02 -0.06 -0.01 0.08 0.00 0.00 -0.01 39 1 0.01 -0.00 0.01 -0.04 0.00 -0.05 -0.02 -0.01 -0.02 40 1 -0.01 -0.00 -0.00 0.07 0.00 0.04 -0.06 -0.01 -0.04 41 1 0.01 0.00 -0.00 -0.14 -0.04 0.03 0.04 0.01 -0.02 42 1 -0.01 0.02 -0.00 -0.16 0.28 -0.05 -0.03 0.11 -0.06 43 1 -0.10 -0.05 0.14 -0.00 0.00 0.00 -0.01 -0.02 0.03 44 1 -0.01 0.01 -0.00 -0.07 0.10 -0.00 -0.04 0.04 0.02 45 1 0.43 0.06 0.02 -0.00 0.00 -0.00 -0.20 -0.03 -0.02 46 1 -0.25 -0.15 0.34 -0.00 0.00 0.00 0.08 0.05 -0.11 47 1 0.16 0.13 -0.32 -0.00 0.00 -0.00 -0.13 -0.08 0.17 48 1 -0.50 -0.06 -0.07 -0.00 -0.00 -0.00 0.18 0.02 0.03 100 101 102 A A A Frequencies -- 1349.6705 1367.2917 1385.7324 Red. masses -- 2.1671 1.7585 1.8558 Frc consts -- 2.3259 1.9369 2.0996 IR Inten -- 2.1990 10.4131 29.2870 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 0.01 0.00 -0.02 0.02 0.02 5 7 -0.01 0.03 -0.01 0.05 -0.01 -0.01 -0.02 -0.02 0.08 6 7 -0.07 -0.01 -0.04 -0.01 -0.00 -0.00 0.01 0.00 0.01 7 7 -0.01 -0.00 0.01 0.05 -0.06 -0.02 -0.06 0.09 -0.00 8 7 0.00 -0.04 0.03 -0.02 0.08 -0.05 0.01 -0.05 0.03 9 7 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 10 6 -0.04 -0.01 0.03 -0.04 0.01 -0.00 -0.01 -0.03 -0.01 11 6 0.01 -0.03 -0.02 -0.01 0.01 -0.00 0.02 0.03 0.04 12 6 0.01 -0.02 -0.00 0.00 -0.09 -0.05 0.02 -0.08 -0.07 13 6 0.02 0.01 -0.02 0.01 -0.00 -0.01 0.00 0.00 -0.01 14 6 0.01 0.01 -0.01 0.00 -0.00 0.00 -0.01 -0.02 -0.00 15 6 0.01 -0.00 0.02 0.01 -0.00 0.01 -0.01 0.00 -0.02 16 6 -0.01 -0.00 0.01 0.01 0.00 -0.01 0.01 0.00 -0.00 17 6 0.02 0.00 0.02 0.00 -0.00 0.01 -0.00 -0.00 0.01 18 6 0.16 0.01 0.11 0.01 0.00 0.01 -0.01 -0.00 -0.00 19 6 0.02 -0.00 0.02 -0.01 -0.00 0.00 -0.01 -0.00 0.00 20 6 -0.03 -0.01 0.00 0.00 0.00 -0.00 0.01 0.00 -0.00 21 6 0.00 0.03 -0.03 0.01 -0.11 0.10 -0.01 0.09 -0.07 22 6 -0.04 -0.00 -0.04 -0.00 -0.00 -0.00 0.00 0.00 -0.00 23 6 0.00 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 -0.01 24 6 -0.12 0.01 -0.09 -0.00 0.00 -0.00 0.00 0.00 0.00 25 6 0.02 -0.01 -0.01 -0.07 0.08 0.02 0.09 -0.10 -0.03 26 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 27 6 -0.02 -0.01 0.03 -0.00 -0.00 0.00 0.00 0.00 -0.00 28 6 -0.04 -0.03 0.08 -0.00 -0.00 0.00 0.00 0.00 -0.00 29 6 0.10 0.02 -0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 30 6 0.01 -0.00 0.02 0.00 -0.00 0.00 -0.00 -0.00 -0.00 31 6 -0.00 0.00 -0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 32 1 -0.09 0.28 0.09 0.09 -0.07 0.03 -0.12 -0.16 -0.20 33 1 -0.04 0.18 0.05 -0.20 0.70 0.32 -0.10 0.28 0.35 34 1 0.03 -0.14 -0.04 0.03 0.37 0.15 0.03 0.50 0.19 35 1 0.02 -0.03 -0.02 -0.02 -0.00 -0.01 0.02 0.04 0.05 36 1 -0.01 -0.02 0.04 0.01 -0.00 -0.02 -0.01 0.01 -0.02 37 1 -0.02 0.01 0.03 -0.01 -0.02 -0.02 0.04 0.01 0.01 38 1 0.01 0.00 -0.02 0.07 0.01 -0.13 0.21 0.02 -0.37 39 1 -0.01 -0.00 -0.01 -0.02 -0.01 -0.01 -0.00 -0.00 0.01 40 1 -0.03 -0.00 -0.02 -0.01 -0.00 0.01 0.00 -0.00 0.01 41 1 0.02 0.01 -0.01 -0.04 -0.01 0.01 -0.04 -0.01 0.01 42 1 0.00 0.04 -0.04 -0.20 0.15 0.13 0.23 -0.21 -0.09 43 1 0.08 0.05 -0.14 0.00 0.00 -0.01 -0.01 -0.00 0.01 44 1 -0.02 0.02 0.02 0.11 -0.03 -0.12 -0.17 0.07 0.17 45 1 0.41 0.05 0.03 0.01 0.00 -0.00 -0.00 -0.00 0.00 46 1 -0.15 -0.10 0.21 -0.00 -0.00 0.00 0.00 0.00 0.00 47 1 0.30 0.19 -0.40 0.01 0.01 -0.01 -0.01 -0.01 0.01 48 1 -0.40 -0.05 -0.06 -0.01 -0.00 -0.00 0.01 0.00 0.00 103 104 105 A A A Frequencies -- 1397.8737 1404.7115 1426.6160 Red. masses -- 1.4479 1.2510 1.3872 Frc consts -- 1.6669 1.4544 1.6634 IR Inten -- 18.1357 4.9007 122.6715 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 -0.01 0.00 -0.01 0.00 0.01 0.03 -0.05 -0.04 5 7 -0.00 -0.02 0.02 0.00 -0.01 0.00 -0.03 0.02 0.02 6 7 -0.04 -0.01 -0.01 -0.01 0.00 -0.01 0.01 0.00 -0.00 7 7 -0.02 0.03 -0.00 -0.00 0.00 0.00 0.00 0.01 -0.01 8 7 0.00 -0.01 0.00 0.00 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 0.05 0.04 -0.02 0.03 -0.00 -0.01 -0.02 0.11 0.00 11 6 -0.10 0.00 -0.07 -0.06 0.01 -0.04 0.03 -0.02 -0.00 12 6 -0.01 -0.01 -0.01 -0.00 0.00 0.00 0.01 -0.05 -0.03 13 6 -0.01 -0.01 -0.00 -0.00 -0.00 -0.01 0.00 -0.00 -0.02 14 6 0.03 0.05 0.06 0.03 -0.07 -0.09 -0.01 -0.01 -0.02 15 6 0.05 -0.00 0.05 0.02 -0.01 0.04 -0.02 -0.00 0.00 16 6 0.02 0.00 0.01 0.01 0.00 0.01 0.03 0.00 0.02 17 6 -0.02 -0.00 -0.00 -0.01 -0.00 -0.00 -0.03 -0.00 0.00 18 6 0.01 0.00 0.01 0.01 0.00 0.00 0.00 0.00 -0.00 19 6 -0.02 -0.00 -0.01 -0.02 -0.00 -0.01 -0.03 -0.01 -0.01 20 6 0.02 0.00 0.00 0.02 0.00 0.00 0.03 0.01 0.01 21 6 -0.01 0.02 -0.01 -0.00 0.00 0.00 0.01 0.01 -0.02 22 6 -0.01 -0.00 -0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 23 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.02 24 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 25 6 0.02 -0.03 -0.00 0.00 -0.00 -0.00 0.00 -0.01 0.01 26 6 0.01 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 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 29 6 0.01 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 0.61 -0.13 0.45 0.36 -0.09 0.26 -0.11 0.09 -0.06 33 1 0.00 -0.06 0.02 0.01 -0.03 -0.02 -0.02 -0.01 0.13 34 1 0.01 0.18 0.07 -0.00 0.02 0.01 0.04 0.30 0.13 35 1 -0.15 -0.23 -0.24 0.04 0.46 0.21 0.07 0.05 0.09 36 1 0.15 -0.13 -0.18 -0.21 0.28 0.34 -0.06 0.06 0.09 37 1 -0.11 -0.13 -0.27 -0.05 0.11 0.49 0.06 0.04 0.06 38 1 -0.06 -0.01 0.09 0.05 0.01 -0.09 -0.44 -0.05 0.75 39 1 0.01 -0.00 0.02 0.01 -0.00 0.02 0.02 -0.02 0.05 40 1 0.03 -0.00 0.04 0.02 -0.00 0.03 0.04 -0.00 0.06 41 1 -0.04 -0.01 0.02 -0.03 -0.01 0.02 -0.08 -0.03 0.05 42 1 0.06 -0.07 -0.02 0.01 -0.01 -0.00 0.02 0.01 -0.03 43 1 0.01 0.01 -0.02 0.01 0.01 -0.01 0.00 -0.00 -0.00 44 1 -0.04 0.01 0.04 -0.01 0.01 0.01 0.03 -0.03 -0.01 45 1 -0.01 -0.00 -0.01 -0.00 0.00 -0.00 0.00 0.00 -0.00 46 1 -0.00 0.00 -0.01 -0.00 0.00 -0.00 0.00 0.00 -0.00 47 1 0.01 0.01 -0.02 0.01 0.01 -0.01 0.00 0.00 -0.00 48 1 -0.03 -0.00 -0.01 -0.01 -0.00 -0.00 0.00 0.00 -0.00 106 107 108 A A A Frequencies -- 1438.3266 1442.0544 1477.1303 Red. masses -- 3.0056 3.6261 2.8099 Frc consts -- 3.6635 4.4428 3.6123 IR Inten -- 11.9777 22.0805 38.0292 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 -0.02 0.00 -0.04 0.00 -0.00 0.00 3 9 -0.00 0.00 -0.00 0.01 -0.00 0.03 0.00 0.00 -0.00 4 8 -0.00 0.00 0.00 -0.01 0.02 0.01 0.01 -0.01 -0.01 5 7 0.00 -0.00 -0.00 0.01 0.00 -0.02 0.20 -0.16 -0.11 6 7 0.04 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.00 7 7 -0.00 0.00 0.00 0.00 -0.01 0.01 -0.07 0.07 0.03 8 7 0.00 0.00 -0.00 0.00 0.01 -0.01 0.00 0.04 -0.04 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 -0.06 0.07 -0.03 0.02 -0.01 11 6 0.00 -0.00 0.01 0.01 -0.00 0.01 0.01 -0.01 -0.00 12 6 -0.00 0.00 -0.00 -0.01 0.04 0.00 -0.10 0.08 -0.00 13 6 -0.00 -0.00 0.00 0.01 0.04 -0.15 0.00 -0.00 0.01 14 6 -0.00 -0.00 0.00 -0.00 0.01 0.01 -0.00 0.00 -0.01 15 6 -0.01 0.00 -0.01 -0.00 0.00 -0.01 -0.00 -0.00 0.00 16 6 -0.01 -0.00 -0.00 0.20 0.01 0.16 -0.01 0.00 -0.01 17 6 0.00 0.00 -0.00 -0.14 -0.04 0.02 0.01 0.00 0.00 18 6 -0.11 -0.02 -0.00 -0.01 -0.00 0.00 0.00 0.00 0.00 19 6 0.01 0.00 -0.00 -0.18 -0.04 0.01 0.01 0.00 -0.00 20 6 -0.01 -0.00 -0.00 0.19 0.03 0.05 -0.01 -0.00 -0.01 21 6 -0.00 0.00 0.00 -0.00 -0.01 0.01 -0.13 0.07 0.10 22 6 0.04 0.02 -0.04 0.00 0.00 -0.00 -0.00 -0.00 -0.00 23 6 0.00 -0.00 0.00 -0.04 0.03 -0.18 -0.00 -0.00 0.01 24 6 0.09 -0.01 0.08 0.00 -0.00 0.00 -0.00 -0.00 -0.00 25 6 0.00 -0.00 -0.00 -0.01 0.01 0.00 0.05 -0.05 -0.02 26 6 0.17 0.06 -0.08 0.00 0.00 -0.00 -0.00 -0.00 0.00 27 6 -0.16 -0.04 0.05 -0.00 -0.00 0.00 0.00 0.00 -0.00 28 6 -0.17 -0.04 0.04 -0.00 -0.00 0.00 0.00 -0.00 0.00 29 6 0.15 0.05 -0.08 0.00 0.00 -0.00 -0.00 -0.00 0.00 30 6 0.04 -0.03 0.11 0.00 -0.00 0.00 -0.00 0.00 -0.00 31 6 -0.01 0.01 -0.02 -0.00 0.00 -0.00 0.00 -0.00 0.00 32 1 -0.04 -0.00 -0.03 -0.14 0.11 -0.06 -0.02 0.04 0.01 33 1 -0.00 -0.00 0.01 0.00 -0.05 0.04 -0.14 0.14 0.34 34 1 0.01 -0.00 0.00 0.10 -0.27 -0.08 0.57 -0.39 0.10 35 1 0.00 -0.00 0.00 -0.01 -0.06 -0.04 0.08 -0.02 0.05 36 1 -0.00 0.00 -0.00 0.03 -0.05 -0.04 -0.03 -0.02 0.08 37 1 0.01 0.00 -0.00 -0.01 -0.02 -0.06 0.02 0.01 -0.03 38 1 0.00 0.00 -0.00 0.16 0.01 -0.28 -0.14 -0.02 0.23 39 1 -0.00 0.00 -0.01 0.08 -0.03 0.25 -0.01 -0.00 -0.02 40 1 -0.00 0.00 -0.01 0.14 -0.04 0.33 -0.01 0.00 -0.01 41 1 0.01 0.00 -0.01 -0.46 -0.17 0.28 0.01 0.00 -0.01 42 1 0.00 -0.00 0.00 -0.02 0.01 0.01 0.08 -0.22 0.11 43 1 -0.11 -0.04 0.08 -0.01 -0.00 0.00 0.00 0.00 -0.00 44 1 -0.00 0.00 0.00 0.00 0.01 -0.01 -0.16 0.09 0.14 45 1 -0.49 -0.03 -0.15 -0.01 -0.00 -0.00 0.00 0.00 