Entering Gaussian System, Link 0=g16 Input=Ravuconazole_Conformer3D_COMPOUND_CID_467825_B3LYP_6311Gdp_opt_dmso.com Output=Ravuconazole_Conformer3D_COMPOUND_CID_467825_B3LYP_6311Gdp_opt_dmso.log Initial command: /opt/g16/l1.exe "/tmp/Gau-127813.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= 127815. 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 22-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=dmso) -------------------------------------------------------------- 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=21,74=-5/1,2,3; 4//1; 5/5=2,38=5,53=21/2; 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=21,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=21/2; 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 : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ 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 = 0.02237 SCF Done: E(RB3LYP) = -1795.82521069 A.U. after 16 cycles NFock= 16 Conv=0.54D-08 -V/T= 2.0034 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.89687 -24.71122 -24.70808 -19.13503 -14.42206 Alpha occ. eigenvalues -- -14.36179 -14.32887 -14.32811 -14.32626 -10.28459 Alpha occ. eigenvalues -- -10.28091 -10.27281 -10.25713 -10.25479 -10.23922 Alpha occ. eigenvalues -- -10.23775 -10.23010 -10.22952 -10.22845 -10.21782 Alpha occ. eigenvalues -- -10.21517 -10.21122 -10.20787 -10.20616 -10.20551 Alpha occ. eigenvalues -- -10.20210 -10.20044 -10.19826 -10.19540 -10.19446 Alpha occ. eigenvalues -- -10.16847 -7.98299 -5.94558 -5.94196 -5.93939 Alpha occ. eigenvalues -- -1.24820 -1.24772 -1.10508 -1.05036 -0.98613 Alpha occ. eigenvalues -- -0.93139 -0.92915 -0.89286 -0.89016 -0.86665 Alpha occ. eigenvalues -- -0.83512 -0.81580 -0.81019 -0.78453 -0.77792 Alpha occ. eigenvalues -- -0.77557 -0.75734 -0.73928 -0.68487 -0.66911 Alpha occ. eigenvalues -- -0.65262 -0.65046 -0.65022 -0.63870 -0.62072 Alpha occ. eigenvalues -- -0.61459 -0.60005 -0.58251 -0.57209 -0.55941 Alpha occ. eigenvalues -- -0.55374 -0.54739 -0.53581 -0.52780 -0.51229 Alpha occ. eigenvalues -- -0.51004 -0.49908 -0.49192 -0.48817 -0.48458 Alpha occ. eigenvalues -- -0.47744 -0.47022 -0.46417 -0.46054 -0.45324 Alpha occ. eigenvalues -- -0.45116 -0.44775 -0.44550 -0.44187 -0.43726 Alpha occ. eigenvalues -- -0.42574 -0.41606 -0.41401 -0.40766 -0.40089 Alpha occ. eigenvalues -- -0.39260 -0.39035 -0.38401 -0.38198 -0.37863 Alpha occ. eigenvalues -- -0.37666 -0.37397 -0.37119 -0.36613 -0.36063 Alpha occ. eigenvalues -- -0.35242 -0.34122 -0.31866 -0.30930 -0.30715 Alpha occ. eigenvalues -- -0.30558 -0.29573 -0.28951 -0.28596 -0.28219 Alpha occ. eigenvalues -- -0.27812 -0.26608 -0.24053 Alpha virt. eigenvalues -- -0.07926 -0.04740 -0.03700 -0.03189 -0.02560 Alpha virt. eigenvalues -- -0.02413 -0.01084 -0.00928 -0.00032 0.00350 Alpha virt. eigenvalues -- 0.00742 0.00770 0.01159 0.01365 0.01439 Alpha virt. eigenvalues -- 0.01723 0.02254 0.02430 0.02555 0.02695 Alpha virt. eigenvalues -- 0.03274 0.03339 0.03973 0.04395 0.04572 Alpha virt. eigenvalues -- 0.04776 0.05016 0.05109 0.05395 0.05977 Alpha virt. eigenvalues -- 0.06398 0.06708 0.06799 0.07389 0.07515 Alpha virt. eigenvalues -- 0.07637 0.07770 0.08192 0.08539 0.08898 Alpha virt. eigenvalues -- 0.09190 0.09346 0.09522 0.09862 0.10447 Alpha virt. eigenvalues -- 0.10527 0.10569 0.10852 0.11189 0.11340 Alpha virt. eigenvalues -- 0.11537 0.11768 0.11856 0.12029 0.12245 Alpha virt. eigenvalues -- 0.12552 0.12579 0.12656 0.12771 0.12897 Alpha virt. eigenvalues -- 0.13013 0.13256 0.13365 0.13645 0.13844 Alpha virt. eigenvalues -- 0.13925 0.14099 0.14425 0.14461 0.14676 Alpha virt. eigenvalues -- 0.14988 0.15239 0.15418 0.15685 0.15930 Alpha virt. eigenvalues -- 0.16103 0.16279 0.16474 0.16661 0.16819 Alpha virt. eigenvalues -- 0.16944 0.17277 0.17486 0.17683 0.17758 Alpha virt. eigenvalues -- 0.18023 0.18208 0.18427 0.18757 0.19061 Alpha virt. eigenvalues -- 0.19188 0.19387 0.19567 0.19802 0.19872 Alpha virt. eigenvalues -- 0.20505 0.20642 0.20873 0.21034 0.21396 Alpha virt. eigenvalues -- 0.21550 0.21596 0.22300 0.22490 0.22669 Alpha virt. eigenvalues -- 0.22873 0.22941 0.23217 0.23369 0.23676 Alpha virt. eigenvalues -- 0.23988 0.24056 0.24188 0.24472 0.24547 Alpha virt. eigenvalues -- 0.24813 0.25177 0.25616 0.25780 0.25834 Alpha virt. eigenvalues -- 0.26070 0.26366 0.26448 0.26501 0.26810 Alpha virt. eigenvalues -- 0.27150 0.27241 0.27598 0.27766 0.28034 Alpha virt. eigenvalues -- 0.28109 0.28246 0.28475 0.28854 0.29095 Alpha virt. eigenvalues -- 0.29311 0.29713 0.29766 0.30007 0.30435 Alpha virt. eigenvalues -- 0.30728 0.30976 0.31140 0.31287 0.31433 Alpha virt. eigenvalues -- 0.31882 0.32327 0.32697 0.32850 0.33198 Alpha virt. eigenvalues -- 0.33331 0.33623 0.33853 0.34388 0.34555 Alpha virt. eigenvalues -- 0.34805 0.35034 0.35365 0.35979 0.35998 Alpha virt. eigenvalues -- 0.36317 0.36658 0.36748 0.36916 0.37729 Alpha virt. eigenvalues -- 0.38293 0.38352 0.38759 0.39093 0.39476 Alpha virt. eigenvalues -- 0.40076 0.40247 0.40634 0.41007 0.41349 Alpha virt. eigenvalues -- 0.41655 0.41808 0.42003 0.42717 0.43307 Alpha virt. eigenvalues -- 0.43625 0.44067 0.44114 0.44355 0.45005 Alpha virt. eigenvalues -- 0.45135 0.45838 0.46851 0.46926 0.47502 Alpha virt. eigenvalues -- 0.47666 0.48194 0.48473 0.49552 0.50094 Alpha virt. eigenvalues -- 0.50769 0.51018 0.51550 0.52780 0.53951 Alpha virt. eigenvalues -- 0.54194 0.54414 0.55381 0.55814 0.56068 Alpha virt. eigenvalues -- 0.56816 0.57086 0.57597 0.58227 0.58507 Alpha virt. eigenvalues -- 0.58744 0.59171 0.59674 0.60010 0.60238 Alpha virt. eigenvalues -- 0.60526 0.60915 0.61813 0.62145 0.62672 Alpha virt. eigenvalues -- 0.63119 0.63403 0.63699 0.63975 0.64246 Alpha virt. eigenvalues -- 0.64522 0.64809 0.65630 0.65782 0.65990 Alpha virt. eigenvalues -- 0.66670 0.67279 0.67916 0.68351 0.68950 Alpha virt. eigenvalues -- 0.69203 0.69439 0.69944 0.70378 0.70537 Alpha virt. eigenvalues -- 0.70983 0.71468 0.72010 0.72488 0.72709 Alpha virt. eigenvalues -- 0.73012 0.73371 0.74154 0.74456 0.75111 Alpha virt. eigenvalues -- 0.75786 0.76064 0.76626 0.76917 0.77083 Alpha virt. eigenvalues -- 0.77420 0.77612 0.78261 0.78645 0.78895 Alpha virt. eigenvalues -- 0.79691 0.80257 0.80605 0.80855 0.81676 Alpha virt. eigenvalues -- 0.82419 0.82464 0.83186 0.83688 0.84547 Alpha virt. eigenvalues -- 0.84694 0.86291 0.86459 0.87386 0.87646 Alpha virt. eigenvalues -- 0.87934 0.88328 0.88579 0.89250 0.89452 Alpha virt. eigenvalues -- 0.89857 0.90144 0.90238 0.90886 0.91439 Alpha virt. eigenvalues -- 0.92137 0.92246 0.92752 0.93341 0.93945 Alpha virt. eigenvalues -- 0.94283 0.94713 0.95060 0.95499 0.95673 Alpha virt. eigenvalues -- 0.96649 0.97045 0.97665 0.97777 0.97991 Alpha virt. eigenvalues -- 0.98768 0.99324 0.99584 1.00604 1.01162 Alpha virt. eigenvalues -- 1.01556 1.01696 1.02539 1.03282 1.03485 Alpha virt. eigenvalues -- 1.04063 1.04905 1.05414 1.05964 1.06044 Alpha virt. eigenvalues -- 1.06420 1.06808 1.07079 1.08162 1.08887 Alpha virt. eigenvalues -- 1.09332 1.10491 1.10719 1.11858 1.12818 Alpha virt. eigenvalues -- 1.13229 1.14120 1.14781 1.16012 1.16462 Alpha virt. eigenvalues -- 1.17731 1.18097 1.18528 1.19490 1.20887 Alpha virt. eigenvalues -- 1.21730 1.23693 1.24058 1.25450 1.27278 Alpha virt. eigenvalues -- 1.27437 1.28277 1.29564 1.29603 1.30378 Alpha virt. eigenvalues -- 1.30731 1.31858 1.32590 1.33731 1.34885 Alpha virt. eigenvalues -- 1.35361 1.36777 1.37668 1.37945 1.39251 Alpha virt. eigenvalues -- 1.39899 1.41751 1.43204 1.44097 1.44227 Alpha virt. eigenvalues -- 1.45019 1.45877 1.46801 1.47693 1.48801 Alpha virt. eigenvalues -- 1.49459 1.49790 1.50415 1.50603 1.51031 Alpha virt. eigenvalues -- 1.51613 1.51973 1.52217 1.52591 1.53156 Alpha virt. eigenvalues -- 1.54200 1.55015 1.55303 1.55560 1.56074 Alpha virt. eigenvalues -- 1.56876 1.57550 1.58328 1.59358 1.59793 Alpha virt. eigenvalues -- 1.60153 1.60755 1.61085 1.61628 1.61929 Alpha virt. eigenvalues -- 1.62895 1.63709 1.65009 1.65493 1.66828 Alpha virt. eigenvalues -- 1.67249 1.67983 1.68081 1.68434 1.68888 Alpha virt. eigenvalues -- 1.69646 1.69947 1.71079 1.72014 1.72474 Alpha virt. eigenvalues -- 1.73267 1.73959 1.74209 1.74737 1.75226 Alpha virt. eigenvalues -- 1.75674 1.76186 1.76387 1.77723 1.78527 Alpha virt. eigenvalues -- 1.78925 1.79543 1.80211 1.81541 1.82327 Alpha virt. eigenvalues -- 1.83116 1.83782 1.84845 1.86213 1.87958 Alpha virt. eigenvalues -- 1.88318 1.89189 1.89315 1.90419 1.90788 Alpha virt. eigenvalues -- 1.91415 1.92334 1.93095 1.93587 1.94280 Alpha virt. eigenvalues -- 1.95152 1.95596 1.95944 1.96252 1.97169 Alpha virt. eigenvalues -- 1.97365 1.98210 1.98767 1.99348 1.99529 Alpha virt. eigenvalues -- 2.00168 2.01354 2.01716 2.03177 2.04934 Alpha virt. eigenvalues -- 2.05195 2.06311 2.07131 2.07939 2.08097 Alpha virt. eigenvalues -- 2.09044 2.09350 2.09738 2.10457 2.11577 Alpha virt. eigenvalues -- 2.12170 2.12709 2.13952 2.14387 2.15588 Alpha virt. eigenvalues -- 2.16570 2.17309 2.19664 2.21039 2.21299 Alpha virt. eigenvalues -- 2.22656 2.23979 2.25086 2.27321 2.28166 Alpha virt. eigenvalues -- 2.28883 2.31043 2.31802 2.32297 2.33733 Alpha virt. eigenvalues -- 2.34448 2.35329 2.35348 2.36411 2.38301 Alpha virt. eigenvalues -- 2.39966 2.41335 2.43548 2.43589 2.44766 Alpha virt. eigenvalues -- 2.45009 2.45883 2.46300 2.47038 2.47506 Alpha virt. eigenvalues -- 2.49543 2.51889 2.52996 2.55068 2.55925 Alpha virt. eigenvalues -- 2.58369 2.59469 2.60116 2.60257 2.61131 Alpha virt. eigenvalues -- 2.62315 2.62776 2.63191 2.63629 2.64191 Alpha virt. eigenvalues -- 2.65767 2.66366 2.67097 2.68720 2.69334 Alpha virt. eigenvalues -- 2.70083 2.71175 2.71292 2.71557 2.72439 Alpha virt. eigenvalues -- 2.72854 2.73900 2.74472 2.75382 2.76010 Alpha virt. eigenvalues -- 2.76526 2.76913 2.77940 2.79144 2.79380 Alpha virt. eigenvalues -- 2.80007 2.80639 2.81210 2.81921 2.82509 Alpha virt. eigenvalues -- 2.82818 2.84406 2.84575 2.85213 2.86336 Alpha virt. eigenvalues -- 2.86582 2.87337 2.88926 2.89793 2.90646 Alpha virt. eigenvalues -- 2.91341 2.91601 2.92643 2.93489 2.95461 Alpha virt. eigenvalues -- 2.95734 2.96278 2.97651 2.98100 2.98323 Alpha virt. eigenvalues -- 2.99069 3.01568 3.02838 3.03916 3.05587 Alpha virt. eigenvalues -- 3.06389 3.07843 3.08385 3.09097 3.10395 Alpha virt. eigenvalues -- 3.11678 3.13127 3.14226 3.14445 3.15115 Alpha virt. eigenvalues -- 3.17235 3.18957 3.19652 3.20348 3.20754 Alpha virt. eigenvalues -- 3.22752 3.25646 3.26258 3.27697 3.29881 Alpha virt. eigenvalues -- 3.33395 3.35513 3.37444 3.39353 3.43124 Alpha virt. eigenvalues -- 3.43403 3.47463 3.50217 3.52205 3.53885 Alpha virt. eigenvalues -- 3.54868 3.56231 3.57497 3.58009 3.61317 Alpha virt. eigenvalues -- 3.63614 3.67452 3.68872 3.71111 3.74500 Alpha virt. eigenvalues -- 3.77210 3.78169 3.79069 3.81778 3.82270 Alpha virt. eigenvalues -- 3.83269 3.84468 3.85007 3.89243 3.91071 Alpha virt. eigenvalues -- 3.92101 3.92688 3.93890 3.95241 3.97132 Alpha virt. eigenvalues -- 3.97210 3.99058 4.00655 4.01601 4.03360 Alpha virt. eigenvalues -- 4.05036 4.06256 4.08005 4.10411 4.11478 Alpha virt. eigenvalues -- 4.12701 4.15541 4.16596 4.19336 4.20630 Alpha virt. eigenvalues -- 4.24344 4.28076 4.33587 4.46948 4.47801 Alpha virt. eigenvalues -- 4.58974 4.60864 4.66498 4.80589 4.81693 Alpha virt. eigenvalues -- 4.82697 4.86100 4.87668 5.08035 5.09722 Alpha virt. eigenvalues -- 5.24093 5.42631 5.50115 5.72223 6.32098 Alpha virt. eigenvalues -- 6.39432 6.43083 6.52039 6.71096 6.80069 Alpha virt. eigenvalues -- 8.06647 17.31571 17.51685 17.54757 23.55751 Alpha virt. eigenvalues -- 23.58796 23.75931 23.77479 23.85964 23.87147 Alpha virt. eigenvalues -- 23.89133 23.90128 23.92559 23.93250 23.94146 Alpha virt. eigenvalues -- 23.94304 23.97542 24.00922 24.01222 24.06082 Alpha virt. eigenvalues -- 24.08627 24.08714 24.09677 24.16335 24.17013 Alpha virt. eigenvalues -- 24.44890 35.48137 35.52780 35.66433 35.68009 Alpha virt. eigenvalues -- 35.88253 50.00768 66.78764 66.82960 189.25557 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 19.798669 -0.006144 0.000018 0.002967 -0.060776 0.471725 2 F -0.006144 8.988996 -0.000836 0.000183 0.012558 -0.000257 3 F 0.000018 -0.000836 9.166270 -0.000001 -0.000015 0.000000 4 O 0.002967 0.000183 -0.000001 7.871453 0.034449 0.011407 5 N -0.060776 0.012558 -0.000015 0.034449 7.883058 -0.019404 6 N 0.471725 -0.000257 0.000000 0.011407 -0.019404 7.098573 7 N -0.013328 -0.004059 -0.000069 0.068110 0.213010 -0.003014 8 N 0.000032 0.000185 0.000035 -0.000442 0.033537 -0.000506 9 N 0.000022 -0.000000 0.000000 -0.000000 -0.000000 -0.000009 10 C -0.575470 -0.076983 0.002382 0.629956 -0.734586 -0.213850 11 C 0.286132 -0.055305 0.001455 -0.092135 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-0.009083 0.002944 28 C 0.645863 0.001982 0.002220 -0.000095 0.001539 -0.000244 29 C -0.340253 -0.010301 -0.012326 -0.000630 -0.016523 0.001423 30 C -11.517151 -0.001982 0.000471 0.000381 -0.000218 -0.000164 31 C 23.103898 -0.000309 -0.000337 0.000098 -0.000699 -0.000046 32 H -0.000309 0.747606 -0.012546 -0.014761 0.009777 -0.035095 33 H -0.000337 -0.012546 0.638752 -0.052368 -0.000765 0.004903 34 H 0.000098 -0.014761 -0.052368 0.574547 -0.000278 -0.000855 35 H -0.000699 0.009777 -0.000765 -0.000278 0.494030 -0.034297 36 H -0.000046 -0.035095 0.004903 -0.000855 -0.034297 0.591579 37 H 0.000302 -0.010147 -0.002017 0.000502 -0.027895 -0.040222 38 H 0.000117 -0.009779 -0.002905 0.006850 0.003371 -0.002697 39 H 0.000001 -0.000544 0.003320 -0.003485 -0.004990 0.001890 40 H 0.000000 -0.002744 -0.000023 -0.000753 -0.000080 -0.000829 41 H 0.000000 0.001990 -0.000481 0.001046 0.000570 -0.003647 42 H -0.000003 0.002309 -0.001820 -0.019908 0.000040 -0.000388 43 H -0.000074 -0.000016 -0.003725 0.003815 -0.000284 0.000095 44 H 0.000001 -0.000153 -0.000249 0.000396 -0.000016 0.000045 45 H 0.044088 0.000306 -0.000644 -0.000515 0.000184 -0.000053 46 H 0.067587 -0.001338 -0.008025 -0.000062 -0.006018 -0.000737 47 H -0.119663 0.000010 0.000010 0.000018 -0.000040 0.000003 48 H -0.129164 0.000085 0.000131 -0.000017 0.000553 0.000062 37 38 39 40 41 42 1 S 0.016011 -0.002663 -0.000548 0.001138 -0.000147 0.004498 2 F -0.000912 -0.000522 0.000874 -0.014432 0.000547 0.000678 3 F -0.000001 -0.000096 0.001012 -0.017725 -0.023208 -0.000098 4 O -0.001722 0.191919 0.017111 -0.000108 0.000100 0.000110 5 N -0.001448 -0.036780 0.004151 -0.001362 -0.003074 -0.111911 6 N -0.004037 -0.012786 0.002817 -0.000130 -0.000078 0.000279 7 N -0.002696 0.016650 -0.017373 -0.001856 -0.000587 -0.000996 8 N 0.000018 0.005275 -0.000719 0.000278 0.000199 -0.056915 9 N -0.000001 0.000000 -0.000000 -0.000000 -0.000000 0.000000 10 C -0.168164 0.163907 -0.066070 0.023370 0.049419 -0.020160 11 C 0.015329 -0.097119 0.054693 0.001167 0.008880 0.006443 12 C 0.022487 -0.144263 0.001229 0.007524 0.025863 0.054434 13 C -0.032599 0.127189 -0.085420 0.059111 -0.004190 -0.027311 14 C 0.430057 0.026267 0.002794 0.005768 -0.000134 -0.000836 15 C 0.114260 0.035783 0.022862 -0.008443 0.005494 -0.000817 16 C -0.002934 0.012503 0.064777 -0.292064 -0.025295 0.016707 17 C -0.024859 0.025162 0.349605 0.046822 -0.002834 -0.005206 18 C -0.016928 -0.051618 0.005536 -0.000738 -0.000275 0.004759 19 C 0.016770 -0.025905 0.100226 0.776677 -0.072784 0.009504 20 C 0.002175 0.020940 -0.168702 -0.041801 0.566113 0.000585 21 C 0.000618 -0.001948 0.008242 -0.001366 -0.000065 0.441713 22 C -0.012097 0.010403 -0.000942 -0.000330 0.000078 -0.001619 23 C -0.006623 0.014844 0.020701 -0.292875 -0.234824 0.004804 24 C -0.004850 -0.008253 -0.000723 -0.000018 -0.000000 -0.000118 25 C -0.000168 -0.009892 0.001857 -0.000011 -0.002106 0.026399 26 C -0.002503 -0.002076 0.000072 -0.000021 -0.000006 0.000130 27 C 0.012420 0.001112 0.000839 0.000047 0.000011 -0.000074 28 C -0.000721 -0.000246 -0.000030 -0.000001 -0.000001 -0.000005 29 C 0.005088 0.000561 0.000860 0.000009 -0.000001 -0.000040 30 C 0.001260 0.001121 -0.000007 0.000000 0.000002 -0.000022 31 C 0.000302 0.000117 0.000001 0.000000 0.000000 -0.000003 32 H -0.010147 -0.009779 -0.000544 -0.002744 0.001990 0.002309 33 H -0.002017 -0.002905 0.003320 -0.000023 -0.000481 -0.001820 34 H 0.000502 0.006850 -0.003485 -0.000753 0.001046 -0.019908 35 H -0.027895 0.003371 -0.004990 -0.000080 0.000570 0.000040 36 H -0.040222 -0.002697 0.001890 -0.000829 -0.003647 -0.000388 37 H 0.550221 -0.001376 0.001719 0.000235 0.000177 -0.000037 38 H -0.001376 0.430085 -0.009776 -0.000043 0.000613 0.000424 39 H 0.001719 -0.009776 0.489790 0.002292 -0.018933 0.000729 40 H 0.000235 -0.000043 0.002292 0.487627 -0.001884 -0.000281 41 H 0.000177 0.000613 -0.018933 -0.001884 0.487568 -0.000271 42 H -0.000037 0.000424 0.000729 -0.000281 -0.000271 0.469681 43 H -0.000972 0.000108 -0.000025 -0.000011 0.000001 -0.000036 44 H 0.000013 -0.001030 0.000089 0.000008 -0.000093 0.000305 45 H 0.000302 0.000020 0.000012 0.000001 -0.000000 0.000009 46 H 0.002227 -0.004993 0.000651 0.000002 -0.000027 0.000041 47 H -0.000029 -0.000017 -0.000000 -0.000000 0.000000 -0.000000 48 H -0.000123 0.000154 -0.000012 -0.000000 -0.000000 0.000000 43 44 45 46 47 48 1 S -0.143957 -0.000039 0.045715 0.013320 -0.002812 -0.000704 2 F -0.000056 0.000028 0.000001 -0.000030 -0.000000 0.000000 3 F -0.000000 0.000001 -0.000000 0.000000 0.000000 -0.000000 4 O -0.000292 -0.000881 0.000023 0.002392 -0.000002 -0.000146 5 N -0.000845 -0.000650 -0.000115 -0.001520 0.000004 -0.000057 6 N -0.011151 0.000101 0.002601 0.038149 -0.000143 -0.001471 7 N 0.000009 -0.063487 0.000059 -0.002366 -0.000003 0.000046 8 N 0.000012 -0.067210 -0.000004 -0.000049 0.000000 0.000000 9 N 0.000020 -0.000000 -0.000598 -0.001140 0.001711 0.002801 10 C 0.008806 0.017953 0.002112 0.011101 0.000093 0.000682 11 C -0.017579 0.001897 -0.000234 -0.007608 0.000129 0.000817 12 C -0.001683 -0.010276 -0.000885 0.005503 0.000008 -0.000735 13 C 0.005386 0.001440 -0.000216 -0.005178 0.000023 0.000126 14 C 0.002301 0.000452 -0.000267 -0.000340 0.000001 0.000813 15 C 0.169690 -0.000185 -0.052935 -0.000343 0.004188 -0.003415 16 C 0.000460 -0.002347 0.000064 -0.006435 -0.000002 0.000083 17 C -0.001788 -0.004536 0.000139 0.005270 -0.000005 -0.000220 18 C -0.186417 0.000277 0.018167 -0.056608 -0.007442 0.003808 19 C -0.000548 0.000165 0.000022 0.000300 0.000000 -0.000002 20 C -0.000156 -0.002527 -0.000004 0.001244 -0.000000 -0.000046 21 C -0.000629 0.026929 0.000040 0.000261 -0.000002 -0.000015 22 C 0.569933 -0.000033 -0.077106 0.012208 0.020503 0.000677 23 C 0.000068 -0.000313 -0.000002 -0.000207 -0.000000 0.000001 24 C -0.040453 0.000139 -0.026853 -0.232323 0.042296 0.094699 25 C -0.000010 0.436147 0.000009 0.000030 0.000001 0.000012 26 C -0.002355 0.000009 0.392878 -0.031809 -0.010970 0.026366 27 C -0.062713 -0.000078 0.004180 0.429807 0.016887 0.021813 28 C -0.015625 0.000006 0.087483 -0.050197 0.257968 0.067567 29 C -0.012620 -0.000091 -0.034512 0.241234 0.068687 0.204102 30 C -0.004885 -0.000006 -0.028018 -0.058091 0.020578 -0.003699 31 C -0.000074 0.000001 0.044088 0.067587 -0.119663 -0.129164 32 H -0.000016 -0.000153 0.000306 -0.001338 0.000010 0.000085 33 H -0.003725 -0.000249 -0.000644 -0.008025 0.000010 0.000131 34 H 0.003815 0.000396 -0.000515 -0.000062 0.000018 -0.000017 35 H -0.000284 -0.000016 0.000184 -0.006018 -0.000040 0.000553 36 H 0.000095 0.000045 -0.000053 -0.000737 0.000003 0.000062 37 H -0.000972 0.000013 0.000302 0.002227 -0.000029 -0.000123 38 H 0.000108 -0.001030 0.000020 -0.004993 -0.000017 0.000154 39 H -0.000025 0.000089 0.000012 0.000651 -0.000000 -0.000012 40 H -0.000011 0.000008 0.000001 0.000002 -0.000000 -0.000000 41 H 0.000001 -0.000093 -0.000000 -0.000027 0.000000 -0.000000 42 H -0.000036 0.000305 0.000009 0.000041 -0.000000 0.000000 43 H 0.422463 -0.000001 -0.020050 0.001407 0.004390 -0.000231 44 H -0.000001 0.462987 0.000000 0.000003 0.000000 0.000002 45 H -0.020050 0.000000 0.562509 -0.007034 -0.031697 0.003676 46 H 0.001407 0.000003 -0.007034 0.547337 0.004003 -0.033954 47 H 0.004390 0.000000 -0.031697 0.004003 0.497402 -0.004285 48 H -0.000231 0.000002 0.003676 -0.033954 -0.004285 0.503532 Mulliken charges: 1 1 S -0.121914 2 F -0.120626 3 F -0.177833 4 O -0.187576 5 N 0.193089 6 N 0.312695 7 N -0.166751 8 N -0.212507 9 N -0.253734 10 C 1.035498 11 C 0.029454 12 C -1.171137 13 C 0.783180 14 C -0.910349 15 C 0.310638 16 C -1.337517 17 C 0.056046 18 C -0.183154 19 C 0.318417 20 C -0.157200 21 C -0.017564 22 C -0.135206 23 C -0.820935 24 C 1.106723 25 C -0.092712 26 C -0.495743 27 C -0.245692 28 C -0.713006 29 C -0.761452 30 C 2.053025 31 C -1.818445 32 H 0.258274 33 H 0.328059 34 H 0.259925 35 H 0.188991 36 H 0.147365 37 H 0.173891 38 H 0.331403 39 H 0.217549 40 H 0.267852 41 H 0.246272 42 H 0.204290 43 H 0.340227 44 H 0.204808 45 H 0.117139 46 H 0.132354 47 H 0.238200 48 H 0.245690 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.121914 2 F -0.120626 3 F -0.177833 4 O 0.143827 5 N 0.193089 6 N 0.312695 7 N -0.166751 8 N -0.212507 9 N -0.253734 10 C 1.035498 11 C 0.287728 12 C -0.583154 13 C 0.783180 14 C -0.400102 15 C 0.310638 16 C -1.337517 17 C 0.273595 18 C -0.183154 19 C 0.586269 20 C 0.089071 21 C 0.186726 22 C 0.205021 23 C -0.820935 24 C 1.106723 25 C 0.112096 26 C -0.378604 27 C -0.113338 28 C -0.474805 29 C -0.515762 30 C 2.053025 31 C -1.818445 Electronic spatial extent (au): = 17595.3557 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.2889 Y= -3.8544 Z= 5.6904 Tot= 8.6723 Quadrupole moment (field-independent basis, Debye-Ang): XX= -268.9203 YY= -196.9084 ZZ= -171.3326 XY= -6.4029 XZ= 27.7421 YZ= -6.8448 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.5332 YY= 15.4787 ZZ= 41.0545 XY= -6.4029 XZ= 27.7421 YZ= -6.8448 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -642.5528 YYY= -3.3815 ZZZ= -36.7739 XYY= 20.1118 XXY= -153.6990 XXZ= 243.1236 XZZ= -26.0039 YZZ= 12.7957 YYZ= -38.8592 XYZ= 26.2444 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -27696.8175 YYYY= -3253.8529 ZZZZ= -1977.0489 XXXY= -950.4261 XXXZ= 1716.5057 YYYX= 369.6626 YYYZ= 1.9650 ZZZX= 50.4833 ZZZY= 136.3080 XXYY= -4129.1836 XXZZ= -3535.4005 YYZZ= -858.8556 XXYZ= 68.5969 YYXZ= 73.1282 ZZXY= -58.6621 N-N= 3.077250242013D+03 E-N=-1.036232012957D+04 KE= 1.789717598027D+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 0.001374292 0.000696938 -0.001564577 2 9 -0.000433246 -0.000262894 -0.001317615 3 9 -0.003745015 -0.000609254 -0.000893257 4 8 0.001598454 0.001731423 -0.002217831 5 7 -0.002285745 0.001493975 0.001330531 6 7 0.000956788 0.000508355 -0.002037133 7 7 -0.001091081 0.001706500 0.000481330 8 7 -0.000193188 0.001383526 -0.001267647 9 7 0.001875772 0.000635695 -0.000851697 10 6 -0.001601677 -0.001205505 0.002677771 11 6 -0.000418681 -0.000060793 0.000519545 12 6 0.000189413 -0.001312221 0.000765521 13 6 0.000178428 0.000097246 -0.000649922 14 6 -0.000335352 -0.000126479 0.000432455 15 6 -0.001919155 -0.000989469 0.002715357 16 6 0.000259628 -0.000234409 0.001489495 17 6 0.000625624 0.000019372 0.000394464 18 6 0.000483647 -0.000033325 0.000746938 19 6 -0.000770078 -0.000135300 -0.000115693 20 6 -0.001254990 -0.000025823 -0.000777636 21 6 0.001904912 -0.005126023 0.002629419 22 6 -0.000276825 -0.000288189 0.000054492 23 6 0.005408166 0.000847516 0.001450222 24 6 -0.000852994 -0.000159167 0.000388590 25 6 0.001585604 0.001430495 -0.003433269 26 6 0.000727391 -0.000383088 0.001225831 27 6 0.000587785 0.000214774 -0.000379232 28 6 0.001187391 -0.000175898 0.000987279 29 6 -0.000380940 0.000674423 -0.002236457 30 6 0.000029016 -0.000001760 0.000041626 31 6 -0.003194837 -0.000995533 0.001270916 32 1 0.000455854 0.000102880 -0.000570294 33 1 -0.000444437 0.000387520 0.000552032 34 1 0.000373228 0.000365509 -0.000367385 35 1 -0.000041944 -0.000523019 -0.000442227 36 1 0.000140651 -0.000037403 0.000017114 37 1 -0.000156894 0.000166853 0.000049339 38 1 -0.000875568 -0.000138266 -0.000319540 39 1 -0.000769974 0.000075646 -0.000342286 40 1 0.000112344 -0.000022993 0.000246655 41 1 0.000372086 0.000073517 -0.000260670 42 1 0.000366314 -0.000092575 -0.000077727 43 1 0.000001639 -0.000098362 0.000233561 44 1 0.000056952 0.000066864 -0.000267243 45 1 0.000171405 0.000254883 -0.000306495 46 1 0.000880161 0.000376548 -0.000430513 47 1 -0.000422398 -0.000214881 0.000446552 48 1 -0.000437926 -0.000057827 -0.000020688 ------------------------------------------------------------------- Cartesian Forces: Max 0.005408166 RMS 0.001204584 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004099101 RMS 0.000749320 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=-1.06309471D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.10314530 RMS(Int)= 0.00328832 Iteration 2 RMS(Cart)= 0.00612770 RMS(Int)= 0.00001255 Iteration 3 RMS(Cart)= 0.00001961 RMS(Int)= 0.00000843 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000843 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33858 -0.00119 0.00000 -0.00397 -0.00397 3.33462 R2 3.25930 -0.00124 0.00000 -0.00427 -0.00427 3.25502 R3 2.58359 -0.00134 0.00000 -0.00260 -0.00260 2.58099 R4 2.55235 0.00390 0.00000 0.00708 0.00708 2.55943 R5 2.67242 0.00295 0.00000 0.00680 0.00680 2.67921 R6 1.84084 -0.00000 0.00000 -0.00000 -0.00000 1.84083 R7 2.56966 0.00200 0.00000 0.00338 0.00338 2.57304 R8 2.75425 0.00070 0.00000 0.00186 0.00186 2.75611 R9 2.54916 -0.00287 0.00000 -0.00533 -0.00533 2.54383 R10 2.44569 0.00282 0.00000 0.00435 0.00436 2.45005 R11 2.61087 0.00171 0.00000 0.00371 0.00371 2.61457 R12 2.50364 -0.00125 0.00000 -0.00210 -0.00210 2.50153 R13 2.49827 0.00410 0.00000 0.00691 0.00691 2.50518 R14 2.56360 0.00157 0.00000 0.00325 0.00325 2.56684 R15 2.18461 0.00216 0.00000 0.00165 0.00165 2.18626 R16 2.97409 0.00072 0.00000 0.00279 0.00279 2.97688 R17 2.93613 0.00051 0.00000 0.00185 0.00185 2.93798 R18 2.91728 0.00019 0.00000 0.00068 0.00068 2.91796 R19 2.90811 0.00025 0.00000 0.00088 0.00088 2.90899 R20 2.85573 0.00083 0.00000 0.00265 0.00265 2.85838 R21 2.06436 -0.00071 0.00000 -0.00204 -0.00204 2.06232 R22 2.06092 -0.00030 0.00000 -0.00086 -0.00086 2.06005 R23 2.05614 -0.00058 0.00000 -0.00165 -0.00165 2.05450 R24 2.63559 0.00042 0.00000 0.00094 0.00094 2.63654 R25 2.64390 0.00048 0.00000 0.00110 0.00110 2.64500 R26 2.05756 0.00008 0.00000 0.00023 0.00023 2.05779 R27 2.06279 -0.00013 0.00000 -0.00037 -0.00037 2.06243 R28 2.06386 -0.00019 0.00000 -0.00055 -0.00055 2.06331 R29 2.61702 -0.00011 0.00000 -0.00024 -0.00024 2.61678 R30 2.63115 0.00005 0.00000 0.00013 0.00013 2.63128 R31 2.04390 -0.00022 0.00000 -0.00061 -0.00061 2.04329 R32 2.59389 -0.00024 0.00000 -0.00066 -0.00066 2.59323 R33 2.78567 0.00014 0.00000 0.00039 0.00039 2.78606 R34 2.61831 -0.00024 0.00000 -0.00054 -0.00054 2.61778 R35 2.04407 0.00012 0.00000 0.00033 0.00033 2.04439 R36 2.61666 -0.00019 0.00000 -0.00043 -0.00043 2.61622 R37 2.04522 0.00012 0.00000 0.00034 0.00034 2.04556 R38 2.03952 -0.00017 0.00000 -0.00048 -0.00048 2.03904 R39 2.03722 0.00019 0.00000 0.00051 0.00051 2.03774 R40 2.65322 0.00110 0.00000 0.00244 0.00244 2.65565 R41 2.65239 0.00158 0.00000 0.00350 0.00350 2.65588 R42 2.03919 0.00023 0.00000 0.00064 0.00064 2.03983 R43 2.61902 -0.00048 0.00000 -0.00099 -0.00099 2.61803 R44 2.04709 -0.00038 0.00000 -0.00106 -0.00106 2.04603 R45 2.62186 -0.00060 0.00000 -0.00125 -0.00125 2.62061 R46 2.04462 -0.00049 0.00000 -0.00136 -0.00136 2.04326 R47 2.65202 0.00112 0.00000 0.00248 0.00248 2.65450 R48 2.04652 -0.00010 0.00000 -0.00027 -0.00027 2.04625 R49 2.64939 0.00079 0.00000 0.00174 0.00174 2.65114 R50 2.04675 -0.00002 0.00000 -0.00006 -0.00006 2.04670 R51 2.70188 -0.00142 0.00000 -0.00346 -0.00346 2.69842 A1 1.55521 0.00114 0.00000 0.00337 0.00337 1.55858 A2 1.89343 -0.00037 0.00000 -0.00228 -0.00228 1.89116 A3 2.10266 -0.00025 0.00000 -0.00063 -0.00064 2.10202 A4 1.90360 0.00062 0.00000 0.00175 0.00174 1.90535 A5 2.27691 -0.00037 0.00000 -0.00108 -0.00109 2.27582 A6 1.96900 -0.00089 0.00000 -0.00195 -0.00195 1.96705 A7 1.79505 0.00180 0.00000 0.00621 0.00621 1.80126 A8 1.79622 0.00144 0.00000 0.00802 0.00801 1.80423 A9 1.87065 0.00088 0.00000 0.00751 0.00752 1.87816 A10 1.90324 -0.00036 0.00000 -0.00247 -0.00248 1.90076 A11 1.92677 -0.00053 0.00000 -0.00559 -0.00558 1.92118 A12 1.92234 -0.00027 0.00000 0.00018 0.00018 1.92252 A13 1.90373 -0.00035 0.00000 -0.00173 -0.00173 1.90201 A14 1.93604 0.00063 0.00000 0.00225 0.00224 1.93828 A15 1.94475 0.00036 0.00000 0.00503 0.00499 1.94974 A16 1.97876 0.00028 0.00000 0.00636 0.00631 1.98507 A17 1.85505 -0.00019 0.00000 -0.00438 -0.00436 1.85069 A18 1.91929 -0.00006 0.00000 0.00361 0.00354 1.92283 A19 1.89576 -0.00041 0.00000 -0.00909 -0.00908 1.88668 A20 1.86573 -0.00003 0.00000 -0.00299 -0.00297 1.86277 A21 1.96147 -0.00035 0.00000 -0.00118 -0.00118 1.96028 A22 1.88892 -0.00057 0.00000 -0.00760 -0.00760 1.88132 A23 1.87384 0.00035 0.00000 0.00390 0.00390 1.87773 A24 1.89014 0.00066 0.00000 0.00374 0.00373 1.89387 A25 1.94382 0.00017 0.00000 0.00353 0.00352 1.94734 A26 1.90439 -0.00029 0.00000 -0.00288 -0.00288 1.90151 A27 2.15451 -0.00026 0.00000 -0.00114 -0.00115 2.15336 A28 2.10633 0.00031 0.00000 0.00113 0.00112 2.10745 A29 2.02225 -0.00006 0.00000 -0.00002 -0.00002 2.02223 A30 1.92487 0.00105 0.00000 0.00749 0.00749 1.93236 A31 1.93360 -0.00007 0.00000 -0.00076 -0.00076 1.93284 A32 1.91642 -0.00034 0.00000 -0.00269 -0.00269 1.91373 A33 1.90156 -0.00039 0.00000 -0.00130 -0.00130 1.90026 A34 1.89690 -0.00028 0.00000 -0.00104 -0.00104 1.89586 A35 1.88973 -0.00000 0.00000 -0.00188 -0.00189 1.88785 A36 1.97713 -0.00051 0.00000 -0.00131 -0.00132 1.97581 A37 2.10382 -0.00030 0.00000 -0.00166 -0.00168 2.10214 A38 2.20181 0.00080 0.00000 0.00270 0.00269 2.20449 A39 2.08437 0.00017 0.00000 0.00063 0.00062 2.08499 A40 2.03276 -0.00014 0.00000 -0.00058 -0.00060 2.03216 A41 2.16605 -0.00003 0.00000 -0.00003 -0.00004 2.16601 A42 2.13520 0.00011 0.00000 0.00071 0.00071 2.13591 A43 2.05721 0.00076 0.00000 0.00474 0.00474 2.06195 A44 2.09073 -0.00087 0.00000 -0.00541 -0.00541 2.08532 A45 1.99547 0.00016 0.00000 0.00067 0.00066 1.99613 A46 2.07692 0.00177 0.00000 0.00705 0.00705 2.08397 A47 2.21079 -0.00193 0.00000 -0.00770 -0.00770 2.20309 A48 2.04518 -0.00033 0.00000 -0.00154 -0.00154 2.04364 A49 2.11382 -0.00009 0.00000 -0.00078 -0.00078 2.11304 A50 2.12418 0.00041 0.00000 0.00232 0.00232 2.12650 A51 2.06758 -0.00056 0.00000 -0.00250 -0.00250 2.06508 A52 2.12107 -0.00017 0.00000 -0.00155 -0.00155 2.11952 A53 2.09453 0.00073 0.00000 0.00405 0.00405 2.09858 A54 1.92894 -0.00152 0.00000 -0.00623 -0.00623 1.92271 A55 2.14657 0.00045 0.00000 0.00121 0.00121 2.14778 A56 2.20766 0.00107 0.00000 0.00501 0.00502 2.21268 A57 1.92792 0.00010 0.00000 -0.00075 -0.00076 1.92716 A58 2.10363 -0.00022 0.00000 -0.00068 -0.00068 2.10296 A59 2.25162 0.00012 0.00000 0.00143 0.00143 2.25305 A60 2.06792 -0.00028 0.00000 -0.00109 -0.00109 2.06684 A61 2.08516 -0.00059 0.00000 -0.00229 -0.00229 2.08287 A62 2.13010 0.00087 0.00000 0.00338 0.00338 2.13347 A63 2.12608 -0.00164 0.00000 -0.00658 -0.00658 2.11950 A64 2.08879 0.00157 0.00000 0.00623 0.00623 2.09502 A65 2.06831 0.00007 0.00000 0.00035 0.00035 2.06866 A66 2.00094 -0.00234 0.00000 -0.00975 -0.00975 1.99119 A67 2.12537 0.00102 0.00000 0.00395 0.00395 2.12931 A68 2.15687 0.00132 0.00000 0.00580 0.00580 2.16267 A69 2.11223 -0.00009 0.00000 -0.00026 -0.00026 2.11196 A70 2.09953 0.00023 0.00000 0.00130 0.00130 2.10083 A71 2.07139 -0.00014 0.00000 -0.00102 -0.00102 2.07037 A72 2.10947 0.00037 0.00000 0.00179 0.00179 2.11127 A73 2.07340 0.00076 0.00000 0.00499 0.00499 2.07838 A74 2.10031 -0.00113 0.00000 -0.00678 -0.00678 2.09353 A75 2.09489 -0.00058 0.00000 -0.00250 -0.00250 2.09240 A76 2.10004 -0.00037 0.00000 -0.00285 -0.00285 2.09719 A77 2.08825 0.00095 0.00000 0.00535 0.00535 2.09360 A78 2.09716 -0.00103 0.00000 -0.00451 -0.00451 2.09265 A79 2.09830 0.00006 0.00000 -0.00055 -0.00055 2.09775 A80 2.08772 0.00096 0.00000 0.00506 0.00506 2.09278 A81 2.08429 0.00126 0.00000 0.00513 0.00513 2.08942 A82 2.09760 -0.00039 0.00000 -0.00163 -0.00163 2.09597 A83 2.10129 -0.00086 0.00000 -0.00350 -0.00350 2.09780 A84 3.14024 0.00004 0.00000 0.00250 0.00250 3.14273 A85 3.14117 -0.00001 0.00000 -0.00075 -0.00075 3.14042 D1 0.00873 -0.00004 0.00000 -0.00125 -0.00125 0.00748 D2 3.12069 -0.00014 0.00000 -0.01044 -0.01042 3.11027 D3 -0.00681 0.00007 0.00000 0.00348 0.00348 -0.00333 D4 3.13155 0.00003 0.00000 0.00168 0.00168 3.13323 D5 -2.73815 -0.00059 0.00000 -0.03456 -0.03456 -2.77271 D6 -0.65750 -0.00061 0.00000 -0.03142 -0.03143 -0.68892 D7 1.47368 -0.00040 0.00000 -0.03382 -0.03381 1.43987 D8 3.13525 -0.00001 0.00000 0.00069 0.00067 3.13592 D9 -0.00072 -0.00012 0.00000 -0.00604 -0.00607 -0.00679 D10 -1.02239 -0.00006 0.00000 -0.00049 -0.00049 -1.02288 D11 1.06404 0.00017 0.00000 -0.00158 -0.00157 1.06247 D12 3.11753 -0.00029 0.00000 -0.00687 -0.00687 3.11066 D13 2.11223 0.00009 0.00000 0.00788 0.00787 2.12010 D14 -2.08453 0.00031 0.00000 0.00679 0.00680 -2.07774 D15 -0.03105 -0.00014 0.00000 0.00150 0.00150 -0.02955 D16 -0.00305 0.00014 0.00000 0.00651 0.00649 0.00344 D17 -3.13993 0.00016 0.00000 0.00704 0.00703 -3.13290 D18 -3.13828 0.00001 0.00000 -0.00112 -0.00114 -3.13942 D19 0.00802 0.00003 0.00000 -0.00059 -0.00060 0.00742 D20 -0.00810 0.00000 0.00000 -0.00135 -0.00135 -0.00946 D21 -3.11808 0.00013 0.00000 0.00854 0.00855 -3.10953 D22 0.00273 0.00006 0.00000 0.00422 0.00422 0.00695 D23 -3.13428 0.00000 0.00000 0.00028 0.00026 -3.13401 D24 0.00430 0.00007 0.00000 0.00382 0.00381 0.00811 D25 3.14113 0.00009 0.00000 0.00380 0.00380 -3.13826 D26 0.00529 -0.00008 0.00000 -0.00386 -0.00386 0.00143 D27 -3.14122 -0.00010 0.00000 -0.00442 -0.00444 3.13753 D28 -0.00609 0.00001 0.00000 -0.00009 -0.00008 -0.00617 D29 3.14036 -0.00001 0.00000 -0.00006 -0.00006 3.14030 D30 -0.87591 -0.00039 0.00000 -0.06418 -0.06419 -0.94010 D31 1.30047 0.00003 0.00000 -0.05041 -0.05039 1.25007 D32 -2.93822 0.00003 0.00000 -0.05334 -0.05334 -2.99156 D33 -2.94422 -0.00032 0.00000 -0.06572 -0.06573 -3.00996 D34 -0.76785 0.00010 0.00000 -0.05194 -0.05194 -0.81979 D35 1.27665 0.00010 0.00000 -0.05487 -0.05488 1.22177 D36 1.21029 -0.00071 0.00000 -0.06750 -0.06751 1.14278 D37 -2.89652 -0.00029 0.00000 -0.05373 -0.05371 -2.95023 D38 -0.85202 -0.00029 0.00000 -0.05665 -0.05666 -0.90868 D39 1.15626 -0.00090 0.00000 -0.07823 -0.07823 1.07802 D40 -0.92946 -0.00041 0.00000 -0.07053 -0.07053 -0.99999 D41 -3.02357 -0.00057 0.00000 -0.07153 -0.07153 -3.09510 D42 -3.07873 -0.00020 0.00000 -0.07048 -0.07048 3.13397 D43 1.11874 0.00029 0.00000 -0.06278 -0.06278 1.05596 D44 -0.97537 0.00013 0.00000 -0.06378 -0.06378 -1.03915 D45 -0.96931 -0.00040 0.00000 -0.07106 -0.07106 -1.04038 D46 -3.05503 0.00008 0.00000 -0.06336 -0.06336 -3.11838 D47 1.13405 -0.00008 0.00000 -0.06436 -0.06436 1.06969 D48 -3.07895 -0.00010 0.00000 -0.11555 -0.11554 3.08870 D49 0.07866 -0.00005 0.00000 -0.11220 -0.11220 -0.03354 D50 1.15317 -0.00066 0.00000 -0.12039 -0.12039 1.03279 D51 -1.97241 -0.00061 0.00000 -0.11704 -0.11704 -2.08945 D52 -0.96720 -0.00050 0.00000 -0.12091 -0.12091 -1.08810 D53 2.19041 -0.00045 0.00000 -0.11756 -0.11756 2.07285 D54 1.12500 0.00033 0.00000 0.01373 0.01374 1.13875 D55 -0.98177 0.00017 0.00000 0.01091 0.01091 -0.97085 D56 -3.06828 0.00043 0.00000 0.01544 0.01544 -3.05283 D57 -1.08433 -0.00025 0.00000 -0.00105 -0.00105 -1.08538 D58 3.09208 -0.00041 0.00000 -0.00388 -0.00388 3.08820 D59 1.00557 -0.00016 0.00000 0.00066 0.00065 1.00622 D60 -3.12050 0.00005 0.00000 0.00576 0.00576 -3.11474 D61 1.05591 -0.00011 0.00000 0.00293 0.00293 1.05884 D62 -1.03060 0.00015 0.00000 0.00746 0.00746 -1.02314 D63 1.92568 -0.00017 0.00000 -0.00022 -0.00023 1.92545 D64 -1.24964 -0.00031 0.00000 -0.01076 -0.01077 -1.26041 D65 -2.16744 0.00046 0.00000 0.01409 0.01410 -2.15334 D66 0.94043 0.00032 0.00000 0.00355 0.00356 0.94399 D67 -0.11256 -0.00007 0.00000 0.00349 0.00349 -0.10907 D68 2.99531 -0.00021 0.00000 -0.00705 -0.00705 2.98826 D69 0.01345 -0.00025 0.00000 -0.00988 -0.00988 0.00357 D70 -3.13028 -0.00001 0.00000 0.00010 0.00009 -3.13019 D71 3.13974 -0.00029 0.00000 -0.01307 -0.01307 3.12667 D72 -0.00400 -0.00006 0.00000 -0.00309 -0.00309 -0.00709 D73 3.13012 0.00003 0.00000 0.00094 0.00094 3.13106 D74 -0.00183 -0.00009 0.00000 -0.00450 -0.00451 -0.00634 D75 0.00338 0.00008 0.00000 0.00405 0.00405 0.00743 D76 -3.12857 -0.00004 0.00000 -0.00138 -0.00140 -3.12997 D77 -3.14152 0.00023 0.00000 0.00999 0.00999 -3.13153 D78 0.00101 0.00019 0.00000 0.00813 0.00813 0.00915 D79 0.00216 0.00000 0.00000 0.00029 0.00029 0.00245 D80 -3.13849 -0.00004 0.00000 -0.00157 -0.00157 -3.14006 D81 -0.00106 -0.00004 0.00000 -0.00223 -0.00223 -0.00328 D82 -3.14135 -0.00003 0.00000 -0.00155 -0.00155 3.14029 D83 3.13071 0.00008 0.00000 0.00337 0.00335 3.13406 D84 -0.00958 0.00010 0.00000 0.00404 0.00403 -0.00555 D85 0.00398 -0.00009 0.00000 -0.00507 -0.00508 -0.00110 D86 -3.13403 -0.00006 0.00000 -0.00308 -0.00307 -3.13710 D87 3.14056 -0.00002 0.00000 -0.00074 -0.00075 3.13981 D88 0.00256 0.00002 0.00000 0.00126 0.00125 0.00381 D89 -3.02069 -0.00001 0.00000 -0.00100 -0.00100 -3.02169 D90 0.12211 0.00001 0.00000 -0.00033 -0.00033 0.12178 D91 0.12611 -0.00008 0.00000 -0.00550 -0.00550 0.12061 D92 -3.01427 -0.00006 0.00000 -0.00483 -0.00483 -3.01910 D93 3.14139 0.00002 0.00000 0.00074 0.00073 -3.14106 D94 0.00047 0.00004 0.00000 0.00179 0.00179 0.00226 D95 -0.00115 0.00006 0.00000 0.00261 0.00260 0.00145 D96 3.14112 0.00008 0.00000 0.00365 0.00366 -3.13841 D97 3.14129 0.00000 0.00000 0.00021 0.00021 3.14150 D98 -0.00098 -0.00002 0.00000 -0.00085 -0.00086 -0.00184 D99 -0.00158 -0.00001 0.00000 -0.00046 -0.00047 -0.00205 D100 3.13933 -0.00003 0.00000 -0.00152 -0.00153 3.13780 D101 -3.13491 -0.00001 0.00000 -0.00019 -0.00019 -3.13510 D102 0.01606 -0.00005 0.00000 -0.00224 -0.00225 0.01382 D103 0.00549 -0.00002 0.00000 -0.00085 -0.00085 0.00464 D104 -3.12673 -0.00006 0.00000 -0.00290 -0.00290 -3.12963 D105 3.13560 0.00001 0.00000 0.00067 0.00067 3.13626 D106 -0.00550 0.00003 0.00000 0.00133 0.00133 -0.00418 D107 -0.00483 0.00003 0.00000 0.00132 0.00132 -0.00351 D108 3.13726 0.00004 0.00000 0.00198 0.00198 3.13924 D109 -0.00258 -0.00000 0.00000 -0.00002 -0.00002 -0.00260 D110 -3.13950 -0.00002 0.00000 -0.00092 -0.00092 -3.14042 D111 3.12978 0.00005 0.00000 0.00201 0.00201 3.13179 D112 -0.00714 0.00002 0.00000 0.00111 0.00111 -0.00602 D113 0.00127 -0.00002 0.00000 -0.00092 -0.00092 0.00035 D114 -3.13979 0.00000 0.00000 0.00020 0.00020 -3.13960 D115 -3.14082 -0.00004 0.00000 -0.00159 -0.00159 3.14078 D116 0.00130 -0.00001 0.00000 -0.00046 -0.00046 0.00083 D117 -0.00108 0.00001 0.00000 0.00044 0.00044 -0.00065 D118 -3.14122 -0.00002 0.00000 -0.00076 -0.00076 3.14120 D119 3.13587 0.00003 0.00000 0.00130 0.00130 3.13718 D120 -0.00427 0.00000 0.00000 0.00010 0.00011 -0.00416 D121 0.00173 0.00000 0.00000 0.00003 0.00003 0.00176 D122 -3.14132 0.00003 0.00000 0.00124 0.00124 -3.14008 D123 -3.14039 -0.00002 0.00000 -0.00109 -0.00109 -3.14147 D124 -0.00025 0.00000 0.00000 0.00012 0.00012 -0.00013 Item Value Threshold Converged? Maximum Force 0.004099 0.000450 NO RMS Force 0.000749 0.000300 NO Maximum Displacement 0.632824 0.001800 NO RMS Displacement 0.104207 0.001200 NO Predicted change in Energy=-6.181327D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757401 -1.683341 2.585625 2 9 0 -3.553453 -1.372621 1.700386 3 9 0 -7.046509 -1.281701 -1.430199 4 8 0 -0.939445 0.310878 -1.271636 5 7 0 -2.118421 2.108868 0.697768 6 7 0 1.548855 -1.005479 0.237898 7 7 0 -1.711935 2.820115 -0.389815 8 7 0 -3.376296 3.902404 0.670167 9 7 0 8.689756 0.921057 -1.651208 10 6 0 -1.606724 -0.197893 -0.128838 11 6 0 -0.900019 -1.546737 0.274591 12 6 0 -1.487023 0.835845 1.026231 13 6 0 -3.086159 -0.486746 -0.463702 14 6 0 -0.832990 -2.530301 -0.907682 15 6 0 0.475638 -1.357666 0.874378 16 6 0 -3.982208 -1.052646 0.443723 17 6 0 -3.600139 -0.205925 -1.734943 18 6 0 2.663299 -0.956501 1.056367 19 6 0 -5.307918 -1.329954 0.155447 20 6 0 -4.924898 -0.464008 -2.077318 21 6 0 -3.110892 2.775640 1.316235 22 6 0 2.420699 -1.294343 2.364095 23 6 0 -5.754059 -1.022177 -1.119386 24 6 0 3.964072 -0.562365 0.485177 25 6 0 -2.499722 3.883698 -0.367275 26 6 0 5.147821 -0.634673 1.239106 27 6 0 4.039446 -0.099941 -0.839860 28 6 0 6.364304 -0.254763 0.695806 29 6 0 5.251786 0.281758 -1.394530 30 6 0 6.425165 0.208045 -0.629067 31 6 0 7.676606 0.601205 -1.193290 32 1 0 -1.522963 -1.992769 1.051770 33 1 0 -0.429871 1.026462 1.211933 34 1 0 -1.945442 0.468142 1.940907 35 1 0 -0.197158 -2.137733 -1.699762 36 1 0 -1.829072 -2.715327 -1.313534 37 1 0 -0.420761 -3.483157 -0.569628 38 1 0 -1.120543 1.266073 -1.332703 39 1 0 -2.934278 0.223277 -2.470838 40 1 0 -5.960801 -1.768723 0.898158 41 1 0 -5.306797 -0.239609 -3.065003 42 1 0 -3.593615 2.415144 2.211382 43 1 0 3.106854 -1.332279 3.195079 44 1 0 -2.433658 4.660407 -1.113958 45 1 0 5.125850 -0.996985 2.259160 46 1 0 3.134493 -0.042749 -1.428827 47 1 0 7.268186 -0.317113 1.288791 48 1 0 5.295135 0.638024 -2.416403 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.411764 0.000000 3 F 8.785737 4.691510 0.000000 4 O 4.662045 4.301176 6.313294 0.000000 5 N 5.120079 3.896835 6.349036 2.915700 0.000000 6 N 2.568603 5.320453 8.760087 3.194233 4.833172 7 N 5.935653 5.033801 6.809182 2.769588 1.361594 8 N 7.208119 5.377603 6.690062 4.754777 2.190840 9 N 9.362473 12.899237 15.891224 9.655978 11.124085 10 C 3.894092 2.918184 5.697319 1.417779 2.503249 11 C 2.847206 3.017271 6.384034 2.417251 3.876472 12 C 3.716914 3.098700 6.436298 2.419840 1.458471 13 C 5.050069 2.384620 4.153365 2.428444 3.003788 14 C 3.930633 3.942482 6.359233 2.866373 5.074613 15 C 1.764603 4.112917 7.867626 3.064616 4.333266 16 C 5.239219 1.365802 3.599166 3.749675 3.678779 17 C 6.311753 3.628338 3.623206 2.749733 3.670401 18 C 2.549386 6.263858 10.028416 4.472763 5.691215 19 C 6.543604 2.338120 2.353571 4.879801 4.721494 20 C 7.451063 4.120374 2.364025 4.139252 4.711381 21 C 6.038009 4.189451 6.284425 4.181783 1.346136 22 C 1.722485 6.011417 10.199257 5.204406 5.912876 23 C 7.520861 3.593965 1.354395 4.998071 5.130629 24 C 3.993896 7.658096 11.199062 5.281422 6.646608 25 C 7.093687 5.745821 6.963076 4.002172 2.104692 26 C 4.710479 8.744686 12.499821 6.652270 7.785778 27 C 5.001292 8.107076 11.164383 5.014435 6.720302 28 C 6.086840 10.030987 13.617063 7.585218 8.805872 29 C 6.316863 9.478804 12.397328 6.192519 7.876293 30 C 6.784920 10.368109 13.577450 7.393305 8.852485 31 C 8.208212 11.763655 14.844918 8.621297 10.089187 32 H 2.765595 2.219950 6.097159 3.323477 4.159725 33 H 3.261852 3.968747 7.489217 2.634357 2.070548 34 H 3.514243 2.456005 6.359811 3.370044 2.065744 35 H 4.413865 4.838504 6.907899 2.594220 5.241472 36 H 4.791480 3.722910 5.412074 3.154537 5.234684 37 H 3.818773 4.406936 7.034738 3.893141 5.979891 38 H 5.251573 4.699084 6.451180 0.974128 2.414307 39 H 6.544579 4.508811 4.500926 2.329188 3.776393 40 H 6.927415 2.568227 2.614804 5.852073 5.462578 41 H 8.413587 5.202581 2.604829 4.753205 5.462557 42 H 5.989072 3.822289 6.232996 4.858392 2.135657 43 H 2.452470 6.826085 11.157353 6.246923 6.736583 44 H 8.007054 6.750696 7.529080 4.601732 3.145167 45 H 4.434074 8.705379 12.722372 7.138965 8.035155 46 H 4.945497 7.502611 10.256111 4.092278 6.061763 47 H 6.777807 10.880780 14.602528 8.620636 9.713036 48 H 7.141433 9.964345 12.528931 6.347244 8.174488 6 7 8 9 10 6 N 0.000000 7 N 5.065762 0.000000 8 N 6.966440 2.250558 0.000000 9 N 7.633657 10.648601 12.643846 0.000000 10 C 3.277861 3.031096 4.536763 10.468389 0.000000 11 C 2.508244 4.491106 5.998463 10.087739 1.575299 12 C 3.637101 2.448080 3.619380 10.523439 1.554711 13 C 4.716427 3.581798 4.542518 11.919071 1.544117 14 C 3.051331 5.446805 7.094907 10.156150 2.577866 15 C 1.296510 4.882367 6.522839 8.890607 2.586068 16 C 5.535092 4.565873 4.997092 12.994726 2.588697 17 C 5.571673 3.812034 4.765818 12.341743 2.559950 18 C 1.383573 5.957931 7.761109 6.868361 4.495920 19 C 6.864942 5.518286 5.601220 14.292164 3.880879 20 C 6.896586 4.894513 5.386315 13.691559 3.857158 21 C 6.096959 2.206731 1.325684 12.308553 3.632168 22 C 2.316088 6.449143 7.967479 7.767350 4.861795 23 C 7.427991 5.624432 5.753933 14.583647 4.342927 24 C 2.467948 6.665121 8.593567 5.394142 5.616371 25 C 6.376619 1.323755 1.358315 11.646036 4.184935 26 C 3.753994 7.851446 9.673124 4.829028 6.905500 27 C 2.860874 6.465883 8.561085 4.829711 5.691606 28 C 4.895080 8.709712 10.590656 3.506958 8.013774 29 C 4.246587 7.479714 9.582059 3.506312 6.990795 30 C 5.099281 8.549418 10.554854 2.584865 8.057683 31 C 6.494541 9.680591 11.684906 1.156921 9.378264 32 H 3.327641 5.027696 6.191407 10.958836 2.149984 33 H 2.998814 2.725156 4.152827 9.559094 2.163722 34 H 4.157152 3.319422 3.931447 11.234583 2.200495 35 H 2.843429 5.347033 7.225423 9.398712 2.866647 36 H 4.091566 5.613206 7.079783 11.134767 2.791132 37 H 3.266554 6.436668 8.051012 10.176858 3.520479 38 H 3.840889 1.911499 4.006264 9.821530 1.956747 39 H 5.380110 3.545186 4.857702 11.673768 2.724839 40 H 7.577164 6.385074 6.236451 15.112015 4.741330 41 H 7.648247 5.426009 5.902084 14.115575 4.723700 42 H 6.483850 3.235884 2.152792 12.962759 4.031417 43 H 3.358434 7.301683 8.706798 7.728701 5.878187 44 H 7.056217 2.105218 2.155514 11.747413 5.025670 45 H 4.108584 8.266959 9.940593 5.627725 7.188090 46 H 2.493807 5.723932 7.896859 5.642634 4.918657 47 H 5.855678 9.659321 11.466997 3.492495 8.988210 48 H 4.876580 7.613647 9.766106 3.491286 7.318974 11 12 13 14 15 11 C 0.000000 12 C 2.566366 0.000000 13 C 2.539265 2.554679 0.000000 14 C 1.539370 3.936842 3.074087 0.000000 15 C 1.512588 2.947302 3.903249 2.502661 0.000000 16 C 3.126119 3.183027 1.395194 3.731934 4.488974 17 C 3.623072 3.629687 1.399675 3.707318 4.974638 18 C 3.695508 4.520905 5.965530 4.307942 2.231572 19 C 4.414835 4.477521 2.455720 4.753532 5.828134 20 C 4.785753 4.810470 2.446474 4.730891 6.219077 21 C 4.965473 2.546341 3.716443 6.187702 5.490232 22 C 3.931526 4.647351 6.242927 4.776882 2.450822 23 C 5.077405 5.124794 2.798981 5.151328 6.549562 24 C 4.967163 5.653509 7.114200 5.368857 3.599049 25 C 5.697426 3.500975 4.410667 6.649017 6.153565 26 C 6.191811 6.799183 8.409511 6.631154 4.741840 27 C 5.266263 5.907609 7.146003 5.445354 4.149845 28 C 7.390332 7.933596 9.524155 7.716883 5.993720 29 C 6.631294 7.181827 8.424866 6.720803 5.535996 30 C 7.586447 8.107827 9.538101 7.762537 6.333141 31 C 8.962523 9.431512 10.842189 9.071997 7.743796 32 H 1.091335 2.828958 2.647328 2.145800 2.104573 33 H 2.778669 1.090133 3.486175 4.160028 2.572539 34 H 2.815894 1.087192 2.827577 4.282835 3.214450 35 H 2.177467 4.235205 3.549638 1.088937 2.772608 36 H 2.179652 4.266418 2.696118 1.091389 3.455703 37 H 2.166130 4.726253 4.011739 1.091855 2.721469 38 H 3.247141 2.425690 2.773298 3.830900 3.781932 39 H 3.848187 3.833964 2.134431 3.800140 5.031638 40 H 5.103884 5.178308 3.429533 5.489582 6.449595 41 H 5.681651 5.699602 3.429151 5.469575 7.085571 42 H 5.167506 2.887300 3.979265 6.465837 5.707933 43 H 4.962890 5.523439 7.242584 5.812940 3.508504 44 H 6.542840 4.483726 5.228936 7.369598 6.973857 45 H 6.368032 6.972049 8.666684 6.920095 4.865407 46 H 4.630432 5.306378 6.310714 4.711734 3.755433 47 H 8.322268 8.834700 10.502974 8.680538 6.884272 48 H 7.098913 7.608451 8.678954 7.061759 6.167623 16 17 18 19 20 16 C 0.000000 17 C 2.368438 0.000000 18 C 6.674379 6.898219 0.000000 19 C 1.384743 2.784515 8.030655 0.000000 20 C 2.755142 1.392413 8.224552 2.425243 0.000000 21 C 4.021970 4.294040 6.880238 4.798985 5.030123 22 C 6.689055 7.364595 1.372276 8.038092 8.624001 23 C 2.362984 2.384228 8.694258 1.385268 1.384446 24 C 7.961498 7.891342 1.474318 9.309550 9.251478 25 C 5.217564 4.450444 7.218800 5.944861 5.263865 26 C 9.174136 9.249627 2.511936 10.534715 10.606011 27 C 8.179374 7.692572 2.494625 9.480337 9.056672 28 C 10.380293 10.256757 3.784162 11.734088 11.626697 29 C 9.509283 8.871883 3.773653 10.793860 10.226792 30 C 10.538199 10.094606 4.283515 11.859433 11.461807 31 C 11.888775 11.318562 5.711450 13.196452 12.677306 32 H 2.702117 3.908100 4.312616 3.945708 4.868415 33 H 4.187115 4.500384 3.677505 5.519439 5.765929 34 H 2.950046 4.087085 4.904336 4.210376 5.088438 35 H 4.483140 3.913234 4.144125 5.496743 5.029456 36 H 3.238588 3.100220 5.375062 4.022379 3.903324 37 H 4.429240 4.712394 4.305725 5.389465 5.628112 38 H 4.089166 2.911524 4.996494 5.146655 4.245085 39 H 3.349747 1.081262 6.720560 3.865756 2.142379 40 H 2.152698 3.866300 8.663707 1.081847 3.410107 41 H 3.837541 2.163995 9.001225 3.400022 1.082462 42 H 3.911674 4.737460 7.200765 4.603419 5.334302 43 H 7.609399 8.399854 2.216312 8.946942 9.646818 44 H 6.120732 5.042568 7.889166 6.764406 5.778752 45 H 9.287390 9.629201 2.740895 10.648943 10.959317 46 H 7.427905 6.743561 2.689454 8.685686 8.096406 47 H 11.306038 11.281659 4.654871 12.667625 12.650042 48 H 9.854328 8.961169 4.639958 11.086573 10.284869 21 22 23 24 25 21 C 0.000000 22 C 6.947033 0.000000 23 C 5.228957 8.890184 0.000000 24 C 7.866895 2.539316 9.860431 0.000000 25 C 2.106069 7.647420 5.934980 7.891437 0.000000 26 C 8.935464 3.022906 11.160808 1.405311 9.026686 27 C 8.002814 3.783155 9.840802 1.405432 7.671599 28 C 9.967327 4.406352 12.277564 2.429012 9.840120 29 C 9.137947 4.962501 11.086234 2.429826 8.609013 30 C 10.065442 5.220339 12.251014 2.809280 9.655702 31 C 11.286983 6.623643 13.528621 4.237223 10.724491 32 H 5.032810 4.214553 4.853673 5.698652 6.123774 33 H 3.202870 3.852189 6.162706 4.728560 3.865486 34 H 2.659518 4.727434 5.108034 6.172799 4.159441 35 H 6.459668 4.907078 5.697407 4.956973 6.582929 36 H 6.221692 5.796956 4.279015 6.436701 6.700172 37 H 7.068651 4.633738 5.899384 5.373118 7.657257 38 H 3.641037 5.723849 5.172142 5.700981 3.112257 39 H 4.570303 7.372620 3.365819 7.546025 4.244114 40 H 5.380335 8.521945 2.161147 10.006445 6.747611 41 H 5.754039 9.502723 2.144267 9.932620 5.670896 42 H 1.079013 7.067927 5.251353 8.304455 3.162709 43 H 7.685403 1.078324 9.860352 2.944684 8.445737 44 H 3.149099 8.433308 6.581554 8.412225 1.079433 45 H 9.108552 2.723467 11.392437 2.164633 9.427013 46 H 7.381295 4.057370 8.947703 2.149794 6.948976 47 H 10.830103 5.060572 13.261798 3.409269 10.761106 48 H 9.442631 5.903354 11.248254 3.410547 8.688678 26 27 28 29 30 26 C 0.000000 27 C 2.415892 0.000000 28 C 1.385402 2.790557 0.000000 29 C 2.790465 1.386767 2.427974 0.000000 30 C 2.414923 2.414735 1.404701 1.402920 0.000000 31 C 3.720040 3.720948 2.454282 2.454037 1.427945 32 H 6.810204 6.172637 8.084328 7.553482 8.416741 33 H 5.819859 5.045139 6.933162 6.295194 7.144971 34 H 7.212705 6.623765 8.433549 7.934732 8.760107 35 H 6.282113 4.779209 7.234440 5.969765 7.106633 36 H 7.715058 6.442368 8.787675 7.689449 8.783338 37 H 6.511105 5.604696 7.619774 6.858050 7.777866 38 H 7.037005 5.360445 7.902578 6.448200 7.651944 39 H 8.934209 7.169197 9.834622 8.256725 9.538948 40 H 11.171562 10.286422 12.419390 11.626823 12.635354 41 H 11.312845 9.608487 12.262076 10.702615 11.990542 42 H 9.309104 8.596473 10.420438 9.787496 10.644971 43 H 2.911706 4.320777 4.244807 5.316989 5.292248 44 H 9.542201 8.039721 10.239056 8.849708 9.926600 45 H 1.082710 3.404245 2.128083 3.873047 3.388535 46 H 3.394368 1.081246 3.871782 2.142291 3.395738 47 H 2.144588 3.873381 1.082830 3.409506 2.159782 48 H 3.873526 2.146355 3.409698 1.083064 2.157874 31 32 33 34 35 31 C 0.000000 32 H 9.818404 0.000000 33 H 8.466458 3.215005 0.000000 34 H 10.120509 2.650498 1.772027 0.000000 35 H 8.351914 3.057729 4.306304 4.806408 0.000000 36 H 10.068354 2.492079 4.726174 4.554053 1.773677 37 H 9.090562 2.462730 4.848784 4.923435 1.771262 38 H 8.823340 4.058043 2.647567 3.468959 3.545881 39 H 10.694196 4.394479 4.525479 4.527831 3.696046 40 H 13.998914 4.446145 6.205054 4.713173 6.332846 41 H 13.144544 5.859931 6.609048 6.071141 5.619178 42 H 11.912181 5.006196 3.596751 2.565238 6.896496 43 H 6.624106 5.144436 4.690944 5.508190 5.960262 44 H 10.894992 7.055813 4.757151 5.210148 7.180516 45 H 4.580390 6.830526 6.004753 7.228488 6.731180 46 H 4.593576 5.625641 4.563060 6.117341 3.944904 47 H 2.677843 8.952558 7.814805 9.269995 8.244845 48 H 2.677455 8.089237 6.789065 8.452276 6.195457 36 37 38 39 40 36 H 0.000000 37 H 1.768134 0.000000 38 H 4.043999 4.860779 0.000000 39 H 3.346077 4.865185 2.381682 0.000000 40 H 4.781090 5.982117 6.133093 4.947529 0.000000 41 H 4.614260 6.373449 4.774166 2.489205 4.297971 42 H 6.469959 7.251964 4.471799 5.211736 4.983259 43 H 6.826696 5.589576 6.717376 8.427197 9.364224 44 H 7.403162 8.406289 3.646042 4.666891 7.604148 45 H 8.005484 6.704325 7.552505 9.424838 11.196505 46 H 5.638523 5.021401 4.452819 6.163322 9.545587 47 H 9.761333 8.520414 8.930257 10.886556 13.314122 48 H 7.950825 7.284654 6.536802 8.240038 11.978099 41 42 43 44 45 41 H 0.000000 42 H 6.150036 0.000000 43 H 10.543817 7.739970 0.000000 44 H 6.005969 4.176673 9.229158 0.000000 45 H 11.737139 9.363438 2.250491 10.026473 0.000000 46 H 8.600651 8.034912 4.800434 7.295418 4.298525 47 H 13.307581 11.238110 4.688409 11.165782 2.448151 48 H 10.657949 10.177644 6.337145 8.809663 4.956087 46 47 48 46 H 0.000000 47 H 4.954608 0.000000 48 H 2.471261 4.305076 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): 0.2650766 0.0620509 0.0586504 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 3070.8591913283 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 : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.01D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.03D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-127815.chk" B after Tr= 0.014840 -0.016121 -0.014733 Rot= 0.999999 0.000885 0.000291 -0.001055 Ang= 0.16 deg. ExpMin= 3.60D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 43024107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1112. Iteration 1 A*A^-1 deviation from orthogonality is 1.76D-15 for 3156 1913. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1112. Iteration 1 A^-1*A deviation from orthogonality is 2.63D-15 for 1638 728. Error on total polarization charges = 0.02240 SCF Done: E(RB3LYP) = -1795.82486681 A.U. after 15 cycles NFock= 15 Conv=0.91D-08 -V/T= 2.0034 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000237171 -0.000024144 -0.000550548 2 9 -0.001100965 0.001695897 0.000110609 3 9 -0.001529598 -0.000330670 -0.000373472 4 8 0.000826639 -0.003048792 -0.000131859 5 7 -0.000960561 0.000802860 0.000460366 6 7 0.000974037 0.000522739 -0.000634422 7 7 -0.000285189 0.000303427 -0.000763950 8 7 -0.001056530 0.002043766 0.000226617 9 7 0.000325953 0.000058640 -0.000087808 10 6 -0.000130754 -0.001561984 -0.000373032 11 6 0.000061006 0.000577380 0.000362371 12 6 0.000889971 -0.000869899 -0.000784929 13 6 -0.000108544 0.000157494 -0.000254499 14 6 0.000161853 0.000465662 0.000143357 15 6 -0.000638250 -0.000080313 0.000624053 16 6 0.000165316 -0.000181851 0.000803493 17 6 0.000315747 0.000738842 0.000998007 18 6 -0.000060385 -0.000263247 -0.000481090 19 6 -0.000631347 0.000020296 -0.000267018 20 6 -0.000907069 -0.000078897 -0.000235811 21 6 0.000913518 -0.000564494 -0.001476240 22 6 -0.000371842 0.000002297 0.000378409 23 6 0.002334804 0.000491590 0.000585680 24 6 -0.000499715 0.000073223 -0.000274895 25 6 -0.000553671 -0.001380810 0.002061080 26 6 0.000036976 -0.000019786 0.000082648 27 6 -0.000150229 -0.000389273 0.000838336 28 6 0.000189010 0.000094710 -0.000185214 29 6 0.000223875 0.000155601 -0.000259240 30 6 0.000149835 -0.000053442 0.000224383 31 6 -0.000381549 -0.000029374 -0.000011129 32 1 0.001276412 0.000215708 -0.000648223 33 1 0.000010314 -0.000065883 0.000414575 34 1 -0.000642528 -0.000247112 0.000401291 35 1 0.000064841 -0.000071807 -0.000404514 36 1 0.000102262 -0.000016821 -0.000070007 37 1 0.000093042 -0.000013426 -0.000045118 38 1 0.001238588 0.001416451 0.000213593 39 1 -0.000420341 -0.000505134 -0.000431488 40 1 0.000085347 -0.000040494 -0.000019608 41 1 0.000161154 0.000019204 0.000041172 42 1 -0.000049354 0.000050017 -0.000161456 43 1 -0.000175877 0.000027464 0.000024865 44 1 -0.000081448 -0.000155377 0.000135194 45 1 0.000056445 0.000054248 -0.000124461 46 1 -0.000066246 0.000064493 -0.000161820 47 1 -0.000064550 -0.000004537 -0.000033572 48 1 -0.000027575 -0.000054440 0.000115325 ------------------------------------------------------------------- Cartesian Forces: Max 0.003048792 RMS 0.000658181 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003583404 RMS 0.000763085 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= 3.44D-04 DEPred=-6.18D-04 R=-5.56D-01 Trust test=-5.56D-01 RLast= 4.03D-01 DXMaxT set to 1.50D-01 ITU= -1 0 Eigenvalues --- 0.00213 0.00230 0.00251 0.00618 0.00669 Eigenvalues --- 0.00931 0.01107 0.01164 0.01339 0.01564 Eigenvalues --- 0.01594 0.01625 0.01695 0.01697 0.01753 Eigenvalues --- 0.01925 0.02042 0.02053 0.02113 0.02119 Eigenvalues --- 0.02136 0.02141 0.02154 0.02156 0.02161 Eigenvalues --- 0.02186 0.02195 0.02198 0.02227 0.02238 Eigenvalues --- 0.02279 0.02284 0.02287 0.02336 0.02434 Eigenvalues --- 0.02451 0.02491 0.02534 0.03493 0.04546 Eigenvalues --- 0.04826 0.04930 0.05378 0.05483 0.05623 Eigenvalues --- 0.05775 0.06312 0.06953 0.09354 0.12755 Eigenvalues --- 0.14766 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16011 0.17002 Eigenvalues --- 0.17136 0.18317 0.18680 0.21363 0.22026 Eigenvalues --- 0.22324 0.22702 0.23257 0.23608 0.23714 Eigenvalues --- 0.23919 0.23997 0.24485 0.24634 0.24985 Eigenvalues --- 0.24995 0.24996 0.24999 0.25000 0.25000 Eigenvalues --- 0.25000 0.25672 0.26683 0.27323 0.28314 Eigenvalues --- 0.28453 0.28614 0.31206 0.32139 0.34492 Eigenvalues --- 0.34570 0.34630 0.34744 0.34950 0.35084 Eigenvalues --- 0.35260 0.35585 0.35624 0.35637 0.35720 Eigenvalues --- 0.35745 0.35792 0.35802 0.36079 0.36107 Eigenvalues --- 0.36230 0.37289 0.40716 0.41382 0.42120 Eigenvalues --- 0.42272 0.42737 0.43158 0.44813 0.45111 Eigenvalues --- 0.46387 0.46423 0.46722 0.46951 0.47349 Eigenvalues --- 0.47617 0.47893 0.48199 0.48454 0.50486 Eigenvalues --- 0.51267 0.52583 0.53197 0.54068 0.56800 Eigenvalues --- 0.60557 0.65416 1.30058 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-1.48173934D-03. DidBck=T Rises=T En-DIIS coefs: 0.43919 0.56081 Iteration 1 RMS(Cart)= 0.08562119 RMS(Int)= 0.00219466 Iteration 2 RMS(Cart)= 0.00390554 RMS(Int)= 0.00000883 Iteration 3 RMS(Cart)= 0.00000886 RMS(Int)= 0.00000764 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000764 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33462 -0.00053 0.00222 -0.00497 -0.00274 3.33187 R2 3.25502 -0.00044 0.00240 -0.00515 -0.00276 3.25227 R3 2.58099 -0.00064 0.00146 -0.00329 -0.00183 2.57916 R4 2.55943 0.00161 -0.00397 0.00877 0.00480 2.56423 R5 2.67921 0.00032 -0.00381 0.00762 0.00381 2.68302 R6 1.84083 0.00114 0.00000 0.00082 0.00083 1.84166 R7 2.57304 -0.00044 -0.00190 0.00336 0.00146 2.57450 R8 2.75611 0.00176 -0.00105 0.00380 0.00276 2.75887 R9 2.54383 -0.00007 0.00299 -0.00580 -0.00281 2.54102 R10 2.45005 0.00086 -0.00244 0.00520 0.00276 2.45280 R11 2.61457 -0.00028 -0.00208 0.00380 0.00172 2.61630 R12 2.50153 0.00043 0.00118 -0.00200 -0.00082 2.50071 R13 2.50518 0.00002 -0.00387 0.00746 0.00359 2.50877 R14 2.56684 -0.00074 -0.00182 0.00297 0.00115 2.56799 R15 2.18626 0.00034 -0.00093 0.00188 0.00096 2.18722 R16 2.97688 -0.00072 -0.00157 0.00195 0.00039 2.97727 R17 2.93798 0.00017 -0.00104 0.00223 0.00119 2.93917 R18 2.91796 0.00099 -0.00038 0.00207 0.00169 2.91964 R19 2.90899 0.00007 -0.00049 0.00104 0.00055 2.90954 R20 2.85838 -0.00040 -0.00148 0.00237 0.00089 2.85927 R21 2.06232 -0.00128 0.00114 -0.00360 -0.00246 2.05986 R22 2.06005 0.00007 0.00048 -0.00086 -0.00037 2.05968 R23 2.05450 0.00069 0.00092 -0.00103 -0.00011 2.05439 R24 2.63654 0.00087 -0.00053 0.00176 0.00124 2.63777 R25 2.64500 0.00007 -0.00062 0.00127 0.00065 2.64565 R26 2.05779 0.00031 -0.00013 0.00058 0.00045 2.05825 R27 2.06243 -0.00007 0.00021 -0.00047 -0.00026 2.06216 R28 2.06331 0.00003 0.00031 -0.00056 -0.00025 2.06306 R29 2.61678 0.00023 0.00013 -0.00006 0.00007 2.61686 R30 2.63128 0.00029 -0.00007 0.00036 0.00029 2.63157 R31 2.04329 -0.00016 0.00034 -0.00083 -0.00049 2.04280 R32 2.59323 0.00037 0.00037 -0.00045 -0.00008 2.59315 R33 2.78606 -0.00025 -0.00022 0.00015 -0.00007 2.78598 R34 2.61778 -0.00050 0.00030 -0.00100 -0.00070 2.61708 R35 2.04439 -0.00005 -0.00018 0.00030 0.00012 2.04451 R36 2.61622 -0.00055 0.00024 -0.00093 -0.00070 2.61553 R37 2.04556 -0.00009 -0.00019 0.00027 0.00008 2.04564 R38 2.03904 -0.00013 0.00027 -0.00066 -0.00039 2.03865 R39 2.03774 -0.00009 -0.00029 0.00046 0.00017 2.03791 R40 2.65565 0.00021 -0.00137 0.00281 0.00145 2.65710 R41 2.65588 -0.00053 -0.00196 0.00332 0.00136 2.65724 R42 2.03983 -0.00021 -0.00036 0.00048 0.00012 2.03995 R43 2.61803 0.00021 0.00056 -0.00090 -0.00034 2.61769 R44 2.04603 -0.00013 0.00059 -0.00129 -0.00069 2.04533 R45 2.62061 0.00029 0.00070 -0.00112 -0.00042 2.62019 R46 2.04326 0.00015 0.00076 -0.00131 -0.00055 2.04271 R47 2.65450 -0.00018 -0.00139 0.00253 0.00114 2.65564 R48 2.04625 -0.00007 0.00015 -0.00037 -0.00022 2.04604 R49 2.65114 -0.00002 -0.00098 0.00187 0.00089 2.65202 R50 2.04670 -0.00013 0.00003 -0.00020 -0.00017 2.04653 R51 2.69842 -0.00000 0.00194 -0.00374 -0.00180 2.69663 A1 1.55858 0.00006 -0.00189 0.00366 0.00177 1.56036 A2 1.89116 0.00109 0.00128 0.00012 0.00139 1.89255 A3 2.10202 0.00263 0.00036 0.00332 0.00368 2.10570 A4 1.90535 -0.00055 -0.00098 0.00099 0.00002 1.90537 A5 2.27582 -0.00208 0.00061 -0.00432 -0.00370 2.27212 A6 1.96705 -0.00043 0.00109 -0.00266 -0.00156 1.96549 A7 1.80126 -0.00073 -0.00348 0.00553 0.00205 1.80331 A8 1.80423 -0.00185 -0.00449 0.00556 0.00107 1.80530 A9 1.87816 -0.00328 -0.00422 -0.00049 -0.00470 1.87346 A10 1.90076 0.00252 0.00139 0.00274 0.00413 1.90490 A11 1.92118 0.00090 0.00313 -0.00198 0.00116 1.92234 A12 1.92252 0.00020 -0.00010 -0.00073 -0.00082 1.92170 A13 1.90201 0.00325 0.00097 0.00572 0.00668 1.90869 A14 1.93828 -0.00358 -0.00126 -0.00515 -0.00640 1.93188 A15 1.94974 -0.00029 -0.00280 0.00415 0.00138 1.95111 A16 1.98507 -0.00018 -0.00354 0.00517 0.00166 1.98673 A17 1.85069 0.00051 0.00244 -0.00122 0.00121 1.85190 A18 1.92283 0.00007 -0.00199 0.00245 0.00049 1.92332 A19 1.88668 0.00012 0.00509 -0.00819 -0.00311 1.88357 A20 1.86277 -0.00019 0.00167 -0.00375 -0.00209 1.86067 A21 1.96028 0.00231 0.00066 0.00290 0.00355 1.96383 A22 1.88132 0.00037 0.00426 -0.00139 0.00283 1.88415 A23 1.87773 -0.00181 -0.00219 -0.00438 -0.00656 1.87117 A24 1.89387 -0.00023 -0.00209 0.00792 0.00582 1.89969 A25 1.94734 -0.00091 -0.00198 -0.00171 -0.00368 1.94367 A26 1.90151 0.00028 0.00162 -0.00364 -0.00201 1.89950 A27 2.15336 0.00053 0.00064 -0.00039 0.00021 2.15357 A28 2.10745 0.00004 -0.00063 0.00132 0.00064 2.10809 A29 2.02223 -0.00056 0.00001 -0.00069 -0.00071 2.02152 A30 1.93236 0.00035 -0.00420 0.00887 0.00467 1.93703 A31 1.93284 0.00007 0.00043 -0.00067 -0.00024 1.93260 A32 1.91373 -0.00002 0.00151 -0.00292 -0.00141 1.91231 A33 1.90026 -0.00023 0.00073 -0.00199 -0.00126 1.89900 A34 1.89586 -0.00016 0.00058 -0.00148 -0.00090 1.89496 A35 1.88785 -0.00003 0.00106 -0.00207 -0.00101 1.88683 A36 1.97581 0.00021 0.00074 -0.00106 -0.00032 1.97549 A37 2.10214 -0.00037 0.00094 -0.00242 -0.00147 2.10066 A38 2.20449 0.00016 -0.00151 0.00309 0.00159 2.20608 A39 2.08499 0.00059 -0.00035 0.00155 0.00118 2.08617 A40 2.03216 -0.00060 0.00034 -0.00156 -0.00125 2.03091 A41 2.16601 0.00001 0.00002 0.00006 0.00008 2.16609 A42 2.13591 0.00032 -0.00040 0.00131 0.00092 2.13683 A43 2.06195 0.00045 -0.00266 0.00624 0.00358 2.06552 A44 2.08532 -0.00077 0.00303 -0.00755 -0.00452 2.08080 A45 1.99613 0.00011 -0.00037 0.00086 0.00049 1.99662 A46 2.08397 -0.00030 -0.00395 0.00715 0.00320 2.08717 A47 2.20309 0.00019 0.00432 -0.00801 -0.00369 2.19940 A48 2.04364 0.00005 0.00086 -0.00162 -0.00075 2.04289 A49 2.11304 -0.00008 0.00044 -0.00098 -0.00055 2.11250 A50 2.12650 0.00003 -0.00130 0.00260 0.00130 2.12780 A51 2.06508 -0.00008 0.00140 -0.00293 -0.00154 2.06355 A52 2.11952 -0.00011 0.00087 -0.00189 -0.00102 2.11850 A53 2.09858 0.00018 -0.00227 