0.00 46 1 0.09 0.13 -0.35 0.00 0.00 -0.01 -0.00 -0.00 0.00 47 1 0.07 0.13 -0.35 -0.00 0.00 -0.01 0.00 0.00 0.00 48 1 -0.47 -0.03 -0.15 -0.01 -0.00 -0.00 0.00 0.00 0.00 109 110 111 A A A Frequencies -- 1487.5607 1489.3067 1495.8327 Red. masses -- 1.2397 1.0770 1.5563 Frc consts -- 1.6163 1.4075 2.0516 IR Inten -- 8.6154 10.8500 7.2228 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 0.01 0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 5 7 -0.05 0.04 0.01 -0.01 0.01 0.00 -0.01 0.01 0.01 6 7 -0.01 -0.00 0.00 0.01 0.00 -0.01 0.03 0.01 -0.01 7 7 0.03 -0.04 -0.01 0.01 -0.01 -0.00 0.01 -0.01 -0.00 8 7 0.01 -0.03 0.01 0.00 -0.01 0.00 0.00 -0.00 0.00 9 7 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.00 0.00 10 6 0.00 -0.01 -0.01 0.00 -0.01 -0.00 0.01 -0.01 0.00 11 6 0.00 0.00 0.00 -0.02 -0.01 0.00 -0.01 0.02 -0.01 12 6 -0.02 0.03 -0.05 -0.01 0.01 -0.01 0.00 0.00 -0.01 13 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.01 0.01 -0.00 -0.03 -0.03 0.02 -0.03 0.03 -0.02 15 6 0.01 0.00 -0.00 -0.02 -0.01 0.01 -0.06 -0.02 0.02 16 6 -0.01 -0.00 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.00 17 6 0.01 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 18 6 -0.01 -0.00 0.01 0.02 0.01 -0.02 0.06 0.04 -0.11 19 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 20 6 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 21 6 0.02 0.00 -0.03 0.00 0.00 -0.01 0.01 -0.00 -0.01 22 6 0.00 0.00 -0.01 -0.01 -0.01 0.02 -0.04 -0.03 0.09 23 6 0.00 -0.00 0.01 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 0.01 25 6 -0.05 0.04 0.02 -0.01 0.01 0.01 -0.01 0.01 0.00 26 6 0.00 -0.00 0.00 -0.01 -0.00 -0.00 -0.03 0.00 -0.02 27 6 0.00 0.00 -0.00 -0.01 -0.00 0.01 -0.04 -0.02 0.05 28 6 0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.01 -0.01 0.03 29 6 0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.03 0.01 -0.03 30 6 -0.00 -0.00 -0.00 0.01 0.00 -0.00 0.05 0.01 0.00 31 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 32 1 -0.01 -0.02 -0.03 0.05 0.04 0.09 0.12 -0.05 0.06 33 1 0.00 -0.41 0.55 -0.00 -0.11 0.15 0.00 -0.05 0.05 34 1 0.58 -0.03 0.19 0.16 -0.02 0.05 0.04 0.00 0.01 35 1 -0.07 0.14 0.01 -0.02 -0.33 -0.16 0.50 -0.19 0.30 36 1 0.04 -0.16 -0.01 -0.04 0.57 -0.18 -0.16 -0.22 0.43 37 1 -0.21 -0.08 0.03 0.58 0.26 0.06 0.08 -0.06 -0.38 38 1 0.04 0.00 -0.08 0.03 0.00 -0.06 0.04 0.00 -0.07 39 1 -0.01 0.00 -0.01 0.00 -0.00 -0.00 0.00 0.00 0.00 40 1 0.00 0.00 -0.01 0.00 0.00 -0.00 0.01 0.00 0.00 41 1 0.02 0.01 -0.01 0.01 0.00 -0.00 0.01 0.00 -0.00 42 1 0.00 0.04 -0.03 -0.00 0.01 -0.01 -0.00 0.01 -0.01 43 1 -0.01 -0.00 0.00 0.03 0.01 -0.01 0.15 0.04 -0.03 44 1 0.10 -0.05 -0.08 0.03 -0.01 -0.02 0.02 -0.01 -0.01 45 1 -0.01 -0.00 0.00 0.02 0.00 -0.00 0.10 0.02 -0.01 46 1 -0.01 -0.01 0.01 0.02 0.01 -0.03 0.11 0.07 -0.15 47 1 -0.01 -0.01 0.01 0.02 0.01 -0.02 0.09 0.06 -0.12 48 1 -0.01 -0.00 0.00 0.03 0.01 -0.01 0.14 0.03 -0.03 112 113 114 A A A Frequencies -- 1498.0986 1515.6154 1536.7990 Red. masses -- 1.7362 3.0429 3.5786 Frc consts -- 2.2958 4.1182 4.9797 IR Inten -- 5.1739 147.9323 102.2574 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 0.01 -0.02 -0.00 0.00 -0.00 3 9 -0.00 -0.00 -0.00 -0.04 -0.01 -0.01 0.00 0.00 0.00 4 8 -0.00 0.00 0.00 -0.00 -0.00 0.01 -0.00 0.00 -0.00 5 7 -0.01 0.01 0.00 0.00 -0.00 -0.00 0.06 -0.12 0.04 6 7 -0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 7 7 0.01 -0.01 -0.00 -0.00 0.00 0.00 0.09 -0.07 -0.05 8 7 0.00 -0.00 0.00 0.00 0.00 -0.00 0.10 -0.15 0.01 9 7 0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 10 6 0.01 -0.01 0.00 -0.03 -0.01 -0.00 -0.00 0.00 0.00 11 6 -0.04 0.01 -0.02 -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 -0.01 13 6 0.00 -0.00 0.00 0.18 0.04 0.01 -0.00 -0.00 -0.00 14 6 -0.04 0.02 -0.02 0.00 0.00 0.00 -0.00 0.00 -0.00 15 6 0.06 0.01 0.00 -0.00 -0.00 0.00 -0.01 -0.00 0.00 16 6 -0.00 -0.00 -0.00 -0.09 -0.05 0.12 0.00 0.00 0.00 17 6 0.00 0.00 -0.00 -0.12 0.01 -0.14 -0.00 0.00 -0.00 18 6 -0.08 -0.05 0.13 -0.00 -0.00 0.00 0.00 0.00 -0.00 19 6 -0.00 0.00 -0.00 -0.09 0.01 -0.14 0.00 -0.00 0.00 20 6 -0.00 -0.00 0.00 -0.10 -0.04 0.10 0.00 -0.00 0.00 21 6 0.01 -0.00 -0.01 -0.00 0.00 0.00 -0.15 0.25 -0.04 22 6 0.04 0.03 -0.11 0.00 0.00 -0.00 0.00 0.00 -0.00 23 6 0.00 0.00 0.00 0.19 0.03 0.05 -0.00 0.00 -0.00 24 6 -0.01 0.00 -0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 25 6 -0.01 0.01 0.00 0.00 -0.00 -0.00 -0.19 0.16 0.09 26 6 0.03 -0.00 0.02 -0.00 -0.00 0.00 0.00 0.00 0.00 27 6 0.04 0.03 -0.07 0.00 0.00 -0.00 0.00 0.00 -0.00 28 6 0.01 0.01 -0.03 0.00 0.00 -0.00 0.00 0.00 -0.00 29 6 0.03 -0.01 0.04 0.00 -0.00 0.00 0.00 -0.00 0.00 30 6 -0.06 -0.01 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 31 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 32 1 0.04 -0.03 0.03 -0.00 0.01 0.00 0.00 -0.00 0.00 33 1 0.01 -0.04 0.02 -0.01 0.04 0.01 -0.02 0.19 -0.15 34 1 0.02 0.00 0.01 -0.01 -0.02 -0.01 -0.23 0.13 -0.06 35 1 0.48 -0.27 0.25 -0.02 0.01 -0.01 -0.00 0.00 -0.00 36 1 -0.19 -0.01 0.39 0.01 -0.01 -0.01 0.00 -0.00 -0.00 37 1 0.28 0.03 -0.33 -0.02 -0.00 0.01 0.00 0.00 0.00 38 1 0.02 0.00 -0.04 0.00 -0.00 -0.03 0.02 0.01 -0.03 39 1 -0.00 0.00 -0.00 0.47 0.04 0.37 -0.00 -0.00 -0.00 40 1 0.00 0.00 0.00 0.38 0.03 0.25 -0.00 -0.00 0.00 41 1 0.00 0.00 -0.00 0.47 0.12 -0.06 -0.00 -0.00 0.00 42 1 -0.00 0.01 -0.01 0.00 -0.01 0.00 0.37 -0.43 -0.09 43 1 -0.17 -0.04 0.04 -0.00 -0.00 -0.00 0.00 0.00 -0.00 44 1 0.01 -0.01 -0.01 -0.00 0.00 0.00 0.40 -0.22 -0.33 45 1 -0.11 -0.03 0.01 -0.00 -0.00 0.00 -0.01 -0.00 -0.00 46 1 -0.14 -0.08 0.19 -0.00 -0.00 0.00 -0.00 -0.00 0.00 47 1 -0.11 -0.07 0.15 -0.00 -0.00 0.00 -0.00 -0.00 0.00 48 1 -0.18 -0.04 0.03 -0.00 -0.00 0.00 -0.01 -0.00 0.00 115 116 117 A A A Frequencies -- 1548.7445 1551.1453 1592.0733 Red. masses -- 7.5029 3.2336 6.7898 Frc consts -- 10.6032 4.5839 10.1399 IR Inten -- 25.9940 36.6013 0.2320 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 -0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 2 9 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 3 9 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 4 8 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 5 7 0.00 -0.01 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 6 7 -0.33 -0.11 0.17 -0.03 -0.01 0.01 -0.08 -0.03 0.06 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 -0.03 -0.01 0.01 -0.00 0.00 -0.01 10 6 -0.01 0.02 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 11 6 -0.08 -0.02 0.00 -0.02 -0.00 -0.00 -0.02 -0.01 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 14 6 -0.01 -0.01 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 15 6 0.51 0.14 -0.15 0.09 0.02 -0.02 0.12 0.04 -0.05 16 6 -0.00 -0.00 0.01 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 0.04 0.04 -0.15 -0.14 -0.06 0.14 -0.00 0.04 -0.14 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 0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 22 6 -0.05 -0.04 0.12 0.04 0.03 -0.10 -0.01 -0.02 0.07 23 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 24 6 -0.06 0.01 -0.04 0.18 0.06 -0.09 0.15 -0.08 0.33 25 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 26 6 0.10 0.00 0.04 -0.12 -0.00 -0.05 -0.16 0.03 -0.16 27 6 0.00 -0.02 0.06 -0.01 -0.03 0.10 -0.01 0.08 -0.23 28 6 -0.02 0.03 -0.08 -0.05 -0.05 0.13 -0.02 -0.08 0.24 29 6 -0.07 0.01 -0.05 -0.14 -0.01 -0.03 0.17 -0.02 0.14 30 6 0.06 -0.03 0.12 0.13 0.05 -0.07 -0.13 0.07 -0.28 31 6 -0.01 0.00 -0.01 -0.00 -0.00 0.00 0.01 -0.01 0.02 32 1 -0.42 0.01 -0.26 -0.05 0.00 -0.03 -0.11 0.00 -0.07 33 1 0.01 -0.01 -0.03 0.00 0.00 -0.01 0.00 -0.00 -0.01 34 1 -0.02 0.01 -0.01 -0.01 0.00 -0.00 -0.01 0.00 -0.00 35 1 0.11 -0.04 0.07 0.02 -0.01 0.01 0.02 -0.00 0.01 36 1 -0.09 0.12 0.13 -0.02 0.02 0.02 -0.01 0.02 0.02 37 1 0.13 0.04 -0.02 0.02 0.01 -0.00 0.02 0.00 -0.00 38 1 -0.02 -0.00 0.05 -0.00 -0.00 0.01 -0.00 -0.00 0.01 39 1 0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 40 1 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 41 1 0.01 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 42 1 0.01 -0.01 -0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.00 43 1 0.09 0.01 0.04 -0.19 -0.05 0.06 0.03 -0.00 0.06 44 1 0.01 -0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 45 1 -0.25 -0.04 0.01 0.48 0.08 -0.01 0.28 0.09 -0.14 46 1 0.07 0.03 -0.04 0.25 0.13 -0.25 -0.28 -0.09 0.13 47 1 -0.11 -0.03 0.03 0.27 0.15 -0.30 0.31 0.12 -0.20 48 1 0.10 0.03 -0.05 0.43 0.07 0.01 -0.28 -0.08 0.11 118 119 120 A A A Frequencies -- 1627.3763 1644.2264 1650.2890 Red. masses -- 8.2449 5.6528 7.4792 Frc consts -- 12.8650 9.0041 12.0012 IR Inten -- 61.5121 120.4409 132.6239 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 2 9 0.01 0.00 -0.01 0.00 0.00 -0.00 -0.01 -0.00 0.00 3 9 0.00 0.01 -0.02 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 0.00 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 0.03 0.01 -0.01 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 -0.01 -0.00 0.01 -0.00 -0.00 0.00 10 6 -0.00 -0.01 0.04 -0.00 -0.00 0.00 0.02 0.01 0.00 11 6 0.01 -0.00 -0.00 0.01 0.00 0.00 0.01 -0.01 0.00 12 6 0.01 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.01 13 6 0.03 0.08 -0.34 0.00 0.00 -0.00 -0.23 -0.05 -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 -0.04 -0.01 0.01 -0.00 0.00 -0.00 16 6 -0.10 -0.07 0.19 -0.01 -0.00 0.00 0.37 0.09 -0.03 17 6 0.12 -0.03 0.25 -0.00 -0.00 -0.00 0.29 0.04 0.13 18 6 0.00 0.00 0.00 0.03 0.01 -0.00 0.00 0.00 -0.00 19 6 -0.09 0.05 -0.30 0.00 0.00 0.00 -0.31 -0.04 -0.13 20 6 0.10 0.08 -0.24 0.01 0.00 -0.00 -0.34 -0.09 0.05 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 -0.01 0.00 -0.00 0.00 23 6 -0.06 -0.12 0.46 -0.00 -0.00 0.00 0.21 0.05 -0.02 24 6 0.00 0.00 -0.00 -0.18 -0.05 0.06 -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 0.30 0.06 -0.05 0.01 0.00 -0.00 27 6 -0.00 -0.00 0.00 0.22 0.09 -0.16 0.01 0.00 -0.00 28 6 0.00 0.00 -0.00 -0.22 -0.09 0.16 -0.01 -0.00 0.00 29 6 0.00 0.00 -0.00 -0.28 -0.06 0.04 -0.01 -0.00 0.00 30 6 -0.00 -0.00 0.00 0.16 0.05 -0.06 0.00 0.00 -0.00 31 6 0.00 0.00 -0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 32 1 -0.03 0.04 -0.00 0.02 0.00 0.01 -0.03 0.02 -0.01 33 1 0.00 0.03 -0.02 0.00 -0.00 0.00 0.01 -0.00 -0.03 34 1 -0.04 -0.04 -0.04 0.01 -0.00 0.00 -0.03 -0.01 -0.01 35 1 0.00 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 36 1 0.00 -0.00 -0.00 0.01 -0.01 -0.01 -0.00 0.01 0.00 37 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 0.01 0.01 38 1 0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.01 0.00 0.01 39 1 -0.35 -0.06 -0.15 0.00 -0.00 0.01 -0.18 0.02 -0.30 40 1 0.32 0.07 0.02 -0.00 0.00 -0.01 0.18 -0.03 0.32 41 1 -0.24 -0.02 -0.16 -0.01 -0.00 0.00 0.32 0.11 -0.16 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 0.01 0.00 -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 -0.39 -0.02 -0.11 -0.01 -0.00 -0.00 46 1 0.00 0.00 -0.00 -0.11 -0.13 0.32 -0.00 -0.00 0.01 47 1 -0.00 -0.00 0.00 0.11 0.13 -0.33 0.00 0.00 -0.01 48 1 -0.00 -0.00 -0.00 0.36 0.02 0.11 0.01 0.00 0.00 121 122 123 A A A Frequencies -- 2321.4900 3047.1697 3079.1345 Red. masses -- 12.6798 1.0359 1.0837 Frc consts -- 40.2620 5.6672 6.0536 IR Inten -- 197.8310 27.5806 3.3479 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 -0.51 -0.16 0.23 -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 0.05 0.03 -0.06 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 -0.04 -0.03 -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 -0.00 -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 -0.01 -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 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 27 6 0.01 0.00 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 28 6 -0.01 -0.00 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 29 6 -0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 30 6 -0.10 -0.03 0.04 -0.00 -0.00 0.00 0.00 -0.00 -0.00 31 6 0.71 0.23 -0.31 0.00 0.00 -0.00 -0.00 -0.00 0.00 32 1 -0.00 -0.00 0.00 -0.01 -0.01 0.02 -0.58 -0.41 0.68 33 1 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.07 -0.01 -0.01 34 1 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.02 0.02 -0.05 35 1 -0.00 0.00 -0.00 -0.26 -0.17 0.31 0.08 0.05 -0.09 36 1 -0.00 0.00 0.00 0.55 0.09 0.23 0.00 -0.00 0.00 37 1 -0.00 -0.00 -0.00 -0.26 0.58 -0.21 -0.02 0.03 -0.01 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 0.00 -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 0.00 124 125 126 A A A Frequencies -- 3086.4445 3109.4814 3140.1042 Red. masses -- 1.0628 1.1022 1.1014 Frc consts -- 5.9654 6.2792 6.3986 IR Inten -- 20.5805 33.9306 10.2484 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 -0.01 0.00 0.00 -0.00 0.01 0.00 -0.01 12 6 -0.06 -0.00 -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 -0.00 -0.00 0.00 -0.07 0.04 -0.04 0.06 0.05 -0.05 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 -0.00 -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 -0.05 -0.03 0.06 -0.02 -0.02 0.03 -0.08 -0.05 0.09 33 1 0.86 0.18 0.10 0.01 0.00 0.00 0.01 0.00 0.00 34 1 -0.18 -0.17 0.38 -0.00 -0.00 0.00 0.01 0.01 -0.02 35 1 0.01 0.01 -0.01 -0.07 -0.02 0.05 -0.52 -0.34 0.63 36 1 -0.00 -0.00 -0.00 0.64 0.12 0.26 -0.32 -0.05 -0.15 37 1 -0.00 0.01 -0.00 0.26 -0.61 0.21 0.11 -0.21 0.07 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 0.00 -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 0.00 127 128 129 A A A Frequencies -- 3154.4274 3185.6590 3192.9341 Red. masses -- 1.1031 1.0881 1.0903 Frc consts -- 6.4673 6.5062 6.5492 IR Inten -- 0.7484 6.1127 2.6164 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 0.06 0.03 -0.06 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 -0.00 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 0.02 -0.07 0.00 -0.00 0.00 27 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.02 -0.00 0.02 28 6 -0.00 0.00 -0.00 0.04 -0.00 0.03 -0.00 0.00 -0.00 29 6 0.00 0.00 0.00 -0.00 0.00 -0.01 0.00 0.03 -0.08 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 -0.01 -0.01 0.02 -0.00 -0.00 0.00 0.00 0.00 -0.00 33 1 -0.43 -0.09 -0.06 0.00 0.00 -0.00 0.00 0.00 0.00 34 1 -0.33 -0.32 0.76 -0.00 -0.00 0.00 -0.00 -0.00 0.00 35 1 -0.01 -0.01 0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 36 1 -0.01 -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 -0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 43 1 0.00 -0.00 0.00 -0.03 0.00 -0.04 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 -0.02 -0.27 0.77 0.00 0.01 -0.04 46 1 0.00 -0.00 0.00 -0.02 0.00 -0.02 -0.28 0.02 -0.19 47 1 0.00 -0.00 0.00 -0.47 0.03 -0.31 0.05 -0.00 0.03 48 1 -0.00 0.00 -0.00 -0.00 -0.02 0.06 -0.04 -0.31 0.88 130 131 132 A A A Frequencies -- 3201.2925 3202.7559 3213.1114 Red. masses -- 1.0953 1.0898 1.0937 Frc consts -- 6.6136 6.5861 6.6527 IR Inten -- 5.8290 0.5237 0.8037 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 -0.02 -0.01 0.03 -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 -0.02 0.01 -0.07 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 0.02 -0.05 -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 -0.07 0.00 -0.04 28 6 -0.06 0.00 -0.04 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 0.01 -0.03 30 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 31 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 32 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 33 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 35 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -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 0.00 -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 0.30 0.15 -0.35 0.00 0.00 -0.00 40 1 0.00 0.00 -0.00 0.03 0.01 -0.03 0.00 0.00 -0.00 41 1 0.00 -0.00 0.00 0.29 -0.12 0.81 -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 -0.03 0.00 -0.03 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 0.00 0.00 -0.00 45 1 -0.02 -0.19 0.53 0.00 0.00 -0.00 0.00 0.01 -0.03 46 1 0.05 -0.00 0.03 0.00 0.00 0.00 0.78 -0.05 0.52 47 1 0.68 -0.04 0.45 -0.00 0.00 -0.00 -0.04 0.00 -0.03 48 1 -0.00 0.00 -0.01 -0.00 -0.00 0.00 -0.02 -0.11 0.32 133 134 135 A A A Frequencies -- 3215.9312 3216.9566 3252.2107 Red. masses -- 1.0934 1.0937 1.0964 Frc consts -- 6.6625 6.6686 6.8323 IR Inten -- 3.8558 1.1228 1.1856 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 0.04 0.02 -0.05 -0.03 -0.01 0.03 -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 0.03 0.01 -0.03 0.05 0.02 -0.05 -0.00 -0.00 0.00 20 6 -0.02 0.00 -0.04 0.01 -0.00 0.02 0.00 -0.00 0.00 21 6 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.02 -0.01 0.03 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 -0.06 0.06 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 -0.01 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 0.00 -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 -0.01 0.00 39 1 -0.47 -0.22 0.53 0.29 0.14 -0.33 0.00 0.00 -0.00 40 1 -0.31 -0.16 0.36 -0.53 -0.26 0.62 0.00 0.00 -0.00 41 1 0.15 -0.06 0.40 -0.07 0.03 -0.20 -0.00 0.00 -0.00 42 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.16 0.15 -0.36 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 -0.01 0.65 -0.62 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 -- 3254.8515 3257.3053 3599.5861 Red. masses -- 1.0948 1.1015 1.0678 Frc consts -- 6.8333 6.8858 8.1515 IR Inten -- 3.3991 2.6748 435.2761 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 -0.06 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 0.00 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 0.03 0.03 -0.07 -0.00 0.00 0.00 22 6 -0.05 0.00 -0.07 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 -0.03 0.03 0.00 -0.00 0.00 26 6 0.00 0.00 -0.01 0.00 0.00 0.00 -0.00 -0.00 0.00 27 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 28 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 29 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 30 6 0.00 -0.00 0.00 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 0.01 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 -0.00 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 -0.14 0.98 -0.09 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 -0.35 -0.31 0.77 -0.00 0.00 0.00 43 1 0.62 -0.04 0.77 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 44 1 -0.00 0.00 -0.00 -0.00 0.31 -0.29 0.00 0.00 -0.00 45 1 -0.00 -0.02 0.06 -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 0.01 -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 -- 6672.62100******************** X 0.99974 0.01758 -0.01483 Y -0.01199 0.94869 0.31599 Z 0.01963 -0.31573 0.94865 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.01298 0.00297 0.00282 Rotational constants (GHZ): 0.27047 0.06181 0.05877 Zero-point vibrational energy 934362.2 (Joules/Mol) 223.31793 (Kcal/Mol) Warning -- explicit consideration of 43 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 16.59 25.16 32.80 51.72 57.79 (Kelvin) 70.68 79.08 97.53 102.86 136.13 170.47 198.14 206.13 230.61 263.62 283.82 306.08 322.24 339.93 340.24 395.47 405.36 407.54 426.37 453.52 484.00 509.86 550.08 569.54 586.65 589.24 634.17 670.21 692.83 743.78 757.99 772.72 816.47 827.23 830.23 833.81 873.79 880.97 896.08 920.94 948.06 950.43 982.40 993.26 1015.24 1050.72 1056.53 1069.71 1093.04 1108.99 1111.20 1118.42 1205.83 1216.99 1227.09 1249.39 1251.69 1253.19 1299.75 1301.31 1318.89 1383.91 1394.66 1402.46 1407.14 1418.33 1439.39 1449.69 1472.43 1482.88 1485.79 1519.72 1532.29 1578.71 1593.87 1612.79 1639.45 1652.28 1668.18 1678.19 1708.87 1726.50 1754.48 1763.51 1773.98 1784.26 1801.50 1839.00 1867.51 1886.75 1903.40 1906.69 1915.34 1934.50 1941.87 1967.23 1993.76 2011.23 2021.07 2052.58 2069.43 2074.79 2125.26 2140.27 2142.78 2152.17 2155.43 2180.63 2211.11 2228.30 2231.75 2290.64 2341.43 2365.68 2374.40 3340.11 4384.20 4430.19 4440.71 4473.85 4517.91 4538.52 4583.45 4593.92 4605.95 4608.05 4622.95 4627.01 4628.48 4679.21 4683.01 4686.54 5179.00 Zero-point correction= 0.355880 (Hartree/Particle) Thermal correction to Energy= 0.382500 Thermal correction to Enthalpy= 0.383444 Thermal correction to Gibbs Free Energy= 0.295122 Sum of electronic and zero-point Energies= -1795.459820 Sum of electronic and thermal Energies= -1795.433199 Sum of electronic and thermal Enthalpies= -1795.432255 Sum of electronic and thermal Free Energies= -1795.520578 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 240.022 102.162 185.890 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 44.115 Rotational 0.889 2.981 37.035 Vibrational 238.245 96.201 104.741 Vibration 1 0.593 1.987 7.728 Vibration 2 0.593 1.986 6.901 Vibration 3 0.593 1.985 6.374 Vibration 4 0.594 1.982 5.471 Vibration 5 0.594 1.981 5.251 Vibration 6 0.595 1.978 4.852 Vibration 7 0.596 1.976 4.630 Vibration 8 0.598 1.970 4.217 Vibration 9 0.598 1.968 4.112 Vibration 10 0.603 1.953 3.562 Vibration 11 0.609 1.934 3.125 Vibration 12 0.614 1.916 2.835 Vibration 13 0.616 1.910 2.760 Vibration 14 0.622 1.891 2.546 Vibration 15 0.631 1.863 2.295 Vibration 16 0.637 1.844 2.158 Vibration 17 0.644 1.822 2.020 Vibration 18 0.649 1.805 1.927 Vibration 19 0.655 1.785 1.831 Vibration 20 0.655 1.785 1.829 Vibration 21 0.677 1.720 1.565 Vibration 22 0.681 1.707 1.523 Vibration 23 0.682 1.705 1.514 Vibration 24 0.690 1.681 1.437 Vibration 25 0.703 1.645 1.335 Vibration 26 0.717 1.603 1.229 Vibration 27 0.730 1.566 1.147 Vibration 28 0.752 1.508 1.030 Vibration 29 0.763 1.479 0.978 Vibration 30 0.772 1.453 0.935 Vibration 31 0.774 1.450 0.928 Vibration 32 0.801 1.381 0.824 Vibration 33 0.823 1.326 0.749 Vibration 34 0.838 1.291 0.706 Vibration 35 0.872 1.212 0.617 Vibration 36 0.882 1.191 0.594 Vibration 37 0.892 1.168 0.572 Vibration 38 0.923 1.102 0.509 Vibration 39 0.931 1.085 0.495 Vibration 40 0.934 1.081 0.491 Vibration 41 0.936 1.076 0.486 Vibration 42 0.966 1.016 0.437 Vibration 43 0.972 1.006 0.429 Q Log10(Q) Ln(Q) Total Bot 0.179264-135 -135.746508 -312.567885 Total V=0 0.884459D+28 27.946678 64.349604 Vib (Bot) 0.180242-151 -151.744143 -349.403802 Vib (Bot) 1 0.179648D+02 1.254423 2.888415 Vib (Bot) 2 0.118463D+02 1.073582 2.472013 Vib (Bot) 3 0.908590D+01 0.958368 2.206724 Vib (Bot) 4 0.575717D+01 0.760209 1.750446 Vib (Bot) 5 0.515107D+01 0.711897 1.639204 Vib (Bot) 6 0.420842D+01 0.624119 1.437087 Vib (Bot) 7 0.375904D+01 0.575077 1.324164 Vib (Bot) 8 0.304351D+01 0.483375 1.113012 Vib (Bot) 9 0.288419D+01 0.460024 1.059244 Vib (Bot) 10 0.217131D+01 0.336722 0.775332 Vib (Bot) 11 0.172537D+01 0.236882 0.545442 Vib (Bot) 12 0.147743D+01 0.169506 0.390302 Vib (Bot) 13 0.141797D+01 0.151668 0.349229 Vib (Bot) 14 0.126117D+01 0.100775 0.232042 Vib (Bot) 15 0.109498D+01 0.039406 0.090736 Vib (Bot) 16 0.101186D+01 0.005120 0.011790 Vib (Bot) 17 0.932594D+00 -0.030308 -0.069786 Vib (Bot) 18 0.881698D+00 -0.054680 -0.125906 Vib (Bot) 19 0.831315D+00 -0.080234 -0.184746 Vib (Bot) 20 0.830497D+00 -0.080662 -0.185730 Vib (Bot) 21 0.701365D+00 -0.154056 -0.354727 Vib (Bot) 22 0.681786D+00 -0.166352 -0.383039 Vib (Bot) 23 0.677595D+00 -0.169030 -0.389205 Vib (Bot) 24 0.643055D+00 -0.191752 -0.441525 Vib (Bot) 25 0.598064D+00 -0.223252 -0.514057 Vib (Bot) 26 0.553239D+00 -0.257088 -0.591966 Vib (Bot) 27 0.519152D+00 -0.284705 -0.655559 Vib (Bot) 28 0.472135D+00 -0.325933 -0.750489 Vib (Bot) 29 0.451622D+00 -0.345225 -0.794910 Vib (Bot) 30 0.434642D+00 -0.361868 -0.833232 Vib (Bot) 31 0.432143D+00 -0.364373 -0.838999 Vib (Bot) 32 0.391957D+00 -0.406761 -0.936602 Vib (Bot) 33 0.363372D+00 -0.439649 -1.012329 Vib (Bot) 34 0.346856D+00 -0.459851 -1.058846 Vib (Bot) 35 0.313113D+00 -0.504299 -1.161191 Vib (Bot) 36 0.304462D+00 -0.516467 -1.189210 Vib (Bot) 37 0.295815D+00 -0.528980 -1.218021 Vib (Bot) 38 0.271887D+00 -0.565612 -1.302370 Vib (Bot) 39 0.266371D+00 -0.574513 -1.322864 Vib (Bot) 40 0.264858D+00 -0.576988 -1.328563 Vib (Bot) 41 0.263068D+00 -0.579933 -1.335344 Vib (Bot) 42 0.244015D+00 -0.612583 -1.410525 Vib (Bot) 43 0.240776D+00 -0.618388 -1.423890 Vib (V=0) 0.889288D+12 11.949043 27.513687 Vib (V=0) 1 0.184718D+02 1.266509 2.916244 Vib (V=0) 2 0.123568D+02 1.091907 2.514208 Vib (V=0) 3 0.959965D+01 0.982255 2.261726 Vib (V=0) 4 0.627884D+01 0.797880 1.837186 Vib (V=0) 5 0.567528D+01 0.753987 1.736120 Vib (V=0) 6 0.473802D+01 0.675597 1.555619 Vib (V=0) 7 0.429215D+01 0.632675 1.456788 Vib (V=0) 8 0.358431D+01 0.554405 1.276566 Vib (V=0) 9 0.342721D+01 0.534940 1.231746 Vib (V=0) 10 0.272814D+01 0.435866 1.003619 Vib (V=0) 11 0.229636D+01 0.361040 0.831324 Vib (V=0) 12 0.205974D+01 0.313813 0.722580 Vib (V=0) 13 0.200355D+01 0.301799 0.694918 Vib (V=0) 14 0.185667D+01 0.268735 0.618785 Vib (V=0) 15 0.170374D+01 0.231402 0.532824 Vib (V=0) 16 0.162865D+01 0.211829 0.487754 Vib (V=0) 17 0.155817D+01 0.192616 0.443514 Vib (V=0) 18 0.151360D+01 0.180012 0.414493 Vib (V=0) 19 0.147010D+01 0.167346 0.385327 Vib (V=0) 20 0.146939D+01 0.167138 0.384850 Vib (V=0) 21 0.136134D+01 0.133968 0.308472 Vib (V=0) 22 0.134548D+01 0.128877 0.296749 Vib (V=0) 23 0.134210D+01 0.127785 0.294237 Vib (V=0) 24 0.131457D+01 0.118783 0.273508 Vib (V=0) 25 0.127954D+01 0.107054 0.246500 Vib (V=0) 26 0.124570D+01 0.095415 0.219700 Vib (V=0) 27 0.122078D+01 0.086636 0.199487 Vib (V=0) 28 0.118769D+01 0.074702 0.172007 Vib (V=0) 29 0.117377D+01 0.069582 0.160218 Vib (V=0) 30 0.116251D+01 0.065395 