0.00482 0.00255 2.10114 A54 1.92271 0.00150 0.00350 -0.00428 -0.00079 1.92192 A55 2.14778 -0.00068 -0.00068 0.00026 -0.00043 2.14736 A56 2.21268 -0.00082 -0.00281 0.00401 0.00120 2.21387 A57 1.92716 0.00005 0.00043 -0.00082 -0.00039 1.92677 A58 2.10296 -0.00017 0.00038 -0.00106 -0.00068 2.10227 A59 2.25305 0.00012 -0.00080 0.00188 0.00108 2.25413 A60 2.06684 -0.00013 0.00061 -0.00131 -0.00070 2.06613 A61 2.08287 -0.00013 0.00129 -0.00260 -0.00132 2.08155 A62 2.13347 0.00026 -0.00189 0.00392 0.00202 2.13550 A63 2.11950 0.00040 0.00369 -0.00648 -0.00279 2.11671 A64 2.09502 -0.00023 -0.00349 0.00637 0.00288 2.09790 A65 2.06866 -0.00017 -0.00020 0.00011 -0.00009 2.06857 A66 1.99119 0.00164 0.00547 -0.00782 -0.00235 1.98884 A67 2.12931 -0.00078 -0.00221 0.00301 0.00080 2.13011 A68 2.16267 -0.00086 -0.00325 0.00481 0.00155 2.16422 A69 2.11196 0.00008 0.00015 -0.00014 0.00001 2.11197 A70 2.10083 0.00001 -0.00073 0.00145 0.00073 2.10156 A71 2.07037 -0.00010 0.00057 -0.00130 -0.00073 2.06964 A72 2.11127 0.00015 -0.00101 0.00215 0.00114 2.11241 A73 2.07838 0.00004 -0.00280 0.00553 0.00273 2.08112 A74 2.09353 -0.00019 0.00380 -0.00768 -0.00388 2.08966 A75 2.09240 0.00001 0.00140 -0.00266 -0.00126 2.09113 A76 2.09719 -0.00002 0.00160 -0.00311 -0.00151 2.09567 A77 2.09360 0.00001 -0.00300 0.00578 0.00277 2.09637 A78 2.09265 0.00004 0.00253 -0.00481 -0.00228 2.09037 A79 2.09775 -0.00005 0.00031 -0.00067 -0.00036 2.09739 A80 2.09278 0.00000 -0.00284 0.00548 0.00264 2.09542 A81 2.08942 -0.00012 -0.00288 0.00536 0.00248 2.09191 A82 2.09597 0.00014 0.00092 -0.00155 -0.00064 2.09533 A83 2.09780 -0.00002 0.00196 -0.00381 -0.00185 2.09595 A84 3.14273 -0.00014 -0.00140 -0.00032 -0.00172 3.14102 A85 3.14042 0.00004 0.00042 0.00006 0.00048 3.14090 D1 0.00748 0.00007 0.00070 0.00035 0.00105 0.00853 D2 3.11027 0.00004 0.00584 -0.00982 -0.00398 3.10629 D3 -0.00333 -0.00011 -0.00195 0.00127 -0.00068 -0.00401 D4 3.13323 -0.00006 -0.00094 0.00048 -0.00046 3.13277 D5 -2.77271 0.00172 0.01938 -0.01371 0.00568 -2.76704 D6 -0.68892 0.00148 0.01762 -0.01333 0.00430 -0.68463 D7 1.43987 -0.00077 0.01896 -0.01919 -0.00024 1.43963 D8 3.13592 0.00014 -0.00037 0.00250 0.00214 3.13806 D9 -0.00679 0.00022 0.00340 -0.00254 0.00088 -0.00591 D10 -1.02288 -0.00067 0.00028 -0.00572 -0.00545 -1.02833 D11 1.06247 0.00067 0.00088 0.00491 0.00579 1.06826 D12 3.11066 0.00024 0.00385 -0.00239 0.00146 3.11212 D13 2.12010 -0.00078 -0.00442 0.00052 -0.00390 2.11620 D14 -2.07774 0.00056 -0.00381 0.01115 0.00734 -2.07039 D15 -0.02955 0.00013 -0.00084 0.00385 0.00302 -0.02653 D16 0.00344 -0.00028 -0.00364 0.00202 -0.00161 0.00183 D17 -3.13290 -0.00012 -0.00394 0.00526 0.00132 -3.13159 D18 -3.13942 -0.00018 0.00064 -0.00368 -0.00302 3.14074 D19 0.00742 -0.00001 0.00034 -0.00044 -0.00009 0.00733 D20 -0.00946 -0.00001 0.00076 -0.00185 -0.00109 -0.01055 D21 -3.10953 0.00004 -0.00479 0.00917 0.00438 -3.10515 D22 0.00695 -0.00008 -0.00237 0.00294 0.00057 0.00752 D23 -3.13401 -0.00000 -0.00015 0.00060 0.00046 -3.13355 D24 0.00811 -0.00008 -0.00214 0.00222 0.00009 0.00820 D25 -3.13826 -0.00003 -0.00213 0.00341 0.00128 -3.13698 D26 0.00143 0.00022 0.00217 -0.00060 0.00156 0.00299 D27 3.13753 0.00004 0.00249 -0.00401 -0.00151 3.13602 D28 -0.00617 -0.00008 0.00004 -0.00107 -0.00103 -0.00720 D29 3.14030 -0.00013 0.00003 -0.00227 -0.00224 3.13806 D30 -0.94010 0.00029 0.03600 -0.05057 -0.01456 -0.95466 D31 1.25007 0.00000 0.02826 -0.03968 -0.01142 1.23865 D32 -2.99156 -0.00000 0.02991 -0.04221 -0.01230 -3.00386 D33 -3.00996 -0.00092 0.03686 -0.05317 -0.01630 -3.02626 D34 -0.81979 -0.00120 0.02913 -0.04228 -0.01316 -0.83295 D35 1.22177 -0.00121 0.03078 -0.04481 -0.01404 1.20773 D36 1.14278 0.00130 0.03786 -0.05003 -0.01217 1.13062 D37 -2.95023 0.00101 0.03012 -0.03914 -0.00902 -2.95926 D38 -0.90868 0.00101 0.03177 -0.04167 -0.00990 -0.91858 D39 1.07802 0.00270 0.04387 0.01732 0.06121 1.13923 D40 -0.99999 0.00099 0.03955 0.01209 0.05162 -0.94836 D41 -3.09510 0.00135 0.04011 0.01249 0.05261 -3.04249 D42 3.13397 0.00033 0.03953 0.01794 0.05748 -3.09173 D43 1.05596 -0.00138 0.03521 0.01271 0.04790 1.10386 D44 -1.03915 -0.00103 0.03577 0.01311 0.04888 -0.99027 D45 -1.04038 0.00219 0.03985 0.02126 0.06112 -0.97925 D46 -3.11838 0.00048 0.03553 0.01602 0.05154 -3.06684 D47 1.06969 0.00084 0.03609 0.01643 0.05253 1.12222 D48 3.08870 0.00075 0.06480 0.04951 0.11431 -3.08018 D49 -0.03354 0.00003 0.06292 0.03430 0.09722 0.06368 D50 1.03279 0.00228 0.06751 0.04785 0.11536 1.14815 D51 -2.08945 0.00156 0.06564 0.03264 0.09827 -1.99118 D52 -1.08810 0.00217 0.06780 0.04827 0.11608 -0.97202 D53 2.07285 0.00145 0.06593 0.03306 0.09899 2.17184 D54 1.13875 -0.00035 -0.00771 0.00788 0.00017 1.13892 D55 -0.97085 -0.00034 -0.00612 0.00491 -0.00121 -0.97206 D56 -3.05283 -0.00033 -0.00866 0.00975 0.00109 -3.05175 D57 -1.08538 0.00006 0.00059 -0.00406 -0.00347 -1.08885 D58 3.08820 0.00007 0.00218 -0.00703 -0.00485 3.08335 D59 1.00622 0.00007 -0.00036 -0.00219 -0.00255 1.00367 D60 -3.11474 0.00018 -0.00323 0.00377 0.00053 -3.11421 D61 1.05884 0.00019 -0.00164 0.00080 -0.00084 1.05800 D62 -1.02314 0.00019 -0.00418 0.00564 0.00145 -1.02169 D63 1.92545 0.00032 0.00013 0.00293 0.00306 1.92851 D64 -1.26041 0.00029 0.00604 -0.00878 -0.00273 -1.26314 D65 -2.15334 -0.00015 -0.00791 0.01453 0.00661 -2.14673 D66 0.94399 -0.00018 -0.00200 0.00281 0.00081 0.94480 D67 -0.10907 -0.00008 -0.00196 0.00396 0.00200 -0.10707 D68 2.98826 -0.00011 0.00395 -0.00775 -0.00380 2.98447 D69 0.00357 0.00078 0.00554 -0.00178 0.00377 0.00734 D70 -3.13019 -0.00030 -0.00005 -0.00831 -0.00836 -3.13855 D71 3.12667 0.00147 0.00733 0.01277 0.02010 -3.13642 D72 -0.00709 0.00040 0.00174 0.00624 0.00797 0.00088 D73 3.13106 0.00019 -0.00053 0.00738 0.00685 3.13791 D74 -0.00634 0.00060 0.00253 0.00902 0.01156 0.00522 D75 0.00743 -0.00048 -0.00227 -0.00674 -0.00901 -0.00158 D76 -3.12997 -0.00007 0.00078 -0.00510 -0.00430 -3.13427 D77 -3.13153 -0.00110 -0.00560 -0.00822 -0.01381 3.13785 D78 0.00915 -0.00090 -0.00456 -0.00649 -0.01104 -0.00189 D79 0.00245 -0.00005 -0.00016 -0.00186 -0.00203 0.00043 D80 -3.14006 0.00015 0.00088 -0.00013 0.00074 -3.13931 D81 -0.00328 0.00024 0.00125 0.00298 0.00423 0.00095 D82 3.14029 0.00024 0.00087 0.00330 0.00416 -3.13873 D83 3.13406 -0.00018 -0.00188 0.00136 -0.00050 3.13356 D84 -0.00555 -0.00017 -0.00226 0.00167 -0.00057 -0.00612 D85 -0.00110 0.00013 0.00285 -0.00262 0.00023 -0.00088 D86 -3.13710 0.00007 0.00172 -0.00173 -0.00002 -3.13712 D87 3.13981 0.00004 0.00042 -0.00009 0.00035 3.14015 D88 0.00381 -0.00002 -0.00070 0.00080 0.00010 0.00391 D89 -3.02169 -0.00006 0.00056 -0.00259 -0.00203 -3.02373 D90 0.12178 -0.00008 0.00019 -0.00216 -0.00197 0.11981 D91 0.12061 0.00003 0.00308 -0.00524 -0.00216 0.11846 D92 -3.01910 0.00001 0.00271 -0.00480 -0.00209 -3.02119 D93 -3.14106 -0.00001 -0.00041 0.00077 0.00037 -3.14070 D94 0.00226 -0.00022 -0.00100 -0.00239 -0.00339 -0.00114 D95 0.00145 -0.00021 -0.00146 -0.00097 -0.00243 -0.00098 D96 -3.13841 -0.00043 -0.00205 -0.00413 -0.00619 3.13859 D97 3.14150 -0.00008 -0.00012 -0.00136 -0.00147 3.14003 D98 -0.00184 0.00014 0.00048 0.00183 0.00232 0.00048 D99 -0.00205 -0.00009 0.00026 -0.00168 -0.00141 -0.00346 D100 3.13780 0.00013 0.00086 0.00152 0.00238 3.14018 D101 -3.13510 -0.00001 0.00011 -0.00039 -0.00028 -3.13538 D102 0.01382 -0.00001 0.00126 -0.00250 -0.00125 0.01257 D103 0.00464 0.00000 0.00047 -0.00081 -0.00034 0.00430 D104 -3.12963 0.00000 0.00163 -0.00293 -0.00130 -3.13093 D105 3.13626 0.00001 -0.00037 0.00082 0.00044 3.13670 D106 -0.00418 0.00002 -0.00074 0.00165 0.00091 -0.00327 D107 -0.00351 -0.00001 -0.00074 0.00125 0.00051 -0.00300 D108 3.13924 0.00000 -0.00111 0.00209 0.00098 3.14022 D109 -0.00260 0.00000 0.00001 -0.00002 -0.00001 -0.00262 D110 -3.14042 0.00000 0.00051 -0.00087 -0.00036 -3.14078 D111 3.13179 -0.00000 -0.00113 0.00207 0.00094 3.13273 D112 -0.00602 0.00000 -0.00063 0.00122 0.00059 -0.00543 D113 0.00035 0.00001 0.00052 -0.00084 -0.00032 0.00003 D114 -3.13960 -0.00000 -0.00011 0.00015 0.00003 -3.13956 D115 3.14078 -0.00000 0.00089 -0.00167 -0.00078 3.14000 D116 0.00083 -0.00001 0.00026 -0.00069 -0.00043 0.00040 D117 -0.00065 0.00000 -0.00024 0.00045 0.00021 -0.00044 D118 3.14120 0.00001 0.00043 -0.00061 -0.00018 3.14102 D119 3.13718 -0.00000 -0.00073 0.00128 0.00055 3.13772 D120 -0.00416 0.00001 -0.00006 0.00022 0.00016 -0.00400 D121 0.00176 -0.00000 -0.00002 -0.00002 -0.00004 0.00172 D122 -3.14008 -0.00001 -0.00069 0.00104 0.00034 -3.13974 D123 -3.14147 0.00001 0.00061 -0.00101 -0.00040 3.14132 D124 -0.00013 -0.00000 -0.00006 0.00005 -0.00001 -0.00015 Item Value Threshold Converged? Maximum Force 0.003583 0.000450 NO RMS Force 0.000763 0.000300 NO Maximum Displacement 0.513215 0.001800 NO RMS Displacement 0.086587 0.001200 NO Predicted change in Energy=-8.075368D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.781328 -1.675305 2.571101 2 9 0 -3.622361 -1.101039 1.752584 3 9 0 -7.037888 -1.224132 -1.460889 4 8 0 -0.913148 0.320014 -1.276307 5 7 0 -2.181026 2.089603 0.729255 6 7 0 1.570068 -1.001529 0.221742 7 7 0 -1.840770 2.836332 -0.358250 8 7 0 -3.518319 3.824175 0.767790 9 7 0 8.733918 0.881076 -1.644355 10 6 0 -1.591040 -0.188746 -0.137254 11 6 0 -0.882781 -1.536593 0.267578 12 6 0 -1.482958 0.841467 1.022947 13 6 0 -3.070754 -0.470776 -0.480705 14 6 0 -0.823010 -2.526905 -0.909821 15 6 0 0.495700 -1.348213 0.862261 16 6 0 -4.006668 -0.910475 0.456911 17 6 0 -3.549803 -0.295110 -1.784434 18 6 0 2.686592 -0.958102 1.039228 19 6 0 -5.334990 -1.171004 0.164846 20 6 0 -4.875069 -0.543119 -2.132859 21 6 0 -3.183138 2.698757 1.387117 22 6 0 2.444743 -1.294599 2.347396 23 6 0 -5.741436 -0.977894 -1.144906 24 6 0 3.990550 -0.571175 0.470474 25 6 0 -2.673879 3.862616 -0.296218 26 6 0 5.170822 -0.649775 1.230626 27 6 0 4.075222 -0.110063 -0.855222 28 6 0 6.392025 -0.277837 0.692891 29 6 0 5.291670 0.263805 -1.405659 30 6 0 6.460370 0.183071 -0.632919 31 6 0 7.715599 0.568224 -1.191818 32 1 0 -1.500835 -1.980403 1.048097 33 1 0 -0.431506 1.075621 1.189020 34 1 0 -1.904226 0.446336 1.943964 35 1 0 -0.192253 -2.143196 -1.710582 36 1 0 -1.821618 -2.714479 -1.307849 37 1 0 -0.410164 -3.477731 -0.567259 38 1 0 -1.088929 1.276621 -1.337799 39 1 0 -2.857606 0.037840 -2.545076 40 1 0 -6.019031 -1.508511 0.932116 41 1 0 -5.226739 -0.404057 -3.147159 42 1 0 -3.620217 2.302492 2.290312 43 1 0 3.131422 -1.336163 3.177891 44 1 0 -2.666032 4.652055 -1.032446 45 1 0 5.142391 -1.009731 2.250965 46 1 0 3.175230 -0.046210 -1.450539 47 1 0 7.291608 -0.345187 1.291631 48 1 0 5.340537 0.618773 -2.427640 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.515776 0.000000 3 F 8.809123 4.691203 0.000000 4 O 4.653504 4.305045 6.319090 0.000000 5 N 5.132492 3.647581 6.274288 2.959940 0.000000 6 N 2.568184 5.414305 8.773694 3.187003 4.887062 7 N 5.984260 4.809634 6.686794 2.834638 1.362367 8 N 7.209936 5.023781 6.545210 4.821244 2.190565 9 N 9.356753 12.967097 15.912744 9.670374 11.235237 10 C 3.895275 2.920622 5.700193 1.419795 2.507947 11 C 2.845122 3.146467 6.400826 2.414848 3.879160 12 C 3.722622 2.980393 6.425993 2.425525 1.459931 13 C 5.059935 2.385180 4.155294 2.431788 2.968360 14 C 3.926313 4.117992 6.373822 2.871826 5.083594 15 C 1.763152 4.220450 7.884629 3.056356 4.359029 16 C 5.289581 1.364835 3.600644 3.753400 3.522443 17 C 6.295579 3.628399 3.624155 2.754727 3.725458 18 C 2.547753 6.350764 10.044246 4.466924 5.751373 19 C 6.591944 2.336430 2.354931 4.883928 4.571390 20 C 7.443380 4.120342 2.364976 4.144333 4.730834 21 C 6.020899 3.842517 6.193488 4.231442 1.344648 22 C 1.721026 6.099264 10.219017 5.197465 5.955581 23 C 7.539333 3.591809 1.356933 5.001419 5.059500 24 C 3.991346 7.738280 11.215300 5.281260 6.725701 25 C 7.129414 5.452988 6.802649 4.075632 2.106673 26 C 4.702791 8.820213 12.515061 6.651308 7.861631 27 C 5.003939 8.187520 11.185223 5.024551 6.818339 28 C 6.079516 10.103888 13.634399 7.589514 8.894004 29 C 6.318065 9.554960 12.419139 6.206421 7.983269 30 C 6.780179 10.440356 13.596644 7.402801 8.953441 31 C 8.202262 11.832383 14.864398 8.632730 10.195504 32 H 2.760596 2.402178 6.125840 3.322672 4.138753 33 H 3.308883 3.903461 7.480319 2.623121 2.073732 34 H 3.479492 2.320126 6.382631 3.371697 2.062150 35 H 4.415834 4.984502 6.911566 2.603015 5.274904 36 H 4.785547 3.900271 5.427157 3.167722 5.230505 37 H 3.810209 4.620449 7.057196 3.895973 5.984322 38 H 5.243207 4.649948 6.454381 0.974565 2.475142 39 H 6.507839 4.511294 4.499199 2.338870 3.922848 40 H 6.997069 2.565780 2.616375 5.855825 5.264776 41 H 8.391152 5.202624 2.606969 4.757251 5.524608 42 H 5.939302 3.445748 6.179730 4.896858 2.133891 43 H 2.450745 6.906545 11.177911 6.240301 6.778922 44 H 8.056384 6.462898 7.336639 4.679600 3.147218 45 H 4.423161 8.779386 12.735110 7.132981 8.096537 46 H 4.955634 7.588143 10.280827 4.108444 6.164632 47 H 6.766831 10.949818 14.617913 8.622924 9.796696 48 H 7.143990 10.038206 12.552144 6.365799 8.288742 6 7 8 9 10 6 N 0.000000 7 N 5.167145 0.000000 8 N 7.034008 2.248993 0.000000 9 N 7.638538 10.830564 12.829559 0.000000 10 C 3.283610 3.043403 4.542801 10.489071 0.000000 11 C 2.510948 4.520163 5.994506 10.098589 1.575503 12 C 3.655070 2.452595 3.619992 10.559386 1.555341 13 C 4.723595 3.530554 4.495070 11.938670 1.545009 14 C 3.055164 5.486746 7.100372 10.172942 2.579480 15 C 1.297968 4.945621 6.547891 8.895003 2.588026 16 C 5.582434 4.403880 4.769909 13.036391 2.590209 17 C 5.544082 3.841968 4.845961 12.340698 2.561498 18 C 1.384484 6.070230 7.838672 6.866902 4.502683 19 C 6.907372 5.342466 5.349359 14.332425 3.882430 20 C 6.877069 4.876155 5.415513 13.692023 3.859128 21 C 6.135404 2.206169 1.327583 12.430205 3.632651 22 C 2.317187 6.538405 8.015929 7.760242 4.866615 23 C 7.438170 5.512018 5.626768 14.602776 4.343260 24 C 2.470993 6.804571 8.705780 5.392687 5.627586 25 C 6.476054 1.323320 1.358922 11.867809 4.196587 26 C 3.755930 7.989987 9.784254 4.827491 6.914218 27 C 2.868861 6.627759 8.704841 4.827891 5.712109 28 C 4.898672 8.864642 10.725998 3.505747 8.026606 29 C 4.254389 7.654193 9.747616 3.505292 7.013226 30 C 5.103800 8.719184 10.714190 2.584421 8.075217 31 C 6.498448 9.857147 11.859266 1.157428 9.396735 32 H 3.327386 5.029345 6.151580 10.963007 2.150170 33 H 3.042446 2.734991 4.154563 9.595356 2.168443 34 H 4.139212 3.319080 3.924089 11.235441 2.198381 35 H 2.853603 5.416836 7.267362 9.424814 2.872602 36 H 4.096019 5.631484 7.066899 11.156190 2.793347 37 H 3.267325 6.477477 8.047410 10.186931 3.520908 38 H 3.833067 1.989341 4.101886 9.835586 1.959776 39 H 5.323520 3.694282 5.074244 11.657005 2.730044 40 H 7.639115 6.164460 5.892207 15.165679 4.742620 41 H 7.609406 5.453707 6.010280 14.099998 4.724849 42 H 6.491116 3.235165 2.154989 13.043261 4.027021 43 H 3.359855 7.391664 8.755383 7.717394 5.882890 44 H 7.174995 2.105338 2.156995 12.023044 5.038882 45 H 4.108443 8.388370 10.028677 5.625631 7.191432 46 H 2.507131 5.887479 8.043909 5.638833 4.945944 47 H 5.857599 9.810428 11.597953 3.493421 8.998200 48 H 4.884777 7.795584 9.948101 3.492473 7.344706 11 12 13 14 15 11 C 0.000000 12 C 2.566313 0.000000 13 C 2.546197 2.550303 0.000000 14 C 1.539662 3.939169 3.076387 0.000000 15 C 1.513058 2.955606 3.910633 2.503715 0.000000 16 C 3.191636 3.123909 1.395849 3.823150 4.541722 17 C 3.586787 3.666748 1.400020 3.630600 4.947739 18 C 3.697366 4.541350 5.974505 4.310132 2.232378 19 C 4.468376 4.429958 2.456384 4.832323 5.874925 20 C 4.763135 4.835556 2.447530 4.674442 6.201942 21 C 4.948050 2.544161 3.680669 6.176866 5.494296 22 C 3.931491 4.663023 6.252803 4.775589 2.450973 23 C 5.090559 5.113149 2.798370 5.161939 6.562600 24 C 4.972177 5.679795 7.125786 5.375914 3.601564 25 C 5.716411 3.505115 4.355436 6.680434 6.208144 26 C 6.193546 6.822003 8.419279 6.635598 4.741337 27 C 5.279911 5.943593 7.164869 5.462306 4.158815 28 C 7.395144 7.960976 9.537229 7.725525 5.995085 29 C 6.645675 7.219932 8.445429 6.739676 5.544672 30 C 7.595393 8.140752 9.554737 7.776135 6.337009 31 C 8.971746 9.465374 10.859586 9.086650 7.747188 32 H 1.090032 2.822039 2.660988 2.142790 2.102463 33 H 2.806486 1.089936 3.484961 4.187673 2.615618 34 H 2.790274 1.087136 2.842692 4.260666 3.185927 35 H 2.181264 4.248096 3.548993 1.089177 2.779352 36 H 2.179633 4.265215 2.697909 1.091250 3.456302 37 H 2.165257 4.726004 4.015969 1.091723 2.720104 38 H 3.245597 2.432640 2.777703 3.836755 3.773734 39 H 3.780184 3.907207 2.136761 3.659447 4.977525 40 H 5.179138 5.109462 3.430058 5.606112 6.517077 41 H 5.640305 5.740820 3.429680 5.376337 7.050759 42 H 5.130651 2.882478 3.958719 6.433373 5.683990 43 H 4.962249 5.538805 7.252668 5.810748 3.508463 44 H 6.570343 4.488306 5.168328 7.412775 7.041995 45 H 6.365069 6.987862 8.672268 6.919422 4.861564 46 H 4.651947 5.348348 6.335073 4.736259 3.771490 47 H 8.323987 8.858519 10.513586 8.686386 6.882934 48 H 7.116142 7.649591 8.702154 7.084376 6.177777 16 17 18 19 20 16 C 0.000000 17 C 2.368760 0.000000 18 C 6.718712 6.877881 0.000000 19 C 1.384781 2.784560 8.071905 0.000000 20 C 2.756081 1.392565 8.210546 2.425947 0.000000 21 C 3.817072 4.376804 6.924404 4.593415 5.075689 22 C 6.733661 7.348849 1.372234 8.081031 8.614932 23 C 2.362157 2.382949 8.706462 1.384897 1.384078 24 C 8.004423 7.875134 1.474280 9.349808 9.239985 25 C 5.012576 4.502078 7.331943 5.712391 5.256327 26 C 9.213735 9.233941 2.510597 10.572590 10.594543 27 C 8.226743 7.683663 2.497280 9.524612 9.051387 28 C 10.420592 10.245847 3.783246 11.772828 11.619064 29 C 9.555479 8.867215 3.775839 10.837485 10.224604 30 C 10.580286 10.087527 4.282494 11.899600 11.457284 31 C 11.929644 11.313966 5.709479 13.235684 12.674603 32 H 2.788090 3.880943 4.310420 4.016965 4.854866 33 H 4.154797 4.521516 3.725722 5.490028 5.779312 34 H 2.910760 4.142295 4.885346 4.189414 5.140565 35 H 4.557125 3.833278 4.153751 5.559689 4.966622 36 H 3.338151 3.011164 5.377507 4.110345 3.836537 37 H 4.535920 4.633349 4.303397 5.487339 5.567623 38 H 4.064181 2.953933 4.989870 5.126192 4.275328 39 H 3.351353 1.081003 6.676621 3.865541 2.139530 40 H 2.152458 3.866403 8.723663 1.081909 3.410969 41 H 3.838535 2.163563 8.969594 3.401368 1.082504 42 H 3.719389 4.832809 7.209197 4.418509 5.407087 43 H 7.650965 8.387325 2.216909 8.988095 9.640378 44 H 5.912464 5.081434 8.025976 6.516507 5.751572 45 H 9.323828 9.609858 2.738963 10.684261 10.944640 46 H 7.480974 6.737916 2.696156 8.734900 8.094430 47 H 11.343163 11.269466 4.652477 12.703645 12.640978 48 H 9.900983 8.960304 4.642105 11.130641 10.285694 21 22 23 24 25 21 C 0.000000 22 C 6.967214 0.000000 23 C 5.145269 8.905617 0.000000 24 C 7.936906 2.536868 9.873521 0.000000 25 C 2.108916 7.732131 5.793160 8.041202 0.000000 26 C 9.001434 3.015706 11.172654 1.406077 9.177814 27 C 8.099466 3.783960 9.859200 1.406152 7.851435 28 C 10.051160 4.399117 12.291805 2.429527 10.015603 29 C 9.249376 4.961758 11.105820 2.431045 8.810918 30 C 10.168897 5.214504 12.267601 2.808269 9.853270 31 C 11.400550 6.616500 13.545644 4.235261 10.936013 32 H 4.983936 4.210236 4.878216 5.698673 6.109344 33 H 3.200826 3.902895 6.153007 4.773136 3.873178 34 H 2.649357 4.701824 5.127741 6.160753 4.157132 35 H 6.479633 4.913355 5.698364 4.972333 6.650464 36 H 6.198363 5.794714 4.290368 6.444957 6.708795 37 H 7.046841 4.627286 5.916530 5.375057 7.686258 38 H 3.719320 5.716527 5.173574 5.699588 3.206918 39 H 4.759053 7.336660 3.362835 7.507442 4.440724 40 H 5.094155 8.583953 2.161629 10.063966 6.445762 41 H 5.862031 9.478125 2.145511 9.903212 5.731444 42 H 1.078807 7.051671 5.202041 8.336278 3.165388 43 H 7.704616 1.078414 9.876363 2.941669 8.532189 44 H 3.152310 8.538504 6.416158 8.593659 1.079494 45 H 9.154974 2.714361 11.401344 2.165460 9.556254 46 H 7.484383 4.064038 8.970417 2.151889 7.129057 47 H 10.908484 5.050557 13.273932 3.409157 10.933335 48 H 9.567222 5.903185 11.269644 3.411379 8.904850 26 27 28 29 30 26 C 0.000000 27 C 2.417104 0.000000 28 C 1.385220 2.791484 0.000000 29 C 2.792710 1.386544 2.430652 0.000000 30 C 2.414408 2.413354 1.405305 1.403390 0.000000 31 C 3.718554 3.718295 2.453527 2.452312 1.426994 32 H 6.805505 6.181683 8.082211 7.562771 8.419455 33 H 5.862150 5.088750 6.974136 6.336099 7.184293 34 H 7.194902 6.625618 8.421246 7.939408 8.756489 35 H 6.296315 4.803812 7.253204 5.996669 7.129535 36 H 7.720173 6.462242 8.797961 7.712237 8.800150 37 H 6.509772 5.616297 7.622144 6.871165 7.785243 38 H 7.035076 5.368820 7.905993 6.460840 7.660589 39 H 8.898562 7.137338 9.805089 8.231648 9.513260 40 H 11.226725 10.346216 12.474218 11.684959 12.690399 41 H 11.284266 9.584670 12.237549 10.682500 11.968903 42 H 9.333873 8.656476 10.462067 9.860942 10.707729 43 H 2.902090 4.319732 4.234007 5.313709 5.283204 44 H 9.728678 8.255525 10.456052 9.095111 10.169693 45 H 1.082344 3.405385 2.127169 3.874928 3.387718 46 H 3.396369 1.080956 3.872430 2.139496 3.393113 47 H 2.143415 3.874197 1.082716 3.412623 2.161922 48 H 3.875684 2.145862 3.412807 1.082976 2.159834 31 32 33 34 35 31 C 0.000000 32 H 9.821170 0.000000 33 H 8.503010 3.240773 0.000000 34 H 10.118746 2.618084 1.770549 0.000000 35 H 8.375860 3.057645 4.338861 4.795021 0.000000 36 H 10.087027 2.488423 4.746749 4.535621 1.772960 37 H 9.098783 2.457830 4.880367 4.892521 1.770778 38 H 8.834187 4.058370 2.618667 3.481960 3.555017 39 H 10.672642 4.338781 4.572354 4.607307 3.543643 40 H 14.052188 4.544253 6.161507 4.666571 6.429465 41 H 13.125274 5.828156 6.632206 6.138549 5.516739 42 H 11.984725 4.937415 3.589698 2.551450 6.893637 43 H 6.613300 5.138956 4.739912 5.482484 5.966179 44 H 11.157121 7.048110 4.766435 5.208401 7.263256 45 H 4.578656 6.820671 6.045226 7.202027 6.740699 46 H 4.589054 5.643568 4.608072 6.129121 3.975539 47 H 2.679852 8.946524 7.853389 9.252859 8.261615 48 H 2.677822 8.101903 6.826817 8.463288 6.225304 36 37 38 39 40 36 H 0.000000 37 H 1.767266 0.000000 38 H 4.057907 4.863981 0.000000 39 H 3.190496 4.718153 2.473927 0.000000 40 H 4.908165 6.130689 6.100441 4.947390 0.000000 41 H 4.507324 6.269191 4.818707 2.484063 4.299771 42 H 6.430530 7.202855 4.541257 5.393626 4.703482 43 H 6.823065 5.581693 6.710399 8.396945 9.423587 44 H 7.419886 8.449779 3.738188 4.859602 7.283865 45 H 8.004295 6.698080 7.545593 9.386126 11.250133 46 H 5.666437 5.040889 4.466055 6.131899 9.609881 47 H 9.768404 8.519718 8.931829 10.856960 13.366214 48 H 7.978782 7.301570 6.554278 8.219540 12.035493 41 42 43 44 45 41 H 0.000000 42 H 6.282707 0.000000 43 H 10.523019 7.720895 0.000000 44 H 6.049256 4.179909 9.337889 0.000000 45 H 11.705787 9.367799 2.238247 10.188625 0.000000 46 H 8.579025 8.104842 4.805025 7.507919 4.301072 47 H 13.282144 11.272776 4.674095 11.381053 2.445623 48 H 10.641016 10.265919 6.334347 9.072986 4.957885 46 47 48 46 H 0.000000 47 H 4.955144 0.000000 48 H 2.466877 4.309162 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): 0.2694424 0.0612144 0.0584345 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 3069.3881244873 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 : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.03D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.04D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-127815.chk" B after Tr= -0.005456 0.017517 0.002863 Rot= 0.999999 -0.000876 -0.000087 0.000859 Ang= -0.14 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= 42390243. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2424. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 3494 3313. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2424. Iteration 1 A^-1*A deviation from orthogonality is 2.36D-15 for 1346 326. Error on total polarization charges = 0.02242 SCF Done: E(RB3LYP) = -1795.82539614 A.U. after 13 cycles NFock= 13 Conv=0.85D-08 -V/T= 2.0035 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000466462 -0.000136117 0.000018946 2 9 0.000396211 -0.000506800 -0.000155962 3 9 -0.000087611 -0.000090219 0.000054008 4 8 0.000266777 -0.000162469 0.000476857 5 7 0.000704465 0.000872518 -0.001357152 6 7 0.000588629 0.000318858 0.000251465 7 7 0.001591647 -0.001959419 -0.001456528 8 7 -0.001600193 0.001037081 0.001080004 9 7 -0.000660446 -0.000199472 0.000268452 10 6 -0.000174321 0.000008782 0.000194927 11 6 -0.000288867 0.001102862 -0.000887490 12 6 0.000569552 -0.000157465 -0.000420414 13 6 -0.000184440 0.000621304 -0.000113910 14 6 0.000109084 0.000225952 0.000114286 15 6 0.000518580 0.000362456 0.000036936 16 6 0.000404917 0.000054715 0.000119133 17 6 0.000423609 -0.000241058 0.000385956 18 6 -0.000415951 -0.000145739 -0.000955267 19 6 -0.000500123 -0.000070057 -0.000462961 20 6 -0.000434131 -0.000152994 0.000156484 21 6 0.000283277 0.002063282 -0.002150121 22 6 -0.000336260 0.000009815 0.000387213 23 6 0.000225310 0.000126369 0.000037497 24 6 -0.000118697 0.000180660 -0.000557075 25 6 -0.000543871 -0.002756576 0.003391971 26 6 -0.000325018 0.000166756 -0.000552859 27 6 -0.000498426 -0.000563691 0.001193638 28 6 -0.000381219 0.000201622 -0.000725970 29 6 0.000470844 -0.000158396 0.000849739 30 6 0.000082353 -0.000022943 0.000145991 31 6 0.001343957 0.000366817 -0.000509334 32 1 -0.000896914 -0.000154506 0.000681070 33 1 0.000335901 -0.000186868 -0.000151776 34 1 -0.000082347 -0.000043746 0.000096310 35 1 0.000110777 0.000211486 -0.000039381 36 1 0.000039821 0.000006715 0.000030513 37 1 0.000195907 -0.000088211 -0.000051061 38 1 -0.000203221 -0.000301794 0.000390437 39 1 0.000239261 0.000022852 0.000037917 40 1 0.000059591 0.000042367 -0.000107860 41 1 0.000028884 0.000000293 0.000183987 42 1 -0.000300147 0.000260646 -0.000056620 43 1 -0.000216580 0.000050136 -0.000094862 44 1 -0.000062057 -0.000118660 0.000290743 45 1 -0.000015050 -0.000063095 0.000034522 46 1 -0.000519376 -0.000099598 0.000022225 47 1 0.000142441 0.000099526 -0.000262915 48 1 0.000179934 -0.000033975 0.000138292 ------------------------------------------------------------------- Cartesian Forces: Max 0.003391971 RMS 0.000659240 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003027644 RMS 0.000548430 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= -5.29D-04 DEPred=-8.08D-04 R= 6.55D-01 TightC=F SS= 1.41D+00 RLast= 3.14D-01 DXNew= 2.5227D-01 9.4317D-01 Trust test= 6.55D-01 RLast= 3.14D-01 DXMaxT set to 2.52D-01 ITU= 1 -1 0 Eigenvalues --- 0.00228 0.00250 0.00284 0.00618 0.00744 Eigenvalues --- 0.00926 0.01106 0.01172 0.01397 0.01571 Eigenvalues --- 0.01595 0.01624 0.01695 0.01697 0.01753 Eigenvalues --- 0.01924 0.02042 0.02053 0.02113 0.02118 Eigenvalues --- 0.02137 0.02141 0.02154 0.02156 0.02160 Eigenvalues --- 0.02186 0.02195 0.02206 0.02227 0.02238 Eigenvalues --- 0.02279 0.02284 0.02287 0.02335 0.02439 Eigenvalues --- 0.02490 0.02520 0.02564 0.03543 0.04626 Eigenvalues --- 0.04824 0.04949 0.05390 0.05457 0.05629 Eigenvalues --- 0.05857 0.06364 0.06893 0.09394 0.12830 Eigenvalues --- 0.14358 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16009 0.16090 0.16972 Eigenvalues --- 0.17195 0.18439 0.19179 0.21758 0.22116 Eigenvalues --- 0.22538 0.22798 0.23265 0.23646 0.23866 Eigenvalues --- 0.23947 0.24326 0.24619 0.24818 0.24984 Eigenvalues --- 0.24998 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25363 0.26388 0.27215 0.28183 0.28274 Eigenvalues --- 0.28599 0.30259 0.31566 0.31934 0.34567 Eigenvalues --- 0.34620 0.34738 0.34855 0.34986 0.35086 Eigenvalues --- 0.35297 0.35567 0.35626 0.35636 0.35723 Eigenvalues --- 0.35787 0.35799 0.35842 0.36072 0.36136 Eigenvalues --- 0.36255 0.37242 0.40770 0.41390 0.41865 Eigenvalues --- 0.42207 0.42719 0.43159 0.44974 0.45283 Eigenvalues --- 0.46341 0.46444 0.46648 0.47055 0.47399 Eigenvalues --- 0.47646 0.48021 0.48206 0.48900 0.50618 Eigenvalues --- 0.50909 0.52456 0.52708 0.54136 0.58305 Eigenvalues --- 0.60785 0.65184 1.30019 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 1 RFO step: Lambda=-3.01311790D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.43121 0.22212 0.34667 Iteration 1 RMS(Cart)= 0.03617303 RMS(Int)= 0.00023635 Iteration 2 RMS(Cart)= 0.00044004 RMS(Int)= 0.00000433 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000433 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33187 -0.00025 0.00294 -0.00329 -0.00036 3.33151 R2 3.25227 0.00007 0.00305 -0.00273 0.00032 3.25259 R3 2.57916 0.00003 0.00194 -0.00186 0.00008 2.57925 R4 2.56423 0.00009 -0.00518 0.00510 -0.00009 2.56414 R5 2.68302 -0.00083 -0.00452 0.00327 -0.00125 2.68177 R6 1.84166 -0.00029 -0.00047 0.00035 -0.00012 1.84155 R7 2.57450 -0.00201 -0.00200 -0.00004 -0.00204 2.57246 R8 2.75887 -0.00049 -0.00222 0.00181 -0.00041 2.75846 R9 2.54102 0.00111 0.00345 -0.00216 0.00129 2.54230 R10 2.45280 -0.00052 -0.00308 0.00253 -0.00055 2.45225 R11 2.61630 -0.00128 -0.00226 0.00070 -0.00156 2.61474 R12 2.50071 0.00064 0.00120 -0.00051 0.00069 2.50140 R13 2.50877 -0.00207 -0.00444 0.00237 -0.00206 2.50670 R14 2.56799 -0.00058 -0.00178 0.00092 -0.00085 2.56714 R15 2.18722 -0.00074 -0.00112 0.00077 -0.00035 2.18687 R16 2.97727 -0.00212 -0.00119 -0.00322 -0.00440 2.97286 R17 2.93917 -0.00116 -0.00132 -0.00083 -0.00215 2.93702 R18 2.91964 -0.00054 -0.00120 0.00046 -0.00074 2.91891 R19 2.90954 -0.00026 -0.00062 0.00014 -0.00047 2.90907 R20 2.85927 -0.00064 -0.00142 0.00019 -0.00124 2.85803 R21 2.05986 0.00106 0.00211 -0.00075 0.00136 2.06122 R22 2.05968 0.00026 0.00051 -0.00008 0.00043 2.06011 R23 2.05439 0.00013 0.00063 -0.00023 0.00040 2.05479 R24 2.63777 -0.00034 -0.00103 0.00076 -0.00028 2.63750 R25 2.64565 -0.00062 -0.00075 0.00003 -0.00072 2.64493 R26 2.05825 0.00017 -0.00034 0.00062 0.00028 2.05853 R27 2.06216 -0.00005 0.00028 -0.00034 -0.00006 2.06210 R28 2.06306 0.00014 0.00033 -0.00010 0.00023 2.06329 R29 2.61686 0.00038 0.00004 0.00040 0.00044 2.61730 R30 2.63157 0.00035 -0.00021 0.00060 0.00040 2.63196 R31 2.04280 0.00013 0.00049 -0.00031 0.00018 2.04298 R32 2.59315 0.00059 0.00028 0.00041 0.00069 2.59384 R33 2.78598 -0.00032 -0.00009 -0.00043 -0.00052 2.78546 R34 2.61708 -0.00035 0.00058 -0.00099 -0.00040 2.61668 R35 2.04451 -0.00013 -0.00018 -0.00002 -0.00020 2.04431 R36 2.61553 -0.00021 0.00055 -0.00082 -0.00028 2.61525 R37 2.04564 -0.00018 -0.00016 -0.00012 -0.00029 2.04535 R38 2.03865 -0.00003 0.00039 -0.00042 -0.00004 2.03861 R39 2.03791 -0.00021 -0.00027 -0.00006 -0.00033 2.03757 R40 2.65710 -0.00031 -0.00167 0.00123 -0.00044 2.65666 R41 2.65724 -0.00143 -0.00199 0.00015 -0.00183 2.65541 R42 2.03995 -0.00028 -0.00029 -0.00017 -0.00046 2.03949 R43 2.61769 0.00048 0.00054 0.00004 0.00058 2.61827 R44 2.04533 0.00006 0.00076 -0.00066 0.00011 2.04544 R45 2.62019 0.00066 0.00067 0.00011 0.00078 2.62097 R46 2.04271 0.00041 0.00078 -0.00011 0.00067 2.04338 R47 2.65564 -0.00079 -0.00151 0.00049 -0.00102 2.65462 R48 2.04604 -0.00003 0.00022 -0.00026 -0.00004 2.04599 R49 2.65202 -0.00043 -0.00111 0.00054 -0.00056 2.65146 R50 2.04653 -0.00014 0.00011 -0.00032 -0.00021 2.04632 R51 2.69663 0.00074 0.00222 -0.00115 0.00107 2.69770 A1 1.56036 -0.00056 -0.00218 0.00109 -0.00109 1.55926 A2 1.89255 -0.00083 -0.00000 -0.00195 -0.00196 1.89059 A3 2.10570 -0.00099 -0.00187 0.00070 -0.00117 2.10453 A4 1.90537 0.00054 -0.00062 0.00142 0.00080 1.90617 A5 2.27212 0.00045 0.00248 -0.00212 0.00037 2.27248 A6 1.96549 -0.00010 0.00156 -0.00203 -0.00047 1.96502 A7 1.80331 -0.00240 -0.00332 -0.00199 -0.00532 1.79799 A8 1.80530 -0.00251 -0.00338 -0.00310 -0.00648 1.79881 A9 1.87346 0.00028 0.00007 -0.00245 -0.00238 1.87108 A10 1.90490 -0.00068 -0.00149 -0.00056 -0.00205 1.90285 A11 1.92234 0.00021 0.00128 0.00146 0.00274 1.92508 A12 1.92170 -0.00021 0.00040 -0.00186 -0.00147 1.92023 A13 1.90869 -0.00040 -0.00320 0.00443 0.00122 1.90991 A14 1.93188 0.00078 0.00286 -0.00107 0.00179 1.93367 A15 1.95111 0.00038 -0.00251 0.00227 -0.00023 1.95089 A16 1.98673 -0.00064 -0.00313 -0.00072 -0.00383 1.98290 A17 1.85190 -0.00008 0.00082 -0.00005 0.00075 1.85266 A18 1.92332 -0.00000 -0.00151 0.00034 -0.00114 1.92218 A19 1.88357 0.00014 0.00491 -0.00123 0.00368 1.88725 A20 1.86067 0.00024 0.00222 -0.00085 0.00137 1.86204 A21 1.96383 -0.00135 -0.00161 -0.00085 -0.00246 1.96137 A22 1.88415 0.00051 0.00102 0.00056 0.00160 1.88575 A23 1.87117 0.00050 0.00238 -0.00188 0.00051 1.87168 A24 1.89969 -0.00012 -0.00460 0.00288 -0.00172 1.89797 A25 1.94367 0.00060 0.00087 0.00047 0.00134 1.94501 A26 1.89950 -0.00011 0.00214 -0.00128 0.00087 1.90037 A27 2.15357 -0.00034 0.00028 -0.00077 -0.00048 2.15309 A28 2.10809 0.00014 -0.00075 0.00096 0.00022 2.10831 A29 2.02152 0.00020 0.00041 -0.00018 0.00024 2.02176 A30 1.93703 -0.00029 -0.00525 0.00390 -0.00135 1.93568 A31 1.93260 0.00004 0.00040 -0.00009 0.00031 1.93291 A32 1.91231 0.00014 0.00173 -0.00110 0.00063 1.91295 A33 1.89900 0.00010 0.00117 -0.00107 0.00010 1.89910 A34 1.89496 0.00002 0.00087 -0.00109 -0.00022 1.89475 A35 1.88683 0.00001 0.00123 -0.00069 0.00055 1.88738 A36 1.97549 0.00063 0.00064 0.00063 0.00127 1.97676 A37 2.10066 -0.00017 0.00142 -0.00170 -0.00026 2.10040 A38 2.20608 -0.00045 -0.00184 0.00093 -0.00089 2.20519 A39 2.08617 -0.00030 -0.00089 0.00043 -0.00046 2.08572 A40 2.03091 0.00038 0.00092 -0.00031 0.00061 2.03152 A41 2.16609 -0.00009 -0.00003 -0.00011 -0.00014 2.16595 A42 2.13683 -0.00013 -0.00077 0.00053 -0.00024 2.13659 A43 2.06552 -0.00014 -0.00368 0.00317 -0.00051 2.06502 A44 2.08080 0.00027 0.00445 -0.00371 0.00074 2.08154 A45 1.99662 0.00000 -0.00051 0.00050 -0.00001 1.99661 A46 2.08717 -0.00124 -0.00426 0.00139 -0.00288 2.08429 A47 2.19940 0.00123 0.00477 -0.00188 0.00289 2.20228 A48 2.04289 -0.00001 0.00096 -0.00088 0.00008 2.04297 A49 2.11250 0.00003 0.00058 -0.00048 0.00010 2.11260 A50 2.12780 -0.00002 -0.00154 0.00136 -0.00018 2.12762 A51 2.06355 0.00008 0.00174 -0.00147 0.00027 2.06382 A52 2.11850 -0.00002 0.00112 -0.00110 0.00002 2.11852 A53 2.10114 -0.00007 -0.00286 0.00256 -0.00029 2.10084 A54 1.92192 0.00134 0.00261 0.00091 0.00352 1.92544 A55 2.14736 -0.00027 -0.00018 -0.00023 -0.00041 2.14695 A56 2.21387 -0.00107 -0.00242 -0.00070 -0.00312 2.21075 A57 1.92677 0.00003 0.00049 -0.00019 0.00030 1.92707 A58 2.10227 -0.00011 0.00062 -0.00106 -0.00044 2.10183 A59 2.25413 0.00008 -0.00111 0.00126 0.00015 2.25428 A60 2.06613 -0.00009 0.00078 -0.00093 -0.00015 2.06598 A61 2.08155 0.00014 0.00154 -0.00118 0.00037 2.08192 A62 2.13550 -0.00006 -0.00232 0.00210 -0.00022 2.13528 A63 2.11671 0.00128 0.00387 -0.00087 0.00300 2.11971 A64 2.09790 -0.00105 -0.00380 0.00138 -0.00242 2.09548 A65 2.06857 -0.00023 -0.00007 -0.00051 -0.00058 2.06799 A66 1.98884 0.00303 0.00472 0.00278 0.00750 1.99634 A67 2.13011 -0.00138 -0.00182 -0.00145 -0.00328 2.12684 A68 2.16422 -0.00164 -0.00289 -0.00132 -0.00421 2.16001 A69 2.11197 0.00014 0.00009 0.00024 0.00033 2.11230 A70 2.10156 -0.00009 -0.00086 0.00060 -0.00027 2.10129 A71 2.06964 -0.00005 0.00077 -0.00084 -0.00007 2.06957 A72 2.11241 -0.00002 -0.00127 0.00110 -0.00017 2.11224 A73 2.08112 -0.00033 -0.00328 0.00208 -0.00120 2.07992 A74 2.08966 0.00035 0.00456 -0.00318 0.00137 2.09103 A75 2.09113 0.00032 0.00158 -0.00076 0.00083 2.09196 A76 2.09567 0.00016 0.00185 -0.00108 0.00077 2.09644 A77 2.09637 -0.00048 -0.00343 0.00184 -0.00160 2.09477 A78 2.09037 0.00057 0.00286 -0.00141 0.00145 2.09182 A79 2.09739 -0.00009 0.00039 -0.00040 -0.00001 2.09738 A80 2.09542 -0.00048 -0.00326 0.00181 -0.00145 2.09398 A81 2.09191 -0.00078 -0.00319 0.00133 -0.00186 2.09005 A82 2.09533 0.00032 0.00093 -0.00016 0.00077 2.09610 A83 2.09595 0.00046 0.00226 -0.00117 0.00109 2.09704 A84 3.14102 0.00004 0.00011 0.00049 0.00060 3.14162 A85 3.14090 0.00001 -0.00001 0.00054 0.00052 3.14142 D1 0.00853 0.00004 -0.00016 0.00141 0.00125 0.00978 D2 3.10629 0.00009 0.00587 -0.00173 0.00413 3.11042 D3 -0.00401 -0.00009 -0.00082 -0.00215 -0.00297 -0.00698 D4 3.13277 -0.00005 -0.00032 -0.00127 -0.00159 3.13118 D5 -2.76704 0.00009 0.00875 -0.00198 0.00677 -2.76026 D6 -0.68463 -0.00038 0.00845 -0.00592 0.00254 -0.68209 D7 1.43963 0.00029 0.01186 -0.00668 0.00518 1.44481 D8 3.13806 0.00006 -0.00145 0.00248 0.00102 3.13908 D9 -0.00591 0.00019 0.00160 0.00374 0.00535 -0.00056 D10 -1.02833 0.00054 0.00327 0.00955 0.01281 -1.01551 D11 1.06826 -0.00010 -0.00275 0.01298 0.01023 1.07849 D12 3.11212 0.00031 0.00155 0.01080 0.01234 3.12446 D13 2.11620 0.00039 -0.00051 0.00798 0.00746 2.12367 D14 -2.07039 -0.00025 -0.00653 0.01141 0.00488 -2.06551 D15 -0.02653 0.00015 -0.00223 0.00923 0.00699 -0.01954 D16 0.00183 -0.00016 -0.00133 -0.00388 -0.00522 -0.00339 D17 -3.13159 -0.00013 -0.00319 -0.00075 -0.00394 -3.13553 D18 3.14074 -0.00002 0.00211 -0.00245 -0.00034 3.14040 D19 0.00733 0.00000 0.00026 0.00068 0.00094 0.00827 D20 -0.01055 0.00003 0.00109 -0.00023 0.00086 -0.00969 D21 -3.10515 -0.00004 -0.00545 0.00321 -0.00225 -3.10741 D22 0.00752 -0.00011 -0.00179 -0.00151 -0.00329 0.00422 D23 -3.13355 -0.00002 -0.00035 0.00010 -0.00025 -3.13380 D24 0.00820 -0.00013 -0.00137 -0.00246 -0.00384 0.00437 D25 -3.13698 -0.00009 -0.00204 -0.00017 -0.00221 -3.13919 D26 0.00299 0.00007 0.00045 0.00221 0.00266 0.00565 D27 3.13602 0.00005 0.00240 -0.00106 0.00134 3.13736 D28 -0.00720 0.00004 0.00061 0.00023 0.00084 -0.00636 D29 3.13806 -0.00000 0.00129 -0.00211 -0.00082 3.13725 D30 -0.95466 0.00003 0.03054 -0.00005 0.03050 -0.92416 D31 1.23865 -0.00017 0.02397 0.00172 0.02568 1.26433 D32 -3.00386 -0.00029 0.02549 0.00025 0.02574 -2.97812 D33 -3.02626 0.00080 0.03206 0.00310 0.03516 -2.99110 D34 -0.83295 0.00060 0.02549 0.00487 0.03035 -0.80260 D35 1.20773 0.00048 0.02701 0.00340 0.03041 1.23814 D36 1.13062 0.00023 0.03032 0.00275 0.03308 1.16369 D37 -2.95926 0.00002 0.02375 0.00452 0.02827 -2.93099 D38 -0.91858 -0.00009 0.02527 0.00305 0.02832 -0.89026 D39 1.13923 -0.00005 -0.00769 0.01503 0.00733 1.14656 D40 -0.94836 0.00023 -0.00491 0.01293 0.00802 -0.94034 D41 -3.04249 0.00007 -0.00513 0.01235 0.00722 -3.03527 D42 -3.09173 -0.00024 -0.00826 0.01064 0.00238 -3.08935 D43 1.10386 0.00005 -0.00548 0.00854 0.00307 1.10693 D44 -0.99027 -0.00012 -0.00569 0.00796 0.00227 -0.98799 D45 -0.97925 -0.00037 -0.01013 0.01425 0.00412 -0.97513 D46 -3.06684 -0.00008 -0.00735 0.01215 0.00480 -3.06204 D47 1.12222 -0.00025 -0.00757 0.01158 0.00401 1.12622 D48 -3.08018 -0.00037 -0.02496 -0.00796 -0.03293 -3.11310 D49 0.06368 -0.00009 -0.01640 -0.01079 -0.02719 0.03649 D50 1.14815 -0.00059 -0.02388 -0.00850 -0.03238 1.11577 D51 -1.99118 -0.00032 -0.01532 -0.01133 -0.02665 -2.01782 D52 -0.97202 -0.00057 -0.02411 -0.00840 -0.03251 -1.00454 D53 2.17184 -0.00030 -0.01555 -0.01122 -0.02678 2.14506 D54 1.13892 -0.00028 -0.00486 -0.00601 -0.01088 1.12804 D55 -0.97206 -0.00024 -0.00310 -0.00721 -0.01031 -0.98238 D56 -3.05175 -0.00036 -0.00597 -0.00561 -0.01159 -3.06333 D57 -1.08885 0.00027 0.00234 -0.00708 -0.00474 -1.09360 D58 3.08335 0.00032 0.00410 -0.00829 -0.00418 3.07917 D59 1.00367 0.00020 0.00123 -0.00668 -0.00545 0.99822 D60 -3.11421 -0.00009 -0.00230 -0.00555 -0.00785 -3.12206 D61 1.05800 -0.00004 -0.00054 -0.00676 -0.00729 1.05071 D62 -1.02169 -0.00016 -0.00341 -0.00515 -0.00856 -1.03025 D63 1.92851 -0.00019 -0.00166 -0.00113 -0.00279 1.92572 D64 -1.26314 -0.00009 0.00529 -0.00473 0.00056 -1.26258 D65 -2.14673 -0.00018 -0.00865 0.00164 -0.00701 -2.15374 D66 0.94480 -0.00009 -0.00170 -0.00196 -0.00366 0.94114 D67 -0.10707 0.00012 -0.00235 -0.00012 -0.00247 -0.10954 D68 2.98447 0.00021 0.00460 -0.00372 0.00088 2.98535 D69 0.00734 -0.00024 0.00128 -0.00232 -0.00104 0.00630 D70 -3.13855 0.00012 0.00472 -0.00201 0.00271 -3.13584 D71 -3.13642 -0.00050 -0.00690 0.00038 -0.00652 3.14025 D72 0.00088 -0.00014 -0.00346 0.00069 -0.00277 -0.00189 D73 3.13791 -0.00007 -0.00422 0.00234 -0.00189 3.13602 D74 0.00522 -0.00013 -0.00501 0.00318 -0.00184 0.00339 D75 -0.00158 0.00019 0.00372 -0.00028 0.00344 0.00186 D76 -3.13427 0.00013 0.00293 0.00056 0.00349 -3.13078 D77 3.13785 0.00036 0.00439 -0.00028 0.00411 -3.14123 D78 -0.00189 0.00028 0.00346 -0.00041 0.00305 0.00115 D79 0.00043 0.00001 0.00105 -0.00058 0.00047 0.00089 D80 -3.13931 -0.00006 0.00012 -0.00071 -0.00059 -3.13991 D81 0.00095 -0.00010 -0.00164 -0.00019 -0.00183 -0.00088 D82 -3.13873 -0.00007 -0.00183 0.00085 -0.00098 -3.13971 D83 3.13356 -0.00004 -0.00088 -0.00101 -0.00189 3.13167 D84 -0.00612 -0.00001 -0.00107 0.00003 -0.00104 -0.00716 D85 -0.00088 0.00013 0.00163 0.00252 0.00416 0.00328 D86 -3.13712 0.00008 0.00107 0.00155 0.00262 -3.13450 D87 3.14015 0.00004 0.00007 0.00080 0.00087 3.14102 D88 0.00391 -0.00001 -0.00049 -0.00017 -0.00066 0.00325 D89 -3.02373 -0.00005 0.00150 -0.00381 -0.00231 -3.02603 D90 0.11981 -0.00008 0.00124 -0.00442 -0.00318 0.11663 D91 0.11846 0.00004 0.00313 -0.00200 0.00113 0.11959 D92 -3.02119 0.00001 0.00287 -0.00261 0.00025 -3.02094 D93 -3.14070 -0.00004 -0.00046 -0.00041 -0.00088 -3.14157 D94 -0.00114 0.00009 0.00131 0.00005 0.00136 0.00022 D95 -0.00098 0.00004 0.00048 -0.00028 0.00019 -0.00078 D96 3.13859 0.00017 0.00225 0.00018 0.00243 3.14102 D97 3.14003 0.00008 0.00077 0.00079 0.00155 3.14158 D98 0.00048 -0.00005 -0.00102 0.00032 -0.00070 -0.00022 D99 -0.00346 0.00005 0.00096 -0.00025 0.00071 -0.00275 D100 3.14018 -0.00008 -0.00083 -0.00072 -0.00154 3.13864 D101 -3.13538 -0.00002 0.00023 -0.00072 -0.00049 -3.13588 D102 0.01257 0.00001 0.00149 -0.00139 0.00010 0.01267 D103 0.00430 0.00001 0.00049 -0.00012 0.00037 0.00467 D104 -3.13093 0.00003 0.00175 -0.00079 0.00096 -3.12997 D105 3.13670 0.00001 -0.00048 0.00079 0.00030 3.13701 D106 -0.00327 0.00001 -0.00098 0.00125 0.00027 -0.00300 D107 -0.00300 -0.00002 -0.00075 0.00019 -0.00055 -0.00355 D108 3.14022 -0.00002 -0.00124 0.00066 -0.00059 3.13963 D109 -0.00262 -0.00000 0.00001 -0.00008 -0.00006 -0.00268 D110 -3.14078 0.00001 0.00052 -0.00017 0.00035 -3.14042 D111 3.13273 -0.00002 -0.00123 0.00058 -0.00065 3.13209 D112 -0.00543 -0.00001 -0.00072 0.00049 -0.00023 -0.00566 D113 0.00003 0.00002 0.00050 -0.00007 0.00043 0.00046 D114 -3.13956 -0.00001 -0.00009 -0.00012 -0.00021 -3.13977 D115 3.14000 0.00002 0.00100 -0.00053 0.00046 3.14046 D116 0.00040 -0.00001 0.00041 -0.00058 -0.00018 0.00023 D117 -0.00044 -0.00000 -0.00027 0.00020 -0.00007 -0.00051 D118 3.14102 0.00002 0.00037 0.00023 0.00060 -3.14156 D119 3.13772 -0.00002 -0.00076 0.00028 -0.00048 3.13724 D120 -0.00400 0.00001 -0.00013 0.00032 0.00019 -0.00381 D121 0.00172 -0.00001 0.00001 -0.00013 -0.00011 0.00160 D122 -3.13974 -0.00003 -0.00062 -0.00016 -0.00078 -3.14053 D123 3.14132 0.00002 0.00060 -0.00008 0.00052 -3.14135 D124 -0.00015 -0.00000 -0.00003 -0.00011 -0.00014 -0.00029 Item Value Threshold Converged? Maximum Force 0.003028 0.000450 NO RMS Force 0.000548 0.000300 NO Maximum Displacement 0.142595 0.001800 NO RMS Displacement 0.036136 0.001200 NO Predicted change in Energy=-1.523952D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756267 -1.690852 2.560313 2 9 0 -3.580184 -1.156785 1.749759 3 9 0 -7.062845 -1.203930 -1.393409 4 8 0 -0.921189 0.292967 -1.309688 5 7 0 -2.146710 2.084166 0.699992 6 7 0 1.563460 -1.008094 0.219121 7 7 0 -1.831351 2.810525 -0.407279 8 7 0 -3.471993 3.830455 0.754726 9 7 0 8.721962 0.909295 -1.612929 10 6 0 -1.589308 -0.201538 -0.159460 11 6 0 -0.886676 -1.550347 0.242902 12 6 0 -1.451287 0.834199 0.991083 13 6 0 -3.076274 -0.471955 -0.478295 14 6 0 -0.811542 -2.530689 -0.941611 15 6 0 0.485629 -1.360981 0.849766 16 6 0 -3.992734 -0.932724 0.468161 17 6 0 -3.580875 -0.269875 -1.768074 18 6 0 2.672088 -0.962561 1.045791 19 6 0 -5.327166 -1.186392 0.197585 20 6 0 -4.913586 -0.509072 -2.094398 21 6 0 -3.127894 2.709669 1.375221 22 6 0 2.419517 -1.300022 2.352068 23 6 0 -5.760254 -0.964050 -1.098700 24 6 0 3.977322 -0.568577 0.485588 25 6 0 -2.654727 3.844098 -0.330323 26 6 0 5.155115 -0.639419 1.249909 27 6 0 4.064769 -0.108563 -0.839280 28 6 0 6.376433 -0.260452 0.716569 29 6 0 5.281694 0.272403 -1.384812 30 6 0 6.448329 0.199860 -0.608690 31 6 0 7.704053 0.591589 -1.163335 32 1 0 -1.511749 -1.999222 1.015905 33 1 0 -0.394511 1.060924 1.133468 34 1 0 -1.857307 0.449100 1.923379 35 1 0 -0.179260 -2.133993 -1.735010 36 1 0 -1.805953 -2.723575 -1.347436 37 1 0 -0.391710 -3.480664 -0.604838 38 1 0 -1.085261 1.251612 -1.370830 39 1 0 -2.902943 0.076993 -2.535451 40 1 0 -5.995377 -1.541682 0.970604 41 1 0 -5.285647 -0.348695 -3.098060 42 1 0 -3.544759 2.327936 2.294072 43 1 0 3.098361 -1.338307 3.188909 44 1 0 -2.660796 4.624334 -1.075963 45 1 0 5.125006 -0.999376 2.270259 46 1 0 3.165984 -0.051363 -1.437732 47 1 0 7.274534 -0.322027 1.318105 48 1 0 5.332949 0.626472 -2.406871 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443763 0.000000 3 F 8.775392 4.691551 0.000000 4 O 4.661148 4.304910 6.321997 0.000000 5 N 5.112614 3.696028 6.273937 2.957889 0.000000 6 N 2.568832 5.368616 8.777912 3.194292 4.853728 7 N 5.980365 4.842601 6.667595 2.825038 1.361285 8 N 7.184925 5.086685 6.546276 4.825166 2.192920 9 N 9.361037 12.919719 15.927148 9.667584 11.173985 10 C 3.888051 2.919110 5.699739 1.419134 2.504755 11 C 2.844186 3.111349 6.398639 2.410297 3.873797 12 C 3.702925 3.011945 6.428791 2.422288 1.459714 13 C 5.040557 2.384773 4.155233 2.433251 2.964154 14 C 3.927699 4.098349 6.406496 2.849655 5.076852 15 C 1.762960 4.169235 7.876291 3.062339 4.338281 16 C 5.244508 1.364879 3.600635 3.754658 3.544458 17 C 6.290063 3.627914 3.624492 2.756962 3.699958 18 C 2.548442 6.294775 10.038768 4.476189 5.711649 19 C 6.545618 2.337107 2.354602 4.886001 4.589582 20 C 7.430354 4.120078 2.365064 4.147079 4.710532 21 C 5.987966 3.910794 6.202048 4.233052 1.345329 22 C 1.721196 6.031559 10.195735 5.206379 5.918827 23 C 7.508772 3.592154 1.356886 5.004114 5.058124 24 C 3.992390 7.685051 11.216933 5.287786 6.677333 25 C 7.115218 5.494729 6.785591 4.071221 2.101664 26 C 4.708773 8.764872 12.513367 6.659006 7.812616 27 C 5.000705 8.139238 11.195118 5.024170 6.764605 28 C 6.085368 10.050130 13.636581 7.593897 8.839766 29 C 6.316476 9.507943 12.432508 6.203372 7.925280 30 C 6.783579 10.391046 13.606551 7.403368 8.895951 31 C 8.206511 11.784606 14.877436 8.631651 10.135941 32 H 2.761192 2.350886 6.103437 3.318324 4.144519 33 H 3.306425 3.930212 7.482069 2.614605 2.074880 34 H 3.437418 2.361634 6.389930 3.369483 2.062492 35 H 4.418301 4.966370 6.954527 2.573226 5.252900 36 H 4.785602 3.898120 5.472325 3.143844 5.236645 37 H 3.813064 4.594661 7.092912 3.875235 5.979125 38 H 5.244349 4.665093 6.462329 0.974504 2.471462 39 H 6.517814 4.510420 4.499978 2.340190 3.881846 40 H 6.937875 2.566785 2.615745 5.857734 5.294549 41 H 8.385898 5.202208 2.606855 4.760094 5.495175 42 H 5.892398 3.527154 6.200688 4.900133 2.134258 43 H 2.450474 6.834256 11.147456 6.249416 6.739347 44 H 8.048627 6.500102 7.310777 4.673500 3.141776 45 H 4.432624 8.722158 12.728237 7.144413 8.053063 46 H 4.947628 7.542735 10.293654 4.103650 6.111879 47 H 6.775291 10.895322 14.618156 8.628638 9.743288 48 H 7.140653 9.995075 12.571125 6.358402 8.229384 6 7 8 9 10 6 N 0.000000 7 N 5.147716 0.000000 8 N 7.003872 2.254377 0.000000 9 N 7.633933 10.790769 12.760545 0.000000 10 C 3.276249 3.031918 4.542819 10.472288 0.000000 11 C 2.509536 4.509141 5.991565 10.090583 1.573172 12 C 3.616444 2.450659 3.621694 10.501500 1.554204 13 C 4.722390 3.511347 4.493069 11.932880 1.544620 14 C 3.050612 5.463890 7.100684 10.157355 2.577135 15 C 1.297676 4.934575 6.528615 8.891355 2.582288 16 C 5.562284 4.410203 4.800122 13.014894 2.589401 17 C 5.564000 3.794926 4.815504 12.360190 2.560985 18 C 1.383659 6.052153 7.797913 6.868305 4.493471 19 C 6.892966 5.344336 5.377809 14.319492 3.881881 20 C 6.895906 4.833867 5.387689 13.717570 3.858677 21 C 6.096486 2.206468 1.326491 12.352711 3.632853 22 C 2.316790 6.525372 7.973907 7.766794 4.856451 23 C 7.441464 5.491972 5.626598 14.611927 4.342854 24 C 2.467976 6.779103 8.655415 5.394394 5.615886 25 C 6.452811 1.323685 1.358471 11.818934 4.187062 26 C 3.754788 7.966123 9.728925 4.828742 6.904007 27 C 2.861104 6.593325 8.652138 4.829494 5.695558 28 C 4.896032 8.835251 10.664355 3.506619 8.013983 29 C 4.247062 7.615316 9.688363 3.506154 6.995482 30 C 5.099644 8.683850 10.651427 2.584802 8.060182 31 C 6.494386 9.819330 11.792931 1.157243 9.381011 32 H 3.327779 5.026059 6.155965 10.958972 2.149225 33 H 2.991742 2.738524 4.157480 9.522382 2.166337 34 H 4.090178 3.317977 3.925115 11.164147 2.198493 35 H 2.850149 5.379641 7.253655 9.407883 2.864433 36 H 4.092667 5.613448 7.081672 11.140253 2.796228 37 H 3.258097 6.456830 8.049162 10.165973 3.519271 38 H 3.827524 1.978710 4.106691 9.816182 1.957837 39 H 5.358530 3.626241 5.023700 11.691116 2.729203 40 H 7.614818 6.178946 5.939186 15.142060 4.741990 41 H 7.638637 5.399364 5.966456 14.142180 4.724399 42 H 6.444255 3.235113 2.152312 12.951820 4.030118 43 H 3.359255 7.378851 8.706945 7.728793 5.871802 44 H 7.158620 2.103573 2.153998 11.985701 5.027635 45 H 4.109970 8.371109 9.976598 5.626745 7.184852 46 H 2.495713 5.850265 7.996132 5.641139 4.926392 47 H 5.856178 9.782995 11.534658 3.493159 8.986958 48 H 4.876134 7.752139 9.888792 3.492240 7.324896 11 12 13 14 15 11 C 0.000000 12 C 2.562151 0.000000 13 C 2.545072 2.550626 0.000000 14 C 1.539411 3.932817 3.095490 0.000000 15 C 1.512404 2.930943 3.904007 2.501979 0.000000 16 C 3.174870 3.139175 1.395703 3.828960 4.514949 17 C 3.597546 3.656100 1.399638 3.669267 4.957827 18 C 3.695257 4.498173 5.967177 4.306329 2.231091 19 C 4.455611 4.442394 2.456369 4.847242 5.851872 20 C 4.771082 4.828259 2.447219 4.716208 6.208492 21 C 4.944991 2.544791 3.682515 6.180174 5.468441 22 C 3.929651 4.624965 6.237016 4.775207 2.449602 23 C 5.088752 5.115475 2.798357 5.193147 6.554779 24 C 4.968022 5.629662 7.119805 5.368426 3.598951 25 C 5.705666 3.500554 4.339115 6.664002 6.192519 26 C 6.192503 6.773706 8.412521 6.631792 4.741821 27 C 5.269408 5.887775 7.159390 5.445693 4.151104 28 C 7.391951 7.908654 9.530273 7.718194 5.994203 29 C 6.634806 7.161949 8.439874 6.721702 5.537465 30 C 7.588856 8.084899 9.549157 7.763534 6.333807 31 C 8.964709 9.408540 10.854301 9.072659 7.744078 32 H 1.090752 2.834175 2.648192 2.145837 2.103443 33 H 2.802512 1.090162 3.484158 4.168879 2.592443 34 H 2.786380 1.087350 2.846447 4.263910 3.149347 35 H 2.180187 4.226085 3.568528 1.089326 2.778613 36 H 2.179612 4.272261 2.727437 1.091216 3.454809 37 H 2.165590 4.720986 4.034256 1.091845 2.716367 38 H 3.239527 2.426281 2.780546 3.816406 3.771523 39 H 3.799054 3.888073 2.136183 3.703281 5.000989 40 H 5.160276 5.127766 3.429983 5.613095 6.484650 41 H 5.653047 5.729105 3.429240 5.424849 7.065245 42 H 5.129696 2.882994 3.967983 6.445646 5.651385 43 H 4.960286 5.499956 7.233607 5.811222 3.506917 44 H 6.558475 4.483383 5.148009 7.391356 7.030820 45 H 6.368208 6.945928 8.665663 6.921245 4.865427 46 H 4.636328 5.291744 6.329550 4.713164 3.759262 47 H 8.322871 8.808164 10.506606 8.681540 6.883894 48 H 7.102364 7.590461 8.697182 7.061829 6.168644 16 17 18 19 20 16 C 0.000000 17 C 2.368490 0.000000 18 C 6.689873 6.891820 0.000000 19 C 1.385015 2.784483 8.047212 0.000000 20 C 2.755751 1.392775 8.222462 2.425489 0.000000 21 C 3.851978 4.354673 6.872669 4.626329 5.058384 22 C 6.693353 7.351290 1.372600 8.041505 8.612262 23 C 2.362236 2.383198 8.700760 1.384686 1.383932 24 C 7.978390 7.892690 1.474004 9.329423 9.257867 25 C 5.024528 4.455295 7.305656 5.720704 5.211957 26 C 9.185876 9.249990 2.512272 10.549161 10.610378 27 C 8.204389 7.703541 2.494467 9.510270 9.074502 28 C 10.393906 10.262627 3.784642 11.751635 11.637348 29 C 9.534194 8.887411 3.773991 10.824969 10.249777 30 C 10.557375 10.106916 4.283518 11.884193 11.480549 31 C 11.907987 11.333906 5.711068 13.222178 12.699730 32 H 2.755491 3.875882 4.310458 3.985944 4.844278 33 H 4.167071 4.510309 3.675079 5.500672 5.771139 34 H 2.930383 4.136959 4.824766 4.206319 5.138236 35 H 4.565041 3.879047 4.151541 5.579767 5.018303 36 H 3.359397 3.057437 5.374157 4.141130 3.888361 37 H 4.539901 4.672585 4.295611 5.501481 5.612175 38 H 4.075121 2.949714 4.986009 5.137854 4.275468 39 H 3.350950 1.081100 6.707230 3.865551 2.140253 40 H 2.152639 3.866221 8.687115 1.081802 3.410395 41 H 3.838053 2.163637 8.992990 3.400696 1.082352 42 H 3.763847 4.821925 7.143861 4.463489 5.401942 43 H 7.605958 8.386024 2.217171 8.942069 9.632873 44 H 5.919399 5.027808 8.009675 6.518895 5.697730 45 H 9.294363 9.624586 2.741803 10.657338 10.957370 46 H 7.460327 6.758475 2.691116 8.723311 8.119123 47 H 11.315772 11.285704 4.654777 12.680912 12.658216 48 H 9.882574 8.981523 4.639621 11.122397 10.313999 21 22 23 24 25 21 C 0.000000 22 C 6.914161 0.000000 23 C 5.152263 8.884218 0.000000 24 C 7.875433 2.538802 9.873537 0.000000 25 C 2.102307 7.707473 5.775205 8.007589 0.000000 26 C 8.935342 3.022358 11.169899 1.405846 9.142904 27 C 8.036220 3.783005 9.865608 1.405181 7.812438 28 C 9.979362 4.405989 12.291843 2.429820 9.975227 29 C 9.180371 4.962746 11.114642 2.430438 8.766739 30 C 10.096489 5.219871 12.273723 2.809594 9.809362 31 C 11.325264 6.622882 13.554031 4.237152 10.889309 32 H 4.991462 4.210590 4.857255 5.697182 6.104353 33 H 3.201279 3.870117 6.154209 4.710408 3.872637 34 H 2.650480 4.640520 5.134486 6.094736 4.152236 35 H 6.467537 4.914606 5.737695 4.965758 6.621077 36 H 6.219367 5.793741 4.335238 6.438188 6.699945 37 H 7.051777 4.626174 5.949664 5.362622 7.671293 38 H 3.720091 5.714392 5.180614 5.691144 3.204195 39 H 4.719633 7.356126 3.363369 7.541981 4.372102 40 H 5.143944 8.530960 2.161240 10.031794 6.469852 41 H 5.832644 9.485698 2.145077 9.934459 5.671122 42 H 1.078789 6.981263 5.220775 8.260878 3.158854 43 H 7.644725 1.078238 9.848792 2.944996 8.505312 44 H 3.145223 8.524024 6.390398 8.571428 1.079252 45 H 9.092220 2.723371 11.394736 2.165137 9.526097 46 H 7.426231 4.059427 8.979180 2.150567 7.090955 47 H 10.835356 5.059322 13.272484 3.409616 10.893307 48 H 9.498936 5.903131 11.282740 3.410599 8.858224 26 27 28 29 30 26 C 0.000000 27 C 2.415652 0.000000 28 C 1.385526 2.790614 0.000000 29 C 2.790913 1.386956 2.428619 0.000000 30 C 2.414784 2.414468 1.404766 1.403091 0.000000 31 C 3.719706 3.720163 2.454096 2.453315 1.427559 32 H 6.808150 6.173642 8.083089 7.554772 8.416538 33 H 5.805435 5.014440 6.911260 6.259616 7.113438 34 H 7.128289 6.558525 8.351905 7.870240 8.686604 35 H 6.292778 4.787116 7.245516 5.977909 7.116207 36 H 7.716630 6.446851 8.790821 7.694935 8.787798 37 H 6.502310 5.593410 7.610758 6.846998 7.767394 38 H 7.027558 5.353077 7.894330 6.441829 7.644738 39 H 8.931657 7.173593 9.838512 8.267432 9.548497 40 H 11.190423 10.321629 12.440569 11.662384 12.663844 41 H 11.313659 9.622371 12.270423 10.723324 12.007667 42 H 9.251123 8.582501 10.373924 9.780883 10.621513 43 H 2.911770 4.321171 4.244996 5.317918 5.292448 44 H 9.705939 8.227366 10.428126 9.061889 10.137577 45 H 1.082400 3.403951 2.127446 3.873179 3.387875 46 H 3.394977 1.081310 3.871913 2.140993 3.394733 47 H 2.144137 3.873302 1.082692 3.410355 2.160445 48 H 3.873777 2.146136 3.410479 1.082865 2.158593 31 32 33 34 35 31 C 0.000000 32 H 9.817963 0.000000 33 H 8.431033 3.259838 0.000000 34 H 10.048269 2.633856 1.771458 0.000000 35 H 8.360756 3.059612 4.299069 4.782470 0.000000 36 H 10.072955 2.489302 4.740199 4.557053 1.773119 37 H 9.079457 2.464947 4.862894 4.897233 1.770860 38 H 8.816503 4.055406 2.604805 3.477340 3.523604 39 H 10.707748 4.342605 4.552068 4.594887 3.598279 40 H 14.027791 4.507140 6.178170 4.689842 6.441924 41 H 13.166609 5.821620 6.619371 6.132279 5.578564 42 H 11.895559 4.948853 3.588368 2.552437 6.889768 43 H 6.624117 5.139247 4.709702 5.418028 5.968324 44 H 11.122084 7.040435 4.766081 5.203291 7.229616 45 H 4.579543 6.827856 6.000183 7.139405 6.742757 46 H 4.591595 5.629892 4.530494 6.064733 3.951757 47 H 2.678941 8.950032 7.794927 9.184308 8.256136 48 H 2.677636 8.090708 6.747336 8.395374 6.201291 36 37 38 39 40 36 H 0.000000 37 H 1.767688 0.000000 38 H 4.040056 4.843778 0.000000 39 H 3.233875 4.763453 2.457649 0.000000 40 H 4.931677 6.135368 6.115067 4.947290 0.000000 41 H 4.562127 6.322658 4.815345 2.484958 4.298948 42 H 6.465430 7.217010 4.543029 5.366840 4.767709 43 H 6.822733 5.582365 6.708322 8.413502 9.362601 44 H 7.402447 8.429810 3.734235 4.781950 7.302577 45 H 8.006171 6.697546 7.542672 9.418141 11.209198 46 H 5.645266 5.011088 4.446944 6.168739 9.589143 47 H 9.763595 8.511521 8.921485 10.889910 13.330373 48 H 7.956704 7.272387 6.531279 8.255203 12.018286 41 42 43 44 45 41 H 0.000000 42 H 6.266589 0.000000 43 H 10.526010 7.640229 0.000000 44 H 5.975763 4.172766 9.322559 0.000000 45 H 11.731323 9.286355 2.250796 10.170646 0.000000 46 H 8.618304 8.038750 4.802771 7.479598 4.299499 47 H 13.313954 11.181767 4.687553 11.353803 2.446603 48 H 10.685657 10.188598 6.337704 9.036270 4.956023 46 47 48 46 H 0.000000 47 H 4.954602 0.000000 48 H 2.468689 4.306373 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): 0.2706773 0.0615311 0.0585455 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 3072.3513595619 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 : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.03D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 5.99D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-127815.chk" B after Tr= -0.002868 -0.004132 0.003576 Rot= 1.000000 0.000089 -0.000015 -0.000026 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= 42978675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 236. Iteration 1 A*A^-1 deviation from orthogonality is 4.22D-15 for 3580 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 561. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 1644 726. Error on total polarization charges = 0.02239 SCF Done: E(RB3LYP) = -1795.82554615 A.U. after 13 cycles NFock= 13 Conv=0.40D-08 -V/T= 2.0034 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000225947 0.000109863 -0.000186602 2 9 0.000184678 0.000163520 -0.000068123 3 9 -0.000127770 -0.000031112 0.000011359 4 8 0.000082566 0.000315524 0.000009897 5 7 -0.000171730 -0.000174586 -0.000242320 6 7 0.000235092 0.000011361 0.000166965 7 7 0.000253181 -0.000051714 0.000200941 8 7 0.000023680 -0.000127552 -0.000157024 9 7 -0.000330262 -0.000091827 0.000157953 10 6 0.000080098 -0.000258580 0.000352190 11 6 -0.000084053 0.000249269 -0.000387966 12 6 -0.000241997 0.000011167 -0.000168045 13 6 0.000105987 0.000109113 -0.000371080 14 6 0.000029070 0.000103819 0.000046761 15 6 0.000204928 -0.000138496 0.000161259 16 6 0.000205778 -0.000054163 0.000252349 17 6 0.000266948 -0.000037094 0.000256919 18 6 -0.000159317 0.000184245 -0.000263277 19 6 -0.000204781 0.000006835 -0.000170256 20 6 -0.000268983 -0.000093070 0.000042930 21 6 0.000492864 0.000345796 -0.000028113 22 6 0.000027489 -0.000140771 0.000136875 23 6 0.000267685 0.000078576 -0.000017029 24 6 0.000035226 0.000038202 -0.000171293 25 6 -0.000258679 -0.000052279 0.000084798 26 6 -0.000107523 0.000092312 -0.000249560 27 6 -0.000175805 -0.000170905 0.000348149 28 6 -0.000235050 0.000046742 -0.000249526 29 6 0.000182914 -0.000077317 0.000354895 30 6 0.000019441 0.000001027 0.000037809 31 6 0.000587910 0.000159423 -0.000273321 32 1 -0.000105815 -0.000146151 0.000124239 33 1 0.000039643 -0.000057607 -0.000002676 34 1 -0.000151827 -0.000171773 0.000161020 35 1 -0.000026167 0.000069287 0.000098557 36 1 -0.000137114 0.000041370 -0.000036889 37 1 0.000032503 -0.000055646 -0.000010863 38 1 -0.000289521 -0.000179297 -0.000000916 39 1 0.000105202 -0.000012587 -0.000016465 40 1 0.000028290 0.000006623 -0.000034810 41 1 0.000016762 0.000003970 0.000070793 42 1 -0.000105483 -0.000043750 0.000020140 43 1 -0.000015349 -0.000001846 -0.000044948 44 1 -0.000016838 0.000061770 0.000019951 45 1 -0.000031599 -0.000042198 0.000069951 46 1 -0.000163755 -0.000037934 0.000023623 47 1 0.000064209 0.000037747 -0.000084904 48 1 0.000063221 0.000000693 0.000025683 ------------------------------------------------------------------- Cartesian Forces: Max 0.000587910 RMS 0.000167577 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000573148 RMS 0.000131279 Search for a local minimum. Step number 4 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.50D-04 DEPred=-1.52D-04 R= 9.84D-01 TightC=F SS= 1.41D+00 RLast= 1.25D-01 DXNew= 4.2426D-01 3.7540D-01 Trust test= 9.84D-01 RLast= 1.25D-01 DXMaxT set to 3.75D-01 ITU= 1 1 -1 0 Eigenvalues --- 0.00236 0.00250 0.00342 0.00617 0.00764 Eigenvalues --- 0.00919 0.01104 0.01173 0.01408 0.01573 Eigenvalues --- 0.01583 0.01644 0.01696 0.01697 0.01753 Eigenvalues --- 0.01925 0.02042 0.02053 0.02113 0.02118 Eigenvalues --- 0.02134 0.02142 0.02154 0.02156 0.02161 Eigenvalues --- 0.02186 0.02195 0.02227 0.02237 0.02266 Eigenvalues --- 0.02279 0.02284 0.02289 0.02352 0.02449 Eigenvalues --- 0.02492 0.02526 0.02633 0.03566 0.04622 Eigenvalues --- 0.04822 0.04947 0.05390 0.05468 0.05629 Eigenvalues --- 0.05855 0.06577 0.06884 0.09406 0.12832 Eigenvalues --- 0.14720 0.15943 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16007 0.16026 0.17002 Eigenvalues --- 0.17107 0.18496 0.19105 0.21917 0.22211 Eigenvalues --- 0.22568 0.22775 0.23143 0.23647 0.23865 Eigenvalues --- 0.23954 0.24101 0.24675 0.24741 0.24893 Eigenvalues --- 0.24986 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25408 0.26347 0.27206 0.27347 0.28232 Eigenvalues --- 0.28599 0.29320 0.31370 0.32009 0.34563 Eigenvalues --- 0.34622 0.34682 0.34752 0.34962 0.35137 Eigenvalues --- 0.35237 0.35582 0.35619 0.35636 0.35716 Eigenvalues --- 0.35756 0.35792 0.35802 0.36079 0.36142 Eigenvalues --- 0.36233 0.37260 0.40823 0.41394 0.41929 Eigenvalues --- 0.42233 0.42719 0.43215 0.44932 0.45052 Eigenvalues --- 0.46109 0.46406 0.46660 0.46926 0.47297 Eigenvalues --- 0.47568 0.47897 0.48195 0.48546 0.50610 Eigenvalues --- 0.50820 0.52493 0.52670 0.53946 0.57910 Eigenvalues --- 0.60761 0.65215 1.30126 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 1 RFO step: Lambda=-7.94530773D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.00598 0.34245 0.23134 0.42024 Iteration 1 RMS(Cart)= 0.01394100 RMS(Int)= 0.00003735 Iteration 2 RMS(Cart)= 0.00008079 RMS(Int)= 0.00000343 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000343 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33151 -0.00022 0.00381 -0.00403 -0.00022 3.33129 R2 3.25259 0.00012 0.00327 -0.00306 0.00022 3.25281 R3 2.57925 -0.00004 0.00220 -0.00218 0.00002 2.57927 R4 2.56414 0.00013 -0.00601 0.00598 -0.00003 2.56411 R5 2.68177 -0.00006 -0.00410 0.00389 -0.00021 2.68157 R6 1.84155 -0.00013 -0.00042 0.00033 -0.00009 1.84146 R7 2.57246 -0.00009 -0.00034 0.00013 -0.00021 2.57224 R8 2.75846 -0.00011 -0.00217 0.00202 -0.00015 2.75831 R9 2.54230 -0.00013 0.00279 -0.00273 0.00006 2.54237 R10 2.45225 -0.00012 -0.00308 0.00292 -0.00016 2.45209 R11 2.61474 -0.00038 -0.00113 0.00073 -0.00040 2.61434 R12 2.50140 0.00010 0.00073 -0.00060 0.00013 2.50153 R13 2.50670 -0.00010 -0.00319 0.00292 -0.00027 2.50644 R14 2.56714 -0.00022 -0.00126 0.00105 -0.00022 2.56692 R15 2.18687 -0.00038 -0.00097 0.00083 -0.00014 2.18674 R16 2.97286 -0.00039 0.00295 -0.00374 -0.00079 2.97208 R17 2.93702 -0.00029 0.00058 -0.00108 -0.00049 2.93653 R18 2.91891 -0.00057 -0.00065 -0.00006 -0.00072 2.91819 R19 2.90907 -0.00019 -0.00026 0.00001 -0.00025 2.90882 R20 2.85803 -0.00003 -0.00046 0.00033 -0.00013 2.85789 R21 2.06122 0.00021 0.00111 -0.00080 0.00031 2.06153 R22 2.06011 0.00003 0.00018 -0.00012 0.00006 2.06017 R23 2.05479 0.00025 0.00036 -0.00008 0.00028 2.05507 R24 2.63750 -0.00022 -0.00093 0.00074 -0.00019 2.63731 R25 2.64493 -0.00035 -0.00017 -0.00014 -0.00031 2.64462 R26 2.05853 -0.00006 -0.00067 0.00063 -0.00005 2.05848 R27 2.06210 0.00013 0.00039 -0.00027 0.00012 2.06222 R28 2.06329 0.00006 0.00016 -0.00009 0.00008 2.06336 R29 2.61730 0.00011 -0.00039 0.00049 0.00010 2.61740 R30 2.63196 0.00019 -0.00063 0.00078 0.00015 2.63211 R31 2.04298 0.00007 0.00039 -0.00031 0.00009 2.04307 R32 2.59384 0.00015 -0.00036 0.00051 0.00016 2.59399 R33 2.78546 -0.00010 0.00040 -0.00052 -0.00012 2.78534 R34 2.61668 -0.00007 0.00108 -0.00114 -0.00006 2.61662 R35 2.04431 -0.00004 -0.00001 -0.00004 -0.00006 2.04425 R36 2.61525 -0.00009 0.00091 -0.00097 -0.00006 2.61519 R37 2.04535 -0.00007 0.00009 -0.00018 -0.00008 2.04527 R38 2.03861 0.00007 0.00049 -0.00042 0.00007 2.03868 R39 2.03757 -0.00004 0.00000 -0.00007 -0.00006 2.03751 R40 2.65666 -0.00018 -0.00153 0.00135 -0.00019 2.65648 R41 2.65541 -0.00046 -0.00053 0.00005 -0.00048 2.65493 R42 2.03949 0.00003 0.00011 -0.00011 -0.00000 2.03949 R43 2.61827 0.00011 0.00006 0.00006 0.00012 2.61839 R44 2.04544 0.00008 0.00079 -0.00070 0.00010 2.04553 R45 2.62097 0.00022 0.00003 0.00019 0.00021 2.62118 R46 2.04338 0.00012 0.00026 -0.00010 0.00016 2.04354 R47 2.65462 -0.00025 -0.00078 0.00050 -0.00027 2.65435 R48 2.04599 0.00000 0.00030 -0.00029 0.00001 2.04600 R49 2.65146 -0.00018 -0.00075 0.00057 -0.00018 2.65128 R50 2.04632 -0.00002 0.00034 -0.00037 -0.00003 2.04629 R51 2.69770 0.00029 0.00156 -0.00123 0.00034 2.69803 A1 1.55926 -0.00007 -0.00149 0.00132 -0.00016 1.55910 A2 1.89059 -0.00030 0.00199 -0.00271 -0.00071 1.88988 A3 2.10453 -0.00018 -0.00097 0.00066 -0.00031 2.10422 A4 1.90617 -0.00003 -0.00154 0.00152 -0.00002 1.90615 A5 2.27248 0.00021 0.00250 -0.00218 0.00033 2.27281 A6 1.96502 0.00007 0.00231 -0.00227 0.00003 1.96505 A7 1.79799 -0.00002 0.00134 -0.00173 -0.00039 1.79761 A8 1.79881 0.00000 0.00238 -0.00287 -0.00049 1.79833 A9 1.87108 0.00009 0.00227 -0.00206 0.00021 1.87129 A10 1.90285 -0.00008 0.00039 -0.00059 -0.00020 1.90265 A11 1.92508 -0.00000 -0.00113 0.00110 -0.00004 1.92505 A12 1.92023 0.00016 0.00192 -0.00154 0.00038 1.92061 A13 1.90991 -0.00014 -0.00485 0.00459 -0.00026 1.90966 A14 1.93367 -0.00002 0.00145 -0.00154 -0.00009 1.93358 A15 1.95089 -0.00019 -0.00277 0.00222 -0.00053 1.95035 A16 1.98290 -0.00003 0.00007 -0.00056 -0.00047 1.98243 A17 1.85266 0.00010 0.00029 0.00009 0.00037 1.85303 A18 1.92218 0.00016 -0.00068 0.00072 0.00006 1.92225 A19 1.88725 0.00000 0.00218 -0.00181 0.00037 1.88762 A20 1.86204 -0.00003 0.00125 -0.00095 0.00030 1.86234 A21 1.96137 -0.00018 0.00063 -0.00107 -0.00044 1.96093 A22 1.88575 -0.00003 -0.00024 -0.00009 -0.00032 1.88543 A23 1.87168 0.00023 0.00214 -0.00125 0.00089 1.87256 A24 1.89797 0.00000 -0.00365 0.00309 -0.00055 1.89742 A25 1.94501 -0.00002 -0.00042 0.00062 0.00021 1.94522 A26 1.90037 0.00001 0.00166 -0.00143 0.00023 1.90060 A27 2.15309 -0.00053 0.00082 -0.00153 -0.00070 2.15239 A28 2.10831 0.00029 -0.00111 0.00147 0.00038 2.10869 A29 2.02176 0.00025 0.00023 0.00008 0.00032 2.02208 A30 1.93568 -0.00016 -0.00485 0.00429 -0.00056 1.93513 A31 1.93291 -0.00006 0.00017 -0.00027 -0.00010 1.93281 A32 1.91295 0.00008 0.00142 -0.00112 0.00031 1.91325 A33 1.89910 0.00008 0.00127 -0.00121 0.00006 1.89916 A34 1.89475 0.00004 0.00124 -0.00115 0.00009 1.89484 A35 1.88738 0.00003 0.00091 -0.00069 0.00023 1.88761 A36 1.97676 0.00009 -0.00050 0.00070 0.00020 1.97696 A37 2.10040 0.00001 0.00193 -0.00188 0.00005 2.10046 A38 2.20519 -0.00010 -0.00128 0.00110 -0.00017 2.20502 A39 2.08572 -0.00026 -0.00058 0.00021 -0.00037 2.08535 A40 2.03152 0.00035 0.00046 0.00004 0.00050 2.03202 A41 2.16595 -0.00009 0.00011 -0.00025 -0.00014 2.16581 A42 2.13659 -0.00014 -0.00066 0.00043 -0.00023 2.13636 A43 2.06502 0.00000 -0.00382 0.00369 -0.00013 2.06489 A44 2.08154 0.00014 0.00448 -0.00413 0.00036 2.08190 A45 1.99661 -0.00002 -0.00059 0.00055 -0.00003 1.99658 A46 2.08429 -0.00033 -0.00219 0.00149 -0.00069 2.08360 A47 2.20228 0.00035 0.00277 -0.00205 0.00072 2.20301 A48 2.04297 -0.00005 0.00105 -0.00109 -0.00003 2.04294 A49 2.11260 0.00003 0.00059 -0.00054 0.00005 2.11264 A50 2.12762 0.00002 -0.00164 0.00163 -0.00001 2.12760 A51 2.06382 -0.00000 0.00178 -0.00172 0.00006 2.06388 A52 2.11852 0.00001 0.00130 -0.00128 0.00002 2.11854 A53 2.10084 -0.00000 -0.00307 0.00299 -0.00009 2.10076 A54 1.92544 0.00007 -0.00036 0.00071 0.00035 1.92579 A55 2.14695 0.00000 0.00018 -0.00017 0.00001 2.14695 A56 2.21075 -0.00007 0.00021 -0.00055 -0.00034 2.21042 A57 1.92707 -0.00007 0.00028 -0.00031 -0.00003 1.92704 A58 2.10183 0.00005 0.00117 -0.00113 0.00004 2.10187 A59 2.25428 0.00002 -0.00145 0.00144 -0.00001 2.25427 A60 2.06598 -0.00007 0.00106 -0.00116 -0.00010 2.06589 A61 2.08192 0.00003 0.00146 -0.00138 0.00008 2.08200 A62 2.13528 0.00004 -0.00252 0.00254 0.00002 2.13530 A63 2.11971 0.00035 0.00160 -0.00089 0.00071 2.12043 A64 2.09548 -0.00028 -0.00209 0.00151 -0.00058 2.09490 A65 2.06799 -0.00006 0.00049 -0.00062 -0.00013 2.06785 A66 1.99634 -0.00001 -0.00182 0.00237 0.00055 1.99689 A67 2.12684 0.00006 0.00108 -0.00122 -0.00014 2.12670 A68 2.16001 -0.00004 0.00074 -0.00115 -0.00041 2.15960 A69 2.11230 0.00004 -0.00022 0.00029 0.00007 2.11237 A70 2.10129 -0.00005 -0.00075 0.00063 -0.00012 2.10117 A71 2.06957 0.00001 0.00097 -0.00092 0.00005 2.06962 A72 2.11224 -0.00003 -0.00133 0.00124 -0.00008 2.11216 A73 2.07992 -0.00011 -0.00268 0.00233 -0.00036 2.07956 A74 2.09103 0.00014 0.00401 -0.00357 0.00044 2.09147 A75 2.09196 0.00014 0.00105 -0.00078 0.00027 2.09223 A76 2.09644 0.00005 0.00142 -0.00120 0.00022 2.09666 A77 2.09477 -0.00018 -0.00247 0.00198 -0.00049 2.09429 A78 2.09182 0.00020 0.00194 -0.00151 0.00043 2.09225 A79 2.09738 -0.00003 0.00047 -0.00048 -0.00000 2.09738 A80 2.09398 -0.00017 -0.00241 0.00198 -0.00043 2.09355 A81 2.09005 -0.00029 -0.00193 0.00137 -0.00056 2.08949 A82 2.09610 0.00013 0.00034 -0.00011 0.00023 2.09633 A83 2.09704 0.00016 0.00159 -0.00127 0.00032 2.09736 A84 3.14162 -0.00002 -0.00053 0.00013 -0.00040 3.14122 A85 3.14142 -0.00002 -0.00052 0.00012 -0.00040 3.14102 D1 0.00978 -0.00003 -0.00139 0.00060 -0.00080 0.00898 D2 3.11042 0.00003 0.00287 -0.00158 0.00127 3.11170 D3 -0.00698 0.00005 0.00193 -0.00118 0.00076 -0.00622 D4 3.13118 0.00001 0.00117 -0.00102 0.00016 3.13134 D5 -2.76026 -0.00026 0.00409 -0.00714 -0.00304 -2.76330 D6 -0.68209 -0.00007 0.00789 -0.01046 -0.00257 -0.68466 D7 1.44481 -0.00014 0.00921 -0.01205 -0.00284 1.44197 D8 3.13908 -0.00008 -0.00269 0.00181 -0.00088 3.13820 D9 -0.00056 -0.00014 -0.00334 0.00161 -0.00172 -0.00228 D10 -1.01551 0.00003 -0.00898 0.01022 0.00124 -1.01427 D11 1.07849 -0.00010 -0.01328 0.01336 0.00007 1.07856 D12 3.12446 0.00001 -0.01033 0.01098 0.00065 3.12511 D13 2.12367 0.00010 -0.00819 0.01048 0.00229 2.12595 D14 -2.06551 -0.00003 -0.01249 0.01361 0.00112 -2.06440 D15 -0.01954 0.00008 -0.00954 0.01123 0.00169 -0.01785 D16 -0.00339 0.00015 0.00351 -0.00162 0.00190 -0.00149 D17 -3.13553 -0.00000 0.00010 -0.00025 -0.00014 -3.13567 D18 3.14040 0.00008 0.00279 -0.00185 0.00095 3.14135 D19 0.00827 -0.00007 -0.00062 -0.00048 -0.00109 0.00717 D20 -0.00969 0.00001 0.00043 0.00018 0.00061 -0.00908 D21 -3.10741 -0.00007 -0.00421 0.00259 -0.00162 -3.10903 D22 0.00422 0.00003 0.00113 -0.00114 -0.00001 0.00422 D23 -3.13380 0.00001 -0.00016 0.00009 -0.00007 -3.13387 D24 0.00437 0.00008 0.00215 -0.00112 0.00103 0.00540 D25 -3.13919 0.00002 -0.00023 0.00038 0.00015 -3.13904 D26 0.00565 -0.00009 -0.00204 0.00086 -0.00118 0.00447 D27 3.13736 0.00007 0.00152 -0.00057 0.00095 3.13831 D28 -0.00636 0.00001 -0.00013 0.00020 0.00006 -0.00630 D29 3.13725 0.00007 0.00229 -0.00133 0.00096 3.13821 D30 -0.92416 0.00000 0.00615 -0.00369 0.00246 -0.92170 D31 1.26433 0.00003 0.00309 -0.00135 0.00173 1.26607 D32 -2.97812 0.00004 0.00484 -0.00275 0.00208 -2.97603 D33 -2.99110 -0.00004 0.00329 -0.00094 0.00236 -2.98874 D34 -0.80260 -0.00001 0.00023 0.00140 0.00163 -0.80096 D35 1.23814 0.00000 0.00198 -0.00000 0.00198 1.24012 D36 1.16369 -0.00003 0.00342 -0.00102 0.00240 1.16609 D37 -2.93099 0.00000 0.00035 0.00132 0.00167 -2.92932 D38 -0.89026 0.00001 0.00211 -0.00009 0.00202 -0.88824 D39 1.14656 -0.00029 -0.01429 -0.00054 -0.01484 1.13172 D40 -0.94034 -0.00014 -0.01197 -0.00182 -0.01379 -0.95414 D41 -3.03527 -0.00014 -0.01140 -0.00245 -0.01385 -3.04912 D42 -3.08935 -0.00014 -0.01020 -0.00427 -0.01447 -3.10382 D43 1.10693 0.00002 -0.00787 -0.00555 -0.01343 1.09350 D44 -0.98799 0.00002 -0.00731 -0.00618 -0.01349 -1.00148 D45 -0.97513 -0.00022 -0.01406 -0.00054 -0.01460 -0.98974 D46 -3.06204 -0.00006 -0.01173 -0.00182 -0.01356 -3.07560 D47 1.12622 -0.00007 -0.01116 -0.00245 -0.01362 1.11261 D48 -3.11310 0.00015 0.00680 0.00595 0.01275 -3.10035 D49 0.03649 0.00015 0.01083 0.00230 0.01313 0.04963 D50 1.11577 0.00012 0.00761 0.00505 0.01267 1.12844 D51 -2.01782 0.00013 0.01164 0.00141 0.01305 -2.00477 D52 -1.00454 0.00003 0.00749 0.00493 0.01242 -0.99211 D53 2.14506 0.00003 0.01152 0.00128 0.01280 2.15787 D54 1.12804 -0.00004 0.00493 -0.00579 -0.00087 1.12717 D55 -0.98238 0.00001 0.00645 -0.00696 -0.00050 -0.98288 D56 -3.06333 -0.00004 0.00432 -0.00523 -0.00091 -3.06425 D57 -1.09360 0.00003 0.00742 -0.00731 0.00010 -1.09349 D58 3.07917 0.00008 0.00895 -0.00848 0.00047 3.07965 D59 0.99822 0.00003 0.00681 -0.00675 0.00006 0.99828 D60 -3.12206 -0.00003 0.00504 -0.00554 -0.00050 -3.12256 D61 1.05071 0.00002 0.00656 -0.00670 -0.00013 1.05057 D62 -1.03025 -0.00003 0.00443 -0.00498 -0.00054 -1.03079 D63 1.92572 0.00003 0.00087 -0.00232 -0.00144 1.92427 D64 -1.26258 0.00011 0.00575 -0.00482 0.00093 -1.26165 D65 -2.15374 -0.00012 -0.00327 0.00080 -0.00247 -2.15621 D66 0.94114 -0.00005 0.00161 -0.00171 -0.00010 0.94105 D67 -0.10954 -0.00006 -0.00032 -0.00151 -0.00183 -0.11137 D68 2.98535 0.00002 0.00456 -0.00402 0.00054 2.98589 D69 0.00630 0.00006 0.00273 -0.00181 0.00092 0.00721 D70 -3.13584 -0.00000 0.00271 -0.00255 0.00017 -3.13568 D71 3.14025 0.00006 -0.00113 0.00168 0.00055 3.14081 D72 -0.00189 -0.00000 -0.00114 0.00094 -0.00020 -0.00208 D73 3.13602 -0.00001 -0.00298 0.00277 -0.00022 3.13581 D74 0.00339 0.00002 -0.00381 0.00398 0.00017 0.00356 D75 0.00186 -0.00000 0.00075 -0.00061 0.00014 0.00200 D76 -3.13078 0.00002 -0.00008 0.00060 0.00053 -3.13025 D77 -3.14123 -0.00006 0.00072 -0.00132 -0.00060 3.14135 D78 0.00115 -0.00005 0.00075 -0.00129 -0.00054 0.00061 D79 0.00089 0.00001 0.00073 -0.00061 0.00013 0.00102 D80 -3.13991 0.00001 0.00076 -0.00058 0.00018 -3.13972 D81 -0.00088 0.00001 -0.00000 -0.00001 -0.00002 -0.00090 D82 -3.13971 0.00000 -0.00109 0.00105 -0.00003 -3.13975 D83 3.13167 -0.00002 0.00080 -0.00121 -0.00041 3.13126 D84 -0.00716 -0.00002 -0.00029 -0.00014 -0.00043 -0.00759 D85 0.00328 -0.00005 -0.00214 0.00154 -0.00060 0.00268 D86 -3.13450 -0.00001 -0.00131 0.00138 0.00007 -3.13443 D87 3.14102 -0.00004 -0.00077 0.00023 -0.00054 3.14049 D88 0.00325 0.00001 0.00007 0.00006 0.00013 0.00338 D89 -3.02603 -0.00001 0.00404 -0.00470 -0.00067 -3.02670 D90 0.11663 -0.00001 0.00459 -0.00534 -0.00075 0.11588 D91 0.11959 -0.00003 0.00259 -0.00333 -0.00073 0.11885 D92 -3.02094 -0.00003 0.00314 -0.00396 -0.00082 -3.02176 D93 -3.14157 0.00000 0.00032 -0.00038 -0.00006 3.14155 D94 0.00022 -0.00000 0.00011 -0.00010 0.00001 0.00023 D95 -0.00078 -0.00001 0.00029 -0.00041 -0.00012 -0.00090 D96 3.14102 -0.00001 0.00008 -0.00013 -0.00005 3.14097 D97 3.14158 -0.00001 -0.00067 0.00068 0.00001 3.14159 D98 -0.00022 -0.00000 -0.00045 0.00039 -0.00006 -0.00028 D99 -0.00275 -0.00000 0.00041 -0.00038 0.00002 -0.00272 D100 3.13864 0.00000 0.00062 -0.00067 -0.00004 3.13860 D101 -3.13588 0.00000 0.00076 -0.00078 -0.00003 -3.13590 D102 0.01267 0.00000 0.00166 -0.00158 0.00008 0.01275 D103 0.00467 0.00000 0.00021 -0.00015 0.00006 0.00472 D104 -3.12997 0.00000 0.00111 -0.00096 0.00016 -3.12981 D105 3.13701 -0.00000 -0.00087 0.00087 -0.00000 3.13701 D106 -0.00300 -0.00000 -0.00142 0.00140 -0.00003 -0.00302 D107 -0.00355 -0.00000 -0.00034 0.00025 -0.00008 -0.00363 D108 3.13963 -0.00000 -0.00089 0.00078 -0.00011 3.13952 D109 -0.00268 -0.00000 0.00008 -0.00010 -0.00002 -0.00270 D110 -3.14042 0.00000 0.00027 -0.00022 0.00004 -3.14038 D111 3.13209 -0.00000 -0.00081 0.00070 -0.00012 3.13197 D112 -0.00566 -0.00000 -0.00063 0.00057 -0.00006 -0.00572 D113 0.00046 0.00000 0.00017 -0.00010 0.00007 0.00053 D114 -3.13977 -0.00000 0.00010 -0.00014 -0.00004 -3.13981 D115 3.14046 0.00000 0.00072 -0.00062 0.00009 3.14055 D116 0.00023 -0.00000 0.00065 -0.00067 -0.00002 0.00021 D117 -0.00051 0.00000 -0.00025 0.00025 0.00000 -0.00051 D118 -3.14156 0.00000 -0.00016 0.00025 0.00009 -3.14147 D119 3.13724 -0.00000 -0.00043 0.00037 -0.00006 3.13719 D120 -0.00381 0.00000 -0.00034 0.00037 0.00004 -0.00378 D121 0.00160 -0.00000 0.00013 -0.00015 -0.00003 0.00158 D122 -3.14053 -0.00000 0.00004 -0.00015 -0.00012 -3.14064 D123 -3.14135 0.00000 0.00019 -0.00011 0.00008 -3.14126 D124 -0.00029 0.00000 0.00010 -0.00011 -0.00001 -0.00030 Item Value Threshold Converged? Maximum Force 0.000573 0.000450 NO RMS Force 0.000131 0.000300 YES Maximum Displacement 0.099926 0.001800 NO RMS Displacement 0.013956 0.001200 NO Predicted change in Energy=-2.503793D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752298 -1.702598 2.556517 2 9 0 -3.585371 -1.139160 1.757644 3 9 0 -7.066346 -1.208710 -1.387432 4 8 0 -0.925786 0.292397 -1.307106 5 7 0 -2.133654 2.082777 0.700394 6 7 0 1.559796 -1.010577 0.218158 7 7 0 -1.801721 2.806532 -0.403594 8 7 0 -3.441340 3.842764 0.746058 9 7 0 8.712057 0.929866 -1.610114 10 6 0 -1.592391 -0.206476 -0.158020 11 6 0 -0.889356 -1.556259 0.238702 12 6 0 -1.453731 0.825362 0.995593 13 6 0 -3.079220 -0.476281 -0.476177 14 6 0 -0.812623 -2.530388 -0.950653 15 6 0 0.482452 -1.368056 0.846874 16 6 0 -3.997036 -0.926752 0.473768 17 6 0 -3.582186 -0.284890 -1.768046 18 6 0 2.667711 -0.965592 1.045460 19 6 0 -5.331834 -1.180194 0.204514 20 6 0 -4.915215 -0.524449 -2.093138 21 6 0 -3.112800 2.718748 1.368837 22 6 0 2.415123 -1.308310 2.350451 23 6 0 -5.763502 -0.968698 -1.094023 24 6 0 3.971910 -0.566731 0.486471 25 6 0 -2.615648 3.848066 -0.332521 26 6 0 5.150280 -0.636363 1.249834 27 6 0 4.057456 -0.103056 -0.836974 28 6 0 6.370321 -0.252603 0.716831 29 6 0 5.273221 0.282723 -1.381995 30 6 0 6.440604 0.211451 -0.607056 31 6 0 7.695147 0.608035 -1.161380 32 1 0 -1.514537 -2.009382 1.009366 33 1 0 -0.395832 1.041202 1.146548 34 1 0 -1.871036 0.442472 1.923978 35 1 0 -0.180531 -2.128368 -1.741486 36 1 0 -1.806730 -2.722138 -1.357934 37 1 0 -0.391643 -3.481664 -0.618894 38 1 0 -1.092838 1.250650 -1.365488 39 1 0 -2.902645 0.053321 -2.537925 40 1 0 -6.001338 -1.527090 0.980181 41 1 0 -5.286285 -0.372470 -3.098424 42 1 0 -3.541040 2.340819 2.284064 43 1 0 3.093554 -1.348062 3.187514 44 1 0 -2.607918 4.628804 -1.077617 45 1 0 5.121673 -0.999258 2.269239 46 1 0 3.157964 -0.046910 -1.434621 47 1 0 7.269050 -0.313291 1.317524 48 1 0 5.323116 0.639604 -2.403125 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446463 0.000000 3 F 8.770966 4.691857 0.000000 4 O 4.660852 4.302957 6.321887 0.000000 5 N 5.109106 3.688650 6.286840 2.948637 0.000000 6 N 2.568826 5.372085 8.776531 3.194102 4.841793 7 N 5.968042 4.839509 6.693757 2.811489 1.361173 8 N 7.184385 5.085628 6.573419 4.811299 2.193098 9 N 9.362075 12.917020 15.924230 9.663654 11.148861 10 C 3.886471 2.917471 5.699132 1.419026 2.504101 11 C 2.844065 3.122444 6.396898 2.410057 3.873503 12 C 3.700490 2.997325 6.427885 2.421817 1.459634 13 C 5.038017 2.384439 4.154998 2.432815 2.971060 14 C 3.928671 4.118072 6.406767 2.847451 5.074680 15 C 1.762842 4.174815 7.874126 3.062656 4.332864 16 C 5.243658 1.364889 3.600588 3.753720 3.546945 17 C 6.284861 3.627709 3.624594 2.757206 3.714470 18 C 2.548583 6.295901 10.036430 4.475525 5.697783 19 C 6.543812 2.337526 2.354493 4.885363 4.595784 20 C 7.424825 4.120058 2.365078 4.147364 4.726366 21 C 5.991483 3.906142 6.217111 4.222663 1.345363 22 C 1.721312 6.032078 10.192151 5.205925 5.908768 23 C 7.504712 3.592397 1.356870 5.003924 5.070230 24 C 3.992641 7.684794 11.214577 5.286061 6.659096 25 C 7.106297 5.493775 6.818542 4.055642 2.101303 26 C 4.710257 8.764832 12.511143 6.657260 7.794312 27 C 4.999838 8.137466 11.192160 5.020966 6.743234 28 C 6.086798 10.049133 13.634005 7.591213 8.818835 29 C 6.316021 9.505459 12.429373 6.199467 7.901794 30 C 6.784438 10.389232 13.603806 7.400022 8.872947 31 C 8.207615 11.782338 14.874587 8.627940 10.111696 32 H 2.761581 2.367606 6.099860 3.318261 4.150245 33 H 3.291603 3.911595 7.481905 2.619537 2.074598 34 H 3.447217 2.338412 6.378329 3.369855 2.063184 35 H 4.418628 4.981503 6.955974 2.569862 5.245113 36 H 4.786545 3.921252 5.473107 3.141029 5.237443 37 H 3.815352 4.619000 7.092858 3.873304 5.978138 38 H 5.244838 4.655950 6.460010 0.974456 2.458374 39 H 6.511159 4.509993 4.500307 2.340950 3.898301 40 H 6.937379 2.567457 2.615568 5.856913 5.297962 41 H 8.379264 5.202145 2.606800 4.760758 5.513469 42 H 5.903914 3.519849 6.205386 4.892044 2.134323 43 H 2.450578 6.833463 11.143299 6.248824 6.729051 44 H 8.036456 6.501040 7.351879 4.656894 3.141417 45 H 4.434935 8.723183 12.726465 7.143554 8.037411 46 H 4.945474 7.540301 10.290215 4.099805 6.090573 47 H 6.777413 10.894688 14.615818 8.626174 9.722800 48 H 7.139771 9.991854 12.567683 6.353785 8.204755 6 7 8 9 10 6 N 0.000000 7 N 5.124129 0.000000 8 N 6.988916 2.254734 0.000000 9 N 7.633003 10.747888 12.717766 0.000000 10 C 3.274809 3.030238 4.542280 10.468119 0.000000 11 C 2.509290 4.503211 5.993286 10.088908 1.572756 12 C 3.613367 2.450277 3.621819 10.494945 1.553943 13 C 4.721022 3.523370 4.503236 11.928843 1.544241 14 C 3.050298 5.455301 7.099721 10.155185 2.576213 15 C 1.297592 4.920193 6.523721 8.890649 2.581483 16 C 5.563339 4.418889 4.809493 13.011942 2.588488 17 C 5.559820 3.819512 4.835088 12.355120 2.560784 18 C 1.383448 6.025322 7.780130 6.868694 4.491446 19 C 6.893731 5.359616 5.394195 14.316987 3.881107 20 C 6.892328 4.862493 5.413492 13.713165 3.858361 21 C 6.088110 2.206388 1.326349 12.324833 3.633163 22 C 2.316658 6.503728 7.962776 7.768326 4.854548 23 C 7.440045 5.515865 5.650531 14.608652 4.342263 24 C 2.467242 6.745809 8.629443 5.394856 5.613074 25 C 6.429929 1.323752 1.358355 11.767117 4.185309 26 C 3.754459 7.932066 9.702180 4.828937 6.901483 27 C 2.859231 6.556178 8.620175 4.830113 5.691436 28 C 4.895339 8.797496 10.632100 3.506656 8.010760 29 C 4.245308 7.575071 9.651221 3.506626 6.990999 30 C 5.098688 8.643598 10.614621 2.584907 8.056383 31 C 6.493502 9.777430 11.752579 1.157170 9.377021 32 H 3.327935 5.027122 6.166806 10.958289 2.149261 33 H 2.982648 2.737856 4.157433 9.516577 2.165722 34 H 4.097777 3.318310 3.926236 11.168223 2.198521 35 H 2.849280 5.363902 7.243974 9.404690 2.862582 36 H 4.092311 5.610435 7.084961 11.137577 2.795405 37 H 3.258074 6.447952 8.050527 10.164717 3.518673 38 H 3.828518 1.961765 4.085723 9.813191 1.957230 39 H 5.351752 3.653433 5.043274 11.684625 2.729140 40 H 7.616968 6.191276 5.953464 15.140352 4.741132 41 H 7.633854 5.432342 5.996003 14.137352 4.724233 42 H 6.443474 3.235062 2.152032 12.934211 4.031095 43 H 3.359075 7.356659 8.695413 7.731350 5.869744 44 H 7.131023 2.103553 2.153658 11.920886 5.025623 45 H 4.110234 8.340351 9.954418 5.626878 7.183226 46 H 2.492884 5.814089 7.964655 5.642060 4.921488 47 H 5.855800 9.745483 11.502687 3.492675 8.984085 48 H 4.874095 7.710837 9.848516 3.492569 7.319876 11 12 13 14 15 11 C 0.000000 12 C 2.561937 0.000000 13 C 2.544191 2.550019 0.000000 14 C 1.539279 3.931914 3.095472 0.000000 15 C 1.512333 2.929505 3.902721 2.501867 0.000000 16 C 3.179499 3.132188 1.395602 3.839415 4.516610 17 C 3.590926 3.660693 1.399475 3.657987 4.953012 18 C 3.694925 4.494027 5.965067 4.306481 2.230867 19 C 4.458498 4.437087 2.456237 4.855996 5.852678 20 C 4.765465 4.831576 2.446990 4.707476 6.204043 21 C 4.949404 2.544943 3.689636 6.182579 5.468112 22 C 3.929446 4.621280 6.234574 4.775888 2.449394 23 C 5.087110 5.114614 2.798138 5.193326 6.552748 24 C 4.967138 5.624473 7.117114 5.367778 3.598379 25 C 5.702027 3.500097 4.351495 6.657151 6.180382 26 C 6.192398 6.768621 8.410078 6.632171 4.741980 27 C 5.266861 5.881618 7.155530 5.442659 4.149244 28 C 7.391281 7.902879 9.527178 7.717739 5.994009 29 C 6.632184 7.155366 8.435631 6.718419 5.535738 30 C 7.587386 8.078731 9.545531 7.761769 6.333114 31 C 8.963152 9.402219 10.850449 9.070627 7.743448 32 H 1.090915 2.835429 2.646784 2.146115 2.103727 33 H 2.795453 1.090194 3.483757 4.162718 2.581804 34 H 2.792630 1.087496 2.839817 4.268681 3.158650 35 H 2.179652 4.223405 3.568304 1.089301 2.777990 36 H 2.179471 4.271821 2.727746 1.091281 3.454717 37 H 2.165726 4.720706 4.034323 1.091886 2.716589 38 H 3.239379 2.426070 2.778287 3.814035 3.772759 39 H 3.788633 3.896299 2.135992 3.682822 4.993602 40 H 5.165559 5.120058 3.429861 5.626498 6.487109 41 H 5.645419 5.734478 3.429007 5.411394 7.059383 42 H 5.138303 2.883337 3.970927 6.452621 5.657717 43 H 4.960082 5.496007 7.230890 5.812103 3.506687 44 H 6.552950 4.482914 5.161952 7.381953 7.015438 45 H 6.369128 6.941710 8.664032 6.923000 4.866364 46 H 4.632379 5.285312 6.324985 4.708232 3.756196 47 H 8.322765 8.802674 10.503839 8.681796 6.884181 48 H 7.099005 7.583630 8.692387 7.057324 6.166460 16 17 18 19 20 16 C 0.000000 17 C 2.368505 0.000000 18 C 6.689334 6.887698 0.000000 19 C 1.385069 2.784570 8.046487 0.000000 20 C 2.755705 1.392854 8.218648 2.425444 0.000000 21 C 3.856513 4.368317 6.862452 4.634815 5.074672 22 C 6.692033 7.346912 1.372682 8.039702 8.607775 23 C 2.362230 2.383284 8.698434 1.384654 1.383899 24 C 7.977084 7.888387 1.473939 9.328209 9.254035 25 C 5.035595 4.480653 7.279012 5.740163 5.244680 26 C 9.184769 9.245923 2.512630 10.548135 10.606705 27 C 8.201912 7.698317 2.493776 9.508085 9.069969 28 C 10.392095 10.258072 3.784927 11.750035 11.633278 29 C 9.531230 8.881973 3.773528 10.822400 10.245072 30 C 10.555000 10.102008 4.283803 11.882156 11.476264 31 C 11.905311 11.328883 5.711529 13.219897 12.695351 32 H 2.760752 3.868211 4.310684 3.988370 4.836855 33 H 4.158623 4.517325 3.663706 5.494192 5.776820 34 H 2.915092 4.133779 4.832666 4.191268 5.132172 35 H 4.573504 3.869156 4.151096 5.587653 5.011332 36 H 3.372831 3.043126 5.374233 4.152733 3.877247 37 H 4.551960 4.660416 4.296550 5.511828 5.601895 38 H 4.069190 2.952420 4.986596 5.132543 4.276800 39 H 3.350900 1.081146 6.701321 3.865681 2.140583 40 H 2.152693 3.866278 8.687459 1.081772 3.410313 41 H 3.837962 2.163684 8.988304 3.400573 1.082308 42 H 3.763260 4.828627 7.142484 4.464191 5.409068 43 H 7.603840 8.381731 2.217210 8.939442 9.628292 44 H 5.933013 5.056706 7.977279 6.542785 5.736804 45 H 9.294074 9.621182 2.742389 10.656999 10.954218 46 H 7.457217 6.752586 2.689819 8.720537 8.114057 47 H 11.314281 11.281439 4.655302 12.679613 12.654388 48 H 9.879029 8.975657 4.639027 11.119326 10.308955 21 22 23 24 25 21 C 0.000000 22 C 6.909320 0.000000 23 C 5.166155 8.880859 0.000000 24 C 7.859139 2.539280 9.871058 0.000000 25 C 2.101699 7.687341 5.804316 7.972271 0.000000 26 C 8.919049 3.023897 11.167576 1.405748 9.106239 27 C 8.015033 3.782800 9.862384 1.404927 7.771496 28 C 9.959097 4.407587 12.289086 2.429839 9.932989 29 C 9.155690 4.962989 11.111176 2.430257 8.720512 30 C 10.072648 5.221209 12.270701 2.809950 9.762994 31 C 11.299063 6.624499 13.550862 4.237686 10.839618 32 H 5.003886 4.210967 4.853964 5.696996 6.109239 33 H 3.200857 3.856302 6.154002 4.700885 3.872171 34 H 2.651715 4.649546 5.123576 6.101224 4.152626 35 H 6.462727 4.914658 5.738780 4.964400 6.605508 36 H 6.224495 5.794400 4.335925 6.437414 6.698761 37 H 7.056974 4.628003 5.949589 5.362767 7.665060 38 H 3.702984 5.715092 5.178253 5.690721 3.183165 39 H 4.734074 7.350437 3.363611 7.535977 4.398439 40 H 5.149936 8.530083 2.161178 10.031536 6.486785 41 H 5.851161 9.480386 2.144958 9.929924 5.709241 42 H 1.078824 6.985445 5.225296 8.254066 3.158269 43 H 7.639723 1.078204 9.844944 2.945780 8.484420 44 H 3.144576 8.498936 6.425730 8.528428 1.079250 45 H 9.079694 2.725347 11.392958 2.165016 9.493779 46 H 7.404777 4.058289 8.975425 2.150190 7.051245 47 H 10.815670 5.061384 13.269986 3.409694 10.851120 48 H 9.471812 5.903158 11.278895 3.410391 8.809404 26 27 28 29 30 26 C 0.000000 27 C 2.415253 0.000000 28 C 1.385591 2.790344 0.000000 29 C 2.790404 1.387068 2.428018 0.000000 30 C 2.414904 2.414783 1.404622 1.402995 0.000000 31 C 3.720057 3.720711 2.454290 2.453615 1.427737 32 H 6.809023 6.171722 8.083492 7.552881 8.416008 33 H 5.795192 5.007540 6.902131 6.253558 7.106369 34 H 7.135631 6.562581 8.358247 7.873715 8.691540 35 H 6.292187 4.783363 7.243996 5.973777 7.113446 36 H 7.716923 6.443575 8.790189 7.691260 8.785686 37 H 6.503906 5.590799 7.611515 6.844240 7.766521 38 H 7.026895 5.351390 7.892691 6.439245 7.642507 39 H 8.925939 7.166637 9.832341 8.260362 9.541990 40 H 11.190384 10.320332 12.439920 11.660659 12.662692 41 H 11.309238 9.617288 12.265684 10.718142 12.002825 42 H 9.245123 8.570329 10.364224 9.765601 10.607828 43 H 2.913974 4.321534 4.247529 5.318912 5.294676 44 H 9.660675 8.177751 10.375786 9.005188 10.080188 45 H 1.082450 3.403571 2.127577 3.872719 3.387989 46 H 3.394565 1.081397 3.871730 2.141434 3.395194 47 H 2.144328 3.873035 1.082695 3.409688 2.160020 48 H 3.873251 2.146222 3.409809 1.082848 2.158231 31 32 33 34 35 31 C 0.000000 32 H 9.817398 0.000000 33 H 8.424851 3.252135 0.000000 34 H 10.052796 2.641059 1.771751 0.000000 35 H 8.357675 3.059561 4.293398 4.785671 0.000000 36 H 10.070470 2.489480 4.735588 4.559588 1.773188 37 H 9.078332 2.465712 4.855216 4.904451 1.770930 38 H 8.813813 4.055314 2.615342 3.475533 3.520148 39 H 10.701205 4.331843 4.564577 4.596111 3.578265 40 H 14.026359 4.512741 6.168103 4.672186 6.453742 41 H 13.161729 5.812014 6.628332 6.128016 5.567152 42 H 11.879627 4.965462 3.588214 2.553879 6.889971 43 H 6.626753 5.139667 4.695737 5.426757 5.968547 44 H 11.060142 7.043897 4.765618 5.203647 7.210568 45 H 4.579881 6.829854 5.988888 7.148130 6.743453 46 H 4.592347 5.626423 4.525029 6.067167 3.946161 47 H 2.678688 8.951150 7.785519 9.191307 8.255199 48 H 2.677585 8.087999 6.742984 8.397529 6.195932 36 37 38 39 40 36 H 0.000000 37 H 1.767917 0.000000 38 H 4.036428 4.841888 0.000000 39 H 3.208829 4.741723 2.466497 0.000000 40 H 4.948702 6.151916 6.108303 4.947390 0.000000 41 H 4.545058 6.306558 4.818981 2.485397 4.298775 42 H 6.473448 7.228221 4.527846 5.375107 4.765910 43 H 6.823633 5.584586 6.708876 8.408266 9.360632 44 H 7.399786 8.420332 3.713523 4.811903 7.324265 45 H 8.007962 6.700768 7.542777 9.413098 11.209890 46 H 5.640116 5.006262 4.444971 6.161031 9.587231 47 H 9.763729 8.513197 8.919958 10.884038 13.330052 48 H 7.951631 7.268205 6.527981 8.247730 12.016013 41 42 43 44 45 41 H 0.000000 42 H 6.275269 0.000000 43 H 10.520765 7.644731 0.000000 44 H 6.022462 4.172109 9.296292 0.000000 45 H 11.727329 9.284338 2.253477 10.130306 0.000000 46 H 8.612756 8.025368 4.802216 7.432035 4.299034 47 H 13.309415 11.173028 4.690669 11.301128 2.446945 48 H 10.680221 10.170405 6.338534 8.976190 4.955546 46 47 48 46 H 0.000000 47 H 4.954421 0.000000 48 H 2.469248 4.305566 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): 0.2701923 0.0616579 0.0586200 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 3072.8844305256 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 : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.03D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 5.99D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-127815.chk" B after Tr= 0.000205 0.000822 0.000853 Rot= 1.000000 -0.000050 -0.000070 0.000004 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= 42683952. Iteration 1 A*A^-1 deviation from unit magnitude is 4.55D-15 for 2630. Iteration 1 A*A^-1 deviation from orthogonality is 2.70D-15 for 2847 2644. Iteration 1 A^-1*A deviation from unit magnitude is 4.55D-15 for 2630. Iteration 1 A^-1*A deviation from orthogonality is 2.65D-15 for 2276 2147. Error on total polarization charges = 0.02238 SCF Done: E(RB3LYP) = -1795.82555475 A.U. after 12 cycles NFock= 12 Conv=0.33D-08 -V/T= 2.0034 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000112864 0.000033167 -0.000189779 2 9 0.000087304 -0.000096877 -0.000100875 3 9 -0.000142292 -0.000023417 -0.000003181 4 8 0.000091539 -0.000321090 -0.000020809 5 7 -0.000205220 -0.000240295 0.000099018 6 7 0.000134924 -0.000040638 0.000090113 7 7 -0.000238571 0.000251493 0.000190712 8 7 0.000238384 -0.000092204 -0.000222872 9 7 -0.000205102 -0.000061994 0.000083051 10 6 0.000007162 -0.000041263 0.000152442 11 6 -0.000072871 0.000145088 -0.000265209 12 6 0.000120736 0.000055889 0.000023614 13 6 0.000072588 0.000159240 -0.000284148 14 6 -0.000006286 0.000018041 0.000034322 15 6 0.000091188 -0.000117652 0.000217216 16 6 0.000082385 -0.000045842 0.000218517 17 6 0.000176000 -0.000065797 0.000140098 18 6 -0.000097529 0.000122368 -0.000122960 19 6 -0.000125234 -0.000002577 -0.000072462 20 6 -0.000208548 -0.000070510 0.000022261 21 6 0.000289376 -0.000004627 0.000054548 22 6 0.000050612 -0.000069022 0.000086656 23 6 0.000278058 0.000058994 -0.000014891 24 6 0.000046223 0.000004249 -0.000081573 25 6 -0.000205499 0.000289697 -0.000134517 26 6 -0.000040012 0.000067201 -0.000138438 27 6 -0.000087680 -0.000076322 0.000139583 28 6 -0.000156485 0.000007191 -0.000112480 29 6 0.000098119 -0.000046741 0.000195175 30 6 -0.000003532 0.000000290 -0.000012388 31 6 0.000341186 0.000106325 -0.000132505 32 1 -0.000125554 -0.000129084 0.000126991 33 1 -0.000028850 0.000032407 -0.000014883 34 1 -0.000007058 -0.000021419 -0.000012303 35 1 -0.000030439 0.000034748 0.000084000 36 1 -0.000080829 0.000022739 -0.000018787 37 1 0.000005476 -0.000032442 -0.000009064 38 1 -0.000048558 0.000172953 -0.000041847 39 1 0.000080267 0.000036410 0.000007792 40 1 0.000010236 0.000006552 -0.000017342 41 1 0.000010181 0.000005358 0.000037235 42 1 -0.000057149 -0.000050973 0.000022430 43 1 0.000011125 -0.000004770 -0.000025471 44 1 -0.000013167 0.000046512 -0.000012442 45 1 -0.000019801 -0.000026586 0.000054800 46 1 -0.000069508 -0.000017829 0.000015529 47 1 0.000036872 0.000017950 -0.000036475 48 1 0.000028696 0.000005107 0.000001600 ------------------------------------------------------------------- Cartesian Forces: Max 0.000341186 RMS 0.000117183 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000441969 RMS 0.000092835 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= -8.61D-06 DEPred=-2.50D-05 R= 3.44D-01 Trust test= 3.44D-01 RLast= 5.36D-02 DXMaxT set to 3.75D-01 ITU= 0 1 1 -1 0 Eigenvalues --- 0.00250 0.00277 0.00612 0.00701 0.00829 Eigenvalues --- 0.00905 0.01100 0.01178 0.01453 0.01578 Eigenvalues --- 0.01595 0.01668 0.01696 0.01703 0.01753 Eigenvalues --- 0.01926 0.02042 0.02053 0.02113 0.02118 Eigenvalues --- 0.02130 0.02141 0.02154 0.02156 0.02162 Eigenvalues --- 0.02186 0.02195 0.02227 0.02238 0.02268 Eigenvalues --- 0.02279 0.02284 0.02289 0.02346 0.02442 Eigenvalues --- 0.02483 0.02529 0.02911 0.03631 0.04743 Eigenvalues --- 0.04826 0.04993 0.05432 0.05464 0.05620 Eigenvalues --- 0.05848 0.06605 0.07123 0.09371 0.12875 Eigenvalues --- 0.14274 0.15796 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16026 0.16056 0.16871 Eigenvalues --- 0.17215 0.18366 0.19255 0.21778 0.22006 Eigenvalues --- 0.22132 0.22548 0.22799 0.23354 0.23648 Eigenvalues --- 0.23957 0.24060 0.24421 0.24734 0.24911 Eigenvalues --- 0.24988 0.25000 0.25000 0.25000 0.25016 Eigenvalues --- 0.25413 0.26747 0.27223 0.28037 0.28593 Eigenvalues --- 0.28815 0.30944 0.31803 0.32641 0.34462 Eigenvalues --- 0.34572 0.34676 0.34782 0.35028 0.35171 Eigenvalues --- 0.35228 0.35575 0.35616 0.35636 0.35707 Eigenvalues --- 0.35746 0.35791 0.35804 0.36077 0.36177 Eigenvalues --- 0.36238 0.38043 0.40504 0.41378 0.41690 Eigenvalues --- 0.42180 0.42703 0.43213 0.44521 0.45064 Eigenvalues --- 0.45956 0.46400 0.46693 0.47022 0.47234 Eigenvalues --- 0.47532 0.47882 0.48196 0.48474 0.50317 Eigenvalues --- 0.51145 0.52367 0.52962 0.53827 0.58172 Eigenvalues --- 0.61018 0.65214 1.29942 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 1 RFO step: Lambda=-1.90680014D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.57006 0.44604 -0.02752 -0.00901 0.02044 Iteration 1 RMS(Cart)= 0.00766715 RMS(Int)= 0.00001467 Iteration 2 RMS(Cart)= 0.00002787 RMS(Int)= 0.00000037 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000037 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33129 -0.00017 0.00020 -0.00105 -0.00084 3.33045 R2 3.25281 0.00008 0.00003 0.00020 0.00023 3.25304 R3 2.57927 -0.00005 0.00007 -0.00024 -0.00017 2.57909 R4 2.56411 0.00014 -0.00019 0.00066 0.00047 2.56459 R5 2.68157 0.00002 -0.00011 0.00016 0.00004 2.68161 R6 1.84146 0.00018 0.00003 0.00012 0.00015 1.84161 R7 2.57224 0.00023 -0.00003 0.00011 0.00008 2.57232 R8 2.75831 0.00027 -0.00001 0.00045 0.00044 2.75874 R9 2.54237 -0.00015 0.00013 -0.00041 -0.00028 2.54209 R10 2.45209 -0.00003 -0.00006 0.00003 -0.00003 2.45207 R11 2.61434 -0.00017 0.00005 -0.00065 -0.00060 2.61374 R12 2.50153 0.00007 0.00001 0.00017 0.00018 2.50171 R13 2.50644 0.00015 -0.00010 0.00014 0.00004 2.50648 R14 2.56692 -0.00024 0.00000 -0.00046 -0.00046 2.56646 R15 2.18674 -0.00023 0.00001 -0.00021 -0.00021 2.18653 R16 2.97208 -0.00008 0.00021 -0.00140 -0.00119 2.97088 R17 2.93653 0.00014 0.00013 -0.00035 -0.00022 2.93631 R18 2.91819 -0.00029 0.00026 -0.00164 -0.00138 2.91681 R19 2.90882 -0.00011 0.00008 -0.00057 -0.00049 2.90832 R20 2.85789 0.00005 -0.00003 0.00002 -0.00001 2.85789 R21 2.06153 0.00022 -0.00004 0.00069 0.00065 2.06218 R22 2.06017 -0.00002 0.00000 0.00001 0.00001 2.06018 R23 2.05507 -0.00000 -0.00008 0.00037 0.00029 2.05536 R24 2.63731 -0.00001 0.00004 -0.00021 -0.00016 2.63714 R25 2.64462 -0.00021 0.00009 -0.00071 -0.00061 2.64401 R26 2.05848 -0.00007 0.00001 -0.00015 -0.00014 2.05834 R27 2.06222 0.00008 -0.00004 0.00030 0.00025 2.06248 R28 2.06336 0.00003 -0.00001 0.00014 0.00013 2.06349 R29 2.61740 0.00006 -0.00003 0.00024 0.00021 2.61761 R30 2.63211 0.00012 -0.00006 0.00043 0.00037 2.63248 R31 2.04307 0.00006 -0.00002 0.00019 0.00017 2.04324 R32 2.59399 0.00006 -0.00004 0.00032 0.00028 2.59427 R33 2.78534 -0.00003 0.00004 -0.00025 -0.00022 2.78513 R34 2.61662 -0.00004 0.00004 -0.00021 -0.00017 2.61645 R35 2.04425 -0.00002 0.00001 -0.00011 -0.00010 2.04415 R36 2.61519 -0.00008 0.00004 -0.00026 -0.00022 2.61497 R37 2.04527 -0.00004 0.00002 -0.00019 -0.00016 2.04510 R38 2.03868 0.00006 -0.00002 0.00016 0.00014 2.03883 R39 2.03751 -0.00001 0.00001 -0.00010 -0.00009 2.03742 R40 2.65648 -0.00010 0.00001 -0.00027 -0.00026 2.65622 R41 2.65493 -0.00020 0.00009 -0.00086 -0.00077 2.65415 R42 2.03949 0.00005 -0.00002 0.00009 0.00007 2.03956 R43 2.61839 0.00002 -0.00002 0.00018 0.00016 2.61855 R44 2.04553 0.00006 -0.00001 0.00018 0.00017 2.04571 R45 2.62118 0.00011 -0.00005 0.00042 0.00037 2.62155 R46 2.04354 0.00005 -0.00003 0.00027 0.00025 2.04379 R47 2.65435 -0.00011 0.00004 -0.00044 -0.00041 2.65395 R48 2.04600 0.00001 0.00000 0.00000 0.00001 2.04601 R49 2.65128 -0.00010 0.00002 -0.00031 -0.00029 2.65098 R50 2.04629 -0.00000 0.00001 -0.00007 -0.00005 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Maximum Force 0.000442 0.000450 YES RMS Force 0.000093 0.000300 YES Maximum Displacement 0.059561 0.001800 NO RMS Displacement 0.007664 0.001200 NO Predicted change in Energy=-9.513171D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750585 -1.698551 2.558847 2 9 0 -3.577122 -1.144647 1.753096 3 9 0 -7.060122 -1.208397 -1.390677 4 8 0 -0.920214 0.293445 -1.307722 5 7 0 -2.138932 2.084063 0.701057 6 7 0 1.561248 -1.012256 0.220109 7 7 0 -1.817928 2.808915 -0.405493 8 7 0 -3.455214 3.837821 0.753586 9 7 0 8.711941 0.922210 -1.615313 10 6 0 -1.588453 -0.203057 -0.158531 11 6 0 -0.888782 -1.553378 0.239803 12 6 0 -1.450948 0.830195 0.993797 13 6 0 -3.074288 -0.472442 -0.478136 14 6 0 -0.814052 -2.527692 -0.949189 15 6 0 0.483117 -1.367773 0.848558 16 6 0 -3.990751 -0.927694 0.470709 17 6 0 -3.576949 -0.278935 -1.769455 18 6 0 2.668185 -0.966310 1.048139 19 6 0 -5.325341 -1.182229 0.200880 20 6 0 -4.909910 -0.519407 -2.094984 21 6 0 -3.115227 2.717073 1.376155 22 6 0 2.414302 -1.307105 2.353535 23 6 0 -5.757295 -0.967323 -1.096906 24 6 0 3.972448 -0.569181 0.488367 25 6 0 -2.637748 3.845693 -0.330919 26 6 0 5.151054 -0.634998 1.251450 27 6 0 4.057486 -0.110851 -0.836538 28 6 0 6.370785 -0.252609 0.716540 29 6 0 5.273159 0.273520 -1.383259 30 6 0 6.441004 0.206236 -0.608937 31 6 0 7.695427 0.601357 -1.165264 32 1 0 -1.515644 -2.005130 1.010391 33 1 0 -0.393589 1.051435 1.140694 34 1 0 -1.862967 0.445310 1.923896 35 1 0 -0.180324 -2.126812 -1.739191 36 1 0 -1.808622 -2.716086 -1.357264 37 1 0 -0.395938 -3.480368 -0.617601 38 1 0 -1.089727 1.251154 -1.369194 39 1 0 -2.897450 0.061830 -2.538372 40 1 0 -5.994158 -1.532792 0.975416 41 1 0 -5.281300 -0.365264 -3.099730 42 1 0 -3.535679 2.338027 2.294615 43 1 0 3.091947 -1.346061 3.191211 44 1 0 -2.639436 4.625613 -1.076964 45 1 0 5.122899 -0.993962 2.272355 46 1 0 3.157515 -0.057795 -1.433982 47 1 0 7.269882 -0.310287 1.316987 48 1 0 5.322725 0.626309 -2.405796 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436789 0.000000 3 F 8.766194 4.692405 0.000000 4 O 4.659397 4.300684 6.321463 0.000000 5 N 5.109683 3.687783 6.279630 2.954113 0.000000 6 N 2.568632 5.363806 8.772749 3.193239 4.848694 7 N 5.975099 4.835796 6.677574 2.819130 1.361215 8 N 7.183253 5.083194 6.561825 4.820562 2.193404 9 N 9.363503 12.908879 15.916907 9.657555 11.156026 10 C 3.884809 2.914741 5.698075 1.419049 2.504563 11 C 2.843689 3.111959 6.392411 2.409684 3.873836 12 C 3.700093 2.999525 6.426851 2.422142 1.459864 13 C 5.035500 2.383924 4.154665 2.432043 2.966666 14 C 3.929616 4.104840 6.399128 2.845810 5.074141 15 C 1.762396 4.165755 7.870199 3.062439 4.337289 16 C 5.237825 1.364797 3.600638 3.752626 3.543017 17 C 6.283077 3.627371 3.624896 2.756639 3.708785 18 C 2.548647 6.287498 10.032268 4.473664 5.703825 19 C 6.537850 2.338174 2.354401 4.884531 4.590429 20 C 7.422246 4.120069 2.365200 4.147069 4.719557 21 C 5.986735 3.907469 6.215052 4.230278 1.345217 22 C 1.721434 6.023627 10.187914 5.204380 5.912922 23 C 7.500115 3.592646 1.357121 5.003132 5.063218 24 C 3.992839 7.676374 11.209684 5.282821 6.665877 25 C 7.111271 5.488992 6.798846 4.064792 2.101697 26 C 4.712171 8.757423 12.506896 6.653696 7.800009 27 C 4.998502 8.127865 11.185388 5.016270 6.751107 28 C 6.088636 10.041466 13.628763 7.586467 8.824714 29 C 6.315294 9.496073 12.421995 6.193866 7.909585 30 C 6.785568 10.381085 13.597526 7.394825 8.880182 31 C 8.209104 11.774367 14.867826 8.622318 10.119100 32 H 2.761793 2.354089 6.094354 3.318378 4.147973 33 H 3.298896 3.915699 7.480465 2.616606 2.075049 34 H 3.439471 2.344240 6.382128 3.369749 2.063251 35 H 4.418499 4.969804 6.949574 2.567343 5.246183 36 H 4.787573 3.907858 5.463744 3.138312 5.233281 37 H 3.818273 4.603882 7.083138 3.872053 5.978276 38 H 5.245666 4.655716 6.457203 0.974536 2.465869 39 H 6.510664 4.509350 4.500947 2.340429 3.893415 40 H 6.930101 2.568561 2.615322 5.856003 5.293362 41 H 8.377398 5.202074 2.606903 4.760700 5.506329 42 H 5.893712 3.524766 6.211296 4.898756 2.134204 43 H 2.450736 6.825338 11.138993 6.247065 6.732661 44 H 8.044030 6.494951 7.326429 4.666546 3.141869 45 H 4.437978 8.716806 12.723593 7.140980 8.042227 46 H 4.942476 7.529545 10.282309 4.094775 6.099041 47 H 6.780171 10.887784 14.611197 8.621558 9.728210 48 H 7.138425 9.981980 12.559121 6.347507 8.213033 6 7 8 9 10 6 N 0.000000 7 N 5.139216 0.000000 8 N 6.998052 2.254511 0.000000 9 N 7.631733 10.765754 12.733897 0.000000 10 C 3.273955 3.030779 4.543726 10.463582 0.000000 11 C 2.509152 4.506586 5.992960 10.086816 1.572124 12 C 3.614767 2.451126 3.622236 10.492866 1.553826 13 C 4.718806 3.514402 4.498957 11.922810 1.543509 14 C 3.050550 5.457357 7.098939 10.153329 2.574639 15 C 1.297578 4.930738 6.528222 8.889782 2.581123 16 C 5.558295 4.410344 4.803847 13.005076 2.586905 17 C 5.558524 3.806490 4.829932 12.348413 2.560264 18 C 1.383132 6.040743 7.788610 6.869314 4.489718 19 C 6.888713 5.347791 5.385514 14.309874 3.879728 20 C 6.890460 4.846902 5.405176 13.706318 3.857720 21 C 6.092105 2.205830 1.326370 12.330949 3.635032 22 C 2.316494 6.516565 7.967516 7.770576 4.852983 23 C 7.436236 5.500603 5.640328 14.601296 4.340955 24 C 2.466205 6.763059 8.640728 5.395601 5.610360 25 C 6.444754 1.323849 1.358110 11.790329 4.186061 26 C 3.754024 7.948126 9.711943 4.829404 6.898955 27 C 2.856614 6.575053 8.634881 4.830906 5.687251 28 C 4.894401 8.814017 10.643460 3.506958 8.007351 29 C 4.242911 7.593929 9.667204 3.507117 6.986330 30 C 5.097456 8.661713 10.629205 2.585066 8.052488 31 C 6.492392 9.795635 11.768325 1.157062 9.372887 32 H 3.328304 5.027040 6.161814 10.957514 2.149220 33 H 2.987922 2.740104 4.157806 9.514355 2.165510 34 H 4.092998 3.318841 3.926067 11.161636 2.198235 35 H 2.848537 5.368603 7.246771 9.401290 2.860446 36 H 4.092331 5.606389 7.079594 11.134902 2.792983 37 H 3.259434 6.451521 8.049547 10.165214 3.517614 38 H 3.831002 1.971196 4.097874 9.810274 1.956825 39 H 5.351903 3.641568 5.040456 11.677767 2.728971 40 H 7.610887 6.180472 5.944656 15.133019 4.739649 41 H 7.632850 5.415651 5.987367 14.130530 4.723779 42 H 6.442564 3.234655 2.151889 12.934306 4.033202 43 H 3.358856 7.369326 8.699423 7.735118 5.867996 44 H 7.149385 2.103840 2.153375 11.952354 5.026344 45 H 4.110646 8.355107 9.961767 5.627335 7.181712 46 H 2.488992 5.833596 7.980568 5.643132 4.916512 47 H 5.855289 9.761385 11.513119 3.492416 8.981021 48 H 4.871240 7.730064 9.866494 3.492736 7.314535 11 12 13 14 15 11 C 0.000000 12 C 2.562413 0.000000 13 C 2.541710 2.549251 0.000000 14 C 1.539018 3.931443 3.091053 0.000000 15 C 1.512329 2.931342 3.900880 2.501990 0.000000 16 C 3.172855 3.132793 1.395516 3.829820 4.511312 17 C 3.589925 3.658636 1.399150 3.655591 4.952141 18 C 3.694600 4.494178 5.962333 4.307344 2.230589 19 C 4.452227 4.437284 2.456033 4.846097 5.847401 20 C 4.763381 4.829742 2.446613 4.703415 6.202331 21 C 4.948242 2.544863 3.689590 6.181439 5.469224 22 C 3.929234 4.621374 6.232146 4.777039 2.449105 23 C 5.082585 5.113387 2.797554 5.185771 6.548887 24 C 4.966083 5.623783 7.113366 5.367767 3.597627 25 C 5.703908 3.500941 4.342641 6.657940 6.189604 26 C 6.192453 6.767541 8.406791 6.633822 4.742248 27 C 5.263550 5.880352 7.149923 5.439274 4.146748 28 C 7.390574 7.901193 9.522866 7.718325 5.993802 29 C 6.628831 7.153593 8.429447 6.714860 5.533476 30 C 7.585668 8.077189 9.540361 7.760540 6.332315 31 C 8.961346 9.400536 10.844904 9.069116 7.742762 32 H 1.091257 2.836112 2.644658 2.145986 2.104152 33 H 2.800334 1.090199 3.482666 4.165880 2.589696 34 H 2.789258 1.087649 2.842415 4.265394 3.154003 35 H 2.178797 4.222275 3.564018 1.089229 2.777182 36 H 2.179133 4.269840 2.721895 1.091415 3.454804 37 H 2.165947 4.721293 4.029966 1.091953 2.717612 38 H 3.239544 2.427223 2.775473 3.812097 3.775056 39 H 3.789709 3.893452 2.135718 3.683975 4.994326 40 H 5.158141 5.121016 3.429694 5.614929 6.480619 41 H 5.644317 5.732162 3.428578 5.408995 7.058506 42 H 5.135304 2.883017 3.974892 6.450174 5.654623 43 H 4.959838 5.495691 7.228400 5.813433 3.506350 44 H 6.555806 4.483944 5.151491 7.383639 7.026995 45 H 6.370599 6.941018 8.662047 6.926621 4.867701 46 H 4.627185 5.283992 6.318302 4.701996 3.752125 47 H 8.322824 8.801024 10.500029 8.683457 6.884612 48 H 7.094578 7.581651 8.685214 7.051912 6.163521 16 17 18 19 20 16 C 0.000000 17 C 2.368641 0.000000 18 C 6.684036 6.885711 0.000000 19 C 1.385181 2.784786 8.041202 0.000000 20 C 2.755782 1.393047 8.216232 2.425471 0.000000 21 C 3.856255 4.368537 6.864602 4.633620 5.073903 22 C 6.686830 7.345153 1.372828 8.034401 8.605456 23 C 2.362131 2.383298 8.694247 1.384563 1.383781 24 C 7.971285 7.885138 1.473825 9.322412 9.250539 25 C 5.025778 4.468114 7.294525 5.725903 5.227690 26 C 9.179751 9.242872 2.513114 10.543150 10.603536 27 C 8.194526 7.693061 2.492785 9.500607 9.064480 28 C 10.386414 10.253696 3.785310 11.744337 11.628840 29 C 9.523662 8.875740 3.772899 10.814662 10.238661 30 C 10.548599 10.096612 4.284266 11.875627 11.470751 31 C 11.898788 11.322827 5.712258 13.213172 12.689169 32 H 2.752868 3.867334 4.311031 3.980737 4.834436 33 H 4.159977 4.513606 3.668013 5.494969 5.773588 34 H 2.919650 4.135590 4.826071 4.195915 5.134777 35 H 4.565184 3.866863 4.150901 5.579186 5.007926 36 H 3.361773 3.039175 5.374894 4.140995 3.871384 37 H 4.541282 4.657764 4.299306 5.500033 5.596954 38 H 4.067992 2.947483 4.988241 5.130975 4.272640 39 H 3.350975 1.081236 6.700480 3.865985 2.141127 40 H 2.152792 3.866443 8.681151 1.081720 3.410264 41 H 3.837953 2.163769 8.986678 3.400499 1.082222 42 H 3.768110 4.833928 7.138646 4.469767 5.414981 43 H 7.598735 8.379806 2.217328 8.934185 9.625847 44 H 5.921196 5.041138 7.997281 6.525182 5.715124 45 H 9.290261 9.619504 2.743190 10.653271 10.952448 46 H 7.448643 6.746440 2.688079 8.711829 8.107611 47 H 11.309254 11.277449 4.655992 12.674605 12.650400 48 H 9.870665 8.968198 4.638177 11.110664 10.301266 21 22 23 24 25 21 C 0.000000 22 C 6.908326 0.000000 23 C 5.164429 8.876711 0.000000 24 C 7.862746 2.539922 9.866078 0.000000 25 C 2.101397 7.699404 5.786487 7.991059 0.000000 26 C 8.920949 3.025910 11.163212 1.405610 9.123920 27 C 8.021283 3.782545 9.855519 1.404518 7.793333 28 C 9.961853 4.409702 12.283718 2.429877 9.952231 29 C 9.162441 4.963373 11.103720 2.430016 8.743585 30 C 10.078017 5.223100 12.264332 2.810537 9.785023 31 C 11.305100 6.626798 13.544045 4.238540 10.862612 32 H 4.999165 4.211384 4.848644 5.696807 6.106583 33 H 3.199548 3.862376 6.152364 4.702574 3.874245 34 H 2.651242 4.642261 5.127042 6.094425 4.152960 35 H 6.463920 4.914714 5.732325 4.963239 6.610067 36 H 6.220773 5.795546 4.326427 6.437106 6.693114 37 H 7.055343 4.631218 5.940477 5.364790 7.666750 38 H 3.713288 5.716785 5.175130 5.691201 3.194685 39 H 4.735109 7.349793 3.363880 7.533580 4.388384 40 H 5.148805 8.523635 2.161106 10.024919 6.473029 41 H 5.850318 9.478790 2.144843 9.927129 5.690944 42 H 1.078901 6.978018 5.230996 8.251446 3.157969 43 H 7.637572 1.078156 9.840756 2.946895 8.496417 44 H 3.144311 8.515030 6.403309 8.552962 1.079288 45 H 9.079740 2.727846 11.389963 2.164854 9.509308 46 H 7.412425 4.056899 8.967424 2.149664 7.073827 47 H 10.817527 5.064063 13.265214 3.409796 10.869631 48 H 9.480162 5.903240 11.270301 3.410076 8.833949 26 27 28 29 30 26 C 0.000000 27 C 2.414605 0.000000 28 C 1.385674 2.789892 0.000000 29 C 2.789625 1.387265 2.427087 0.000000 30 C 2.415096 2.415264 1.404407 1.402841 0.000000 31 C 3.720607 3.721547 2.454612 2.454053 1.428004 32 H 6.810303 6.169215 8.084147 7.550473 8.415498 33 H 5.796498 5.007237 6.901970 6.252001 7.105436 34 H 7.128517 6.555996 8.351017 7.867089 8.684949 35 H 6.292300 4.778903 7.242947 5.968983 7.110736 36 H 7.718382 6.439692 8.790454 7.687006 8.783866 37 H 6.508349 5.588790 7.614913 6.842264 7.767554 38 H 7.026571 5.350943 7.891187 6.437569 7.640796 39 H 8.923382 7.162206 9.828200 8.254572 9.536786 40 H 11.184721 10.312160 12.433733 11.652405 12.655736 41 H 11.306615 9.612476 12.261635 10.712186 11.997628 42 H 9.240477 8.570723 10.360490 9.766503 10.607043 43 H 2.916882 4.322126 4.250930 5.320385 5.297823 44 H 9.684383 8.206135 10.401817 9.035690 10.109616 45 H 1.082541 3.402971 2.127765 3.872028 3.388174 46 H 3.393951 1.081527 3.871408 2.142030 3.395837 47 H 2.144566 3.872587 1.082700 3.408674 2.159403 48 H 3.872443 2.146346 3.408799 1.082820 2.157710 31 32 33 34 35 31 C 0.000000 32 H 9.816876 0.000000 33 H 8.423312 3.258616 0.000000 34 H 10.046400 2.638140 1.771967 0.000000 35 H 8.354624 3.059099 4.294238 4.781768 0.000000 36 H 10.068229 2.489395 4.736701 4.556687 1.773265 37 H 9.079130 2.465852 4.860951 4.901258 1.771035 38 H 8.811513 4.055517 2.612286 3.477316 3.517751 39 H 10.695118 4.333062 4.558966 4.596634 3.579333 40 H 14.019338 4.503490 6.170245 4.677525 6.443805 41 H 13.155682 5.810544 6.624044 6.130159 5.565436 42 H 11.879585 4.959111 3.586026 2.552993 6.889470 43 H 6.630485 5.140063 4.701230 5.419066 5.968768 44 H 11.091069 7.041783 4.768290 5.204133 7.216718 45 H 4.580411 6.832662 5.991322 7.141097 6.745371 46 H 4.593401 5.621875 4.524344 6.060833 3.938928 47 H 2.678386 8.952762 7.785509 9.184128 8.255032 48 H 2.677547 8.084434 6.740516 8.391255 6.189312 36 37 38 39 40 36 H 0.000000 37 H 1.768306 0.000000 38 H 4.031867 4.840820 0.000000 39 H 3.208953 4.742793 2.459539 0.000000 40 H 4.935615 6.137656 6.107454 4.947639 0.000000 41 H 4.541150 6.303301 4.814234 2.486016 4.298616 42 H 6.470163 7.224451 4.537342 5.380165 4.771545 43 H 6.825041 5.588172 6.710382 8.407328 9.354247 44 H 7.393874 8.423255 3.724777 4.799000 7.307009 45 H 8.011607 6.707580 7.543087 9.411897 11.205416 46 H 5.633376 5.000751 4.444841 6.156021 9.577784 47 H 9.765180 8.518030 8.918337 10.880115 13.324637 48 H 7.945259 7.263989 6.525681 8.240600 12.006921 41 42 43 44 45 41 H 0.000000 42 H 6.281236 0.000000 43 H 10.518991 7.635563 0.000000 44 H 5.998323 4.171792 9.312731 0.000000 45 H 11.726122 9.277587 2.256775 10.151424 0.000000 46 H 8.607140 8.027531 4.801701 7.460993 4.298381 47 H 13.305735 11.168235 4.694750 11.326460 2.447381 48 H 10.672868 10.173257 6.339802 9.008675 4.954827 46 47 48 46 H 0.000000 47 H 4.954104 0.000000 48 H 2.469930 4.304387 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): 0.2701969 0.0616619 0.0586505 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 3073.3779157156 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 : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.02D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 5.99D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-127815.chk" B after Tr= 0.000160 -0.000558 -0.000152 Rot= 1.000000 -0.000022 0.000032 -0.000002 Ang= -0.00 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= 42683952. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3443. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2873 236. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3443. Iteration 1 A^-1*A deviation from orthogonality is 2.85D-15 for 1651 1446. Error on total polarization charges = 0.02238 SCF Done: E(RB3LYP) = -1795.82556086 A.U. after 11 cycles NFock= 11 Conv=0.46D-08 -V/T= 2.0034 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000019876 -0.000055256 -0.000103345 2 9 -0.000103026 0.000007591 -0.000009951 3 9 -0.000012100 0.000012267 0.000002098 4 8 0.000121543 0.000204527 0.000034283 5 7 0.000059937 0.000144051 0.000108717 6 7 -0.000048599 -0.000052075 0.000017017 7 7 -0.000229628 -0.000118728 -0.000207212 8 7 0.000240594 -0.000124886 -0.000013573 9 7 -0.000010008 -0.000014555 -0.000008617 10 6 -0.000101663 0.000017141 0.000089744 11 6 0.000037543 -0.000128553 0.000005117 12 6 0.000118071 0.000090149 0.000106610 13 6 -0.000058019 -0.000019704 -0.000154736 14 6 0.000010313 -0.000080189 -0.000059047 15 6 -0.000095698 0.000071568 0.000133360 16 6 -0.000115693 -0.000029018 0.000088444 17 6 -0.000036720 0.000038834 0.000000450 18 6 -0.000017319 -0.000045939 0.000060709 19 6 0.000071214 0.000002138 0.000092873 20 6 -0.000024258 -0.000014653 0.000013056 21 6 -0.000230611 -0.000272845 0.000156551 22 6 0.000069494 0.000069753 0.000002528 23 6 0.000056922 0.000005153 -0.000063548 24 6 0.000077499 -0.000044389 0.000062193 25 6 0.000150339 0.000268295 -0.000094442 26 6 0.000054810 0.000019658 0.000033486 27 6 0.000051809 0.000080249 -0.000209416 28 6 -0.000027377 -0.000051300 0.000100718 29 6 -0.000045188 -0.000003778 -0.000032438 30 6 -0.000030128 0.000003865 -0.000067117 31 6 -0.000048475 0.000016289 0.000039403 32 1 0.000107174 0.000015772 -0.000048913 33 1 0.000004058 0.000001369 0.000026696 34 1 0.000004731 0.000030112 -0.000058039 35 1 -0.000006217 -0.000019315 0.000002100 36 1 0.000037502 -0.000011378 0.000001919 37 1 -0.000020783 0.000015613 -0.000009051 38 1 -0.000069638 -0.000015720 -0.000051891 39 1 -0.000019945 0.000010414 0.000015377 40 1 -0.000019444 -0.000007095 0.000002017 41 1 -0.000011862 0.000000248 -0.000015618 42 1 -0.000005667 -0.000019302 0.000006465 43 1 0.000042426 -0.000006293 0.000003352 44 1 0.000009078 -0.000002859 -0.000025716 45 1 -0.000001739 0.000004527 0.000018684 46 1 0.000063872 0.000007539 0.000012799 47 1 -0.000000173 -0.000011572 0.000031210 48 1 -0.000018826 0.000012281 -0.000035301 ------------------------------------------------------------------- Cartesian Forces: Max 0.000272845 RMS 0.000079227 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000268343 RMS 0.000061800 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= -6.10D-06 DEPred=-9.51D-06 R= 6.41D-01 TightC=F SS= 1.41D+00 RLast= 3.22D-02 DXNew= 6.3135D-01 9.6656D-02 Trust test= 6.41D-01 RLast= 3.22D-02 DXMaxT set to 3.75D-01 ITU= 1 0 1 1 -1 0 Eigenvalues --- 0.00249 0.00273 0.00582 0.00665 0.00778 Eigenvalues --- 0.00885 0.01086 0.01199 0.01479 0.01554 Eigenvalues --- 0.01591 0.01641 0.01696 0.01703 0.01753 Eigenvalues --- 0.01927 0.02042 0.02053 0.02113 0.02118 Eigenvalues --- 0.02138 0.02141 0.02154 0.02156 0.02162 Eigenvalues --- 0.02186 0.02195 0.02227 0.02237 0.02279 Eigenvalues --- 0.02284 0.02288 0.02317 0.02413 0.02473 Eigenvalues --- 0.02515 0.02864 0.02914 0.03661 0.04740 Eigenvalues --- 0.04861 0.05093 0.05417 0.05497 0.05625 Eigenvalues --- 0.05841 0.06599 0.07563 0.09374 0.12894 Eigenvalues --- 0.14540 0.15859 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16002 0.16025 0.16037 0.16061 0.16841 Eigenvalues --- 0.17217 0.18560 0.19240 0.21848 0.22088 Eigenvalues --- 0.22379 0.22555 0.23089 0.23621 0.23732 Eigenvalues --- 0.24045 0.24368 0.24614 0.24904 0.24967 Eigenvalues --- 0.24995 0.25000 0.25000 0.25012 0.25388 Eigenvalues --- 0.26164 0.26926 0.27755 0.28397 0.28599 Eigenvalues --- 0.30637 0.30964 0.31769 0.32744 0.34569 Eigenvalues --- 0.34668 0.34698 0.34812 0.35023 0.35185 Eigenvalues --- 0.35386 0.35575 0.35633 0.35642 0.35714 Eigenvalues --- 0.35790 0.35803 0.35905 0.36077 0.36181 Eigenvalues --- 0.36320 0.37905 0.40873 0.41412 0.41690 Eigenvalues --- 0.42250 0.42655 0.43433 0.44867 0.45357 Eigenvalues --- 0.45784 0.46452 0.46699 0.47081 0.47454 Eigenvalues --- 0.47602 0.48075 0.48347 0.48930 0.50241 Eigenvalues --- 0.51362 0.52367 0.52977 0.54004 0.58395 Eigenvalues --- 0.60938 0.65242 1.29790 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 1 RFO step: Lambda=-5.61707321D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.10719 0.13088 -0.08828 -0.07993 -0.02942 RFO-DIIS coefs: -0.04044 Iteration 1 RMS(Cart)= 0.00265911 RMS(Int)= 0.00000267 Iteration 2 RMS(Cart)= 0.00000357 RMS(Int)= 0.00000047 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000047 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33045 -0.00004 -0.00055 0.00009 -0.00046 3.32998 R2 3.25304 0.00004 -0.00024 0.00025 0.00000 3.25304 R3 2.57909 -0.00004 -0.00023 0.00005 -0.00018 2.57891 R4 2.56459 0.00001 0.00065 -0.00028 0.00038 2.56496 R5 2.68161 0.00011 0.00031 0.00002 0.00033 2.68194 R6 1.84161 -0.00000 0.00003 0.00003 0.00006 1.84167 R7 2.57232 0.00015 -0.00011 0.00033 0.00022 2.57254 R8 2.75874 -0.00008 0.00022 -0.00014 0.00008 2.75882 R9 2.54209 -0.00008 -0.00023 -0.00004 -0.00027 2.54182 R10 2.45207 0.00004 0.00025 -0.00009 0.00015 2.45222 R11 2.61374 0.00009 -0.00012 0.00012 0.00000 2.61374 R12 2.50171 -0.00006 0.00001 -0.00005 -0.00004 2.50167 R13 2.50648 0.00006 0.00016 0.00005 0.00021 2.50668 R14 2.56646 0.00007 -0.00002 0.00003 0.00001 2.56647 R15 2.18653 -0.00001 0.00003 -0.00005 -0.00002 2.18651 R16 2.97088 0.00027 -0.00084 0.00104 0.00020 2.97109 R17 2.93631 -0.00001 -0.00031 0.00022 -0.00008 2.93622 R18 2.91681 0.00027 -0.00028 0.00052 0.00023 2.91704 R19 2.90832 0.00011 -0.00011 0.00021 0.00010 2.90843 R20 2.85789 0.00007 -0.00005 0.00020 0.00015 2.85804 R21 2.06218 -0.00010 0.00009 -0.00014 -0.00005 2.06213 R22 2.06018 0.00001 0.00002 -0.00001 0.00001 2.06018 R23 2.05536 -0.00006 0.00008 -0.00013 -0.00005 2.05531 R24 2.63714 0.00021 0.00002 0.00026 0.00028 2.63742 R25 2.64401 0.00004 -0.00016 0.00005 -0.00011 2.64390 R26 2.05834 -0.00001 0.00006 -0.00009 -0.00004 2.05831 R27 2.06248 -0.00003 0.00001 -0.00002 -0.00001 2.06247 R28 2.06349 -0.00002 0.00003 -0.00004 -0.00001 2.06348 R29 2.61761 -0.00006 0.00011 -0.00011 0.00000 2.61761 R30 2.63248 -0.00000 0.00016 -0.00004 0.00012 2.63259 R31 2.04324 -0.00002 0.00001 -0.00001 -0.00000 2.04324 R32 2.59427 -0.00006 0.00014 -0.00012 0.00002 2.59429 R33 2.78513 0.00008 -0.00012 0.00018 0.00006 2.78518 R34 2.61645 0.00004 -0.00016 0.00012 -0.00005 2.61640 R35 2.04415 0.00002 -0.00003 0.00003 0.00000 2.04415 R36 2.61497 -0.00005 -0.00015 -0.00002 -0.00017 2.61480 R37 2.04510 0.00002 -0.00006 0.00005 -0.00001 2.04509 R38 2.03883 0.00001 -0.00002 0.00006 0.00004 2.03887 R39 2.03742 0.00003 -0.00004 0.00007 0.00003 2.03745 R40 2.65622 0.00001 0.00006 -0.00005 0.00001 2.65623 R41 2.65415 0.00019 -0.00024 0.00032 0.00008 2.65423 R42 2.03956 0.00002 -0.00003 0.00008 0.00005 2.03961 R43 2.61855 -0.00010 0.00007 -0.00016 -0.00009 2.61845 R44 2.04571 0.00002 -0.00003 0.00008 0.00005 2.04575 R45 2.62155 -0.00009 0.00013 -0.00014 -0.00001 2.62154 R46 2.04379 -0.00006 0.00007 -0.00012 -0.00005 2.04374 R47 2.65395 0.00011 -0.00008 0.00015 0.00007 2.65401 R48 2.04601 0.00002 -0.00003 0.00005 0.00002 2.04603 R49 2.65098 0.00002 -0.00003 0.00001 -0.00002 2.65097 R50 2.04623 0.00003 -0.00006 0.00009 0.00003 2.04627 R51 2.69854 -0.00006 0.00003 -0.00005 -0.00002 2.69852 A1 1.55905 0.00007 0.00005 0.00015 0.00021 1.55926 A2 1.88916 0.00001 -0.00053 0.00031 -0.00022 1.88894 A3 2.10510 -0.00008 0.00008 0.00002 0.00010 2.10520 A4 1.90555 0.00011 0.00012 0.00006 0.00018 1.90572 A5 2.27254 -0.00004 -0.00020 -0.00008 -0.00028 2.27227 A6 1.96505 0.00004 -0.00025 0.00028 0.00003 1.96508 A7 1.79795 0.00004 -0.00046 0.00065 0.00019 1.79813 A8 1.79818 0.00024 -0.00070 0.00122 0.00052 1.79869 A9 1.87144 0.00004 -0.00031 0.00036 0.00004 1.87148 A10 1.90312 -0.00010 -0.00011 -0.00067 -0.00078 1.90234 A11 1.92483 -0.00001 0.00023 -0.00041 -0.00018 1.92466 A12 1.92183 -0.00000 -0.00005 0.00044 0.00039 1.92222 A13 1.90814 0.00004 0.00036 0.00002 0.00038 1.90851 A14 1.93350 0.00003 -0.00012 0.00026 0.00015 1.93365 A15 1.94940 0.00006 0.00003 0.00021 0.00024 1.94964 A16 1.98264 -0.00000 -0.00029 0.00047 0.00017 1.98281 A17 1.85338 -0.00000 0.00015 -0.00005 0.00010 1.85348 A18 1.92264 -0.00003 0.00006 0.00007 0.00013 1.92277 A19 1.88742 -0.00001 0.00003 -0.00031 -0.00027 1.88715 A20 1.86258 -0.00002 0.00004 -0.00047 -0.00044 1.86214 A21 1.96138 -0.00016 -0.00023 -0.00013 -0.00036 1.96102 A22 1.88577 0.00003 0.00009 -0.00007 0.00002 1.88579 A23 1.87223 0.00005 -0.00005 0.00005 -0.00000 1.87223 A24 1.89727 0.00004 0.00015 -0.00003 0.00012 1.89739 A25 1.94480 0.00006 0.00009 0.00009 0.00019 1.94499 A26 1.90074 -0.00002 -0.00006 0.00010 0.00004 1.90078 A27 2.15116 0.00013 -0.00040 0.00035 -0.00005 2.15111 A28 2.10925 -0.00006 0.00027 -0.00024 0.00003 2.10927 A29 2.02273 -0.00007 0.00013 -0.00010 0.00003 2.02276 A30 1.93434 0.00002 0.00021 -0.00013 0.00008 1.93441 A31 1.93252 0.00002 -0.00006 0.00007 0.00001 1.93253 A32 1.91380 -0.00001 0.00002 0.00002 0.00004 1.91384 A33 1.89920 -0.00002 -0.00011 0.00006 -0.00005 1.89916 A34 1.89501 -0.00001 -0.00010 0.00007 -0.00003 1.89498 A35 1.88796 -0.00002 0.00003 -0.00008 -0.00005 1.88791 A36 1.97722 -0.00007 0.00019 -0.00028 -0.00009 1.97713 A37 2.10049 0.00006 -0.00019 0.00025 0.00005 2.10054 A38 2.20483 0.00001 0.00002 -0.00002 -0.00000 2.20483 A39 2.08483 0.00012 -0.00010 0.00027 0.00016 2.08499 A40 2.03289 -0.00012 0.00019 -0.00027 -0.00008 2.03282 A41 2.16546 -0.00000 -0.00009 0.00000 -0.00009 2.16538 A42 2.13597 0.00004 -0.00004 0.00007 0.00003 2.13600 A43 2.06480 -0.00002 0.00032 -0.00024 0.00008 2.06488 A44 2.08238 -0.00002 -0.00029 0.00017 -0.00012 2.08227 A45 1.99655 -0.00000 0.00005 -0.00004 0.00001 1.99656 A46 2.08267 0.00015 -0.00019 0.00039 0.00020 2.08287 A47 2.20396 -0.00014 0.00014 -0.00035 -0.00021 2.20376 A48 2.04278 0.00000 -0.00013 0.00005 -0.00008 2.04270 A49 2.11272 0.00001 -0.00004 0.00008 0.00005 2.11276 A50 2.12769 -0.00002 0.00016 -0.00013 0.00003 2.12772 A51 2.06381 -0.00000 -0.00016 0.00003 -0.00013 2.06368 A52 2.11851 0.00001 -0.00013 0.00011 -0.00002 2.11849 A53 2.10086 -0.00000 0.00029 -0.00014 0.00015 2.10101 A54 1.92633 -0.00021 0.00036 -0.00076 -0.00041 1.92592 A55 2.14686 0.00010 -0.00005 0.00026 0.00021 2.14707 A56 2.20999 0.00012 -0.00031 0.00050 0.00019 2.21018 A57 1.92686 -0.00003 -0.00004 -0.00013 -0.00017 1.92670 A58 2.10199 0.00004 -0.00012 0.00027 0.00015 2.10215 A59 2.25431 -0.00001 0.00016 -0.00014 0.00002 2.25433 A60 2.06556 -0.00002 -0.00017 0.00002 -0.00016 2.06541 A61 2.08201 -0.00002 -0.00011 0.00003 -0.00008 2.08193 A62 2.13561 0.00003 0.00028 -0.00005 0.00024 2.13585 A63 2.12143 -0.00017 0.00027 -0.00048 -0.00021 2.12121 A64 2.09415 0.00013 -0.00013 0.00033 0.00020 2.09435 A65 2.06761 0.00004 -0.00014 0.00015 0.00001 2.06762 A66 1.99675 -0.00018 0.00068 -0.00114 -0.00046 1.99629 A67 2.12699 0.00007 -0.00028 0.00047 0.00019 2.12718 A68 2.15943 0.00011 -0.00040 0.00068 0.00027 2.15971 A69 2.11250 -0.00002 0.00007 -0.00008 -0.00001 2.11248 A70 2.10098 0.00001 0.00001 -0.00001 0.00001 2.10099 A71 2.06968 0.00001 -0.00008 0.00009 0.00001 2.06969 A72 2.11208 -0.00002 0.00010 -0.00010 0.00000 2.11208 A73 2.07913 0.00003 0.00008 0.00002 0.00010 2.07923 A74 2.09198 -0.00002 -0.00018 0.00007 -0.00011 2.09187 A75 2.09267 -0.00002 0.00005 -0.00004 0.00001 2.09268 A76 2.09692 -0.00002 -0.00003 -0.00004 -0.00007 2.09686 A77 2.09359 0.00004 -0.00002 0.00008 0.00006 2.09365 A78 2.09289 -0.00005 0.00005 -0.00009 -0.00004 2.09285 A79 2.09733 0.00001 -0.00005 0.00001 -0.00004 2.09729 A80 2.09296 0.00005 0.00001 0.00008 0.00008 2.09304 A81 2.08862 0.00008 -0.00012 0.00016 0.00004 2.08866 A82 2.09672 -0.00004 0.00010 -0.00010 -0.00000 2.09672 A83 2.09784 -0.00004 0.00002 -0.00006 -0.00003 2.09781 A84 3.14115 0.00001 -0.00003 0.00056 0.00053 3.14167 A85 3.14066 0.00003 -0.00005 0.00100 0.00095 3.14160 D1 0.00805 0.00004 -0.00008 0.00145 0.00137 0.00942 D2 3.11336 0.00000 0.00040 -0.00028 0.00013 3.11348 D3 -0.00496 -0.00004 -0.00004 -0.00117 -0.00120 -0.00616 D4 3.13164 -0.00000 -0.00013 -0.00005 -0.00018 3.13146 D5 -2.76863 -0.00002 -0.00128 -0.00203 -0.00331 -2.77195 D6 -0.68821 -0.00005 -0.00158 -0.00167 -0.00325 -0.69146 D7 1.43850 -0.00008 -0.00166 -0.00204 -0.00369 1.43481 D8 3.13724 0.00011 0.00002 0.00269 0.00270 3.13995 D9 -0.00544 0.00014 -0.00013 0.00334 0.00321 -0.00222 D10 -1.01221 0.00005 0.00204 0.00111 0.00315 -1.00906 D11 1.08094 0.00002 0.00215 0.00095 0.00309 1.08403 D12 3.12764 0.00004 0.00210 0.00105 0.00315 3.13079 D13 2.13073 0.00002 0.00222 0.00030 0.00252 2.13325 D14 -2.05931 -0.00001 0.00233 0.00013 0.00246 -2.05685 D15 -0.01261 0.00000 0.00228 0.00023 0.00252 -0.01009 D16 0.00172 -0.00014 0.00017 -0.00324 -0.00308 -0.00136 D17 -3.13585 -0.00004 -0.00027 -0.00108 -0.00135 -3.13720 D18 -3.14109 -0.00010 -0.00000 -0.00250 -0.00251 3.13959 D19 0.00452 -0.00001 -0.00043 -0.00034 -0.00078 0.00375 D20 -0.00877 -0.00002 0.00018 -0.00131 -0.00113 -0.00990 D21 -3.11150 0.00001 -0.00034 0.00054 0.00020 -3.11130 D22 0.00492 -0.00001 -0.00021 0.00039 0.00018 0.00510 D23 -3.13379 -0.00000 -0.00000 0.00012 0.00011 -3.13367 D24 0.00756 -0.00010 0.00006 -0.00246 -0.00240 0.00516 D25 -3.13861 -0.00003 -0.00001 -0.00066 -0.00066 -3.13927 D26 0.00270 0.00007 -0.00012 0.00162 0.00150 0.00421 D27 3.14009 -0.00003 0.00033 -0.00064 -0.00030 3.13979 D28 -0.00661 0.00002 0.00003 0.00060 0.00063 -0.00598 D29 3.13965 -0.00005 0.00010 -0.00124 -0.00114 3.13852 D30 -0.92170 -0.00004 0.00154 -0.00059 0.00095 -0.92075 D31 1.26599 -0.00003 0.00142 0.00005 0.00146 1.26745 D32 -2.97548 -0.00006 0.00139 -0.00031 0.00109 -2.97440 D33 -2.99005 0.00006 0.00189 -0.00024 0.00165 -2.98840 D34 -0.80237 0.00007 0.00177 0.00040 0.00216 -0.80020 D35 1.23935 0.00005 0.00174 0.00004 0.00179 1.24114 D36 1.16508 -0.00001 0.00184 -0.00087 0.00097 1.16606 D37 -2.93041 0.00000 0.00171 -0.00023 0.00149 -2.92893 D38 -0.88870 -0.00002 0.00169 -0.00058 0.00111 -0.88759 D39 1.13978 -0.00004 -0.00046 -0.00022 -0.00068 1.13910 D40 -0.94668 -0.00001 -0.00053 -0.00003 -0.00056 -0.94723 D41 -3.04147 -0.00004 -0.00061 -0.00019 -0.00080 -3.04227 D42 -3.09461 -0.00006 -0.00094 0.00007 -0.00087 -3.09548 D43 1.10212 -0.00002 -0.00101 0.00026 -0.00075 1.10137 D44 -0.99268 -0.00006 -0.00109 0.00010 -0.00099 -0.99367 D45 -0.98167 0.00002 -0.00060 0.00056 -0.00004 -0.98171 D46 -3.06813 0.00005 -0.00067 0.00075 0.00008 -3.06805 D47 1.12026 0.00002 -0.00075 0.00059 -0.00016 1.12010 D48 -3.10666 0.00008 0.00074 0.00094 0.00169 -3.10497 D49 0.04583 0.00006 0.00090 0.00020 0.00110 0.04693 D50 1.12299 0.00002 0.00077 0.00074 0.00151 1.12450 D51 -2.00771 -0.00001 0.00093 -0.00001 0.00092 -2.00679 D52 -0.99802 -0.00003 0.00067 0.00001 0.00068 -0.99734 