0.150578 Vib (V=0) 31 0.116087D+01 0.064783 0.149169 Vib (V=0) 32 0.113532D+01 0.055118 0.126914 Vib (V=0) 33 0.111809D+01 0.048478 0.111625 Vib (V=0) 34 0.110853D+01 0.044748 0.103035 Vib (V=0) 35 0.108995D+01 0.037406 0.086131 Vib (V=0) 36 0.108540D+01 0.035591 0.081952 Vib (V=0) 37 0.108095D+01 0.033807 0.077843 Vib (V=0) 38 0.106914D+01 0.029035 0.066856 Vib (V=0) 39 0.106653D+01 0.027972 0.064408 Vib (V=0) 40 0.106582D+01 0.027683 0.063742 Vib (V=0) 41 0.106498D+01 0.027342 0.062958 Vib (V=0) 42 0.105637D+01 0.023815 0.054835 Vib (V=0) 43 0.105495D+01 0.023233 0.053496 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.359206D+09 8.555343 19.699406 Rotational 0.276880D+08 7.442292 17.136510 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000010486 -0.000001494 0.000011306 2 9 -0.000000630 -0.000003059 0.000004772 3 9 0.000001957 0.000000813 -0.000000293 4 8 -0.000013010 0.000012262 0.000006200 5 7 -0.000005875 0.000010192 -0.000010348 6 7 -0.000008385 0.000006514 -0.000000054 7 7 0.000002187 0.000004442 0.000006883 8 7 -0.000011207 -0.000003029 0.000006025 9 7 0.000013745 -0.000009519 -0.000002962 10 6 -0.000001589 -0.000000455 -0.000010266 11 6 0.000004048 -0.000000360 0.000008723 12 6 -0.000004659 -0.000005902 -0.000004705 13 6 0.000003481 -0.000003750 0.000026577 14 6 -0.000001649 0.000003688 0.000008329 15 6 -0.000003021 -0.000001142 -0.000023438 16 6 0.000007940 0.000004918 -0.000018835 17 6 -0.000004819 0.000001353 -0.000006511 18 6 0.000017553 0.000001050 0.000006835 19 6 -0.000008339 0.000000335 -0.000009389 20 6 0.000011136 0.000003604 -0.000004185 21 6 0.000002490 -0.000004594 0.000016937 22 6 -0.000007911 -0.000002344 -0.000007974 23 6 -0.000009317 -0.000007925 0.000015126 24 6 -0.000008514 -0.000002992 -0.000000957 25 6 0.000015871 -0.000008564 -0.000018623 26 6 -0.000006837 0.000002173 0.000002579 27 6 0.000002371 -0.000005401 0.000012637 28 6 0.000008776 0.000002317 -0.000008052 29 6 0.000000695 0.000003501 -0.000011909 30 6 0.000006356 -0.000013210 0.000009788 31 6 -0.000019501 0.000025052 -0.000001671 32 1 -0.000000154 -0.000000102 -0.000001867 33 1 -0.000000765 0.000003702 0.000000690 34 1 0.000003012 -0.000001220 -0.000000604 35 1 0.000000474 -0.000002126 -0.000002359 36 1 -0.000000881 -0.000000781 -0.000001315 37 1 0.000002290 -0.000001262 -0.000001510 38 1 0.000007162 -0.000005711 0.000003584 39 1 -0.000004906 -0.000000614 -0.000002243 40 1 0.000001650 -0.000000563 0.000001625 41 1 0.000001153 0.000000254 0.000000376 42 1 0.000001905 -0.000002658 0.000002105 43 1 -0.000002465 -0.000002057 0.000000941 44 1 -0.000001050 0.000000103 0.000000488 45 1 0.000001682 0.000002869 -0.000001278 46 1 -0.000000485 0.000002427 -0.000002566 47 1 -0.000002752 -0.000000052 -0.000001167 48 1 0.000000299 -0.000000684 0.000002554 ------------------------------------------------------------------- Cartesian Forces: Max 0.000026577 RMS 0.000007485 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000022757 RMS 0.000004222 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 --- 0.00085 0.00230 0.00288 0.00309 0.00509 Eigenvalues --- 0.00534 0.00872 0.00982 0.01429 0.01475 Eigenvalues --- 0.01532 0.01664 0.01733 0.01740 0.01787 Eigenvalues --- 0.01823 0.01930 0.02165 0.02277 0.02299 Eigenvalues --- 0.02341 0.02351 0.02389 0.02460 0.02482 Eigenvalues --- 0.02626 0.02752 0.02868 0.02877 0.03366 Eigenvalues --- 0.03666 0.03708 0.03756 0.04172 0.04359 Eigenvalues --- 0.04488 0.04567 0.04712 0.04860 0.05185 Eigenvalues --- 0.05360 0.05792 0.06111 0.06466 0.07229 Eigenvalues --- 0.07459 0.08216 0.08228 0.08274 0.09422 Eigenvalues --- 0.10028 0.10686 0.10935 0.11233 0.11588 Eigenvalues --- 0.11704 0.11818 0.11913 0.12065 0.12357 Eigenvalues --- 0.12679 0.13356 0.14038 0.14706 0.15853 Eigenvalues --- 0.16171 0.17170 0.17327 0.17614 0.17760 Eigenvalues --- 0.18074 0.18241 0.18596 0.19248 0.19371 Eigenvalues --- 0.19535 0.19811 0.20358 0.20531 0.20689 Eigenvalues --- 0.21717 0.22429 0.22663 0.23017 0.23997 Eigenvalues --- 0.25314 0.25835 0.26114 0.26398 0.27837 Eigenvalues --- 0.28177 0.29098 0.29188 0.30424 0.31075 Eigenvalues --- 0.32973 0.33599 0.33643 0.33816 0.34077 Eigenvalues --- 0.34176 0.34788 0.34875 0.35196 0.35642 Eigenvalues --- 0.35901 0.36037 0.36175 0.36228 0.36359 Eigenvalues --- 0.36738 0.36845 0.36961 0.37098 0.37208 Eigenvalues --- 0.37330 0.37572 0.38611 0.40243 0.41482 Eigenvalues --- 0.41489 0.42383 0.42764 0.43880 0.45178 Eigenvalues --- 0.45193 0.45936 0.46198 0.47117 0.47507 Eigenvalues --- 0.48143 0.48701 0.50654 0.51581 0.51858 Eigenvalues --- 0.56143 0.59598 1.21482 Angle between quadratic step and forces= 79.40 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00262712 RMS(Int)= 0.00000316 Iteration 2 RMS(Cart)= 0.00000542 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33463 0.00001 0.00000 0.00007 0.00007 3.33470 R2 3.25655 -0.00001 0.00000 -0.00006 -0.00006 3.25649 R3 2.58187 0.00000 0.00000 0.00003 0.00003 2.58190 R4 2.55892 -0.00000 0.00000 -0.00001 -0.00001 2.55891 R5 2.67700 -0.00001 0.00000 -0.00004 -0.00004 2.67696 R6 1.84129 -0.00001 0.00000 -0.00002 -0.00002 1.84127 R7 2.57116 -0.00000 0.00000 -0.00002 -0.00002 2.57114 R8 2.75672 -0.00000 0.00000 -0.00001 -0.00001 2.75671 R9 2.54531 -0.00000 0.00000 -0.00000 -0.00000 2.54531 R10 2.44877 0.00000 0.00000 -0.00003 -0.00003 2.44874 R11 2.61235 0.00001 0.00000 0.00005 0.00005 2.61241 R12 2.50261 -0.00001 0.00000 -0.00002 -0.00002 2.50259 R13 2.50261 0.00000 0.00000 0.00001 0.00001 2.50262 R14 2.56518 0.00002 0.00000 0.00005 0.00005 2.56523 R15 2.18540 0.00001 0.00000 0.00001 0.00001 2.18541 R16 2.97271 0.00000 0.00000 -0.00000 -0.00000 2.97271 R17 2.93634 -0.00001 0.00000 -0.00001 -0.00001 2.93633 R18 2.91743 0.00000 0.00000 -0.00000 -0.00000 2.91743 R19 2.90837 -0.00000 0.00000 -0.00000 -0.00000 2.90837 R20 2.85696 -0.00000 0.00000 -0.00002 -0.00002 2.85693 R21 2.06305 -0.00000 0.00000 -0.00001 -0.00001 2.06305 R22 2.06055 0.00000 0.00000 -0.00000 -0.00000 2.06055 R23 2.05570 -0.00000 0.00000 -0.00000 -0.00000 2.05570 R24 2.63659 -0.00001 0.00000 -0.00004 -0.00004 2.63654 R25 2.64394 0.00001 0.00000 0.00004 0.00004 2.64398 R26 2.05785 0.00000 0.00000 0.00001 0.00001 2.05786 R27 2.06257 0.00000 0.00000 0.00001 0.00001 2.06258 R28 2.06363 0.00000 0.00000 0.00001 0.00001 2.06364 R29 2.61716 0.00001 0.00000 0.00003 0.00003 2.61719 R30 2.63193 -0.00001 0.00000 -0.00002 -0.00002 2.63190 R31 2.04350 -0.00000 0.00000 -0.00000 -0.00000 2.04350 R32 2.59398 -0.00000 0.00000 0.00000 0.00000 2.59398 R33 2.78582 -0.00000 0.00000 -0.00001 -0.00001 2.78582 R34 2.61748 -0.00001 0.00000 -0.00003 -0.00003 2.61745 R35 2.04414 0.00000 0.00000 0.00000 0.00000 2.04414 R36 2.61561 0.00001 0.00000 0.00003 0.00003 2.61565 R37 2.04515 -0.00000 0.00000 -0.00000 -0.00000 2.04515 R38 2.03908 0.00000 0.00000 0.00000 0.00000 2.03908 R39 2.03734 -0.00000 0.00000 -0.00001 -0.00001 2.03733 R40 2.65483 0.00000 0.00000 0.00002 0.00002 2.65486 R41 2.65339 -0.00000 0.00000 -0.00000 -0.00000 2.65339 R42 2.03935 0.00000 0.00000 -0.00000 -0.00000 2.03935 R43 2.61876 0.00001 0.00000 0.00001 0.00001 2.61877 R44 2.04635 -0.00000 0.00000 -0.00001 -0.00001 2.04635 R45 2.62177 0.00000 0.00000 0.00001 0.00001 2.62178 R46 2.04404 0.00000 0.00000 -0.00000 -0.00000 2.04404 R47 2.65305 -0.00000 0.00000 -0.00001 -0.00001 2.65305 R48 2.04626 -0.00000 0.00000 -0.00001 -0.00001 2.04625 R49 2.65007 0.00000 0.00000 -0.00001 -0.00001 2.65007 R50 2.04647 -0.00000 0.00000 -0.00001 -0.00001 2.04646 R51 2.70037 0.00000 0.00000 -0.00001 -0.00001 2.70037 A1 1.55737 0.00000 0.00000 -0.00001 -0.00001 1.55735 A2 1.89138 0.00000 0.00000 0.00007 0.00007 1.89145 A3 2.10436 -0.00001 0.00000 -0.00005 -0.00005 2.10431 A4 1.90472 0.00001 0.00000 0.00003 0.00003 1.90475 A5 2.27410 -0.00000 0.00000 0.00002 0.00002 2.27412 A6 1.96728 0.00000 0.00000 0.00003 0.00003 1.96731 A7 1.79677 -0.00000 0.00000 0.00001 0.00001 1.79678 A8 1.79769 0.00000 0.00000 0.00000 0.00000 1.79769 A9 1.87066 0.00000 0.00000 0.00005 0.00005 1.87071 A10 1.90284 -0.00001 0.00000 0.00003 0.00003 1.90287 A11 1.92630 0.00000 0.00000 -0.00002 -0.00002 1.92628 A12 1.92224 0.00000 0.00000 -0.00005 -0.00005 1.92219 A13 1.90620 0.00000 0.00000 0.00003 0.00003 1.90623 A14 1.93457 0.00000 0.00000 -0.00002 -0.00002 1.93454 A15 1.94742 0.00000 0.00000 0.00001 0.00001 1.94744 A16 1.98075 0.00000 0.00000 0.00003 0.00003 1.98078 A17 