D53 2.15446 -0.00006 0.00083 -0.00074 0.00009 2.15456 D54 1.12765 0.00001 -0.00122 0.00184 0.00063 1.12828 D55 -0.98173 -0.00000 -0.00118 0.00181 0.00063 -0.98110 D56 -3.06369 0.00001 -0.00119 0.00185 0.00066 -3.06303 D57 -1.09286 -0.00002 -0.00090 0.00101 0.00011 -1.09275 D58 3.08095 -0.00003 -0.00087 0.00098 0.00011 3.08106 D59 0.99898 -0.00002 -0.00088 0.00102 0.00014 0.99913 D60 -3.12232 0.00003 -0.00100 0.00171 0.00072 -3.12160 D61 1.05149 0.00002 -0.00097 0.00168 0.00072 1.05221 D62 -1.03047 0.00003 -0.00097 0.00173 0.00075 -1.02972 D63 1.92242 -0.00001 -0.00076 0.00033 -0.00043 1.92199 D64 -1.26054 -0.00005 -0.00020 -0.00165 -0.00185 -1.26239 D65 -2.15887 0.00005 -0.00089 0.00102 0.00013 -2.15873 D66 0.94136 0.00001 -0.00034 -0.00095 -0.00129 0.94007 D67 -0.11392 0.00001 -0.00080 0.00043 -0.00037 -0.11429 D68 2.98631 -0.00003 -0.00024 -0.00154 -0.00179 2.98452 D69 0.00725 0.00001 -0.00007 -0.00012 -0.00019 0.00707 D70 -3.13482 -0.00001 -0.00004 -0.00027 -0.00031 -3.13513 D71 3.13845 0.00003 -0.00022 0.00060 0.00038 3.13882 D72 -0.00362 0.00002 -0.00019 0.00045 0.00025 -0.00337 D73 3.13503 0.00000 0.00010 0.00007 0.00016 3.13520 D74 0.00256 0.00001 0.00028 -0.00006 0.00023 0.00279 D75 0.00357 -0.00002 0.00025 -0.00063 -0.00038 0.00318 D76 -3.12891 -0.00002 0.00044 -0.00076 -0.00032 -3.12923 D77 -3.14049 -0.00002 0.00006 -0.00017 -0.00011 -3.14060 D78 0.00154 -0.00001 -0.00002 -0.00010 -0.00011 0.00143 D79 0.00157 -0.00000 0.00003 -0.00002 0.00001 0.00158 D80 -3.13958 0.00000 -0.00004 0.00005 0.00001 -3.13957 D81 -0.00154 0.00001 -0.00014 0.00040 0.00025 -0.00129 D82 -3.14042 0.00001 0.00000 0.00008 0.00009 -3.14033 D83 3.13084 0.00001 -0.00033 0.00052 0.00019 3.13103 D84 -0.00803 0.00000 -0.00018 0.00021 0.00002 -0.00801 D85 0.00129 0.00003 0.00014 0.00072 0.00086 0.00215 D86 -3.13475 -0.00001 0.00025 -0.00052 -0.00027 -3.13503 D87 3.13976 0.00003 -0.00008 0.00102 0.00093 3.14069 D88 0.00371 -0.00001 0.00003 -0.00022 -0.00020 0.00351 D89 -3.02861 -0.00003 -0.00089 -0.00122 -0.00211 -3.03071 D90 0.11394 -0.00002 -0.00101 -0.00088 -0.00189 0.11204 D91 0.11625 -0.00003 -0.00066 -0.00153 -0.00219 0.11407 D92 -3.02439 -0.00002 -0.00078 -0.00119 -0.00197 -3.02636 D93 3.14155 0.00001 -0.00009 0.00028 0.00019 -3.14145 D94 0.00073 -0.00001 0.00009 -0.00025 -0.00016 0.00058 D95 -0.00049 0.00000 -0.00002 0.00021 0.00019 -0.00030 D96 -3.14131 -0.00001 0.00017 -0.00032 -0.00016 -3.14146 D97 -3.14154 -0.00001 0.00015 -0.00047 -0.00032 3.14133 D98 -0.00073 0.00000 -0.00004 0.00007 0.00003 -0.00070 D99 -0.00264 -0.00001 0.00000 -0.00016 -0.00015 -0.00279 D100 3.13817 0.00001 -0.00018 0.00038 0.00020 3.13837 D101 -3.13593 0.00000 -0.00011 0.00013 0.00002 -3.13591 D102 0.01281 -0.00000 -0.00014 0.00003 -0.00011 0.01270 D103 0.00473 -0.00001 0.00001 -0.00021 -0.00019 0.00454 D104 -3.12972 -0.00001 -0.00002 -0.00030 -0.00032 -3.13004 D105 3.13699 -0.00000 0.00010 -0.00013 -0.00003 3.13696 D106 -0.00306 -0.00000 0.00015 -0.00022 -0.00007 -0.00313 D107 -0.00368 0.00001 -0.00002 0.00020 0.00018 -0.00350 D108 3.13946 0.00000 0.00003 0.00011 0.00014 3.13959 D109 -0.00268 0.00000 -0.00001 0.00013 0.00011 -0.00257 D110 -3.14036 -0.00000 0.00000 -0.00004 -0.00003 -3.14039 D111 3.13190 0.00001 0.00001 0.00022 0.00024 3.13213 D112 -0.00578 0.00000 0.00003 0.00006 0.00009 -0.00569 D113 0.00060 -0.00000 0.00003 -0.00011 -0.00009 0.00051 D114 -3.13988 -0.00000 -0.00004 0.00001 -0.00003 -3.13991 D115 3.14063 -0.00000 -0.00002 -0.00003 -0.00004 3.14059 D116 0.00016 0.00000 -0.00008 0.00010 0.00001 0.00017 D117 -0.00050 -0.00000 0.00002 -0.00004 -0.00001 -0.00052 D118 -3.14141 -0.00001 0.00007 -0.00021 -0.00013 -3.14154 D119 3.13718 0.00000 0.00000 0.00013 0.00013 3.13731 D120 -0.00373 -0.00000 0.00006 -0.00004 0.00001 -0.00371 D121 0.00154 0.00000 -0.00003 0.00003 0.00000 0.00154 D122 -3.14074 0.00000 -0.00008 0.00020 0.00012 -3.14062 D123 -3.14117 -0.00000 0.00004 -0.00009 -0.00006 -3.14123 D124 -0.00026 0.00000 -0.00002 0.00008 0.00006 -0.00020 Item Value Threshold Converged? Maximum Force 0.000268 0.000450 YES RMS Force 0.000062 0.000300 YES Maximum Displacement 0.010323 0.001800 NO RMS Displacement 0.002659 0.001200 NO Predicted change in Energy=-2.798431D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750423 -1.700216 2.556534 2 9 0 -3.577022 -1.143892 1.754192 3 9 0 -7.062346 -1.207890 -1.386857 4 8 0 -0.922401 0.294460 -1.309004 5 7 0 -2.139016 2.083568 0.700204 6 7 0 1.561785 -1.012376 0.218746 7 7 0 -1.821498 2.806435 -0.408789 8 7 0 -3.452057 3.839242 0.755615 9 7 0 8.714023 0.921717 -1.612090 10 6 0 -1.589270 -0.203392 -0.159388 11 6 0 -0.888360 -1.553681 0.237295 12 6 0 -1.450693 0.829805 0.992801 13 6 0 -3.075459 -0.472879 -0.477851 14 6 0 -0.812834 -2.526838 -0.952665 15 6 0 0.483285 -1.367848 0.846754 16 6 0 -3.991370 -0.927491 0.472048 17 6 0 -3.579139 -0.279506 -1.768734 18 6 0 2.668366 -0.966411 1.047253 19 6 0 -5.326236 -1.181735 0.203310 20 6 0 -4.912444 -0.519877 -2.093190 21 6 0 -3.112970 2.717650 1.377386 22 6 0 2.413965 -1.307338 2.352523 23 6 0 -5.758970 -0.967237 -1.094257 24 6 0 3.973004 -0.569235 0.488306 25 6 0 -2.638036 3.845575 -0.331496 26 6 0 5.150600 -0.632844 1.253143 27 6 0 4.059494 -0.112920 -0.837245 28 6 0 6.370738 -0.250491 0.719263 29 6 0 5.275623 0.271420 -1.382955 30 6 0 6.442430 0.206231 -0.606907 31 6 0 7.697293 0.601464 -1.162130 32 1 0 -1.514714 -2.006994 1.007345 33 1 0 -0.393226 1.051147 1.138794 34 1 0 -1.861978 0.445166 1.923295 35 1 0 -0.179039 -2.125001 -1.742101 36 1 0 -1.807185 -2.715251 -1.361258 37 1 0 -0.394472 -3.479683 -0.621901 38 1 0 -1.095190 1.251576 -1.371088 39 1 0 -2.900291 0.061020 -2.538329 40 1 0 -5.994630 -1.531755 0.978457 41 1 0 -5.284574 -0.365897 -3.097678 42 1 0 -3.531355 2.339715 2.297271 43 1 0 3.091302 -1.346533 3.190455 44 1 0 -2.640891 4.625032 -1.078058 45 1 0 5.121279 -0.989942 2.274696 46 1 0 3.160370 -0.061418 -1.436051 47 1 0 7.269016 -0.306443 1.321120 48 1 0 5.326268 0.622605 -2.406009 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436218 0.000000 3 F 8.765391 4.692309 0.000000 4 O 4.660413 4.301051 6.321554 0.000000 5 N 5.109974 3.687174 6.279228 2.952622 0.000000 6 N 2.568401 5.364907 8.774498 3.195782 4.848979 7 N 5.976439 4.833781 6.673673 2.815809 1.361330 8 N 7.182600 5.083739 6.564900 4.819470 2.193066 9 N 9.363273 12.910011 15.921048 9.661572 11.157287 10 C 3.884698 2.915045 5.698268 1.419221 2.504258 11 C 2.843580 3.114130 6.393399 2.409943 3.874017 12 C 3.700159 2.999412 6.426945 2.421568 1.459905 13 C 5.035000 2.384081 4.154732 2.432136 2.966507 14 C 3.929574 4.108570 6.401917 2.845822 5.074109 15 C 1.762151 4.166496 7.870905 3.063742 4.337074 16 C 5.237059 1.364700 3.600700 3.752850 3.542563 17 C 6.282632 3.627419 3.624977 2.756637 3.708602 18 C 2.548510 6.287777 10.033442 4.476086 5.703835 19 C 6.536992 2.338036 2.354441 4.884671 4.589933 20 C 7.421670 4.120084 2.365237 4.147112 4.719416 21 C 5.986129 3.907536 6.216790 4.229318 1.345073 22 C 1.721437 6.023009 10.187900 5.206138 5.912532 23 C 7.499181 3.592459 1.357320 5.003039 5.062763 24 C 3.992707 7.676952 11.211738 5.285951 6.666262 25 C 7.111832 5.488767 6.798957 4.063169 2.101926 26 C 4.711652 8.756917 12.508250 6.656262 7.798918 27 C 4.998719 8.129872 11.189118 5.020736 6.753505 28 C 6.088120 10.041274 13.630851 7.589514 8.824064 29 C 6.315406 9.498112 12.426337 6.198508 7.912036 30 C 6.785340 10.382053 13.600994 7.398747 8.881112 31 C 8.208848 11.775456 14.871826 8.626409 10.120172 32 H 2.761330 2.357082 6.094833 3.318584 4.149311 33 H 3.299684 3.915797 7.480596 2.616165 2.075099 34 H 3.439229 2.344158 6.382282 3.369462 2.063265 35 H 4.418438 4.973221 6.953215 2.567869 5.245800 36 H 4.787561 3.912482 5.467130 3.137505 5.233393 37 H 3.818342 4.607641 7.085671 3.872334 5.978391 38 H 5.248388 4.654582 6.454159 0.974568 2.464150 39 H 6.510552 4.509491 4.500969 2.340466 3.893371 40 H 6.929246 2.568468 2.615266 5.856198 5.292802 41 H 8.376856 5.202082 2.606978 4.760671 5.506209 42 H 5.892528 3.525981 6.214998 4.898463 2.134208 43 H 2.450849 6.824255 11.138562 6.248824 6.732248 44 H 8.044876 6.494495 7.325817 4.664805 3.142155 45 H 4.437150 8.715220 12.723804 7.142734 8.039737 46 H 4.943099 7.532718 10.286920 4.100220 6.103117 47 H 6.779447 10.886938 14.612792 8.624265 9.726703 48 H 7.138675 9.984806 12.564519 6.352712 8.216656 6 7 8 9 10 6 N 0.000000 7 N 5.140401 0.000000 8 N 6.997502 2.254162 0.000000 9 N 7.631984 10.770204 12.733086 0.000000 10 C 3.275147 3.029058 4.544238 10.465852 0.000000 11 C 2.509296 4.505417 5.993732 10.087298 1.572232 12 C 3.614943 2.451329 3.621937 10.493586 1.553783 13 C 4.720205 3.511565 4.500850 11.925740 1.543632 14 C 3.050347 5.454998 7.100049 10.153244 2.574983 15 C 1.297658 4.930826 6.527557 8.890054 2.581427 16 C 5.559577 4.407542 4.805519 13.007313 2.587105 17 C 5.560240 3.802865 4.832450 12.352704 2.560344 18 C 1.383134 6.042624 7.787100 6.869286 4.490618 19 C 6.890120 5.344469 5.387745 14.312549 3.879899 20 C 6.892259 4.843089 5.408359 13.710953 3.857880 21 C 6.091705 2.205947 1.326479 12.330454 3.635358 22 C 2.316509 6.518214 7.965401 7.770301 4.853275 23 C 7.437705 5.496740 5.643236 14.604924 4.340948 24 C 2.466377 6.765810 8.639309 5.395541 5.611795 25 C 6.445226 1.323827 1.358116 11.792290 4.186128 26 C 3.754146 7.949893 9.708387 4.829514 6.899675 27 C 2.857042 6.579686 8.635981 4.830683 5.690009 28 C 4.894591 8.816464 10.640232 3.507173 8.008494 29 C 4.243368 7.598976 9.668259 3.506848 6.989229 30 C 5.097784 8.665611 10.628081 2.585043 8.054581 31 C 6.492746 9.799837 11.767283 1.157050 9.375155 32 H 3.328062 5.026793 6.164020 10.957456 2.149373 33 H 2.987755 2.741534 4.156531 9.514520 2.165564 34 H 4.092929 3.319012 3.925759 11.161444 2.198310 35 H 2.848389 5.366046 7.247305 9.401380 2.861173 36 H 4.092207 5.603251 7.081535 11.134912 2.793101 37 H 3.259023 6.449581 8.050654 10.164521 3.517888 38 H 3.835696 1.967519 4.095571 9.817716 1.956851 39 H 5.353855 3.638136 5.042764 11.682936 2.729111 40 H 7.612248 6.177328 5.946591 15.135221 4.739877 41 H 7.634739 5.411720 5.990758 14.135970 4.723900 42 H 6.441806 3.234842 2.152110 12.932251 4.034138 43 H 3.358889 7.371384 8.696910 7.734623 5.868217 44 H 7.150144 2.103954 2.153558 11.955493 5.026286 45 H 4.110648 8.355580 9.956441 5.627553 7.181566 46 H 2.489608 5.839422 7.983904 5.642748 4.920274 47 H 5.855430 9.763198 11.508601 3.492870 8.981746 48 H 4.871738 7.736185 9.869225 3.492372 7.318076 11 12 13 14 15 11 C 0.000000 12 C 2.562814 0.000000 13 C 2.542238 2.549445 0.000000 14 C 1.539072 3.931762 3.092518 0.000000 15 C 1.512410 2.931088 3.901309 2.502218 0.000000 16 C 3.174255 3.132781 1.395662 3.832859 4.511857 17 C 3.589981 3.658815 1.399094 3.656352 4.952631 18 C 3.694755 4.493996 5.963309 4.307361 2.230680 19 C 4.453565 4.437277 2.456105 4.849369 5.848007 20 C 4.763734 4.829980 2.446638 4.704836 6.202920 21 C 4.949037 2.544608 3.690906 6.182590 5.468630 22 C 3.929405 4.620801 6.232264 4.777413 2.449189 23 C 5.083285 5.113357 2.797423 5.188127 6.549332 24 C 4.966387 5.623906 7.115025 5.367760 3.597833 25 C 5.704108 3.501201 4.343017 6.657691 6.189563 26 C 6.192650 6.766401 8.407733 6.634406 4.742279 27 C 5.264189 5.882172 7.153062 5.438741 4.147284 28 C 7.390880 7.900421 9.524347 7.718861 5.993901 29 C 6.629547 7.155371 8.432898 6.714515 5.534014 30 C 7.586201 8.077704 9.542959 7.760675 6.332635 31 C 8.961946 9.401144 10.847794 9.069311 7.743108 32 H 1.091232 2.837559 2.644852 2.145813 2.103877 33 H 2.800533 1.090203 3.482897 4.165603 2.589419 34 H 2.790325 1.087622 2.842683 4.266691 3.153762 35 H 2.178888 4.222283 3.566102 1.089209 2.777431 36 H 2.179187 4.270375 2.723446 1.091413 3.455006 37 H 2.166016 4.721711 4.031043 1.091946 2.717950 38 H 3.240238 2.427394 2.773641 3.811983 3.777802 39 H 3.789356 3.893744 2.135720 3.683587 4.994901 40 H 5.159825 5.120990 3.429812 5.618757 6.481326 41 H 5.644430 5.732397 3.428575 5.409918 7.059083 42 H 5.136873 2.882816 3.977415 6.452580 5.653968 43 H 4.960017 5.495075 7.228325 5.813849 3.506443 44 H 6.555762 4.484281 5.151485 7.382869 7.027090 45 H 6.370601 6.938699 8.662008 6.927597 4.867527 46 H 4.628082 5.287295 6.322421 4.700883 3.752964 47 H 8.323044 8.799556 10.501056 8.684271 6.884602 48 H 7.095412 7.584328 8.689470 7.051225 6.164159 16 17 18 19 20 16 C 0.000000 17 C 2.368738 0.000000 18 C 6.684644 6.887158 0.000000 19 C 1.385181 2.784838 8.041907 0.000000 20 C 2.755897 1.393109 8.217691 2.425529 0.000000 21 C 3.857237 4.370163 6.863318 4.634890 5.075883 22 C 6.686463 7.345644 1.372837 8.034027 8.605854 23 C 2.362054 2.383182 8.695174 1.384539 1.383692 24 C 7.972444 7.887524 1.473855 9.323746 9.252986 25 C 5.025868 4.468514 7.294796 5.725931 5.228161 26 C 9.180007 9.244724 2.512994 10.543601 10.605449 27 C 8.197206 7.697021 2.492993 9.503528 9.068554 28 C 10.387143 10.256268 3.785192 11.745324 11.631537 29 C 9.526573 8.880268 3.773053 10.817916 10.243403 30 C 10.550528 10.100378 4.284261 11.877895 11.474730 31 C 11.900970 11.327047 5.712242 13.215768 12.693689 32 H 2.754214 3.866869 4.310750 3.981862 4.834191 33 H 4.160072 4.513801 3.667733 5.495041 5.773835 34 H 2.919694 4.135803 4.825351 4.195978 5.135056 35 H 4.568408 3.868752 4.150969 5.582832 5.010470 36 H 3.365674 3.039525 5.374935 4.145270 3.872728 37 H 4.544016 4.658160 4.299255 5.503074 5.597964 38 H 4.066121 2.944883 4.993215 5.128497 4.269766 39 H 3.351115 1.081235 6.702384 3.866036 2.141110 40 H 2.152821 3.866495 8.681696 1.081720 3.410284 41 H 3.838061 2.163809 8.988345 3.400567 1.082215 42 H 3.770635 4.836838 7.136495 4.472905 5.418563 43 H 7.597998 8.380148 2.217360 8.933372 9.626017 44 H 5.920907 5.041016 7.998087 6.524686 5.714940 45 H 9.289446 9.620359 2.742982 10.652605 10.953309 46 H 7.452402 6.751238 2.688471 8.715795 8.112480 47 H 11.309417 11.279645 4.655807 12.675015 12.652708 48 H 9.874431 8.973639 4.638365 11.114856 10.307004 21 22 23 24 25 21 C 0.000000 22 C 6.906405 0.000000 23 C 5.166114 8.876532 0.000000 24 C 7.861622 2.539823 9.867838 0.000000 25 C 2.101916 7.699297 5.786639 7.991775 0.000000 26 C 8.917837 3.025351 11.164265 1.405615 9.123056 27 C 8.022528 3.782726 9.858912 1.404561 7.796304 28 C 9.959102 4.409140 12.285455 2.429829 9.951877 29 C 9.163625 4.963402 11.107649 2.430049 8.746779 30 C 10.077217 5.222800 12.267383 2.810499 9.786497 31 C 11.304387 6.626452 13.547562 4.238491 10.864309 32 H 5.001361 4.211121 4.848869 5.696631 6.107938 33 H 3.198620 3.862112 6.152365 4.702418 3.874242 34 H 2.650884 4.641034 5.127089 6.093867 4.153207 35 H 6.464551 4.915097 5.735481 4.963324 6.609406 36 H 6.222673 5.795903 4.329370 6.437147 6.692919 37 H 7.056509 4.631803 5.942502 5.364524 7.666636 38 H 3.711457 5.720794 5.172099 5.697306 3.192171 39 H 4.736637 7.350792 3.363733 7.536572 4.388820 40 H 5.149811 8.523080 2.161102 10.025987 6.472896 41 H 5.852378 9.479373 2.144845 9.929924 5.691435 42 H 1.078922 6.975019 5.234564 8.249228 3.158489 43 H 7.635299 1.078171 9.840220 2.946727 8.496318 44 H 3.144864 8.515484 6.402824 8.554386 1.079313 45 H 9.074925 2.726967 11.389915 2.164882 9.506914 46 H 7.415755 4.057429 8.971730 2.149745 7.078568 47 H 10.813600 5.063310 13.266465 3.409741 10.868305 48 H 9.482827 5.903373 11.275229 3.410113 8.838623 26 27 28 29 30 26 C 0.000000 27 C 2.414654 0.000000 28 C 1.385626 2.789892 0.000000 29 C 2.789684 1.387259 2.427136 0.000000 30 C 2.415089 2.415222 1.404443 1.402832 0.000000 31 C 3.720579 3.721488 2.454632 2.454012 1.427993 32 H 6.809927 6.169426 8.083851 7.550721 8.415480 33 H 5.795075 5.008642 6.900832 6.253243 7.105459 34 H 7.126532 6.557123 8.349326 7.868089 8.684596 35 H 6.293097 4.778326 7.243734 5.968682 7.111059 36 H 7.718956 6.439304 8.791021 7.686797 8.784091 37 H 6.509079 5.587422 7.615411 6.841050 7.767202 38 H 7.031893 5.358881 7.897206 6.445782 7.648035 39 H 8.926004 7.166767 9.831629 8.259826 9.541379 40 H 11.184795 10.314808 12.434273 11.655313 12.657584 41 H 11.309013 9.616921 12.264937 10.717473 12.002246 42 H 9.235944 8.570974 10.356193 9.766514 10.604829 43 H 2.916031 4.322218 4.250036 5.320255 5.297272 44 H 9.684373 8.209832 10.402431 9.039807 10.112098 45 H 1.082566 3.403047 2.127747 3.872114 3.388200 46 H 3.394011 1.081502 3.871382 2.141938 3.395738 47 H 2.144492 3.872599 1.082712 3.408748 2.159483 48 H 3.872519 2.146331 3.408892 1.082837 2.157766 31 32 33 34 35 31 C 0.000000 32 H 9.816911 0.000000 33 H 8.423358 3.259944 0.000000 34 H 10.046091 2.640576 1.771973 0.000000 35 H 8.355033 3.058988 4.293407 4.782590 0.000000 36 H 10.068533 2.489467 4.736591 4.558456 1.773217 37 H 9.078782 2.465400 4.860912 4.902655 1.770995 38 H 8.818960 4.056010 2.613892 3.477243 3.518275 39 H 10.700223 4.332240 4.559272 4.596928 3.580207 40 H 14.021465 4.505145 6.170317 4.677579 6.447827 41 H 13.160966 5.810014 6.624274 6.130429 5.567633 42 H 11.877353 4.962321 3.584737 2.552645 6.891172 43 H 6.629845 5.139802 4.701076 5.417643 5.969192 44 H 11.093882 7.042794 4.768553 5.204432 7.215582 45 H 4.580414 6.832055 5.988829 7.137849 6.746583 46 H 4.593269 5.622442 4.527214 6.063481 3.937473 47 H 2.678479 8.952332 7.783717 9.181644 8.256149 48 H 2.677581 8.084850 6.742543 8.393166 6.188579 36 37 38 39 40 36 H 0.000000 37 H 1.768265 0.000000 38 H 4.030230 4.841187 0.000000 39 H 3.207500 4.742193 2.457288 0.000000 40 H 4.940610 6.141444 6.105064 4.947691 0.000000 41 H 4.541680 6.303827 4.811266 2.485948 4.298638 42 H 6.473815 7.226825 4.536057 5.382724 4.774440 43 H 6.825442 5.588829 6.714504 8.408291 9.353149 44 H 7.392904 8.422641 3.722266 4.798946 7.306357 45 H 8.012519 6.709143 7.547226 9.413570 11.204340 46 H 5.632497 4.998428 4.453982 6.161299 9.581532 47 H 9.766009 8.519028 8.923864 10.883252 13.324531 48 H 7.944743 7.262140 6.534660 8.246766 12.010770 41 42 43 44 45 41 H 0.000000 42 H 6.284871 0.000000 43 H 10.519390 7.631893 0.000000 44 H 5.998108 4.172343 9.313315 0.000000 45 H 11.727473 9.271203 2.255345 10.149886 0.000000 46 H 8.612247 8.030088 4.802172 7.466297 4.298484 47 H 13.308717 11.162574 4.693560 11.326154 2.447295 48 H 10.679210 10.174812 6.339795 9.014350 4.954930 46 47 48 46 H 0.000000 47 H 4.954090 0.000000 48 H 2.469782 4.304520 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): 0.2703077 0.0616435 0.0586319 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 3073.2373613565 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 : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.02D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 5.99D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-127815.chk" B after Tr= -0.000107 -0.000196 0.000270 Rot= 1.000000 -0.000035 -0.000010 0.000017 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42683952. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1886. Iteration 1 A*A^-1 deviation from orthogonality is 2.74D-15 for 1639 722. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1886. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2441 662. Error on total polarization charges = 0.02238 SCF Done: E(RB3LYP) = -1795.82556345 A.U. after 10 cycles NFock= 10 Conv=0.74D-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 -0.000011960 0.000035342 0.000029156 2 9 -0.000039178 -0.000006629 0.000010981 3 9 0.000094651 0.000020146 0.000019902 4 8 0.000134656 -0.000011660 0.000039480 5 7 -0.000095107 -0.000088510 -0.000151721 6 7 -0.000086769 0.000036972 0.000014196 7 7 0.000095881 0.000069596 0.000069052 8 7 0.000043998 -0.000068305 0.000016683 9 7 0.000018406 0.000021824 0.000010631 10 6 -0.000025429 0.000081889 -0.000049554 11 6 0.000022154 -0.000118270 0.000026431 12 6 0.000051414 0.000032929 0.000066610 13 6 -0.000046871 -0.000045404 -0.000006326 14 6 0.000003263 -0.000036839 -0.000054239 15 6 -0.000006346 -0.000029485 -0.000004480 16 6 -0.000094310 -0.000012542 -0.000004766 17 6 -0.000063308 0.000007634 -0.000044978 18 6 -0.000020997 -0.000022055 0.000046302 19 6 0.000109140 0.000000429 0.000088125 20 6 0.000051451 0.000007719 0.000017368 21 6 -0.000006623 0.000100379 0.000145910 22 6 0.000052887 -0.000018924 -0.000036641 23 6 -0.000137218 -0.000010686 -0.000079497 24 6 0.000051633 -0.000009185 0.000051327 25 6 -0.000068356 -0.000010297 -0.000031088 26 6 0.000033709 0.000002656 0.000039499 27 6 0.000046802 0.000052725 -0.000169319 28 6 0.000001586 -0.000031134 0.000079611 29 6 -0.000044564 0.000000304 -0.000029920 30 6 -0.000014217 0.000022792 -0.000019964 31 6 -0.000072823 -0.000046369 -0.000010839 32 1 0.000044726 0.000036894 -0.000028006 33 1 0.000000780 -0.000006370 0.000012939 34 1 -0.000002059 0.000032152 -0.000036984 35 1 -0.000002168 -0.000009227 -0.000002973 36 1 0.000026282 -0.000003220 0.000006234 37 1 -0.000017676 0.000017274 0.000003688 38 1 -0.000039153 0.000021345 -0.000033791 39 1 -0.000015089 0.000005232 0.000018312 40 1 -0.000018453 -0.000004273 0.000000804 41 1 -0.000018007 -0.000000839 -0.000014156 42 1 0.000004074 0.000000661 -0.000007252 43 1 0.000020475 -0.000013962 -0.000002338 44 1 0.000007080 -0.000016629 -0.000000696 45 1 0.000005575 0.000008207 -0.000002374 46 1 0.000039623 0.000002830 0.000013578 47 1 -0.000001043 -0.000006762 0.000017487 48 1 -0.000012523 0.000009644 -0.000022403 ------------------------------------------------------------------- Cartesian Forces: Max 0.000169319 RMS 0.000048383 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000176782 RMS 0.000032360 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= -2.59D-06 DEPred=-2.80D-06 R= 9.27D-01 TightC=F SS= 1.41D+00 RLast= 1.42D-02 DXNew= 6.3135D-01 4.2560D-02 Trust test= 9.27D-01 RLast= 1.42D-02 DXMaxT set to 3.75D-01 ITU= 1 1 0 1 1 -1 0 Eigenvalues --- 0.00248 0.00282 0.00436 0.00636 0.00745 Eigenvalues --- 0.00878 0.01067 0.01197 0.01475 0.01495 Eigenvalues --- 0.01598 0.01646 0.01696 0.01736 0.01753 Eigenvalues --- 0.01939 0.02042 0.02053 0.02113 0.02118 Eigenvalues --- 0.02138 0.02147 0.02154 0.02156 0.02162 Eigenvalues --- 0.02186 0.02195 0.02227 0.02238 0.02279 Eigenvalues --- 0.02284 0.02287 0.02356 0.02458 0.02475 Eigenvalues --- 0.02515 0.02908 0.03612 0.04034 0.04754 Eigenvalues --- 0.04867 0.05286 0.05478 0.05574 0.05636 Eigenvalues --- 0.05869 0.06845 0.07686 0.09430 0.12912 Eigenvalues --- 0.14987 0.15913 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16002 Eigenvalues --- 0.16009 0.16025 0.16036 0.16091 0.16865 Eigenvalues --- 0.17259 0.18630 0.19210 0.21933 0.22215 Eigenvalues --- 0.22622 0.23049 0.23162 0.23635 0.23931 Eigenvalues --- 0.24086 0.24450 0.24658 0.24946 0.24975 Eigenvalues --- 0.25000 0.25000 0.25010 0.25217 0.25435 Eigenvalues --- 0.26356 0.26930 0.27808 0.28512 0.29239 Eigenvalues --- 0.30564 0.30957 0.31983 0.32377 0.34569 Eigenvalues --- 0.34676 0.34762 0.34854 0.35012 0.35183 Eigenvalues --- 0.35381 0.35585 0.35631 0.35638 0.35722 Eigenvalues --- 0.35788 0.35802 0.35925 0.36086 0.36217 Eigenvalues --- 0.36259 0.38061 0.40966 0.41428 0.41864 Eigenvalues --- 0.42194 0.42683 0.43391 0.45001 0.45497 Eigenvalues --- 0.46029 0.46446 0.46776 0.47109 0.47462 Eigenvalues --- 0.47660 0.48091 0.48338 0.49189 0.50743 Eigenvalues --- 0.51125 0.52725 0.53356 0.54018 0.58766 Eigenvalues --- 0.61221 0.65273 1.30007 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 1 RFO step: Lambda=-2.04652046D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.34064 0.01322 -0.17270 -0.12361 -0.00839 RFO-DIIS coefs: -0.01094 -0.03822 Iteration 1 RMS(Cart)= 0.00260508 RMS(Int)= 0.00000259 Iteration 2 RMS(Cart)= 0.00000408 RMS(Int)= 0.00000029 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.32998 0.00003 -0.00080 0.00049 -0.00032 3.32967 R2 3.25304 0.00003 -0.00016 0.00024 0.00009 3.25313 R3 2.57891 -0.00000 -0.00030 0.00017 -0.00014 2.57877 R4 2.56496 -0.00010 0.00079 -0.00063 0.00016 2.56512 R5 2.68194 0.00005 0.00046 -0.00020 0.00027 2.68221 R6 1.84167 0.00003 0.00009 -0.00001 0.00008 1.84175 R7 2.57254 -0.00001 0.00015 -0.00009 0.00006 2.57260 R8 2.75882 -0.00000 0.00034 -0.00026 0.00008 2.75890 R9 2.54182 0.00007 -0.00045 0.00038 -0.00007 2.54175 R10 2.45222 -0.00001 0.00028 -0.00021 0.00007 2.45229 R11 2.61374 0.00005 -0.00015 0.00013 -0.00002 2.61372 R12 2.50167 -0.00000 -0.00001 0.00001 0.00000 2.50168 R13 2.50668 -0.00005 0.00036 -0.00034 0.00002 2.50670 R14 2.56647 0.00001 -0.00007 0.00002 -0.00005 2.56642 R15 2.18651 0.00002 -0.00001 -0.00001 -0.00002 2.18648 R16 2.97109 0.00012 -0.00062 0.00079 0.00017 2.97126 R17 2.93622 0.00008 -0.00019 0.00027 0.00008 2.93631 R18 2.91704 0.00018 -0.00047 0.00090 0.00043 2.91747 R19 2.90843 0.00005 -0.00015 0.00028 0.00013 2.90856 R20 2.85804 0.00001 0.00010 -0.00001 0.00008 2.85812 R21 2.06213 -0.00006 0.00015 -0.00021 -0.00006 2.06207 R22 2.06018 0.00000 -0.00001 0.00003 0.00002 2.06020 R23 2.05531 -0.00004 0.00009 -0.00017 -0.00008 2.05523 R24 2.63742 0.00009 0.00008 0.00018 0.00027 2.63769 R25 2.64390 0.00006 -0.00028 0.00023 -0.00005 2.64385 R26 2.05831 -0.00000 -0.00002 -0.00001 -0.00003 2.05828 R27 2.06247 -0.00003 0.00008 -0.00012 -0.00004 2.06243 R28 2.06348 -0.00002 0.00003 -0.00007 -0.00003 2.06345 R29 2.61761 -0.00006 0.00011 -0.00017 -0.00006 2.61755 R30 2.63259 -0.00003 0.00024 -0.00016 0.00007 2.63267 R31 2.04324 -0.00002 0.00004 -0.00006 -0.00003 2.04321 R32 2.59429 -0.00003 0.00014 -0.00013 0.00001 2.59430 R33 2.78518 0.00006 -0.00010 0.00023 0.00013 2.78531 R34 2.61640 0.00006 -0.00017 0.00020 0.00004 2.61644 R35 2.04415 0.00001 -0.00004 0.00005 0.00001 2.04417 R36 2.61480 -0.00001 -0.00021 0.00008 -0.00014 2.61466 R37 2.04509 0.00002 -0.00008 0.00009 0.00001 2.04510 R38 2.03887 -0.00001 0.00004 -0.00003 0.00001 2.03887 R39 2.03745 0.00001 -0.00003 0.00005 0.00002 2.03747 R40 2.65623 0.00002 0.00002 0.00000 0.00002 2.65625 R41 2.65423 0.00014 -0.00024 0.00040 0.00017 2.65440 R42 2.03961 -0.00001 0.00005 -0.00004 0.00000 2.03961 R43 2.61845 -0.00006 0.00003 -0.00014 -0.00011 2.61834 R44 2.04575 -0.00000 0.00003 0.00001 0.00003 2.04578 R45 2.62154 -0.00007 0.00014 -0.00021 -0.00006 2.62148 R46 2.04374 -0.00004 0.00006 -0.00013 -0.00007 2.04367 R47 2.65401 0.00008 -0.00008 0.00018 0.00011 2.65412 R48 2.04603 0.00001 -0.00001 0.00004 0.00003 2.04606 R49 2.65097 0.00002 -0.00006 0.00006 -0.00001 2.65096 R50 2.04627 0.00002 -0.00004 0.00009 0.00005 2.04632 R51 2.69852 -0.00006 0.00007 -0.00012 -0.00005 2.69847 A1 1.55926 0.00001 0.00018 -0.00007 0.00010 1.55936 A2 1.88894 0.00002 -0.00059 0.00035 -0.00024 1.88870 A3 2.10520 0.00003 0.00038 -0.00019 0.00018 2.10538 A4 1.90572 0.00002 -0.00004 0.00020 0.00015 1.90588 A5 2.27227 -0.00005 -0.00033 -0.00001 -0.00034 2.27193 A6 1.96508 0.00001 -0.00016 0.00020 0.00003 1.96511 A7 1.79813 -0.00002 0.00015 -0.00022 -0.00007 1.79806 A8 1.79869 0.00003 0.00002 0.00014 0.00016 1.79885 A9 1.87148 -0.00002 0.00002 -0.00033 -0.00031 1.87117 A10 1.90234 -0.00000 -0.00015 -0.00037 -0.00052 1.90182 A11 1.92466 0.00002 -0.00014 0.00043 0.00029 1.92495 A12 1.92222 -0.00002 0.00051 -0.00049 0.00002 1.92224 A13 1.90851 0.00001 -0.00012 0.00032 0.00020 1.90871 A14 1.93365 0.00001 -0.00012 0.00042 0.00030 1.93395 A15 1.94964 0.00004 -0.00011 0.00035 0.00024 1.94988 A16 1.98281 -0.00003 0.00015 -0.00030 -0.00015 1.98266 A17 1.85348 -0.00001 0.00016 -0.00012 0.00004 1.85352 A18 1.92277 -0.00001 0.00029 -0.00020 0.00008 1.92285 A19 1.88715 -0.00000 -0.00039 0.00037 -0.00001 1.88714 A20 1.86214 0.00001 -0.00015 -0.00007 -0.00022 1.86192 A21 1.96102 0.00009 -0.00006 0.00017 0.00011 1.96113 A22 1.88579 -0.00001 0.00001 0.00011 0.00012 1.88591 A23 1.87223 -0.00006 -0.00010 -0.00021 -0.00031 1.87192 A24 1.89739 -0.00003 0.00022 -0.00022 -0.00001 1.89738 A25 1.94499 -0.00001 -0.00001 0.00010 0.00008 1.94507 A26 1.90078 0.00001 -0.00005 0.00006 0.00001 1.90079 A27 2.15111 0.00006 -0.00064 0.00061 -0.00003 2.15107 A28 2.10927 -0.00002 0.00036 -0.00029 0.00007 2.10934 A29 2.02276 -0.00005 0.00028 -0.00031 -0.00003 2.02273 A30 1.93441 0.00002 0.00008 -0.00000 0.00008 1.93449 A31 1.93253 0.00001 -0.00014 0.00016 0.00002 1.93255 A32 1.91384 -0.00002 0.00013 -0.00018 -0.00005 1.91378 A33 1.89916 -0.00001 -0.00010 0.00009 -0.00001 1.89915 A34 1.89498 0.00000 -0.00003 0.00005 0.00002 1.89499 A35 1.88791 -0.00000 0.00006 -0.00011 -0.00005 1.88785 A36 1.97713 -0.00002 0.00010 -0.00013 -0.00002 1.97711 A37 2.10054 0.00006 -0.00011 0.00032 0.00021 2.10074 A38 2.20483 -0.00004 0.00003 -0.00020 -0.00017 2.20465 A39 2.08499 0.00005 -0.00014 0.00028 0.00014 2.08514 A40 2.03282 -0.00006 0.00032 -0.00042 -0.00010 2.03272 A41 2.16538 0.00001 -0.00018 0.00014 -0.00004 2.16533 A42 2.13600 0.00003 -0.00011 0.00017 0.00006 2.13606 A43 2.06488 -0.00001 0.00030 -0.00029 0.00001 2.06489 A44 2.08227 -0.00001 -0.00019 0.00013 -0.00006 2.08220 A45 1.99656 -0.00000 0.00004 -0.00004 -0.00000 1.99655 A46 2.08287 0.00008 -0.00012 0.00033 0.00020 2.08307 A47 2.20376 -0.00008 0.00009 -0.00029 -0.00020 2.20356 A48 2.04270 0.00001 -0.00018 0.00015 -0.00003 2.04266 A49 2.11276 0.00001 -0.00000 0.00009 0.00009 2.11285 A50 2.12772 -0.00002 0.00018 -0.00023 -0.00005 2.12767 A51 2.06368 0.00000 -0.00021 0.00013 -0.00008 2.06360 A52 2.11849 0.00001 -0.00012 0.00016 0.00004 2.11853 A53 2.10101 -0.00001 0.00033 -0.00029 0.00005 2.10105 A54 1.92592 -0.00004 0.00004 -0.00023 -0.00019 1.92574 A55 2.14707 0.00002 0.00004 0.00011 0.00015 2.14722 A56 2.21018 0.00002 -0.00008 0.00011 0.00004 2.21022 A57 1.92670 -0.00000 -0.00016 0.00005 -0.00010 1.92660 A58 2.10215 0.00001 0.00002 0.00011 0.00013 2.10227 A59 2.25433 -0.00001 0.00014 -0.00016 -0.00003 2.25431 A60 2.06541 0.00001 -0.00027 0.00017 -0.00010 2.06531 A61 2.08193 0.00000 -0.00014 0.00010 -0.00004 2.08190 A62 2.13585 -0.00001 0.00041 -0.00028 0.00014 2.13598 A63 2.12121 -0.00010 0.00019 -0.00044 -0.00024 2.12097 A64 2.09435 0.00007 -0.00006 0.00025 0.00018 2.09454 A65 2.06762 0.00003 -0.00013 0.00019 0.00006 2.06768 A66 1.99629 -0.00000 -0.00016 0.00010 -0.00006 1.99623 A67 2.12718 -0.00002 0.00015 -0.00019 -0.00004 2.12714 A68 2.15971 0.00002 0.00002 0.00008 0.00010 2.15981 A69 2.11248 -0.00002 0.00006 -0.00010 -0.00004 2.11245 A70 2.10099 0.00001 -0.00002 0.00006 0.00004 2.10103 A71 2.06969 0.00000 -0.00004 0.00004 -0.00000 2.06969 A72 2.11208 -0.00001 0.00007 -0.00010 -0.00003 2.11205 A73 2.07923 0.00002 0.00007 -0.00001 0.00006 2.07930 A74 2.09187 -0.00001 -0.00015 0.00011 -0.00004 2.09184 A75 2.09268 -0.00002 0.00010 -0.00012 -0.00002 2.09265 A76 2.09686 -0.00001 -0.00003 -0.00001 -0.00004 2.09681 A77 2.09365 0.00003 -0.00007 0.00013 0.00007 2.09372 A78 2.09285 -0.00004 0.00009 -0.00015 -0.00007 2.09278 A79 2.09729 0.00001 -0.00007 0.00004 -0.00003 2.09727 A80 2.09304 0.00003 -0.00002 0.00011 0.00009 2.09314 A81 2.08866 0.00007 -0.00018 0.00028 0.00010 2.08876 A82 2.09672 -0.00003 0.00013 -0.00016 -0.00003 2.09669 A83 2.09781 -0.00004 0.00006 -0.00012 -0.00007 2.09774 A84 3.14167 -0.00003 0.00013 -0.00152 -0.00139 3.14028 A85 3.14160 -0.00003 0.00015 -0.00147 -0.00132 3.14028 D1 0.00942 -0.00003 0.00007 -0.00088 -0.00082 0.00860 D2 3.11348 -0.00002 0.00051 -0.00106 -0.00055 3.11293 D3 -0.00616 0.00002 0.00010 0.00058 0.00068 -0.00548 D4 3.13146 0.00002 0.00003 0.00068 0.00070 3.13216 D5 -2.77195 -0.00001 -0.00422 0.00047 -0.00375 -2.77569 D6 -0.69146 -0.00005 -0.00367 -0.00051 -0.00418 -0.69564 D7 1.43481 -0.00002 -0.00401 0.00004 -0.00396 1.43085 D8 3.13995 -0.00002 0.00061 0.00010 0.00072 3.14066 D9 -0.00222 -0.00006 -0.00021 -0.00092 -0.00113 -0.00336 D10 -1.00906 -0.00002 0.00248 -0.00075 0.00173 -1.00732 D11 1.08403 -0.00000 0.00272 -0.00085 0.00187 1.08590 D12 3.13079 -0.00002 0.00261 -0.00083 0.00178 3.13257 D13 2.13325 0.00003 0.00350 0.00052 0.00402 2.13727 D14 -2.05685 0.00004 0.00374 0.00042 0.00416 -2.05269 D15 -0.01009 0.00002 0.00363 0.00044 0.00406 -0.00602 D16 -0.00136 0.00005 0.00030 0.00059 0.00089 -0.00047 D17 -3.13720 0.00002 -0.00044 0.00081 0.00037 -3.13683 D18 3.13959 0.00001 -0.00063 -0.00057 -0.00120 3.13839 D19 0.00375 -0.00002 -0.00137 -0.00034 -0.00171 0.00203 D20 -0.00990 0.00002 -0.00022 0.00093 0.00071 -0.00919 D21 -3.11130 0.00002 -0.00069 0.00110 0.00041 -3.11089 D22 0.00510 -0.00001 0.00031 -0.00047 -0.00017 0.00493 D23 -3.13367 -0.00001 0.00007 -0.00059 -0.00052 -3.13419 D24 0.00516 0.00005 0.00006 0.00098 0.00105 0.00621 D25 -3.13927 0.00002 0.00004 0.00039 0.00043 -3.13884 D26 0.00421 -0.00002 -0.00024 0.00002 -0.00023 0.00398 D27 3.13979 0.00001 0.00053 -0.00022 0.00031 3.14010 D28 -0.00598 -0.00002 0.00011 -0.00065 -0.00054 -0.00652 D29 3.13852 0.00001 0.00014 -0.00005 0.00009 3.13860 D30 -0.92075 -0.00002 -0.00064 -0.00002 -0.00067 -0.92142 D31 1.26745 -0.00002 -0.00023 -0.00025 -0.00048 1.26697 D32 -2.97440 -0.00003 -0.00022 -0.00059 -0.00081 -2.97520 D33 -2.98840 0.00001 -0.00077 0.00089 0.00013 -2.98828 D34 -0.80020 0.00001 -0.00035 0.00066 0.00031 -0.79989 D35 1.24114 -0.00000 -0.00034 0.00033 -0.00001 1.24112 D36 1.16606 0.00000 -0.00087 0.00048 -0.00039 1.16567 D37 -2.92893 0.00000 -0.00045 0.00024 -0.00021 -2.92913 D38 -0.88759 -0.00001 -0.00044 -0.00009 -0.00053 -0.88812 D39 1.13910 0.00004 0.00037 0.00070 0.00107 1.14018 D40 -0.94723 0.00002 0.00025 0.00060 0.00086 -0.94637 D41 -3.04227 0.00003 0.00019 0.00061 0.00080 -3.04147 D42 -3.09548 -0.00000 0.00061 -0.00021 0.00040 -3.09507 D43 1.10137 -0.00002 0.00049 -0.00031 0.00019 1.10156 D44 -0.99367 -0.00002 0.00043 -0.00030 0.00013 -0.99353 D45 -0.98171 0.00001 0.00072 0.00015 0.00087 -0.98085 D46 -3.06805 -0.00001 0.00060 0.00005 0.00065 -3.06740 D47 1.12010 -0.00001 0.00054 0.00006 0.00060 1.12069 D48 -3.10497 -0.00001 -0.00004 0.00035 0.00031 -3.10466 D49 0.04693 -0.00001 0.00034 -0.00040 -0.00006 0.04686 D50 1.12450 0.00000 0.00009 0.00031 0.00040 1.12490 D51 -2.00679 -0.00001 0.00046 -0.00044 0.00002 -2.00676 D52 -0.99734 0.00002 -0.00039 0.00044 0.00005 -0.99729 D53 2.15456 0.00001 -0.00002 -0.00031 -0.00033 2.15423 D54 1.12828 -0.00000 0.00013 0.00055 0.00069 1.12896 D55 -0.98110 -0.00001 0.00029 0.00034 0.00063 -0.98047 D56 -3.06303 -0.00000 0.00023 0.00049 0.00072 -3.06231 D57 -1.09275 0.00001 -0.00020 0.00085 0.00064 -1.09211 D58 3.08106 -0.00000 -0.00004 0.00063 0.00059 3.08165 D59 0.99913 0.00001 -0.00011 0.00078 0.00068 0.99980 D60 -3.12160 0.00001 0.00003 0.00083 0.00087 -3.12073 D61 1.05221 -0.00000 0.00020 0.00062 0.00082 1.05302 D62 -1.02972 0.00001 0.00013 0.00077 0.00090 -1.02882 D63 1.92199 -0.00002 -0.00108 -0.00014 -0.00122 1.92077 D64 -1.26239 -0.00002 -0.00058 -0.00033 -0.00091 -1.26330 D65 -2.15873 0.00001 -0.00088 -0.00007 -0.00096 -2.15969 D66 0.94007 0.00001 -0.00038 -0.00027 -0.00065 0.93943 D67 -0.11429 0.00000 -0.00127 0.00022 -0.00105 -0.11534 D68 2.98452 0.00001 -0.00077 0.00003 -0.00074 2.98378 D69 0.00707 0.00000 -0.00014 -0.00004 -0.00017 0.00689 D70 -3.13513 -0.00000 -0.00002 -0.00016 -0.00018 -3.13532 D71 3.13882 0.00001 -0.00049 0.00068 0.00019 3.13901 D72 -0.00337 0.00001 -0.00038 0.00056 0.00018 -0.00320 D73 3.13520 0.00000 0.00001 0.00007 0.00008 3.13528 D74 0.00279 -0.00000 0.00005 0.00003 0.00007 0.00286 D75 0.00318 -0.00001 0.00036 -0.00063 -0.00027 0.00292 D76 -3.12923 -0.00001 0.00040 -0.00068 -0.00028 -3.12951 D77 -3.14060 -0.00000 0.00027 -0.00029 -0.00003 -3.14063 D78 0.00143 -0.00000 0.00014 -0.00015 -0.00002 0.00142 D79 0.00158 -0.00000 0.00016 -0.00017 -0.00002 0.00156 D80 -3.13957 0.00000 0.00003 -0.00003 -0.00000 -3.13958 D81 -0.00129 0.00000 -0.00013 0.00033 0.00020 -0.00109 D82 -3.14033 0.00000 -0.00012 0.00020 0.00007 -3.14026 D83 3.13103 0.00001 -0.00016 0.00037 0.00021 3.13125 D84 -0.00801 0.00000 -0.00016 0.00024 0.00008 -0.00792 D85 0.00215 -0.00001 -0.00025 -0.00021 -0.00046 0.00169 D86 -3.13503 -0.00001 -0.00016 -0.00031 -0.00048 -3.13551 D87 3.14069 -0.00001 0.00000 -0.00007 -0.00007 3.14062 D88 0.00351 -0.00000 0.00009 -0.00018 -0.00009 0.00342 D89 -3.03071 -0.00002 -0.00179 -0.00099 -0.00277 -3.03349 D90 0.11204 -0.00002 -0.00176 -0.00092 -0.00268 0.10936 D91 0.11407 -0.00002 -0.00205 -0.00112 -0.00317 0.11089 D92 -3.02636 -0.00002 -0.00202 -0.00106 -0.00308 -3.02944 D93 -3.14145 0.00000 0.00005 0.00005 0.00010 -3.14135 D94 0.00058 -0.00000 0.00010 -0.00017 -0.00006 0.00051 D95 -0.00030 -0.00000 0.00018 -0.00009 0.00009 -0.00021 D96 -3.14146 -0.00000 0.00024 -0.00031 -0.00008 -3.14154 D97 3.14133 -0.00000 -0.00006 -0.00013 -0.00019 3.14113 D98 -0.00070 0.00000 -0.00012 0.00009 -0.00002 -0.00072 D99 -0.00279 -0.00000 -0.00006 0.00000 -0.00006 -0.00286 D100 3.13837 0.00000 -0.00012 0.00023 0.00010 3.13847 D101 -3.13591 -0.00000 -0.00006 -0.00003 -0.00008 -3.13599 D102 0.01270 -0.00000 -0.00014 -0.00009 -0.00024 0.01246 D103 0.00454 -0.00000 -0.00008 -0.00009 -0.00017 0.00436 D104 -3.13004 -0.00000 -0.00017 -0.00016 -0.00033 -3.13037 D105 3.13696 0.00000 0.00005 0.00002 0.00007 3.13703 D106 -0.00313 0.00000 0.00007 -0.00007 0.00000 -0.00313 D107 -0.00350 0.00000 0.00007 0.00008 0.00016 -0.00334 D108 3.13959 0.00000 0.00009 -0.00001 0.00009 3.13968 D109 -0.00257 0.00000 0.00004 0.00005 0.00009 -0.00248 D110 -3.14039 -0.00000 -0.00003 -0.00000 -0.00003 -3.14042 D111 3.13213 0.00000 0.00012 0.00012 0.00024 3.13237 D112 -0.00569 0.00000 0.00006 0.00006 0.00012 -0.00557 D113 0.00051 -0.00000 -0.00002 -0.00003 -0.00005 0.00046 D114 -3.13991 0.00000 -0.00004 0.00002 -0.00003 -3.13994 D115 3.14059 0.00000 -0.00004 0.00006 0.00002 3.14061 D116 0.00017 0.00000 -0.00006 0.00010 0.00004 0.00021 D117 -0.00052 0.00000 0.00002 0.00000 0.00002 -0.00050 D118 -3.14154 -0.00000 -0.00001 -0.00003 -0.00004 -3.14159 D119 3.13731 0.00000 0.00008 0.00006 0.00014 3.13745 D120 -0.00371 0.00000 0.00005 0.00002 0.00007 -0.00364 D121 0.00154 -0.00000 -0.00003 -0.00001 -0.00004 0.00150 D122 -3.14062 0.00000 0.00000 0.00002 0.00003 -3.14059 D123 -3.14123 -0.00000 -0.00000 -0.00006 -0.00006 -3.14129 D124 -0.00020 -0.00000 0.00003 -0.00002 0.00000 -0.00020 Item Value Threshold Converged? Maximum Force 0.000177 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.014234 0.001800 NO RMS Displacement 0.002604 0.001200 NO Predicted change in Energy=-1.015905D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750504 -1.697924 2.556466 2 9 0 -3.578243 -1.144634 1.753383 3 9 0 -7.062472 -1.207865 -1.388689 4 8 0 -0.922052 0.295425 -1.308418 5 7 0 -2.140366 2.083321 0.701290 6 7 0 1.561902 -1.011655 0.218379 7 7 0 -1.825373 2.805946 -0.408616 8 7 0 -3.451888 3.839806 0.760378 9 7 0 8.716109 0.919270 -1.610512 10 6 0 -1.589572 -0.203179 -0.159330 11 6 0 -0.888107 -1.553415 0.236911 12 6 0 -1.451143 0.829824 0.993112 13 6 0 -3.075811 -0.472935 -0.478428 14 6 0 -0.812138 -2.526466 -0.953196 15 6 0 0.483425 -1.367026 0.846564 16 6 0 -3.992046 -0.927900 0.471196 17 6 0 -3.579230 -0.279072 -1.769311 18 6 0 2.668570 -0.965504 1.046744 19 6 0 -5.326781 -1.182144 0.201970 20 6 0 -4.912435 -0.519551 -2.094263 21 6 0 -3.111487 2.718306 1.381616 22 6 0 2.414276 -1.305978 2.352158 23 6 0 -5.759080 -0.967289 -1.095703 24 6 0 3.973456 -0.569073 0.487672 25 6 0 -2.641505 3.845264 -0.329420 26 6 0 5.150279 -0.629639 1.253962 27 6 0 4.060987 -0.116549 -0.839203 28 6 0 6.370684 -0.248203 0.720194 29 6 0 5.277419 0.266861 -1.384805 30 6 0 6.443423 0.204604 -0.607320 31 6 0 7.698593 0.598937 -1.162424 32 1 0 -1.514119 -2.007145 1.006946 33 1 0 -0.393728 1.051629 1.138843 34 1 0 -1.861982 0.444867 1.923625 35 1 0 -0.177961 -2.124671 -1.742323 36 1 0 -1.806301 -2.714770 -1.362244 37 1 0 -0.394067 -3.479376 -0.622308 38 1 0 -1.098087 1.251899 -1.371951 39 1 0 -2.900295 0.061955 -2.538589 40 1 0 -5.995475 -1.532418 0.976753 41 1 0 -5.284336 -0.365236 -3.098791 42 1 0 -3.527284 2.340932 2.302909 43 1 0 3.091808 -1.345324 3.189942 44 1 0 -2.646290 4.624420 -1.076288 45 1 0 5.120098 -0.983490 2.276637 46 1 0 3.162495 -0.067335 -1.439080 47 1 0 7.268357 -0.301752 1.323202 48 1 0 5.328869 0.615073 -2.408864 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437243 0.000000 3 F 8.766242 4.692170 0.000000 4 O 4.659207 4.301598 6.322269 0.000000 5 N 5.108486 3.687015 6.279095 2.952929 0.000000 6 N 2.568265 5.366099 8.775021 3.195245 4.849626 7 N 5.975927 4.832585 6.670714 2.815733 1.361359 8 N 7.180007 5.083962 6.567631 4.821061 2.192902 9 N 9.362920 12.912265 15.922862 9.663053 11.160757 10 C 3.884040 2.915410 5.698539 1.419363 2.504421 11 C 2.843636 3.115063 6.394120 2.409855 3.874229 12 C 3.698761 3.000175 6.427453 2.421272 1.459947 13 C 5.035064 2.384239 4.154775 2.432682 2.966688 14 C 3.930148 4.109303 6.402737 2.846284 5.074609 15 C 1.761984 4.167605 7.871611 3.063178 4.337083 16 C 5.237659 1.364628 3.600703 3.753454 3.542473 17 C 6.282681 3.627474 3.624984 2.757365 3.708786 18 C 2.548465 6.289205 10.034104 4.475409 5.704432 19 C 6.537819 2.337878 2.354460 4.885297 4.589752 20 C 7.422043 4.120094 2.365221 4.147878 4.719578 21 C 5.983171 3.908756 6.220907 4.230870 1.345037 22 C 1.721482 6.024521 10.188833 5.205324 5.912486 23 C 7.499790 3.592324 1.357405 5.003653 5.062657 24 C 3.992698 7.678637 11.212515 5.285763 6.667807 25 C 7.110626 5.487680 6.797140 4.064027 2.101891 26 C 4.711238 8.757953 12.508766 6.655429 7.798660 27 C 4.999061 8.132422 11.190363 5.022007 6.757909 28 C 6.087693 10.042521 13.631509 7.589124 8.824644 29 C 6.315612 9.500700 12.427701 6.200007 7.916746 30 C 6.785166 10.383986 13.602015 7.399325 8.883889 31 C 8.208633 11.777479 14.872954 8.627222 10.123337 32 H 2.761367 2.358326 6.096076 3.318626 4.149400 33 H 3.298327 3.916933 7.481034 2.615350 2.075232 34 H 3.437604 2.345431 6.383420 3.369259 2.063040 35 H 4.418568 4.974168 6.954286 2.568815 5.246854 36 H 4.788269 3.913085 5.467979 3.137844 5.233684 37 H 3.819453 4.608027 7.086235 3.872807 5.978719 38 H 5.248924 4.654273 6.451713 0.974611 2.464942 39 H 6.510383 4.509599 4.500937 2.341212 3.893614 40 H 6.930449 2.568373 2.615173 5.856845 5.292571 41 H 8.377188 5.202096 2.606959 4.761453 5.506414 42 H 5.888644 3.528986 6.222492 4.900308 2.134265 43 H 2.450983 6.825948 11.139666 6.248069 6.732358 44 H 8.044076 6.492885 7.322281 4.665521 3.142122 45 H 4.436448 8.715555 12.723992 7.141135 8.037499 46 H 4.943775 7.535911 10.288504 4.102705 6.109570 47 H 6.778838 10.887803 14.613283 8.623505 9.726224 48 H 7.139039 9.987868 12.566192 6.355090 8.223034 6 7 8 9 10 6 N 0.000000 7 N 5.142065 0.000000 8 N 6.997752 2.254099 0.000000 9 N 7.632561 10.776222 12.736201 0.000000 10 C 3.275376 3.028627 4.545307 10.467707 0.000000 11 C 2.509261 4.505464 5.994483 10.088018 1.572322 12 C 3.615204 2.451520 3.621759 10.495708 1.553828 13 C 4.720609 3.509919 4.502867 11.927667 1.543858 14 C 3.050132 5.455074 7.101693 10.153455 2.575323 15 C 1.297697 4.931504 6.527268 8.890526 2.581411 16 C 5.560331 4.405695 4.806914 13.009334 2.587405 17 C 5.560470 3.800636 4.835359 12.354618 2.560573 18 C 1.383124 6.044620 7.786721 6.869215 4.490827 19 C 6.890812 5.342054 5.389529 14.314461 3.880160 20 C 6.892570 4.840484 5.411669 13.712820 3.858169 21 C 6.091494 2.206060 1.326489 12.332129 3.636731 22 C 2.316503 6.519542 7.963966 7.769658 4.853303 23 C 7.438115 5.493946 5.645913 14.606685 4.341135 24 C 2.466575 6.769085 8.639926 5.395396 5.612466 25 C 6.446579 1.323830 1.358090 11.798221 4.186334 26 C 3.754306 7.951549 9.706536 4.829025 6.899627 27 C 2.857467 6.586017 8.640295 4.830942 5.691972 28 C 4.894800 8.819150 10.639378 3.506594 8.008825 29 C 4.243804 7.605890 9.673084 3.507302 6.991302 30 C 5.098070 8.670609 10.630263 2.585003 8.055806 31 C 6.493042 9.805359 11.770032 1.157037 9.376546 32 H 3.327874 5.026584 6.164624 10.957763 2.149462 33 H 2.988124 2.742602 4.155660 9.516596 2.165604 34 H 4.092958 3.318944 3.925120 11.162938 2.198380 35 H 2.847855 5.366911 7.249628 9.401459 2.861930 36 H 4.091914 5.602506 7.083498 11.135035 2.793217 37 H 3.259175 6.449774 8.051865 10.164642 3.518103 38 H 3.837755 1.967746 4.096886 9.822728 1.956849 39 H 5.353943 3.636169 5.045750 11.684911 2.729315 40 H 7.613165 6.174982 5.947894 15.137220 4.740204 41 H 7.634949 5.409054 5.994450 14.137800 4.724190 42 H 6.440879 3.234982 2.152141 12.932002 4.036069 43 H 3.358889 7.373014 8.695304 7.733402 5.868342 44 H 7.151950 2.103934 2.153590 11.963179 5.026250 45 H 4.110715 8.355237 9.951994 5.626875 7.180703 46 H 2.490143 5.847772 7.990835 5.643173 4.923247 47 H 5.855615 9.764882 11.506213 3.491927 8.981678 48 H 4.872236 7.744940 9.876472 3.493322 7.320845 11 12 13 14 15 11 C 0.000000 12 C 2.562943 0.000000 13 C 2.542675 2.549933 0.000000 14 C 1.539141 3.932064 3.092994 0.000000 15 C 1.512454 2.930901 3.901688 2.502383 0.000000 16 C 3.174996 3.133397 1.395803 3.833552 4.512602 17 C 3.590407 3.659150 1.399068 3.656996 4.952940 18 C 3.694782 4.494231 5.963781 4.307166 2.230728 19 C 4.454312 4.437847 2.456173 4.850115 5.848776 20 C 4.764290 4.830449 2.446688 4.705548 6.203385 21 C 4.949885 2.544414 3.693922 6.184334 5.468054 22 C 3.929533 4.620620 6.232756 4.777521 2.449230 23 C 5.083875 5.113813 2.797382 5.188794 6.549891 24 C 4.966549 5.624825 7.115811 5.367438 3.598034 25 C 5.704461 3.501276 4.342543 6.658425 6.190000 26 C 6.192726 6.765859 8.407990 6.634750 4.742281 27 C 5.264611 5.885285 7.154792 5.437650 4.147825 28 C 7.391021 7.900482 9.524887 7.719045 5.993960 29 C 6.630014 7.158559 8.434766 6.713543 5.534526 30 C 7.586481 8.079385 9.544187 7.760254 6.332881 31 C 8.962264 9.403049 10.849173 9.068873 7.743364 32 H 1.091199 2.837701 2.645566 2.145840 2.103725 33 H 2.800740 1.090212 3.483308 4.165868 2.589347 34 H 2.790442 1.087582 2.843520 4.266977 3.153403 35 H 2.178993 4.222871 3.566959 1.089192 2.777371 36 H 2.179248 4.270595 2.723712 1.091393 3.455155 37 H 2.166024 4.721885 4.031270 1.091929 2.718382 38 H 3.240727 2.428234 2.772153 3.812238 3.779121 39 H 3.789686 3.893915 2.135691 3.684262 4.995078 40 H 5.160719 5.121660 3.429941 5.619593 6.482319 41 H 5.644954 5.732818 3.428627 5.410642 7.059496 42 H 5.138048 2.882599 3.982150 6.454906 5.652936 43 H 4.960182 5.495064 7.228937 5.813904 3.506501 44 H 6.556016 4.484390 5.150239 7.383390 7.027796 45 H 6.370543 6.936624 8.661639 6.928493 4.867334 46 H 4.628689 5.292080 6.324859 4.699055 3.753769 47 H 8.323136 8.798813 10.501285 8.684799 6.884569 48 H 7.096003 7.588684 8.691892 7.049837 6.164808 16 17 18 19 20 16 C 0.000000 17 C 2.368811 0.000000 18 C 6.685542 6.887405 0.000000 19 C 1.385150 2.784856 8.042774 0.000000 20 C 2.755983 1.393148 8.218055 2.425572 0.000000 21 C 3.859931 4.373945 6.862336 4.638168 5.080242 22 C 6.687446 7.345962 1.372842 8.035087 8.606383 23 C 2.362019 2.383095 8.695709 1.384558 1.383618 24 C 7.973598 7.888037 1.473923 9.324800 9.253534 25 C 5.024744 4.467971 7.296178 5.724327 5.227180 26 C 9.180620 9.244858 2.512892 10.544228 10.605703 27 C 8.199194 7.698339 2.493260 9.505247 9.069723 28 C 10.387982 10.256675 3.785077 11.746127 11.632007 29 C 9.528651 8.881786 3.773228 10.819729 10.244750 30 C 10.552004 10.101373 4.284227 11.879215 11.475666 31 C 11.902563 11.328217 5.712183 13.217193 12.694777 32 H 2.755344 3.867625 4.310624 3.983090 4.835182 33 H 4.160791 4.513928 3.668102 5.495679 5.774105 34 H 2.920825 4.136521 4.825346 4.197153 5.136029 35 H 4.569374 3.869832 4.150336 5.583815 5.011539 36 H 3.366287 3.040001 5.374720 4.146021 3.873358 37 H 4.544363 4.658629 4.299422 5.503488 5.598470 38 H 4.064937 2.942420 4.995464 5.126758 4.267203 39 H 3.351199 1.081222 6.702427 3.866042 2.141094 40 H 2.152848 3.866521 8.682854 1.081726 3.410281 41 H 3.838152 2.163869 8.988575 3.400612 1.082220 42 H 3.775770 4.842530 7.134359 4.479308 5.425507 43 H 7.599132 8.380562 2.217361 8.934609 9.626662 44 H 5.918955 5.039334 8.000141 6.521899 5.712453 45 H 9.289450 9.619990 2.742800 10.652746 10.953160 46 H 7.455012 6.753128 2.688864 8.718008 8.114078 47 H 11.309936 11.279817 4.655646 12.675558 12.652991 48 H 9.876992 8.975675 4.638603 11.117073 10.308765 21 22 23 24 25 21 C 0.000000 22 C 6.904410 0.000000 23 C 5.170152 8.877287 0.000000 24 C 7.861451 2.539760 9.868532 0.000000 25 C 2.102038 7.699811 5.785079 7.994481 0.000000 26 C 8.915257 3.024761 11.164634 1.405625 9.123801 27 C 8.025760 3.783013 9.860186 1.404648 7.802515 28 C 9.957371 4.408555 12.285998 2.429759 9.953779 29 C 9.167138 4.963498 11.109052 2.430077 8.753752 30 C 10.078238 5.222489 12.268372 2.810395 9.791198 31 C 11.305826 6.626084 13.548671 4.238362 10.869690 32 H 5.002184 4.211119 4.849962 5.696593 6.107992 33 H 3.197337 3.862038 6.152742 4.703509 3.874622 34 H 2.650201 4.640634 5.128148 6.094454 4.152899 35 H 6.466761 4.914746 5.736423 4.962562 6.611012 36 H 6.224997 5.796098 4.330034 6.436753 6.693156 37 H 7.057716 4.632268 5.942899 5.364437 7.667276 38 H 3.712986 5.722623 5.169716 5.700411 3.192892 39 H 4.740128 7.350872 3.363617 7.536902 4.388717 40 H 5.152664 8.524490 2.161094 10.027304 6.471064 41 H 5.856923 9.479793 2.144810 9.930306 5.690544 42 H 1.078925 6.971694 5.241737 8.247686 3.158604 43 H 7.633086 1.078182 9.841132 2.946546 8.496999 44 H 3.144992 8.516643 6.399770 8.558001 1.079314 45 H 9.069914 2.726018 11.389884 2.164931 9.505308 46 H 7.421521 4.058024 8.973424 2.149831 7.087044 47 H 10.810427 5.062541 13.266807 3.409684 10.868959 48 H 9.488463 5.903611 11.277007 3.410171 8.847886 26 27 28 29 30 26 C 0.000000 27 C 2.414780 0.000000 28 C 1.385566 2.789939 0.000000 29 C 2.789798 1.387225 2.427250 0.000000 30 C 2.415068 2.415143 1.404499 1.402828 0.000000 31 C 3.720515 3.721367 2.454636 2.453938 1.427967 32 H 6.809753 6.169637 8.083701 7.550932 8.415472 33 H 5.794474 5.012164 6.900877 6.256722 7.107262 34 H 7.125644 6.559723 8.348975 7.870733 8.685802 35 H 6.293090 4.776699 7.243609 5.967279 7.110308 36 H 7.719217 6.438120 8.791109 7.685683 8.783542 37 H 6.510082 5.585979 7.616079 6.839697 7.766802 38 H 7.034037 5.364001 7.899995 6.451166 7.652180 39 H 8.926000 7.167929 9.831934 8.261247 9.542286 40 H 11.185691 10.316724 12.435310 11.657294 12.659097 41 H 11.309180 9.617829 12.265311 10.718581 12.003020 42 H 9.231721 8.572860 10.352699 9.768511 10.604166 43 H 2.915051 4.322407 4.249042 5.320183 5.296678 44 H 9.686160 8.217090 10.405558 9.048131 10.118182 45 H 1.082582 3.403199 2.127704 3.872246 3.388209 46 H 3.394105 1.081462 3.871389 2.141853 3.395624 47 H 2.144425 3.872663 1.082729 3.408879 2.159589 48 H 3.872660 2.146306 3.409051 1.082864 2.157841 31 32 33 34 35 31 C 0.000000 32 H 9.816919 0.000000 33 H 8.425344 3.260179 0.000000 34 H 10.047489 2.640771 1.771951 0.000000 35 H 8.354306 3.059021 4.293781 4.783056 0.000000 36 H 10.067949 2.489812 4.736724 4.558875 1.773180 37 H 9.078299 2.465046 4.861241 4.902676 1.770977 38 H 8.823369 4.056304 2.615400 3.477881 3.519237 39 H 10.701337 4.332836 4.559148 4.597398 3.581407 40 H 14.023062 4.506532 6.171154 4.678888 6.448846 41 H 13.161900 5.810979 6.624432 6.131349 5.568724 42 H 11.877012 4.963681 3.582810 2.551892 6.893728 43 H 6.629156 5.139848 4.701207 5.417413 5.968752 44 H 11.100836 7.042680 4.769243 5.204161 7.217097 45 H 4.580377 6.831751 5.986532 7.135423 6.747130 46 H 4.593108 5.622867 4.532604 6.067578 3.934875 47 H 2.678559 8.952110 7.782877 9.180470 8.256399 48 H 2.677586 8.085188 6.747216 8.396890 6.186732 36 37 38 39 40 36 H 0.000000 37 H 1.768200 0.000000 38 H 4.029407 4.841753 0.000000 39 H 3.207929 4.742819 2.454580 0.000000 40 H 4.941461 6.141939 6.103543 4.947706 0.000000 41 H 4.542316 6.304408 4.808512 2.485955 4.298615 42 H 6.477287 7.228412 4.537796 5.387667 4.780533 43 H 6.825631 5.589164 6.716520 8.408435 9.354780 44 H 7.392636 8.423190 3.722668 4.797805 7.303333 45 H 8.013351 6.711137 7.548177 9.413079 11.204775 46 H 5.630609 4.995827 4.460655 6.163040 9.583900 47 H 9.766458 8.520273 8.926089 10.883344 13.325307 48 H 7.943168 7.260048 6.541138 8.248751 12.013113 41 42 43 44 45 41 H 0.000000 42 H 6.291974 0.000000 43 H 10.519910 7.628086 0.000000 44 H 5.995538 4.172463 9.314737 0.000000 45 H 11.727306 9.264431 2.253666 10.149264 0.000000 46 H 8.613498 8.034637 4.802718 7.475706 4.298616 47 H 13.308950 11.157485 4.692262 11.328061 2.447207 48 H 10.680689 10.178941 6.339891 9.025175 4.955089 46 47 48 46 H 0.000000 47 H 4.954115 0.000000 48 H 2.469683 4.304706 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): 0.2703182 0.0616191 0.0586258 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 3073.0744618399 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 : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ 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-127815.chk" B after Tr= -0.000077 0.000105 0.000043 Rot= 1.000000 -0.000045 0.000011 0.000015 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42797187. Iteration 1 A*A^-1 deviation from unit magnitude is 5.88D-15 for 1097. Iteration 1 A*A^-1 deviation from orthogonality is 2.12D-15 for 1320 236. Iteration 1 A^-1*A deviation from unit magnitude is 5.88D-15 for 1097. Iteration 1 A^-1*A deviation from orthogonality is 2.73D-15 for 3335 2904. Error on total polarization charges = 0.02239 SCF Done: E(RB3LYP) = -1795.82556443 A.U. after 10 cycles NFock= 10 Conv=0.70D-08 -V/T= 2.0034 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000019459 -0.000047867 0.000082253 2 9 0.000014428 -0.000001579 0.000026407 3 9 0.000139117 0.000022007 0.000026008 4 8 0.000004820 -0.000035394 0.000028646 5 7 0.000050120 -0.000096829 -0.000102923 6 7 -0.000057603 -0.000016099 -0.000009052 7 7 -0.000025479 -0.000022879 0.000033705 8 7 -0.000040003 -0.000033162 0.000021121 9 7 0.000029981 -0.000002762 -0.000068672 10 6 0.000021137 0.000100537 -0.000111065 11 6 0.000007700 -0.000072195 0.000043490 12 6 0.000001910 0.000017317 0.000060242 13 6 -0.000003625 -0.000028766 0.000100838 14 6 -0.000000956 0.000004541 -0.000019761 15 6 0.000022858 0.000041774 -0.000079147 16 6 -0.000037730 0.000012516 -0.000066100 17 6 -0.000052569 -0.000005807 -0.000049211 18 6 0.000000810 -0.000024218 0.000029003 19 6 0.000100329 0.000002939 0.000051193 20 6 0.000096037 0.000027518 0.000007557 21 6 -0.000040508 0.000117743 0.000029324 22 6 0.000008272 0.000019080 -0.000034851 23 6 -0.000232491 -0.000028466 -0.000057303 24 6 0.000007327 0.000002014 0.000022631 25 6 0.000016770 0.000024070 0.000044768 26 6 0.000003477 -0.000000490 0.000032804 27 6 0.000022803 0.000016282 -0.000075962 28 6 0.000048828 -0.000013816 0.000036474 29 6 -0.000034497 -0.000002772 -0.000021676 30 6 -0.000023035 -0.000005355 -0.000067056 31 6 -0.000044371 0.000011425 0.000133469 32 1 0.000000060 0.000030516 -0.000021977 33 1 -0.000004806 -0.000016562 -0.000001946 34 1 -0.000009447 0.000006245 -0.000002338 35 1 0.000002469 0.000000863 -0.000006931 36 1 0.000011307 0.000001083 0.000007053 37 1 -0.000006921 0.000010435 0.000008363 38 1 -0.000003105 -0.000005093 -0.000003832 39 1 -0.000007457 0.000000303 0.000002531 40 1 -0.000009858 -0.000002011 0.000000518 41 1 -0.000013900 0.000000275 -0.000008911 42 1 0.000010286 -0.000002075 -0.000011220 43 1 -0.000005827 -0.000006658 -0.000000549 44 1 0.000002111 -0.000011593 0.000005949 45 1 0.000011328 0.000013599 -0.000018604 46 1 0.000009396 0.000001014 0.000008221 47 1 -0.000004316 -0.000003555 0.000000128 48 1 -0.000004638 0.000001905 -0.000003613 ------------------------------------------------------------------- Cartesian Forces: Max 0.000232491 RMS 0.000044205 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000143043 RMS 0.000021368 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= -9.85D-07 DEPred=-1.02D-06 R= 9.69D-01 TightC=F SS= 1.41D+00 RLast= 1.33D-02 DXNew= 6.3135D-01 3.9920D-02 Trust test= 9.69D-01 RLast= 1.33D-02 DXMaxT set to 3.75D-01 ITU= 1 1 1 0 1 1 -1 0 Eigenvalues --- 0.00219 0.00259 0.00296 0.00629 0.00740 Eigenvalues --- 0.00876 0.01052 0.01195 0.01445 0.01484 Eigenvalues --- 0.01608 0.01647 0.01700 0.01753 0.01925 Eigenvalues --- 0.02042 0.02052 0.02112 0.02118 0.02129 Eigenvalues --- 0.02142 0.02154 0.02156 0.02162 0.02186 Eigenvalues --- 0.02194 0.02217 0.02230 0.02247 0.02280 Eigenvalues --- 0.02284 0.02303 0.02361 0.02471 0.02480 Eigenvalues --- 0.02752 0.02908 0.03660 0.04554 0.04815 Eigenvalues --- 0.04973 0.05362 0.05482 0.05598 0.05644 Eigenvalues --- 0.05893 0.06971 0.07805 0.09444 0.12875 Eigenvalues --- 0.14925 0.15927 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16005 Eigenvalues --- 0.16014 0.16024 0.16053 0.16085 0.16944 Eigenvalues --- 0.17455 0.18636 0.19296 0.21950 0.22242 Eigenvalues --- 0.22596 0.23098 0.23392 0.23648 0.24010 Eigenvalues --- 0.24111 0.24425 0.24639 0.24948 0.24965 Eigenvalues --- 0.25000 0.25007 0.25071 0.25134 0.25545 Eigenvalues --- 0.26217 0.26965 0.27823 0.28565 0.29807 Eigenvalues --- 0.30672 0.31200 0.31945 0.32608 0.34568 Eigenvalues --- 0.34683 0.34752 0.34837 0.35013 0.35202 Eigenvalues --- 0.35303 0.35623 0.35625 0.35638 0.35729 Eigenvalues --- 0.35783 0.35795 0.35844 0.36088 0.36219 Eigenvalues --- 0.36290 0.38231 0.40934 0.41412 0.42052 Eigenvalues --- 0.42643 0.42848 0.43796 0.45037 0.45379 Eigenvalues --- 0.46428 0.46633 0.46984 0.47112 0.47416 Eigenvalues --- 0.47661 0.48053 0.48137 0.48713 0.50714 Eigenvalues --- 0.51643 0.52931 0.53826 0.54148 0.59746 Eigenvalues --- 0.61629 0.65265 1.30398 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 1 RFO step: Lambda=-1.44918120D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.02796 0.40854 -0.21777 -0.15337 -0.06028 RFO-DIIS coefs: 0.02286 -0.00497 -0.02297 Iteration 1 RMS(Cart)= 0.00255705 RMS(Int)= 0.00000186 Iteration 2 RMS(Cart)= 0.00000304 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 3.32967 0.00008 -0.00058 0.00049 -0.00009 3.32958 R2 3.25313 0.00000 -0.00010 0.00018 0.00007 3.25320 R3 2.57877 0.00003 -0.00023 0.00018 -0.00005 2.57872 R4 2.56512 -0.00014 0.00057 -0.00059 -0.00003 2.56510 R5 2.68221 -0.00003 0.00040 -0.00030 0.00010 2.68231 R6 1.84175 -0.00001 0.00008 -0.00004 0.00004 1.84178 R7 2.57260 -0.00005 0.00021 -0.00022 -0.00001 2.57258 R8 2.75890 -0.00000 0.00024 -0.00021 0.00003 2.75893 R9 2.54175 0.00009 -0.00037 0.00040 0.00003 2.54178 R10 2.45229 -0.00003 0.00023 -0.00022 0.00001 2.45230 R11 2.61372 0.00003 -0.00003 0.00001 -0.00003 2.61370 R12 2.50168 0.00002 -0.00004 0.00007 0.00003 2.50170 R13 2.50670 -0.00005 0.00033 -0.00036 -0.00003 2.50667 R14 2.56642 0.00000 -0.00001 -0.00004 -0.00005 2.56637 R15 2.18648 0.00005 -0.00000 -0.00001 -0.00001 2.18647 R16 2.97126 0.00005 -0.00017 0.00030 0.00013 2.97139 R17 2.93631 0.00003 -0.00005 0.00009 0.00004 2.93635 R18 2.91747 0.00000 -0.00018 0.00031 0.00014 2.91760 R19 2.90856 -0.00001 -0.00004 0.00007 0.00003 2.90859 R20 2.85812 0.00000 0.00014 -0.00008 0.00005 2.85818 R21 2.06207 -0.00003 0.00003 -0.00006 -0.00003 2.06204 R22 2.06020 -0.00001 -0.00002 0.00002 0.00000 2.06020 R23 2.05523 -0.00000 0.00002 -0.00004 -0.00002 2.05521 R24 2.63769 -0.00004 0.00013 -0.00005 0.00009 2.63777 R25 2.64385 0.00005 -0.00016 0.00014 -0.00002 2.64383 R26 2.05828 0.00001 -0.00003 0.00001 -0.00002 2.05825 R27 2.06243 -0.00001 0.00004 -0.00007 -0.00002 2.06241 R28 2.06345 -0.00001 0.00001 -0.00003 -0.00002 2.06343 R29 2.61755 -0.00004 0.00005 -0.00011 -0.00006 2.61749 R30 2.63267 -0.00004 0.00016 -0.00014 0.00002 2.63269 R31 2.04321 -0.00001 0.00001 -0.00002 -0.00001 2.04320 R32 2.59430 -0.00002 0.00006 -0.00006 0.00000 2.59430 R33 2.78531 0.00002 -0.00002 0.00011 0.00009 2.78540 R34 2.61644 0.00006 -0.00009 0.00016 0.00007 2.61651 R35 2.04417 0.00001 -0.00002 0.00002 0.00001 2.04418 R36 2.61466 0.00004 -0.00016 0.00011 -0.00005 2.61461 R37 2.04510 0.00001 -0.00004 0.00005 0.00001 2.04511 R38 2.03887 -0.00002 0.00003 -0.00004 -0.00001 2.03887 R39 2.03747 -0.00000 0.00000 -0.00000 0.00000 2.03747 R40 2.65625 0.00003 0.00003 -0.00001 0.00002 2.65627 R41 2.65440 0.00006 -0.00005 0.00015 0.00010 2.65450 R42 2.03961 -0.00001 0.00005 -0.00006 -0.00000 2.03960 R43 2.61834 -0.00001 -0.00003 -0.00003 -0.00006 2.61828 R44 2.04578 -0.00002 0.00002 -0.00002 0.00000 2.04579 R45 2.62148 -0.00003 0.00005 -0.00010 -0.00004 2.62143 R46 2.04367 -0.00001 -0.00000 -0.00004 -0.00004 2.04363 R47 2.65412 0.00003 0.00001 0.00005 0.00006 2.65418 R48 2.04606 -0.00000 0.00000 0.00001 0.00002 2.04608 R49 2.65096 0.00002 -0.00002 0.00002 -0.00000 2.65096 R50 2.04632 0.00000 -0.00001 0.00003 0.00003 2.04635 R51 2.69847 -0.00004 -0.00000 -0.00003 -0.00003 2.69844 A1 1.55936 -0.00002 0.00019 -0.00018 0.00002 1.55938 A2 1.88870 0.00000 -0.00033 0.00014 -0.00019 1.88852 A3 2.10538 0.00005 0.00030 -0.00012 0.00018 2.10556 A4 1.90588 -0.00003 -0.00001 0.00002 0.00001 1.90589 A5 2.27193 -0.00002 -0.00029 0.00010 -0.00020 2.27173 A6 1.96511 -0.00000 -0.00007 0.00010 0.00003 1.96514 A7 1.79806 0.00001 0.00030 -0.00031 -0.00001 1.79805 A8 1.79885 -0.00003 0.00035 -0.00030 0.00004 1.79890 A9 1.87117 -0.00002 0.00008 -0.00019 -0.00011 1.87106 A10 1.90182 0.00003 -0.00022 0.00008 -0.00014 1.90168 A11 1.92495 0.00001 -0.00020 0.00039 0.00019 1.92513 A12 1.92224 -0.00001 0.00044 -0.00039 0.00005 1.92229 A13 1.90871 0.00000 -0.00003 -0.00004 -0.00007 1.90864 A14 1.93395 -0.00002 -0.00007 0.00014 0.00008 1.93402 A15 1.94988 0.00000 0.00002 0.00005 0.00007 1.94994 A16 1.98266 0.00002 0.00026 -0.00026 -0.00001 1.98265 A17 1.85352 -0.00002 0.00008 -0.00014 -0.00005 1.85347 A18 1.92285 -0.00003 0.00024 -0.00024 -0.00000 1.92285 A19 1.88714 0.00001 -0.00042 0.00043 0.00002 1.88715 A20 1.86192 0.00001 -0.00024 0.00021 -0.00003 1.86189 A21 1.96113 0.00002 -0.00003 0.00005 0.00002 1.96115 A22 1.88591 0.00001 -0.00002 0.00019 0.00017 1.88608 A23 1.87192 -0.00003 -0.00012 -0.00010 -0.00021 1.87170 A24 1.89738 -0.00002 0.00022 -0.00029 -0.00007 1.89731 A25 1.94507 0.00000 -0.00001 0.00006 0.00005 1.94512 A26 1.90079 0.00001 -0.00006 0.00010 0.00005 1.90084 A27 2.15107 0.00000 -0.00036 0.00027 -0.00009 2.15099 A28 2.10934 -0.00000 0.00021 -0.00013 0.00007 2.10942 A29 2.02273 -0.00000 0.00016 -0.00014 0.00002 2.02274 A30 1.93449 0.00001 0.00012 -0.00011 0.00001 1.93451 A31 1.93255 -0.00000 -0.00009 0.00008 -0.00000 1.93255 A32 1.91378 -0.00002 0.00006 -0.00012 -0.00006 1.91372 A33 1.89915 0.00000 -0.00007 0.00010 0.00002 1.89917 A34 1.89499 0.00001 -0.00002 0.00006 0.00004 1.89504 A35 1.88785 0.00001 -0.00000 -0.00001 -0.00002 1.88784 A36 1.97711 0.00000 -0.00000 0.00000 -0.00000 1.97710 A37 2.10074 0.00002 -0.00004 0.00020 0.00015 2.10089 A38 2.20465 -0.00003 0.00004 -0.00020 -0.00016 2.20450 A39 2.08514 -0.00001 -0.00002 0.00004 0.00002 2.08515 A40 2.03272 0.00000 0.00014 -0.00013 0.00001 2.03273 A41 2.16533 0.00001 -0.00012 0.00009 -0.00003 2.16530 A42 2.13606 0.00000 -0.00004 0.00005 0.00001 2.13607 A43 2.06489 0.00000 0.00021 -0.00022 -0.00001 2.06488 A44 2.08220 -0.00001 -0.00017 0.00017 -0.00000 2.08220 A45 1.99655 0.00000 0.00002 -0.00003 -0.00000 1.99655 A46 2.08307 0.00001 0.00008 -0.00001 0.00007 2.08315 A47 2.20356 -0.00002 -0.00011 0.00004 -0.00007 2.20349 A48 2.04266 0.00001 -0.00013 0.00013 0.00000 2.04267 A49 2.11285 0.00000 0.00001 0.00005 0.00006 2.11291 A50 2.12767 -0.00001 0.00012 -0.00019 -0.00007 2.12761 A51 2.06360 0.00001 -0.00017 0.00015 -0.00002 2.06358 A52 2.11853 0.00001 -0.00008 0.00012 0.00004 2.11857 A53 2.10105 -0.00001 0.00025 -0.00026 -0.00002 2.10103 A54 1.92574 0.00003 -0.00019 0.00016 -0.00003 1.92570 A55 2.14722 -0.00002 0.00009 -0.00005 0.00004 2.14726 A56 2.21022 -0.00001 0.00010 -0.00011 -0.00001 2.21021 A57 1.92660 0.00002 -0.00014 0.00011 -0.00003 1.92656 A58 2.10227 -0.00002 0.00006 -0.00002 0.00004 2.10232 A59 2.25431 -0.00000 0.00008 -0.00009 -0.00001 2.25430 A60 2.06531 0.00002 -0.00019 0.00016 -0.00003 2.06528 A61 2.08190 0.00001 -0.00012 0.00012 0.00000 2.08190 A62 2.13598 -0.00004 0.00031 -0.00028 0.00003 2.13601 A63 2.12097 -0.00001 -0.00005 -0.00004 -0.00008 2.12088 A64 2.09454 0.00000 0.00010 -0.00006 0.00005 2.09459 A65 2.06768 0.00001 -0.00005 0.00009 0.00004 2.06771 A66 1.99623 0.00002 -0.00045 0.00044 -0.00001 1.99622 A67 2.12714 -0.00002 0.00023 -0.00027 -0.00004 2.12710 A68 2.15981 -0.00001 0.00021 -0.00017 0.00005 2.15985 A69 2.11245 -0.00000 0.00002 -0.00004 -0.00002 2.11243 A70 2.10103 0.00001 0.00000 0.00004 0.00004 2.10108 A71 2.06969 -0.00001 -0.00002 -0.00000 -0.00003 2.06966 A72 2.11205 -0.00000 0.00005 -0.00008 -0.00003 2.11202 A73 2.07930 -0.00000 0.00011 -0.00012 -0.00001 2.07929 A74 2.09184 0.00000 -0.00016 0.00020 0.00004 2.09188 A75 2.09265 -0.00002 0.00003 -0.00006 -0.00003 2.09262 A76 2.09681 0.00001 -0.00006 0.00007 0.00001 2.09682 A77 2.09372 0.00002 0.00004 -0.00001 0.00002 2.09374 A78 2.09278 -0.00002 -0.00001 -0.00001 -0.00002 2.09276 A79 2.09727 0.00000 -0.00005 0.00004 -0.00001 2.09726 A80 2.09314 0.00001 0.00006 -0.00003 0.00003 2.09317 A81 2.08876 0.00004 -0.00003 0.00009 0.00006 2.08882 A82 2.09669 -0.00004 0.00005 -0.00012 -0.00007 2.09661 A83 2.09774 0.00000 -0.00002 0.00003 0.00002 2.09776 A84 3.14028 0.00009 0.00016 0.00229 0.00245 3.14273 A85 3.14028 0.00005 0.00027 0.00092 0.00119 3.14147 D1 0.00860 0.00002 0.00033 -0.00002 0.00031 0.00890 D2 3.11293 0.00001 0.00016 -0.00010 0.00005 3.11299 D3 -0.00548 -0.00001 -0.00013 -0.00015 -0.00028 -0.00576 D4 3.13216 -0.00000 0.00004 0.00012 0.00015 3.13232 D5 -2.77569 -0.00001 -0.00352 0.00085 -0.00267 -2.77836 D6 -0.69564 -0.00000 -0.00307 0.00032 -0.00274 -0.69839 D7 1.43085 -0.00000 -0.00342 0.00080 -0.00262 1.42823 D8 3.14066 0.00001 0.00101 -0.00001 0.00100 -3.14152 D9 -0.00336 0.00000 0.00048 -0.00067 -0.00019 -0.00355 D10 -1.00732 -0.00000 0.00186 -0.00056 0.00130 -1.00602 D11 1.08590 -0.00000 0.00210 -0.00076 0.00134 1.08724 D12 3.13257 -0.00000 0.00197 -0.00060 0.00137 3.13394 D13 2.13727 0.00001 0.00252 0.00026 0.00277 2.14005 D14 -2.05269 0.00001 0.00276 0.00005 0.00281 -2.04988 D15 -0.00602 0.00001 0.00262 0.00022 0.00284 -0.00318 D16 -0.00047 0.00001 -0.00041 0.00080 0.00038 -0.00009 D17 -3.13683 0.00000 -0.00045 0.00045 0.00000 -3.13682 D18 3.13839 -0.00000 -0.00101 0.00006 -0.00096 3.13743 D19 0.00203 -0.00001 -0.00105 -0.00029 -0.00133 0.00070 D20 -0.00919 -0.00001 -0.00042 0.00019 -0.00024 -0.00943 D21 -3.11089 -0.00000 -0.00024 0.00027 0.00003 -3.11086 D22 0.00493 0.00000 0.00032 -0.00031 0.00001 0.00494 D23 -3.13419 0.00000 0.00007 -0.00012 -0.00005 -3.13425 D24 0.00621 -0.00001 -0.00041 0.00035 -0.00006 0.00615 D25 -3.13884 0.00001 -0.00006 0.00030 0.00024 -3.13860 D26 0.00398 -0.00002 0.00015 -0.00055 -0.00039 0.00359 D27 3.14010 -0.00001 0.00019 -0.00019 0.00000 3.14011 D28 -0.00652 0.00002 0.00017 0.00011 0.00028 -0.00624 D29 3.13860 -0.00000 -0.00018 0.00016 -0.00002 3.13858 D30 -0.92142 0.00001 -0.00117 0.00019 -0.00098 -0.92240 D31 1.26697 -0.00001 -0.00063 -0.00031 -0.00094 1.26603 D32 -2.97520 0.00001 -0.00073 -0.00028 -0.00101 -2.97621 D33 -2.98828 -0.00002 -0.00120 0.00041 -0.00078 -2.98906 D34 -0.79989 -0.00003 -0.00065 -0.00008 -0.00073 -0.80062 D35 1.24112 -0.00002 -0.00076 -0.00005 -0.00081 1.24032 D36 1.16567 0.00001 -0.00137 0.00051 -0.00086 1.16480 D37 -2.92913 -0.00000 -0.00083 0.00002 -0.00081 -2.92995 D38 -0.88812 0.00001 -0.00093 0.00005 -0.00089 -0.88901 D39 1.14018 0.00003 0.00048 0.00045 0.00093 1.14110 D40 -0.94637 0.00001 0.00037 0.00037 0.00075 -0.94563 D41 -3.04147 0.00001 0.00030 0.00040 0.00070 -3.04077 D42 -3.09507 0.00002 0.00070 0.00004 0.00074 -3.09433 D43 1.10156 0.00000 0.00060 -0.00003 0.00057 1.10213 D44 -0.99353 0.00001 0.00053 -0.00001 0.00052 -0.99301 D45 -0.98085 0.00001 0.00091 -0.00017 0.00074 -0.98011 D46 -3.06740 -0.00001 0.00081 -0.00025 0.00056 -3.06684 D47 1.12069 -0.00001 0.00074 -0.00022 0.00051 1.12121 D48 -3.10466 -0.00001 0.00057 -0.00013 0.00044 -3.10421 D49 0.04686 -0.00001 0.00051 -0.00011 0.00039 0.04726 D50 1.12490 0.00000 0.00060 -0.00010 0.00050 1.12541 D51 -2.00676 0.00000 0.00054 -0.00008 0.00046 -2.00631 D52 -0.99729 0.00002 0.00012 0.00032 0.00044 -0.99685 D53 2.15423 0.00002 0.00005 0.00034 0.00039 2.15462 D54 1.12896 0.00001 0.00061 -0.00010 0.00051 1.12947 D55 -0.98047 0.00000 0.00067 -0.00020 0.00047 -0.97999 D56 -3.06231 0.00001 0.00070 -0.00016 0.00053 -3.06178 D57 -1.09211 0.00000 0.00007 0.00040 0.00047 -1.09164 D58 3.08165 -0.00001 0.00013 0.00030 0.00043 3.08208 D59 0.99980 0.00000 0.00016 0.00034 0.00049 1.00030 D60 -3.12073 -0.00000 0.00047 0.00003 0.00050 -3.12024 D61 1.05302 -0.00001 0.00053 -0.00008 0.00046 1.05348 D62 -1.02882 -0.00000 0.00055 -0.00004 0.00052 -1.02830 D63 1.92077 0.00000 -0.00066 0.00016 -0.00050 1.92027 D64 -1.26330 -0.00001 -0.00085 0.00007 -0.00078 -1.26408 D65 -2.15969 0.00000 -0.00024 -0.00018 -0.00042 -2.16010 D66 0.93943 -0.00001 -0.00043 -0.00027 -0.00070 0.93873 D67 -0.11534 0.00001 -0.00074 0.00033 -0.00041 -0.11575 D68 2.98378 -0.00000 -0.00094 0.00024 -0.00070 2.98308 D69 0.00689 0.00000 -0.00014 0.00008 -0.00006 0.00683 D70 -3.13532 0.00000 -0.00016 0.00015 -0.00001 -3.13533 D71 3.13901 0.00000 -0.00008 0.00006 -0.00002 3.13900 D72 -0.00320 0.00000 -0.00010 0.00013 0.00004 -0.00316 D73 3.13528 0.00000 0.00009 -0.00010 -0.00001 3.13527 D74 0.00286 0.00000 0.00010 -0.00014 -0.00003 0.00283 D75 0.00292 -0.00000 0.00004 -0.00009 -0.00005 0.00286 D76 -3.12951 -0.00000 0.00005 -0.00012 -0.00008 -3.12958 D77 -3.14063 -0.00000 0.00007 -0.00004 0.00003 -3.14060 D78 0.00142 -0.00000 0.00001 0.00003 0.00004 0.00146 D79 0.00156 -0.00000 0.00008 -0.00010 -0.00002 0.00154 D80 -3.13958 -0.00000 0.00003 -0.00004 -0.00001 -3.13959 D81 -0.00109 -0.00000 0.00003 0.00002 0.00005 -0.00104 D82 -3.14026 0.00000 -0.00003 0.00005 0.00002 -3.14024 D83 3.13125 -0.00000 0.00002 0.00005 0.00008 3.13132 D84 -0.00792 0.00000 -0.00004 0.00009 0.00005 -0.00788 D85 0.00169 0.00001 -0.00007 0.00029 0.00022 0.00191 D86 -3.13551 -0.00000 -0.00026 -0.00001 -0.00027 -3.13577 D87 3.14062 0.00001 0.00021 0.00008 0.00029 3.14091 D88 0.00342 -0.00000 0.00002 -0.00022 -0.00020 0.00322 D89 -3.03349 -0.00002 -0.00155 -0.00095 -0.00250 -3.03599 D90 0.10936 -0.00002 -0.00145 -0.00105 -0.00250 0.10686 D91 0.11089 -0.00001 -0.00184 -0.00073 -0.00257 0.10832 D92 -3.02944 -0.00002 -0.00174 -0.00083 -0.00258 -3.03202 D93 -3.14135 -0.00000 0.00010 -0.00010 0.00000 -3.14134 D94 0.00051 0.00000 -0.00001 0.00003 0.00002 0.00053 D95 -0.00021 -0.00000 0.00016 -0.00016 -0.00000 -0.00021 D96 -3.14154 -0.00000 0.00005 -0.00004 0.00001 -3.14153 D97 3.14113 0.00000 -0.00016 0.00014 -0.00002 3.14111 D98 -0.00072 0.00000 -0.00005 0.00001 -0.00003 -0.00076 D99 -0.00286 0.00000 -0.00010 0.00011 0.00001 -0.00285 D100 3.13847 -0.00000 0.00002 -0.00002 -0.00000 3.13847 D101 -3.13599 -0.00000 -0.00002 -0.00010 -0.00012 -3.13611 D102 0.01246 -0.00000 -0.00012 -0.00012 -0.00024 0.01222 D103 0.00436 -0.00000 -0.00011 -0.00001 -0.00012 0.00425 D104 -3.13037 -0.00000 -0.00022 -0.00002 -0.00024 -3.13061 D105 3.13703 0.00000 0.00001 0.00007 0.00009 3.13712 D106 -0.00313 0.00000 0.00002 0.00003 0.00004 -0.00309 D107 -0.00334 0.00000 0.00011 -0.00002 0.00009 -0.00326 D108 3.13968 -0.00000 0.00011 -0.00007 0.00004 3.13973 D109 -0.00248 0.00000 0.00005 0.00005 0.00010 -0.00238 D110 -3.14042 -0.00000 -0.00004 0.00001 -0.00003 -3.14045 D111 3.13237 0.00000 0.00016 0.00007 0.00023 3.13260 D112 -0.00557 0.00000 0.00007 0.00002 0.00009 -0.00548 D113 0.00046 -0.00000 -0.00005 0.00000 -0.00005 0.00041 D114 -3.13994 0.00000 -0.00003 0.00002 -0.00001 -3.13994 D115 3.14061 -0.00000 -0.00005 0.00005 0.00000 3.14061 D116 0.00021 0.00000 -0.00003 0.00007 0.00004 0.00025 D117 -0.00050 -0.00000 0.00001 -0.00007 -0.00006 -0.00056 D118 -3.14159 -0.00000 -0.00006 -0.00007 -0.00013 3.14147 D119 3.13745 0.00000 0.00010 -0.00002 0.00008 3.13753 D120 -0.00364 -0.00000 0.00003 -0.00002 0.00001 -0.00363 D121 0.00150 0.00000 -0.00001 0.00004 0.00003 0.00153 D122 -3.14059 0.00000 0.00006 0.00004 0.00010 -3.14049 D123 -3.14129 0.00000 -0.00003 0.00003 -0.00001 -3.14130 D124 -0.00020 0.00000 0.00004 0.00002 0.00006 -0.00014 Item Value Threshold Converged? Maximum Force 0.000143 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.014159 0.001800 NO RMS Displacement 0.002557 0.001200 NO Predicted change in Energy=-5.717891D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750901 -1.696572 2.556886 2 9 0 -3.579287 -1.144452 1.752417 3 9 0 -7.061262 -1.208508 -1.392072 4 8 0 -0.921083 0.296987 -1.307101 5 7 0 -2.142329 2.083248 0.702937 6 7 0 1.562201 -1.011448 0.218475 7 7 0 -1.829016 2.806116 -0.407279 8 7 0 -3.453549 3.839840 0.764557 9 7 0 8.715977 0.915826 -1.614375 10 6 0 -1.589472 -0.202389 -0.158790 11 6 0 -0.887850 -1.552679 0.237260 12 6 0 -1.452085 0.830165 0.994206 13 6 0 -3.075465 -0.472540 -0.479048 14 6 0 -0.811813 -2.525649 -0.952931 15 6 0 0.483695 -1.366243 0.846941 16 6 0 -3.992255 -0.927769 0.469982 17 6 0 -3.578040 -0.278767 -1.770258 18 6 0 2.668946 -0.965037 1.046700 19 6 0 -5.326698 -1.182360 0.199806 20 6 0 -4.910956 -0.519620 -2.096161 21 6 0 -3.112113 2.718307 1.385131 22 6 0 2.414706 -1.304721 2.352332 23 6 0 -5.758149 -0.967584 -1.098202 24 6 0 3.973957 -0.569251 0.487338 25 6 0 -2.644889 3.845534 -0.326485 26 6 0 5.150271 -0.626865 1.254656 27 6 0 4.062098 -0.120386 -0.840792 28 6 0 6.370792 -0.246236 0.720656 29 6 0 5.278660 0.262213 -1.386615 30 6 0 6.444135 0.202875 -0.608111 31 6 0 7.699445 0.596499 -1.163360 32 1 0 -1.513803 -2.006495 1.007272 33 1 0 -0.394849 1.052607 1.140266 34 1 0 -1.862914 0.444532 1.924430 35 1 0 -0.177289 -2.123985 -1.741829 36 1 0 -1.805905 -2.713642 -1.362263 37 1 0 -0.394146 -3.478690 -0.621943 38 1 0 -1.099426 1.252992 -1.371521 39 1 0 -2.898675 0.062514 -2.539038 40 1 0 -5.995903 -1.532830 0.974065 41 1 0 -5.282233 -0.365396 -3.100941 42 1 0 -3.526465 2.340802 2.307017 43 1 0 3.092359 -1.343931 3.190025 44 1 0 -2.650893 4.624761 -1.073267 45 1 0 5.119596 -0.977646 2.278375 46 1 0 3.163997 -0.073447 -1.441397 47 1 0 7.268075 -0.297446 1.324459 48 1 0 5.330603 0.607580 -2.411628 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.438754 0.000000 3 F 8.767118 4.692128 0.000000 4 O 4.658347 4.301680 6.322621 0.000000 5 N 5.108320 3.685690 6.278585 2.953375 0.000000 6 N 2.568223 5.367082 8.774783 3.194696 4.851329 7 N 5.976323 4.830603 6.668090 2.815982 1.361353 8 N 7.179255 5.082800 6.569054 4.822547 2.192878 9 N 9.363038 12.913309 15.921165 9.661796 11.164032 10 C 3.883919 2.915401 5.698574 1.419415 2.504468 11 C 2.843743 3.115475 6.394075 2.409858 3.874343 12 C 3.698582 2.999831 6.427548 2.421210 1.459963 13 C 5.035496 2.384270 4.154738 2.432941 2.966460 14 C 3.930427 4.109200 6.401822 2.846866 5.074850 15 C 1.761938 4.168561 7.871749 3.062619 4.337710 16 C 5.238678 1.364601 3.600676 3.753685 3.541570 17 C 6.282840 3.627486 3.624953 2.757794 3.709054 18 C 2.548470 6.290520 10.034133 4.474527 5.706012 19 C 6.538918 2.337837 2.354458 4.885558 4.588850 20 C 7.422444 4.120111 2.365190 4.148319 4.719658 21 C 5.982227 3.908205 6.223224 4.232200 1.345054 22 C 1.721522 6.026072 10.189396 5.204269 5.913155 23 C 7.500588 3.592318 1.357391 5.003997 5.062196 24 C 3.992740 7.680025 11.212355 5.285054 6.670171 25 C 7.110566 5.485882 6.795820 4.065133 2.101887 26 C 4.711107 8.759044 12.508598 6.654129 7.799430 27 C 4.999260 8.134139 11.190043 5.022324 6.762693 28 C 6.087560 10.043675 13.631202 7.588038 8.826099 29 C 6.315746 9.502393 12.427258 6.200350 7.921709 30 C 6.785132 10.385393 13.601557 7.398911 8.887182 31 C 8.208573 11.778900 14.872419 8.626927 10.126895 32 H 2.761565 2.358937 6.096551 3.318685 4.148935 33 H 3.298111 3.916944 7.481072 2.614860 2.075371 34 H 3.437492 2.345292 6.383929 3.369215 2.062888 35 H 4.418503 4.974217 6.953382 2.569693 5.247769 36 H 4.788675 3.912605 5.466726 3.138445 5.233392 37 H 3.819952 4.607752 7.085002 3.873350 5.978847 38 H 5.249383 4.653649 6.450031 0.974630 2.465836 39 H 6.510163 4.509611 4.500906 2.341691 3.894333 40 H 6.931919 2.568405 2.615106 5.857111 5.291462 41 H 8.377454 5.202119 2.606917 4.761958 5.506755 42 H 5.887162 3.529499 6.227010 4.901739 2.134301 43 H 2.451050 6.827692 11.140466 6.246957 6.732987 44 H 8.044219 6.490780 7.319837 4.666535 3.142106 45 H 4.436206 8.716366 12.723945 7.139337 8.036581 46 H 4.944070 7.537864 10.288184 4.104039 6.116093 47 H 6.778642 10.888795 14.612991 8.622110 9.726752 48 H 7.139252 9.989747 12.565667 6.356101 8.229388 6 7 8 9 10 6 N 0.000000 7 N 5.144485 0.000000 8 N 6.999354 2.254083 0.000000 9 N 7.632184 10.780870 12.739958 0.000000 10 C 3.275661 3.028239 4.546093 10.467637 0.000000 11 C 2.509190 4.505587 5.995007 10.087396 1.572391 12 C 3.616520 2.451657 3.621704 10.497691 1.553847 13 C 4.720689 3.508328 4.504012 11.927054 1.543930 14 C 3.049744 5.455287 7.102675 10.151849 2.575452 15 C 1.297700 4.932574 6.527785 8.890241 2.581487 16 C 5.560777 4.403531 4.806983 13.009325 2.587449 17 C 5.560033 3.799118 4.837738 12.352903 2.560677 18 C 1.383110 6.047091 7.787900 6.869174 4.490987 19 C 6.891044 5.339501 5.389817 14.313992 3.880179 20 C 6.892111 4.838512 5.414114 13.710796 3.858276 21 C 6.092731 2.206078 1.326472 12.334897 3.637663 22 C 2.316489 6.521014 7.963916 7.769917 4.853279 23 C 7.437949 5.491472 5.647334 14.605272 4.341184 24 C 2.466656 6.772588 8.642036 5.395313 5.612826 25 C 6.448788 1.323845 1.358063 11.803014 4.186610 26 C 3.754440 7.953479 9.706563 4.829648 6.899431 27 C 2.857538 6.592236 8.645547 4.830192 5.693162 28 C 4.894924 8.821901 10.640283 3.507513 8.008817 29 C 4.243889 7.612464 9.678762 3.506313 6.992471 30 C 5.098147 8.675381 10.633714 2.584982 8.056363 31 C 6.493129 9.810486 11.773929 1.157031 9.377173 32 H 3.327780 5.026086 6.164509 10.957253 2.149471 33 H 2.989995 2.743451 4.155174 9.519133 2.165568 34 H 4.094090 3.318900 3.924735 11.165043 2.198427 35 H 2.847166 5.367972 7.251418 9.399301 2.862308 36 H 4.091495 5.601809 7.084224 11.133131 2.793132 37 H 3.258969 6.450095 8.052528 10.163220 3.518162 38 H 3.839276 1.968314 4.098354 9.824194 1.956782 39 H 5.353195 3.635371 5.048744 11.682606 2.729426 40 H 7.613652 6.172318 5.947524 15.137218 4.740260 41 H 7.634277 5.407311 5.997514 14.135109 4.724332 42 H 6.441592 3.235004 2.152120 12.933880 4.037321 43 H 3.358875 7.374511 8.695015 7.733941 5.868324 44 H 7.154413 2.103923 2.153590 11.968907 5.026356 45 H 4.110887 8.355406 9.949806 5.627850 7.180000 46 H 2.490135 5.855892 7.998248 5.642079 4.925158 47 H 5.855767 9.766683 11.505818 3.493594 8.981382 48 H 4.872325 7.753136 9.884178 3.491616 7.322484 11 12 13 14 15 11 C 0.000000 12 C 2.563059 0.000000 13 C 2.542726 2.550074 0.000000 14 C 1.539158 3.932274 3.092562 0.000000 15 C 1.512483 2.931405 3.901867 2.502419 0.000000 16 C 3.175216 3.133306 1.395849 3.833159 4.513146 17 C 3.590279 3.659464 1.399055 3.656298 4.952780 18 C 3.694768 4.495375 5.963951 4.306938 2.230738 19 C 4.454426 4.437787 2.456164 4.849476 5.849210 20 C 4.764184 4.830743 2.446692 4.704689 6.203296 21 C 4.950381 2.544326 3.695675 6.185223 5.468367 22 C 3.929617 4.621074 6.233074 4.777641 2.449243 23 C 5.083857 5.113927 2.797358 5.187958 6.550048 24 C 4.966572 5.626475 7.116010 5.367072 3.598117 25 C 5.704883 3.501351 4.342169 6.659172 6.190928 26 C 6.192829 6.766230 8.407869 6.635154 4.742345 27 C 5.264565 5.888716 7.155394 5.436256 4.147960 28 C 7.391099 7.901321 9.524824 7.719225 5.994020 29 C 6.629981 7.161970 8.435339 6.712237 5.534649 30 C 7.586477 8.081535 9.544403 7.759673 6.332942 31 C 8.962273 9.405328 10.849415 9.068275 7.743431 32 H 1.091185 2.837361 2.645931 2.145858 2.103717 33 H 2.801068 1.090212 3.483382 4.166443 2.590118 34 H 2.790366 1.087571 2.843941 4.266848 3.153801 35 H 2.179009 4.223505 3.566695 1.089181 2.777193 36 H 2.179251 4.270445 2.722938 1.091381 3.455189 37 H 2.165986 4.722012 4.030735 1.091918 2.718577 38 H 3.241100 2.428954 2.771046 3.812620 3.779979 39 H 3.789472 3.894320 2.135672 3.683656 4.994660 40 H 5.160958 5.121566 3.429973 5.619056 6.482986 41 H 5.644806 5.733204 3.428649 5.409741 7.059278 42 H 5.138616 2.882455 3.985028 6.455923 5.652909 43 H 4.960289 5.495479 7.229348 5.814044 3.506518 44 H 6.556414 4.484478 5.149352 7.384109 7.028867 45 H 6.370732 6.935724 8.661266 6.929593 4.867401 46 H 4.628551 5.296876 6.325842 4.696697 3.753909 47 H 8.323265 8.798964 10.501053 8.685390 6.884633 48 H 7.095948 7.593030 8.692727 7.047993 6.164963 16 17 18 19 20 16 C 0.000000 17 C 2.368851 0.000000 18 C 6.686224 6.887020 0.000000 19 C 1.385117 2.784859 8.043306 0.000000 20 C 2.756027 1.393158 8.217718 2.425599 0.000000 21 C 3.860832 4.376759 6.863104 4.639460 5.083247 22 C 6.688384 7.345839 1.372844 8.036024 8.606440 23 C 2.362026 2.383066 8.695777 1.384595 1.383593 24 C 7.974295 7.887572 1.473970 9.325276 9.253033 25 C 5.023363 4.468233 7.298224 5.722656 5.226986 26 C 9.181069 9.244170 2.512883 10.544579 10.605082 27 C 8.200158 7.698097 2.493378 9.505794 9.069236 28 C 10.388458 10.255972 3.785055 11.746441 11.631295 29 C 9.529579 8.881496 3.773297 10.820219 10.244169 30 C 10.552671 10.100820 4.284212 11.879567 11.474946 31 C 11.903237 11.327669 5.712152 13.217525 12.694017 32 H 2.755912 3.867919 4.310635 3.983638 4.835571 33 H 4.160829 4.514024 3.669670 5.495696 5.774217 34 H 2.921082 4.137093 4.826494 4.197487 5.136662 35 H 4.569136 3.869205 4.149711 5.583281 5.010703 36 H 3.365500 3.039004 5.374478 4.144981 3.872168 37 H 4.543774 4.657823 4.299460 5.502588 5.597409 38 H 4.063904 2.940885 4.996806 5.125411 4.265562 39 H 3.351235 1.081217 6.701625 3.866041 2.141096 40 H 2.152860 3.866529 8.683736 1.081731 3.410278 41 H 3.838202 2.163908 8.987978 3.400638 1.082227 42 H 3.778256 4.846543 7.134429 4.482616 5.430176 43 H 7.600236 8.380526 2.217360 8.935773 9.626853 44 H 5.917048 5.038847 8.002549 6.519455 5.711291 45 H 9.289704 9.619186 2.742785 10.653047 10.952549 46 H 7.456217 6.753175 2.688984 8.718666 8.113733 47 H 11.310282 11.279000 4.655623 12.675813 12.652226 48 H 9.878089 8.975572 4.638704 11.117623 10.308231 21 22 23 24 25 21 C 0.000000 22 C 6.904054 0.000000 23 C 5.172450 8.877804 0.000000 24 C 7.862980 2.539761 9.868460 0.000000 25 C 2.102039 7.700695 5.783946 7.997610 0.000000 26 C 8.914829 3.024516 11.164481 1.405635 9.125069 27 C 8.030082 3.783199 9.860084 1.404698 7.808759 28 C 9.957687 4.408330 12.285755 2.429731 9.955983 29 C 9.171698 4.963592 11.108858 2.430078 8.760519 30 C 10.080788 5.222391 12.268084 2.810332 9.795848 31 C 11.308698 6.625949 13.548337 4.238282 10.874826 32 H 5.002113 4.211278 4.850446 5.696623 6.107742 33 H 3.196567 3.862603 6.152796 4.705657 3.874853 34 H 2.649792 4.641231 5.128667 6.096069 4.152700 35 H 6.468297 4.914447 5.735636 4.961776 6.612670 36 H 6.225787 5.796278 4.328820 6.436322 6.693245 37 H 7.058220 4.632721 5.941801 5.364296 7.667946 38 H 3.714456 5.723470 5.168110 5.702205 3.194030 39 H 4.743195 7.350297 3.363584 7.535991 4.389879 40 H 5.153386 8.525843 2.161092 10.028136 6.468966 41 H 5.860332 9.479631 2.144782 9.929470 5.690792 42 H 1.078922 6.970610 5.246079 8.248392 3.158596 43 H 7.632489 1.078184 9.841850 2.946501 8.497788 44 H 3.144997 8.517851 6.397654 8.561652 1.079312 45 H 9.067469 2.725597 11.389763 2.164969 9.504504 46 H 7.427833 4.058307 8.973402 2.149855 7.095393 47 H 10.809568 5.062245 13.266533 3.409672 10.869994 48 H 9.494735 5.903784 11.276819 3.410194 8.856672 26 27 28 29 30 26 C 0.000000 27 C 2.414859 0.000000 28 C 1.385535 2.789987 0.000000 29 C 2.789849 1.387202 2.427316 0.000000 30 C 2.415048 2.415106 1.404529 1.402826 0.000000 31 C 3.720445 3.721326 2.454595 2.453934 1.427951 32 H 6.809879 6.169556 8.083780 7.550847 8.415436 33 H 5.795003 5.016461 6.901953 6.260875 7.109892 34 H 7.126096 6.562877 8.349859 7.873903 8.687878 35 H 6.293106 4.774796 7.243420 5.965526 7.109349 36 H 7.719539 6.436643 8.791189 7.684229 8.782823 37 H 6.511151 5.584283 7.616805 6.838115 7.766351 38 H 7.034869 5.367417 7.901205 6.454599 7.654466 39 H 8.924847 7.167277 9.830766 8.260555 9.541294 40 H 11.186451 10.317562 12.436024 11.658078 12.659799 41 H 11.308260 9.616903 12.264249 10.717522 12.001869 42 H 9.230398 8.576272 10.352053 9.772087 10.605733 43 H 2.914591 4.322609 4.248628 5.320268 5.296495 44 H 9.687980 8.224033 10.408438 9.055817 10.123685 45 H 1.082584 3.403293 2.127661 3.872300 3.388191 46 H 3.394150 1.081441 3.871416 2.141838 3.395589 47 H 2.144408 3.872720 1.082737 3.408947 2.159636 48 H 3.872727 2.146291 3.409134 1.082879 2.157872 31 32 33 34 35 31 C 0.000000 32 H 9.816882 0.000000 33 H 8.428068 3.260039 0.000000 34 H 10.049689 2.640187 1.771972 0.000000 35 H 8.353358 3.059024 4.294711 4.783311 0.000000 36 H 10.067188 2.489995 4.736915 4.558471 1.773177 37 H 9.077804 2.464819 4.861896 4.902342 1.770988 38 H 8.825783 4.056430 2.616421 3.478479 3.520148 39 H 10.700364 4.333011 4.559244 4.597965 3.580819 40 H 14.023737 4.507181 6.171217 4.679183 6.448397 41 H 13.160678 5.811341 6.624583 6.132053 5.567790 42 H 11.878854 4.963782 3.581588 2.551395 6.895249 43 H 6.628912 5.140052 4.701651 5.418031 5.968439 44 H 11.106958 7.042384 4.769670 5.203981 7.218813 45 H 4.580294 6.832000 5.985509 7.134656 6.747823 46 H 4.593084 5.622675 4.538542 6.071814 3.931813 47 H 2.678519 8.952254 7.783121 9.180712 8.256623 48 H 2.677631 8.085058 6.752392 8.400873 6.184412 36 37 38 39 40 36 H 0.000000 37 H 1.768173 0.000000 38 H 4.029068 4.842324 0.000000 39 H 3.207178 4.742156 2.453086 0.000000 40 H 4.940530 6.141115 6.102301 4.947710 0.000000 41 H 4.541159 6.303287 4.806865 2.485999 4.298593 42 H 6.478530 7.228880 4.539327 5.391565 4.783295 43 H 6.825865 5.589635 6.717349 8.407898 9.356424 44 H 7.392543 8.423925 3.723551 4.798331 7.300451 45 H 8.014393 6.713302 7.548094 9.411805 11.205525 46 H 5.628217 4.992752 4.465546 6.162735 9.584781 47 H 9.766965 8.521645 8.926772 10.882050 13.325993 48 H 7.941123 7.257639 6.545506 8.248294 12.013909 41 42 43 44 45 41 H 0.000000 42 H 6.297003 0.000000 43 H 10.519866 7.626649 0.000000 44 H 5.994754 4.172459 9.315894 0.000000 45 H 11.726464 9.261063 2.252768 10.148940 0.000000 46 H 8.612673 8.039993 4.803055 7.484760 4.298680 47 H 13.307856 11.155621 4.691703 11.329747 2.447160 48 H 10.679613 10.184170 6.340083 9.035111 4.955158 46 47 48 46 H 0.000000 47 H 4.954149 0.000000 48 H 2.469682 4.304790 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): 0.2702504 0.0616016 0.0586276 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 3072.9745901414 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 : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ 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-127815.chk" B after Tr= -0.000020 -0.000013 -0.000162 Rot= 1.000000 -0.000044 -0.000003 0.000013 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42797187. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2466. Iteration 1 A*A^-1 deviation from orthogonality is 1.94D-15 for 1460 738. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 503. Iteration 1 A^-1*A deviation from orthogonality is 2.49D-15 for 1652 1447. Error on total polarization charges = 0.02239 SCF Done: E(RB3LYP) = -1795.82556473 A.U. after 10 cycles NFock= 10 Conv=0.64D-08 -V/T= 2.0034 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000028111 -0.000025047 0.000105217 2 9 0.000023286 -0.000005238 0.000034506 3 9 0.000129561 0.000020400 0.000023239 4 8 -0.000061569 -0.000031541 0.000027373 5 7 0.000082659 -0.000069379 -0.000076551 6 7 -0.000044611 -0.000003607 -0.000013198 7 7 -0.000028144 -0.000022078 0.000040884 8 7 -0.000038573 0.000008595 0.000050496 9 7 0.000083626 0.000021366 0.000027845 10 6 0.000032433 0.000079715 -0.000118695 11 6 0.000004973 -0.000041299 0.000048790 12 6 -0.000017453 -0.000003743 0.000042232 13 6 0.000012138 -0.000018175 0.000137122 14 6 -0.000004275 0.000019086 -0.000000961 15 6 0.000025037 0.000028434 -0.000118950 16 6 -0.000007233 0.000023697 -0.000093891 17 6 -0.000042960 -0.000004853 -0.000044196 18 6 0.000020032 -0.000004279 0.000027515 19 6 0.000070531 0.000004738 0.000021895 20 6 0.000103024 0.000033666 -0.000000106 21 6 -0.000056578 0.000082481 -0.000012640 22 6 -0.000009959 -0.000007559 -0.000042150 23 6 -0.000228604 -0.000038347 -0.000025626 24 6 -0.000017787 0.000005330 0.000014776 25 6 0.000015847 -0.000012161 0.000011788 26 6 -0.000014596 -0.000011692 0.000032675 27 6 0.000021668 -0.000010331 -0.000016018 28 6 0.000042387 0.000004312 0.000007114 29 6 -0.000016175 0.000015607 -0.000042477 30 6 0.000036656 -0.000001996 0.000067614 31 6 -0.000133266 -0.000025380 -0.000081427 32 1 -0.000016182 0.000026146 -0.000018056 33 1 -0.000002027 -0.000011707 -0.000003265 34 1 -0.000003608 -0.000004821 0.000006687 35 1 0.000005484 0.000002619 -0.000012949 36 1 0.000008211 -0.000000625 0.000004974 37 1 0.000001548 0.000005427 0.000005398 38 1 0.000017275 -0.000020220 0.000012958 39 1 -0.000006956 -0.000001558 -0.000005933 40 1 -0.000004174 -0.000001233 0.000001136 41 1 -0.000008460 0.000001374 -0.000005327 42 1 0.000012845 -0.000004572 -0.000008910 43 1 -0.000015597 -0.000008663 0.000000997 44 1 0.000001775 -0.000006125 0.000008804 45 1 0.000010226 0.000012682 -0.000022680 46 1 -0.000001576 0.000001828 0.000000375 47 1 -0.000008465 -0.000001218 -0.000005474 48 1 -0.000000508 -0.000000057 0.000007072 ------------------------------------------------------------------- Cartesian Forces: Max 0.000228604 RMS 0.000043832 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000132980 RMS 0.000021164 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= -2.94D-07 DEPred=-5.72D-07 R= 5.14D-01 Trust test= 5.14D-01 RLast= 1.03D-02 DXMaxT set to 3.75D-01 ITU= 0 1 1 1 0 1 1 -1 0 Eigenvalues --- 0.00141 0.00254 0.00293 0.00627 0.00748 Eigenvalues --- 0.00875 0.01039 0.01195 0.01467 0.01492 Eigenvalues --- 0.01614 0.01646 0.01746 0.01765 0.01943 Eigenvalues --- 0.02042 0.02053 0.02113 0.02118 0.02139 Eigenvalues --- 0.02144 0.02154 0.02156 0.02162 0.02186 Eigenvalues --- 0.02195 0.02227 0.02239 0.02280 0.02284 Eigenvalues --- 0.02292 0.02359 0.02462 0.02472 0.02542 Eigenvalues --- 0.02908 0.03622 0.04246 0.04775 0.04878 Eigenvalues --- 0.05345 0.05481 0.05568 0.05642 0.05844 Eigenvalues --- 0.06745 0.07152 0.07755 0.09425 0.12835 Eigenvalues --- 0.14797 0.15944 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16002 0.16007 Eigenvalues --- 0.16014 0.16026 0.16040 0.16097 0.17059 Eigenvalues --- 0.17426 0.18654 0.19294 0.21814 0.22158 Eigenvalues --- 0.22544 0.23045 0.23403 0.23655 0.23993 Eigenvalues --- 0.24045 0.24416 0.24674 0.24943 0.24992 Eigenvalues --- 0.25002 0.25030 0.25104 0.25414 0.25645 Eigenvalues --- 0.26149 0.26976 0.27691 0.28560 0.29445 Eigenvalues --- 0.30880 0.31456 0.32162 0.32442 0.34569 Eigenvalues --- 0.34681 0.34724 0.34841 0.35016 0.35192 Eigenvalues --- 0.35310 0.35620 0.35633 0.35666 0.35723 Eigenvalues --- 0.35787 0.35792 0.35865 0.36092 0.36215 Eigenvalues --- 0.36296 0.38166 0.40948 0.41412 0.41929 Eigenvalues --- 0.42596 0.42747 0.43912 0.45073 0.45295 Eigenvalues --- 0.46244 0.46490 0.46971 0.47214 0.47493 Eigenvalues --- 0.47594 0.48116 0.48385 0.48656 0.50451 Eigenvalues --- 0.51810 0.52591 0.53535 0.54012 0.58787 Eigenvalues --- 0.61172 0.65290 1.30747 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-7.44530378D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.81040 0.36075 -0.03759 -0.12153 -0.03542 RFO-DIIS coefs: 0.00669 0.01888 -0.00052 -0.00167 Iteration 1 RMS(Cart)= 0.00118593 RMS(Int)= 0.00000040 Iteration 2 RMS(Cart)= 0.00000066 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.32958 0.00009 -0.00011 0.00036 0.00025 3.32983 R2 3.25320 -0.00002 -0.00002 0.00006 0.00004 3.25325 R3 2.57872 0.00004 -0.00005 0.00013 0.00008 2.57880 R4 2.56510 -0.00013 0.00011 -0.00038 -0.00027 2.56483 R5 2.68231 -0.00007 0.00012 -0.00025 -0.00014 2.68217 R6 1.84178 -0.00002 0.00002 -0.00005 -0.00003 1.84175 R7 2.57258 -0.00006 0.00009 -0.00017 -0.00008 2.57250 R8 2.75893 -0.00001 0.00004 -0.00011 -0.00007 2.75886 R9 2.54178 0.00008 -0.00010 0.00025 0.00016 2.54194 R10 2.45230 -0.00003 0.00006 -0.00014 -0.00008 2.45222 R11 2.61370 0.00003 0.00004 -0.00002 0.00002 2.61372 R12 2.50170 0.00001 -0.00003 0.00005 0.00003 2.50173 R13 2.50667 -0.00003 0.00010 -0.00020 -0.00011 2.50656 R14 2.56637 0.00002 0.00002 -0.00003 -0.00000 2.56636 R15 2.18647 0.00007 0.00001 0.00001 0.00001 2.18649 R16 2.97139 0.00000 0.00011 0.00003 0.00014 2.97153 R17 2.93635 -0.00000 0.00005 -0.00002 0.00002 2.93637 R18 2.91760 -0.00005 0.00010 -0.00010 -0.00001 2.91760 R19 2.90859 -0.00002 0.00004 -0.00005 -0.00001 2.90858 R20 2.85818 -0.00001 0.00005 -0.00006 -0.00001 2.85817 R21 2.06204 -0.00001 -0.00004 0.00001 -0.00003 2.06201 R22 2.06020 -0.00001 -0.00001 0.00000 -0.00001 2.06020 R23 2.05521 0.00001 -0.00003 0.00003 -0.00000 2.05521 R24 2.63777 -0.00007 0.00008 -0.00015 -0.00008 2.63770 R25 2.64383 0.00004 -0.00000 0.00007 0.00006 2.64389 R26 2.05825 0.00001 -0.00001 0.00002 0.00001 2.05826 R27 2.06241 -0.00001 -0.00000 -0.00002 -0.00003 2.06239 R28 2.06343 -0.00000 -0.00001 -0.00000 -0.00001 2.06342 R29 2.61749 -0.00002 -0.00001 -0.00005 -0.00006 2.61743 R30 2.63269 -0.00005 0.00002 -0.00009 -0.00007 2.63261 R31 2.04320 -0.00000 -0.00001 0.00001 -0.00000 2.04320 R32 2.59430 -0.00001 -0.00001 -0.00002 -0.00003 2.59427 R33 2.78540 0.00000 0.00002 0.00002 0.00004 2.78544 R34 2.61651 0.00004 -0.00001 0.00010 0.00009 2.61660 R35 2.04418 0.00000 0.00000 0.00001 0.00001 2.04419 R36 2.61461 0.00005 -0.00004 0.00011 0.00007 2.61469 R37 2.04511 0.00001 0.00000 0.00002 0.00003 2.04514 R38 2.03887 -0.00001 0.00001 -0.00003 -0.00002 2.03885 R39 2.03747 -0.00001 0.00001 -0.00002 -0.00001 2.03746 R40 2.65627 0.00002 0.00002 -0.00000 0.00002 2.65628 R41 2.65450 0.00002 0.00006 0.00000 0.00007 2.65456 R42 2.03960 -0.00001 0.00002 -0.00003 -0.00002 2.03959 R43 2.61828 0.00002 -0.00003 0.00004 0.00000 2.61829 R44 2.04579 -0.00002 0.00001 -0.00003 -0.00003 2.04576 R45 2.62143 -0.00001 -0.00002 -0.00002 -0.00004 2.62139 R46 2.04363 0.00000 -0.00003 0.00001 -0.00002 2.04361 R47 2.65418 0.00001 0.00004 -0.00002 0.00003 2.65420 R48 2.04608 -0.00001 0.00001 -0.00001 -0.00000 2.04607 R49 2.65096 0.00001 0.00001 0.00000 0.00002 2.65097 R50 2.04635 -0.00001 0.00001 -0.00001 0.00000 2.04635 R51 2.69844 -0.00003 -0.00003 0.00000 -0.00003 2.69840 A1 1.55938 -0.00002 0.00007 -0.00015 -0.00008 1.55930 A2 1.88852 -0.00000 0.00001 0.00000 0.00001 1.88853 A3 2.10556 0.00003 0.00005 -0.00001 0.00005 2.10561 A4 1.90589 -0.00003 0.00003 -0.00009 -0.00006 1.90582 A5 2.27173 0.00000 -0.00008 0.00010 0.00001 2.27174 A6 1.96514 -0.00001 0.00001 0.00002 0.00003 1.96517 A7 1.79805 0.00001 0.00013 -0.00014 -0.00001 1.79804 A8 1.79890 -0.00004 0.00022 -0.00029 -0.00007 1.79883 A9 1.87106 -0.00001 0.00001 0.00003 0.00004 1.87110 A10 1.90168 0.00004 -0.00012 0.00030 0.00018 1.90186 A11 1.92513 -0.00001 -0.00006 0.00014 0.00008 1.92521 A12 1.92229 -0.00002 0.00007 -0.00018 -0.00011 1.92218 A13 1.90864 0.00001 0.00008 -0.00020 -0.00013 1.90851 A14 1.93402 -0.00002 0.00002 -0.00008 -0.00006 1.93396 A15 1.94994 0.00001 0.00008 -0.00008 -0.00001 1.94994 A16 1.98265 0.00001 0.00009 -0.00007 0.00002 1.98267 A17 1.85347 -0.00002 0.00001 -0.00015 -0.00014 1.85332 A18 1.92285 -0.00002 0.00006 -0.00017 -0.00010 1.92275 A19 1.88715 0.00001 -0.00014 0.00026 0.00012 1.88727 A20 1.86189 0.00001 -0.00013 0.00026 0.00013 1.86202 A21 1.96115 -0.00001 0.00003 -0.00006 -0.00004 1.96111 A22 1.88608 0.00002 -0.00003 0.00015 0.00012 1.88620 A23 1.87170 -0.00000 -0.00005 0.00002 -0.00004 1.87166 A24 1.89731 -0.00001 0.00009 -0.00019 -0.00011 1.89720 A25 1.94512 0.00000 -0.00001 0.00003 0.00002 1.94515 A26 1.90084 -0.00000 -0.00003 0.00008 0.00005 1.90089 A27 2.15099 0.00001 0.00001 0.00005 0.00006 2.15105 A28 2.10942 -0.00001 -0.00000 -0.00004 -0.00004 2.10938 A29 2.02274 0.00000 -0.00001 -0.00002 -0.00003 2.02272 A30 1.93451 0.00001 0.00007 -0.00008 -0.00001 1.93450 A31 1.93255 0.00000 -0.00000 0.00002 0.00002 1.93257 A32 1.91372 -0.00002 -0.00001 -0.00007 -0.00008 1.91364 A33 1.89917 -0.00000 -0.00002 0.00007 0.00005 1.89922 A34 1.89504 0.00000 -0.00001 0.00004 0.00003 1.89507 A35 1.88784 0.00000 -0.00003 0.00003 -0.00000 1.88783 A36 1.97710 0.00000 -0.00004 0.00003 -0.00001 1.97710 A37 2.10089 -0.00001 0.00001 0.00006 0.00007 2.10096 A38 2.20450 0.00000 0.00002 -0.00009 -0.00007 2.20443 A39 2.08515 -0.00002 0.00006 -0.00009 -0.00003 2.08513 A40 2.03273 0.00001 -0.00004 0.00005 0.00000 2.03273 A41 2.16530 0.00001 -0.00001 0.00004 0.00003 2.16533 A42 2.13607 0.00000 0.00002 -0.00001 0.00001 2.13607 A43 2.06488 0.00001 0.00004 -0.00008 -0.00004 2.06484 A44 2.08220 -0.00001 -0.00006 0.00009 0.00003 2.08223 A45 1.99655 0.00000 0.00000 -0.00001 -0.00001 1.99654 A46 2.08315 -0.00001 0.00012 -0.00013 -0.00001 2.08314 A47 2.20349 0.00001 -0.00012 0.00014 0.00002 2.20350 A48 2.04267 0.00001 -0.00002 0.00009 0.00006 2.04273 A49 2.11291 -0.00000 0.00000 0.00001 0.00002 2.11293 A50 2.12761 -0.00001 0.00002 -0.00010 -0.00008 2.12753 A51 2.06358 0.00001 -0.00004 0.00010 0.00006 2.06364 A52 2.11857 0.00000 -0.00001 0.00005 0.00004 2.11861 A53 2.10103 -0.00001 0.00005 -0.00015 -0.00010 2.10093 A54 1.92570 0.00004 -0.00015 0.00022 0.00007 1.92577 A55 2.14726 -0.00003 0.00005 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D62 -1.02830 -0.00001 0.00033 -0.00046 -0.00013 -1.02843 D63 1.92027 -0.00000 -0.00011 0.00021 0.00010 1.92037 D64 -1.26408 -0.00000 -0.00030 0.00011 -0.00019 -1.26427 D65 -2.16010 -0.00000 0.00011 -0.00009 0.00002 -2.16008 D66 0.93873 -0.00000 -0.00008 -0.00020 -0.00027 0.93846 D67 -0.11575 0.00001 -0.00009 0.00027 0.00019 -0.11556 D68 2.98308 0.00000 -0.00028 0.00017 -0.00011 2.98297 D69 0.00683 0.00000 -0.00005 0.00009 0.00003 0.00686 D70 -3.13533 0.00000 -0.00013 0.00023 0.00010 -3.13523 D71 3.13900 -0.00000 0.00018 -0.00022 -0.00005 3.13895 D72 -0.00316 0.00000 0.00010 -0.00009 0.00002 -0.00314 D73 3.13527 0.00000 0.00008 -0.00013 -0.00005 3.13523 D74 0.00283 0.00000 0.00008 -0.00015 -0.00007 0.00276 D75 0.00286 0.00000 -0.00014 0.00018 0.00003 0.00290 D76 -3.12958 0.00000 -0.00014 0.00015 0.00001 -3.12957 D77 -3.14060 -0.00000 -0.00008 0.00009 0.00001 -3.14059 D78 0.00146 0.00000 -0.00006 0.00010 0.00004 0.00149 D79 0.00154 -0.00000 -0.00001 -0.00004 -0.00005 0.00149 D80 -3.13959 -0.00000 0.00001 -0.00004 -0.00003 -3.13962 D81 -0.00104 -0.00000 0.00009 -0.00013 -0.00004 -0.00108 D82 -3.14024 0.00000 0.00004 -0.00002 0.00001 -3.14022 D83 3.13132 -0.00000 0.00009 -0.00011 -0.00002 3.13130 D84 -0.00788 0.00000 0.00004 -0.00000 0.00003 -0.00784 D85 0.00191 -0.00000 -0.00009 0.00027 0.00019 0.00210 D86 -3.13577 -0.00000 -0.00012 0.00005 -0.00008 -3.13585 D87 3.14091 -0.00000 0.00005 0.00009 0.00014 3.14105 D88 0.00322 -0.00000 0.00001 -0.00014 -0.00013 0.00309 D89 -3.03599 -0.00001 -0.00026 -0.00091 -0.00116 -3.03715 D90 0.10686 -0.00002 -0.00019 -0.00106 -0.00125 0.10561 D91 0.10832 -0.00001 -0.00039 -0.00071 -0.00111 0.10721 D92 -3.03202 -0.00002 -0.00033 -0.00086 -0.00120 -3.03321 D93 -3.14134 -0.00000 0.00006 -0.00013 -0.00007 -3.14141 D94 0.00053 0.00000 -0.00006 0.00009 0.00004 0.00057 D95 -0.00021 -0.00000 0.00004 -0.00014 -0.00009 -0.00031 D96 -3.14153 0.00000 -0.00007 0.00009 0.00001 -3.14152 D97 3.14111 0.00001 -0.00010 0.00022 0.00012 3.14123 D98 -0.00076 0.00000 0.00002 -0.00001 0.00001 -0.00075 D99 -0.00285 0.00000 -0.00005 0.00011 0.00006 -0.00279 D100 3.13847 -0.00000 0.00007 -0.00012 -0.00005 3.13842 D101 -3.13611 -0.00000 0.00002 -0.00012 -0.00010 -3.13621 D102 0.01222 -0.00000 -0.00002 -0.00015 -0.00016 0.01206 D103 0.00425 0.00000 -0.00004 0.00002 -0.00002 0.00423 D104 -3.13061 -0.00000 -0.00008 0.00000 -0.00008 -3.13069 D105 3.13712 0.00000 -0.00001 0.00010 0.00008 3.13720 D106 -0.00309 0.00000 -0.00002 0.00008 0.00007 -0.00302 D107 -0.00326 -0.00000 0.00005 -0.00005 -0.00000 -0.00326 D108 3.13973 -0.00000 0.00004 -0.00006 -0.00002 3.13971 D109 -0.00238 -0.00000 0.00001 0.00002 0.00003 -0.00235 D110 -3.14045 0.00000 -0.00001 0.00001 -0.00001 -3.14046 D111 3.13260 0.00000 0.00005 0.00004 0.00009 3.13269 D112 -0.00548 0.00000 0.00002 0.00003 0.00005 -0.00543 D113 0.00041 0.00000 -0.00002 0.00003 0.00001 0.00043 D114 -3.13994 -0.00000 -0.00000 0.00001 0.00000 -3.13994 D115 3.14061 0.00000 -0.00002 0.00005 0.00003 3.14064 D116 0.00025 -0.00000 0.00000 0.00002 0.00002 0.00027 D117 -0.00056 0.00000 0.00002 -0.00003 -0.00002 -0.00058 D118 3.14147 0.00000 -0.00001 -0.00000 -0.00002 3.14145 D119 3.13753 0.00000 0.00004 -0.00002 0.00002 3.13754 D120 -0.00363 0.00000 0.00001 0.00000 0.00002 -0.00362 D121 0.00153 -0.00000 -0.00001 0.00001 -0.00000 0.00153 D122 -3.14049 -0.00000 0.00002 -0.00002 -0.00000 -3.14050 D123 -3.14130 0.00000 -0.00003 0.00004 0.00001 -3.14129 D124 -0.00014 -0.00000 0.00000 0.00001 0.00001 -0.00013 Item Value Threshold Converged? Maximum Force 0.000133 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.006417 0.001800 NO RMS Displacement 0.001186 0.001200 YES Predicted change in Energy=-3.106551D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751222 -1.696206 2.557279 2 9 0 -3.579758 -1.144119 1.752050 3 9 0 -7.060443 -1.209084 -1.393824 4 8 0 -0.920670 0.297706 -1.306461 5 7 0 -2.143222 2.083251 0.703808 6 7 0 1.562254 -1.011398 0.218596 7 7 0 -1.830007 2.806545 -0.406104 8 7 0 -3.454752 3.839686 0.766065 9 7 0 8.716781 0.913990 -1.614255 10 6 0 -1.589382 -0.201870 -0.158515 11 6 0 -0.887795 -1.552234 0.237642 12 6 0 -1.452615 0.830359 0.994861 13 6 0 -3.075228 -0.472245 -0.479245 14 6 0 -0.811717 -2.525234 -0.952515 15 6 0 0.483790 -1.365855 0.847238 16 6 0 -3.992299 -0.927558 0.469414 17 6 0 -3.577352 -0.278667 -1.770696 18 6 0 2.669115 -0.964917 1.046681 19 6 0 -5.326556 -1.182436 0.198747 20 6 0 -4.910066 -0.519753 -2.097086 21 6 0 -3.113169 2.718023 1.386204 22 6 0 2.414990 -1.304271 2.352406 23 6 0 -5.757653 -0.967825 -1.099456 24 6 0 3.974104 -0.569334 0.487063 25 6 0 -2.645921 3.845912 -0.324844 26 6 0 5.150315 -0.625578 1.254654 27 6 0 4.062283 -0.122157 -0.841670 28 6 0 6.370799 -0.245266 0.720337 29 6 0 5.278781 0.260125 -1.387799 30 6 0 6.444148 0.202153 -0.609015 31 6 0 7.699394 0.595462 -1.164585 32 1 0 -1.513871 -2.005852 1.007648 33 1 0 -0.395461 1.053004 1.141186 34 1 0 -1.863570 0.444322 1.924861 35 1 0 -0.177130 -2.123598 -1.741381 36 1 0 -1.805777 -2.713269 -1.361869 37 1 0 -0.394075 -3.478236 -0.621400 38 1 0 -1.099118 1.253678 -1.370847 39 1 0 -2.897719 0.062669 -2.539212 40 1 0 -5.996005 -1.532995 0.972763 41 1 0 -5.281017 -0.365702 -3.102028 42 1 0 -3.527463 2.340133 2.307946 43 1 0 3.092751 -1.343424 3.190009 44 1 0 -2.651974 4.625382 -1.071359 45 1 0 5.119617 -0.974963 2.278833 46 1 0 3.164230 -0.076331 -1.442418 47 1 0 7.268020 -0.295387 1.324322 48 1 0 5.330790 0.604185 -2.413250 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439660 0.000000 3 F 8.767589 4.692112 0.000000 4 O 4.658260 4.301639 6.322568 0.000000 5 N 5.108567 3.684883 6.278422 2.953639 0.000000 6 N 2.568302 5.367437 8.774387 3.194441 4.852096 7 N 5.976550 4.829803 6.667707 2.816347 1.361309 8 N 7.179468 5.081939 6.569338 4.823127 2.192955 9 N 9.362956 12.914050 15.920955 9.662039 11.166031 10 C 3.884199 2.915422 5.698506 1.419342 2.504419 11 C 2.843910 3.115550 6.393826 2.409898 3.874294 12 C 3.698862 2.999439 6.427509 2.421315 1.459927 13 C 5.035899 2.384249 4.154675 2.432947 2.966278 14 C 3.930486 4.109039 6.401060 2.847128 5.074884 15 C 1.762071 4.168965 7.871619 3.062410 4.337983 16 C 5.239370 1.364641 3.600613 3.753653 3.541044 17 C 6.283099 3.627500 3.624863 2.757840 3.709252 18 C 2.548529 6.291110 10.033941 4.474153 5.706792 19 C 6.539573 2.337846 2.354433 4.885520 4.588400 20 C 7.422758 4.120122 2.365138 4.148326 4.719752 21 C 5.982503 3.907389 6.223480 4.232662 1.345138 22 C 1.721543 6.026863 10.189560 5.203870 5.913585 23 C 7.501180 3.592408 1.357247 5.004081 5.062108 24 C 3.992819 7.680586 11.211968 5.284628 6.671197 25 C 7.110716 5.485066 6.795859 4.065689 2.101858 26 C 4.711168 8.759593 12.508298 6.653467 7.799800 27 C 4.999361 8.134653 11.189339 5.022164 6.764660 28 C 6.087630 10.044200 13.630733 7.587374 8.826711 29 C 6.315827 9.502856 12.426385 6.200098 7.923682 30 C 6.785174 10.385844 13.600789 7.398384 8.888473 31 C 8.208600 11.779311 14.871507 8.626372 10.128253 32 H 2.761862 2.358942 6.096422 3.318639 4.148393 33 H 3.298235 3.916663 7.480996 2.614822 2.075422 34 H 3.437870 2.344847 6.383957 3.369272 2.062829 35 H 4.418482 4.974064 6.952491 2.569964 5.248051 36 H 4.788777 3.912254 5.465812 3.138861 5.233306 37 H 3.819861 4.607596 7.084218 3.873544 5.978781 38 H 5.249357 4.653546 6.450048 0.974614 2.466280 39 H 6.510194 4.509595 4.500838 2.341718 3.894765 40 H 6.932705 2.568417 2.615087 5.857078 5.290889 41 H 8.377703 5.202143 2.606839 4.762017 5.507042 42 H 5.887389 3.528706 6.227518 4.902124 2.134331 43 H 2.451032 6.828603 11.140777 6.246526 6.733402 44 H 8.044329 6.489959 7.319807 4.667062 3.142050 45 H 4.436282 8.716951 12.723878 7.138563 8.036306 46 H 4.944106 7.538314 10.287343 4.104241 6.118753 47 H 6.778726 10.889333 14.612597 8.621334 9.726995 48 H 7.139356 9.990203 12.564626 6.356073 8.231923 6 7 8 9 10 6 N 0.000000 7 N 5.145325 0.000000 8 N 7.000220 2.254142 0.000000 9 N 7.632412 10.783141 12.742520 0.000000 10 C 3.275722 3.028161 4.546276 10.468110 0.000000 11 C 2.509105 4.505677 5.995106 10.087600 1.572465 12 C 3.617194 2.451619 3.621732 10.499100 1.553859 13 C 4.720583 3.508046 4.504174 11.927337 1.543926 14 C 3.049416 5.455580 7.102912 10.151771 2.575504 15 C 1.297658 4.932894 6.528120 8.890376 2.581558 16 C 5.560845 4.402904 4.806618 13.009754 2.587456 17 C 5.559651 3.799192 4.838493 12.352838 2.560674 18 C 1.383122 6.047860 7.788754 6.869144 4.491051 19 C 6.890962 5.338883 5.389546 14.314234 3.880157 20 C 6.891663 4.838434 5.414821 13.710569 3.858244 21 C 6.093559 2.206061 1.326416 12.337139 3.637836 22 C 2.316480 6.521364 7.964336 7.769662 4.853350 23 C 7.437755 5.491176 5.647627 14.605324 4.341260 24 C 2.466681 6.773626 8.643217 5.395255 5.612858 25 C 6.449614 1.323859 1.358061 11.805496 4.186702 26 C 3.754525 7.953772 9.706929 4.829139 6.899283 27 C 2.857456 6.594399 8.647937 4.830615 5.693362 28 C 4.894978 8.822451 10.640976 3.506825 8.008667 29 C 4.243801 7.614647 9.681270 3.506945 6.992585 30 C 5.098091 8.676732 10.635351 2.584972 8.056289 31 C 6.493049 9.811915 11.775711 1.157039 9.377062 32 H 3.327775 5.025714 6.164064 10.957468 2.149416 33 H 2.990915 2.743526 4.155186 9.520752 2.165497 34 H 4.094720 3.318828 3.924686 11.166457 2.198453 35 H 2.846744 5.368545 7.251954 9.399189 2.862335 36 H 4.091193 5.602001 7.084379 11.133056 2.793208 37 H 3.258544 6.450328 8.052626 10.162929 3.518181 38 H 3.839244 1.968839 4.099127 9.824790 1.956714 39 H 5.352614 3.635796 5.049851 11.682333 2.729367 40 H 7.613679 6.171582 5.946965 15.137585 4.740254 41 H 7.633729 5.407460 5.998556 14.134689 4.724328 42 H 6.442310 3.234959 2.152055 12.935960 4.037495 43 H 3.358863 7.374809 8.695396 7.733472 5.868401 44 H 7.155207 2.103892 2.153578 11.971539 5.026405 45 H 4.111051 8.354997 9.949327 5.627066 7.179764 46 H 2.489909 5.858953 8.001469 5.642790 4.925546 47 H 5.855858 9.766803 11.506011 3.492383 8.981154 48 H 4.872226 7.756033 9.887480 3.492751 7.322728 11 12 13 14 15 11 C 0.000000 12 C 2.563036 0.000000 13 C 2.542669 2.550027 0.000000 14 C 1.539153 3.932306 3.092286 0.000000 15 C 1.512478 2.931692 3.901885 2.502320 0.000000 16 C 3.175198 3.133108 1.395809 3.832825 4.513339 17 C 3.590140 3.659611 1.399088 3.655847 4.952618 18 C 3.694739 4.496038 5.963946 4.306688 2.230734 19 C 4.454308 4.437630 2.456120 4.848947 5.849299 20 C 4.763993 4.830829 2.446691 4.704090 6.203113 21 C 4.950411 2.544378 3.695828 6.185308 5.468698 22 C 3.929644 4.621466 6.233218 4.777540 2.449257 23 C 5.083786 5.113999 2.797439 5.187427 6.550088 24 C 4.966524 5.627280 7.115916 5.366751 3.598119 25 C 5.705031 3.501308 4.342191 6.659563 6.191235 26 C 6.192882 6.766531 8.407704 6.635218 4.742411 27 C 5.264343 5.890181 7.155276 5.435342 4.147868 28 C 7.391100 7.901781 9.524597 7.719147 5.994056 29 C 6.629734 7.163374 8.435123 6.711324 5.534541 30 C 7.586309 8.082445 9.544117 7.759137 6.332866 31 C 8.962068 9.406256 10.849063 9.067675 7.743329 32 H 1.091169 2.836902 2.645871 2.145930 2.103801 33 H 2.801080 1.090209 3.483293 4.166610 2.590438 34 H 2.790175 1.087570 2.843929 4.266609 3.154063 35 H 2.178998 4.223712 3.566361 1.089185 2.777037 36 H 2.179249 4.270387 2.722631 1.091367 3.455111 37 H 2.165917 4.721949 4.030480 1.091913 2.718399 38 H 3.241147 2.429143 2.771060 3.812844 3.779875 39 H 3.789277 3.894528 2.135675 3.683240 4.994329 40 H 5.160870 5.121360 3.429935 5.618548 6.483166 41 H 5.644613 5.733387 3.428680 5.409125 7.059037 42 H 5.138533 2.882465 3.985275 6.455825 5.653156 43 H 4.960325 5.495849 7.229546 5.813953 3.506531 44 H 6.556580 4.484409 5.149325 7.384577 7.029150 45 H 6.370927 6.935561 8.661132 6.930056 4.867562 46 H 4.628153 5.298838 6.325764 4.695242 3.753686 47 H 8.323332 8.799166 10.500805 8.685526 6.884714 48 H 7.095645 7.594799 8.692538 7.046801 6.164840 16 17 18 19 20 16 C 0.000000 17 C 2.368825 0.000000 18 C 6.686484 6.886719 0.000000 19 C 1.385087 2.784820 8.043448 0.000000 20 C 2.755998 1.393119 8.217385 2.425586 0.000000 21 C 3.860523 4.377401 6.863973 4.639258 5.083832 22 C 6.688866 7.345747 1.372828 8.036457 8.606387 23 C 2.362086 2.383111 8.695765 1.384642 1.383632 24 C 7.974472 7.887106 1.473993 9.325304 9.252500 25 C 5.022907 4.468803 7.298956 5.722258 5.227449 26 C 9.181241 9.243661 2.512919 10.544661 10.604557 27 C 8.200238 7.697506 2.493398 9.505628 9.068472 28 C 10.388565 10.255343 3.785085 11.746424 11.630612 29 C 9.529573 8.880765 3.773299 10.819949 10.243237 30 C 10.552662 10.100056 4.284187 11.879353 11.474043 31 C 11.903161 11.326803 5.712109 13.217223 12.692980 32 H 2.755906 3.867857 4.310735 3.983579 4.835494 33 H 4.160667 4.514070 3.670499 5.495551 5.774221 34 H 2.920936 4.137257 4.827255 4.197390 5.136792 35 H 4.568768 3.868609 4.149330 5.582694 5.009943 36 H 3.365002 3.038569 5.374244 4.144256 3.871520 37 H 4.543462 4.657400 4.299116 5.502064 5.596824 38 H 4.063846 2.941021 4.996617 5.125379 4.265654 39 H 3.351192 1.081216 6.701059 3.866000 2.141082 40 H 2.152848 3.866496 8.684036 1.081737 3.410264 41 H 3.838186 2.163907 8.987516 3.400624 1.082240 42 H 3.778105 4.847259 7.135245 4.482627 5.430916 43 H 7.600823 8.380487 2.217338 8.936347 9.626883 44 H 5.916553 5.039355 8.003220 6.518996 5.711699 45 H 9.289955 9.618772 2.742857 10.653278 10.952188 46 H 7.456246 6.752602 2.688930 8.718391 8.112920 47 H 11.310406 11.278364 4.655672 12.675848 12.651567 48 H 9.878056 8.974814 4.638720 11.117265 10.307198 21 22 23 24 25 21 C 0.000000 22 C 6.904559 0.000000 23 C 5.172744 8.878099 0.000000 24 C 7.864134 2.539778 9.868279 0.000000 25 C 2.101938 7.700966 5.784027 7.998645 0.000000 26 C 8.915276 3.024514 11.164351 1.405643 9.125258 27 C 8.032257 3.783264 9.859652 1.404733 7.811061 28 C 9.958419 4.408352 12.285483 2.429730 9.956475 29 C 9.173940 4.963644 11.108280 2.430081 8.762913 30 C 10.082301 5.222397 12.267572 2.810284 9.797300 31 C 11.310319 6.625944 13.547702 4.238217 10.876403 32 H 5.001605 4.211477 4.850471 5.696706 6.107390 33 H 3.196601 3.862957 6.152831 4.706692 3.874810 34 H 2.649785 4.641816 5.128794 6.096983 4.152597 35 H 6.468648 4.914211 5.734990 4.961294 6.613361 36 H 6.225762 5.796204 4.328136 6.435994 6.693587 37 H 7.058156 4.632547 5.941268 5.363897 7.668240 38 H 3.715110 5.723170 5.168237 5.701998 3.194746 39 H 4.744071 7.349920 3.363635 7.535232 4.390871 40 H 5.152944 8.526463 2.161093 10.028341 6.468345 41 H 5.861156 9.479467 2.144767 9.928761 5.691587 42 H 1.078911 6.971113 5.246591 8.249492 3.158492 43 H 7.632987 1.078180 9.842268 2.946509 8.497985 44 H 3.144891 8.518044 6.397656 8.562632 1.079303 45 H 9.067177 2.725594 11.389815 2.164989 9.503871 46 H 7.430697 4.058311 8.972869 2.149848 7.098649 47 H 10.809881 5.062282 13.266312 3.409682 10.869974 48 H 9.497611 5.903860 11.276118 3.410214 8.859919 26 27 28 29 30 26 C 0.000000 27 C 2.414917 0.000000 28 C 1.385537 2.790031 0.000000 29 C 2.789898 1.387179 2.427377 0.000000 30 C 2.415037 2.415075 1.404543 1.402834 0.000000 31 C 3.720411 3.721268 2.454571 2.453904 1.427933 32 H 6.810107 6.169423 8.083949 7.550692 8.415399 33 H 5.795355 5.018386 6.902528 6.262702 7.111075 34 H 7.126602 6.564322 8.350524 7.875330 8.688921 35 H 6.293009 4.773663 7.243173 5.964404 7.108634 36 H 7.719577 6.435727 8.791076 7.683274 8.782239 37 H 6.511337 5.583091 7.616816 6.836959 7.765739 38 H 7.034222 5.367775 7.900604 6.454846 7.654211 39 H 8.924010 7.166410 9.829797 8.259533 9.540209 40 H 11.186748 10.317548 12.436230 11.657973 12.659785 41 H 11.307560 9.615913 12.263352 10.716323 12.000711 42 H 9.230856 8.578298 10.352796 9.774196 10.607198 43 H 2.914528 4.322722 4.248627 5.320378 5.296532 44 H 9.688067 8.226368 10.408834 9.058282 10.125124 45 H 1.082569 3.403348 2.127634 3.872334 3.388163 46 H 3.394172 1.081432 3.871451 2.141848 3.395581 47 H 2.144423 3.872762 1.082735 3.408998 2.159654 48 H 3.872778 2.146287 3.409187 1.082881 2.157883 31 32 33 34 35 31 C 0.000000 32 H 9.816806 0.000000 33 H 8.429270 3.259643 0.000000 34 H 10.050762 2.639492 1.772001 0.000000 35 H 8.352581 3.059069 4.295073 4.783265 0.000000 36 H 10.066524 2.490032 4.736991 4.558104 1.773198 37 H 9.077131 2.464884 4.861980 4.901971 1.771008 38 H 8.825509 4.056328 2.616431 3.478669 3.520419 39 H 10.699172 4.332901 4.559318 4.598159 3.580210 40 H 14.023643 4.507143 6.171050 4.679027 6.447845 41 H 13.159354 5.811275 6.624670 6.132266 5.566976 42 H 11.880433 4.963155 3.581546 2.551351 6.895409 43 H 6.628946 5.140280 4.701932 5.418649 5.968199 44 H 11.108545 7.042074 4.769601 5.203862 7.219592 45 H 4.580242 6.832409 5.985230 7.134744 6.748112 46 H 4.593061 5.622323 4.541124 6.073584 3.930059 47 H 2.678499 8.952518 7.783356 9.181163 8.256582 48 H 2.677597 8.084814 6.754658 8.402594 6.182992 36 37 38 39 40 36 H 0.000000 37 H 1.768155 0.000000 38 H 4.029406 4.842496 0.000000 39 H 3.206915 4.741755 2.453272 0.000000 40 H 4.939794 6.140598 6.102259 4.947676 0.000000 41 H 4.540542 6.302665 4.807042 2.486036 4.298570 42 H 6.478319 7.228596 4.539908 5.392435 4.783046 43 H 6.825807 5.589474 6.717002 8.407544 9.357222 44 H 7.392986 8.424322 3.724170 4.799305 7.299767 45 H 8.014830 6.714055 7.547163 9.411053 11.205993 46 H 5.626802 4.990848 4.466563 6.161940 9.584617 47 H 9.767065 8.521975 8.925947 10.881054 13.326276 48 H 7.939867 7.256099 6.546156 8.247270 12.013697 41 42 43 44 45 41 H 0.000000 42 H 6.297960 0.000000 43 H 10.519775 7.627179 0.000000 44 H 5.995532 4.172355 9.315995 0.000000 45 H 11.725957 9.260816 2.252597 10.148166 0.000000 46 H 8.611634 8.042593 4.803126 7.488126 4.298697 47 H 13.306985 11.155982 4.691699 11.329586 2.447151 48 H 10.678274 10.186848 6.340230 9.038541 4.955194 46 47 48 46 H 0.000000 47 H 4.954183 0.000000 48 H 2.469736 4.304827 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): 0.2702214 0.0615949 0.0586290 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 3072.9432218655 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 : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.02D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.01D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-127815.chk" B after Tr= 0.000023 -0.000026 -0.000039 Rot= 1.000000 -0.000023 0.000003 0.000006 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= 42706587. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1906. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3569 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 727. Iteration 1 A^-1*A deviation from orthogonality is 2.47D-15 for 2275 2144. Error on total polarization charges = 0.02239 SCF Done: E(RB3LYP) = -1795.82556503 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 0.000024876 0.000012165 0.000061707 2 9 0.000010482 -0.000006125 0.000020178 3 9 0.000050254 0.000009737 0.000008783 4 8 -0.000053351 -0.000010445 0.000016457 5 7 0.000028714 -0.000016122 -0.000035309 6 7 -0.000020978 0.000017246 -0.000010729 7 7 -0.000015476 0.000014818 0.000044575 8 7 -0.000006651 0.000023522 0.000038265 9 7 0.000037933 0.000037294 -0.000024118 10 6 0.000013786 0.000020403 -0.000057291 11 6 0.000001296 -0.000007199 0.000027193 12 6 -0.000011851 -0.000019058 0.000017548 13 6 0.000015826 -0.000004126 0.000084390 14 6 -0.000005200 0.000017462 0.000010954 15 6 0.000004240 -0.000006334 -0.000079364 16 6 0.000011601 0.000016353 -0.000060229 17 6 -0.000015274 0.000001419 -0.000016534 18 6 0.000029565 0.000014797 0.000019648 19 6 0.000015362 0.000004313 -0.000005770 20 6 0.000052969 0.000021124 -0.000006689 21 6 -0.000017640 0.000002996 0.000007152 22 6 -0.000014015 -0.000031920 -0.000032527 23 6 -0.000099537 -0.000026186 0.000011849 24 6 -0.000029310 0.000000177 0.000000073 25 6 0.000007202 -0.000021032 -0.000049057 26 6 -0.000015212 -0.000004773 0.000013271 27 6 0.000007774 -0.000021815 0.000018511 28 6 0.000040603 0.000010245 -0.000006925 29 6 -0.000007595 0.000012815 -0.000027446 30 6 0.000001915 0.000017577 0.000004299 31 6 -0.000041489 -0.000058615 0.000028475 32 1 -0.000010730 0.000009988 -0.000011263 33 1 -0.000000287 0.000001511 0.000005107 34 1 0.000002639 -0.000009033 0.000003175 35 1 0.000003211 -0.000000311 -0.000011919 36 1 0.000002621 -0.000001377 -0.000000279 37 1 0.000005354 -0.000000054 -0.000001498 38 1 0.000011289 -0.000014573 0.000012365 39 1 -0.000008027 -0.000000723 -0.000009198 40 1 0.000000869 -0.000001198 0.000001928 41 1 -0.000000269 0.000002881 -0.000000945 42 1 0.000008018 -0.000009866 -0.000001932 43 1 -0.000012262 -0.000010330 0.000001874 44 1 0.000001123 0.000001177 0.000005855 45 1 0.000008105 0.000008774 -0.000013591 46 1 -0.000003918 0.000003676 -0.000004378 47 1 -0.000008184 -0.000000610 -0.000005558 48 1 -0.000000371 -0.000000646 0.000008921 ------------------------------------------------------------------- Cartesian Forces: Max 0.000099537 RMS 0.000023762 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000052308 RMS 0.000011821 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= -3.07D-07 DEPred=-3.11D-07 R= 9.88D-01 Trust test= 9.88D-01 RLast= 3.70D-03 DXMaxT set to 3.75D-01 ITU= 0 0 1 1 1 0 1 1 -1 0 Eigenvalues --- 0.00176 0.00253 0.00307 0.00625 0.00755 Eigenvalues --- 0.00874 0.00947 0.01210 0.01482 0.01544 Eigenvalues --- 0.01596 0.01650 0.01754 0.01899 0.02038 Eigenvalues --- 0.02046 0.02098 0.02116 0.02126 0.02142 Eigenvalues --- 0.02151 0.02156 0.02159 0.02164 0.02188 Eigenvalues --- 0.02194 0.02227 0.02239 0.02280 0.02284 Eigenvalues --- 0.02290 0.02362 0.02469 0.02479 0.02866 Eigenvalues --- 0.03060 0.03664 0.04659 0.04825 0.05150 Eigenvalues --- 0.05342 0.05466 0.05549 0.05640 0.05836 Eigenvalues --- 0.07067 0.07710 0.08495 0.09438 0.12988 Eigenvalues --- 0.14928 0.15852 0.15956 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16003 Eigenvalues --- 0.16016 0.16026 0.16056 0.16132 0.16896 Eigenvalues --- 0.17614 0.18539 0.19310 0.21021 0.22036 Eigenvalues --- 0.22445 0.22851 0.23290 0.23631 0.23944 Eigenvalues --- 0.24080 0.24416 0.24724 0.24938 0.24977 Eigenvalues --- 0.24996 0.25012 0.25297 0.25664 0.25950 Eigenvalues --- 0.26415 0.26977 0.27295 0.28540 0.29784 Eigenvalues --- 0.30864 0.31322 0.32504 0.32734 0.34574 Eigenvalues --- 0.34683 0.34698 0.34848 0.35038 0.35220 Eigenvalues --- 0.35389 0.35618 0.35633 0.35683 0.35710 Eigenvalues --- 0.35790 0.35800 0.35999 0.36092 0.36280 Eigenvalues --- 0.36297 0.38143 0.40809 0.40964 0.41442 Eigenvalues --- 0.42211 0.42684 0.43763 0.45024 0.45483 Eigenvalues --- 0.45722 0.46458 0.46941 0.47229 0.47514 Eigenvalues --- 0.47559 0.48118 0.48550 0.49647 0.50042 Eigenvalues --- 0.51545 0.52231 0.53418 0.54112 0.59528 Eigenvalues --- 0.61591 0.65303 1.30401 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-4.83420611D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.58768 -0.14541 -0.06503 -0.50068 -0.00946 RFO-DIIS coefs: 0.08926 0.04670 -0.01646 -0.00026 0.01366 Iteration 1 RMS(Cart)= 0.00184897 RMS(Int)= 0.00000141 Iteration 2 RMS(Cart)= 0.00000230 RMS(Int)= 0.00000008 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.32983 0.00005 0.00026 -0.00003 0.00023 3.33006 R2 3.25325 -0.00003 0.00014 -0.00014 0.00000 3.25325 R3 2.57880 0.00002 0.00008 -0.00002 0.00006 2.57885 R4 2.56483 -0.00005 -0.00038 0.00014 -0.00024 2.56458 R5 2.68217 -0.00005 -0.00012 -0.00001 -0.00013 2.68204 R6 1.84175 -0.00002 -0.00001 -0.00002 -0.00003 1.84173 R7 2.57250 -0.00002 -0.00013 0.00006 -0.00008 2.57243 R8 2.75886 0.00000 -0.00012 0.00009 -0.00003 2.75883 R9 2.54194 0.00001 0.00026 -0.00014 0.00012 2.54206 R10 2.45222 -0.00000 -0.00012 0.00007 -0.00005 2.45217 R11 2.61372 0.00003 0.00001 0.00003 0.00004 2.61376 R12 2.50173 -0.00001 0.00005 -0.00003 0.00001 2.50174 R13 2.50656 0.00001 -0.00024 0.00018 -0.00006 2.50650 R14 2.56636 0.00003 -0.00004 0.00005 0.00002 2.56638 R15 2.18649 0.00005 -0.00001 0.00004 0.00003 2.18652 R16 2.97153 -0.00002 0.00032 -0.00020 0.00011 2.97164 R17 2.93637 -0.00001 0.00007 -0.00008 -0.00000 2.93637 R18 2.91760 -0.00004 0.00037 -0.00041 -0.00004 2.91755 R19 2.90858 -0.00001 0.00010 -0.00012 -0.00002 2.90856 R20 2.85817 -0.00001 -0.00001 0.00002 0.00000 2.85817 R21 2.06201 -0.00001 -0.00008 0.00004 -0.00004 2.06197 R22 2.06020 0.00000 0.00002 -0.00002 -0.00000 2.06020 R23 2.05521 0.00000 -0.00006 0.00005 -0.00000 2.05521 R24 2.63770 -0.00004 0.00006 -0.00013 -0.00007 2.63763 R25 2.64389 0.00002 0.00009 -0.00004 0.00005 2.64395 R26 2.05826 0.00001 -0.00000 0.00001 0.00001 2.05827 R27 2.06239 -0.00000 -0.00007 0.00004 -0.00003 2.06235 R28 2.06342 0.00000 -0.00003 0.00003 -0.00001 2.06341 R29 2.61743 0.00000 -0.00011 0.00005 -0.00006 2.61738 R30 2.63261 -0.00002 -0.00008 0.00001 -0.00007 2.63254 R31 2.04320 0.00000 -0.00003 0.00003 -0.00000 2.04320 R32 2.59427 -0.00001 -0.00005 0.00002 -0.00003 2.59424 R33 2.78544 -0.00001 0.00013 -0.00009 0.00004 2.78548 R34 2.61660 0.00000 0.00014 -0.00006 0.00009 2.61668 R35 2.04419 0.00000 0.00002 -0.00001 0.00001 2.04420 R36 2.61469 0.00003 0.00004 0.00004 0.00007 2.61476 R37 2.04514 0.00000 0.00004 -0.00002 0.00002 2.04516 R38 2.03885 -0.00000 -0.00003 0.00001 -0.00002 2.03883 R39 2.03746 -0.00001 0.00001 -0.00002 -0.00001 2.03745 R40 2.65628 0.00001 0.00001 0.00002 0.00003 2.65632 R41 2.65456 -0.00001 0.00019 -0.00012 0.00006 2.65462 R42 2.03959 -0.00000 -0.00004 0.00003 -0.00001 2.03958 R43 2.61829 0.00002 -0.00006 0.00007 0.00001 2.61830 R44 2.04576 -0.00001 -0.00001 -0.00003 -0.00004 2.04572 R45 2.62139 0.00001 -0.00010 0.00006 -0.00004 2.62135 R46 2.04361 0.00000 -0.00006 0.00004 -0.00002 2.04359 R47 2.65420 -0.00001 0.00008 -0.00006 0.00003 2.65423 R48 2.04607 -0.00001 0.00002 -0.00003 -0.00001 2.04606 R49 2.65097 0.00001 0.00002 0.00000 0.00002 2.65099 R50 2.04635 -0.00001 0.00004 -0.00005 -0.00000 2.04635 R51 2.69840 -0.00001 -0.00006 0.00001 -0.00005 2.69835 A1 1.55930 -0.00001 -0.00009 0.00002 -0.00006 1.55924 A2 1.88853 -0.00001 -0.00001 -0.00009 -0.00010 1.88843 A3 2.10561 0.00001 0.00002 0.00013 0.00015 2.10576 A4 1.90582 -0.00001 0.00006 -0.00012 -0.00006 1.90576 A5 2.27174 -0.00000 -0.00009 -0.00000 -0.00009 2.27166 A6 1.96517 -0.00001 0.00008 -0.00006 0.00002 1.96518 A7 1.79804 0.00002 -0.00022 0.00027 0.00005 1.79810 A8 1.79883 -0.00001 -0.00013 0.00012 -0.00001 1.79882 A9 1.87110 0.00000 -0.00022 0.00026 0.00004 1.87114 A10 1.90186 0.00002 -0.00014 0.00026 0.00012 1.90198 A11 1.92521 -0.00001 0.00036 -0.00030 0.00006 1.92527 A12 1.92218 -0.00002 -0.00026 0.00016 -0.00009 1.92209 A13 1.90851 0.00001 0.00007 -0.00014 -0.00006 1.90845 A14 1.93396 -0.00001 0.00017 -0.00023 -0.00006 1.93390 A15 1.94994 0.00001 0.00015 -0.00010 0.00005 1.94998 A16 1.98267 -0.00000 -0.00020 0.00020 -0.00000 1.98267 A17 1.85332 -0.00001 -0.00012 -0.00006 -0.00018 1.85315 A18 1.92275 -0.00001 -0.00016 0.00008 -0.00008 1.92267 A19 1.88727 0.00000 0.00029 -0.00019 0.00011 1.88738 A20 1.86202 0.00001 0.00006 0.00005 0.00011 1.86214 A21 1.96111 -0.00002 -0.00001 -0.00009 -0.00009 1.96102 A22 1.88620 0.00000 0.00023 -0.00009 0.00014 1.88633 A23 1.87166 0.00001 -0.00019 0.00015 -0.00005 1.87161 A24 1.89720 0.00001 -0.00020 0.00013 -0.00007 1.89713 A25 1.94515 0.00000 0.00010 -0.00006 0.00004 1.94519 A26 1.90089 -0.00000 0.00009 -0.00004 0.00005 1.90093 A27 2.15105 0.00002 0.00020 -0.00014 0.00006 2.15112 A28 2.10938 -0.00002 -0.00008 0.00004 -0.00004 2.10934 A29 2.02272 -0.00000 -0.00011 0.00009 -0.00002 2.02269 A30 1.93450 0.00001 -0.00002 0.00005 0.00003 1.93453 A31 1.93257 0.00000 0.00007 -0.00005 0.00002 1.93259 A32 1.91364 -0.00000 -0.00013 0.00003 -0.00010 1.91354 A33 1.89922 -0.00000 0.00007 -0.00003 0.00004 1.89925 A34 1.89507 -0.00000 0.00005 -0.00003 0.00002 1.89509 A35 1.88783 0.00000 -0.00004 0.00003 -0.00001 1.88782 A36 1.97710 -0.00000 -0.00002 0.00001 -0.00001 1.97709 A37 2.10096 -0.00002 0.00021 -0.00016 0.00006 2.10102 A38 2.20443 0.00002 -0.00020 0.00016 -0.00005 2.20438 A39 2.08513 -0.00001 0.00008 -0.00011 -0.00002 2.08510 A40 2.03273 -0.00000 -0.00013 0.00013 0.00000 2.03273 A41 2.16533 0.00001 0.00005 -0.00003 0.00002 2.16535 A42 2.13607 0.00000 0.00006 -0.00005 0.00001 2.13609 A43 2.06484 0.00001 -0.00013 0.00015 0.00002 2.06486 A44 2.08223 -0.00001 0.00007 -0.00010 -0.00003 2.08220 A45 1.99654 -0.00000 -0.00002 0.00001 -0.00001 1.99653 A46 2.08314 -0.00001 0.00009 -0.00008 0.00000 2.08314 A47 2.20350 0.00001 -0.00007 0.00008 0.00001 2.20351 A48 2.04273 0.00001 0.00009 -0.00003 0.00006 2.04280 A49 2.11293 -0.00001 0.00007 -0.00005 0.00002 2.11295 A50 2.12753 -0.00000 -0.00016 0.00007 -0.00009 2.12744 A51 2.06364 0.00001 0.00007 -0.00002 0.00005 2.06370 A52 2.11861 -0.00000 0.00009 -0.00007 0.00002 2.11863 A53 2.10093 -0.00000 -0.00017 0.00009 -0.00008 2.10085 A54 1.92577 0.00001 0.00003 0.00000 0.00003 1.92581 A55 2.14720 -0.00001 0.00001 -0.00009 -0.00007 2.14712 A56 2.21020 0.00001 -0.00004 0.00008 0.00004 2.21025 A57 1.92662 0.00002 0.00004 0.00002 0.00007 1.92669 A58 2.10227 -0.00002 0.00002 -0.00011 -0.00010 2.10217 A59 2.25429 0.00001 -0.00006 0.00009 0.00003 2.25432 A60 2.06536 0.00002 0.00009 -0.00001 0.00008 2.06543 A61 2.08195 0.00001 0.00007 -0.00002 0.00005 2.08201 A62 2.13587 -0.00002 -0.00016 0.00003 -0.00013 2.13575 A63 2.12090 0.00002 -0.00012 0.00016 0.00003 2.12093 A64 2.09454 -0.00001 0.00004 -0.00008 -0.00004 2.09450 A65 2.06774 -0.00001 0.00009 -0.00008 0.00001 2.06775 A66 1.99629 -0.00001 0.00025 -0.00027 -0.00002 1.99627 A67 2.12704 0.00000 -0.00020 0.00017 -0.00003 2.12701 A68 2.15985 0.00000 -0.00005 0.00010 0.00005 2.15990 A69 2.11242 0.00000 -0.00004 0.00004 -0.00000 2.11241 A70 2.10112 0.00001 0.00006 0.00001 0.00007 2.10119 A71 2.06963 -0.00001 -0.00002 -0.00005 -0.00007 2.06957 A72 2.11201 0.00001 -0.00006 0.00007 0.00001 2.11201 A73 2.07924 -0.00000 -0.00006 0.00001 -0.00004 2.07919 A74 2.09194 -0.00001 0.00011 -0.00008 0.00004 2.09197 A75 2.09259 -0.00001 -0.00006 0.00002 -0.00004 2.09254 A76 2.09684 0.00000 0.00003 -0.00001 0.00002 2.09686 A77 2.09375 0.00001 0.00003 -0.00001 0.00003 2.09378 A78 2.09273 -0.00000 -0.00005 0.00001 -0.00004 2.09270 A79 2.09728 0.00000 0.00002 -0.00000 0.00002 2.09730 A80 2.09317 0.00000 0.00003 -0.00001 0.00001 2.09319 A81 2.08888 0.00000 0.00012 -0.00006 0.00007 2.08894 A82 2.09658 -0.00001 -0.00009 0.00003 -0.00006 2.09653 A83 2.09773 0.00000 -0.00003 0.00002 -0.00001 2.09772 A84 3.14108 0.00002 -0.00046 0.00075 0.00029 3.14137 A85 3.14164 -0.00004 0.00008 -0.00118 -0.00110 3.14054 D1 0.00922 -0.00001 0.00001 -0.00019 -0.00018 0.00904 D2 3.11304 -0.00001 -0.00023 0.00009 -0.00015 3.11290 D3 -0.00603 0.00001 -0.00013 0.00037 0.00024 -0.00579 D4 3.13228 0.00000 0.00027 0.00001 0.00028 3.13256 D5 -2.77844 0.00001 -0.00097 0.00007 -0.00090 -2.77934 D6 -0.69847 0.00001 -0.00148 0.00055 -0.00092 -0.69940 D7 1.42823 0.00000 -0.00113 0.00025 -0.00088 1.42735 D8 -3.14111 -0.00001 0.00075 -0.00017 0.00059 -3.14052 D9 -0.00341 -0.00001 -0.00025 0.00019 -0.00006 -0.00347 D10 -1.00595 0.00000 0.00067 0.00014 0.00081 -1.00514 D11 1.08723 0.00000 0.00057 0.00019 0.00075 1.08798 D12 3.13402 0.00000 0.00069 0.00017 0.00086 3.13488 D13 2.14046 0.00000 0.00191 -0.00029 0.00161 2.14207 D14 -2.04955 0.00000 0.00180 -0.00025 0.00156 -2.04799 D15 -0.00275 0.00000 0.00192 -0.00026 0.00166 -0.00109 D16 -0.00008 -0.00000 0.00029 -0.00034 -0.00005 -0.00013 D17 -3.13680 0.00000 0.00022 -0.00021 0.00002 -3.13679 D18 3.13712 -0.00000 -0.00083 0.00005 -0.00078 3.13634 D19 0.00040 0.00000 -0.00090 0.00019 -0.00071 -0.00031 D20 -0.00970 0.00001 0.00011 -0.00005 0.00007 -0.00963 D21 -3.11085 0.00000 0.00036 -0.00034 0.00003 -3.11083 D22 0.00499 0.00000 -0.00022 0.00035 0.00013 0.00512 D23 -3.13414 -0.00000 -0.00019 0.00014 -0.00005 -3.13419 D24 0.00591 0.00001 0.00013 0.00002 0.00015 0.00607 D25 -3.13857 -0.00000 0.00023 -0.00021 0.00003 -3.13854 D26 0.00345 0.00001 -0.00020 0.00033 0.00013 0.00358 D27 3.13995 0.00001 -0.00013 0.00019 0.00006 3.14002 D28 -0.00600 -0.00001 0.00004 -0.00022 -0.00018 -0.00618 D29 3.13854 0.00000 -0.00007 0.00001 -0.00005 3.13849 D30 -0.92275 0.00001 0.00005 0.00010 0.00015 -0.92261 D31 1.26555 0.00001 -0.00021 0.00028 0.00007 1.26562 D32 -2.97662 0.00001 -0.00031 0.00041 0.00010 -2.97652 D33 -2.98959 -0.00000 0.00048 -0.00045 0.00003 -2.98956 D34 -0.80129 -0.00001 0.00023 -0.00027 -0.00004 -0.80133 D35 1.23973 -0.00000 0.00012 -0.00013 -0.00001 1.23972 D36 1.16450 0.00001 0.00039 -0.00018 0.00021 1.16471 D37 -2.93039 0.00000 0.00014 -0.00000 0.00014 -2.93025 D38 -0.88937 0.00000 0.00003 0.00013 0.00016 -0.88921 D39 1.14140 -0.00001 0.00092 -0.00048 0.00043 1.14183 D40 -0.94539 -0.00000 0.00077 -0.00040 0.00037 -0.94501 D41 -3.04053 -0.00000 0.00073 -0.00040 0.00033 -3.04020 D42 -3.09394 -0.00000 0.00042 0.00008 0.00050 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-0.00000 -0.00010 0.00006 -0.00004 0.00145 D80 -3.13962 -0.00000 -0.00004 0.00001 -0.00003 -3.13965 D81 -0.00108 -0.00000 0.00010 -0.00014 -0.00005 -0.00113 D82 -3.14022 0.00000 0.00009 -0.00006 0.00002 -3.14020 D83 3.13130 -0.00000 0.00010 -0.00016 -0.00005 3.13125 D84 -0.00784 -0.00000 0.00010 -0.00008 0.00002 -0.00783 D85 0.00210 -0.00001 0.00022 -0.00049 -0.00027 0.00184 D86 -3.13585 -0.00000 -0.00022 -0.00009 -0.00030 -3.13615 D87 3.14105 -0.00001 0.00019 -0.00026 -0.00007 3.14097 D88 0.00309 0.00000 -0.00024 0.00014 -0.00011 0.00299 D89 -3.03715 -0.00001 -0.00226 -0.00040 -0.00266 -3.03982 D90 0.10561 -0.00001 -0.00231 -0.00046 -0.00277 0.10284 D91 0.10721 -0.00002 -0.00223 -0.00064 -0.00287 0.10434 D92 -3.03321 -0.00002 -0.00228 -0.00069 -0.00297 -3.03618 D93 -3.14141 -0.00000 -0.00004 -0.00001 -0.00005 -3.14147 D94 0.00057 0.00000 -0.00002 0.00004 0.00002 0.00059 D95 -0.00031 -0.00000 -0.00010 0.00003 -0.00007 -0.00037 D96 -3.14152 0.00000 -0.00008 0.00009 0.00001 -3.14150 D97 3.14123 0.00000 0.00004 0.00006 0.00010 3.14133 D98 -0.00075 0.00000 0.00002 0.00000 0.00002 -0.00073 D99 -0.00279 0.00000 0.00005 -0.00002 0.00003 -0.00276 D100 3.13842 -0.00000 0.00003 -0.00008 -0.00005 3.13837 D101 -3.13621 -0.00000 -0.00014 -0.00005 -0.00018 -3.13640 D102 0.01206 -0.00000 -0.00024 -0.00009 -0.00034 0.01172 D103 0.00423 -0.00000 -0.00009 0.00001 -0.00008 0.00415 D104 -3.13069 -0.00000 -0.00019 -0.00004 -0.00023 -3.13092 D105 3.13720 0.00000 0.00010 0.00005 0.00015 3.13735 D106 -0.00302 0.00000 0.00004 0.00009 0.00013 -0.00289 D107 -0.00326 0.00000 0.00006 -0.00001 0.00005 -0.00321 D108 3.13971 0.00000 -0.00000 0.00003 0.00003 3.13973 D109 -0.00235 -0.00000 0.00008 -0.00004 0.00004 -0.00231 D110 -3.14046 0.00000 -0.00001 -0.00000 -0.00002 -3.14047 D111 3.13269 0.00000 0.00018 0.00001 0.00019 3.13288 D112 -0.00543 0.00000 0.00009 0.00004 0.00014 -0.00529 D113 0.00043 0.00000 -0.00002 0.00003 0.00002 0.00044 D114 -3.13994 -0.00000 -0.00000 -0.00002 -0.00002 -3.13996 D115 3.14064 0.00000 0.00005 -0.00000 0.00004 3.14068 D116 0.00027 -0.00000 0.00006 -0.00006 0.00000 0.00027 D117 -0.00058 0.00000 -0.00004 0.00007 0.00003 -0.00054 D118 3.14145 0.00000 -0.00007 0.00010 0.00003 3.14148 D119 3.13754 0.00000 0.00005 0.00003 0.00009 3.13763 D120 -0.00362 0.00000 0.00003 0.00006 0.00008 -0.00353 D121 0.00153 -0.00000 0.00000 -0.00006 -0.00006 0.00147 D122 -3.14050 -0.00000 0.00003 -0.00009 -0.00006 -3.14056 D123 -3.14129 -0.00000 -0.00001 -0.00001 -0.00002 -3.14131 D124 -0.00013 -0.00000 0.00002 -0.00004 -0.00002 -0.00015 Item Value Threshold Converged? Maximum Force 0.000052 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.012008 0.001800 NO RMS Displacement 0.001849 0.001200 NO Predicted change in Energy=-2.089196D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751075 -1.695879 2.557119 2 9 0 -3.579762 -1.143809 1.751716 3 9 0 -7.060159 -1.209078 -1.394442 4 8 0 -0.920659 0.298443 -1.306509 5 7 0 -2.143946 2.083011 0.704507 6 7 0 1.562360 -1.011298 0.218372 7 7 0 -1.832061 2.806458 -0.405631 8 7 0 -3.455065 3.839742 0.768822 9 7 0 8.716994 0.913278 -1.614490 10 6 0 -1.589336 -0.201460 -0.158769 11 6 0 -0.887681 -1.551941 0.237106 12 6 0 -1.452735 0.830343 0.995006 13 6 0 -3.075141 -0.471899 -0.479522 14 6 0 -0.811289 -2.524613 -0.953289 15 6 0 0.483827 -1.365643 0.846903 16 6 0 -3.992249 -0.927239 0.469033 17 6 0 -3.577195 -0.278385 -1.771043 18 6 0 2.669172 -0.964875 1.046562 19 6 0 -5.326434 -1.182229 0.198275 20 6 0 -4.909838 -0.519530 -2.097522 21 6 0 -3.112944 2.717899 1.388269 22 6 0 2.414932 -1.304320 2.352225 23 6 0 -5.757553 -0.967670 -1.099978 24 6 0 3.974271 -0.569466 0.487020 25 6 0 -2.647723 3.845938 -0.323200 26 6 0 5.149956 -0.622764 1.255661 27 6 0 4.063077 -0.125558 -0.842802 28 6 0 6.370543 -0.242841 0.721286 29 6 0 5.279649 0.256332 -1.388992 30 6 0 6.444473 0.201234 -0.609170 31 6 0 7.699813 0.594081 -1.164789 32 1 0 -1.513935 -2.005666 1.006874 33 1 0 -0.395616 1.053256 1.141177 34 1 0 -1.863411 0.443827 1.924928 35 1 0 -0.176747 -2.122649 -1.742032 36 1 0 -1.805260 -2.712858 -1.362718 37 1 0 -0.393413 -3.477550 -0.622297 38 1 0 -1.099896 1.254244 -1.371027 39 1 0 -2.897539 0.062947 -2.539539 40 1 0 -5.995931 -1.532843 0.972233 41 1 0 -5.280740 -0.365552 -3.102507 42 1 0 -3.526082 2.339891 2.310469 43 1 0 3.092640 -1.343786 3.189848 44 1 0 -2.654578 4.625491 -1.069614 45 1 0 5.118812 -0.969369 2.280749 46 1 0 3.165421 -0.082014 -1.444294 47 1 0 7.267345 -0.290646 1.326068 48 1 0 5.332160 0.597830 -2.415272 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439550 0.000000 3 F 8.767393 4.692092 0.000000 4 O 4.658287 4.301588 6.322485 0.000000 5 N 5.108163 3.683827 6.277944 2.953862 0.000000 6 N 2.568379 5.367507 8.774287 3.194694 4.852606 7 N 5.976748 4.828375 6.665979 2.816447 1.361269 8 N 7.178630 5.081084 6.570159 4.824004 2.193006 9 N 9.363006 12.914068 15.920784 9.662154 11.167186 10 C 3.884180 2.915436 5.698428 1.419275 2.504326 11 C 2.844064 3.115753 6.393667 2.409929 3.874215 12 C 3.698482 2.999022 6.427434 2.421363 1.459911 13 C 5.035797 2.384225 4.154621 2.432926 2.965910 14 C 3.930743 4.109515 6.401064 2.847168 5.074885 15 C 1.762191 4.169012 7.871459 3.062506 4.338051 16 C 5.239279 1.364670 3.600561 3.753600 3.540237 17 C 6.283008 3.627505 3.624784 2.757844 3.709278 18 C 2.548577 6.291139 10.033843 4.474349 5.707251 19 C 6.539426 2.337844 2.354415 4.885450 4.587624 20 C 7.422628 4.120128 2.365096 4.148292 4.719613 21 C 5.981496 3.906763 6.224559 4.233405 1.345203 22 C 1.721546 6.026835 10.189402 5.203974 5.913743 23 C 7.501126 3.592486 1.357117 5.004123 5.061717 24 C 3.992882 7.680673 11.211942 5.284917 6.671995 25 C 7.110542 5.483753 6.794876 4.066247 2.101876 26 C 4.711213 8.759312 12.508146 6.653248 7.799103 27 C 4.999474 8.135193 11.189491 5.023189 6.767502 28 C 6.087694 10.044008 13.630615 7.587263 8.826460 29 C 6.315925 9.503347 12.426517 6.200999 7.926491 30 C 6.785220 10.385963 13.600762 7.398709 8.889757 31 C 8.208622 11.779434 14.871479 8.626704 10.129697 32 H 2.762154 2.359074 6.096021 3.318529 4.147966 33 H 3.298111 3.916457 7.480885 2.614686 2.075508 34 H 3.437083 2.344451 6.384082 3.369289 2.062778 35 H 4.418787 4.974426 6.952467 2.569974 5.248142 36 H 4.788969 3.912860 5.465923 3.139046 5.233401 37 H 3.820065 4.608156 7.084325 3.873533 5.978680 38 H 5.249729 4.653162 6.449282 0.974600 2.466726 39 H 6.510129 4.509608 4.500745 2.341768 3.895176 40 H 6.932571 2.568426 2.615063 5.857019 5.289978 41 H 8.377584 5.202161 2.606790 4.762016 5.507113 42 H 5.885775 3.528633 6.229867 4.902884 2.134338 43 H 2.450967 6.828555 11.140609 6.246656 6.733624 44 H 8.044338 6.488504 7.318255 4.667541 3.142046 45 H 4.436364 8.716392 12.723671 7.137995 8.034252 46 H 4.944182 7.539190 10.287625 4.106066 6.123239 47 H 6.778786 10.888930 14.612394 8.620957 9.725892 48 H 7.139476 9.990969 12.564895 6.357416 8.235954 6 7 8 9 10 6 N 0.000000 7 N 5.146526 0.000000 8 N 7.000725 2.254143 0.000000 9 N 7.632310 10.785547 12.743759 0.000000 10 C 3.275860 3.027776 4.546723 10.468152 0.000000 11 C 2.509053 4.505619 5.995367 10.087392 1.572525 12 C 3.617402 2.451673 3.621736 10.499511 1.553858 13 C 4.720639 3.506898 4.504771 11.927335 1.543904 14 C 3.049118 5.455475 7.103536 10.151081 2.575588 15 C 1.297630 4.933416 6.528170 8.890273 2.581608 16 C 5.560898 4.401356 4.806511 13.009744 2.587447 17 C 5.559672 3.798170 4.839917 12.352798 2.560650 18 C 1.383143 6.049207 7.788951 6.869120 4.491159 19 C 6.890944 5.337131 5.389596 14.314158 3.880115 20 C 6.891629 4.837086 5.416229 13.710463 3.858194 21 C 6.093771 2.206033 1.326384 12.337773 3.638319 22 C 2.316477 6.522362 7.964007 7.769720 4.853406 23 C 7.437815 5.489594 5.648458 14.605314 4.341312 24 C 2.466719 6.775483 8.643817 5.395210 5.613038 25 C 6.450647 1.323865 1.358069 11.807824 4.186723 26 C 3.754700 7.954119 9.705533 4.829177 6.898998 27 C 2.857309 6.598522 8.651208 4.830488 5.694158 28 C 4.895106 8.823314 10.640128 3.506892 8.008488 29 C 4.243671 7.618829 9.684639 3.506817 6.993281 30 C 5.098047 8.679265 10.636657 2.584961 8.056495 31 C 6.492973 9.814660 11.777286 1.157054 9.377273 32 H 3.327776 5.025227 6.163883 10.957357 2.149317 33 H 2.991258 2.744031 4.154923 9.521184 2.165442 34 H 4.094585 3.318812 3.924562 11.166594 2.198478 35 H 2.846537 5.368624 7.252714 9.398496 2.862358 36 H 4.090968 5.601748 7.085329 11.132389 2.793427 37 H 3.257940 6.450225 8.053055 10.161857 3.518217 38 H 3.840115 1.969117 4.100070 9.825826 1.956578 39 H 5.352642 3.635334 5.051759 11.682300 2.729354 40 H 7.613678 6.169754 5.946600 15.137530 4.740235 41 H 7.633691 5.406308 6.000398 14.134572 4.724297 42 H 6.442017 3.234902 2.152039 12.935742 4.038142 43 H 3.358864 7.375952 8.694986 7.733651 5.868478 44 H 7.156456 2.103875 2.153608 11.974559 5.026314 45 H 4.111387 8.353929 9.946097 5.627091 7.179148 46 H 2.489544 5.864888 8.006802 5.642653 4.926921 47 H 5.856038 9.766781 11.503943 3.492535 8.980729 48 H 4.872039 7.761621 9.892612 3.492543 7.323782 11 12 13 14 15 11 C 0.000000 12 C 2.563001 0.000000 13 C 2.542642 2.549956 0.000000 14 C 1.539144 3.932306 3.092428 0.000000 15 C 1.512480 2.931648 3.901851 2.502244 0.000000 16 C 3.175278 3.132870 1.395771 3.833159 4.513341 17 C 3.589998 3.659731 1.399117 3.655748 4.952541 18 C 3.694735 4.496174 5.963983 4.306483 2.230742 19 C 4.454293 4.437429 2.456073 4.849188 5.849230 20 C 4.763833 4.830885 2.446692 4.704012 6.202997 21 C 4.950606 2.544370 3.696605 6.185825 5.468560 22 C 3.929669 4.621436 6.233187 4.777451 2.449269 23 C 5.083780 5.114027 2.797514 5.187593 6.550081 24 C 4.966517 5.627602 7.116034 5.366440 3.598140 25 C 5.705154 3.501354 4.341756 6.659836 6.191633 26 C 6.193052 6.765722 8.407488 6.635732 4.742543 27 C 5.264103 5.891983 7.155843 5.433886 4.147764 28 C 7.391210 7.901286 9.524461 7.719417 5.994154 29 C 6.629480 7.165049 8.435638 6.709920 5.534432 30 C 7.586191 8.083010 9.544264 7.758527 6.332815 31 C 8.961907 9.406894 10.849219 9.066964 7.743247 32 H 1.091148 2.836694 2.645596 2.145985 2.103871 33 H 2.801165 1.090209 3.483191 4.166619 2.590577 34 H 2.789960 1.087568 2.843981 4.266465 3.153703 35 H 2.179018 4.223704 3.566454 1.089190 2.777048 36 H 2.179247 4.270528 2.722963 1.091351 3.455045 37 H 2.165836 4.721840 4.030631 1.091909 2.718134 38 H 3.241265 2.429465 2.770550 3.812815 3.780370 39 H 3.789083 3.894787 2.135714 3.682947 4.994246 40 H 5.160910 5.121113 3.429899 5.618875 6.483127 41 H 5.644421 5.733533 3.428705 5.408943 7.058913 42 H 5.138711 2.882351 3.986674 6.456439 5.652643 43 H 4.960339 5.495871 7.229522 5.813827 3.506532 44 H 6.556684 4.484443 5.148638 7.384797 7.029673 45 H 6.371328 6.933781 8.660684 6.931369 4.867856 46 H 4.627680 5.301881 6.326722 4.692718 3.753429 47 H 8.323530 8.798068 10.500478 8.686219 6.884862 48 H 7.095283 7.597293 8.693340 7.044786 6.164685 16 17 18 19 20 16 C 0.000000 17 C 2.368801 0.000000 18 C 6.686515 6.886745 0.000000 19 C 1.385055 2.784777 8.043416 0.000000 20 C 2.755975 1.393082 8.217358 2.425574 0.000000 21 C 3.860726 4.378870 6.863851 4.639679 5.085323 22 C 6.688840 7.345710 1.372813 8.036364 8.606300 23 C 2.362145 2.383150 8.695823 1.384688 1.383671 24 C 7.974570 7.887218 1.474015 9.325340 9.252553 25 C 5.021812 4.468804 7.299968 5.721005 5.227111 26 C 9.181036 9.243522 2.512977 10.544469 10.604430 27 C 8.200725 7.697970 2.493416 9.505962 9.068778 28 C 10.388431 10.255264 3.785140 11.746287 11.630529 29 C 9.530016 8.881192 3.773309 10.820253 10.243516 30 C 10.552779 10.100188 4.284175 11.879402 11.474104 31 C 11.903281 11.326943 5.712072 13.217274 12.693045 32 H 2.755780 3.867475 4.310824 3.983344 4.835083 33 H 4.160518 4.514060 3.670794 5.495400 5.774169 34 H 2.920857 4.137493 4.827035 4.197370 5.137011 35 H 4.569012 3.868487 4.149210 5.582872 5.009842 36 H 3.365512 3.038608 5.374069 4.144658 3.871566 37 H 4.543865 4.657331 4.298611 5.502411 5.596808 38 H 4.063298 2.940403 4.997509 5.124718 4.264941 39 H 3.351174 1.081216 6.701105 3.865957 2.141029 40 H 2.152837 3.866460 8.684015 1.081743 3.410250 41 H 3.838175 2.163899 8.987494 3.400619 1.082253 42 H 3.779198 4.849404 7.134431 4.484190 5.433365 43 H 7.600789 8.380465 2.217335 8.936241 9.626802 44 H 5.915201 5.038971 8.004542 6.517359 5.710869 45 H 9.289538 9.618471 2.742986 10.652941 10.951959 46 H 7.457041 6.753383 2.688879 8.718951 8.113441 47 H 11.310094 11.278133 4.655739 12.675571 12.651369 48 H 9.878748 8.975488 4.638733 11.117773 10.307666 21 22 23 24 25 21 C 0.000000 22 C 6.903975 0.000000 23 C 5.173853 8.878094 0.000000 24 C 7.864327 2.539791 9.868411 0.000000 25 C 2.101911 7.701528 5.783187 8.000191 0.000000 26 C 8.913649 3.024455 11.164307 1.405662 9.125015 27 C 8.034812 3.783393 9.860024 1.404766 7.815216 28 C 9.957277 4.408351 12.285483 2.429750 9.956816 29 C 9.176498 4.963763 11.108625 2.430098 8.767235 30 C 10.083035 5.222428 12.267709 2.810251 9.799677 31 C 11.311252 6.625955 13.547840 4.238157 10.879078 32 H 5.001436 4.211633 4.850212 5.696782 6.107032 33 H 3.196242 3.863157 6.152828 4.707129 3.874979 34 H 2.649668 4.641424 5.129008 6.096956 4.152540 35 H 6.469230 4.914203 5.735121 4.961047 6.613836 36 H 6.226643 5.796102 4.328433 6.435732 6.693889 37 H 7.058457 4.632225 5.941521 5.363227 7.668432 38 H 3.715960 5.723886 5.167605 5.703107 3.195400 39 H 4.745824 7.349906 3.363657 7.535369 4.391535 40 H 5.153010 8.526384 2.161089 10.028383 6.466833 41 H 5.862941 9.479385 2.144765 9.928822 5.691570 42 H 1.078900 6.969768 5.248864 8.248916 3.158466 43 H 7.632316 1.078173 9.842255 2.946544 8.498618 44 H 3.144868 8.518895 6.396314 8.564597 1.079297 45 H 9.063899 2.725485 11.389672 2.165031 9.501936 46 H 7.435105 4.058426 8.973428 2.149842 7.104808 47 H 10.807664 5.062257 13.266199 3.409704 10.869222 48 H 9.501652 5.904017 11.276637 3.410240 8.865974 26 27 28 29 30 26 C 0.000000 27 C 2.414967 0.000000 28 C 1.385543 2.790076 0.000000 29 C 2.789950 1.387159 2.427446 0.000000 30 C 2.415024 2.415041 1.404557 1.402845 0.000000 31 C 3.720357 3.721209 2.454522 2.453881 1.427907 32 H 6.810415 6.169212 8.084188 7.550470 8.415359 33 H 5.794439 5.020530 6.901962 6.264621 7.111714 34 H 7.125507 6.565652 8.349746 7.876581 8.689156 35 H 6.293614 4.772116 7.243522 5.962922 7.108049 36 H 7.720067 6.434425 8.791349 7.681974 8.781678 37 H 6.511949 5.580751 7.617064 6.834715 7.764684 38 H 7.034437 5.370212 7.901044 6.457147 7.655506 39 H 8.923896 7.166912 9.829742 8.259998 9.540369 40 H 11.186572 10.317871 12.436107 11.658269 12.659839 41 H 11.307484 9.616173 12.263312 10.716561 12.000775 42 H 9.228412 8.580029 10.350806 9.775895 10.607078 43 H 2.914361 4.322973 4.248591 5.320635 5.296641 44 H 9.688232 8.231087 10.409648 9.063305 10.128118 45 H 1.082548 3.403404 2.127580 3.872365 3.388114 46 H 3.394193 1.081423 3.871487 2.141844 3.395563 47 H 2.144433 3.872801 1.082729 3.409058 2.159678 48 H 3.872827 2.146281 3.409246 1.082879 2.157900 31 32 33 34 35 31 C 0.000000 32 H 9.816718 0.000000 33 H 8.429964 3.259705 0.000000 34 H 10.051078 2.639123 1.772030 0.000000 35 H 8.351887 3.059124 4.295016 4.783118 0.000000 36 H 10.065855 2.489972 4.737109 4.558142 1.773213 37 H 9.075945 2.464997 4.861898 4.901677 1.771019 38 H 8.826847 4.056212 2.616787 3.478944 3.520405 39 H 10.699341 4.332502 4.559386 4.598474 3.579883 40 H 14.023697 4.507000 6.170898 4.678951 6.448102 41 H 13.159422 5.810835 6.624674 6.132563 5.566779 42 H 11.880487 4.963060 3.580850 2.551113 6.896018 43 H 6.629045 5.140427 4.702211 5.418304 5.968161 44 H 11.111918 7.041669 4.769839 5.203801 7.220054 45 H 4.580139 6.833008 5.983189 7.132682 6.749500 46 H 4.593031 5.621835 4.544720 6.075961 3.927203 47 H 2.678459 8.952879 7.782109 9.179803 8.257358 48 H 2.677592 8.084447 6.757452 8.404599 6.180802 36 37 38 39 40 36 H 0.000000 37 H 1.768131 0.000000 38 H 4.029331 4.842478 0.000000 39 H 3.206724 4.741475 2.452780 0.000000 40 H 4.940259 6.141060 6.101630 4.947639 0.000000 41 H 4.540448 6.302533 4.806372 2.485999 4.298555 42 H 6.479491 7.228925 4.540751 5.394638 4.784256 43 H 6.825660 5.589093 6.717790 8.407557 9.357119 44 H 7.393146 8.424502 3.724673 4.799637 7.297867 45 H 8.016070 6.715897 7.546671 9.410777 11.205678 46 H 5.624559 4.987048 4.470333 6.162796 9.585138 47 H 9.767745 8.522893 8.925902 10.880846 13.326018 48 H 7.937965 7.252977 6.549250 8.247999 12.014184 41 42 43 44 45 41 H 0.000000 42 H 6.300679 0.000000 43 H 10.519703 7.625632 0.000000 44 H 5.994989 4.172343 9.316962 0.000000 45 H 11.725813 9.256688 2.252115 10.146574 0.000000 46 H 8.612066 8.046121 4.803398 7.494889 4.298729 47 H 13.306852 11.152884 4.691582 11.329265 2.447095 48 H 10.678672 10.189988 6.340559 9.045487 4.955223 46 47 48 46 H 0.000000 47 H 4.954212 0.000000 48 H 2.469766 4.304875 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): 0.2702176 0.0615867 0.0586306 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 3072.9230311857 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 : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.02D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.01D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-127815.chk" B after Tr= -0.000067 0.000014 0.000038 Rot= 1.000000 -0.000045 -0.000002 0.000010 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42683952. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1887. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2991 322. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1887. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 1292 575. Error on total polarization charges = 0.02239 SCF Done: E(RB3LYP) = -1795.82556521 A.U. after 10 cycles NFock= 10 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 0.000023890 0.000000989 0.000011513 2 9 0.000001958 -0.000007053 0.000010021 3 9 -0.000020739 -0.000000437 -0.000004286 4 8 -0.000040313 0.000000763 0.000005828 5 7 -0.000016693 0.000044584 0.000010417 6 7 -0.000004738 0.000015767 -0.000003674 7 7 -0.000005830 0.000017772 0.000018744 8 7 -0.000027244 0.000015234 0.000007729 9 7 0.000022199 -0.000013246 -0.000013797 10 6 0.000005269 -0.000031183 -0.000006431 11 6 -0.000000236 0.000031418 0.000010771 12 6 -0.000010372 -0.000024361 -0.000017872 13 6 0.000016478 0.000001215 0.000033373 14 6 -0.000003684 0.000015019 0.000022010 15 6 -0.000011126 -0.000003677 -0.000039686 16 6 0.000028600 0.000008816 -0.000033027 17 6 0.000006466 0.000003897 0.000002566 18 6 0.000043486 0.000013870 0.000005084 19 6 -0.000040495 0.000002372 -0.000033610 20 6 0.000004067 0.000006437 -0.000010020 21 6 0.000032093 -0.000033950 0.000011663 22 6 -0.000026676 -0.000017401 -0.000014984 23 6 0.000019356 -0.000011601 0.000045998 24 6 -0.000031564 -0.000009558 -0.000012315 25 6 0.000034036 -0.000023442 -0.000037322 26 6 -0.000016782 0.000007699 -0.000004379 27 6 -0.000002139 -0.000024467 0.000051111 28 6 0.000013487 0.000005781 -0.000028302 29 6 0.000008460 0.000006434 -0.000017246 30 6 0.000015300 -0.000019296 0.000012811 31 6 -0.000022575 0.000037755 0.000009251 32 1 -0.000004150 -0.000009480 -0.000000268 33 1 0.000000092 0.000011998 0.000009176 34 1 0.000007022 -0.000009896 0.000001525 35 1 0.000000240 -0.000001429 -0.000006978 36 1 -0.000007177 0.000000595 -0.000005634 37 1 0.000006944 -0.000005970 -0.000007803 38 1 0.000011909 -0.000000927 0.000010853 39 1 -0.000006592 0.000000257 -0.000007474 40 1 0.000006309 -0.000000845 0.000003007 41 1 0.000006128 0.000004023 0.000004020 42 1 0.000002597 -0.000008946 0.000006324 43 1 -0.000007983 -0.000006766 0.000001951 44 1 -0.000002323 0.000005067 0.000005325 45 1 0.000003974 0.000003827 -0.000000204 46 1 -0.000006670 0.000005130 -0.000008552 47 1 -0.000005438 -0.000001123 -0.000005223 48 1 0.000001178 -0.000001665 0.000008015 ------------------------------------------------------------------- Cartesian Forces: Max 0.000051111 RMS 0.000017172 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000037667 RMS 0.000009880 Search for a local minimum. Step number 11 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 DE= -1.72D-07 DEPred=-2.09D-07 R= 8.24D-01 Trust test= 8.24D-01 RLast= 7.18D-03 DXMaxT set to 3.75D-01 ITU= 0 0 0 1 1 1 0 1 1 -1 0 Eigenvalues --- 0.00128 0.00251 0.00308 0.00619 0.00724 Eigenvalues --- 0.00854 0.00894 0.01219 0.01484 0.01520 Eigenvalues --- 0.01622 0.01661 0.01757 0.01926 0.02037 Eigenvalues --- 0.02050 0.02110 0.02116 0.02140 0.02146 Eigenvalues --- 0.02153 0.02156 0.02162 0.02186 0.02193 Eigenvalues --- 0.02226 0.02238 0.02280 0.02284 0.02289 Eigenvalues --- 0.02355 0.02380 0.02472 0.02496 0.02910 Eigenvalues --- 0.03627 0.04002 0.04737 0.04892 0.05109 Eigenvalues --- 0.05386 0.05489 0.05570 0.05646 0.05953 Eigenvalues --- 0.07098 0.07745 0.08493 0.09481 0.13136 Eigenvalues --- 0.15147 0.15746 0.15965 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16002 0.16008 Eigenvalues --- 0.16017 0.16027 0.16084 0.16153 0.16901 Eigenvalues --- 0.17662 0.18735 0.19325 0.21059 0.22022 Eigenvalues --- 0.22456 0.22813 0.23497 0.23650 0.23953 Eigenvalues --- 0.24174 0.24408 0.24724 0.24929 0.24988 Eigenvalues --- 0.24997 0.25053 0.25274 0.25695 0.25957 Eigenvalues --- 0.26740 0.27016 0.27718 0.28585 0.29964 Eigenvalues --- 0.30808 0.31245 0.32326 0.33123 0.34572 Eigenvalues --- 0.34689 0.34747 0.34852 0.35030 0.35247 Eigenvalues --- 0.35448 0.35632 0.35641 0.35655 0.35733 Eigenvalues --- 0.35789 0.35815 0.35995 0.36107 0.36272 Eigenvalues --- 0.36351 0.38261 0.40857 0.41037 0.41440 Eigenvalues --- 0.42164 0.42686 0.43931 0.45029 0.45600 Eigenvalues --- 0.45778 0.46456 0.46996 0.47278 0.47489 Eigenvalues --- 0.47565 0.48143 0.48560 0.49736 0.50747 Eigenvalues --- 0.51192 0.52890 0.53390 0.54227 0.60834 Eigenvalues --- 0.62805 0.65345 1.29998 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-2.47217074D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.17615 0.41141 -0.33272 -0.24257 -0.18034 RFO-DIIS coefs: 0.08443 0.08725 0.02057 -0.02378 -0.00041 Iteration 1 RMS(Cart)= 0.00092621 RMS(Int)= 0.00000039 Iteration 2 RMS(Cart)= 0.00000066 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33006 0.00001 0.00030 -0.00016 0.00014 3.33020 R2 3.25325 -0.00003 0.00003 -0.00008 -0.00004 3.25321 R3 2.57885 0.00001 0.00009 -0.00004 0.00004 2.57890 R4 2.56458 0.00002 -0.00031 0.00021 -0.00010 2.56448 R5 2.68204 -0.00003 -0.00016 0.00007 -0.00010 2.68195 R6 1.84173 -0.00000 -0.00004 0.00002 -0.00002 1.84171 R7 2.57243 -0.00000 -0.00016 0.00012 -0.00004 2.57238 R8 2.75883 0.00001 -0.00009 0.00009 -0.00000 2.75883 R9 2.54206 -0.00003 0.00022 -0.00019 0.00003 2.54210 R10 2.45217 0.00001 -0.00009 0.00007 -0.00002 2.45214 R11 2.61376 0.00002 0.00002 0.00002 0.00004 2.61381 R12 2.50174 -0.00003 0.00003 -0.00005 -0.00002 2.50173 R13 2.50650 0.00003 -0.00017 0.00016 -0.00001 2.50649 R14 2.56638 0.00003 0.00000 0.00004 0.00004 2.56642 R15 2.18652 0.00002 0.00002 0.00000 0.00002 2.18654 R16 2.97164 -0.00003 0.00009 -0.00009 -0.00000 2.97164 R17 2.93637 -0.00001 0.00000 -0.00001 -0.00000 2.93636 R18 2.91755 -0.00002 0.00009 -0.00013 -0.00005 2.91751 R19 2.90856 -0.00001 0.00001 -0.00003 -0.00002 2.90854 R20 2.85817 -0.00001 -0.00005 0.00002 -0.00003 2.85815 R21 2.06197 0.00001 -0.00005 0.00003 -0.00002 2.06195 R22 2.06020 0.00000 0.00001 -0.00000 0.00000 2.06020 R23 2.05521 0.00000 -0.00001 0.00001 -0.00000 2.05520 R24 2.63763 -0.00002 -0.00007 0.00001 -0.00006 2.63757 R25 2.64395 0.00000 0.00009 -0.00005 0.00004 2.64399 R26 2.05827 0.00000 0.00002 -0.00001 0.00001 2.05828 R27 2.06235 0.00001 -0.00005 0.00004 -0.00000 2.06235 R28 2.06341 0.00001 -0.00002 0.00002 0.00001 2.06341 R29 2.61738 0.00002 -0.00007 0.00006 -0.00000 2.61737 R30 2.63254 -0.00000 -0.00009 0.00005 -0.00004 2.63250 R31 2.04320 0.00000 -0.00001 0.00001 -0.00000 2.04320 R32 2.59424 0.00000 -0.00003 0.00001 -0.00002 2.59422 R33 2.78548 -0.00002 0.00005 -0.00007 -0.00001 2.78547 R34 2.61668 -0.00003 0.00010 -0.00009 0.00001 2.61669 R35 2.04420 -0.00000 0.00001 -0.00001 0.00000 2.04420 R36 2.61476 0.00002 0.00008 -0.00003 0.00005 2.61481 R37 2.04516 -0.00000 0.00003 -0.00002 0.00001 2.04517 R38 2.03883 0.00000 -0.00004 0.00003 -0.00001 2.03882 R39 2.03745 -0.00000 -0.00001 0.00000 -0.00001 2.03744 R40 2.65632 -0.00000 0.00003 -0.00001 0.00002 2.65633 R41 2.65462 -0.00003 0.00008 -0.00008 -0.00000 2.65462 R42 2.03958 0.00000 -0.00004 0.00003 -0.00000 2.03957 R43 2.61830 0.00002 0.00000 0.00002 0.00003 2.61832 R44 2.04572 0.00000 -0.00004 0.00002 -0.00002 2.04570 R45 2.62135 0.00002 -0.00005 0.00005 0.00000 2.62135 R46 2.04359 0.00001 -0.00002 0.00002 0.00000 2.04360 R47 2.65423 -0.00002 0.00003 -0.00004 -0.00001 2.65422 R48 2.04606 -0.00001 -0.00001 -0.00001 -0.00001 2.04605 R49 2.65099 -0.00000 0.00002 -0.00001 0.00001 2.65100 R50 2.04635 -0.00001 0.00000 -0.00002 -0.00002 2.04633 R51 2.69835 0.00001 -0.00005 0.00003 -0.00002 2.69833 A1 1.55924 0.00000 -0.00011 0.00008 -0.00003 1.55921 A2 1.88843 -0.00000 -0.00001 -0.00000 -0.00001 1.88841 A3 2.10576 -0.00002 -0.00002 0.00005 0.00003 2.10579 A4 1.90576 0.00001 -0.00000 -0.00001 -0.00001 1.90575 A5 2.27166 0.00000 0.00002 -0.00004 -0.00002 2.27163 A6 1.96518 -0.00000 0.00001 -0.00001 0.00000 1.96519 A7 1.79810 0.00001 -0.00019 0.00021 0.00002 1.79812 A8 1.79882 -0.00000 -0.00026 0.00024 -0.00002 1.79880 A9 1.87114 0.00001 -0.00008 0.00010 0.00002 1.87116 A10 1.90198 -0.00000 0.00013 -0.00007 0.00005 1.90203 A11 1.92527 -0.00001 0.00022 -0.00023 -0.00001 1.92526 A12 1.92209 -0.00000 -0.00027 0.00021 -0.00006 1.92203 A13 1.90845 0.00000 -0.00001 0.00003 0.00002 1.90847 A14 1.93390 0.00001 -0.00000 -0.00002 -0.00002 1.93388 A15 1.94998 -0.00000 0.00006 -0.00005 0.00001 1.94999 A16 1.98267 -0.00001 -0.00014 0.00012 -0.00002 1.98265 A17 1.85315 0.00001 -0.00015 0.00011 -0.00005 1.85310 A18 1.92267 0.00001 -0.00016 0.00013 -0.00003 1.92264 A19 1.88738 -0.00000 0.00024 -0.00022 0.00003 1.88741 A20 1.86214 -0.00000 0.00017 -0.00011 0.00006 1.86220 A21 1.96102 -0.00001 -0.00007 0.00003 -0.00004 1.96098 A22 1.88633 -0.00001 0.00014 -0.00015 -0.00001 1.88632 A23 1.87161 0.00002 -0.00005 0.00008 0.00003 1.87165 A24 1.89713 0.00002 -0.00014 0.00017 0.00002 1.89715 A25 1.94519 -0.00001 0.00007 -0.00008 -0.00001 1.94518 A26 1.90093 -0.00000 0.00005 -0.00006 -0.00000 1.90093 A27 2.15112 0.00002 0.00012 -0.00004 0.00008 2.15120 A28 2.10934 -0.00001 -0.00006 0.00001 -0.00005 2.10929 A29 2.02269 -0.00001 -0.00007 0.00003 -0.00004 2.02266 A30 1.93453 0.00001 0.00002 0.00001 0.00003 1.93456 A31 1.93259 -0.00000 0.00004 -0.00004 0.00001 1.93260 A32 1.91354 0.00001 -0.00012 0.00010 -0.00002 1.91352 A33 1.89925 -0.00000 0.00005 -0.00005 -0.00000 1.89925 A34 1.89509 -0.00001 0.00002 -0.00004 -0.00002 1.89507 A35 1.88782 -0.00000 -0.00002 0.00001 -0.00000 1.88782 A36 1.97709 -0.00000 0.00002 -0.00003 -0.00001 1.97708 A37 2.10102 -0.00002 0.00007 -0.00010 -0.00003 2.10099 A38 2.20438 0.00003 -0.00010 0.00014 0.00004 2.20442 A39 2.08510 -0.00000 -0.00001 0.00000 -0.00001 2.08509 A40 2.03273 -0.00001 -0.00004 0.00001 -0.00003 2.03271 A41 2.16535 0.00001 0.00005 -0.00002 0.00003 2.16538 A42 2.13609 0.00000 0.00003 -0.00002 0.00001 2.13610 A43 2.06486 0.00001 -0.00004 0.00008 0.00004 2.06490 A44 2.08220 -0.00001 0.00001 -0.00006 -0.00005 2.08215 A45 1.99653 -0.00001 -0.00001 -0.00001 -0.00002 1.99651 A46 2.08314 -0.00001 -0.00001 -0.00000 -0.00002 2.08312 A47 2.20351 0.00002 0.00002 0.00002 0.00003 2.20355 A48 2.04280 0.00000 0.00008 -0.00005 0.00003 2.04283 A49 2.11295 -0.00001 0.00002 -0.00003 -0.00001 2.11294 A50 2.12744 0.00001 -0.00010 0.00008 -0.00002 2.12742 A51 2.06370 0.00000 0.00007 -0.00004 0.00004 2.06373 A52 2.11863 -0.00001 0.00004 -0.00006 -0.00001 2.11862 A53 2.10085 0.00000 -0.00012 0.00009 -0.00003 2.10083 A54 1.92581 -0.00001 0.00015 -0.00014 0.00001 1.92581 A55 2.14712 -0.00000 -0.00008 0.00002 -0.00005 2.14707 A56 2.21025 0.00001 -0.00007 0.00011 0.00004 2.21029 A57 1.92669 0.00001 0.00009 -0.00003 0.00006 1.92674 A58 2.10217 -0.00002 -0.00008 -0.00001 -0.00009 2.10208 A59 2.25432 0.00000 -0.00000 0.00004 0.00003 2.25436 A60 2.06543 0.00000 0.00010 -0.00005 0.00005 2.06548 A61 2.08201 0.00000 0.00006 -0.00004 0.00003 2.08203 A62 2.13575 -0.00000 -0.00016 0.00009 -0.00008 2.13567 A63 2.12093 0.00002 0.00002 0.00004 0.00006 2.12098 A64 2.09450 -0.00001 -0.00005 0.00002 -0.00003 2.09447 A65 2.06775 -0.00001 0.00003 -0.00006 -0.00002 2.06773 A66 1.99627 -0.00001 0.00031 -0.00031 -0.00001 1.99627 A67 2.12701 0.00001 -0.00019 0.00018 -0.00000 2.12701 A68 2.15990 0.00000 -0.00012 0.00013 0.00001 2.15991 A69 2.11241 0.00001 -0.00001 0.00002 0.00001 2.11242 A70 2.10119 0.00000 0.00006 -0.00002 0.00004 2.10123 A71 2.06957 -0.00001 -0.00004 -0.00001 -0.00005 2.06952 A72 2.11201 0.00001 -0.00001 0.00004 0.00003 2.11204 A73 2.07919 -0.00000 -0.00005 0.00003 -0.00002 2.07918 A74 2.09197 -0.00001 0.00006 -0.00007 -0.00001 2.09196 A75 2.09254 0.00001 -0.00005 0.00004 -0.00001 2.09253 A76 2.09686 -0.00000 0.00003 -0.00003 -0.00001 2.09685 A77 2.09378 -0.00000 0.00003 -0.00001 0.00001 2.09379 A78 2.09270 0.00000 -0.00004 0.00002 -0.00002 2.09268 A79 2.09730 0.00000 0.00003 -0.00001 0.00001 2.09732 A80 2.09319 -0.00000 0.00001 -0.00001 0.00000 2.09319 A81 2.08894 -0.00001 0.00008 -0.00007 0.00001 2.08895 A82 2.09653 0.00001 -0.00006 0.00006 -0.00000 2.09652 A83 2.09772 0.00000 -0.00002 0.00002 -0.00001 2.09771 A84 3.14137 -0.00001 -0.00038 0.00021 -0.00017 3.14119 A85 3.14054 0.00004 0.00007 0.00063 0.00070 3.14124 D1 0.00904 -0.00000 0.00010 -0.00020 -0.00010 0.00893 D2 3.11290 0.00000 -0.00004 0.00006 0.00002 3.11291 D3 -0.00579 0.00000 -0.00015 0.00027 0.00012 -0.00567 D4 3.13256 0.00000 0.00004 0.00009 0.00013 3.13270 D5 -2.77934 0.00001 0.00023 -0.00003 0.00020 -2.77914 D6 -0.69940 0.00001 -0.00007 0.00023 0.00016 -0.69923 D7 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-0.00001 -0.00014 1.10276 D44 -0.99229 -0.00000 -0.00015 0.00000 -0.00014 -0.99243 D45 -0.97968 -0.00001 -0.00027 0.00009 -0.00019 -0.97986 D46 -3.06652 0.00001 -0.00032 0.00015 -0.00017 -3.06669 D47 1.12148 0.00000 -0.00033 0.00016 -0.00017 1.12131 D48 -3.10382 0.00000 -0.00022 0.00008 -0.00014 -3.10396 D49 0.04778 0.00000 -0.00016 0.00005 -0.00011 0.04767 D50 1.12573 -0.00001 -0.00025 0.00008 -0.00017 1.12557 D51 -2.00585 -0.00000 -0.00019 0.00005 -0.00014 -2.00598 D52 -0.99607 -0.00001 0.00009 -0.00018 -0.00009 -0.99616 D53 2.15554 -0.00000 0.00015 -0.00021 -0.00006 2.15547 D54 1.12928 -0.00000 -0.00031 -0.00000 -0.00031 1.12897 D55 -0.98033 -0.00000 -0.00041 0.00007 -0.00034 -0.98067 D56 -3.06201 -0.00000 -0.00035 0.00002 -0.00033 -3.06234 D57 -1.09174 0.00000 -0.00005 -0.00022 -0.00027 -1.09200 D58 3.08183 0.00000 -0.00016 -0.00014 -0.00030 3.08154 D59 1.00016 0.00000 -0.00009 -0.00019 -0.00028 0.99987 D60 -3.12066 -0.00000 -0.00031 -0.00003 -0.00034 -3.12100 D61 1.05291 0.00000 -0.00042 0.00005 -0.00037 1.05254 D62 -1.02876 -0.00000 -0.00035 -0.00001 -0.00036 -1.02912 D63 1.91998 0.00000 0.00001 -0.00001 -0.00000 1.91998 D64 -1.26462 0.00001 -0.00015 0.00029 0.00014 -1.26449 D65 -2.16047 -0.00000 -0.00015 0.00012 -0.00003 -2.16050 D66 0.93811 0.00000 -0.00031 0.00041 0.00011 0.93821 D67 -0.11581 -0.00000 0.00016 -0.00013 0.00003 -0.11578 D68 2.98277 0.00000 0.00000 0.00016 0.00016 2.98293 D69 0.00685 -0.00000 0.00001 -0.00001 -0.00001 0.00684 D70 -3.13516 -0.00000 0.00011 -0.00010 0.00001 -3.13515 D71 3.13889 -0.00000 -0.00005 0.00002 -0.00004 3.13885 D72 -0.00312 -0.00000 0.00005 -0.00007 -0.00002 -0.00314 D73 3.13521 0.00000 -0.00004 0.00005 0.00001 3.13522 D74 0.00275 0.00000 -0.00004 0.00006 0.00002 0.00277 D75 0.00292 0.00000 0.00002 0.00002 0.00004 0.00296 D76 -3.12954 0.00000 0.00002 0.00003 0.00005 -3.12949 D77 -3.14055 0.00000 0.00002 -0.00000 0.00002 -3.14054 D78 0.00154 0.00000 0.00005 -0.00003 0.00001 0.00155 D79 0.00145 0.00000 -0.00008 0.00008 0.00000 0.00145 D80 -3.13965 0.00000 -0.00005 0.00005 -0.00000 -3.13965 D81 -0.00113 -0.00000 -0.00005 0.00001 -0.00004 -0.00116 D82 -3.14020 -0.00000 0.00004 -0.00004 -0.00000 -3.14020 D83 3.13125 -0.00000 -0.00005 -0.00000 -0.00005 3.13120 D84 -0.00783 -0.00000 0.00004 -0.00005 -0.00001 -0.00784 D85 0.00184 -0.00000 0.00019 -0.00030 -0.00011 0.00173 D86 -3.13615 -0.00000 -0.00003 -0.00009 -0.00013 -3.13628 D87 3.14097 -0.00000 0.00006 -0.00010 -0.00003 3.14094 D88 0.00299 -0.00000 -0.00016 0.00011 -0.00005 0.00294 D89 -3.03982 -0.00001 -0.00137 -0.00020 -0.00157 -3.04138 D90 0.10284 -0.00001 -0.00149 -0.00010 -0.00160 0.10124 D91 0.10434 -0.00001 -0.00124 -0.00041 -0.00165 0.10269 D92 -3.03618 -0.00001 -0.00137 -0.00031 -0.00168 -3.03787 D93 -3.14147 0.00000 -0.00010 0.00009 -0.00001 -3.14148 D94 0.00059 -0.00000 0.00005 -0.00005 -0.00000 0.00059 D95 -0.00037 0.00000 -0.00013 0.00012 -0.00001 -0.00038 D96 -3.14150 0.00000 0.00002 -0.00001 0.00000 -3.14150 D97 3.14133 -0.00000 0.00016 -0.00014 0.00003 3.14135 D98 -0.00073 0.00000 0.00001 0.00000 0.00002 -0.00072 D99 -0.00276 -0.00000 0.00008 -0.00009 -0.00001 -0.00276 D100 3.13837 0.00000 -0.00007 0.00005 -0.00002 3.13835 D101 -3.13640 -0.00000 -0.00014 0.00004 -0.00010 -3.13650 D102 0.01172 -0.00000 -0.00020 0.00001 -0.00019 0.01153 D103 0.00415 -0.00000 -0.00002 -0.00005 -0.00007 0.00408 D104 -3.13092 -0.00000 -0.00008 -0.00008 -0.00016 -3.13108 D105 3.13735 0.00000 0.00011 -0.00003 0.00008 3.13744 D106 -0.00289 0.00000 0.00009 -0.00002 0.00007 -0.00282 D107 -0.00321 0.00000 -0.00001 0.00006 0.00005 -0.00315 D108 3.13973 0.00000 -0.00003 0.00007 0.00005 3.13978 D109 -0.00231 0.00000 0.00003 0.00001 0.00004 -0.00226 D110 -3.14047 -0.00000 -0.00000 -0.00001 -0.00001 -3.14049 D111 3.13288 0.00000 0.00010 0.00004 0.00014 3.13301 D112 -0.00529 0.00000 0.00006 0.00002 0.00008 -0.00521 D113 0.00044 -0.00000 0.00002 -0.00003 -0.00002 0.00043 D114 -3.13996 -0.00000 0.00000 -0.00002 -0.00002 -3.13998 D115 3.14068 -0.00000 0.00004 -0.00004 -0.00001 3.14067 D116 0.00027 -0.00000 0.00002 -0.00003 -0.00001 0.00026 D117 -0.00054 -0.00000 -0.00002 0.00002 -0.00000 -0.00055 D118 3.14148 -0.00000 -0.00001 -0.00003 -0.00003 3.14144 D119 3.13763 0.00000 0.00001 0.00004 0.00005 3.13768 D120 -0.00353 -0.00000 0.00002 -0.00000 0.00002 -0.00351 D121 0.00147 0.00000 -0.00000 -0.00001 -0.00001 0.00146 D122 -3.14056 0.00000 -0.00002 0.00004 0.00002 -3.14054 D123 -3.14131 0.00000 0.00001 -0.00002 -0.00001 -3.14132 D124 -0.00015 0.00000 -0.00000 0.00002 0.00002 -0.00012 Item Value Threshold Converged? Maximum Force 0.000038 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.006075 0.001800 NO RMS Displacement 0.000926 0.001200 YES Predicted change in Energy=-1.015987D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750948 -1.696398 2.556875 2 9 0 -3.579715 -1.144378 1.751573 3 9 0 -7.060324 -1.208687 -1.394354 4 8 0 -0.920835 0.298419 -1.306595 5 7 0 -2.143634 2.082845 0.704685 6 7 0 1.562268 -1.011329 0.218230 7 7 0 -1.831751 2.806308 -0.405415 8 7 0 -3.454349 3.839886 0.769356 9 7 0 8.716982 0.913036 -1.614454 10 6 0 -1.589382 -0.201569 -0.158878 11 6 0 -0.887747 -1.552117 0.236801 12 6 0 -1.452631 0.830034 0.995056 13 6 0 -3.075213 -0.471880 -0.479503 14 6 0 -0.811289 -2.524586 -0.953740 15 6 0 0.483745 -1.365898 0.846627 16 6 0 -3.992275 -0.927427 0.468953 17 6 0 -3.577370 -0.278034 -1.770957 18 6 0 2.669058 -0.964989 1.046492 19 6 0 -5.326489 -1.182302 0.198237 20 6 0 -4.910030 -0.519024 -2.097393 21 6 0 -3.112323 2.717965 1.388705 22 6 0 2.414775 -1.304779 2.352048 23 6 0 -5.757746 -0.967404 -1.099918 24 6 0 3.974142 -0.569398 0.487065 25 6 0 -2.647220 3.845918 -0.322853 26 6 0 5.149563 -0.620966 1.256244 27 6 0 4.063219 -0.127077 -0.843267 28 6 0 6.370143 -0.240975 0.721865 29 6 0 5.279763 0.254880 -1.389472 30 6 0 6.444317 0.201469 -0.609117 31 6 0 7.699619 0.594411 -1.164727 32 1 0 -1.514059 -2.005925 1.006460 33 1 0 -0.395483 1.052774 1.141293 34 1 0 -1.863387 0.443433 1.924906 35 1 0 -0.176960 -2.122379 -1.742539 36 1 0 -1.805270 -2.713040 -1.363043 37 1 0 -0.393117 -3.477461 -0.622932 38 1 0 -1.099909 1.254257 -1.370878 39 1 0 -2.897788 0.063431 -2.539460 40 1 0 -5.995925 -1.533097 0.972168 41 1 0 -5.280985 -0.364782 -3.102321 42 1 0 -3.525347 2.339958 2.310953 43 1 0 3.092429 -1.344495 3.189697 44 1 0 -2.654030 4.625493 -1.069241 45 1 0 5.118256 -0.966168 2.281788 46 1 0 3.165770 -0.084829 -1.445164 47 1 0 7.266718 -0.287431 1.327075 48 1 0 5.332471 0.595122 -2.416150 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439356 0.000000 3 F 8.767328 4.692081 0.000000 4 O 4.658386 4.301592 6.322373 0.000000 5 N 5.108023 3.684192 6.278056 2.953754 0.000000 6 N 2.568428 5.367386 8.774308 3.194735 4.852243 7 N 5.976610 4.828653 6.666045 2.816275 1.361246 8 N 7.178453 5.081668 6.570600 4.823926 2.193023 9 N 9.363057 12.914018 15.920852 9.662300 11.166909 10 C 3.884195 2.915499 5.698411 1.419225 2.504294 11 C 2.844096 3.115683 6.393694 2.409907 3.874160 12 C 3.698364 2.999184 6.427431 2.421367 1.459910 13 C 5.035727 2.384213 4.154629 2.432856 2.965934 14 C 3.930763 4.109486 6.401263 2.847080 5.074834 15 C 1.762265 4.168898 7.871448 3.062541 4.337868 16 C 5.239170 1.364693 3.600548 3.753534 3.540449 17 C 6.283011 3.627502 3.624763 2.757737 3.709198 18 C 2.548600 6.290984 10.033842 4.474433 5.706850 19 C 6.539320 2.337842 2.354406 4.885370 4.587835 20 C 7.422607 4.120114 2.365093 4.148163 4.719566 21 C 5.981311 3.907405 6.225008 4.233376 1.345221 22 C 1.721523 6.026626 10.189321 5.204057 5.913451 23 C 7.501111 3.592511 1.357062 5.004072 5.061859 24 C 3.992897 7.680517 11.211952 5.284990 6.671502 25 C 7.110390 5.484145 6.795045 4.066068 2.101870 26 C 4.711264 8.758973 12.508094 6.653055 7.797791 27 C 4.999487 8.135265 11.189584 5.023596 6.767935 28 C 6.087764 10.043710 13.630565 7.587092 8.825239 29 C 6.315957 9.503391 12.426576 6.201305 7.926776 30 C 6.785267 10.385826 13.600752 7.398739 8.889238 31 C 8.208664 11.779286 14.871443 8.626701 10.129155 32 H 2.762219 2.358897 6.095946 3.318454 4.147948 33 H 3.297897 3.916535 7.480896 2.614805 2.075501 34 H 3.437005 2.344562 6.383976 3.369278 2.062802 35 H 4.418986 4.974339 6.952465 2.569759 5.247916 36 H 4.788900 3.912823 5.466228 3.139155 5.233593 37 H 3.819980 4.608249 7.084777 3.873390 5.978618 38 H 5.249694 4.653234 6.449278 0.974591 2.466553 39 H 6.510215 4.509632 4.500695 2.341691 3.895029 40 H 6.932407 2.568393 2.615075 5.856941 5.290249 41 H 8.377584 5.202151 2.606794 4.761867 5.507009 42 H 5.885520 3.529371 6.230429 4.902859 2.134323 43 H 2.450884 6.828306 11.140483 6.246767 6.733373 44 H 8.044184 6.488859 7.318386 4.667319 3.142034 45 H 4.436472 8.715939 12.723626 7.137667 8.032359 46 H 4.944172 7.539452 10.287790 4.106874 6.124576 47 H 6.778854 10.888511 14.612290 8.620642 9.724213 48 H 7.139495 9.991137 12.564997 6.357907 8.236812 6 7 8 9 10 6 N 0.000000 7 N 5.146130 0.000000 8 N 7.000320 2.254150 0.000000 9 N 7.632289 10.785269 12.743246 0.000000 10 C 3.275793 3.027681 4.546766 10.468151 0.000000 11 C 2.509058 4.505492 5.995395 10.087365 1.572524 12 C 3.617139 2.451675 3.621743 10.499403 1.553856 13 C 4.720601 3.506880 4.504967 11.927363 1.543879 14 C 3.049137 5.455313 7.103614 10.150948 2.575585 15 C 1.297619 4.933197 6.527997 8.890256 2.581580 16 C 5.560832 4.401495 4.806961 13.009731 2.587457 17 C 5.559719 3.798034 4.839999 12.352904 2.560614 18 C 1.383166 6.048802 7.788436 6.869134 4.491106 19 C 6.890907 5.337284 5.390126 14.314167 3.880120 20 C 6.891671 4.836985 5.416397 13.710561 3.858150 21 C 6.093394 2.206023 1.326380 12.337309 3.638412 22 C 2.316476 6.522088 7.963612 7.769791 4.853359 23 C 7.437880 5.489688 5.648882 14.605430 4.341350 24 C 2.466721 6.774977 8.643145 5.395232 5.612962 25 C 6.450226 1.323856 1.358092 11.807418 4.186653 26 C 3.754802 7.952740 9.703791 4.829136 6.898684 27 C 2.857172 6.599026 8.651658 4.830536 5.694369 28 C 4.895177 8.822005 10.638437 3.506819 8.008202 29 C 4.243555 7.619173 9.684912 3.506888 6.993416 30 C 5.098017 8.678709 10.635876 2.584964 8.056393 31 C 6.492923 9.814075 11.776451 1.157067 9.377146 32 H 3.327810 5.025128 6.163964 10.957359 2.149276 33 H 2.990879 2.744095 4.154876 9.521066 2.165460 34 H 4.094409 3.318822 3.924583 11.166548 2.198468 35 H 2.846746 5.368258 7.252551 9.398529 2.862242 36 H 4.091034 5.601871 7.085719 11.132359 2.793582 37 H 3.257743 6.450018 8.053147 10.161372 3.518218 38 H 3.839966 1.968902 4.099935 9.825840 1.956517 39 H 5.352763 3.635100 5.051696 11.682481 2.729344 40 H 7.613603 6.169969 5.947243 15.137498 4.740238 41 H 7.633754 5.406138 6.000477 14.134697 4.724238 42 H 6.441618 3.234873 2.152056 12.935206 4.038241 43 H 3.358870 7.375741 8.694605 7.733816 5.868440 44 H 7.156012 2.103863 2.153632 11.974118 5.026208 45 H 4.111613 8.351960 9.943599 5.626984 7.178710 46 H 2.489277 5.866427 8.008337 5.642726 4.927436 47 H 5.856135 9.764983 11.501612 3.492417 8.980308 48 H 4.871865 7.762634 9.893642 3.492664 7.324072 11 12 13 14 15 11 C 0.000000 12 C 2.562945 0.000000 13 C 2.542639 2.549917 0.000000 14 C 1.539133 3.932251 3.092548 0.000000 15 C 1.512466 2.931501 3.901804 2.502197 0.000000 16 C 3.175253 3.132928 1.395741 3.833229 4.513275 17 C 3.590049 3.659666 1.399139 3.655960 4.952560 18 C 3.694750 4.495895 5.963931 4.306517 2.230755 19 C 4.454288 4.437475 2.456068 4.849310 5.849182 20 C 4.763875 4.830818 2.446700 4.704243 6.203004 21 C 4.950679 2.544370 3.696849 6.185964 5.468408 22 C 3.929644 4.621222 6.233087 4.777411 2.449267 23 C 5.083857 5.114070 2.797578 5.187834 6.550118 24 C 4.966521 5.627285 7.115980 5.366473 3.598134 25 C 5.705063 3.501355 4.341786 6.659729 6.191418 26 C 6.193175 6.764805 8.407258 6.636231 4.742633 27 C 5.263967 5.892377 7.156007 5.433331 4.147656 28 C 7.391302 7.900474 9.524251 7.719813 5.994222 29 C 6.629342 7.165327 8.435749 6.709412 5.534334 30 C 7.586158 8.082713 9.544195 7.758477 6.332791 31 C 8.961848 9.406587 10.849126 9.066875 7.743203 32 H 1.091139 2.836647 2.645483 2.145991 2.103902 33 H 2.801051 1.090211 3.483174 4.166481 2.590337 34 H 2.789945 1.087567 2.843854 4.266456 3.153631 35 H 2.179037 4.223565 3.566410 1.089196 2.777152 36 H 2.179241 4.270638 2.723269 1.091348 3.454999 37 H 2.165813 4.721754 4.030847 1.091912 2.717938 38 H 3.241201 2.429408 2.770546 3.812737 3.780278 39 H 3.789180 3.894734 2.135757 3.683181 4.994330 40 H 5.160874 5.121175 3.429882 5.618952 6.483043 41 H 5.644470 5.733443 3.428713 5.409190 7.058933 42 H 5.138803 2.882292 3.986941 6.456634 5.652472 43 H 4.960293 5.495689 7.229405 5.813751 3.506518 44 H 6.556551 4.484439 5.148631 7.384623 7.029434 45 H 6.371607 6.932430 8.660369 6.932303 4.868076 46 H 4.627411 5.302950 6.327099 4.691579 3.753225 47 H 8.323667 8.796933 10.500157 8.686840 6.884958 48 H 7.095061 7.597968 8.693575 7.043934 6.164532 16 17 18 19 20 16 C 0.000000 17 C 2.368766 0.000000 18 C 6.686428 6.886784 0.000000 19 C 1.385054 2.784751 8.043353 0.000000 20 C 2.755939 1.393061 8.217389 2.425550 0.000000 21 C 3.861235 4.379012 6.863354 4.640239 5.085541 22 C 6.688702 7.345692 1.372804 8.036235 8.606260 23 C 2.362169 2.383184 8.695867 1.384691 1.383700 24 C 7.974479 7.887262 1.474007 9.325278 9.252593 25 C 5.022047 4.468688 7.299503 5.721277 5.227047 26 C 9.180792 9.243425 2.513017 10.544294 10.604371 27 C 8.200821 7.698182 2.493386 9.506043 9.068939 28 C 10.388209 10.255172 3.785183 11.746126 11.630470 29 C 9.530073 8.881348 3.773299 10.820300 10.243631 30 C 10.552682 10.100199 4.284186 11.879331 11.474113 31 C 11.903163 11.326922 5.712072 13.217181 12.693024 32 H 2.755654 3.867416 4.310872 3.983240 4.835018 33 H 4.160546 4.514051 3.670391 5.495428 5.774147 34 H 2.920825 4.137349 4.826833 4.197317 5.136852 35 H 4.568943 3.868489 4.149466 5.582831 5.009853 36 H 3.365652 3.039076 5.374118 4.144844 3.872016 37 H 4.544098 4.657656 4.298419 5.502747 5.597221 38 H 4.063312 2.940373 4.997384 5.124736 4.264900 39 H 3.351156 1.081215 6.701229 3.865931 2.140980 40 H 2.152830 3.866436 8.683905 1.081745 3.410238 41 H 3.838143 2.163876 8.987552 3.400602 1.082256 42 H 3.779787 4.849596 7.133876 4.484863 5.433658 43 H 7.600620 8.380433 2.217340 8.936068 9.626738 44 H 5.915392 5.038803 8.004066 6.517593 5.710751 45 H 9.289222 9.618326 2.743088 10.652727 10.951881 46 H 7.457307 6.753770 2.688820 8.719155 8.113721 47 H 11.309770 11.277950 4.655781 12.675328 12.651238 48 H 9.878910 8.975742 4.638707 11.117899 10.307849 21 22 23 24 25 21 C 0.000000 22 C 6.903573 0.000000 23 C 5.174307 8.878063 0.000000 24 C 7.863695 2.539798 9.868464 0.000000 25 C 2.101911 7.701206 5.783362 7.999589 0.000000 26 C 8.912057 3.024475 11.164270 1.405671 9.123400 27 C 8.035196 3.783436 9.860192 1.404765 7.815723 28 C 9.955761 4.408414 12.285451 2.429777 9.955248 29 C 9.176719 4.963835 11.108755 2.430117 8.767571 30 C 10.082332 5.222498 12.267742 2.810269 9.798980 31 C 11.310508 6.626025 13.547847 4.238166 10.878333 32 H 5.001569 4.211645 4.850179 5.696818 6.106980 33 H 3.196137 3.862841 6.152886 4.706706 3.875009 34 H 2.649689 4.641268 5.128943 6.096717 4.152556 35 H 6.469156 4.914387 5.735164 4.961304 6.613491 36 H 6.227063 5.796023 4.328804 6.435814 6.694087 37 H 7.058616 4.631988 5.941981 5.363010 7.668305 38 H 3.715851 5.723797 5.167654 5.702953 3.195189 39 H 4.745846 7.349978 3.363668 7.535499 4.391280 40 H 5.153658 8.526200 2.161083 10.028274 6.467203 41 H 5.863083 9.479370 2.144779 9.928894 5.691411 42 H 1.078897 6.969279 5.249409 8.248227 3.158474 43 H 7.631913 1.078169 9.842184 2.946594 8.498351 44 H 3.144869 8.518576 6.396444 8.563973 1.079295 45 H 9.061615 2.725509 11.389616 2.165053 9.499629 46 H 7.436459 4.058459 8.973699 2.149833 7.106420 47 H 10.805587 5.062303 13.266097 3.409718 10.867061 48 H 9.502522 5.904090 11.276829 3.410252 8.867076 26 27 28 29 30 26 C 0.000000 27 C 2.414957 0.000000 28 C 1.385558 2.790073 0.000000 29 C 2.789959 1.387159 2.427456 0.000000 30 C 2.415028 2.415035 1.404554 1.402851 0.000000 31 C 3.720353 3.721194 2.454507 2.453873 1.427897 32 H 6.810606 6.169083 8.084348 7.550347 8.415368 33 H 5.793286 5.021012 6.900972 6.264969 7.111366 34 H 7.124712 6.566043 8.349056 7.876880 8.688944 35 H 6.294346 4.771691 7.244138 5.962536 7.108180 36 H 7.720566 6.434014 8.791776 7.681598 8.781711 37 H 6.512463 5.579655 7.617415 6.833705 7.764356 38 H 7.033786 5.370694 7.900442 6.457502 7.655325 39 H 8.923880 7.167216 9.829723 8.260235 9.540451 40 H 11.186357 10.317901 12.435911 11.658274 12.659732 41 H 11.307478 9.616339 12.263300 10.716680 12.000809 42 H 9.226784 8.580309 10.349258 9.776025 10.606325 43 H 2.914367 4.323117 4.248690 5.320829 5.296805 44 H 9.686551 8.231611 10.407990 9.063657 10.127369 45 H 1.082537 3.403402 2.127554 3.872363 3.388089 46 H 3.394184 1.081425 3.871486 2.141838 3.395558 47 H 2.144437 3.872790 1.082721 3.409064 2.159677 48 H 3.872828 2.146283 3.409246 1.082871 2.157900 31 32 33 34 35 31 C 0.000000 32 H 9.816703 0.000000 33 H 8.429621 3.259606 0.000000 34 H 10.050856 2.639115 1.772029 0.000000 35 H 8.351964 3.059149 4.294862 4.783051 0.000000 36 H 10.065857 2.489851 4.737146 4.558212 1.773215 37 H 9.075575 2.465126 4.861638 4.901691 1.771014 38 H 8.826642 4.056112 2.616834 3.478869 3.520176 39 H 10.699387 4.332492 4.559416 4.598363 3.579910 40 H 14.023571 4.506869 6.170922 4.678916 6.448042 41 H 13.159423 5.810780 6.624640 6.132390 5.566797 42 H 11.879695 4.963233 3.580641 2.551069 6.896010 43 H 6.629221 5.140403 4.701956 5.418163 5.968330 44 H 11.111111 7.041575 4.769886 5.203812 7.219624 45 H 4.580100 6.833386 5.981486 7.131456 6.750655 46 H 4.593017 5.621554 4.546034 6.076911 3.926052 47 H 2.678456 8.953103 7.780745 9.178800 8.258202 48 H 2.677583 8.084223 6.758277 8.405245 6.179999 36 37 38 39 40 36 H 0.000000 37 H 1.768129 0.000000 38 H 4.029521 4.842327 0.000000 39 H 3.207233 4.741769 2.452757 0.000000 40 H 4.940351 6.141364 6.101654 4.947614 0.000000 41 H 4.540925 6.302967 4.806306 2.485921 4.298554 42 H 6.479946 7.229171 4.540636 5.394711 4.785046 43 H 6.825526 5.588803 6.717743 8.407627 9.356879 44 H 7.393292 8.424296 3.724446 4.799309 7.298209 45 H 8.016955 6.717085 7.545717 9.410711 11.205424 46 H 5.623653 4.985147 4.471542 6.163295 9.585282 47 H 9.768382 8.523608 8.925033 10.880735 13.325740 48 H 7.937274 7.251477 6.550005 8.248337 12.014266 41 42 43 44 45 41 H 0.000000 42 H 6.300907 0.000000 43 H 10.519667 7.625113 0.000000 44 H 5.994760 4.172359 9.316711 0.000000 45 H 11.725805 9.254360 2.251978 10.144185 0.000000 46 H 8.612329 8.047301 4.803548 7.496567 4.298736 47 H 13.306780 11.150778 4.691635 11.326976 2.447050 48 H 10.678843 10.190726 6.340775 9.046670 4.955213 46 47 48 46 H 0.000000 47 H 4.954204 0.000000 48 H 2.469765 4.304874 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): 0.2702113 0.0615881 0.0586326 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 3072.9313734118 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 : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.02D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.02D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-127815.chk" B after Tr= -0.000012 -0.000055 0.000012 Rot= 1.000000 -0.000031 -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= 42525675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 748. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2064 88. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 748. Iteration 1 A^-1*A deviation from orthogonality is 1.91D-15 for 3415 3198. Error on total polarization charges = 0.02239 SCF Done: E(RB3LYP) = -1795.82556532 A.U. after 9 cycles NFock= 9 Conv=0.48D-08 -V/T= 2.0034 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000014494 -0.000005418 -0.000017894 2 9 -0.000000590 -0.000003333 0.000001926 3 9 -0.000049213 -0.000005424 -0.000009636 4 8 -0.000022065 0.000002439 -0.000005899 5 7 -0.000024728 0.000059572 0.000044081 6 7 0.000001290 0.000007459 0.000004706 7 7 -0.000012388 0.000009139 -0.000002325 8 7 -0.000016950 0.000011424 -0.000005634 9 7 -0.000009402 0.000005239 -0.000001454 10 6 0.000004424 -0.000043115 0.000018856 11 6 -0.000000186 0.000037948 0.000000920 12 6 -0.000004045 -0.000016969 -0.000026347 13 6 0.000010104 0.000002204 -0.000002287 14 6 -0.000002443 0.000006824 0.000017984 15 6 -0.000011360 0.000000698 -0.000008293 16 6 0.000028309 0.000003110 -0.000006786 17 6 0.000013141 0.000004534 0.000009757 18 6 0.000035706 0.000013292 -0.000002305 19 6 -0.000054750 -0.000000199 -0.000035499 20 6 -0.000022483 -0.000003028 -0.000007872 21 6 0.000032506 -0.000051879 -0.000001997 22 6 -0.000022648 -0.000010099 -0.000002437 23 6 0.000073373 0.000001790 0.000047101 24 6 -0.000021595 -0.000010327 -0.000014110 25 6 0.000034000 -0.000009255 -0.000017592 26 6 -0.000008696 0.000010899 -0.000014320 27 6 -0.000004966 -0.000021753 0.000040831 28 6 -0.000006902 0.000004512 -0.000025775 29 6 0.000010466 0.000004708 -0.000000960 30 6 0.000004668 0.000003105 0.000007544 31 6 0.000022148 -0.000003435 -0.000006315 32 1 0.000001882 -0.000016902 0.000005335 33 1 -0.000000679 0.000010463 0.000007900 34 1 0.000004437 -0.000007782 0.000002133 35 1 -0.000001707 -0.000000864 -0.000001900 36 1 -0.000010135 0.000001860 -0.000007317 37 1 0.000004359 -0.000006311 -0.000009227 38 1 0.000011127 0.000010939 0.000004489 39 1 -0.000003341 0.000001395 -0.000003001 40 1 0.000007614 -0.000000795 0.000003277 41 1 0.000006751 0.000004081 0.000005123 42 1 -0.000000603 -0.000005792 0.000009180 43 1 -0.000001717 -0.000005219 0.000000163 44 1 -0.000003762 0.000006163 0.000005286 45 1 0.000002205 -0.000000115 0.000007074 46 1 -0.000004567 0.000003830 -0.000007466 47 1 -0.000001629 -0.000000311 -0.000002503 48 1 0.000000544 0.000000698 0.000003483 ------------------------------------------------------------------- Cartesian Forces: Max 0.000073373 RMS 0.000017385 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000050342 RMS 0.000008888 Search for a local minimum. Step number 12 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 DE= -1.14D-07 DEPred=-1.02D-07 R= 1.13D+00 Trust test= 1.13D+00 RLast= 3.69D-03 DXMaxT set to 3.75D-01 ITU= 0 0 0 0 1 1 1 0 1 1 -1 0 Eigenvalues --- 0.00108 0.00250 0.00321 0.00511 0.00651 Eigenvalues --- 0.00808 0.00886 0.01218 0.01455 0.01487 Eigenvalues --- 0.01616 0.01733 0.01758 0.02004 0.02034 Eigenvalues --- 0.02050 0.02111 0.02116 0.02138 0.02144 Eigenvalues --- 0.02153 0.02156 0.02162 0.02186 0.02193 Eigenvalues --- 0.02228 0.02241 0.02280 0.02285 0.02299 Eigenvalues --- 0.02360 0.02470 0.02477 0.02860 0.02934 Eigenvalues --- 0.03631 0.04639 0.04791 0.05097 0.05398 Eigenvalues --- 0.05495 0.05541 0.05649 0.05953 0.06096 Eigenvalues --- 0.07126 0.07785 0.08694 0.09475 0.12973 Eigenvalues --- 0.15019 0.15770 0.15976 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16002 0.16003 0.16012 Eigenvalues --- 0.16022 0.16041 0.16088 0.16169 0.17228 Eigenvalues --- 0.17628 0.18897 0.19397 0.21885 0.22020 Eigenvalues --- 0.22551 0.22862 0.23564 0.23743 0.23970 Eigenvalues --- 0.24400 0.24470 0.24642 0.24913 0.24992 Eigenvalues --- 0.25001 0.25217 0.25398 0.25734 0.26180 Eigenvalues --- 0.26484 0.27012 0.28301 0.28671 0.29845 Eigenvalues --- 0.30983 0.31208 0.31944 0.33241 0.34572 Eigenvalues --- 0.34699 0.34775 0.34859 0.35014 0.35241 Eigenvalues --- 0.35374 0.35629 0.35638 0.35674 0.35766 Eigenvalues --- 0.35785 0.35827 0.35874 0.36110 0.36244 Eigenvalues --- 0.36366 0.38478 0.40958 0.41434 0.42028 Eigenvalues --- 0.42570 0.42897 0.44105 0.45091 0.45456 Eigenvalues --- 0.46145 0.46449 0.47021 0.47342 0.47465 Eigenvalues --- 0.47688 0.48155 0.48544 0.49116 0.50694 Eigenvalues --- 0.51410 0.52949 0.54100 0.55604 0.61249 Eigenvalues --- 0.63566 0.66161 1.31231 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-3.13293623D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. RFO-DIIS uses 6 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.17530 -0.74539 0.08950 -0.50379 -0.12798 RFO-DIIS coefs: 0.11237 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00205807 RMS(Int)= 0.00000198 Iteration 2 RMS(Cart)= 0.00000330 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33020 -0.00001 0.00043 -0.00022 0.00020 3.33040 R2 3.25321 -0.00002 -0.00004 -0.00004 -0.00008 3.25313 R3 2.57890 0.00000 0.00013 -0.00006 0.00006 2.57896 R4 2.56448 0.00005 -0.00039 0.00024 -0.00014 2.56433 R5 2.68195 0.00000 -0.00027 0.00013 -0.00014 2.68181 R6 1.84171 0.00001 -0.00006 0.00004 -0.00001 1.84170 R7 2.57238 0.00001 -0.00013 0.00006 -0.00007 2.57231 R8 2.75883 0.00001 -0.00006 0.00008 0.00002 2.75885 R9 2.54210 -0.00005 0.00018 -0.00015 0.00004 2.54214 R10 2.45214 0.00001 -0.00010 0.00006 -0.00004 2.45211 R11 2.61381 0.00001 0.00008 -0.00001 0.00007 2.61388 R12 2.50173 -0.00002 -0.00000 -0.00003 -0.00003 2.50169 R13 2.50649 0.00003 -0.00009 0.00009 -0.00001 2.50649 R14 2.56642 0.00002 0.00006 0.00001 0.00007 2.56649 R15 2.18654 -0.00001 0.00005 -0.00002 0.00003 2.18657 R16 2.97164 -0.00002 0.00010 -0.00012 -0.00001 2.97163 R17 2.93636 -0.00000 -0.00000 0.00000 0.00000 2.93636 R18 2.91751 -0.00001 -0.00012 0.00005 -0.00007 2.91744 R19 2.90854 -0.00000 -0.00005 0.00001 -0.00004 2.90850 R20 2.85815 -0.00001 -0.00004 -0.00000 -0.00004 2.85810 R21 2.06195 0.00001 -0.00005 0.00003 -0.00002 2.06194 R22 2.06020 0.00000 -0.00000 0.00001 0.00001 2.06021 R23 2.05520 0.00000 0.00000 -0.00000 -0.00000 2.05520 R24 2.63757 -0.00000 -0.00017 0.00007 -0.00009 2.63748 R25 2.64399 -0.00000 0.00011 -0.00005 0.00006 2.64405 R26 2.05828 -0.00000 0.00003 -0.00001 0.00002 2.05830 R27 2.06235 0.00001 -0.00003 0.00003 0.00000 2.06235 R28 2.06341 0.00001 0.00000 0.00001 0.00001 2.06342 R29 2.61737 0.00003 -0.00005 0.00006 0.00001 2.61738 R30 2.63250 0.00001 -0.00012 0.00007 -0.00006 2.63245 R31 2.04320 0.00000 0.00000 -0.00000 -0.00000 2.04320 R32 2.59422 0.00000 -0.00005 0.00003 -0.00002 2.59420 R33 2.78547 -0.00002 0.00001 -0.00004 -0.00003 2.78544 R34 2.61669 -0.00004 0.00009 -0.00009 -0.00001 2.61668 R35 2.04420 -0.00000 0.00001 -0.00001 0.00000 2.04421 R36 2.61481 0.00000 0.00015 -0.00006 0.00008 2.61490 R37 2.04517 -0.00001 0.00003 -0.00002 0.00001 2.04517 R38 2.03882 0.00001 -0.00003 0.00002 -0.00001 2.03881 R39 2.03744 0.00000 -0.00002 0.00001 -0.00001 2.03743 R40 2.65633 -0.00001 0.00004 -0.00001 0.00003 2.65636 R41 2.65462 -0.00003 0.00004 -0.00005 -0.00001 2.65461 R42 2.03957 0.00000 -0.00002 0.00001 -0.00001 2.03957 R43 2.61832 0.00001 0.00005 -0.00001 0.00004 2.61837 R44 2.04570 0.00001 -0.00006 0.00004 -0.00003 2.04567 R45 2.62135 0.00002 -0.00003 0.00004 0.00001 2.62136 R46 2.04360 0.00001 -0.00000 0.00001 0.00001 2.04360 R47 2.65422 -0.00002 0.00001 -0.00002 -0.00002 2.65421 R48 2.04605 -0.00000 -0.00003 0.00000 -0.00002 2.04602 R49 2.65100 -0.00001 0.00003 -0.00002 0.00001 2.65102 R50 2.04633 -0.00000 -0.00002 -0.00000 -0.00002 2.04630 R51 2.69833 0.00001 -0.00006 0.00003 -0.00002 2.69831 A1 1.55921 0.00001 -0.00011 0.00007 -0.00005 1.55916 A2 1.88841 0.00001 -0.00003 0.00001 -0.00002 1.88840 A3 2.10579 -0.00002 0.00011 -0.00005 0.00006 2.10585 A4 1.90575 0.00001 -0.00009 0.00008 -0.00000 1.90575 A5 2.27163 0.00000 -0.00002 -0.00004 -0.00006 2.27157 A6 1.96519 0.00000 0.00002 -0.00001 0.00002 1.96520 A7 1.79812 0.00000 0.00005 -0.00003 0.00002 1.79814 A8 1.79880 0.00000 -0.00008 0.00004 -0.00004 1.79876 A9 1.87116 0.00000 0.00009 -0.00006 0.00003 1.87119 A10 1.90203 -0.00001 0.00026 -0.00017 0.00009 1.90212 A11 1.92526 -0.00000 0.00003 -0.00002 0.00001 1.92527 A12 1.92203 0.00000 -0.00017 0.00009 -0.00008 1.92195 A13 1.90847 -0.00000 -0.00009 0.00009 -0.00000 1.90847 A14 1.93388 0.00000 -0.00011 0.00007 -0.00005 1.93384 A15 1.94999 -0.00001 0.00000 -0.00001 -0.00001 1.94998 A16 1.98265 -0.00000 0.00000 -0.00002 -0.00001 1.98263 A17 1.85310 0.00001 -0.00021 0.00017 -0.00004 1.85306 A18 1.92264 0.00001 -0.00013 0.00010 -0.00003 1.92261 A19 1.88741 -0.00001 0.00014 -0.00013 0.00001 1.88742 A20 1.86220 -0.00001 0.00022 -0.00013 0.00009 1.86229 A21 1.96098 0.00000 -0.00011 0.00008 -0.00003 1.96095 A22 1.88632 -0.00001 0.00010 -0.00011 -0.00001 1.88631 A23 1.87165 0.00001 0.00003 -0.00001 0.00003 1.87168 A24 1.89715 0.00001 -0.00006 0.00013 0.00007 1.89722 A25 1.94518 -0.00001 0.00001 -0.00005 -0.00004 1.94513 A26 1.90093 -0.00000 0.00004 -0.00005 -0.00001 1.90092 A27 2.15120 0.00000 0.00016 -0.00005 0.00011 2.15131 A28 2.10929 0.00000 -0.00010 0.00005 -0.00005 2.10924 A29 2.02266 -0.00001 -0.00006 0.00000 -0.00006 2.02259 A30 1.93456 0.00000 0.00004 0.00002 0.00005 1.93462 A31 1.93260 -0.00000 0.00003 -0.00003 0.00000 1.93260 A32 1.91352 0.00001 -0.00010 0.00009 -0.00001 1.91351 A33 1.89925 -0.00000 0.00004 -0.00005 -0.00001 1.89924 A34 1.89507 -0.00001 0.00000 -0.00004 -0.00003 1.89503 A35 1.88782 -0.00000 -0.00001 0.00000 -0.00001 1.88781 A36 1.97708 -0.00000 -0.00002 -0.00000 -0.00002 1.97706 A37 2.10099 -0.00002 0.00001 -0.00006 -0.00006 2.10093 A38 2.20442 0.00002 0.00001 0.00007 0.00008 2.20450 A39 2.08509 0.00000 -0.00005 0.00003 -0.00002 2.08508 A40 2.03271 -0.00000 -0.00002 -0.00002 -0.00004 2.03267 A41 2.16538 0.00000 0.00007 -0.00001 0.00006 2.16544 A42 2.13610 -0.00000 0.00002 0.00000 0.00002 2.13611 A43 2.06490 0.00001 0.00003 0.00004 0.00007 2.06497 A44 2.08215 -0.00000 -0.00005 -0.00004 -0.00009 2.08206 A45 1.99651 -0.00001 -0.00003 -0.00002 -0.00005 1.99647 A46 2.08312 -0.00001 -0.00004 0.00001 -0.00003 2.08310 A47 2.20355 0.00002 0.00007 0.00000 0.00007 2.20362 A48 2.04283 -0.00000 0.00010 -0.00006 0.00004 2.04287 A49 2.11294 -0.00001 -0.00001 -0.00002 -0.00003 2.11291 A50 2.12742 0.00001 -0.00010 0.00008 -0.00001 2.12741 A51 2.06373 0.00000 0.00011 -0.00005 0.00006 2.06379 A52 2.11862 -0.00001 0.00001 -0.00004 -0.00003 2.11859 A53 2.10083 0.00001 -0.00012 0.00009 -0.00003 2.10080 A54 1.92581 -0.00001 0.00008 -0.00007 0.00001 1.92583 A55 2.14707 0.00000 -0.00014 0.00006 -0.00008 2.14699 A56 2.21029 0.00001 0.00006 0.00000 0.00007 2.21036 A57 1.92674 0.00000 0.00014 -0.00004 0.00010 1.92684 A58 2.10208 -0.00001 -0.00019 0.00003 -0.00015 2.10193 A59 2.25436 0.00000 0.00005 0.00001 0.00006 2.25442 A60 2.06548 -0.00000 0.00014 -0.00007 0.00008 2.06556 A61 2.08203 -0.00000 0.00009 -0.00005 0.00004 2.08207 A62 2.13567 0.00001 -0.00023 0.00012 -0.00011 2.13555 A63 2.12098 0.00001 0.00011 -0.00001 0.00010 2.12109 A64 2.09447 -0.00000 -0.00010 0.00005 -0.00005 2.09442 A65 2.06773 -0.00001 -0.00002 -0.00004 -0.00005 2.06767 A66 1.99627 -0.00001 0.00003 -0.00002 0.00000 1.99627 A67 2.12701 0.00001 -0.00005 0.00004 -0.00000 2.12700 A68 2.15991 0.00000 0.00002 -0.00002 -0.00000 2.15991 A69 2.11242 0.00001 0.00001 0.00001 0.00002 2.11244 A70 2.10123 -0.00000 0.00009 -0.00002 0.00008 2.10131 A71 2.06952 -0.00001 -0.00010 0.00000 -0.00010 2.06942 A72 2.11204 0.00001 0.00003 0.00002 0.00006 2.11210 A73 2.07918 -0.00000 -0.00007 0.00005 -0.00003 2.07915 A74 2.09196 -0.00001 0.00004 -0.00007 -0.00003 2.09193 A75 2.09253 0.00001 -0.00005 0.00004 -0.00000 2.09253 A76 2.09685 -0.00001 0.00002 -0.00004 -0.00002 2.09683 A77 2.09379 -0.00000 0.00003 -0.00001 0.00002 2.09381 A78 2.09268 0.00001 -0.00004 0.00002 -0.00002 2.09266 A79 2.09732 -0.00000 0.00004 -0.00002 0.00002 2.09734 A80 2.09319 -0.00000 -0.00000 0.00000 0.00000 2.09319 A81 2.08895 -0.00002 0.00006 -0.00006 -0.00000 2.08895 A82 2.09652 0.00001 -0.00004 0.00004 0.00000 2.09653 A83 2.09771 0.00001 -0.00002 0.00002 -0.00000 2.09771 A84 3.14119 0.00001 -0.00075 0.00072 -0.00002 3.14117 A85 3.14124 -0.00001 0.00061 -0.00067 -0.00007 3.14117 D1 0.00893 0.00000 0.00006 0.00002 0.00008 0.00901 D2 3.11291 0.00000 0.00005 0.00010 0.00015 3.11306 D3 -0.00567 -0.00000 0.00002 -0.00005 -0.00003 -0.00570 D4 3.13270 0.00000 0.00018 0.00002 0.00021 3.13290 D5 -2.77914 0.00001 0.00018 -0.00001 0.00017 -2.77897 D6 -0.69923 0.00001 0.00018 -0.00003 0.00015 -0.69908 D7 1.42752 0.00001 0.00022 -0.00007 0.00015 1.42767 D8 -3.14053 -0.00000 0.00039 -0.00023 0.00016 -3.14037 D9 -0.00364 0.00000 -0.00003 -0.00009 -0.00012 -0.00377 D10 -1.00499 -0.00000 0.00039 -0.00007 0.00032 -1.00467 D11 1.08814 0.00000 0.00031 0.00007 0.00038 1.08852 D12 3.13504 -0.00000 0.00042 -0.00005 0.00038 3.13542 D13 2.14242 -0.00001 0.00091 -0.00024 0.00067 2.14309 D14 -2.04764 -0.00000 0.00083 -0.00010 0.00073 -2.04691 D15 -0.00074 -0.00001 0.00095 -0.00022 0.00072 -0.00001 D16 0.00001 0.00000 0.00006 0.00014 0.00019 0.00020 D17 -3.13676 -0.00000 0.00001 -0.00004 -0.00003 -3.13679 D18 3.13631 0.00001 -0.00042 0.00030 -0.00012 3.13618 D19 -0.00046 0.00000 -0.00046 0.00012 -0.00035 -0.00081 D20 -0.00957 -0.00000 -0.00012 0.00002 -0.00010 -0.00967 D21 -3.11089 -0.00000 -0.00011 -0.00006 -0.00017 -3.11106 D22 0.00516 0.00000 0.00014 -0.00007 0.00007 0.00523 D23 -3.13424 -0.00000 0.00004 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0.00010 0.00000 -0.00038 D96 -3.14150 0.00000 0.00003 -0.00001 0.00002 -3.14148 D97 3.14135 -0.00000 0.00015 -0.00013 0.00002 3.14138 D98 -0.00072 -0.00000 0.00003 -0.00002 0.00001 -0.00070 D99 -0.00276 -0.00000 0.00004 -0.00006 -0.00002 -0.00278 D100 3.13835 0.00000 -0.00008 0.00005 -0.00003 3.13832 D101 -3.13650 -0.00000 -0.00024 0.00005 -0.00020 -3.13669 D102 0.01153 -0.00000 -0.00043 0.00004 -0.00039 