1.85422 -0.00000 0.00000 0.00000 0.00000 1.85422 A18 1.92092 -0.00000 0.00000 0.00000 0.00000 1.92092 A19 1.89146 -0.00000 0.00000 -0.00004 -0.00004 1.89142 A20 1.86390 0.00000 0.00000 -0.00001 -0.00001 1.86388 A21 1.96143 -0.00001 0.00000 -0.00001 -0.00001 1.96142 A22 1.88750 -0.00000 0.00000 -0.00004 -0.00004 1.88745 A23 1.87249 0.00001 0.00000 0.00005 0.00005 1.87254 A24 1.89388 0.00001 0.00000 0.00004 0.00004 1.89392 A25 1.94425 0.00000 0.00000 -0.00002 -0.00002 1.94423 A26 1.90285 -0.00000 0.00000 -0.00001 -0.00001 1.90284 A27 2.15279 0.00001 0.00000 0.00007 0.00007 2.15286 A28 2.10794 -0.00001 0.00000 -0.00003 -0.00003 2.10791 A29 2.02239 -0.00001 0.00000 -0.00004 -0.00004 2.02236 A30 1.92998 0.00000 0.00000 0.00003 0.00003 1.93001 A31 1.93299 0.00000 0.00000 0.00000 0.00000 1.93299 A32 1.91497 0.00000 0.00000 0.00002 0.00002 1.91498 A33 1.90036 -0.00000 0.00000 -0.00002 -0.00002 1.90034 A34 1.89578 -0.00000 0.00000 -0.00002 -0.00002 1.89576 A35 1.88887 -0.00000 0.00000 -0.00001 -0.00001 1.88887 A36 1.97686 -0.00000 0.00000 -0.00002 -0.00002 1.97684 A37 2.10236 -0.00001 0.00000 -0.00010 -0.00010 2.10226 A38 2.20338 0.00001 0.00000 0.00012 0.00012 2.20350 A39 2.08469 0.00000 0.00000 0.00000 0.00000 2.08469 A40 2.03258 -0.00001 0.00000 -0.00004 -0.00004 2.03254 A41 2.16591 0.00001 0.00000 0.00004 0.00004 2.16595 A42 2.13566 0.00000 0.00000 0.00001 0.00001 2.13567 A43 2.06136 0.00000 0.00000 0.00002 0.00002 2.06139 A44 2.08612 -0.00001 0.00000 -0.00003 -0.00003 2.08609 A45 1.99616 -0.00000 0.00000 -0.00006 -0.00006 1.99610 A46 2.08009 0.00000 0.00000 -0.00002 -0.00002 2.08007 A47 2.20692 0.00000 0.00000 0.00009 0.00009 2.20701 A48 2.04369 0.00000 0.00000 0.00000 0.00000 2.04370 A49 2.11364 -0.00000 0.00000 -0.00004 -0.00004 2.11360 A50 2.12585 0.00000 0.00000 0.00003 0.00003 2.12589 A51 2.06549 0.00000 0.00000 0.00002 0.00002 2.06551 A52 2.11971 -0.00000 0.00000 -0.00002 -0.00002 2.11969 A53 2.09798 0.00000 0.00000 0.00000 0.00000 2.09799 A54 1.92728 -0.00001 0.00000 -0.00002 -0.00002 1.92725 A55 2.14721 0.00000 0.00000 -0.00001 -0.00001 2.14720 A56 2.20868 0.00001 0.00000 0.00004 0.00004 2.20872 A57 1.92706 0.00000 0.00000 0.00006 0.00006 1.92712 A58 2.10297 -0.00001 0.00000 -0.00010 -0.00010 2.10287 A59 2.25315 0.00000 0.00000 0.00004 0.00004 2.25319 A60 2.06643 0.00000 0.00000 0.00003 0.00003 2.06646 A61 2.08354 0.00000 0.00000 -0.00000 -0.00000 2.08354 A62 2.13322 -0.00000 0.00000 -0.00003 -0.00003 2.13319 A63 2.12324 0.00000 0.00000 0.00007 0.00007 2.12331 A64 2.09175 -0.00000 0.00000 -0.00001 -0.00001 2.09174 A65 2.06820 -0.00000 0.00000 -0.00006 -0.00006 2.06814 A66 1.99830 -0.00000 0.00000 -0.00001 -0.00001 1.99829 A67 2.12640 0.00000 0.00000 0.00002 0.00002 2.12642 A68 2.15848 0.00000 0.00000 -0.00001 -0.00001 2.15847 A69 2.11225 0.00000 0.00000 0.00002 0.00002 2.11228 A70 2.10044 0.00000 0.00000 0.00008 0.00008 2.10052 A71 2.07046 -0.00000 0.00000 -0.00010 -0.00010 2.07036 A72 2.11070 0.00001 0.00000 0.00005 0.00005 2.11075 A73 2.07672 -0.00000 0.00000 -0.00001 -0.00001 2.07671 A74 2.09576 -0.00000 0.00000 -0.00004 -0.00004 2.09573 A75 2.09350 0.00000 0.00000 0.00002 0.00002 2.09352 A76 2.09848 -0.00000 0.00000 -0.00003 -0.00003 2.09845 A77 2.09119 0.00000 0.00000 0.00001 0.00001 2.09121 A78 2.09471 -0.00000 0.00000 -0.00000 -0.00000 2.09471 A79 2.09772 0.00000 0.00000 -0.00000 -0.00000 2.09772 A80 2.09076 0.00000 0.00000 0.00001 0.00001 2.09076 A81 2.08699 -0.00000 0.00000 -0.00002 -0.00002 2.08697 A82 2.09674 0.00000 0.00000 0.00002 0.00002 2.09676 A83 2.09946 -0.00000 0.00000 0.00000 0.00000 2.09946 A84 3.14064 -0.00001 0.00000 -0.00016 -0.00016 3.14048 A85 3.14073 0.00002 0.00000 0.00037 0.00037 3.14110 D1 0.00890 -0.00000 0.00000 -0.00003 -0.00003 0.00887 D2 3.11612 0.00000 0.00000 0.00003 0.00003 3.11615 D3 -0.00627 0.00000 0.00000 0.00010 0.00010 -0.00617 D4 3.13224 0.00000 0.00000 0.00047 0.00047 3.13271 D5 -2.75946 0.00001 0.00000 0.00074 0.00074 -2.75872 D6 -0.67913 0.00000 0.00000 0.00072 0.00072 -0.67841 D7 1.44965 0.00000 0.00000 0.00069 0.00069 1.45034 D8 3.13941 -0.00000 0.00000 -0.00022 -0.00022 3.13919 D9 -0.00221 -0.00000 0.00000 -0.00006 -0.00006 -0.00226 D10 -1.01319 0.00000 0.00000 -0.00024 -0.00024 -1.01344 D11 1.07692 -0.00000 0.00000 -0.00024 -0.00024 1.07668 D12 3.12713 0.00000 0.00000 -0.00024 -0.00024 3.12689 D13 2.12843 0.00000 0.00000 -0.00045 -0.00045 2.12798 D14 -2.06464 -0.00000 0.00000 -0.00044 -0.00044 -2.06508 D15 -0.01443 0.00000 0.00000 -0.00045 -0.00045 -0.01487 D16 -0.00147 0.00001 0.00000 0.00006 0.00006 -0.00141 D17 -3.13786 0.00000 0.00000 0.00004 0.00004 -3.13782 D18 3.14009 0.00001 0.00000 0.00025 0.00025 3.14034 D19 0.00371 0.00000 0.00000 0.00023 0.00023 0.00393 D20 -0.00892 0.00000 0.00000 -0.00005 -0.00005 -0.00897 D21 -3.11378 0.00000 0.00000 -0.00011 -0.00011 -3.11388 D22 0.00401 -0.00000 0.00000 0.00013 0.00013 0.00414 D23 -3.13444 -0.00000 0.00000 -0.00012 -0.00012 -3.13456 D24 0.00525 0.00000 0.00000 0.00003 0.00003 0.00529 D25 -3.14022 0.00000 0.00000 0.00001 0.00001 -3.14021 D26 0.00436 -0.00000 0.00000 -0.00004 -0.00004 0.00432 D27 3.14052 0.00000 0.00000 -0.00002 -0.00002 3.14050 D28 -0.00614 0.00000 0.00000 0.00000 0.00000 -0.00613 D29 3.13942 0.00000 0.00000 0.00002 0.00002 3.13945 D30 -0.90141 -0.00000 0.00000 0.00003 0.00003 -0.90138 D31 1.28086 -0.00000 0.00000 0.00006 0.00006 1.28092 D32 -2.95950 -0.00000 0.00000 0.00007 0.00007 -2.95944 D33 -2.96920 0.00000 0.00000 -0.00000 -0.00000 -2.96921 D34 -0.78694 0.00000 0.00000 0.00003 0.00003 -0.78690 D35 1.25589 0.00000 0.00000 0.00004 0.00004 1.25592 D36 1.18560 -0.00000 0.00000 0.00004 0.00004 1.18564 D37 -2.91532 -0.00000 0.00000 0.00008 0.00008 -2.91524 D38 -0.87249 0.00000 0.00000 0.00008 0.00008 -0.87241 D39 1.14844 -0.00000 0.00000 -0.00022 -0.00022 1.14822 D40 -0.93796 0.00000 0.00000 -0.00018 -0.00018 -0.93814 D41 -3.03284 -0.00000 0.00000 -0.00018 -0.00018 -3.03302 D42 -3.08682 -0.00000 0.00000 -0.00017 -0.00017 -3.08699 D43 1.10997 0.00000 0.00000 -0.00014 -0.00014 1.10983 D44 -0.98491 -0.00000 0.00000 -0.00014 -0.00014 -0.98504 D45 -0.97534 -0.00000 0.00000 -0.00019 -0.00019 -0.97553 D46 -3.06174 0.00000 0.00000 -0.00015 -0.00015 -3.06189 D47 1.12657 0.00000 0.00000 -0.00015 -0.00015 1.12642 D48 -3.09431 0.00000 0.00000 -0.00015 -0.00015 -3.09446 D49 0.05994 0.00000 0.00000 -0.00019 -0.00019 0.05975 D50 1.13658 -0.00000 0.00000 -0.00021 -0.00021 1.13637 D51 -1.99236 -0.00000 0.00000 -0.00025 -0.00025 -1.99260 D52 -0.98435 -0.00000 0.00000 -0.00015 -0.00015 -0.98450 D53 2.16990 -0.00000 0.00000 -0.00018 -0.00018 2.16971 D54 1.12789 0.00000 0.00000 -0.00011 -0.00011 1.12779 D55 -0.98035 -0.00000 0.00000 -0.00010 -0.00010 -0.98045 D56 -3.06449 -0.00000 0.00000 -0.00010 -0.00010 -3.06459 D57 -1.08731 -0.00000 0.00000 -0.00016 -0.00016 -1.08746 D58 3.08764 -0.00000 0.00000 -0.00015 -0.00015 3.08749 D59 1.00350 -0.00000 0.00000 -0.00016 -0.00016 1.00335 D60 -3.11971 0.00000 0.00000 -0.00012 -0.00012 -3.11983 D61 1.05524 -0.00000 0.00000 -0.00011 -0.00011 1.05512 D62 -1.02890 -0.00000 0.00000 -0.00012 -0.00012 -1.02902 D63 1.92183 0.00000 0.00000 0.00078 0.00078 1.92261 D64 -1.25892 0.00000 0.00000 0.00084 0.00084 -1.25808 D65 -2.16493 0.00000 0.00000 0.00082 0.00082 -2.16411 D66 0.93751 0.00000 0.00000 0.00089 0.00089 0.93839 D67 -0.11534 0.00000 0.00000 0.00077 0.00077 -0.11457 D68 2.98710 0.00000 0.00000 0.00083 0.00083 2.98793 D69 0.00968 -0.00000 0.00000 -0.00002 -0.00002 0.00967 D70 -3.13316 -0.00000 0.00000 -0.00004 -0.00004 -3.13320 D71 3.13919 -0.00000 0.00000 0.00002 0.00002 3.13921 D72 -0.00366 -0.00000 0.00000 0.00000 0.00000 -0.00365 D73 3.13316 0.00000 0.00000 0.00003 0.00003 3.13319 D74 0.00109 0.00000 0.00000 0.00002 0.00002 0.00111 D75 0.00332 0.00000 0.00000 -0.00001 -0.00001 0.00331 D76 -3.12875 0.00000 0.00000 -0.00001 -0.00001 -3.12877 D77 -3.14105 0.00000 0.00000 -0.00001 -0.00001 -3.14106 D78 0.00127 0.00000 0.00000 -0.00000 -0.00000 0.00127 D79 0.00176 0.00000 0.00000 0.00001 0.00001 0.00177 D80 -3.13910 0.00000 0.00000 0.00001 0.00001 -3.13909 D81 -0.00120 -0.00000 0.00000 0.00001 0.00001 -0.00119 D82 -3.14084 -0.00000 0.00000 -0.00000 -0.00000 -3.14084 D83 3.13075 -0.00000 0.00000 0.00001 0.00001 3.13076 D84 -0.00889 -0.00000 0.00000 0.00000 0.00000 -0.00889 D85 0.00284 0.00000 0.00000 -0.00015 -0.00015 0.00269 D86 -3.13533 -0.00000 0.00000 -0.00056 -0.00056 -3.13589 