0.01114 D103 0.00408 -0.00000 -0.00011 -0.00005 -0.00016 0.00392 D104 -3.13108 -0.00000 -0.00030 -0.00006 -0.00036 -3.13144 D105 3.13744 0.00000 0.00020 -0.00004 0.00016 3.13760 D106 -0.00282 0.00000 0.00018 -0.00005 0.00013 -0.00268 D107 -0.00315 0.00000 0.00007 0.00006 0.00013 -0.00303 D108 3.13978 0.00000 0.00005 0.00005 0.00010 3.13988 D109 -0.00226 0.00000 0.00008 0.00001 0.00008 -0.00218 D110 -3.14049 -0.00000 -0.00002 0.00000 -0.00002 -3.14050 D111 3.13301 0.00000 0.00026 0.00001 0.00028 3.13329 D112 -0.00521 0.00000 0.00017 0.00001 0.00017 -0.00504 D113 0.00043 -0.00000 0.00000 -0.00002 -0.00002 0.00041 D114 -3.13998 -0.00000 -0.00003 -0.00002 -0.00005 -3.14003 D115 3.14067 0.00000 0.00002 -0.00001 0.00001 3.14069 D116 0.00026 -0.00000 -0.00000 -0.00002 -0.00002 0.00024 D117 -0.00055 0.00000 -0.00000 0.00004 0.00003 -0.00052 D118 3.14144 0.00000 -0.00003 0.00002 -0.00001 3.14144 D119 3.13768 0.00000 0.00009 0.00004 0.00013 3.13781 D120 -0.00351 0.00000 0.00006 0.00003 0.00009 -0.00342 D121 0.00146 -0.00000 -0.00003 -0.00003 -0.00006 0.00139 D122 -3.14054 -0.00000 -0.00001 -0.00002 -0.00002 -3.14056 D123 -3.14132 -0.00000 -0.00001 -0.00002 -0.00003 -3.14135 D124 -0.00012 -0.00000 0.00002 -0.00001 0.00001 -0.00011 Item Value Threshold Converged? Maximum Force 0.000050 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.013526 0.001800 NO RMS Displacement 0.002058 0.001200 NO Predicted change in Energy=-1.225204D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750953 -1.697433 2.556534 2 9 0 -3.579908 -1.145456 1.751079 3 9 0 -7.060255 -1.208066 -1.395156 4 8 0 -0.920812 0.298716 -1.306230 5 7 0 -2.143423 2.082600 0.705450 6 7 0 1.562155 -1.011428 0.218052 7 7 0 -1.831375 2.806236 -0.404443 8 7 0 -3.453489 3.840132 0.770755 9 7 0 8.716654 0.913127 -1.614999 10 6 0 -1.589412 -0.201602 -0.158775 11 6 0 -0.887857 -1.552283 0.236558 12 6 0 -1.452767 0.829533 0.995591 13 6 0 -3.075198 -0.471756 -0.479559 14 6 0 -0.811495 -2.524446 -0.954212 15 6 0 0.483670 -1.366284 0.846313 16 6 0 -3.992350 -0.927782 0.468508 17 6 0 -3.577273 -0.277285 -1.770988 18 6 0 2.668968 -0.965221 1.046356 19 6 0 -5.326552 -1.182508 0.197573 20 6 0 -4.909887 -0.518068 -2.097641 21 6 0 -3.111723 2.717978 1.389820 22 6 0 2.414674 -1.305516 2.351765 23 6 0 -5.757776 -0.966962 -1.100481 24 6 0 3.973997 -0.569396 0.487005 25 6 0 -2.646428 3.846124 -0.321550 26 6 0 5.148868 -0.617068 1.257301 27 6 0 4.063616 -0.130800 -0.844516 28 6 0 6.369410 -0.237075 0.722779 29 6 0 5.280093 0.251157 -1.390880 30 6 0 6.444093 0.201523 -0.609437 31 6 0 7.699324 0.594451 -1.165188 32 1 0 -1.514214 -2.006206 1.006100 33 1 0 -0.395625 1.052020 1.142286 34 1 0 -1.863908 0.442639 1.925148 35 1 0 -0.177497 -2.121944 -1.743138 36 1 0 -1.805548 -2.713078 -1.363259 37 1 0 -0.392972 -3.477287 -0.623734 38 1 0 -1.099746 1.254600 -1.370119 39 1 0 -2.897684 0.064503 -2.539339 40 1 0 -5.996019 -1.533703 0.971301 41 1 0 -5.280728 -0.363321 -3.102537 42 1 0 -3.524752 2.339804 2.311993 43 1 0 3.092289 -1.345687 3.189414 44 1 0 -2.653031 4.625862 -1.067765 45 1 0 5.117234 -0.959010 2.283913 46 1 0 3.166602 -0.091471 -1.447266 47 1 0 7.265515 -0.280500 1.328888 48 1 0 5.333189 0.588452 -2.418496 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439572 0.000000 3 F 8.767571 4.692071 0.000000 4 O 4.658364 4.301576 6.322267 0.000000 5 N 5.108089 3.684722 6.278237 2.953621 0.000000 6 N 2.568491 5.367397 8.774227 3.194533 4.851997 7 N 5.976524 4.829028 6.666132 2.816026 1.361207 8 N 7.178506 5.082627 6.571471 4.823893 2.193047 9 N 9.363178 12.914089 15.920385 9.661967 11.166621 10 C 3.884292 2.915558 5.698397 1.419153 2.504275 11 C 2.844127 3.115513 6.393705 2.409871 3.874104 12 C 3.698443 2.999346 6.427395 2.421388 1.459919 13 C 5.035829 2.384188 4.154654 2.432774 2.966005 14 C 3.930717 4.109054 6.401116 2.847124 5.074779 15 C 1.762372 4.168937 7.871468 3.062390 4.337771 16 C 5.239384 1.364727 3.600533 3.753443 3.540773 17 C 6.283137 3.627489 3.624743 2.757637 3.709141 18 C 2.548637 6.291071 10.033829 4.474228 5.706534 19 C 6.539565 2.337845 2.354393 4.885284 4.588157 20 C 7.422759 4.120085 2.365093 4.148034 4.719546 21 C 5.981416 3.908430 6.225818 4.233391 1.345241 22 C 1.721480 6.026728 10.189366 5.203840 5.913200 23 C 7.501394 3.592543 1.356987 5.004048 5.062091 24 C 3.992922 7.680573 11.211830 5.284739 6.671104 25 C 7.110315 5.484801 6.795538 4.065888 2.101847 26 C 4.711353 8.758684 12.507896 6.652170 7.795527 27 C 4.999522 8.135731 11.189469 5.024161 6.769702 28 C 6.087886 10.043480 13.630274 7.586256 8.823237 29 C 6.316026 9.503792 12.426324 6.201665 7.928264 30 C 6.785371 10.385904 13.600431 7.398432 8.888915 31 C 8.208764 11.779345 14.871016 8.626360 10.128847 32 H 2.762276 2.358597 6.096034 3.318382 4.147847 33 H 3.297610 3.916528 7.480902 2.615056 2.075504 34 H 3.437448 2.344568 6.383672 3.369264 2.062829 35 H 4.419209 4.973880 6.951879 2.569630 5.247727 36 H 4.788738 3.912147 5.466079 3.139572 5.233760 37 H 3.819758 4.608008 7.084993 3.873321 5.978558 38 H 5.249589 4.653316 6.449265 0.974583 2.466340 39 H 6.510368 4.509669 4.500620 2.341674 3.894905 40 H 6.932633 2.568342 2.615102 5.856845 5.290635 41 H 8.377715 5.202125 2.606810 4.761710 5.506903 42 H 5.885638 3.530538 6.231382 4.902864 2.134292 43 H 2.450738 6.828406 11.140529 6.246588 6.733195 44 H 8.044048 6.489460 7.318847 4.667080 3.142002 45 H 4.436666 8.715444 12.723554 7.136456 8.028703 46 H 4.944178 7.540272 10.287764 4.108417 6.128388 47 H 6.778963 10.888049 14.611929 8.619471 9.721164 48 H 7.139543 9.991751 12.564718 6.358743 8.239614 6 7 8 9 10 6 N 0.000000 7 N 5.145688 0.000000 8 N 6.999985 2.254170 0.000000 9 N 7.632225 10.784722 12.742510 0.000000 10 C 3.275697 3.027538 4.546913 10.467961 0.000000 11 C 2.509069 4.505308 5.995496 10.087277 1.572517 12 C 3.617106 2.451692 3.621760 10.499490 1.553857 13 C 4.720482 3.506846 4.505415 11.927066 1.543841 14 C 3.049203 5.455142 7.103766 10.150822 2.575554 15 C 1.297600 4.932925 6.527916 8.890209 2.581541 16 C 5.560778 4.401676 4.807778 13.009564 2.587457 17 C 5.559583 3.797856 4.840341 12.352412 2.560576 18 C 1.383206 6.048288 7.787929 6.869171 4.491019 19 C 6.890862 5.337487 5.391086 14.313936 3.880126 20 C 6.891528 4.836854 5.416890 13.709992 3.858096 21 C 6.093164 2.206006 1.326376 12.336812 3.638616 22 C 2.316465 6.521666 7.963204 7.769978 4.853261 23 C 7.437869 5.489820 5.649727 14.605088 4.341411 24 C 2.466720 6.774357 8.642453 5.395285 5.612826 25 C 6.449741 1.323839 1.358129 11.806571 4.186629 26 C 3.755006 7.950106 9.700716 4.829152 6.897992 27 C 2.856899 6.600816 8.653570 4.830547 5.694909 28 C 4.895311 8.819595 10.635566 3.506812 8.007574 29 C 4.243330 7.620660 9.686529 3.506906 6.993795 30 C 5.097972 8.678129 10.635156 2.584969 8.056228 31 C 6.492846 9.813508 11.775718 1.157085 9.376949 32 H 3.327859 5.024921 6.164077 10.957341 2.149229 33 H 2.990808 2.744271 4.154772 9.521321 2.165515 34 H 4.094678 3.318832 3.924582 11.167018 2.198438 35 H 2.847086 5.367902 7.252456 9.398617 2.862066 36 H 4.091158 5.602038 7.086204 11.132361 2.793745 37 H 3.257543 6.449788 8.053321 10.160887 3.518206 38 H 3.839646 1.968601 4.099808 9.825389 1.956438 39 H 5.352663 3.634818 5.051833 11.681927 2.729372 40 H 7.613550 6.170251 5.948342 15.137327 4.740227 41 H 7.633571 5.405908 6.000851 14.133959 4.724161 42 H 6.441426 3.234827 2.152086 12.934786 4.038438 43 H 3.358874 7.375415 8.694241 7.734217 5.868359 44 H 7.155429 2.103842 2.153662 11.973037 5.026127 45 H 4.112070 8.347904 9.938747 5.626920 7.177709 46 H 2.488746 5.870602 8.012660 5.642733 4.928692 47 H 5.856324 9.761444 11.497311 3.492423 8.979371 48 H 4.871519 7.765691 9.896992 3.492686 7.324816 11 12 13 14 15 11 C 0.000000 12 C 2.562870 0.000000 13 C 2.542602 2.549844 0.000000 14 C 1.539112 3.932192 3.092440 0.000000 15 C 1.512443 2.931498 3.901750 2.502135 0.000000 16 C 3.175166 3.132963 1.395693 3.832924 4.513289 17 C 3.590100 3.659581 1.399173 3.656007 4.952518 18 C 3.694783 4.495822 5.963838 4.306632 2.230784 19 C 4.454242 4.437494 2.456069 4.849036 5.849215 20 C 4.763907 4.830713 2.446715 4.704232 6.202966 21 C 4.950830 2.544362 3.697339 6.186158 5.468404 22 C 3.929593 4.621119 6.232996 4.777388 2.449256 23 C 5.083934 5.114100 2.797678 5.187759 6.550199 24 C 4.966529 5.627204 7.115822 5.366587 3.598127 25 C 5.704985 3.501358 4.341992 6.659685 6.191172 26 C 6.193431 6.763337 8.406727 6.637379 4.742816 27 C 5.263690 5.893956 7.156264 5.432153 4.147451 28 C 7.391489 7.899274 9.523724 7.720736 5.994357 29 C 6.629069 7.166670 8.435875 6.708360 5.534151 30 C 7.586109 8.082754 9.543955 7.758437 6.332763 31 C 8.961754 9.406646 10.848834 9.066756 7.743144 32 H 1.091129 2.836425 2.645448 2.145975 2.103941 33 H 2.800898 1.090215 3.483158 4.166457 2.590165 34 H 2.789932 1.087566 2.843582 4.266365 3.153919 35 H 2.179065 4.223525 3.566009 1.089205 2.777305 36 H 2.179224 4.270681 2.723318 1.091349 3.454935 37 H 2.165792 4.721661 4.030923 1.091917 2.717696 38 H 3.241126 2.429380 2.770525 3.812775 3.780054 39 H 3.789328 3.894713 2.135832 3.683405 4.994331 40 H 5.160766 5.121193 3.429858 5.618582 6.483056 41 H 5.644511 5.733309 3.428722 5.409234 7.058869 42 H 5.138967 2.882179 3.987447 6.456840 5.652499 43 H 4.960202 5.495633 7.229317 5.813660 3.506486 44 H 6.556415 4.484438 5.148779 7.384515 7.029111 45 H 6.372186 6.929904 8.659685 6.934398 4.868520 46 H 4.626865 5.306069 6.327807 4.689107 3.752836 47 H 8.323947 8.794981 10.499400 8.688264 6.885146 48 H 7.094609 7.600217 8.693934 7.042117 6.164236 16 17 18 19 20 16 C 0.000000 17 C 2.368707 0.000000 18 C 6.686439 6.886669 0.000000 19 C 1.385058 2.784715 8.043382 0.000000 20 C 2.755876 1.393032 8.217280 2.425510 0.000000 21 C 3.862109 4.379388 6.862966 4.641197 5.086037 22 C 6.688744 7.345596 1.372793 8.036308 8.606188 23 C 2.362200 2.383239 8.695915 1.384688 1.383745 24 C 7.974426 7.887049 1.473991 9.325229 9.252373 25 C 5.022537 4.468763 7.298879 5.721861 5.227228 26 C 9.180447 9.242917 2.513088 10.544058 10.603960 27 C 8.201086 7.698247 2.493332 9.506172 9.068851 28 C 10.387868 10.254609 3.785257 11.745860 11.629972 29 C 9.530237 8.881254 3.773284 10.820328 10.243383 30 C 10.552566 10.099814 4.284217 11.879180 11.473684 31 C 11.903000 11.326454 5.712091 13.216964 12.692492 32 H 2.755570 3.867506 4.310949 3.983230 4.835117 33 H 4.160532 4.514100 3.670176 5.495420 5.774154 34 H 2.920637 4.137068 4.827142 4.197085 5.136513 35 H 4.568425 3.868077 4.149898 5.582264 5.009351 36 H 3.365228 3.039464 5.374248 4.144432 3.872248 37 H 4.544061 4.657895 4.298273 5.502797 5.597491 38 H 4.063311 2.940325 4.997015 5.124749 4.264834 39 H 3.351129 1.081214 6.701131 3.865893 2.140898 40 H 2.152819 3.866402 8.683939 1.081747 3.410220 41 H 3.838084 2.163835 8.987395 3.400573 1.082260 42 H 3.780768 4.850015 7.133525 4.485971 5.434234 43 H 7.600664 8.380342 2.217353 8.936142 9.626667 44 H 5.915816 5.038809 8.003336 6.518126 5.710872 45 H 9.288768 9.617766 2.743282 10.652486 10.951511 46 H 7.457896 6.754197 2.688723 8.719492 8.113855 47 H 11.309234 11.277202 4.655847 12.674922 12.650610 48 H 9.879243 8.975807 4.638661 11.118013 10.307664 21 22 23 24 25 21 C 0.000000 22 C 6.903253 0.000000 23 C 5.175131 8.878151 0.000000 24 C 7.863163 2.539821 9.868413 0.000000 25 C 2.101904 7.700699 5.783859 7.998788 0.000000 26 C 8.909402 3.024505 11.164069 1.405685 9.120279 27 C 8.036995 3.783542 9.860245 1.404759 7.817551 28 C 9.953350 4.408526 12.285180 2.429821 9.952310 29 C 9.178239 4.963996 11.108677 2.430154 8.769093 30 C 10.081826 5.222654 12.267522 2.810317 9.798141 31 C 11.310003 6.626188 13.547536 4.238201 10.877485 32 H 5.001719 4.211643 4.850313 5.696870 6.106909 33 H 3.195915 3.862460 6.152964 4.706589 3.875041 34 H 2.649677 4.641584 5.128705 6.097015 4.152553 35 H 6.469154 4.914686 5.734676 4.961738 6.613196 36 H 6.227512 5.795938 4.328751 6.435991 6.694428 37 H 7.058847 4.631744 5.942234 5.362834 7.668229 38 H 3.715749 5.723439 5.167716 5.702520 3.194953 39 H 4.746055 7.349898 3.363682 7.535289 4.391170 40 H 5.154717 8.526283 2.161073 10.028242 6.467902 41 H 5.863468 9.479259 2.144804 9.928606 5.691472 42 H 1.078893 6.968982 5.250341 8.247742 3.158481 43 H 7.631624 1.078162 9.842271 2.946702 8.497920 44 H 3.144860 8.517985 6.396890 8.563032 1.079293 45 H 9.057339 2.725528 11.389471 2.165103 9.494851 46 H 7.440392 4.058564 8.973922 2.149815 7.110782 47 H 10.801928 5.062371 13.265714 3.409739 10.862761 48 H 9.505509 5.904256 11.276790 3.410272 8.870395 26 27 28 29 30 26 C 0.000000 27 C 2.414926 0.000000 28 C 1.385580 2.790053 0.000000 29 C 2.789964 1.387162 2.427455 0.000000 30 C 2.415040 2.415030 1.404545 1.402859 0.000000 31 C 3.720358 3.721181 2.454491 2.453867 1.427884 32 H 6.810981 6.168802 8.084653 7.550086 8.415384 33 H 5.791415 5.023075 6.899526 6.266745 7.111514 34 H 7.123764 6.567756 8.348366 7.878417 8.689369 35 H 6.295828 4.770662 7.245376 5.961626 7.108392 36 H 7.721689 6.433066 8.792729 7.680739 8.781784 37 H 6.513918 5.577536 7.618522 6.831799 7.763975 38 H 7.032186 5.371768 7.898962 6.458302 7.654875 39 H 8.923341 7.167306 9.829110 8.260135 9.540026 40 H 11.186175 10.318023 12.435708 11.658316 12.659626 41 H 11.307035 9.616106 12.262736 10.716263 12.000251 42 H 9.224269 8.582003 10.346997 9.777474 10.605889 43 H 2.914354 4.323428 4.248862 5.321230 5.297143 44 H 9.683174 8.233409 10.404742 9.065148 10.126328 45 H 1.082523 3.403398 2.127504 3.872355 3.388048 46 H 3.394159 1.081429 3.871470 2.141826 3.395549 47 H 2.144435 3.872757 1.082708 3.409061 2.159672 48 H 3.872820 2.146287 3.409231 1.082858 2.157896 31 32 33 34 35 31 C 0.000000 32 H 9.816679 0.000000 33 H 8.429828 3.259223 0.000000 34 H 10.051299 2.638897 1.772025 0.000000 35 H 8.352074 3.059169 4.295032 4.783031 0.000000 36 H 10.065861 2.489659 4.737257 4.558023 1.773216 37 H 9.075102 2.465283 4.861426 4.901660 1.771003 38 H 8.826178 4.055990 2.617060 3.478794 3.520047 39 H 10.698865 4.332663 4.559589 4.598187 3.579651 40 H 14.023410 4.506778 6.170868 4.678685 6.447434 41 H 13.158738 5.810904 6.624647 6.132034 5.566299 42 H 11.879264 4.963409 3.580228 2.550939 6.896042 43 H 6.629590 5.140332 4.701625 5.418521 5.968597 44 H 11.110041 7.041460 4.769964 5.203806 7.219230 45 H 4.580036 6.834144 5.978225 7.129493 6.753054 46 H 4.592997 5.620965 4.550035 6.079842 3.923437 47 H 2.678459 8.953541 7.778400 9.177408 8.259945 48 H 2.677575 8.083751 6.761167 8.407538 6.178189 36 37 38 39 40 36 H 0.000000 37 H 1.768130 0.000000 38 H 4.029971 4.842249 0.000000 39 H 3.207941 4.742089 2.452751 0.000000 40 H 4.939752 6.141319 6.101669 4.947579 0.000000 41 H 4.541291 6.303286 4.806199 2.485784 4.298557 42 H 6.480336 7.229460 4.540515 5.394964 4.786300 43 H 6.825350 5.588458 6.717439 8.407558 9.356961 44 H 7.393618 8.424136 3.724181 4.799102 7.298877 45 H 8.018948 6.720008 7.543398 9.410115 11.205250 46 H 5.621579 4.981217 4.474325 6.163807 9.585569 47 H 9.769814 8.525527 8.922934 10.879928 13.325415 48 H 7.935691 7.248471 6.551755 8.248418 12.014376 41 42 43 44 45 41 H 0.000000 42 H 6.301386 0.000000 43 H 10.519559 7.624824 0.000000 44 H 5.994751 4.172376 9.316205 0.000000 45 H 11.725456 9.250237 2.251634 10.139111 0.000000 46 H 8.612271 8.050922 4.803893 7.501026 4.298755 47 H 13.306111 11.147302 4.691694 11.322274 2.446949 48 H 10.678437 10.193521 6.341229 9.050131 4.955192 46 47 48 46 H 0.000000 47 H 4.954175 0.000000 48 H 2.469753 4.304863 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): 0.2701697 0.0615893 0.0586371 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 3072.9282090763 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 : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.02D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.02D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-127815.chk" B after Tr= 0.000018 -0.000100 -0.000041 Rot= 1.000000 -0.000077 -0.000005 0.000007 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42548268. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3533. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2063 88. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 543. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 3325 2896. Error on total polarization charges = 0.02239 SCF Done: E(RB3LYP) = -1795.82556546 A.U. after 10 cycles NFock= 10 Conv=0.35D-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 -0.000005608 0.000004150 -0.000055157 2 9 -0.000007153 0.000001052 -0.000009770 3 9 -0.000087545 -0.000012447 -0.000017018 4 8 -0.000002104 0.000006673 -0.000024594 5 7 -0.000034830 0.000063945 0.000090085 6 7 0.000010723 0.000004221 0.000018799 7 7 -0.000004892 0.000010001 -0.000020410 8 7 0.000016976 0.000011350 -0.000016966 9 7 -0.000043963 -0.000008211 0.000012025 10 6 0.000003389 -0.000056275 0.000057572 11 6 -0.000000344 0.000042094 -0.000014040 12 6 0.000002310 -0.000006896 -0.000036685 13 6 -0.000002760 0.000006569 -0.000056784 14 6 -0.000000301 -0.000008283 0.000007449 15 6 -0.000006603 -0.000006779 0.000034765 16 6 0.000024333 -0.000005175 0.000034336 17 6 0.000021233 0.000006185 0.000020466 18 6 0.000015473 0.000016222 -0.000012579 19 6 -0.000068994 -0.000004471 -0.000032652 20 6 -0.000059559 -0.000016121 -0.000003450 21 6 0.000023728 -0.000078619 -0.000021395 22 6 -0.000009754 -0.000014433 0.000014966 23 6 0.000148613 0.000022136 0.000042546 24 6 -0.000004501 -0.000008862 -0.000014644 25 6 0.000008035 0.000003984 -0.000007041 26 6 0.000004355 0.000017226 -0.000024476 27 6 -0.000008548 -0.000011711 0.000019877 28 6 -0.000036421 -0.000003870 -0.000020099 29 6 0.000013901 -0.000003356 0.000019973 30 6 -0.000001472 0.000002928 -0.000002407 31 6 0.000063005 0.000014864 -0.000020687 32 1 0.000009439 -0.000023578 0.000012457 33 1 -0.000000846 0.000007443 0.000003473 34 1 0.000002653 -0.000003931 0.000003089 35 1 -0.000003462 0.000000737 0.000004035 36 1 -0.000010386 0.000002462 -0.000008663 37 1 0.000000570 -0.000005189 -0.000010769 38 1 0.000011135 0.000022774 -0.000002506 39 1 0.000003203 0.000003666 0.000004028 40 1 0.000008861 -0.000000748 0.000003309 41 1 0.000006663 0.000003899 0.000006093 42 1 -0.000004467 0.000000060 0.000013006 43 1 0.000008230 -0.000004558 -0.000003528 44 1 -0.000004774 0.000008241 0.000005130 45 1 -0.000000647 -0.000004803 0.000016321 46 1 -0.000000697 0.000002458 -0.000004690 47 1 0.000004366 -0.000000303 0.000001444 48 1 -0.000000564 0.000003280 -0.000004235 ------------------------------------------------------------------- Cartesian Forces: Max 0.000148613 RMS 0.000026465 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000089983 RMS 0.000012124 Search for a local minimum. Step number 13 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 DE= -1.41D-07 DEPred=-1.23D-07 R= 1.15D+00 Trust test= 1.15D+00 RLast= 7.62D-03 DXMaxT set to 3.75D-01 ITU= 0 0 0 0 0 1 1 1 0 1 1 -1 0 Eigenvalues --- 0.00096 0.00250 0.00321 0.00414 0.00646 Eigenvalues --- 0.00803 0.00883 0.01220 0.01435 0.01492 Eigenvalues --- 0.01632 0.01746 0.01758 0.02013 0.02033 Eigenvalues --- 0.02050 0.02111 0.02116 0.02138 0.02145 Eigenvalues --- 0.02153 0.02156 0.02162 0.02186 0.02193 Eigenvalues --- 0.02229 0.02242 0.02280 0.02284 0.02298 Eigenvalues --- 0.02361 0.02470 0.02488 0.02905 0.03083 Eigenvalues --- 0.03662 0.04670 0.04799 0.05114 0.05411 Eigenvalues --- 0.05496 0.05566 0.05658 0.05835 0.06174 Eigenvalues --- 0.07090 0.07806 0.08716 0.09436 0.12852 Eigenvalues --- 0.14818 0.15781 0.15979 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16002 0.16006 0.16014 Eigenvalues --- 0.16023 0.16052 0.16071 0.16267 0.17295 Eigenvalues --- 0.17610 0.18941 0.19307 0.21949 0.22194 Eigenvalues --- 0.22594 0.23058 0.23569 0.23829 0.23964 Eigenvalues --- 0.24356 0.24444 0.24684 0.24915 0.24992 Eigenvalues --- 0.25005 0.25171 0.25447 0.25736 0.25941 Eigenvalues --- 0.26876 0.27009 0.28494 0.28589 0.29864 Eigenvalues --- 0.31034 0.31821 0.32155 0.33340 0.34576 Eigenvalues --- 0.34704 0.34787 0.34871 0.35026 0.35268 Eigenvalues --- 0.35313 0.35628 0.35641 0.35692 0.35776 Eigenvalues --- 0.35786 0.35826 0.35920 0.36120 0.36253 Eigenvalues --- 0.36376 0.38361 0.40987 0.41436 0.42027 Eigenvalues --- 0.42654 0.43423 0.44296 0.45165 0.45510 Eigenvalues --- 0.46397 0.46602 0.47008 0.47413 0.47480 Eigenvalues --- 0.47857 0.48279 0.48635 0.49062 0.50591 Eigenvalues --- 0.51694 0.52898 0.54102 0.58680 0.61657 Eigenvalues --- 0.62655 0.67442 1.34148 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-2.28225191D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.18025 -0.80085 -0.57026 0.19086 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00244757 RMS(Int)= 0.00000283 Iteration 2 RMS(Cart)= 0.00000474 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33040 -0.00004 0.00025 -0.00015 0.00009 3.33050 R2 3.25313 -0.00000 -0.00011 0.00000 -0.00011 3.25302 R3 2.57896 -0.00001 0.00008 -0.00004 0.00004 2.57900 R4 2.56433 0.00009 -0.00016 0.00016 0.00000 2.56434 R5 2.68181 0.00004 -0.00017 0.00012 -0.00005 2.68176 R6 1.84170 0.00002 -0.00002 0.00003 0.00001 1.84170 R7 2.57231 0.00004 -0.00009 0.00005 -0.00004 2.57227 R8 2.75885 0.00002 0.00003 0.00003 0.00006 2.75891 R9 2.54214 -0.00006 0.00003 -0.00008 -0.00004 2.54209 R10 2.45211 0.00001 -0.00004 0.00002 -0.00002 2.45209 R11 2.61388 -0.00001 0.00010 -0.00002 0.00008 2.61396 R12 2.50169 -0.00001 -0.00005 0.00000 -0.00004 2.50165 R13 2.50649 0.00003 0.00000 0.00004 0.00004 2.50653 R14 2.56649 -0.00001 0.00010 -0.00003 0.00007 2.56656 R15 2.18657 -0.00005 0.00004 -0.00003 0.00002 2.18659 R16 2.97163 -0.00001 -0.00004 -0.00003 -0.00007 2.97156 R17 2.93636 0.00000 0.00000 0.00000 0.00000 2.93637 R18 2.91744 0.00001 -0.00009 0.00003 -0.00006 2.91737 R19 2.90850 0.00001 -0.00005 0.00003 -0.00002 2.90848 R20 2.85810 0.00000 -0.00006 0.00002 -0.00004 2.85806 R21 2.06194 0.00001 -0.00002 0.00003 0.00001 2.06194 R22 2.06021 0.00000 0.00001 -0.00001 0.00000 2.06021 R23 2.05520 0.00000 -0.00000 0.00001 0.00001 2.05521 R24 2.63748 0.00002 -0.00012 0.00004 -0.00007 2.63740 R25 2.64405 -0.00002 0.00008 -0.00004 0.00005 2.64410 R26 2.05830 -0.00001 0.00002 -0.00001 0.00001 2.05831 R27 2.06235 0.00001 0.00000 0.00001 0.00002 2.06237 R28 2.06342 0.00000 0.00002 -0.00000 0.00001 2.06344 R29 2.61738 0.00003 0.00002 0.00003 0.00005 2.61743 R30 2.63245 0.00003 -0.00007 0.00004 -0.00002 2.63243 R31 2.04320 0.00000 -0.00000 -0.00000 -0.00000 2.04320 R32 2.59420 0.00001 -0.00003 0.00002 -0.00000 2.59420 R33 2.78544 -0.00001 -0.00005 -0.00000 -0.00005 2.78539 R34 2.61668 -0.00004 -0.00002 -0.00004 -0.00006 2.61662 R35 2.04421 -0.00000 0.00000 -0.00001 -0.00000 2.04420 R36 2.61490 -0.00002 0.00011 -0.00005 0.00005 2.61495 R37 2.04517 -0.00001 0.00001 -0.00001 -0.00001 2.04517 R38 2.03881 0.00001 -0.00001 0.00001 0.00000 2.03882 R39 2.03743 0.00000 -0.00002 0.00001 -0.00001 2.03742 R40 2.65636 -0.00001 0.00003 -0.00001 0.00003 2.65639 R41 2.65461 -0.00002 -0.00003 -0.00000 -0.00003 2.65458 R42 2.03957 0.00001 -0.00001 0.00001 -0.00000 2.03957 R43 2.61837 -0.00001 0.00006 -0.00003 0.00002 2.61839 R44 2.04567 0.00002 -0.00003 0.00003 0.00000 2.04567 R45 2.62136 0.00001 0.00001 0.00001 0.00002 2.62138 R46 2.04360 0.00000 0.00001 -0.00000 0.00001 2.04362 R47 2.65421 -0.00001 -0.00003 0.00000 -0.00003 2.65418 R48 2.04602 0.00001 -0.00003 0.00002 -0.00001 2.04601 R49 2.65102 -0.00001 0.00002 -0.00001 0.00000 2.65102 R50 2.04630 0.00000 -0.00003 0.00001 -0.00002 2.04628 R51 2.69831 0.00002 -0.00003 0.00002 -0.00000 2.69831 A1 1.55916 0.00001 -0.00005 0.00004 -0.00001 1.55915 A2 1.88840 0.00002 -0.00001 0.00008 0.00007 1.88847 A3 2.10585 -0.00002 0.00006 -0.00004 0.00001 2.10586 A4 1.90575 0.00001 0.00001 0.00001 0.00002 1.90577 A5 2.27157 0.00001 -0.00006 0.00004 -0.00003 2.27155 A6 1.96520 0.00001 0.00002 0.00000 0.00002 1.96522 A7 1.79814 0.00000 0.00003 -0.00001 0.00002 1.79816 A8 1.79876 0.00002 -0.00005 0.00001 -0.00005 1.79872 A9 1.87119 0.00000 0.00004 0.00002 0.00005 1.87125 A10 1.90212 -0.00001 0.00010 0.00003 0.00013 1.90225 A11 1.92527 0.00000 -0.00001 -0.00001 -0.00001 1.92526 A12 1.92195 0.00001 -0.00010 0.00004 -0.00006 1.92190 A13 1.90847 -0.00000 0.00002 -0.00001 0.00001 1.90848 A14 1.93384 -0.00000 -0.00005 -0.00007 -0.00012 1.93372 A15 1.94998 -0.00002 -0.00002 -0.00001 -0.00002 1.94996 A16 1.98263 0.00000 -0.00002 0.00005 0.00003 1.98266 A17 1.85306 0.00002 -0.00003 0.00007 0.00003 1.85309 A18 1.92261 0.00002 -0.00003 0.00007 0.00004 1.92265 A19 1.88742 -0.00001 0.00001 -0.00008 -0.00008 1.88734 A20 1.86229 -0.00001 0.00011 -0.00012 -0.00001 1.86228 A21 1.96095 0.00002 -0.00003 0.00006 0.00003 1.96097 A22 1.88631 -0.00001 -0.00004 -0.00000 -0.00004 1.88627 A23 1.87168 -0.00000 0.00005 -0.00005 0.00000 1.87168 A24 1.89722 0.00001 0.00011 0.00004 0.00015 1.89737 A25 1.94513 -0.00001 -0.00006 -0.00004 -0.00010 1.94503 A26 1.90092 0.00000 -0.00002 -0.00001 -0.00004 1.90088 A27 2.15131 -0.00001 0.00015 -0.00010 0.00004 2.15135 A28 2.10924 0.00001 -0.00006 0.00007 0.00001 2.10925 A29 2.02259 -0.00000 -0.00008 0.00004 -0.00005 2.02254 A30 1.93462 -0.00001 0.00007 -0.00002 0.00006 1.93467 A31 1.93260 -0.00000 0.00000 -0.00001 -0.00001 1.93259 A32 1.91351 0.00002 -0.00000 0.00005 0.00005 1.91356 A33 1.89924 0.00000 -0.00002 -0.00002 -0.00004 1.89920 A34 1.89503 -0.00000 -0.00005 -0.00000 -0.00005 1.89498 A35 1.88781 -0.00000 -0.00001 -0.00000 -0.00001 1.88781 A36 1.97706 -0.00000 -0.00003 0.00000 -0.00002 1.97703 A37 2.10093 -0.00002 -0.00009 -0.00004 -0.00013 2.10081 A38 2.20450 0.00002 0.00012 0.00004 0.00015 2.20465 A39 2.08508 0.00001 -0.00002 0.00000 -0.00002 2.08506 A40 2.03267 -0.00000 -0.00006 0.00002 -0.00004 2.03263 A41 2.16544 -0.00000 0.00008 -0.00002 0.00006 2.16550 A42 2.13611 -0.00000 0.00002 -0.00002 0.00001 2.13612 A43 2.06497 -0.00000 0.00010 -0.00002 0.00008 2.06505 A44 2.08206 0.00001 -0.00012 0.00003 -0.00009 2.08198 A45 1.99647 -0.00001 -0.00006 -0.00001 -0.00007 1.99640 A46 2.08310 -0.00000 -0.00004 0.00001 -0.00003 2.08307 A47 2.20362 0.00001 0.00010 -0.00001 0.00009 2.20371 A48 2.04287 -0.00001 0.00005 -0.00005 -0.00000 2.04287 A49 2.11291 -0.00000 -0.00004 -0.00002 -0.00006 2.11285 A50 2.12741 0.00001 -0.00001 0.00007 0.00006 2.12747 A51 2.06379 -0.00000 0.00007 -0.00005 0.00003 2.06382 A52 2.11859 -0.00000 -0.00004 -0.00001 -0.00005 2.11854 A53 2.10080 0.00001 -0.00003 0.00006 0.00003 2.10082 A54 1.92583 -0.00001 0.00001 -0.00000 0.00001 1.92584 A55 2.14699 0.00001 -0.00010 0.00005 -0.00005 2.14694 A56 2.21036 0.00000 0.00009 -0.00005 0.00004 2.21040 A57 1.92684 -0.00001 0.00012 -0.00004 0.00008 1.92692 A58 2.10193 0.00001 -0.00020 0.00006 -0.00014 2.10179 A59 2.25442 -0.00000 0.00008 -0.00002 0.00005 2.25447 A60 2.06556 -0.00001 0.00010 -0.00005 0.00004 2.06560 A61 2.08207 -0.00001 0.00004 -0.00005 -0.00000 2.08207 A62 2.13555 0.00002 -0.00014 0.00010 -0.00004 2.13552 A63 2.12109 -0.00000 0.00014 -0.00004 0.00010 2.12118 A64 2.09442 0.00001 -0.00006 0.00005 -0.00002 2.09441 A65 2.06767 -0.00001 -0.00007 -0.00001 -0.00008 2.06760 A66 1.99627 -0.00002 0.00001 -0.00001 0.00000 1.99627 A67 2.12700 0.00002 -0.00000 0.00003 0.00003 2.12704 A68 2.15991 0.00000 -0.00001 -0.00003 -0.00003 2.15987 A69 2.11244 0.00000 0.00003 -0.00000 0.00002 2.11247 A70 2.10131 -0.00000 0.00009 -0.00000 0.00009 2.10140 A71 2.06942 -0.00000 -0.00012 0.00000 -0.00012 2.06931 A72 2.11210 -0.00000 0.00008 -0.00001 0.00007 2.11217 A73 2.07915 0.00000 -0.00003 0.00003 0.00001 2.07916 A74 2.09193 -0.00000 -0.00005 -0.00003 -0.00008 2.09185 A75 2.09253 0.00002 0.00000 0.00003 0.00003 2.09257 A76 2.09683 -0.00001 -0.00003 -0.00003 -0.00005 2.09678 A77 2.09381 -0.00001 0.00002 -0.00000 0.00002 2.09384 A78 2.09266 0.00001 -0.00002 0.00002 -0.00001 2.09265 A79 2.09734 -0.00000 0.00003 -0.00003 -0.00000 2.09734 A80 2.09319 -0.00000 -0.00000 0.00001 0.00001 2.09319 A81 2.08895 -0.00002 -0.00001 -0.00003 -0.00004 2.08891 A82 2.09653 0.00001 0.00001 0.00003 0.00004 2.09657 A83 2.09771 0.00001 -0.00000 0.00000 0.00000 2.09771 A84 3.14117 0.00001 -0.00015 0.00019 0.00004 3.14121 A85 3.14117 -0.00000 0.00040 -0.00032 0.00008 3.14125 D1 0.00901 0.00000 0.00009 -0.00014 -0.00005 0.00896 D2 3.11306 0.00000 0.00021 -0.00021 -0.00000 3.11306 D3 -0.00570 -0.00000 -0.00004 0.00018 0.00014 -0.00557 D4 3.13290 0.00000 0.00024 0.00012 0.00036 3.13326 D5 -2.77897 0.00000 0.00045 0.00018 0.00063 -2.77834 D6 -0.69908 0.00001 0.00041 0.00026 0.00067 -0.69841 D7 1.42767 0.00001 0.00041 0.00019 0.00060 1.42827 D8 -3.14037 0.00000 0.00007 -0.00007 0.00000 -3.14037 D9 -0.00377 0.00001 -0.00020 0.00026 0.00006 -0.00371 D10 -1.00467 -0.00001 0.00028 -0.00035 -0.00007 -1.00474 D11 1.08852 0.00000 0.00036 -0.00026 0.00010 1.08862 D12 3.13542 -0.00000 0.00034 -0.00031 0.00004 3.13545 D13 2.14309 -0.00001 0.00061 -0.00075 -0.00014 2.14294 D14 -2.04691 -0.00000 0.00069 -0.00066 0.00003 -2.04688 D15 -0.00001 -0.00001 0.00067 -0.00071 -0.00003 -0.00005 D16 0.00020 -0.00001 0.00029 -0.00041 -0.00012 0.00009 D17 -3.13679 -0.00000 -0.00003 -0.00003 -0.00005 -3.13684 D18 3.13618 -0.00000 -0.00001 -0.00004 -0.00005 3.13613 D19 -0.00081 0.00001 -0.00033 0.00034 0.00001 -0.00080 D20 -0.00967 -0.00000 -0.00011 0.00006 -0.00005 -0.00972 D21 -3.11106 -0.00000 -0.00023 0.00013 -0.00009 -3.11116 D22 0.00523 0.00000 0.00007 0.00009 0.00016 0.00539 D23 -3.13429 -0.00000 -0.00007 -0.00006 -0.00013 -3.13441 D24 0.00623 -0.00000 0.00005 -0.00003 0.00002 0.00625 D25 -3.13844 -0.00000 0.00009 -0.00014 -0.00005 -3.13849 D26 0.00336 0.00001 -0.00024 0.00036 0.00012 0.00348 D27 3.14015 -0.00000 0.00009 -0.00003 0.00005 3.14020 D28 -0.00615 -0.00000 0.00012 -0.00021 -0.00009 -0.00624 D29 3.13858 -0.00000 0.00008 -0.00009 -0.00001 3.13857 D30 -0.92256 -0.00001 -0.00011 -0.00001 -0.00012 -0.92268 D31 1.26556 0.00000 -0.00018 0.00012 -0.00007 1.26550 D32 -2.97647 0.00000 -0.00009 0.00005 -0.00004 -2.97651 D33 -2.98963 -0.00000 -0.00020 -0.00008 -0.00028 -2.98991 D34 -0.80151 0.00001 -0.00028 0.00005 -0.00022 -0.80174 D35 1.23964 0.00000 -0.00018 -0.00002 -0.00019 1.23945 D36 1.16479 -0.00001 -0.00009 -0.00002 -0.00010 1.16469 D37 -2.93028 0.00000 -0.00016 0.00012 -0.00004 -2.93032 D38 -0.88912 -0.00000 -0.00006 0.00005 -0.00002 -0.88914 D39 1.14136 -0.00000 -0.00049 0.00010 -0.00040 1.14097 D40 -0.94547 -0.00000 -0.00049 0.00003 -0.00046 -0.94593 D41 -3.04067 -0.00000 -0.00049 0.00004 -0.00045 -3.04112 D42 -3.09385 -0.00000 -0.00044 0.00016 -0.00029 -3.09413 D43 1.10250 -0.00000 -0.00044 0.00009 -0.00035 1.10215 D44 -0.99269 0.00000 -0.00044 0.00010 -0.00034 -0.99303 D45 -0.98019 0.00000 -0.00052 0.00013 -0.00039 -0.98058 D46 -3.06703 0.00000 -0.00051 0.00006 -0.00045 -3.06748 D47 1.12096 0.00000 -0.00052 0.00008 -0.00044 1.12052 D48 -3.10416 0.00000 -0.00033 0.00017 -0.00016 -3.10432 D49 0.04753 0.00000 -0.00027 0.00007 -0.00020 0.04732 D50 1.12533 0.00001 -0.00038 0.00016 -0.00023 1.12510 D51 -2.00617 0.00000 -0.00032 0.00005 -0.00027 -2.00644 D52 -0.99627 -0.00001 -0.00024 0.00015 -0.00009 -0.99636 D53 2.15542 -0.00001 -0.00018 0.00005 -0.00013 2.15529 D54 1.12856 -0.00000 -0.00057 0.00033 -0.00023 1.12833 D55 -0.98111 0.00000 -0.00059 0.00038 -0.00022 -0.98133 D56 -3.06276 -0.00000 -0.00059 0.00035 -0.00023 -3.06300 D57 -1.09237 -0.00001 -0.00050 0.00021 -0.00028 -1.09265 D58 3.08115 -0.00000 -0.00052 0.00026 -0.00027 3.08088 D59 0.99950 -0.00000 -0.00052 0.00023 -0.00028 0.99921 D60 -3.12146 0.00000 -0.00061 0.00036 -0.00025 -3.12171 D61 1.05206 0.00001 -0.00064 0.00041 -0.00023 1.05182 D62 -1.02960 0.00000 -0.00063 0.00038 -0.00025 -1.02985 D63 1.92014 0.00001 0.00026 0.00012 0.00038 1.92052 D64 -1.26425 0.00001 0.00039 0.00004 0.00043 -1.26382 D65 -2.16039 0.00000 0.00019 0.00021 0.00040 -2.15999 D66 0.93840 0.00000 0.00033 0.00013 0.00045 0.93885 D67 -0.11562 -0.00000 0.00025 0.00008 0.00033 -0.11530 D68 2.98317 -0.00000 0.00038 -0.00000 0.00038 2.98355 D69 0.00682 0.00000 -0.00003 -0.00003 -0.00006 0.00676 D70 -3.13516 -0.00000 -0.00002 -0.00006 -0.00008 -3.13524 D71 3.13878 0.00000 -0.00009 0.00007 -0.00002 3.13876 D72 -0.00320 -0.00000 -0.00007 0.00003 -0.00004 -0.00324 D73 3.13524 0.00000 0.00003 0.00004 0.00007 3.13531 D74 0.00280 0.00000 0.00006 0.00003 0.00008 0.00289 D75 0.00303 -0.00000 0.00009 -0.00006 0.00003 0.00306 D76 -3.12941 -0.00000 0.00011 -0.00007 0.00004 -3.12937 D77 -3.14050 -0.00000 0.00005 -0.00004 0.00001 -3.14049 D78 0.00157 -0.00000 0.00003 -0.00003 -0.00001 0.00157 D79 0.00147 0.00000 0.00003 -0.00001 0.00002 0.00149 D80 -3.13964 0.00000 0.00001 -0.00000 0.00001 -3.13964 D81 -0.00121 0.00000 -0.00006 0.00005 -0.00001 -0.00122 D82 -3.14021 -0.00000 -0.00002 0.00001 -0.00001 -3.14022 D83 3.13114 0.00000 -0.00008 0.00006 -0.00002 3.13111 D84 -0.00786 -0.00000 -0.00004 0.00002 -0.00002 -0.00789 D85 0.00171 -0.00000 -0.00001 -0.00019 -0.00020 0.00152 D86 -3.13656 -0.00000 -0.00032 -0.00013 -0.00045 -3.13701 D87 3.14106 0.00000 0.00015 -0.00003 0.00011 3.14118 D88 0.00279 -0.00000 -0.00017 0.00003 -0.00014 0.00266 D89 -3.04489 -0.00001 -0.00422 -0.00018 -0.00440 -3.04929 D90 0.09770 -0.00001 -0.00425 -0.00018 -0.00443 0.09327 D91 0.09905 -0.00001 -0.00438 -0.00035 -0.00473 0.09432 D92 -3.04155 -0.00001 -0.00441 -0.00034 -0.00476 -3.04630 D93 -3.14148 0.00000 -0.00000 0.00001 0.00001 -3.14148 D94 0.00059 -0.00000 -0.00000 -0.00000 -0.00000 0.00059 D95 -0.00038 0.00000 0.00002 0.00001 0.00002 -0.00035 D96 -3.14148 -0.00000 0.00002 -0.00000 0.00001 -3.14147 D97 3.14138 -0.00000 0.00002 -0.00003 -0.00001 3.14136 D98 -0.00070 -0.00000 0.00002 -0.00002 -0.00000 -0.00071 D99 -0.00278 -0.00000 -0.00003 0.00001 -0.00001 -0.00279 D100 3.13832 0.00000 -0.00003 0.00002 -0.00000 3.13832 D101 -3.13669 -0.00000 -0.00023 -0.00001 -0.00024 -3.13693 D102 0.01114 -0.00000 -0.00047 -0.00001 -0.00048 0.01065 D103 0.00392 -0.00000 -0.00020 -0.00002 -0.00022 0.00370 D104 -3.13144 -0.00000 -0.00044 -0.00002 -0.00046 -3.13190 D105 3.13760 0.00000 0.00019 0.00002 0.00021 3.13781 D106 -0.00268 -0.00000 0.00016 -0.00001 0.00015 -0.00253 D107 -0.00303 0.00000 0.00016 0.00002 0.00018 -0.00285 D108 3.13988 0.00000 0.00013 -0.00001 0.00012 3.14000 D109 -0.00218 0.00000 0.00011 0.00001 0.00011 -0.00207 D110 -3.14050 -0.00000 -0.00002 -0.00001 -0.00003 -3.14054 D111 3.13329 0.00000 0.00034 0.00001 0.00035 3.13364 D112 -0.00504 0.00000 0.00021 -0.00001 0.00020 -0.00483 D113 0.00041 -0.00000 -0.00003 -0.00001 -0.00004 0.00037 D114 -3.14003 -0.00000 -0.00006 -0.00001 -0.00007 -3.14010 D115 3.14069 0.00000 0.00000 0.00001 0.00002 3.14070 D116 0.00024 0.00000 -0.00003 0.00002 -0.00001 0.00023 D117 -0.00052 0.00000 0.00003 0.00000 0.00003 -0.00049 D118 3.14144 -0.00000 -0.00003 0.00001 -0.00002 3.14141 D119 3.13781 0.00000 0.00016 0.00002 0.00018 3.13799 D120 -0.00342 0.00000 0.00010 0.00002 0.00012 -0.00330 D121 0.00139 -0.00000 -0.00007 0.00000 -0.00007 0.00133 D122 -3.14056 0.00000 -0.00001 -0.00000 -0.00001 -3.14057 D123 -3.14135 -0.00000 -0.00003 -0.00000 -0.00004 -3.14138 D124 -0.00011 0.00000 0.00002 -0.00001 0.00002 -0.00010 Item Value Threshold Converged? Maximum Force 0.000090 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.016151 0.001800 NO RMS Displacement 0.002448 0.001200 NO Predicted change in Energy=-1.137514D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750981 -1.699007 2.555770 2 9 0 -3.579750 -1.146527 1.750670 3 9 0 -7.060472 -1.207182 -1.395212 4 8 0 -0.920920 0.299046 -1.306146 5 7 0 -2.143143 2.082389 0.706169 6 7 0 1.562099 -1.011364 0.217720 7 7 0 -1.830587 2.806451 -0.403277 8 7 0 -3.452826 3.840201 0.771896 9 7 0 8.716543 0.913325 -1.615235 10 6 0 -1.589435 -0.201643 -0.158837 11 6 0 -0.887935 -1.552440 0.236053 12 6 0 -1.452856 0.829005 0.995973 13 6 0 -3.075221 -0.471616 -0.479612 14 6 0 -0.811829 -2.524281 -0.954982 15 6 0 0.483643 -1.366731 0.845724 16 6 0 -3.992305 -0.928109 0.468238 17 6 0 -3.577444 -0.276430 -1.770901 18 6 0 2.668933 -0.965548 1.046086 19 6 0 -5.326582 -1.182610 0.197333 20 6 0 -4.910098 -0.516953 -2.097530 21 6 0 -3.111548 2.717612 1.390490 22 6 0 2.414621 -1.306897 2.351214 23 6 0 -5.757947 -0.966343 -1.100520 24 6 0 3.973915 -0.569382 0.486934 25 6 0 -2.645407 3.846476 -0.320186 26 6 0 5.148044 -0.612390 1.258660 27 6 0 4.064327 -0.135171 -0.845954 28 6 0 6.368574 -0.232360 0.724104 29 6 0 5.280783 0.246818 -1.392367 30 6 0 6.444040 0.201700 -0.609540 31 6 0 7.699238 0.594669 -1.165329 32 1 0 -1.514237 -2.006582 1.005514 33 1 0 -0.395734 1.051242 1.143203 34 1 0 -1.864412 0.441767 1.925208 35 1 0 -0.178116 -2.121557 -1.744034 36 1 0 -1.805996 -2.712892 -1.363787 37 1 0 -0.393110 -3.477189 -0.624922 38 1 0 -1.099335 1.255070 -1.369434 39 1 0 -2.897986 0.065710 -2.539210 40 1 0 -5.995919 -1.534191 0.970996 41 1 0 -5.280991 -0.361625 -3.102314 42 1 0 -3.524953 2.339023 2.312325 43 1 0 3.092218 -1.347954 3.188828 44 1 0 -2.651575 4.626591 -1.066011 45 1 0 5.115918 -0.950463 2.286537 46 1 0 3.167925 -0.099314 -1.449841 47 1 0 7.264038 -0.272159 1.331394 48 1 0 5.334429 0.580630 -2.421079 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439442 0.000000 3 F 8.767608 4.692088 0.000000 4 O 4.658525 4.301533 6.322243 0.000000 5 N 5.108418 3.685203 6.278313 2.953566 0.000000 6 N 2.568509 5.367198 8.774317 3.194483 4.851671 7 N 5.976587 4.829606 6.666700 2.815980 1.361186 8 N 7.178929 5.083460 6.571723 4.823753 2.193056 9 N 9.363319 12.913990 15.920401 9.661965 11.166397 10 C 3.884422 2.915541 5.698419 1.419126 2.504322 11 C 2.844048 3.115236 6.393782 2.409868 3.874085 12 C 3.698744 2.999329 6.427222 2.421479 1.459950 13 C 5.035856 2.384159 4.154709 2.432713 2.966107 14 C 3.930500 4.108545 6.401101 2.847173 5.074764 15 C 1.762422 4.168762 7.871526 3.062377 4.337731 16 C 5.239353 1.364749 3.600553 3.753366 3.541061 17 C 6.283237 3.627471 3.624766 2.757588 3.709060 18 C 2.548656 6.290885 10.033925 4.474286 5.706272 19 C 6.539546 2.337859 2.354396 4.885244 4.588400 20 C 7.422820 4.120053 2.365117 4.147973 4.719464 21 C 5.981934 3.909030 6.225605 4.233221 1.345218 22 C 1.721422 6.026513 10.189359 5.203956 5.913260 23 C 7.501426 3.592533 1.356989 5.004031 5.062183 24 C 3.992923 7.680363 11.211911 5.284762 6.670708 25 C 7.110482 5.485574 6.796172 4.065739 2.101827 26 C 4.711411 8.757954 12.507785 6.651410 7.792848 27 C 4.999557 8.136166 11.189818 5.025236 6.771952 28 C 6.087972 10.042843 13.630153 7.585580 8.820868 29 C 6.316101 9.504164 12.426613 6.202522 7.930186 30 C 6.785484 10.385792 13.600518 7.398470 8.888633 31 C 8.208885 11.779235 14.871064 8.626374 10.128587 32 H 2.762084 2.358240 6.096167 3.318391 4.147869 33 H 3.297600 3.916269 7.480826 2.615516 2.075500 34 H 3.438138 2.344254 6.383045 3.369301 2.062859 35 H 4.419285 4.973405 6.951589 2.569595 5.247665 36 H 4.788425 3.911464 5.466047 3.139818 5.233843 37 H 3.819381 4.607613 7.085196 3.873319 5.978573 38 H 5.249520 4.653513 6.449690 0.974587 2.466196 39 H 6.510607 4.509700 4.500586 2.341727 3.894775 40 H 6.932483 2.568278 2.615177 5.856770 5.290904 41 H 8.377779 5.202091 2.606860 4.761610 5.506709 42 H 5.886303 3.530937 6.230674 4.902635 2.134244 43 H 2.450591 6.828179 11.140483 6.246813 6.733488 44 H 8.044120 6.490307 7.319812 4.666956 3.141988 45 H 4.436833 8.714370 12.723430 7.135268 8.024321 46 H 4.944245 7.541289 10.288366 4.110716 6.133160 47 H 6.779005 10.887058 14.611647 8.618377 9.717503 48 H 7.139591 9.992454 12.565120 6.360169 8.243121 6 7 8 9 10 6 N 0.000000 7 N 5.145062 0.000000 8 N 6.999591 2.254181 0.000000 9 N 7.632183 10.784003 12.742000 0.000000 10 C 3.275609 3.027629 4.546977 10.467924 0.000000 11 C 2.509137 4.505248 5.995529 10.087282 1.572480 12 C 3.616986 2.451708 3.621794 10.499628 1.553858 13 C 4.720417 3.507231 4.505622 11.927003 1.543808 14 C 3.049538 5.455177 7.103774 10.151007 2.575493 15 C 1.297591 4.932658 6.527893 8.890198 2.581516 16 C 5.560674 4.402216 4.808329 13.009480 2.587423 17 C 5.559645 3.798166 4.840248 12.352403 2.560571 18 C 1.383246 6.047669 7.787576 6.869234 4.491001 19 C 6.890839 5.338101 5.391634 14.313899 3.880131 20 C 6.891600 4.837240 5.416829 13.709983 3.858076 21 C 6.092917 2.205982 1.326399 12.336677 3.638584 22 C 2.316447 6.521399 7.963279 7.770220 4.853288 23 C 7.437934 5.490381 5.649990 14.605100 4.341431 24 C 2.466714 6.773549 8.641881 5.395374 5.612763 25 C 6.449113 1.323816 1.358164 11.805695 4.186691 26 C 3.755228 7.946810 9.697292 4.829210 6.897219 27 C 2.856617 6.602962 8.656132 4.830555 5.695750 28 C 4.895454 8.816553 10.632401 3.506859 8.006900 29 C 4.243114 7.622440 9.688776 3.506900 6.994470 30 C 5.097963 8.677368 10.634614 2.584977 8.056211 31 C 6.492814 9.812760 11.775180 1.157094 9.376917 32 H 3.327901 5.024943 6.164218 10.957329 2.149226 33 H 2.990647 2.744296 4.154753 9.521638 2.165629 34 H 4.094884 3.318843 3.924607 11.167529 2.198370 35 H 2.847693 5.367825 7.252323 9.399045 2.861947 36 H 4.091507 5.602351 7.086341 11.132677 2.793775 37 H 3.257788 6.449775 8.053395 10.160862 3.518186 38 H 3.839143 1.968495 4.099649 9.824901 1.956465 39 H 5.352860 3.634999 5.051541 11.682015 2.729462 40 H 7.613436 6.170883 5.949038 15.137221 4.740180 41 H 7.633654 5.406181 6.000586 14.133926 4.724112 42 H 6.441317 3.234790 2.152129 12.934937 4.038299 43 H 3.358874 7.375385 8.694603 7.734690 5.868455 44 H 7.154687 2.103841 2.153675 11.971805 5.026226 45 H 4.112584 8.342867 9.933176 5.626902 7.176514 46 H 2.488227 5.875703 8.018120 5.642690 4.930481 47 H 5.856518 9.757004 11.492420 3.492530 8.978293 48 H 4.871158 7.769379 9.901301 3.492674 7.325952 11 12 13 14 15 11 C 0.000000 12 C 2.562790 0.000000 13 C 2.542553 2.549713 0.000000 14 C 1.539101 3.932133 3.092306 0.000000 15 C 1.512420 2.931529 3.901700 2.502142 0.000000 16 C 3.175029 3.132851 1.395654 3.832590 4.513202 17 C 3.590199 3.659433 1.399197 3.656116 4.952566 18 C 3.694849 4.495784 5.963810 4.306928 2.230826 19 C 4.454196 4.437361 2.456093 4.848804 5.849190 20 C 4.763994 4.830516 2.446729 4.704316 6.203008 21 C 4.950811 2.544355 3.697267 6.186065 5.468458 22 C 3.929513 4.621270 6.232948 4.777336 2.449236 23 C 5.083990 5.113938 2.797731 5.187719 6.550238 24 C 4.966581 5.627117 7.115763 5.366945 3.598123 25 C 5.704946 3.501368 4.342359 6.659694 6.190947 26 C 6.193743 6.761546 8.406158 6.638947 4.743014 27 C 5.263486 5.895900 7.156853 5.431080 4.147265 28 C 7.391734 7.897796 9.523206 7.722074 5.994498 29 C 6.628889 7.168333 8.436354 6.707475 5.533999 30 C 7.586164 8.082830 9.543928 7.758733 6.332780 31 C 8.961779 9.406750 10.848785 9.066993 7.743141 32 H 1.091132 2.836268 2.645447 2.145911 2.103917 33 H 2.800775 1.090217 3.483142 4.166519 2.590056 34 H 2.789912 1.087571 2.843148 4.266247 3.154253 35 H 2.179101 4.223555 3.565710 1.089212 2.777505 36 H 2.179214 4.270622 2.723237 1.091358 3.454929 37 H 2.165823 4.721618 4.030919 1.091924 2.717633 38 H 3.241048 2.429333 2.770804 3.812863 3.779760 39 H 3.789565 3.894681 2.135902 3.683732 4.994505 40 H 5.160618 5.121010 3.429840 5.618225 6.482936 41 H 5.644615 5.733077 3.428715 5.409392 7.058913 42 H 5.138896 2.882104 3.987087 6.456629 5.652643 43 H 4.960072 5.495950 7.229297 5.813475 3.506444 44 H 6.556387 4.484457 5.149277 7.384576 7.028814 45 H 6.372842 6.926822 8.658848 6.937041 4.869004 46 H 4.626426 5.309934 6.329046 4.686555 3.752511 47 H 8.324275 8.792571 10.498562 8.690178 6.885326 48 H 7.094233 7.602971 8.694753 7.040341 6.163955 16 17 18 19 20 16 C 0.000000 17 C 2.368658 0.000000 18 C 6.686359 6.886765 0.000000 19 C 1.385083 2.784707 8.043367 0.000000 20 C 2.755823 1.393019 8.217376 2.425480 0.000000 21 C 3.862327 4.379012 6.862816 4.641307 5.085615 22 C 6.688630 7.345648 1.372790 8.036223 8.606209 23 C 2.362193 2.383271 8.695989 1.384655 1.383773 24 C 7.974314 7.887120 1.473965 9.325189 9.252452 25 C 5.023188 4.468962 7.298252 5.722607 5.227551 26 C 9.179892 9.242578 2.513145 10.543688 10.603741 27 C 8.201534 7.698840 2.493284 9.506563 9.069316 28 C 10.387365 10.254281 3.785311 11.745516 11.629748 29 C 9.530607 8.881738 3.773280 10.820656 10.243762 30 C 10.552505 10.099877 4.284273 11.879179 11.473753 31 C 11.902922 11.326477 5.712145 13.216942 12.692519 32 H 2.755465 3.867652 4.310953 3.983222 4.835260 33 H 4.160376 4.514199 3.670022 5.495273 5.774172 34 H 2.920146 4.136606 4.827484 4.196519 5.135929 35 H 4.567987 3.867900 4.150519 5.581866 5.009128 36 H 3.364776 3.039757 5.374541 4.144079 3.872464 37 H 4.543898 4.658123 4.298455 5.502758 5.597745 38 H 4.063568 2.940696 4.996572 5.125101 4.265220 39 H 3.351113 1.081213 6.701375 3.865883 2.140834 40 H 2.152805 3.866392 8.683816 1.081747 3.410225 41 H 3.838029 2.163791 8.987505 3.400554 1.082257 42 H 3.780638 4.849339 7.133567 4.485639 5.433419 43 H 7.600549 8.380422 2.217374 8.936027 9.626692 44 H 5.916601 5.039218 8.002548 6.519088 5.711479 45 H 9.287973 9.617259 2.743480 10.651971 10.951209 46 H 7.458876 6.755328 2.688681 8.720285 8.114701 47 H 11.308429 11.276612 4.655875 12.674333 12.650179 48 H 9.879899 8.976567 4.638617 11.118554 10.308234 21 22 23 24 25 21 C 0.000000 22 C 6.903493 0.000000 23 C 5.174948 8.878137 0.000000 24 C 7.862858 2.539855 9.868471 0.000000 25 C 2.101912 7.700488 5.784467 7.997916 0.000000 26 C 8.906579 3.024502 11.163854 1.405699 9.116584 27 C 8.039480 3.783696 9.860664 1.404744 7.819877 28 C 9.950836 4.408612 12.284970 2.429862 9.948834 29 C 9.180433 4.964203 11.109027 2.430198 8.771066 30 C 10.081627 5.222848 12.267594 2.810399 9.797253 31 C 11.309827 6.626401 13.547574 4.238280 10.876589 32 H 5.001762 4.211460 4.850417 5.696866 6.106989 33 H 3.195871 3.862409 6.152907 4.706479 3.875031 34 H 2.649669 4.642136 5.128101 6.097303 4.152564 35 H 6.468989 4.914978 5.734382 4.962441 6.613039 36 H 6.227431 5.795831 4.328702 6.436394 6.694702 37 H 7.058850 4.631512 5.942392 5.363065 7.668232 38 H 3.715537 5.723180 5.168138 5.701982 3.194784 39 H 4.745603 7.350108 3.363679 7.535510 4.391135 40 H 5.154940 8.526069 2.161079 10.028098 6.468745 41 H 5.862890 9.479291 2.144843 9.928703 5.691631 42 H 1.078895 6.969418 5.249687 8.247660 3.158502 43 H 7.632140 1.078156 9.842233 2.946827 8.497977 44 H 3.144864 8.517632 6.397784 8.561944 1.079292 45 H 9.052562 2.725479 11.389177 2.165171 9.489141 46 H 7.445424 4.058786 8.974684 2.149810 7.116193 47 H 10.797917 5.062367 13.265300 3.409746 10.857622 48 H 9.509431 5.904474 11.277313 3.410289 8.874530 26 27 28 29 30 26 C 0.000000 27 C 2.414867 0.000000 28 C 1.385593 2.789998 0.000000 29 C 2.789947 1.387173 2.427416 0.000000 30 C 2.415061 2.415038 1.404532 1.402861 0.000000 31 C 3.720391 3.721189 2.454506 2.453868 1.427882 32 H 6.811302 6.168508 8.084910 7.549831 8.415408 33 H 5.789169 5.025581 6.897764 6.268896 7.111704 34 H 7.122504 6.569789 8.347404 7.880236 8.689818 35 H 6.297756 4.769758 7.247063 5.960910 7.108976 36 H 7.723212 6.432222 8.794085 7.680048 8.782188 37 H 6.516083 5.575543 7.620312 6.830100 7.764089 38 H 7.030223 5.373100 7.897153 6.459335 7.654380 39 H 8.923129 7.168073 9.828896 8.260770 9.540208 40 H 11.185722 10.318290 12.435289 11.658537 12.659541 41 H 11.306889 9.616517 12.262567 10.716585 12.000317 42 H 9.221818 8.584494 10.344871 9.779727 10.605955 43 H 2.914278 4.323807 4.248990 5.321697 5.297521 44 H 9.679105 8.235663 10.400818 9.067041 10.125129 45 H 1.082523 3.403388 2.127443 3.872337 3.388015 46 H 3.394127 1.081435 3.871420 2.141794 3.395533 47 H 2.144406 3.872695 1.082701 3.409034 2.159668 48 H 3.872792 2.146287 3.409192 1.082847 2.157893 31 32 33 34 35 31 C 0.000000 32 H 9.816679 0.000000 33 H 8.430086 3.258879 0.000000 34 H 10.051775 2.638725 1.772006 0.000000 35 H 8.352573 3.059159 4.295363 4.783049 0.000000 36 H 10.066221 2.489495 4.737356 4.557716 1.773206 37 H 9.075140 2.465346 4.861374 4.901643 1.770981 38 H 8.825683 4.055971 2.617240 3.478717 3.520025 39 H 10.698995 4.332923 4.559902 4.597904 3.579683 40 H 14.023311 4.506641 6.170591 4.678064 6.446954 41 H 13.158752 5.811073 6.624677 6.131430 5.566114 42 H 11.879365 4.963367 3.580117 2.550850 6.895806 43 H 6.630014 5.140047 4.701759 5.419226 5.968808 44 H 11.108807 7.041572 4.769965 5.203822 7.219086 45 H 4.579995 6.834865 5.974307 7.126982 6.756017 46 H 4.592968 5.620417 4.554923 6.083431 3.920715 47 H 2.678510 8.953912 7.775533 9.175560 8.262214 48 H 2.677579 8.083281 6.764639 8.410279 6.176435 36 37 38 39 40 36 H 0.000000 37 H 1.768140 0.000000 38 H 4.030400 4.842244 0.000000 39 H 3.208534 4.742471 2.453181 0.000000 40 H 4.939231 6.141145 6.101977 4.947567 0.000000 41 H 4.541644 6.303618 4.806539 2.485641 4.298591 42 H 6.480005 7.229397 4.540257 5.394297 4.786086 43 H 6.825091 5.588009 6.717336 8.407819 9.356693 44 H 7.394031 8.424160 3.724066 4.799237 7.299950 45 H 8.021466 6.723863 7.540549 9.409735 11.204656 46 H 5.619438 4.977098 4.477760 6.165163 9.586207 47 H 9.771729 8.528265 8.920365 10.879451 13.324754 48 H 7.934155 7.245466 6.553941 8.249348 12.014800 41 42 43 44 45 41 H 0.000000 42 H 6.300435 0.000000 43 H 10.519598 7.625550 0.000000 44 H 5.995219 4.172399 9.316115 0.000000 45 H 11.725279 9.245867 2.251108 10.132969 0.000000 46 H 8.612993 8.055681 4.804382 7.506536 4.298797 47 H 13.305770 11.143735 4.691638 11.316567 2.446796 48 H 10.678907 10.197339 6.341766 9.054406 4.955164 46 47 48 46 H 0.000000 47 H 4.954118 0.000000 48 H 2.469689 4.304846 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): 0.2701479 0.0615895 0.0586391 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 3072.9184814158 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 : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.02D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.03D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-127815.chk" B after Tr= 0.000051 -0.000114 -0.000024 Rot= 1.000000 -0.000090 -0.000009 0.000008 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42548268. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1081. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3448 493. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1081. Iteration 1 A^-1*A deviation from orthogonality is 3.49D-15 for 1651 1447. Error on total polarization charges = 0.02239 SCF Done: E(RB3LYP) = -1795.82556566 A.U. after 10 cycles NFock= 10 Conv=0.44D-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 -0.000023668 -0.000002670 -0.000071058 2 9 -0.000015159 0.000001148 -0.000015754 3 9 -0.000083794 -0.000012620 -0.000014989 4 8 0.000013944 0.000013085 -0.000025930 5 7 -0.000031271 0.000027160 0.000091448 6 7 0.000014371 0.000001065 0.000026395 7 7 0.000013597 0.000005669 -0.000034256 8 7 0.000029522 -0.000018639 -0.000034598 9 7 -0.000061859 -0.000011977 0.000021831 10 6 -0.000002194 -0.000042851 0.000075258 11 6 -0.000001662 0.000029134 -0.000024917 12 6 0.000001492 0.000011043 -0.000034868 13 6 -0.000016166 0.000010576 -0.000095917 14 6 0.000004882 -0.000019974 -0.000009594 15 6 0.000005626 -0.000006395 0.000062329 16 6 0.000005081 -0.000014161 0.000061664 17 6 0.000019673 0.000004551 0.000023404 18 6 -0.000015416 0.000003637 -0.000023133 19 6 -0.000048414 -0.000006767 -0.000010757 20 6 -0.000070270 -0.000021444 0.000005461 21 6 0.000016639 -0.000051513 -0.000010928 22 6 0.000007972 -0.000003444 0.000029405 23 6 0.000154273 0.000032300 0.000012904 24 6 0.000017652 -0.000005254 -0.000010701 25 6 -0.000014053 0.000027755 0.000018685 26 6 0.000014625 0.000018313 -0.000024321 27 6 -0.000009682 0.000000816 -0.000013761 28 6 -0.000050478 -0.000011181 -0.000004814 29 6 0.000012472 -0.000009008 0.000036984 30 6 -0.000008109 0.000006981 -0.000013659 31 6 0.000080396 0.000016554 -0.000030006 32 1 0.000012894 -0.000018326 0.000012607 33 1 -0.000000285 0.000003467 -0.000005602 34 1 0.000004591 0.000001376 0.000001384 35 1 -0.000003750 0.000004139 0.000008243 36 1 -0.000005446 0.000003101 -0.000005799 37 1 -0.000003543 -0.000001148 -0.000007840 38 1 0.000005799 0.000018023 -0.000002259 39 1 0.000011395 0.000006049 0.000010981 40 1 0.000005349 -0.000000738 0.000001057 41 1 0.000001800 0.000002625 0.000005436 42 1 -0.000006513 0.000005981 0.000013445 43 1 0.000014153 -0.000002416 -0.000007857 44 1 -0.000003996 0.000006344 0.000003377 45 1 -0.000002414 -0.000005808 0.000017178 46 1 0.000002009 -0.000000294 0.000001622 47 1 0.000009261 0.000000201 0.000002676 48 1 -0.000001325 0.000005536 -0.000010456 ------------------------------------------------------------------- Cartesian Forces: Max 0.000154273 RMS 0.000028764 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000085972 RMS 0.000013369 Search for a local minimum. Step number 14 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 DE= -2.01D-07 DEPred=-1.14D-07 R= 1.76D+00 Trust test= 1.76D+00 RLast= 9.51D-03 DXMaxT set to 3.75D-01 ITU= 0 0 0 0 0 0 1 1 1 0 1 1 -1 0 Eigenvalues --- 0.00046 0.00259 0.00318 0.00368 0.00642 Eigenvalues --- 0.00803 0.00889 0.01223 0.01447 0.01494 Eigenvalues --- 0.01624 0.01757 0.01760 0.02017 0.02035 Eigenvalues --- 0.02050 0.02110 0.02115 0.02140 0.02151 Eigenvalues --- 0.02153 0.02156 0.02162 0.02187 0.02193 Eigenvalues --- 0.02228 0.02242 0.02280 0.02284 0.02296 Eigenvalues --- 0.02363 0.02470 0.02484 0.02903 0.03262 Eigenvalues --- 0.03680 0.04630 0.04784 0.05114 0.05420 Eigenvalues --- 0.05491 0.05605 0.05690 0.05862 0.06210 Eigenvalues --- 0.07081 0.07813 0.08739 0.09440 0.12946 Eigenvalues --- 0.14908 0.15892 0.15979 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16002 0.16005 0.16018 Eigenvalues --- 0.16024 0.16048 0.16127 0.16417 0.17304 Eigenvalues --- 0.17610 0.18872 0.19275 0.21797 0.22166 Eigenvalues --- 0.22530 0.23160 0.23571 0.23766 0.23965 Eigenvalues --- 0.24099 0.24464 0.24881 0.24985 0.25002 Eigenvalues --- 0.25078 0.25312 0.25365 0.25748 0.25851 Eigenvalues --- 0.26944 0.27069 0.28095 0.28586 0.29924 Eigenvalues --- 0.31038 0.31786 0.33135 0.33715 0.34585 Eigenvalues --- 0.34706 0.34763 0.34859 0.35053 0.35280 Eigenvalues --- 0.35380 0.35630 0.35651 0.35708 0.35760 Eigenvalues --- 0.35791 0.35831 0.36082 0.36176 0.36342 Eigenvalues --- 0.36423 0.38300 0.41011 0.41429 0.41940 Eigenvalues --- 0.42669 0.43041 0.44226 0.45187 0.45538 Eigenvalues --- 0.46314 0.46590 0.46980 0.47382 0.47580 Eigenvalues --- 0.47774 0.48256 0.48662 0.49699 0.50662 Eigenvalues --- 0.52049 0.53065 0.54119 0.59620 0.61533 Eigenvalues --- 0.64555 0.73672 1.37709 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-4.92627898D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.72334 0.37950 -0.56618 -0.53666 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00450745 RMS(Int)= 0.00000971 Iteration 2 RMS(Cart)= 0.00001625 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33050 -0.00006 0.00037 -0.00024 0.00012 3.33062 R2 3.25302 0.00002 -0.00019 0.00003 -0.00016 3.25285 R3 2.57900 -0.00002 0.00012 -0.00007 0.00005 2.57905 R4 2.56434 0.00009 -0.00021 0.00022 0.00001 2.56435 R5 2.68176 0.00004 -0.00024 0.00016 -0.00008 2.68168 R6 1.84170 0.00002 -0.00002 0.00003 0.00001 1.84171 R7 2.57227 0.00005 -0.00013 0.00008 -0.00005 2.57222 R8 2.75891 -0.00000 0.00006 0.00003 0.00009 2.75899 R9 2.54209 -0.00004 0.00003 -0.00010 -0.00007 2.54203 R10 2.45209 -0.00000 -0.00006 0.00004 -0.00002 2.45207 R11 2.61396 -0.00002 0.00016 -0.00005 0.00011 2.61406 R12 2.50165 0.00001 -0.00008 0.00002 -0.00006 2.50159 R13 2.50653 0.00001 0.00002 0.00005 0.00007 2.50660 R14 2.56656 -0.00003 0.00015 -0.00005 0.00009 2.56665 R15 2.18659 -0.00007 0.00006 -0.00004 0.00003 2.18662 R16 2.97156 0.00001 -0.00007 -0.00004 -0.00010 2.97145 R17 2.93637 0.00000 0.00000 -0.00001 -0.00001 2.93635 R18 2.91737 0.00004 -0.00015 0.00005 -0.00010 2.91728 R19 2.90848 0.00002 -0.00007 0.00003 -0.00003 2.90844 R20 2.85806 0.00001 -0.00009 0.00004 -0.00005 2.85801 R21 2.06194 0.00001 -0.00002 0.00003 0.00000 2.06195 R22 2.06021 -0.00000 0.00001 -0.00001 0.00000 2.06022 R23 2.05521 -0.00000 0.00000 0.00001 0.00001 2.05522 R24 2.63740 0.00005 -0.00018 0.00009 -0.00009 2.63731 R25 2.64410 -0.00003 0.00013 -0.00007 0.00005 2.64415 R26 2.05831 -0.00001 0.00003 -0.00001 0.00002 2.05833 R27 2.06237 0.00001 0.00001 0.00001 0.00002 2.06239 R28 2.06344 -0.00000 0.00002 -0.00001 0.00002 2.06346 R29 2.61743 0.00001 0.00004 0.00002 0.00006 2.61749 R30 2.63243 0.00003 -0.00010 0.00007 -0.00003 2.63239 R31 2.04320 0.00000 -0.00000 0.00000 0.00000 2.04320 R32 2.59420 0.00001 -0.00004 0.00004 -0.00000 2.59420 R33 2.78539 0.00001 -0.00008 0.00001 -0.00006 2.78533 R34 2.61662 -0.00002 -0.00005 -0.00003 -0.00008 2.61654 R35 2.04420 -0.00000 0.00001 -0.00001 -0.00000 2.04420 R36 2.61495 -0.00004 0.00016 -0.00009 0.00007 2.61502 R37 2.04517 -0.00000 0.00001 -0.00001 -0.00001 2.04516 R38 2.03882 0.00001 -0.00001 0.00001 0.00000 2.03882 R39 2.03742 0.00000 -0.00003 0.00001 -0.00002 2.03740 R40 2.65639 -0.00001 0.00006 -0.00001 0.00005 2.65643 R41 2.65458 -0.00000 -0.00003 -0.00000 -0.00004 2.65454 R42 2.03957 0.00000 -0.00001 0.00001 0.00000 2.03957 R43 2.61839 -0.00003 0.00008 -0.00005 0.00003 2.61842 R44 2.04567 0.00002 -0.00004 0.00004 -0.00000 2.04567 R45 2.62138 0.00000 0.00002 0.00001 0.00003 2.62141 R46 2.04362 -0.00000 0.00002 -0.00001 0.00001 2.04363 R47 2.65418 0.00000 -0.00004 0.00001 -0.00003 2.65415 R48 2.04601 0.00001 -0.00004 0.00002 -0.00002 2.04598 R49 2.65102 -0.00001 0.00003 -0.00002 0.00000 2.65103 R50 2.04628 0.00001 -0.00005 0.00002 -0.00003 2.04626 R51 2.69831 0.00002 -0.00004 0.00003 -0.00001 2.69830 A1 1.55915 0.00001 -0.00008 0.00006 -0.00002 1.55913 A2 1.88847 0.00001 0.00003 0.00000 0.00003 1.88850 A3 2.10586 -0.00002 0.00009 -0.00003 0.00006 2.10592 A4 1.90577 0.00001 0.00000 0.00001 0.00002 1.90579 A5 2.27155 0.00001 -0.00010 0.00002 -0.00008 2.27147 A6 1.96522 0.00001 0.00003 -0.00000 0.00003 1.96526 A7 1.79816 -0.00001 0.00005 0.00000 0.00005 1.79821 A8 1.79872 0.00003 -0.00009 0.00006 -0.00003 1.79869 A9 1.87125 -0.00000 0.00008 -0.00003 0.00006 1.87130 A10 1.90225 -0.00001 0.00022 -0.00009 0.00013 1.90238 A11 1.92526 0.00000 -0.00001 -0.00004 -0.00005 1.92521 A12 1.92190 0.00001 -0.00016 0.00013 -0.00003 1.92186 A13 1.90848 -0.00000 0.00002 0.00003 0.00005 1.90853 A14 1.93372 0.00000 -0.00015 0.00000 -0.00015 1.93357 A15 1.94996 -0.00001 -0.00002 -0.00001 -0.00003 1.94993 A16 1.98266 0.00000 -0.00001 0.00005 0.00005 1.98271 A17 1.85309 0.00001 -0.00005 0.00009 0.00005 1.85314 A18 1.92265 0.00001 -0.00002 0.00006 0.00004 1.92269 A19 1.88734 -0.00000 -0.00003 -0.00008 -0.00010 1.88724 A20 1.86228 -0.00001 0.00013 -0.00014 -0.00001 1.86227 A21 1.96097 0.00001 -0.00004 0.00003 -0.00000 1.96097 A22 1.88627 -0.00001 -0.00005 -0.00001 -0.00006 1.88621 A23 1.87168 -0.00000 0.00005 -0.00004 0.00001 1.87168 A24 1.89737 -0.00000 0.00020 0.00001 0.00021 1.89758 A25 1.94503 -0.00000 -0.00013 0.00000 -0.00012 1.94491 A26 1.90088 0.00000 -0.00004 -0.00000 -0.00004 1.90084 A27 2.15135 -0.00000 0.00020 -0.00012 0.00008 2.15143 A28 2.10925 0.00000 -0.00007 0.00006 -0.00001 2.10924 A29 2.02254 0.00000 -0.00012 0.00006 -0.00006 2.02248 A30 1.93467 -0.00001 0.00012 -0.00003 0.00009 1.93476 A31 1.93259 -0.00000 -0.00000 -0.00002 -0.00002 1.93257 A32 1.91356 0.00001 0.00001 0.00005 0.00006 1.91362 A33 1.89920 0.00000 -0.00004 -0.00002 -0.00005 1.89915 A34 1.89498 0.00000 -0.00009 0.00001 -0.00007 1.89491 A35 1.88781 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0.00004 2.10086 A54 1.92584 -0.00002 0.00003 -0.00003 -0.00000 1.92584 A55 2.14694 0.00002 -0.00015 0.00009 -0.00007 2.14687 A56 2.21040 -0.00000 0.00013 -0.00006 0.00007 2.21047 A57 1.92692 -0.00002 0.00020 -0.00007 0.00012 1.92704 A58 2.10179 0.00002 -0.00032 0.00010 -0.00021 2.10158 A59 2.25447 -0.00000 0.00012 -0.00003 0.00009 2.25456 A60 2.06560 -0.00002 0.00014 -0.00009 0.00006 2.06566 A61 2.08207 -0.00001 0.00005 -0.00006 -0.00000 2.08206 A62 2.13552 0.00003 -0.00020 0.00015 -0.00005 2.13546 A63 2.12118 -0.00001 0.00021 -0.00005 0.00016 2.12135 A64 2.09441 0.00001 -0.00008 0.00004 -0.00004 2.09437 A65 2.06760 0.00000 -0.00013 0.00000 -0.00013 2.06747 A66 1.99627 -0.00002 0.00000 -0.00004 -0.00004 1.99624 A67 2.12704 0.00001 0.00002 0.00005 0.00006 2.12710 A68 2.15987 0.00000 -0.00002 -0.00000 -0.00002 2.15985 A69 2.11247 -0.00000 0.00004 -0.00000 0.00004 2.11251 A70 2.10140 -0.00000 0.00017 -0.00001 0.00016 2.10156 A71 2.06931 0.00000 -0.00022 0.00002 -0.00020 2.06911 A72 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-3.04164 D42 -3.09413 -0.00000 -0.00056 0.00025 -0.00031 -3.09444 D43 1.10215 -0.00000 -0.00061 0.00023 -0.00038 1.10177 D44 -0.99303 -0.00000 -0.00061 0.00022 -0.00039 -0.99343 D45 -0.98058 0.00001 -0.00074 0.00037 -0.00037 -0.98095 D46 -3.06748 0.00001 -0.00079 0.00035 -0.00044 -3.06792 D47 1.12052 0.00001 -0.00079 0.00034 -0.00045 1.12007 D48 -3.10432 0.00001 -0.00041 0.00023 -0.00018 -3.10450 D49 0.04732 0.00000 -0.00037 0.00013 -0.00023 0.04709 D50 1.12510 0.00001 -0.00052 0.00027 -0.00024 1.12486 D51 -2.00644 0.00001 -0.00047 0.00017 -0.00030 -2.00674 D52 -0.99636 -0.00001 -0.00023 0.00009 -0.00014 -0.99650 D53 2.15529 -0.00001 -0.00019 -0.00001 -0.00020 2.15509 D54 1.12833 -0.00000 -0.00079 0.00043 -0.00036 1.12797 D55 -0.98133 0.00000 -0.00082 0.00048 -0.00034 -0.98166 D56 -3.06300 -0.00000 -0.00081 0.00046 -0.00036 -3.06335 D57 -1.09265 -0.00000 -0.00075 0.00031 -0.00043 -1.09308 D58 3.08088 -0.00000 -0.00078 0.00037 -0.00041 3.08047 D59 0.99921 -0.00000 -0.00077 0.00034 -0.00043 0.99878 D60 -3.12171 0.00001 -0.00087 0.00049 -0.00039 -3.12210 D61 1.05182 0.00001 -0.00091 0.00054 -0.00036 1.05146 D62 -1.02985 0.00001 -0.00090 0.00052 -0.00038 -1.03023 D63 1.92052 0.00001 0.00045 0.00006 0.00051 1.92103 D64 -1.26382 0.00000 0.00064 -0.00006 0.00058 -1.26324 D65 -2.15999 0.00000 0.00040 0.00014 0.00054 -2.15945 D66 0.93885 -0.00000 0.00059 0.00002 0.00061 0.93946 D67 -0.11530 -0.00000 0.00043 0.00001 0.00044 -0.11486 D68 2.98355 -0.00000 0.00062 -0.00012 0.00050 2.98405 D69 0.00676 0.00000 -0.00008 -0.00003 -0.00010 0.00665 D70 -3.13524 -0.00000 -0.00006 -0.00006 -0.00012 -3.13535 D71 3.13876 0.00000 -0.00012 0.00007 -0.00005 3.13871 D72 -0.00324 0.00000 -0.00010 0.00004 -0.00006 -0.00330 D73 3.13531 -0.00000 0.00008 0.00003 0.00011 3.13542 D74 0.00289 -0.00000 0.00011 0.00001 0.00013 0.00301 D75 0.00306 -0.00000 0.00012 -0.00007 0.00005 0.00311 D76 -3.12937 -0.00000 0.00015 -0.00008 0.00007 -3.12930 D77 -3.14049 -0.00000 0.00006 -0.00003 0.00003 -3.14047 D78 0.00157 -0.00000 0.00003 -0.00003 -0.00000 0.00157 D79 0.00149 0.00000 0.00004 -0.00000 0.00004 0.00153 D80 -3.13964 0.00000 0.00001 -0.00000 0.00001 -3.13962 D81 -0.00122 0.00000 -0.00008 0.00006 -0.00002 -0.00125 D82 -3.14022 -0.00000 -0.00002 0.00000 -0.00002 -3.14024 D83 3.13111 0.00000 -0.00011 0.00007 -0.00004 3.13108 D84 -0.00789 0.00000 -0.00005 0.00002 -0.00003 -0.00792 D85 0.00152 0.00000 -0.00022 0.00003 -0.00019 0.00133 D86 -3.13701 -0.00000 -0.00070 -0.00007 -0.00077 -3.13778 D87 3.14118 0.00000 0.00020 0.00009 0.00029 3.14147 D88 0.00266 -0.00000 -0.00028 -0.00002 -0.00030 0.00236 D89 -3.04929 -0.00001 -0.00789 -0.00014 -0.00803 -3.05732 D90 0.09327 -0.00001 -0.00797 -0.00011 -0.00807 0.08520 D91 0.09432 -0.00001 -0.00833 -0.00019 -0.00852 0.08580 D92 -3.04630 -0.00001 -0.00840 -0.00016 -0.00856 -3.05487 D93 -3.14148 0.00000 -0.00001 0.00002 0.00002 -3.14146 D94 0.00059 -0.00000 0.00000 -0.00001 -0.00000 0.00059 D95 -0.00035 0.00000 0.00002 0.00002 0.00004 -0.00031 D96 -3.14147 -0.00000 0.00003 -0.00001 0.00002 -3.14145 D97 3.14136 -0.00000 0.00003 -0.00005 -0.00002 3.14134 D98 -0.00071 -0.00000 0.00002 -0.00002 -0.00000 -0.00071 D99 -0.00279 -0.00000 -0.00003 0.00000 -0.00003 -0.00282 D100 3.13832 0.00000 -0.00004 0.00003 -0.00001 3.13831 D101 -3.13693 -0.00000 -0.00044 0.00001 -0.00043 -3.13737 D102 0.01065 -0.00000 -0.00088 0.00002 -0.00087 0.00978 D103 0.00370 -0.00000 -0.00037 -0.00002 -0.00039 0.00331 D104 -3.13190 -0.00000 -0.00081 -0.00002 -0.00083 -3.13272 D105 3.13781 -0.00000 0.00037 -0.00001 0.00036 3.13817 D106 -0.00253 -0.00000 0.00029 -0.00004 0.00026 -0.00228 D107 -0.00285 0.00000 0.00030 0.00002 0.00032 -0.00252 D108 3.14000 0.00000 0.00022 -0.00001 0.00022 3.14022 D109 -0.00207 0.00000 0.00020 0.00001 0.00021 -0.00186 D110 -3.14054 -0.00000 -0.00005 -0.00001 -0.00006 -3.14060 D111 3.13364 0.00000 0.00063 0.00000 0.00063 3.13427 D112 -0.00483 0.00000 