D87 3.14101 0.00000 0.00000 0.00013 0.00013 3.14114 D88 0.00284 -0.00000 0.00000 -0.00029 -0.00029 0.00255 D89 -3.02782 -0.00000 0.00000 -0.00496 -0.00496 -3.03277 D90 0.11483 -0.00000 0.00000 -0.00496 -0.00496 0.10987 D91 0.11734 -0.00000 0.00000 -0.00524 -0.00524 0.11210 D92 -3.02320 -0.00000 0.00000 -0.00524 -0.00524 -3.02844 D93 -3.14154 0.00000 0.00000 0.00001 0.00001 -3.14153 D94 0.00065 -0.00000 0.00000 -0.00001 -0.00001 0.00063 D95 -0.00069 0.00000 0.00000 0.00000 0.00000 -0.00068 D96 3.14150 -0.00000 0.00000 -0.00002 -0.00002 3.14149 D97 3.14129 -0.00000 0.00000 -0.00001 -0.00001 3.14128 D98 -0.00090 0.00000 0.00000 0.00001 0.00001 -0.00090 D99 -0.00223 -0.00000 0.00000 -0.00001 -0.00001 -0.00224 D100 3.13876 0.00000 0.00000 0.00001 0.00001 3.13878 D101 -3.13580 -0.00000 0.00000 -0.00029 -0.00029 -3.13609 D102 0.01379 -0.00000 0.00000 -0.00059 -0.00059 0.01320 D103 0.00476 -0.00000 0.00000 -0.00029 -0.00029 0.00447 D104 -3.12884 -0.00000 0.00000 -0.00059 -0.00059 -3.12943 D105 3.13663 0.00000 0.00000 0.00026 0.00026 3.13689 D106 -0.00391 0.00000 0.00000 0.00026 0.00026 -0.00365 D107 -0.00394 0.00000 0.00000 0.00025 0.00025 -0.00369 D108 3.13871 0.00000 0.00000 0.00026 0.00026 3.13896 D109 -0.00245 0.00000 0.00000 0.00014 0.00014 -0.00231 D110 -3.13991 -0.00000 0.00000 -0.00004 -0.00004 -3.13996 D111 3.13128 0.00000 0.00000 0.00043 0.00043 3.13171 D112 -0.00618 0.00000 0.00000 0.00025 0.00025 -0.00593 D113 0.00084 -0.00000 0.00000 -0.00007 -0.00007 0.00077 D114 -3.13988 -0.00000 0.00000 -0.00008 -0.00008 -3.13996 D115 3.14137 -0.00000 0.00000 -0.00007 -0.00007 3.14130 D116 0.00065 -0.00000 0.00000 -0.00008 -0.00008 0.00057 D117 -0.00075 -0.00000 0.00000 0.00005 0.00005 -0.00070 D118 -3.14143 -0.00000 0.00000 -0.00005 -0.00005 -3.14148 D119 3.13673 0.00000 0.00000 0.00024 0.00024 3.13697 D120 -0.00395 -0.00000 0.00000 0.00013 0.00013 -0.00382 D121 0.00155 0.00000 0.00000 -0.00009 -0.00009 0.00146 D122 -3.14096 0.00000 0.00000 0.00001 0.00001 -3.14094 D123 -3.14092 0.00000 0.00000 -0.00008 -0.00008 -3.14100 D124 -0.00024 0.00000 0.00000 0.00002 0.00002 -0.00021 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.017490 0.001800 NO RMS Displacement 0.002627 0.001200 NO Predicted change in Energy=-6.685440D-08 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,15) 1.7646 -DE/DX = 0.0 ! ! R2 R(1,22) 1.7233 -DE/DX = 0.0 ! ! R3 R(2,16) 1.3663 -DE/DX = 0.0 ! ! R4 R(3,23) 1.3541 -DE/DX = 0.0 ! ! R5 R(4,10) 1.4166 -DE/DX = 0.0 ! ! R6 R(4,38) 0.9744 -DE/DX = 0.0 ! ! R7 R(5,7) 1.3606 -DE/DX = 0.0 ! ! R8 R(5,12) 1.4588 -DE/DX = 0.0 ! ! R9 R(5,21) 1.3469 -DE/DX = 0.0 ! ! R10 R(6,15) 1.2958 -DE/DX = 0.0 ! ! R11 R(6,18) 1.3824 -DE/DX = 0.0 ! ! R12 R(7,25) 1.3243 -DE/DX = 0.0 ! ! R13 R(8,21) 1.3243 -DE/DX = 0.0 ! ! R14 R(8,25) 1.3575 -DE/DX = 0.0 ! ! R15 R(9,31) 1.1565 -DE/DX = 0.0 ! ! R16 R(10,11) 1.5731 -DE/DX = 0.0 ! ! R17 R(10,12) 1.5538 -DE/DX = 0.0 ! ! R18 R(10,13) 1.5438 -DE/DX = 0.0 ! ! R19 R(11,14) 1.539 -DE/DX = 0.0 ! ! R20 R(11,15) 1.5118 -DE/DX = 0.0 ! ! R21 R(11,32) 1.0917 -DE/DX = 0.0 ! ! R22 R(12,33) 1.0904 -DE/DX = 0.0 ! ! R23 R(12,34) 1.0878 -DE/DX = 0.0 ! ! R24 R(13,16) 1.3952 -DE/DX = 0.0 ! ! R25 R(13,17) 1.3991 -DE/DX = 0.0 ! ! R26 R(14,35) 1.089 -DE/DX = 0.0 ! ! R27 R(14,36) 1.0915 -DE/DX = 0.0 ! ! R28 R(14,37) 1.092 -DE/DX = 0.0 ! ! R29 R(16,19) 1.385 -DE/DX = 0.0 ! ! R30 R(17,20) 1.3927 -DE/DX = 0.0 ! ! R31 R(17,39) 1.0814 -DE/DX = 0.0 ! ! R32 R(18,22) 1.3727 -DE/DX = 0.0 ! ! R33 R(18,24) 1.4742 -DE/DX = 0.0 ! ! R34 R(19,23) 1.3851 -DE/DX = 0.0 ! ! R35 R(19,40) 1.0817 -DE/DX = 0.0 ! ! R36 R(20,23) 1.3841 -DE/DX = 0.0 ! ! R37 R(20,41) 1.0822 -DE/DX = 0.0 ! ! R38 R(21,42) 1.079 -DE/DX = 0.0 ! ! R39 R(22,43) 1.0781 -DE/DX = 0.0 ! ! R40 R(24,26) 1.4049 -DE/DX = 0.0 ! ! R41 R(24,27) 1.4041 -DE/DX = 0.0 ! ! R42 R(25,44) 1.0792 -DE/DX = 0.0 ! ! R43 R(26,28) 1.3858 -DE/DX = 0.0 ! ! R44 R(26,45) 1.0829 -DE/DX = 0.0 ! ! R45 R(27,29) 1.3874 -DE/DX = 0.0 ! ! R46 R(27,46) 1.0817 -DE/DX = 0.0 ! ! R47 R(28,30) 1.4039 -DE/DX = 0.0 ! ! R48 R(28,47) 1.0828 -DE/DX = 0.0 ! ! R49 R(29,30) 1.4024 -DE/DX = 0.0 ! ! R50 R(29,48) 1.0829 -DE/DX = 0.0 ! ! R51 R(30,31) 1.429 -DE/DX = 0.0 ! ! A1 A(15,1,22) 89.2298 -DE/DX = 0.0 ! ! A2 A(10,4,38) 108.372 -DE/DX = 0.0 ! ! A3 A(7,5,12) 120.5683 -DE/DX = 0.0 ! ! A4 A(7,5,21) 109.1342 -DE/DX = 0.0 ! ! A5 A(12,5,21) 130.2975 -DE/DX = 0.0 ! ! A6 A(15,6,18) 112.7186 -DE/DX = 0.0 ! ! A7 A(5,7,25) 102.9477 -DE/DX = 0.0 ! ! A8 A(21,8,25) 103.0 -DE/DX = 0.0 ! ! A9 A(4,10,11) 107.1838 -DE/DX = 0.0 ! ! A10 A(4,10,12) 109.0264 -DE/DX = 0.0 ! ! A11 A(4,10,13) 110.3674 -DE/DX = 0.0 ! ! A12 A(11,10,12) 110.1333 -DE/DX = 0.0 ! ! A13 A(11,10,13) 109.2187 -DE/DX = 0.0 ! ! A14 A(12,10,13) 110.8411 -DE/DX = 0.0 ! ! A15 A(10,11,14) 111.5799 -DE/DX = 0.0 ! ! A16 A(10,11,15) 113.4905 -DE/DX = 0.0 ! ! A17 A(10,11,32) 106.2392 -DE/DX = 0.0 ! ! A18 A(14,11,15) 110.0605 -DE/DX = 0.0 ! ! A19 A(14,11,32) 108.3705 -DE/DX = 0.0 ! ! A20 A(15,11,32) 106.7927 -DE/DX = 0.0 ! ! A21 A(5,12,10) 112.381 -DE/DX = 0.0 ! ! A22 A(5,12,33) 108.1431 -DE/DX = 0.0 ! ! A23 A(5,12,34) 107.2885 -DE/DX = 0.0 ! ! A24 A(10,12,33) 108.5135 -DE/DX = 0.0 ! ! A25 A(10,12,34) 111.3961 -DE/DX = 0.0 ! ! A26 A(33,12,34) 109.0249 -DE/DX = 0.0 ! ! A27 A(10,13,16) 123.3495 -DE/DX = 0.0 ! ! A28 A(10,13,17) 120.7743 -DE/DX = 0.0 ! ! A29 A(16,13,17) 115.8725 -DE/DX = 0.0 ! ! A30 A(11,14,35) 110.5813 -DE/DX = 0.0 ! ! A31 A(11,14,36) 110.7524 -DE/DX = 0.0 ! ! A32 A(11,14,37) 109.7205 -DE/DX = 0.0 ! ! A33 A(35,14,36) 108.8814 -DE/DX = 0.0 ! ! A34 A(35,14,37) 108.6191 -DE/DX = 0.0 ! ! A35 A(36,14,37) 108.224 -DE/DX = 0.0 ! ! A36 A(1,15,6) 113.2647 -DE/DX = 0.0 ! ! A37 A(1,15,11) 120.4508 -DE/DX = 0.0 ! ! A38 A(6,15,11) 126.2514 -DE/DX = 0.0 ! ! A39 A(2,16,13) 119.444 -DE/DX = 0.0 ! ! A40 A(2,16,19) 116.4562 -DE/DX = 0.0 ! ! A41 A(13,16,19) 124.0998 -DE/DX = 0.0 ! ! A42 A(13,17,20) 122.3648 -DE/DX = 0.0 ! ! A43 A(13,17,39) 118.1089 -DE/DX = 0.0 ! ! A44 A(20,17,39) 119.5242 -DE/DX = 0.0 ! ! A45 A(6,18,22) 114.3681 -DE/DX = 0.0 ! ! A46 A(6,18,24) 119.1792 -DE/DX = 0.0 ! ! A47 A(22,18,24) 126.4524 -DE/DX = 0.0 ! ! A48 A(16,19,23) 117.0952 -DE/DX = 0.0 ! ! A49 A(16,19,40) 121.1006 -DE/DX = 0.0 ! ! A50 A(23,19,40) 121.8043 -DE/DX = 0.0 ! ! A51 A(17,20,23) 118.3449 -DE/DX = 0.0 ! ! A52 A(17,20,41) 121.4493 -DE/DX = 0.0 ! ! A53 A(23,20,41) 120.2057 -DE/DX = 0.0 ! ! A54 A(5,21,8) 110.4234 -DE/DX = 0.0 ! ! A55 A(5,21,42) 123.0254 -DE/DX = 0.0 ! ! A56 A(8,21,42) 126.5504 -DE/DX = 0.0 ! ! A57 A(1,22,18) 110.416 -DE/DX = 0.0 ! ! A58 A(1,22,43) 120.4854 -DE/DX = 0.0 ! ! A59 A(18,22,43) 129.0984 -DE/DX = 0.0 ! ! A60 A(3,23,19) 118.3996 -DE/DX = 0.0 ! ! A61 A(3,23,20) 119.3778 -DE/DX = 0.0 ! ! A62 A(19,23,20) 122.2226 -DE/DX = 0.0 ! ! A63 A(18,24,26) 121.6567 -DE/DX = 0.0 ! ! A64 A(18,24,27) 119.8478 -DE/DX = 0.0 ! ! A65 A(26,24,27) 118.4955 -DE/DX = 0.0 ! ! A66 A(7,25,8) 114.4936 -DE/DX = 0.0 ! ! A67 A(7,25,44) 121.8347 -DE/DX = 0.0 ! ! A68 A(8,25,44) 123.6713 -DE/DX = 0.0 ! ! A69 A(24,26,28) 121.0245 -DE/DX = 0.0 ! ! A70 A(24,26,45) 120.3512 -DE/DX = 0.0 ! ! A71 A(28,26,45) 118.6229 -DE/DX = 0.0 ! ! A72 A(24,27,29) 120.9372 -DE/DX = 0.0 ! ! A73 A(24,27,46) 118.9865 -DE/DX = 0.0 ! ! A74 A(29,27,46) 120.0762 -DE/DX = 0.0 ! ! A75 A(26,28,30) 119.9498 -DE/DX = 0.0 ! ! A76 A(26,28,47) 120.2324 -DE/DX = 0.0 ! ! A77 A(30,28,47) 119.8174 -DE/DX = 0.0 ! ! A78 A(27,29,30) 120.0178 -DE/DX = 0.0 ! ! A79 A(27,29,48) 120.1902 -DE/DX = 0.0 ! ! A80 A(30,29,48) 119.7919 -DE/DX = 0.0 ! ! A81 A(28,30,29) 119.5746 -DE/DX = 0.0 ! ! A82 A(28,30,31) 120.1353 -DE/DX = 0.0 ! ! A83 A(29,30,31) 120.29 -DE/DX = 0.0 ! ! A84 L(9,31,30,47,-1) 179.9363 -DE/DX = 0.0 ! ! A85 L(9,31,30,47,-2) 179.9717 -DE/DX = 0.0 ! ! D1 D(22,1,15,6) 0.5081 -DE/DX = 0.0 ! ! D2 D(22,1,15,11) 178.5423 -DE/DX = 0.0 ! ! D3 D(15,1,22,18) -0.3535 -DE/DX = 0.0 ! ! D4 D(15,1,22,43) 179.4913 -DE/DX = 0.0 ! ! D5 D(38,4,10,11) -158.0631 -DE/DX = 0.0 ! ! D6 D(38,4,10,12) -38.8703 -DE/DX = 0.0 ! ! D7 D(38,4,10,13) 83.0986 -DE/DX = 0.0 ! ! D8 D(12,5,7,25) 179.8625 -DE/DX = 0.0 ! ! D9 D(21,5,7,25) -0.1296 -DE/DX = 0.0 ! ! D10 D(7,5,12,10) -58.0658 -DE/DX = 0.0 ! ! D11 D(7,5,12,33) 61.6894 -DE/DX = 0.0 ! ! D12 D(7,5,12,34) 179.1575 -DE/DX = 0.0 ! ! D13 D(21,5,12,10) 121.9244 -DE/DX = 0.0 ! ! D14 D(21,5,12,33) -118.3204 -DE/DX = 0.0 ! ! D15 D(21,5,12,34) -0.8522 -DE/DX = 0.0 ! ! D16 D(7,5,21,8) -0.0805 -DE/DX = 0.0 ! ! D17 D(7,5,21,42) -179.7836 -DE/DX = 0.0 ! ! D18 D(12,5,21,8) 179.9284 -DE/DX = 0.0 ! ! D19 D(12,5,21,42) 0.2253 -DE/DX = 0.0 ! ! D20 D(18,6,15,1) -0.5139 -DE/DX = 0.0 ! ! D21 D(18,6,15,11) -178.4123 -DE/DX = 0.0 ! ! D22 D(15,6,18,22) 0.237 -DE/DX = 0.0 ! ! D23 D(15,6,18,24) -179.597 -DE/DX = 0.0 ! ! D24 D(5,7,25,8) 0.3028 -DE/DX = 0.0 ! ! D25 D(5,7,25,44) -179.9208 -DE/DX = 0.0 ! ! D26 D(25,8,21,5) 0.2475 -DE/DX = 0.0 ! ! D27 D(25,8,21,42) 179.9376 -DE/DX = 0.0 ! ! D28 D(21,8,25,7) -0.3513 -DE/DX = 0.0 ! ! D29 D(21,8,25,44) 179.877 -DE/DX = 0.0 ! ! D30 D(4,10,11,14) -51.6454 -DE/DX = 0.0 ! ! D31 D(4,10,11,15) 73.3913 -DE/DX = 0.0 ! ! D32 D(4,10,11,32) -169.5632 -DE/DX = 0.0 ! ! D33 D(12,10,11,14) -170.123 -DE/DX = 0.0 ! ! D34 D(12,10,11,15) -45.0863 -DE/DX = 0.0 ! ! D35 D(12,10,11,32) 71.9591 -DE/DX = 0.0 ! ! D36 D(13,10,11,14) 67.9324 -DE/DX = 0.0 ! ! D37 D(13,10,11,15) -167.0309 -DE/DX = 0.0 ! ! D38 D(13,10,11,32) -49.9854 -DE/DX = 0.0 ! ! D39 D(4,10,12,5) 65.7883 -DE/DX = 0.0 ! ! D40 D(4,10,12,33) -53.7513 -DE/DX = 0.0 ! ! D41 D(4,10,12,34) -173.779 -DE/DX = 0.0 ! ! D42 D(11,10,12,5) -176.8715 -DE/DX = 0.0 ! ! D43 D(11,10,12,33) 63.5889 -DE/DX = 0.0 ! ! D44 D(11,10,12,34) -56.4388 -DE/DX = 0.0 ! ! D45 D(13,10,12,5) -55.8937 -DE/DX = 0.0 ! ! D46 D(13,10,12,33) -175.4333 -DE/DX = 0.0 ! ! D47 D(13,10,12,34) 64.539 -DE/DX = 0.0 ! ! D48 D(4,10,13,16) -177.2995 -DE/DX = 0.0 ! ! D49 D(4,10,13,17) 3.4235 -DE/DX = 0.0 ! ! D50 D(11,10,13,16) 65.1093 -DE/DX = 0.0 ! ! D51 D(11,10,13,17) -114.1677 -DE/DX = 0.0 ! ! D52 D(12,10,13,16) -56.4076 -DE/DX = 0.0 ! ! D53 D(12,10,13,17) 124.3154 -DE/DX = 0.0 ! ! D54 D(10,11,14,35) 64.6174 -DE/DX = 0.0 ! ! D55 D(10,11,14,36) -56.1757 -DE/DX = 0.0 ! ! D56 D(10,11,14,37) -175.588 -DE/DX = 0.0 ! ! D57 D(15,11,14,35) -62.307 -DE/DX = 0.0 ! ! D58 D(15,11,14,36) 176.8999 -DE/DX = 0.0 ! ! D59 D(15,11,14,37) 57.4876 -DE/DX = 0.0 ! ! D60 D(32,11,14,35) -178.7529 -DE/DX = 0.0 ! ! D61 D(32,11,14,36) 60.4541 -DE/DX = 0.0 ! ! D62 D(32,11,14,37) -58.9583 -DE/DX = 0.0 ! ! D63 D(10,11,15,1) 110.1572 -DE/DX = 0.0 ! ! D64 D(10,11,15,6) -72.0824 -DE/DX = 0.0 ! ! D65 D(14,11,15,1) -123.9943 -DE/DX = 0.0 ! ! D66 D(14,11,15,6) 53.7661 -DE/DX = 0.0 ! ! D67 D(32,11,15,1) -6.5646 -DE/DX = 0.0 ! ! D68 D(32,11,15,6) 171.1958 -DE/DX = 0.0 ! ! D69 D(10,13,16,2) 0.5539 -DE/DX = 0.0 ! ! D70 D(10,13,16,19) -179.5191 -DE/DX = 0.0 ! ! D71 D(17,13,16,2) 179.8635 -DE/DX = 0.0 ! ! D72 D(17,13,16,19) -0.2094 -DE/DX = 0.0 ! ! D73 D(10,13,17,20) 179.5186 -DE/DX = 0.0 ! ! D74 D(10,13,17,39) 0.0637 -DE/DX = 0.0 ! ! D75 D(16,13,17,20) 0.1897 -DE/DX = 0.0 ! ! D76 D(16,13,17,39) -179.2652 -DE/DX = 0.0 ! ! D77 D(2,16,19,23) -179.9695 -DE/DX = 0.0 ! ! D78 D(2,16,19,40) 0.0726 -DE/DX = 0.0 ! ! D79 D(13,16,19,23) 0.1014 -DE/DX = 0.0 ! ! D80 D(13,16,19,40) -179.8564 -DE/DX = 0.0 ! ! D81 D(13,17,20,23) -0.0682 -DE/DX = 0.0 ! ! D82 D(13,17,20,41) -179.9568 -DE/DX = 0.0 ! ! D83 D(39,17,20,23) 179.3793 -DE/DX = 0.0 ! ! D84 D(39,17,20,41) -0.5093 -DE/DX = 0.0 ! ! D85 D(6,18,22,1) 0.1542 -DE/DX = 0.0 ! ! D86 D(6,18,22,43) -179.6735 -DE/DX = 0.0 ! ! D87 D(24,18,22,1) 179.974 -DE/DX = 0.0 ! ! D88 D(24,18,22,43) 0.1464 -DE/DX = 0.0 ! ! D89 D(6,18,24,26) -173.765 -DE/DX = 0.0 ! ! D90 D(6,18,24,27) 6.2951 -DE/DX = 0.0 ! ! D91 D(22,18,24,26) 6.4229 -DE/DX = 0.0 ! ! D92 D(22,18,24,27) -173.5169 -DE/DX = 0.0 ! ! D93 D(16,19,23,3) -179.9967 -DE/DX = 0.0 ! ! D94 D(16,19,23,20) 0.0363 -DE/DX = 0.0 ! ! D95 D(40,19,23,3) -0.0391 -DE/DX = 0.0 ! ! D96 D(40,19,23,20) 179.9939 -DE/DX = 0.0 ! ! D97 D(17,20,23,3) 179.9819 -DE/DX = 0.0 ! ! D98 D(17,20,23,19) -0.0515 -DE/DX = 0.0 ! ! D99 D(41,20,23,3) -0.1281 -DE/DX = 0.0 ! ! D100 D(41,20,23,19) 179.8386 -DE/DX = 0.0 ! ! D101 D(18,24,26,28) -179.6847 -DE/DX = 0.0 ! ! D102 D(18,24,26,45) 0.7563 -DE/DX = 0.0 ! ! D103 D(27,24,26,28) 0.2559 -DE/DX = 0.0 ! ! D104 D(27,24,26,45) -179.3031 -DE/DX = 0.0 ! ! D105 D(18,24,27,29) 179.7305 -DE/DX = 0.0 ! ! D106 D(18,24,27,46) -0.2091 -DE/DX = 0.0 ! ! D107 D(26,24,27,29) -0.2112 -DE/DX = 0.0 ! ! D108 D(26,24,27,46) 179.8492 -DE/DX = 0.0 ! ! D109 D(24,26,28,30) -0.1326 -DE/DX = 0.0 ! ! D110 D(24,26,28,47) -179.9064 -DE/DX = 0.0 ! ! D111 D(45,26,28,30) 179.4339 -DE/DX = 0.0 ! ! D112 D(45,26,28,47) -0.3399 -DE/DX = 0.0 ! ! D113 D(24,27,29,30) 0.0441 -DE/DX = 0.0 ! ! D114 D(24,27,29,48) -179.9062 -DE/DX = 0.0 ! ! D115 D(46,27,29,30) 179.983 -DE/DX = 0.0 ! ! D116 D(46,27,29,48) 0.0327 -DE/DX = 0.0 ! ! D117 D(26,28,30,29) -0.0399 -DE/DX = 0.0 ! ! D118 D(26,28,30,31) -179.9935 -DE/DX = 0.0 ! ! D119 D(47,28,30,29) 179.7349 -DE/DX = 0.0 ! ! D120 D(47,28,30,31) -0.2187 -DE/DX = 0.0 ! ! D121 D(27,29,30,28) 0.0837 -DE/DX = 0.0 ! ! D122 D(27,29,30,31) -179.9628 -DE/DX = 0.0 ! ! D123 D(48,29,30,28) -179.9658 -DE/DX = 0.0 ! ! D124 D(48,29,30,31) -0.0123 -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 0.290233D+01 0.737699D+01 0.246070D+02 x -0.188458D+01 -0.479012D+01 -0.159781D+02 y -0.126143D+01 -0.320623D+01 -0.106948D+02 z 0.181127D+01 0.460379D+01 0.153566D+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 0.379809D+03 0.562819D+02 0.626221D+02 aniso 0.234496D+03 0.347487D+02 0.386631D+02 xx 0.507734D+03 0.752383D+02 0.837140D+02 yx 0.376056D+02 0.557258D+01 0.620033D+01 yy 0.275031D+03 0.407554D+02 0.453465D+02 zx -0.332075D+02 -0.492084D+01 -0.547517D+01 zy -0.432794D+02 -0.641334D+01 -0.713581D+01 zz 0.356664D+03 0.528521D+02 0.588059D+02 ---------------------------------------------------------------------- Dipole orientation: 16 4.73411441 -1.00704329 3.51789764 9 -2.47056413 0.77886860 7.37604604 9 -11.16823525 -0.80664514 8.04281999 8 -3.00425536 -0.31099826 -0.65953089 7 -2.80493482 4.74155072 1.71798432 7 2.78820167 -2.02898146 -0.81063485 7 -3.97307474 4.93579464 -0.56424560 7 -5.14005842 8.15787329 1.97007839 7 9.88881137 -2.60506017 -13.34244853 6 -2.35710860 0.03550896 1.91485581 6 -0.45349613 -2.12926714 2.64082158 6 -1.07555696 2.65795050 2.23506849 6 -4.73267541 -0.17109804 3.59575321 6 -1.48571035 -4.74945641 1.91434144 6 2.15801369 -1.76534760 1.54092439 6 -4.69619524 0.19029644 6.20719896 6 -7.08378583 -0.77348109 2.54702582 6 5.33709671 -1.63175138 -1.22262583 6 -6.80476503 -0.00558994 7.74508649 6 -9.26266589 -0.99428808 4.00673742 6 -3.53259518 6.68221922 3.19546342 6 6.68914195 -1.05200385 0.91386478 6 -9.07441498 -0.60260000 6.58599623 6 6.34434904 -1.84700593 -3.81104672 6 -5.35437716 7.00745271 -0.31262990 6 8.94903103 -1.71637912 -4.30774228 6 4.68213528 -2.18928878 -5.85074184 6 9.86817451 -1.90884333 -6.75234019 6 5.58290699 -2.38595255 -8.30504491 6 8.18685454 -2.24537501 -8.77684023 6 9.12650948 -2.44512461 -11.30056123 1 -0.25161998 -2.05590451 4.69266170 1 0.49623043 2.78431968 0.90865612 1 -0.36239641 2.91588781 4.14576489 1 -1.67458168 -4.91158805 -0.12839706 1 -3.32773994 -5.07584677 2.78301219 1 -0.19187635 -6.21517437 2.57483067 1 -3.61091486 1.29445980 -1.32647716 1 -7.18584410 -1.09074255 0.53088561 1 -6.67241911 0.29802554 9.76221436 1 -11.06724202 -1.46294022 3.16618571 1 -2.85375849 6.94415075 5.10030030 1 8.67736285 -0.65137478 1.10684136 1 -6.53773262 7.70115621 -1.82173909 1 10.28307339 -1.47581397 -2.77476389 1 2.67401328 -2.29706847 -5.48478186 1 11.88087814 -1.80786413 -7.10730470 1 4.28016093 -2.64664653 -9.86161865 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.290233D+01 0.737699D+01 0.246070D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.290233D+01 0.737699D+01 0.246070D+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 0.379809D+03 0.562819D+02 0.626221D+02 aniso 0.234496D+03 0.347487D+02 0.386631D+02 xx 0.405172D+03 0.600403D+02 0.668038D+02 yx -0.966527D+01 -0.143225D+01 -0.159359D+01 yy 0.257700D+03 0.381872D+02 0.424890D+02 zx -0.710858D+02 -0.105338D+02 -0.117205D+02 zy 0.269412D+02 0.399227D+01 0.444200D+01 zz 0.476557D+03 0.706184D+02 0.785736D+02 ---------------------------------------------------------------------- 1\1\GINC-JACOL-X399-AORUS-GAMING-7\Freq\RB3LYP\6-311++G(d,p)\C22H17F2N 5O1S1\JACOL\24-Jun-2023\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check Ge nChk RB3LYP/6-311++G(d,p) Freq\\gaussian input\\0,1\S,0.738616016,-1.7 153456406,2.5568533339\F,-3.5740735788,-1.1050456808,1.7661260411\F,-7 .0650951441,-1.2000296795,-1.3669566524\O,-0.9218326069,0.2825151909,- 1.3216325973\N,-2.1252923872,2.08008175,0.6940771573\N,1.5575244082,-1 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