0.00038 -0.00001 0.00037 -0.00447 D113 0.00037 -0.00000 -0.00006 -0.00001 -0.00007 0.00030 D114 -3.14010 -0.00000 -0.00012 -0.00001 -0.00013 -3.14023 D115 3.14070 0.00000 0.00002 0.00002 0.00004 3.14074 D116 0.00023 0.00000 -0.00004 0.00002 -0.00002 0.00021 D117 -0.00049 0.00000 0.00005 0.00000 0.00006 -0.00043 D118 3.14141 -0.00000 -0.00004 0.00000 -0.00004 3.14137 D119 3.13799 0.00000 0.00030 0.00002 0.00032 3.13831 D120 -0.00330 0.00000 0.00020 0.00002 0.00022 -0.00307 D121 0.00133 -0.00000 -0.00012 0.00000 -0.00012 0.00120 D122 -3.14057 0.00000 -0.00003 0.00000 -0.00002 -3.14060 D123 -3.14138 -0.00000 -0.00006 -0.00000 -0.00007 -3.14145 D124 -0.00010 0.00000 0.00004 -0.00000 0.00003 -0.00006 Item Value Threshold Converged? Maximum Force 0.000086 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.029765 0.001800 NO RMS Displacement 0.004508 0.001200 NO Predicted change in Energy=-1.627368D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750976 -1.701873 2.554342 2 9 0 -3.579557 -1.148213 1.749991 3 9 0 -7.060863 -1.205377 -1.395336 4 8 0 -0.921119 0.299651 -1.306026 5 7 0 -2.142709 2.081900 0.707477 6 7 0 1.562040 -1.011435 0.217075 7 7 0 -1.829980 2.806527 -0.401518 8 7 0 -3.451676 3.840199 0.774450 9 7 0 8.716407 0.913665 -1.615431 10 6 0 -1.589452 -0.201731 -0.158966 11 6 0 -0.888038 -1.552782 0.234990 12 6 0 -1.452819 0.828080 0.996575 13 6 0 -3.075265 -0.471303 -0.479710 14 6 0 -0.812259 -2.523884 -0.956645 15 6 0 0.483606 -1.367637 0.844616 16 6 0 -3.992268 -0.928518 0.467798 17 6 0 -3.577702 -0.274895 -1.770762 18 6 0 2.668856 -0.966200 1.045592 19 6 0 -5.326673 -1.182556 0.196918 20 6 0 -4.910438 -0.514899 -2.097367 21 6 0 -3.110747 2.717055 1.392311 22 6 0 2.414457 -1.309216 2.350266 23 6 0 -5.758242 -0.965058 -1.100615 24 6 0 3.973781 -0.569433 0.486819 25 6 0 -2.644314 3.846837 -0.317734 26 6 0 5.146483 -0.603809 1.261189 27 6 0 4.065707 -0.143370 -0.848571 28 6 0 6.367007 -0.223728 0.726609 29 6 0 5.282149 0.238664 -1.395027 30 6 0 6.443976 0.201908 -0.609643 31 6 0 7.699137 0.594938 -1.165459 32 1 0 -1.514282 -2.007415 1.004213 33 1 0 -0.395713 1.050007 1.144396 34 1 0 -1.864787 0.440237 1.925382 35 1 0 -0.178954 -2.120647 -1.745776 36 1 0 -1.806580 -2.712394 -1.365156 37 1 0 -0.393243 -3.476951 -0.627390 38 1 0 -1.099108 1.255817 -1.368436 39 1 0 -2.898420 0.067786 -2.538986 40 1 0 -5.995845 -1.534741 0.970447 41 1 0 -5.281410 -0.358587 -3.101965 42 1 0 -3.524218 2.337928 2.313898 43 1 0 3.091987 -1.351701 3.187849 44 1 0 -2.650251 4.627436 -1.063056 45 1 0 5.113374 -0.934712 2.291364 46 1 0 3.170466 -0.113959 -1.454535 47 1 0 7.261260 -0.256808 1.336061 48 1 0 5.336868 0.566012 -2.425742 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439261 0.000000 3 F 8.767627 4.692104 0.000000 4 O 4.658803 4.301493 6.322147 0.000000 5 N 5.108939 3.685783 6.278236 2.953454 0.000000 6 N 2.568530 5.366988 8.774505 3.194506 4.851225 7 N 5.976965 4.830112 6.666722 2.815775 1.361160 8 N 7.179474 5.084514 6.572065 4.823647 2.193056 9 N 9.363554 12.913874 15.920460 9.662022 11.166069 10 C 3.884593 2.915555 5.698443 1.419085 2.504354 11 C 2.843938 3.114992 6.393937 2.409842 3.874062 12 C 3.699191 2.999397 6.427001 2.421552 1.459997 13 C 5.035861 2.384132 4.154784 2.432594 2.966128 14 C 3.930195 4.108075 6.401247 2.847151 5.074706 15 C 1.762487 4.168590 7.871641 3.062412 4.337700 16 C 5.239285 1.364776 3.600583 3.753239 3.541317 17 C 6.283330 3.627449 3.624797 2.757447 3.708821 18 C 2.548687 6.290626 10.034081 4.474417 5.705822 19 C 6.539492 2.337869 2.354401 4.885150 4.588570 20 C 7.422864 4.120011 2.365150 4.147816 4.719199 21 C 5.982486 3.909990 6.225742 4.233123 1.345182 22 C 1.721336 6.026148 10.189309 5.204132 5.913221 23 C 7.501435 3.592515 1.356995 5.003943 5.062137 24 C 3.992936 7.680072 11.212060 5.284851 6.670060 25 C 7.110907 5.486410 6.796470 4.065544 2.101825 26 C 4.711525 8.756659 12.507530 6.650010 7.787936 27 C 4.999619 8.137094 11.190504 5.027322 6.776249 28 C 6.088130 10.041719 13.629893 7.584346 8.816550 29 C 6.316227 9.504967 12.427196 6.204206 7.933887 30 C 6.785679 10.385660 13.600678 7.398590 8.888214 31 C 8.209093 11.779107 14.871166 8.626457 10.128222 32 H 2.761820 2.357918 6.096365 3.318373 4.147947 33 H 3.297830 3.916093 7.480724 2.616038 2.075499 34 H 3.438959 2.344008 6.382352 3.369313 2.062908 35 H 4.419407 4.972939 6.951346 2.569443 5.247494 36 H 4.787975 3.910786 5.466215 3.140057 5.233932 37 H 3.818842 4.607337 7.085686 3.873232 5.978572 38 H 5.249660 4.653662 6.449862 0.974591 2.465955 39 H 6.510896 4.509758 4.500535 2.341724 3.894519 40 H 6.932262 2.568178 2.615277 5.856634 5.291115 41 H 8.377822 5.202046 2.606932 4.761387 5.506293 42 H 5.886857 3.531888 6.230673 4.902504 2.134175 43 H 2.450364 6.827763 11.140348 6.247151 6.733788 44 H 8.044505 6.491145 7.320219 4.666760 3.141997 45 H 4.437140 8.712389 12.723092 7.133021 8.016196 46 H 4.944340 7.543307 10.289548 4.115118 6.142143 47 H 6.779101 10.885277 14.611075 8.616356 9.710783 48 H 7.139674 9.993896 12.565958 6.362949 8.249791 6 7 8 9 10 6 N 0.000000 7 N 5.144443 0.000000 8 N 6.999026 2.254169 0.000000 9 N 7.632107 10.783450 12.741208 0.000000 10 C 3.275505 3.027590 4.547124 10.467862 0.000000 11 C 2.509235 4.505105 5.995623 10.087259 1.572425 12 C 3.616741 2.451768 3.621826 10.499670 1.553851 13 C 4.720366 3.507281 4.505957 11.926925 1.543757 14 C 3.049987 5.455016 7.103855 10.151169 2.575405 15 C 1.297578 4.932461 6.527857 8.890174 2.581488 16 C 5.560582 4.402472 4.809047 13.009377 2.587387 17 C 5.559760 3.797963 4.840246 12.352405 2.560542 18 C 1.383303 6.047076 7.786906 6.869338 4.490942 19 C 6.890868 5.338331 5.392330 14.313870 3.880141 20 C 6.891746 4.837044 5.416844 13.709995 3.858033 21 C 6.092434 2.205944 1.326437 12.336138 3.638696 22 C 2.316417 6.521265 7.963114 7.770619 4.853252 23 C 7.438077 5.490431 5.650364 14.605140 4.341449 24 C 2.466702 6.772731 8.640890 5.395511 5.612647 25 C 6.448429 1.323784 1.358214 11.804809 4.186747 26 C 3.755604 7.941412 9.690947 4.829288 6.895747 27 C 2.856132 6.607638 8.661066 4.830570 5.697349 28 C 4.895693 8.811680 10.626586 3.506921 8.005621 29 C 4.242738 7.626490 9.693162 3.506898 6.995763 30 C 5.097937 8.676734 10.633758 2.584985 8.056178 31 C 6.492749 9.812176 11.774362 1.157109 9.376865 32 H 3.327960 5.024916 6.164484 10.957291 2.149215 33 H 2.990362 2.744510 4.154629 9.521868 2.165783 34 H 4.094973 3.318886 3.924615 11.167952 2.198281 35 H 2.848543 5.367492 7.252168 9.399547 2.861768 36 H 4.091982 5.602467 7.086658 11.133023 2.793827 37 H 3.258070 6.449599 8.053561 10.160682 3.518153 38 H 3.838748 1.968198 4.099459 9.824583 1.956452 39 H 5.353157 3.634699 5.051341 11.682152 2.729566 40 H 7.613347 6.171169 5.949889 15.137101 4.740125 41 H 7.633809 5.405805 6.000360 14.133905 4.724023 42 H 6.440879 3.234735 2.152203 12.934491 4.038346 43 H 3.358871 7.375648 8.694817 7.735470 5.868515 44 H 7.153950 2.103850 2.153707 11.970720 5.026284 45 H 4.113458 8.334186 9.922746 5.626845 7.174208 46 H 2.487323 5.885791 8.028481 5.642638 4.933865 47 H 5.856850 9.749556 11.483373 3.492673 8.976260 48 H 4.870539 7.776960 9.909593 3.492671 7.328139 11 12 13 14 15 11 C 0.000000 12 C 2.562712 0.000000 13 C 2.542510 2.549538 0.000000 14 C 1.539083 3.932054 3.092208 0.000000 15 C 1.512392 2.931553 3.901643 2.502142 0.000000 16 C 3.174925 3.132737 1.395604 3.832321 4.513121 17 C 3.590311 3.659212 1.399226 3.656283 4.952626 18 C 3.694949 4.495559 5.963757 4.307377 2.230888 19 C 4.454211 4.437213 2.456124 4.848690 5.849197 20 C 4.764115 4.830238 2.446747 4.704501 6.203074 21 C 4.950892 2.544319 3.697478 6.186120 5.468459 22 C 3.929400 4.621292 6.232809 4.777319 2.449200 23 C 5.084108 5.113728 2.797800 5.187814 6.550318 24 C 4.966656 5.626800 7.115677 5.367462 3.598120 25 C 5.704901 3.501423 4.342613 6.659633 6.190773 26 C 6.194278 6.758041 8.405084 6.641693 4.743352 27 C 5.263092 5.899357 7.158008 5.428912 4.146946 28 C 7.392141 7.894863 9.522237 7.724372 5.994736 29 C 6.628532 7.171260 8.437311 6.705644 5.533735 30 C 7.586223 8.082785 9.543901 7.759079 6.332800 31 C 8.961782 9.406755 10.848726 9.067222 7.743126 32 H 1.091135 2.836171 2.645437 2.145819 2.103887 33 H 2.800699 1.090219 3.483117 4.166603 2.589994 34 H 2.789908 1.087576 2.842645 4.266135 3.154585 35 H 2.179153 4.223532 3.565373 1.089222 2.777795 36 H 2.179194 4.270583 2.723246 1.091371 3.454912 37 H 2.165860 4.721573 4.031001 1.091934 2.717512 38 H 3.240950 2.429269 2.770915 3.812872 3.779563 39 H 3.789831 3.894612 2.136003 3.684104 4.994727 40 H 5.160515 5.120809 3.429817 5.617976 6.482826 41 H 5.644740 5.732740 3.428702 5.409640 7.058972 42 H 5.138962 2.881956 3.987177 6.456654 5.652667 43 H 4.959880 5.496216 7.229183 5.813259 3.506372 44 H 6.556326 4.484532 5.149569 7.384505 7.028596 45 H 6.373981 6.920897 8.657218 6.941770 4.869832 46 H 4.625599 5.316968 6.331440 4.681638 3.751936 47 H 8.324840 8.787912 10.496989 8.693552 6.885641 48 H 7.093535 7.607943 8.696381 7.036865 6.163473 16 17 18 19 20 16 C 0.000000 17 C 2.368594 0.000000 18 C 6.686242 6.886889 0.000000 19 C 1.385117 2.784693 8.043354 0.000000 20 C 2.755755 1.393003 8.217515 2.425440 0.000000 21 C 3.862902 4.378909 6.862244 4.641796 5.085496 22 C 6.688403 7.345656 1.372790 8.036047 8.606187 23 C 2.362185 2.383313 8.696102 1.384611 1.383810 24 C 7.974160 7.887225 1.473933 9.325149 9.252585 25 C 5.023750 4.468913 7.297518 5.723174 5.227538 26 C 9.178871 9.241878 2.513254 10.542990 10.603276 27 C 8.202453 7.699963 2.493210 9.507353 9.070210 28 C 10.386447 10.253619 3.785410 11.744874 11.629289 29 C 9.531381 8.882672 3.773277 10.821333 10.244509 30 C 10.552437 10.099979 4.284368 11.879203 11.473877 31 C 11.902831 11.326521 5.712235 13.216932 12.692579 32 H 2.755390 3.867792 4.310972 3.983271 4.835419 33 H 4.160235 4.514263 3.669665 5.495128 5.774141 34 H 2.919626 4.136058 4.827630 4.195915 5.135249 35 H 4.567543 3.867676 4.151446 5.581495 5.008891 36 H 3.364396 3.040196 5.374981 4.143855 3.872861 37 H 4.543889 4.658459 4.298743 5.502950 5.598181 38 H 4.063674 2.940811 4.996243 5.125261 4.265326 39 H 3.351100 1.081213 6.701708 3.865868 2.140739 40 H 2.152785 3.866375 8.683659 1.081745 3.410230 41 H 3.837957 2.163729 8.987666 3.400529 1.082253 42 H 3.781115 4.849139 7.133024 4.486007 5.433184 43 H 7.600291 8.380458 2.217412 8.935778 9.626658 44 H 5.917191 5.039232 8.001754 6.519722 5.711554 45 H 9.286450 9.616186 2.743831 10.650950 10.950526 46 H 7.460806 6.757490 2.688598 8.721845 8.116341 47 H 11.306943 11.275449 4.655940 12.673228 12.649318 48 H 9.881243 8.978067 4.638547 11.119665 10.309388 21 22 23 24 25 21 C 0.000000 22 C 6.903363 0.000000 23 C 5.175120 8.878065 0.000000 24 C 7.862025 2.539921 9.868573 0.000000 25 C 2.101956 7.700277 5.784790 7.996869 0.000000 26 C 8.900965 3.024509 11.163407 1.405724 9.110311 27 C 8.043946 3.783964 9.861475 1.404723 7.824827 28 C 9.945812 4.408763 12.284542 2.429926 9.943040 29 C 9.184354 4.964555 11.109719 2.430266 8.775436 30 C 10.080997 5.223177 12.267722 2.810527 9.796312 31 C 11.309250 6.626761 13.547651 4.238403 10.875682 32 H 5.001993 4.211215 4.850568 5.696869 6.107109 33 H 3.195609 3.862267 6.152828 4.706109 3.875086 34 H 2.649619 4.642525 5.127427 6.097357 4.152609 35 H 6.468877 4.915461 5.734116 4.963462 6.612729 36 H 6.227631 5.795724 4.328834 6.436976 6.694954 37 H 7.059017 4.631273 5.942791 5.363396 7.668186 38 H 3.715323 5.723048 5.168321 5.701553 3.194530 39 H 4.745398 7.350345 3.363668 7.535827 4.390873 40 H 5.155534 8.525723 2.161085 10.027919 6.469432 41 H 5.862582 9.479287 2.144896 9.928866 5.691380 42 H 1.078897 6.969279 5.249712 8.246875 3.158563 43 H 7.632342 1.078146 9.842102 2.947044 8.498180 44 H 3.144906 8.517386 6.398204 8.560803 1.079294 45 H 9.043222 2.725413 11.388525 2.165291 9.479047 46 H 7.454717 4.059149 8.976161 2.149797 7.126843 47 H 10.790067 5.062378 13.264480 3.409760 10.848748 48 H 9.516654 5.904847 11.278369 3.410316 8.882949 26 27 28 29 30 26 C 0.000000 27 C 2.414781 0.000000 28 C 1.385610 2.789915 0.000000 29 C 2.789919 1.387189 2.427357 0.000000 30 C 2.415094 2.415050 1.404514 1.402862 0.000000 31 C 3.720438 3.721200 2.454528 2.453867 1.427877 32 H 6.811896 6.167961 8.085376 7.549350 8.415433 33 H 5.784867 5.029944 6.894296 6.272564 7.111770 34 H 7.119627 6.573140 8.345078 7.883174 8.690149 35 H 6.301025 4.767783 7.249868 5.959280 7.109730 36 H 7.725860 6.430436 8.796389 7.678523 8.782690 37 H 6.519988 5.571707 7.623500 6.826795 7.764141 38 H 7.027129 5.376179 7.894374 6.461869 7.654059 39 H 8.922603 7.169460 9.828389 8.261934 9.540478 40 H 11.184929 10.318894 12.434561 11.659055 12.659455 41 H 11.306555 9.617312 12.262209 10.717234 12.000437 42 H 9.216457 8.588656 10.340111 9.783411 10.605403 43 H 2.914158 4.324452 4.249210 5.322483 5.298158 44 H 9.672492 8.240794 10.394596 9.071631 10.124023 45 H 1.082522 3.403384 2.127334 3.872309 3.387956 46 H 3.394076 1.081441 3.871344 2.141749 3.395509 47 H 2.144363 3.872601 1.082689 3.408990 2.159661 48 H 3.872749 2.146285 3.409133 1.082832 2.157887 31 32 33 34 35 31 C 0.000000 32 H 9.816659 0.000000 33 H 8.430250 3.258631 0.000000 34 H 10.052157 2.638637 1.771987 0.000000 35 H 8.353172 3.059144 4.295711 4.783050 0.000000 36 H 10.066627 2.489245 4.737516 4.557424 1.773190 37 H 9.075043 2.465440 4.861335 4.901678 1.770951 38 H 8.825365 4.055923 2.617527 3.478602 3.519884 39 H 10.699190 4.333192 4.560220 4.597575 3.579653 40 H 14.023201 4.506548 6.170305 4.677401 6.446502 41 H 13.158793 5.811246 6.624632 6.130714 5.565892 42 H 11.878873 4.963580 3.579668 2.550664 6.895698 43 H 6.630726 5.139644 4.701909 5.419822 5.969170 44 H 11.107716 7.041681 4.770093 5.203879 7.218729 45 H 4.579915 6.836174 5.966966 7.121739 6.761189 46 H 4.592925 5.619384 4.563649 6.089724 3.915384 47 H 2.678584 8.954600 7.770053 9.171581 8.266099 48 H 2.677585 8.082411 6.770718 8.414983 6.172907 36 37 38 39 40 36 H 0.000000 37 H 1.768153 0.000000 38 H 4.030785 4.842157 0.000000 39 H 3.209267 4.742918 2.453391 0.000000 40 H 4.938811 6.141206 6.102099 4.947550 0.000000 41 H 4.542175 6.304117 4.806565 2.485433 4.298639 42 H 6.480083 7.229592 4.540011 5.394038 4.786582 43 H 6.824756 5.587447 6.717452 8.408124 9.356231 44 H 7.394332 8.424071 3.723858 4.798996 7.300723 45 H 8.025962 6.730894 7.535748 9.408833 11.203554 46 H 5.615233 4.969296 4.484748 6.167694 9.587514 47 H 9.775080 8.533221 8.916170 10.878439 13.323573 48 H 7.931055 7.239737 6.558622 8.251123 12.015725 41 42 43 44 45 41 H 0.000000 42 H 6.300038 0.000000 43 H 10.519591 7.625701 0.000000 44 H 5.995045 4.172467 9.316307 0.000000 45 H 11.724822 9.236811 2.250239 10.122426 0.000000 46 H 8.614411 8.064219 4.805194 7.517634 4.298870 47 H 13.305073 11.136218 4.691561 11.307062 2.446542 48 H 10.679887 10.204054 6.342675 9.063452 4.955120 46 47 48 46 H 0.000000 47 H 4.954031 0.000000 48 H 2.469595 4.304820 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): 0.2701184 0.0615887 0.0586432 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 3072.9049995458 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 : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.02D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.04D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-127815.chk" B after Tr= 0.000051 -0.000218 -0.000008 Rot= 1.000000 -0.000169 -0.000014 0.000017 Ang= -0.02 deg. ExpMin= 3.60D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42480507. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1626. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3384 1658. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1626. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2434 658. Error on total polarization charges = 0.02240 SCF Done: E(RB3LYP) = -1795.82556588 A.U. after 10 cycles NFock= 10 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 -0.000052674 0.000000750 -0.000089810 2 9 -0.000021209 0.000003069 -0.000024853 3 9 -0.000077385 -0.000012944 -0.000011986 4 8 0.000041679 0.000019888 -0.000031466 5 7 -0.000018490 -0.000008534 0.000102185 6 7 0.000016243 0.000001761 0.000038637 7 7 0.000049216 -0.000005209 -0.000055772 8 7 0.000056692 -0.000041002 -0.000039540 9 7 -0.000087874 -0.000021706 0.000034257 10 6 -0.000005434 -0.000024134 0.000093875 11 6 -0.000002031 0.000010108 -0.000037343 12 6 0.000001816 0.000035712 -0.000033922 13 6 -0.000036783 0.000010033 -0.000142993 14 6 0.000010431 -0.000037208 -0.000034326 15 6 0.000022621 -0.000012722 0.000097748 16 6 -0.000020704 -0.000026178 0.000096869 17 6 0.000014715 0.000002184 0.000023008 18 6 -0.000058230 -0.000007264 -0.000034985 19 6 -0.000020931 -0.000010176 0.000018051 20 6 -0.000084431 -0.000029361 0.000018117 21 6 -0.000014532 -0.000019153 -0.000023371 22 6 0.000036097 0.000001611 0.000045330 23 6 0.000159480 0.000046665 -0.000027157 24 6 0.000049899 0.000000950 -0.000004170 25 6 -0.000057951 0.000037153 0.000060661 26 6 0.000027849 0.000019601 -0.000024988 27 6 -0.000010620 0.000018827 -0.000060976 28 6 -0.000070749 -0.000021584 0.000015109 29 6 0.000009818 -0.000017699 0.000060275 30 6 -0.000017720 0.000009172 -0.000029931 31 6 0.000106675 0.000027196 -0.000040448 32 1 0.000016535 -0.000011559 0.000015279 33 1 0.000002073 -0.000005778 -0.000017874 34 1 0.000005242 0.000009862 0.000000330 35 1 -0.000004478 0.000008523 0.000014881 36 1 0.000000539 0.000003794 -0.000002713 37 1 -0.000009687 0.000004270 -0.000003909 38 1 0.000001921 0.000017063 -0.000006081 39 1 0.000021355 0.000008599 0.000022491 40 1 0.000000504 -0.000000677 -0.000001892 41 1 -0.000005066 0.000000877 0.000004453 42 1 -0.000008846 0.000016306 0.000014201 43 1 0.000022798 -0.000002797 -0.000014382 44 1 -0.000002123 0.000002982 0.000003205 45 1 -0.000005483 -0.000006231 0.000020337 46 1 0.000005958 -0.000004252 0.000009953 47 1 0.000015796 0.000000700 0.000005016 48 1 -0.000002519 0.000008515 -0.000019378 ------------------------------------------------------------------- Cartesian Forces: Max 0.000159480 RMS 0.000038078 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000097103 RMS 0.000018654 Search for a local minimum. Step number 15 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 DE= -2.16D-07 DEPred=-1.63D-07 R= 1.33D+00 Trust test= 1.33D+00 RLast= 1.70D-02 DXMaxT set to 3.75D-01 ITU= 0 0 0 0 0 0 0 1 1 1 0 1 1 -1 0 Eigenvalues --- 0.00024 0.00261 0.00292 0.00343 0.00642 Eigenvalues --- 0.00792 0.00889 0.01225 0.01436 0.01497 Eigenvalues --- 0.01619 0.01757 0.01758 0.02017 0.02034 Eigenvalues --- 0.02050 0.02110 0.02116 0.02140 0.02153 Eigenvalues --- 0.02155 0.02160 0.02162 0.02188 0.02193 Eigenvalues --- 0.02228 0.02241 0.02280 0.02284 0.02296 Eigenvalues --- 0.02364 0.02470 0.02495 0.02908 0.03314 Eigenvalues --- 0.03653 0.04648 0.04791 0.05073 0.05401 Eigenvalues --- 0.05481 0.05563 0.05650 0.05881 0.06215 Eigenvalues --- 0.07169 0.07789 0.08778 0.09464 0.13082 Eigenvalues --- 0.15070 0.15918 0.15980 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16003 0.16005 0.16019 Eigenvalues --- 0.16025 0.16040 0.16148 0.16526 0.17300 Eigenvalues --- 0.17624 0.18891 0.19255 0.21664 0.22119 Eigenvalues --- 0.22519 0.23091 0.23559 0.23676 0.23971 Eigenvalues --- 0.24117 0.24479 0.24871 0.24987 0.25002 Eigenvalues --- 0.25032 0.25339 0.25521 0.25754 0.25915 Eigenvalues --- 0.26970 0.27210 0.28070 0.28596 0.29966 Eigenvalues --- 0.31046 0.31747 0.33051 0.34006 0.34590 Eigenvalues --- 0.34721 0.34785 0.34865 0.35047 0.35281 Eigenvalues --- 0.35475 0.35632 0.35660 0.35718 0.35752 Eigenvalues --- 0.35791 0.35830 0.36108 0.36204 0.36368 Eigenvalues --- 0.36719 0.38422 0.41031 0.41424 0.41799 Eigenvalues --- 0.42567 0.42825 0.44124 0.45201 0.45617 Eigenvalues --- 0.46208 0.46534 0.46991 0.47364 0.47588 Eigenvalues --- 0.47701 0.48243 0.48667 0.49958 0.50795 Eigenvalues --- 0.52107 0.53135 0.54117 0.58058 0.61336 Eigenvalues --- 0.65216 0.78192 1.36575 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-5.87277084D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 3.00000 -2.00000 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.01063540 RMS(Int)= 0.00005414 Iteration 2 RMS(Cart)= 0.00009075 RMS(Int)= 0.00000008 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33062 -0.00007 0.00025 -0.00010 0.00015 3.33077 R2 3.25285 0.00005 -0.00033 0.00010 -0.00023 3.25262 R3 2.57905 -0.00003 0.00010 -0.00002 0.00008 2.57913 R4 2.56435 0.00008 0.00002 0.00003 0.00005 2.56440 R5 2.68168 0.00007 -0.00016 0.00006 -0.00010 2.68158 R6 1.84171 0.00002 0.00002 -0.00000 0.00001 1.84172 R7 2.57222 0.00006 -0.00010 0.00006 -0.00004 2.57218 R8 2.75899 -0.00002 0.00018 -0.00007 0.00011 2.75910 R9 2.54203 -0.00001 -0.00014 0.00003 -0.00011 2.54192 R10 2.45207 -0.00001 -0.00005 -0.00003 -0.00008 2.45199 R11 2.61406 -0.00005 0.00022 -0.00006 0.00016 2.61422 R12 2.50159 0.00003 -0.00012 0.00005 -0.00007 2.50152 R13 2.50660 -0.00003 0.00014 -0.00005 0.00009 2.50669 R14 2.56665 -0.00006 0.00019 -0.00008 0.00011 2.56676 R15 2.18662 -0.00010 0.00005 -0.00004 0.00001 2.18663 R16 2.97145 0.00003 -0.00021 0.00006 -0.00015 2.97131 R17 2.93635 0.00001 -0.00003 0.00000 -0.00002 2.93633 R18 2.91728 0.00007 -0.00019 0.00013 -0.00006 2.91721 R19 2.90844 0.00003 -0.00007 0.00005 -0.00002 2.90842 R20 2.85801 0.00002 -0.00011 0.00004 -0.00007 2.85794 R21 2.06195 0.00001 0.00001 0.00001 0.00002 2.06196 R22 2.06022 -0.00000 0.00001 -0.00001 0.00000 2.06022 R23 2.05522 -0.00001 0.00002 -0.00001 0.00002 2.05524 R24 2.63731 0.00008 -0.00019 0.00008 -0.00011 2.63720 R25 2.64415 -0.00004 0.00011 -0.00004 0.00007 2.64422 R26 2.05833 -0.00001 0.00004 -0.00002 0.00002 2.05835 R27 2.06239 -0.00000 0.00005 -0.00001 0.00004 2.06243 R28 2.06346 -0.00001 0.00004 -0.00002 0.00002 2.06348 R29 2.61749 -0.00001 0.00013 -0.00002 0.00010 2.61760 R30 2.63239 0.00003 -0.00006 0.00003 -0.00003 2.63236 R31 2.04320 0.00000 0.00000 0.00000 0.00000 2.04320 R32 2.59420 0.00002 -0.00000 0.00002 0.00002 2.59422 R33 2.78533 0.00003 -0.00012 0.00007 -0.00006 2.78527 R34 2.61654 0.00001 -0.00017 0.00003 -0.00013 2.61640 R35 2.04420 -0.00000 -0.00001 -0.00000 -0.00001 2.04420 R36 2.61502 -0.00006 0.00014 -0.00006 0.00008 2.61510 R37 2.04516 -0.00000 -0.00002 0.00000 -0.00001 2.04515 R38 2.03882 0.00001 0.00001 0.00000 0.00001 2.03883 R39 2.03740 0.00000 -0.00004 -0.00001 -0.00005 2.03735 R40 2.65643 -0.00001 0.00010 -0.00000 0.00009 2.65653 R41 2.65454 0.00002 -0.00008 0.00004 -0.00004 2.65451 R42 2.03957 0.00000 0.00001 0.00000 0.00001 2.03958 R43 2.61842 -0.00005 0.00007 -0.00005 0.00001 2.61844 R44 2.04567 0.00002 -0.00001 0.00002 0.00002 2.04569 R45 2.62141 -0.00001 0.00006 -0.00002 0.00004 2.62145 R46 2.04363 -0.00001 0.00002 -0.00002 0.00000 2.04363 R47 2.65415 0.00002 -0.00007 0.00003 -0.00004 2.65410 R48 2.04598 0.00002 -0.00005 0.00002 -0.00002 2.04596 R49 2.65103 -0.00002 0.00000 -0.00002 -0.00002 2.65100 R50 2.04626 0.00002 -0.00006 0.00003 -0.00003 2.04623 R51 2.69830 0.00002 -0.00002 0.00002 -0.00000 2.69830 A1 1.55913 0.00001 -0.00004 0.00000 -0.00003 1.55910 A2 1.88850 0.00002 0.00006 0.00003 0.00009 1.88859 A3 2.10592 -0.00003 0.00012 -0.00007 0.00005 2.10597 A4 1.90579 0.00000 0.00003 -0.00001 0.00003 1.90581 A5 2.27147 0.00002 -0.00016 0.00008 -0.00008 2.27139 A6 1.96526 0.00002 0.00007 0.00003 0.00010 1.96535 A7 1.79821 -0.00003 0.00010 -0.00003 0.00007 1.79828 A8 1.79869 0.00004 -0.00006 0.00005 -0.00001 1.79868 A9 1.87130 -0.00001 0.00011 -0.00005 0.00006 1.87136 A10 1.90238 -0.00002 0.00026 -0.00008 0.00018 1.90256 A11 1.92521 0.00001 -0.00010 0.00000 -0.00010 1.92511 A12 1.92186 0.00002 -0.00006 0.00004 -0.00002 1.92185 A13 1.90853 -0.00001 0.00009 -0.00000 0.00009 1.90862 A14 1.93357 0.00001 -0.00029 0.00008 -0.00021 1.93337 A15 1.94993 -0.00001 -0.00006 0.00000 -0.00006 1.94987 A16 1.98271 0.00000 0.00010 -0.00002 0.00008 1.98279 A17 1.85314 0.00001 0.00009 0.00002 0.00011 1.85325 A18 1.92269 0.00001 0.00009 -0.00001 0.00008 1.92277 A19 1.88724 0.00000 -0.00021 0.00006 -0.00014 1.88710 A20 1.86227 -0.00001 -0.00002 -0.00005 -0.00007 1.86220 A21 1.96097 0.00002 -0.00000 0.00002 0.00002 1.96099 A22 1.88621 0.00000 -0.00012 0.00003 -0.00009 1.88612 A23 1.87168 -0.00001 0.00001 -0.00001 0.00001 1.87169 A24 1.89758 -0.00002 0.00043 -0.00012 0.00030 1.89789 A25 1.94491 0.00000 -0.00024 0.00005 -0.00020 1.94471 A26 1.90084 0.00001 -0.00008 0.00004 -0.00004 1.90080 A27 2.15143 -0.00001 0.00015 -0.00003 0.00012 2.15154 A28 2.10924 0.00000 -0.00002 -0.00001 -0.00003 2.10921 A29 2.02248 0.00001 -0.00013 0.00004 -0.00008 2.02240 A30 1.93476 -0.00002 0.00017 -0.00009 0.00008 1.93484 A31 1.93257 0.00000 -0.00004 0.00000 -0.00003 1.93254 A32 1.91362 0.00000 0.00012 -0.00001 0.00011 1.91374 A33 1.89915 0.00001 -0.00011 0.00003 -0.00008 1.89908 A34 1.89491 0.00001 -0.00014 0.00006 -0.00008 1.89482 A35 1.88780 -0.00000 -0.00001 0.00001 -0.00000 1.88779 A36 1.97700 0.00001 -0.00007 0.00002 -0.00005 1.97695 A37 2.10063 0.00002 -0.00036 0.00006 -0.00030 2.10033 A38 2.20487 -0.00002 0.00043 -0.00007 0.00036 2.20523 A39 2.08505 0.00003 -0.00002 0.00004 0.00002 2.08507 A40 2.03257 -0.00000 -0.00012 0.00000 -0.00011 2.03246 A41 2.16557 -0.00002 0.00014 -0.00005 0.00009 2.16566 A42 2.13613 -0.00000 0.00002 -0.00001 0.00001 2.13614 A43 2.06517 -0.00003 0.00024 -0.00014 0.00010 2.06528 A44 2.08185 0.00003 -0.00026 0.00014 -0.00012 2.08173 A45 1.99630 -0.00000 -0.00021 -0.00000 -0.00021 1.99609 A46 2.08303 0.00001 -0.00009 -0.00001 -0.00010 2.08293 A47 2.20386 -0.00001 0.00030 0.00001 0.00031 2.20417 A48 2.04287 -0.00001 0.00000 -0.00002 -0.00002 2.04285 A49 2.11276 0.00001 -0.00017 0.00003 -0.00014 2.11263 A50 2.12755 0.00001 0.00016 -0.00001 0.00016 2.12771 A51 2.06385 -0.00001 0.00007 -0.00003 0.00003 2.06389 A52 2.11847 0.00001 -0.00015 0.00006 -0.00009 2.11838 A53 2.10086 -0.00000 0.00008 -0.00003 0.00005 2.10092 A54 1.92584 -0.00001 -0.00000 -0.00002 -0.00002 1.92582 A55 2.14687 0.00003 -0.00013 0.00009 -0.00004 2.14683 A56 2.21047 -0.00001 0.00014 -0.00007 0.00006 2.21053 A57 1.92704 -0.00003 0.00024 -0.00005 0.00020 1.92724 A58 2.10158 0.00004 -0.00042 0.00009 -0.00034 2.10124 A59 2.25456 -0.00001 0.00018 -0.00004 0.00014 2.25471 A60 2.06566 -0.00003 0.00011 -0.00005 0.00007 2.06572 A61 2.08206 -0.00001 -0.00001 -0.00002 -0.00003 2.08203 A62 2.13546 0.00004 -0.00010 0.00006 -0.00004 2.13543 A63 2.12135 -0.00003 0.00033 -0.00003 0.00030 2.12165 A64 2.09437 0.00002 -0.00008 -0.00000 -0.00008 2.09429 A65 2.06747 0.00001 -0.00025 0.00003 -0.00022 2.06725 A66 1.99624 -0.00000 -0.00008 0.00000 -0.00007 1.99616 A67 2.12710 0.00000 0.00013 -0.00000 0.00012 2.12722 A68 2.15985 0.00000 -0.00005 0.00000 -0.00005 2.15980 A69 2.11251 -0.00001 0.00008 -0.00002 0.00006 2.11257 A70 2.10156 -0.00000 0.00032 0.00003 0.00035 2.10191 A71 2.06911 0.00001 -0.00040 -0.00002 -0.00041 2.06869 A72 2.11228 -0.00002 0.00021 -0.00005 0.00016 2.11244 A73 2.07916 0.00000 0.00000 -0.00003 -0.00003 2.07913 A74 2.09175 0.00002 -0.00021 0.00008 -0.00014 2.09161 A75 2.09262 0.00001 0.00010 0.00002 0.00011 2.09273 A76 2.09670 -0.00000 -0.00016 0.00001 -0.00015 2.09655 A77 2.09387 -0.00001 0.00006 -0.00003 0.00004 2.09391 A78 2.09265 0.00001 -0.00001 0.00004 0.00003 2.09268 A79 2.09733 -0.00001 -0.00001 -0.00003 -0.00004 2.09729 A80 2.09320 -0.00000 0.00002 -0.00001 0.00001 2.09322 A81 2.08885 -0.00001 -0.00013 -0.00002 -0.00014 2.08870 A82 2.09663 0.00000 0.00012 0.00000 0.00012 2.09675 A83 2.09771 0.00001 0.00001 0.00002 0.00002 2.09774 A84 3.14125 0.00001 0.00007 -0.00002 0.00005 3.14129 A85 3.14125 -0.00000 -0.00001 0.00024 0.00023 3.14148 D1 0.00905 0.00000 0.00018 -0.00014 0.00003 0.00908 D2 3.11321 0.00000 0.00031 0.00004 0.00035 3.11356 D3 -0.00551 -0.00000 0.00011 0.00018 0.00029 -0.00522 D4 3.13385 0.00000 0.00117 0.00040 0.00157 3.13542 D5 -2.77784 -0.00000 0.00099 0.00005 0.00105 -2.77679 D6 -0.69785 0.00000 0.00113 0.00003 0.00116 -0.69670 D7 1.42870 0.00000 0.00087 0.00009 0.00095 1.42966 D8 -3.14023 -0.00000 0.00027 -0.00008 0.00019 -3.14004 D9 -0.00371 0.00000 -0.00001 0.00008 0.00007 -0.00364 D10 -1.00449 -0.00000 0.00050 -0.00039 0.00012 -1.00437 D11 1.08909 -0.00001 0.00095 -0.00051 0.00044 1.08954 D12 3.13586 -0.00001 0.00080 -0.00045 0.00035 3.13621 D13 2.14337 -0.00001 0.00085 -0.00058 0.00026 2.14363 D14 -2.04623 -0.00001 0.00130 -0.00071 0.00059 -2.04564 D15 0.00053 -0.00001 0.00115 -0.00065 0.00050 0.00103 D16 0.00012 -0.00000 0.00006 -0.00018 -0.00011 0.00001 D17 -3.13694 0.00000 -0.00021 0.00008 -0.00013 -3.13707 D18 3.13601 0.00000 -0.00025 0.00000 -0.00025 3.13576 D19 -0.00106 0.00001 -0.00052 0.00026 -0.00026 -0.00132 D20 -0.00993 -0.00000 -0.00042 0.00007 -0.00035 -0.01028 D21 -3.11143 -0.00000 -0.00054 -0.00013 -0.00067 -3.11209 D22 0.00565 -0.00000 0.00052 0.00008 0.00059 0.00625 D23 -3.13459 -0.00000 -0.00035 -0.00009 -0.00045 -3.13504 D24 0.00623 -0.00000 -0.00005 0.00004 -0.00001 0.00621 D25 -3.13849 -0.00000 0.00001 -0.00006 -0.00005 -3.13853 D26 0.00344 0.00000 -0.00009 0.00019 0.00010 0.00353 D27 3.14029 -0.00000 0.00019 -0.00008 0.00011 3.14041 D28 -0.00619 0.00000 0.00009 -0.00014 -0.00005 -0.00624 D29 3.13858 -0.00000 0.00003 -0.00005 -0.00002 3.13857 D30 -0.92273 -0.00001 -0.00009 0.00026 0.00017 -0.92256 D31 1.26552 -0.00000 0.00005 0.00024 0.00029 1.26581 D32 -2.97644 -0.00001 0.00014 0.00017 0.00031 -2.97613 D33 -2.99013 0.00001 -0.00044 0.00037 -0.00007 -2.99020 D34 -0.80188 0.00002 -0.00029 0.00034 0.00004 -0.80184 D35 1.23934 0.00001 -0.00021 0.00028 0.00007 1.23941 D36 1.16464 -0.00000 -0.00010 0.00023 0.00014 1.16478 D37 -2.93030 -0.00000 0.00005 0.00021 0.00025 -2.93004 D38 -0.88907 -0.00001 0.00013 0.00014 0.00028 -0.88879 D39 1.14053 0.00001 -0.00088 0.00027 -0.00061 1.13992 D40 -0.94644 0.00000 -0.00102 0.00031 -0.00070 -0.94715 D41 -3.04164 0.00001 -0.00104 0.00031 -0.00073 -3.04237 D42 -3.09444 -0.00000 -0.00062 0.00019 -0.00044 -3.09488 D43 1.10177 -0.00000 -0.00076 0.00022 -0.00054 1.10124 D44 -0.99343 -0.00000 -0.00078 0.00022 -0.00056 -0.99399 D45 -0.98095 0.00001 -0.00074 0.00027 -0.00047 -0.98142 D46 -3.06792 0.00000 -0.00087 0.00031 -0.00057 -3.06849 D47 1.12007 0.00000 -0.00090 0.00030 -0.00059 1.11948 D48 -3.10450 0.00000 -0.00035 0.00008 -0.00027 -3.10476 D49 0.04709 0.00000 -0.00047 0.00004 -0.00043 0.04666 D50 1.12486 0.00001 -0.00049 0.00015 -0.00034 1.12452 D51 -2.00674 0.00001 -0.00060 0.00011 -0.00050 -2.00724 D52 -0.99650 -0.00001 -0.00028 0.00004 -0.00024 -0.99674 D53 2.15509 -0.00001 -0.00040 -0.00000 -0.00040 2.15469 D54 1.12797 -0.00000 -0.00072 0.00046 -0.00026 1.12770 D55 -0.98166 0.00000 -0.00068 0.00048 -0.00020 -0.98186 D56 -3.06335 -0.00000 -0.00071 0.00047 -0.00024 -3.06360 D57 -1.09308 -0.00000 -0.00087 0.00049 -0.00038 -1.09346 D58 3.08047 0.00000 -0.00082 0.00051 -0.00031 3.08016 D59 0.99878 -0.00000 -0.00086 0.00050 -0.00036 0.99842 D60 -3.12210 0.00001 -0.00077 0.00052 -0.00025 -3.12235 D61 1.05146 0.00001 -0.00073 0.00054 -0.00019 1.05127 D62 -1.03023 0.00001 -0.00076 0.00053 -0.00023 -1.03046 D63 1.92103 0.00000 0.00102 0.00002 0.00105 1.92208 D64 -1.26324 0.00000 0.00116 0.00023 0.00139 -1.26185 D65 -2.15945 0.00000 0.00108 0.00001 0.00109 -2.15836 D66 0.93946 -0.00000 0.00122 0.00021 0.00143 0.94090 D67 -0.11486 -0.00000 0.00087 0.00005 0.00092 -0.11394 D68 2.98405 -0.00000 0.00101 0.00026 0.00126 2.98531 D69 0.00665 0.00000 -0.00021 0.00002 -0.00019 0.00646 D70 -3.13535 -0.00000 -0.00024 0.00001 -0.00023 -3.13558 D71 3.13871 0.00000 -0.00010 0.00006 -0.00004 3.13867 D72 -0.00330 0.00000 -0.00012 0.00005 -0.00008 -0.00337 D73 3.13542 -0.00000 0.00021 -0.00001 0.00020 3.13562 D74 0.00301 -0.00000 0.00025 -0.00006 0.00019 0.00320 D75 0.00311 -0.00000 0.00011 -0.00005 0.00005 0.00316 D76 -3.12930 -0.00000 0.00014 -0.00010 0.00004 -3.12925 D77 -3.14047 -0.00000 0.00005 -0.00003 0.00002 -3.14045 D78 0.00157 -0.00000 -0.00000 -0.00001 -0.00001 0.00155 D79 0.00153 -0.00000 0.00008 -0.00002 0.00005 0.00158 D80 -3.13962 0.00000 0.00002 -0.00000 0.00002 -3.13960 D81 -0.00125 0.00000 -0.00004 0.00004 -0.00001 -0.00125 D82 -3.14024 0.00000 -0.00004 0.00000 -0.00003 -3.14028 D83 3.13108 0.00000 -0.00008 0.00008 0.00000 3.13108 D84 -0.00792 0.00000 -0.00007 0.00004 -0.00002 -0.00794 D85 0.00133 0.00000 -0.00037 -0.00018 -0.00055 0.00078 D86 -3.13778 -0.00000 -0.00155 -0.00043 -0.00198 -3.13975 D87 3.14147 0.00000 0.00057 -0.00000 0.00057 -3.14115 D88 0.00236 -0.00000 -0.00060 -0.00025 -0.00085 0.00150 D89 -3.05732 -0.00001 -0.01606 -0.00291 -0.01897 -3.07629 D90 0.08520 -0.00001 -0.01614 -0.00293 -0.01907 0.06613 D91 0.08580 -0.00001 -0.01704 -0.00310 -0.02014 0.06566 D92 -3.05487 -0.00001 -0.01713 -0.00312 -0.02024 -3.07511 D93 -3.14146 0.00000 0.00003 0.00000 0.00003 -3.14143 D94 0.00059 -0.00000 -0.00001 0.00000 -0.00000 0.00059 D95 -0.00031 0.00000 0.00008 -0.00002 0.00007 -0.00025 D96 -3.14145 -0.00000 0.00005 -0.00002 0.00003 -3.14142 D97 3.14134 -0.00000 -0.00005 -0.00001 -0.00006 3.14128 D98 -0.00071 -0.00000 -0.00001 -0.00001 -0.00002 -0.00073 D99 -0.00282 0.00000 -0.00005 0.00002 -0.00003 -0.00285 D100 3.13831 0.00000 -0.00002 0.00003 0.00001 3.13832 D101 -3.13737 -0.00000 -0.00087 -0.00018 -0.00104 -3.13841 D102 0.00978 -0.00000 -0.00174 -0.00036 -0.00210 0.00769 D103 0.00331 -0.00000 -0.00078 -0.00016 -0.00094 0.00236 D104 -3.13272 -0.00000 -0.00165 -0.00034 -0.00200 -3.13472 D105 3.13817 0.00000 0.00073 0.00016 0.00089 3.13906 D106 -0.00228 -0.00000 0.00051 0.00002 0.00053 -0.00174 D107 -0.00252 0.00000 0.00065 0.00015 0.00079 -0.00173 D108 3.14022 -0.00000 0.00043 0.00000 0.00043 3.14065 D109 -0.00186 0.00000 0.00041 0.00008 0.00049 -0.00137 D110 -3.14060 -0.00000 -0.00012 -0.00003 -0.00015 -3.14075 D111 3.13427 0.00000 0.00127 0.00026 0.00152 3.13580 D112 -0.00447 0.00000 0.00074 0.00015 0.00089 -0.00358 D113 0.00030 -0.00000 -0.00014 -0.00005 -0.00019 0.00011 D114 -3.14023 -0.00000 -0.00025 -0.00007 -0.00032 -3.14055 D115 3.14074 0.00000 0.00008 0.00009 0.00017 3.14091 D116 0.00021 0.00000 -0.00004 0.00008 0.00004 0.00025 D117 -0.00043 0.00000 0.00011 0.00002 0.00014 -0.00029 D118 3.14137 -0.00000 -0.00009 -0.00002 -0.00010 3.14127 D119 3.13831 0.00000 0.00064 0.00013 0.00077 3.13908 D120 -0.00307 0.00000 0.00044 0.00009 0.00053 -0.00254 D121 0.00120 -0.00000 -0.00025 -0.00004 -0.00028 0.00092 D122 -3.14060 0.00000 -0.00005 0.00000 -0.00004 -3.14064 D123 -3.14145 -0.00000 -0.00013 -0.00002 -0.00015 3.14158 D124 -0.00006 0.00000 0.00007 0.00002 0.00009 0.00003 Item Value Threshold Converged? Maximum Force 0.000097 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.070486 0.001800 NO RMS Displacement 0.010639 0.001200 NO Predicted change in Energy=-2.937424D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750878 -1.708670 2.550981 2 9 0 -3.579172 -1.151571 1.748630 3 9 0 -7.061849 -1.200979 -1.395328 4 8 0 -0.921498 0.300946 -1.305889 5 7 0 -2.141523 2.080691 0.710571 6 7 0 1.561821 -1.011675 0.215625 7 7 0 -1.828439 2.806828 -0.397310 8 7 0 -3.449212 3.839798 0.780472 9 7 0 8.716094 0.914331 -1.615638 10 6 0 -1.589432 -0.201962 -0.159330 11 6 0 -0.888274 -1.553713 0.232364 12 6 0 -1.452334 0.825988 0.997795 13 6 0 -3.075425 -0.470515 -0.479932 14 6 0 -0.813077 -2.522942 -0.960818 15 6 0 0.483482 -1.369943 0.842063 16 6 0 -3.992244 -0.929159 0.466978 17 6 0 -3.578358 -0.271424 -1.770418 18 6 0 2.668581 -0.967794 1.044427 19 6 0 -5.326945 -1.182070 0.196213 20 6 0 -4.911326 -0.510201 -2.096899 21 6 0 -3.109031 2.715360 1.396489 22 6 0 2.414087 -1.314806 2.348037 23 6 0 -5.758964 -0.961893 -1.100642 24 6 0 3.973379 -0.569515 0.486512 25 6 0 -2.641957 3.847591 -0.311855 26 6 0 5.142520 -0.583480 1.266969 27 6 0 4.068992 -0.162683 -0.854585 28 6 0 6.363021 -0.203268 0.732412 29 6 0 5.285435 0.219444 -1.401025 30 6 0 6.443721 0.202467 -0.609774 31 6 0 7.698841 0.595659 -1.165568 32 1 0 -1.514436 -2.009535 1.000961 33 1 0 -0.395188 1.047236 1.146362 34 1 0 -1.864766 0.436808 1.925845 35 1 0 -0.180110 -2.118566 -1.749652 36 1 0 -1.807615 -2.710690 -1.369206 37 1 0 -0.393988 -3.476607 -0.633353 38 1 0 -1.098448 1.257437 -1.366333 39 1 0 -2.899347 0.072417 -2.538365 40 1 0 -5.995804 -1.535448 0.969464 41 1 0 -5.282579 -0.351753 -3.101050 42 1 0 -3.522692 2.334947 2.317470 43 1 0 3.091605 -1.360751 3.185415 44 1 0 -2.647452 4.629416 -1.055899 45 1 0 5.106867 -0.897412 2.302368 46 1 0 3.176592 -0.148619 -1.465273 47 1 0 7.254322 -0.220428 1.346803 48 1 0 5.342845 0.531521 -2.436304 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.438857 0.000000 3 F 8.767543 4.692117 0.000000 4 O 4.659489 4.301526 6.322000 0.000000 5 N 5.110025 3.686723 6.278039 2.953314 0.000000 6 N 2.568525 5.366515 8.774890 3.194503 4.849996 7 N 5.977877 4.831051 6.666868 2.815582 1.361138 8 N 7.180596 5.086059 6.572266 4.823455 2.193033 9 N 9.364054 12.913551 15.920633 9.662058 11.165102 10 C 3.884972 2.915670 5.698515 1.419031 2.504404 11 C 2.843732 3.114757 6.394281 2.409789 3.874043 12 C 3.700138 2.999656 6.426686 2.421655 1.460055 13 C 5.035877 2.384133 4.154889 2.432439 2.966163 14 C 3.929596 4.107681 6.401838 2.846958 5.074618 15 C 1.762565 4.168297 7.871879 3.062602 4.337605 16 C 5.239075 1.364818 3.600631 3.753091 3.541709 17 C 6.283506 3.627445 3.624841 2.757227 3.708402 18 C 2.548762 6.289999 10.034343 4.474634 5.704545 19 C 6.539279 2.337871 2.354412 4.885039 4.588800 20 C 7.422915 4.119962 2.365190 4.147576 4.718730 21 C 5.983627 3.911290 6.225489 4.232912 1.345124 22 C 1.721215 6.025370 10.189167 5.204609 5.913061 23 C 7.501338 3.592468 1.357023 5.003795 5.061984 24 C 3.993021 7.679372 11.212329 5.284905 6.668270 25 C 7.111905 5.487768 6.796868 4.065314 2.101838 26 C 4.711822 8.753436 12.506629 6.646362 7.775904 27 C 4.999784 8.139351 11.192233 5.032258 6.786232 28 C 6.088479 10.038883 13.629007 7.581102 8.805919 29 C 6.316501 9.506906 12.428719 6.208197 7.942467 30 C 6.786109 10.385272 13.600999 7.398697 8.886926 31 C 8.209559 11.778749 14.871404 8.626516 10.127091 32 H 2.761291 2.357592 6.096700 3.318351 4.148195 33 H 3.298703 3.916023 7.480577 2.616770 2.075484 34 H 3.440271 2.343830 6.381396 3.369320 2.062969 35 H 4.419299 4.972593 6.951679 2.569167 5.247247 36 H 4.787253 3.910264 5.466889 3.139930 5.233956 37 H 3.817892 4.607063 7.086569 3.873044 5.978593 38 H 5.250061 4.654063 6.450333 0.974598 2.465620 39 H 6.511363 4.509838 4.500499 2.341604 3.893976 40 H 6.931732 2.567990 2.615447 5.856462 5.291405 41 H 8.377904 5.201991 2.607004 4.761056 5.505586 42 H 5.888018 3.533069 6.230030 4.902254 2.134103 43 H 2.450012 6.826959 11.140079 6.248043 6.734539 44 H 8.045469 6.492558 7.320903 4.666591 3.142034 45 H 4.437858 8.707381 12.721743 7.127184 7.996379 46 H 4.944506 7.548207 10.292620 4.125755 6.163317 47 H 6.779358 10.880859 14.609364 8.611193 9.694424 48 H 7.139862 9.997443 12.568278 6.369694 8.265502 6 7 8 9 10 6 N 0.000000 7 N 5.143006 0.000000 8 N 6.997592 2.254130 0.000000 9 N 7.631948 10.782070 12.739481 0.000000 10 C 3.275152 3.027635 4.547289 10.467608 0.000000 11 C 2.509393 4.504966 5.995731 10.087132 1.572348 12 C 3.615788 2.451836 3.621851 10.499274 1.553839 13 C 4.720244 3.507531 4.506344 11.926757 1.543723 14 C 3.050916 5.454809 7.103926 10.151292 2.575278 15 C 1.297535 4.932184 6.527731 8.890113 2.581461 16 C 5.560362 4.403026 4.810002 13.009135 2.587389 17 C 5.560016 3.797799 4.840028 12.352470 2.560519 18 C 1.383385 6.045624 7.785243 6.869552 4.490680 19 C 6.890900 5.338831 5.393181 14.313791 3.880209 20 C 6.892088 4.836887 5.416598 13.710123 3.858000 21 C 6.091148 2.205901 1.326485 12.334918 3.638752 22 C 2.316340 6.521030 7.962757 7.771426 4.853193 23 C 7.438342 5.490624 5.650644 14.605229 4.341492 24 C 2.466677 6.770667 8.638479 5.395755 5.612226 25 C 6.446894 1.323745 1.358270 11.802931 4.186879 26 C 3.756339 7.928322 9.675740 4.829419 6.891957 27 C 2.855178 6.618670 8.672754 4.830602 5.701113 28 C 4.896132 8.799827 10.612663 3.507038 8.002294 29 C 4.241994 7.636046 9.703605 3.506899 6.998799 30 C 5.097879 8.675049 10.631702 2.584993 8.055930 31 C 6.492628 9.810634 11.772450 1.157116 9.376605 32 H 3.328038 5.025049 6.164955 10.957159 2.149237 33 H 2.989192 2.744685 4.154437 9.521647 2.165998 34 H 4.094442 3.318940 3.924627 11.168022 2.198133 35 H 2.849886 5.367059 7.251942 9.399940 2.861588 36 H 4.092853 5.602501 7.086949 11.133281 2.793764 37 H 3.259117 6.449412 8.053762 10.160649 3.518108 38 H 3.837771 1.967868 4.099201 9.823701 1.956468 39 H 5.353666 3.634276 5.050761 11.682410 2.729646 40 H 7.613166 6.171738 5.950976 15.136845 4.740091 41 H 7.634242 5.405361 5.999713 14.134082 4.723927 42 H 6.439712 3.234686 2.152288 12.933497 4.038309 43 H 3.358831 7.376413 8.695502 7.736987 5.868749 44 H 7.152388 2.103889 2.153735 11.968514 5.026476 45 H 4.115204 8.313130 9.897667 5.626695 7.168265 46 H 2.485512 5.909784 8.053082 5.642565 4.941996 47 H 5.857491 9.731535 11.461755 3.492923 8.971108 48 H 4.869325 7.794988 9.929381 3.492684 7.333422 11 12 13 14 15 11 C 0.000000 12 C 2.562621 0.000000 13 C 2.542501 2.549318 0.000000 14 C 1.539072 3.931939 3.092236 0.000000 15 C 1.512355 2.931509 3.901597 2.502170 0.000000 16 C 3.174861 3.132643 1.395546 3.832212 4.512992 17 C 3.590536 3.658865 1.399261 3.656714 4.952811 18 C 3.695127 4.494638 5.963603 4.308298 2.230994 19 C 4.454349 4.437053 2.456181 4.848882 5.849228 20 C 4.764382 4.829820 2.446771 4.705045 6.203274 21 C 4.950953 2.544274 3.697551 6.186122 5.468385 22 C 3.929216 4.621187 6.232574 4.777312 2.449130 23 C 5.084366 5.113416 2.797877 5.188277 6.550476 24 C 4.966780 5.625584 7.115438 5.368501 3.598123 25 C 5.704881 3.501495 4.343062 6.659553 6.190521 26 C 6.195340 6.749159 8.402324 6.647834 4.744019 27 C 5.262215 5.907099 7.160853 5.423717 4.146321 28 C 7.392903 7.887304 9.519740 7.729443 5.995176 29 C 6.627724 7.177726 8.439694 6.701217 5.533204 30 C 7.586272 8.082124 9.543789 7.759652 6.332832 31 C 8.961727 9.406231 10.848577 9.067543 7.743099 32 H 1.091144 2.836205 2.645432 2.145710 2.103807 33 H 2.800618 1.090220 3.483113 4.166654 2.589867 34 H 2.789908 1.087584 2.841953 4.266028 3.154869 35 H 2.179207 4.223437 3.565264 1.089232 2.778090 36 H 2.179176 4.270481 2.723331 1.091392 3.454915 37 H 2.165942 4.721553 4.031157 1.091946 2.717506 38 H 3.240767 2.429091 2.771275 3.812760 3.779238 39 H 3.790205 3.894373 2.136100 3.684707 4.995120 40 H 5.160476 5.120576 3.429787 5.617988 6.482651 41 H 5.645022 5.732223 3.428687 5.410277 7.059200 42 H 5.139017 2.881819 3.986994 6.456645 5.652650 43 H 4.959555 5.496807 7.229077 5.812786 3.506236 44 H 6.556327 4.484644 5.150165 7.384456 7.028322 45 H 6.376312 6.906166 8.652938 6.952443 4.871495 46 H 4.623786 5.333246 6.337368 4.670048 3.750770 47 H 8.325953 8.776255 10.493006 8.701127 6.886249 48 H 7.092026 7.619331 8.700502 7.028669 6.162522 16 17 18 19 20 16 C 0.000000 17 C 2.368513 0.000000 18 C 6.685920 6.887128 0.000000 19 C 1.385173 2.784684 8.043246 0.000000 20 C 2.755667 1.392986 8.217805 2.425388 0.000000 21 C 3.863492 4.378407 6.860785 4.642172 5.084906 22 C 6.687914 7.345728 1.372802 8.035642 8.606192 23 C 2.362161 2.383356 8.696256 1.384540 1.383850 24 C 7.973762 7.887416 1.473904 9.324994 9.252866 25 C 5.024659 4.468841 7.295838 5.724053 5.227502 26 C 9.176241 9.239958 2.513483 10.541088 10.601925 27 C 8.204727 7.702762 2.493111 9.509309 9.072499 28 C 10.384068 10.251820 3.785596 11.743119 11.627988 29 C 9.533313 8.885057 3.773287 10.823032 10.246491 30 C 10.552219 10.100185 4.284574 11.879189 11.474168 31 C 11.902593 11.326645 5.712440 13.216877 12.692778 32 H 2.755337 3.867990 4.311003 3.983408 4.835659 33 H 4.160110 4.514315 3.668435 5.494981 5.774068 34 H 2.918959 4.135257 4.827115 4.195125 5.134279 35 H 4.567330 3.867874 4.152854 5.581516 5.009174 36 H 3.364227 3.040808 5.375839 4.144019 3.873591 37 H 4.543970 4.659005 4.299815 5.503376 5.598918 38 H 4.064023 2.941200 4.995390 5.125712 4.265714 39 H 3.351069 1.081215 6.702258 3.865861 2.140653 40 H 2.152749 3.866361 8.683284 1.081742 3.410249 41 H 3.837862 2.163655 8.988072 3.400491 1.082245 42 H 3.781426 4.848412 7.131661 4.486030 5.432294 43 H 7.599809 8.380651 2.217475 8.935281 9.626691 44 H 5.918224 5.039381 8.000021 6.520801 5.711784 45 H 9.282428 9.613146 2.744559 10.648067 10.948410 46 H 7.465591 6.762954 2.688441 8.725749 8.120599 47 H 11.303170 11.272383 4.656072 12.670315 12.646978 48 H 9.884661 8.981981 4.638440 11.122543 10.312537 21 22 23 24 25 21 C 0.000000 22 C 6.903081 0.000000 23 C 5.174939 8.877877 0.000000 24 C 7.859962 2.540104 9.868714 0.000000 25 C 2.102034 7.699932 5.785244 7.994429 0.000000 26 C 8.887476 3.024549 11.162040 1.405774 9.095337 27 C 8.054470 3.784559 9.863468 1.404705 7.836689 28 C 9.933738 4.409063 12.283245 2.430018 9.929228 29 C 9.193625 4.965282 11.111459 2.430379 8.785971 30 C 10.079424 5.223860 12.267934 2.810763 9.794142 31 C 11.307845 6.627512 13.547792 4.238639 10.873637 32 H 5.002380 4.210767 4.850804 5.696880 6.107431 33 H 3.195332 3.862032 6.152700 4.704643 3.875094 34 H 2.649568 4.642735 5.126477 6.096582 4.152682 35 H 6.468665 4.915990 5.734345 4.965024 6.612336 36 H 6.227741 5.795616 4.329385 6.438029 6.695160 37 H 7.059190 4.631129 5.943493 5.364622 7.668155 38 H 3.714992 5.722839 5.168793 5.700370 3.194251 39 H 4.744701 7.350776 3.363666 7.536334 4.390392 40 H 5.156081 8.524988 2.161110 10.027506 6.470485 41 H 5.861685 9.479383 2.144958 9.929289 5.690957 42 H 1.078904 6.969001 5.249148 8.244961 3.158660 43 H 7.633009 1.078120 9.841847 2.947483 8.498909 44 H 3.144976 8.517027 6.398925 8.558231 1.079297 45 H 9.020738 2.725319 11.386435 2.165558 9.454813 46 H 7.476705 4.059894 8.979896 2.149764 7.152313 47 H 10.771277 5.062411 13.262178 3.409773 10.827570 48 H 9.533817 5.905631 11.281154 3.410363 8.903183 26 27 28 29 30 26 C 0.000000 27 C 2.414648 0.000000 28 C 1.385616 2.789762 0.000000 29 C 2.789857 1.387210 2.427226 0.000000 30 C 2.415161 2.415078 1.404492 1.402851 0.000000 31 C 3.720535 3.721235 2.454593 2.453875 1.427877 32 H 6.813184 6.166733 8.086350 7.548254 8.415444 33 H 5.774079 5.039503 6.885383 6.280437 7.111140 34 H 7.111763 6.580249 8.338492 7.889277 8.689950 35 H 6.307685 4.762510 7.255451 5.954832 7.110672 36 H 7.731677 6.425861 8.801321 7.674507 8.783380 37 H 6.529497 5.563203 7.631331 6.819527 7.764689 38 H 7.019468 5.383406 7.887452 6.467812 7.653081 39 H 8.920897 7.172736 9.826771 8.264734 9.540927 40 H 11.182889 10.320453 12.432676 11.660412 12.659230 41 H 11.305574 9.619472 12.261218 10.719108 12.000822 42 H 9.203622 8.598474 10.328710 9.792122 10.604037 43 H 2.913904 4.325766 4.249605 5.324033 5.299414 44 H 9.656794 8.253203 10.379860 9.082822 10.121577 45 H 1.082532 3.403434 2.127092 3.872256 3.387843 46 H 3.393983 1.081441 3.871192 2.141685 3.395478 47 H 2.144268 3.872437 1.082677 3.408894 2.159655 48 H 3.872673 2.146266 3.409023 1.082817 2.157873 31 32 33 34 35 31 C 0.000000 32 H 9.816586 0.000000 33 H 8.429842 3.258483 0.000000 34 H 10.052096 2.638700 1.771970 0.000000 35 H 8.353804 3.059116 4.295982 4.783020 0.000000 36 H 10.067081 2.489028 4.737619 4.557123 1.773167 37 H 9.075267 2.465500 4.861331 4.901785 1.770916 38 H 8.824428 4.055889 2.617707 3.478377 3.519613 39 H 10.699530 4.333513 4.560515 4.596989 3.580045 40 H 14.022955 4.506484 6.169963 4.676530 6.446387 41 H 13.159063 5.811509 6.624521 6.129678 5.566246 42 H 11.877687 4.963951 3.579242 2.550494 6.895514 43 H 6.632134 5.138908 4.702538 5.420641 5.969363 44 H 11.105358 7.042022 4.770185 5.203975 7.218333 45 H 4.579756 6.839016 5.949001 7.108135 6.772164 46 H 4.592875 5.617034 4.583483 6.103909 3.902437 47 H 2.678731 8.956095 7.756426 9.161060 8.274162 48 H 2.677611 8.080475 6.784282 8.425377 6.164210 36 37 38 39 40 36 H 0.000000 37 H 1.768177 0.000000 38 H 4.030999 4.841972 0.000000 39 H 3.210061 4.743571 2.453808 0.000000 40 H 4.938774 6.141454 6.102478 4.947538 0.000000 41 H 4.543043 6.304964 4.806838 2.485222 4.298710 42 H 6.480086 7.229820 4.539646 5.393212 4.786790 43 H 6.824168 5.586519 6.717876 8.408753 9.355317 44 H 7.394636 8.424028 3.723711 4.798688 7.301993 45 H 8.036074 6.747600 7.523873 9.405994 11.200581 46 H 5.604977 4.951428 4.501417 6.173931 9.590833 47 H 9.782475 8.545195 8.905838 10.875536 13.320567 48 H 7.923365 7.226823 6.569783 8.255600 12.018177 41 42 43 44 45 41 H 0.000000 42 H 6.298883 0.000000 43 H 10.519728 7.626299 0.000000 44 H 5.994881 4.172560 9.317061 0.000000 45 H 11.723278 9.215077 2.248496 10.097190 0.000000 46 H 8.618272 8.084408 4.806806 7.544315 4.299042 47 H 13.303178 11.118281 4.691380 11.284463 2.446013 48 H 10.682776 10.220003 6.344486 9.085323 4.955053 46 47 48 46 H 0.000000 47 H 4.953868 0.000000 48 H 2.469442 4.304773 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): 0.2700651 0.0615874 0.0586536 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 3072.8818640202 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 : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.02D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.08D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-127815.chk" B after Tr= 0.000067 -0.000500 0.000053 Rot= 1.000000 -0.000394 -0.000035 0.000043 Ang= -0.05 deg. ExpMin= 3.60D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42593472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2284. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 1648 1443. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 741. Iteration 1 A^-1*A deviation from orthogonality is 1.82D-15 for 3389 2829. Error on total polarization charges = 0.02241 SCF Done: E(RB3LYP) = -1795.82556661 A.U. after 11 cycles NFock= 11 Conv=0.57D-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 -0.000082548 -0.000004685 -0.000112047 2 9 -0.000022762 0.000008217 -0.000043749 3 9 -0.000058702 -0.000012326 -0.000005206 4 8 0.000083082 0.000033530 -0.000039581 5 7 -0.000000748 -0.000063125 0.000096633 6 7 0.000031109 0.000004293 0.000035292 7 7 0.000099826 -0.000021156 -0.000080610 8 7 0.000066172 -0.000070333 -0.000050073 9 7 -0.000100520 -0.000019719 0.000042619 10 6 -0.000018241 0.000003563 0.000111482 11 6 -0.000005461 -0.000021988 -0.000052039 12 6 -0.000004845 0.000062646 -0.000027909 13 6 -0.000056973 0.000009216 -0.000191298 14 6 0.000016991 -0.000053804 -0.000064393 15 6 0.000028792 -0.000013156 0.000155923 16 6 -0.000058660 -0.000043868 0.000143464 17 6 0.000009653 -0.000000916 0.000022466 18 6 -0.000121188 -0.000028370 -0.000047990 19 6 0.000032311 -0.000012916 0.000062055 20 6 -0.000093161 -0.000035493 0.000033013 21 6 -0.000043473 0.000041111 -0.000028263 22 6 0.000081953 0.000017525 0.000062647 23 6 0.000142521 0.000061790 -0.000086598 24 6 0.000092352 0.000010398 0.000007122 25 6 -0.000106619 0.000045546 0.000126452 26 6 0.000037746 0.000015721 -0.000015573 27 6 -0.000009241 0.000034137 -0.000117714 28 6 -0.000077223 -0.000031201 0.000042389 29 6 0.000004136 -0.000021925 0.000076272 30 6 -0.000032185 0.000017554 -0.000046838 31 6 0.000115125 0.000016867 -0.000043833 32 1 0.000017426 0.000001600 0.000014070 33 1 0.000004747 -0.000019234 -0.000033683 34 1 0.000006458 0.000020995 0.000000422 35 1 -0.000005054 0.000012795 0.000020631 36 1 0.000010134 0.000004280 0.000002847 37 1 -0.000016803 0.000011819 0.000003526 38 1 -0.000008693 0.000011138 -0.000010966 39 1 0.000029920 0.000010346 0.000034448 40 1 -0.000009070 -0.000000748 -0.000007564 41 1 -0.000014153 -0.000001488 0.000001895 42 1 -0.000008749 0.000027945 0.000011990 43 1 0.000029480 -0.000005805 -0.000018277 44 1 0.000002212 -0.000004628 0.000001978 45 1 -0.000014330 0.000000194 0.000016422 46 1 0.000010885 -0.000008364 0.000018849 47 1 0.000021276 0.000001540 0.000006356 48 1 -0.000004902 0.000010481 -0.000027053 ------------------------------------------------------------------- Cartesian Forces: Max 0.000191298 RMS 0.000052227 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000110825 RMS 0.000026775 Search for a local minimum. Step number 16 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 DE= -7.30D-07 DEPred=-2.94D-07 R= 2.49D+00 Trust test= 2.49D+00 RLast= 3.98D-02 DXMaxT set to 3.75D-01 ITU= 0 0 0 0 0 0 0 0 1 1 1 0 1 1 -1 0 Eigenvalues --- -0.00551 0.00029 0.00269 0.00325 0.00619 Eigenvalues --- 0.00695 0.00878 0.01185 0.01229 0.01487 Eigenvalues --- 0.01609 0.01756 0.01762 0.01972 0.02027 Eigenvalues --- 0.02045 0.02053 0.02111 0.02125 0.02140 Eigenvalues --- 0.02153 0.02155 0.02162 0.02186 0.02192 Eigenvalues --- 0.02227 0.02241 0.02280 0.02282 0.02295 Eigenvalues --- 0.02350 0.02462 0.02472 0.02842 0.03240 Eigenvalues --- 0.03559 0.04240 0.04677 0.04887 0.05099 Eigenvalues --- 0.05443 0.05508 0.05591 0.05676 0.06071 Eigenvalues --- 0.06478 0.07791 0.08426 0.09015 0.10156 Eigenvalues --- 0.13709 0.15617 0.15971 0.15990 0.16000 Eigenvalues --- 0.16000 0.16001 0.16002 0.16006 0.16017 Eigenvalues --- 0.16024 0.16036 0.16104 0.16341 0.17213 Eigenvalues --- 0.17596 0.18363 0.19003 0.20831 0.21992 Eigenvalues --- 0.22152 0.22573 0.23119 0.23726 0.23792 Eigenvalues --- 0.24016 0.24367 0.24718 0.24872 0.25004 Eigenvalues --- 0.25022 0.25080 0.25356 0.25750 0.25801 Eigenvalues --- 0.26655 0.26999 0.27980 0.28584 0.29837 Eigenvalues --- 0.30771 0.31203 0.32003 0.33594 0.34534 Eigenvalues --- 0.34625 0.34810 0.34821 0.34948 0.35092 Eigenvalues --- 0.35296 0.35606 0.35635 0.35693 0.35750 Eigenvalues --- 0.35786 0.35814 0.35908 0.36124 0.36249 Eigenvalues --- 0.36384 0.37715 0.40998 0.41449 0.41822 Eigenvalues --- 0.42377 0.42819 0.43198 0.44371 0.45256 Eigenvalues --- 0.45714 0.46478 0.46949 0.47253 0.47388 Eigenvalues --- 0.47661 0.47848 0.48704 0.48828 0.50443 Eigenvalues --- 0.51354 0.52924 0.54099 0.54739 0.58815 Eigenvalues --- 0.61710 0.65800 1.32328 Use linear search instead of GDIIS. RFO step: Lambda=-5.50885484D-03 EMin=-5.50555572D-03 I= 1 Eig= -5.51D-03 Dot1= 8.09D-05 I= 1 Stepn= 6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 8.09D-05. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= 3.63D-06. Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.14813059 RMS(Int)= 0.00697840 Iteration 2 RMS(Cart)= 0.01244926 RMS(Int)= 0.00016594 Iteration 3 RMS(Cart)= 0.00010472 RMS(Int)= 0.00015805 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00015805 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33077 -0.00009 0.00000 -0.00773 -0.00779 3.32297 R2 3.25262 0.00008 0.00000 0.04332 0.04337 3.29600 R3 2.57913 -0.00005 0.00000 -0.00737 -0.00737 2.57176 R4 2.56440 0.00006 0.00000 -0.03222 -0.03222 2.53219 R5 2.68158 0.00009 0.00000 0.00685 0.00685 2.68843 R6 1.84172 0.00001 0.00000 -0.00295 -0.00295 1.83877 R7 2.57218 0.00005 0.00000 0.00352 0.00363 2.57580 R8 2.75910 -0.00005 0.00000 -0.02725 -0.02725 2.73186 R9 2.54192 0.00003 0.00000 0.03391 0.03400 2.57592 R10 2.45199 -0.00001 0.00000 -0.00624 -0.00631 2.44567 R11 2.61422 -0.00007 0.00000 -0.02114 -0.02112 2.59310 R12 2.50152 0.00006 0.00000 0.01842 0.01838 2.51989 R13 2.50669 -0.00007 0.00000 -0.03110 -0.03114 2.47555 R14 2.56676 -0.00009 0.00000 -0.02581 -0.02594 2.54082 R15 2.18663 -0.00011 0.00000 -0.00478 -0.00478 2.18186 R16 2.97131 0.00005 0.00000 0.03952 0.03952 3.01083 R17 2.93633 0.00001 0.00000 0.00556 0.00556 2.94189 R18 2.91721 0.00011 0.00000 0.03101 0.03101 2.94823 R19 2.90842 0.00004 0.00000 0.01064 0.01064 2.91906 R20 2.85794 0.00003 0.00000 0.01364 0.01364 2.87158 R21 2.06196 -0.00000 0.00000 -0.00508 -0.00508 2.05688 R22 2.06022 -0.00000 0.00000 -0.00057 -0.00057 2.05965 R23 2.05524 -0.00001 0.00000 -0.00391 -0.00391 2.05133 R24 2.63720 0.00011 0.00000 0.01863 0.01863 2.65583 R25 2.64422 -0.00005 0.00000 -0.00874 -0.00876 2.63546 R26 2.05835 -0.00001 0.00000 -0.00532 -0.00532 2.05303 R27 2.06243 -0.00001 0.00000 -0.00946 -0.00946 2.05297 R28 2.06348 -0.00001 0.00000 -0.00581 -0.00581 2.05767 R29 2.61760 -0.00004 0.00000 -0.02402 -0.02401 2.59359 R30 2.63236 0.00004 0.00000 0.00124 0.00122 2.63358 R31 2.04320 -0.00000 0.00000 -0.00066 -0.00066 2.04254 R32 2.59422 0.00002 0.00000 0.00022 0.00030 2.59452 R33 2.78527 0.00006 0.00000 0.02618 0.02618 2.81145 R34 2.61640 0.00005 0.00000 0.03220 0.03222 2.64862 R35 2.04420 0.00000 0.00000 0.00207 0.00207 2.04627 R36 2.61510 -0.00008 0.00000 -0.01160 -0.01159 2.60350 R37 2.04515 0.00000 0.00000 0.00482 0.00482 2.04996 R38 2.03883 0.00000 0.00000 -0.00301 -0.00301 2.03582 R39 2.03735 0.00001 0.00000 0.00019 0.00019 2.03754 R40 2.65653 -0.00002 0.00000 -0.00664 -0.00663 2.64990 R41 2.65451 0.00006 0.00000 0.02105 0.02107 2.67557 R42 2.03958 -0.00000 0.00000 -0.00252 -0.00252 2.03705 R43 2.61844 -0.00006 0.00000 -0.00977 -0.00978 2.60866 R44 2.04569 0.00002 0.00000 -0.00352 -0.00352 2.04217 R45 2.62145 -0.00003 0.00000 -0.01262 -0.01260 2.60884 R46 2.04363 -0.00002 0.00000 -0.00742 -0.00742 2.03621 R47 2.65410 0.00004 0.00000 0.01317 0.01314 2.66725 R48 2.04596 0.00002 0.00000 0.00428 0.00428 2.05024 R49 2.65100 -0.00002 0.00000 -0.00175 -0.00175 2.64925 R50 2.04623 0.00003 0.00000 0.00745 0.00745 2.05367 R51 2.69830 0.00001 0.00000 -0.00267 -0.00267 2.69563 A1 1.55910 0.00000 0.00000 -0.00253 -0.00249 1.55660 A2 1.88859 0.00001 0.00000 -0.01415 -0.01415 1.87444 A3 2.10597 -0.00003 0.00000 0.00247 0.00177 2.10774 A4 1.90581 -0.00000 0.00000 -0.00741 -0.00773 1.89808 A5 2.27139 0.00004 0.00000 0.00463 0.00394 2.27533 A6 1.96535 0.00002 0.00000 0.00219 0.00219 1.96754 A7 1.79828 -0.00006 0.00000 -0.01527 -0.01507 1.78322 A8 1.79868 0.00004 0.00000 0.00529 0.00515 1.80383 A9 1.87136 -0.00001 0.00000 -0.01198 -0.01211 1.85926 A10 1.90256 -0.00002 0.00000 -0.02029 -0.02096 1.88160 A11 1.92511 0.00002 0.00000 0.03266 0.03264 1.95775 A12 1.92185 0.00001 0.00000 -0.01048 -0.01054 1.91130 A13 1.90862 -0.00001 0.00000 -0.02071 -0.02044 1.88818 A14 1.93337 0.00002 0.00000 0.02948 0.02937 1.96274 A15 1.94987 0.00001 0.00000 0.01919 0.01899 1.96885 A16 1.98279 -0.00001 0.00000 -0.01923 -0.01927 1.96352 A17 1.85325 0.00000 0.00000 -0.02908 -0.02948 1.82377 A18 1.92277 -0.00000 0.00000 -0.01687 -0.01673 1.90603 A19 1.88710 0.00001 0.00000 0.03847 0.03866 1.92575 A20 1.86220 -0.00001 0.00000 0.01024 0.00993 1.87213 A21 1.96099 0.00003 0.00000 0.00104 0.00100 1.96199 A22 1.88612 0.00001 0.00000 0.03592 0.03572 1.92183 A23 1.87169 -0.00002 0.00000 -0.01746 -0.01755 1.85414 A24 1.89789 -0.00004 0.00000 -0.06079 -0.06054 1.83735 A25 1.94471 0.00001 0.00000 0.02641 0.02656 1.97127 A26 1.90080 0.00001 0.00000 0.01708 0.01733 1.91814 A27 2.15154 -0.00003 0.00000 -0.01675 -0.01674 2.13481 A28 2.10921 0.00001 0.00000 0.00373 0.00375 2.11295 A29 2.02240 0.00002 0.00000 0.01300 0.01296 2.03536 A30 1.93484 -0.00003 0.00000 -0.02179 -0.02191 1.91293 A31 1.93254 0.00000 0.00000 0.00656 0.00658 1.93912 A32 1.91374 -0.00001 0.00000 -0.02519 -0.02536 1.88838 A33 1.89908 0.00001 0.00000 0.01727 0.01733 1.91641 A34 1.89482 0.00002 0.00000 0.02303 0.02271 1.91754 A35 1.88779 0.00000 0.00000 0.00133 0.00131 1.88910 A36 1.97695 0.00001 0.00000 0.00492 0.00485 1.98180 A37 2.10033 0.00005 0.00000 0.05077 0.05081 2.15114 A38 2.20523 -0.00007 0.00000 -0.05555 -0.05551 2.14972 A39 2.08507 0.00003 0.00000 0.00008 0.00008 2.08515 A40 2.03246 0.00001 0.00000 0.01475 0.01474 2.04720 A41 2.16566 -0.00003 0.00000 -0.01483 -0.01483 2.15083 A42 2.13614 -0.00000 0.00000 -0.00171 -0.00176 2.13439 A43 2.06528 -0.00005 0.00000 -0.03409 -0.03407 2.03121 A44 2.08173 0.00005 0.00000 0.03583 0.03585 2.11758 A45 1.99609 0.00001 0.00000 0.01580 0.01593 2.01202 A46 2.08293 0.00002 0.00000 0.00529 0.00521 2.08814 A47 2.20417 -0.00003 0.00000 -0.02108 -0.02115 2.18302 A48 2.04285 -0.00001 0.00000 0.00647 0.00648 2.04933 A49 2.11263 0.00002 0.00000 0.02508 0.02506 2.13768 A50 2.12771 -0.00001 0.00000 -0.03155 -0.03157 2.09614 A51 2.06389 -0.00002 0.00000 -0.00170 -0.00172 2.06217 A52 2.11838 0.00002 0.00000 0.02422 0.02423 2.14261 A53 2.10092 -0.00001 0.00000 -0.02253 -0.02252 2.07840 A54 1.92582 -0.00000 0.00000 0.00276 0.00283 1.92865 A55 2.14683 0.00003 0.00000 0.01184 0.01176 2.15859 A56 2.21053 -0.00003 0.00000 -0.01466 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0.00000 0.00000 -0.01115 -0.01116 2.08157 A76 2.09655 0.00001 0.00000 0.01667 0.01667 2.11322 A77 2.09391 -0.00001 0.00000 -0.00552 -0.00551 2.08839 A78 2.09268 0.00001 0.00000 0.00035 0.00039 2.09307 A79 2.09729 -0.00001 0.00000 -0.00120 -0.00122 2.09607 A80 2.09322 0.00000 0.00000 0.00085 0.00083 2.09405 A81 2.08870 0.00001 0.00000 0.01630 0.01630 2.10500 A82 2.09675 -0.00001 0.00000 -0.01727 -0.01727 2.07948 A83 2.09774 0.00000 0.00000 0.00097 0.00097 2.09871 A84 3.14129 0.00001 0.00000 -0.02259 -0.02259 3.11871 A85 3.14148 -0.00002 0.00000 0.00229 0.00229 3.14377 D1 0.00908 0.00001 0.00000 0.00260 0.00262 0.01170 D2 3.11356 0.00000 0.00000 0.00536 0.00556 3.11911 D3 -0.00522 -0.00001 0.00000 -0.00158 -0.00157 -0.00679 D4 3.13542 0.00001 0.00000 0.03684 0.03735 -3.11042 D5 -2.77679 -0.00001 0.00000 -0.18728 -0.18746 -2.96425 D6 -0.69670 -0.00001 0.00000 -0.21766 -0.21741 -0.91411 D7 1.42966 0.00000 0.00000 -0.17350 -0.17358 1.25608 D8 -3.14004 -0.00000 0.00000 0.03721 0.03729 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0.04853 0.04867 -0.93275 D46 -3.06849 -0.00000 0.00000 0.04350 0.04341 -3.02508 D47 1.11948 -0.00000 0.00000 0.04546 0.04565 1.16513 D48 -3.10476 0.00000 0.00000 0.02271 0.02227 -3.08249 D49 0.04666 0.00000 0.00000 0.02520 0.02472 0.07138 D50 1.12452 0.00001 0.00000 0.03048 0.03054 1.15506 D51 -2.00724 0.00001 0.00000 0.03297 0.03298 -1.97425 D52 -0.99674 -0.00001 0.00000 0.03823 0.03867 -0.95807 D53 2.15469 -0.00001 0.00000 0.04072 0.04112 2.19580 D54 1.12770 -0.00000 0.00000 0.02730 0.02698 1.15469 D55 -0.98186 -0.00000 0.00000 0.01567 0.01548 -0.96637 D56 -3.06360 -0.00000 0.00000 0.02593 0.02580 -3.03780 D57 -1.09346 0.00000 0.00000 0.05118 0.05107 -1.04240 D58 3.08016 0.00000 0.00000 0.03956 0.03957 3.11973 D59 0.99842 0.00000 0.00000 0.04981 0.04988 1.04831 D60 -3.12235 0.00001 0.00000 0.02617 0.02629 -3.09606 D61 1.05127 0.00001 0.00000 0.01455 0.01479 1.06607 D62 -1.03046 0.00001 0.00000 0.02481 0.02511 -1.00535 D63 1.92208 -0.00000 0.00000 -0.08722 -0.08741 1.83467 D64 -1.26185 -0.00001 0.00000 -0.08225 -0.08251 -1.34436 D65 -2.15836 0.00000 0.00000 -0.09012 -0.09001 -2.24836 D66 0.94090 -0.00000 0.00000 -0.08515 -0.08510 0.85579 D67 -0.11394 0.00000 0.00000 -0.04748 -0.04731 -0.16125 D68 2.98531 -0.00000 0.00000 -0.04252 -0.04240 2.94291 D69 0.00646 0.00000 0.00000 0.01250 0.01257 0.01903 D70 -3.13558 0.00000 0.00000 0.01811 0.01810 -3.11748 D71 3.13867 0.00000 0.00000 0.01009 0.01019 -3.13433 D72 -0.00337 0.00000 0.00000 0.01569 0.01572 0.01235 D73 3.13562 -0.00000 0.00000 -0.01482 -0.01487 3.12075 D74 0.00320 -0.00000 0.00000 -0.01981 -0.01976 -0.01656 D75 0.00316 -0.00000 0.00000 -0.01235 -0.01240 -0.00924 D76 -3.12925 -0.00001 0.00000 -0.01734 -0.01729 3.13664 D77 -3.14045 -0.00000 0.00000 -0.00478 -0.00476 3.13798 D78 0.00155 -0.00000 0.00000 0.00288 0.00303 0.00459 D79 0.00158 -0.00000 0.00000 -0.01022 -0.01017 -0.00859 D80 -3.13960 -0.00000 0.00000 -0.00257 -0.00238 3.14120 D81 -0.00125 0.00000 0.00000 0.00411 0.00404 0.00279 D82 -3.14028 0.00000 0.00000 0.00492 0.00492 -3.13536 D83 3.13108 0.00000 0.00000 0.00880 0.00881 3.13989 D84 -0.00794 0.00000 0.00000 0.00960 0.00968 0.00174 D85 0.00078 0.00001 0.00000 0.00041 0.00040 0.00118 D86 -3.13975 -0.00001 0.00000 -0.04236 -0.04210 3.10133 D87 -3.14115 0.00001 0.00000 -0.00407 -0.00413 3.13790 D88 0.00150 -0.00001 0.00000 -0.04684 -0.04663 -0.04513 D89 -3.07629 -0.00002 0.00000 -0.12567 -0.12575 3.08115 D90 0.06613 -0.00002 0.00000 -0.13240 -0.13235 -0.06622 D91 0.06566 -0.00002 0.00000 -0.12099 -0.12104 -0.05538 D92 -3.07511 -0.00002 0.00000 -0.12772 -0.12764 3.08044 D93 -3.14143 0.00000 0.00000 -0.00424 -0.00421 3.13755 D94 0.00059 -0.00000 0.00000 0.00079 0.00084 0.00143 D95 -0.00025 -0.00000 0.00000 -0.01195 -0.01179 -0.01204 D96 -3.14142 -0.00000 0.00000 -0.00693 -0.00674 3.13502 D97 3.14128 -0.00000 0.00000 0.00712 0.00723 -3.13467 D98 -0.00073 -0.00000 0.00000 0.00204 0.00209 0.00136 D99 -0.00285 0.00000 0.00000 0.00639 0.00646 0.00361 D100 3.13832 0.00000 0.00000 0.00131 0.00132 3.13964 D101 -3.13841 -0.00000 0.00000 -0.01413 -0.01408 3.13069 D102 0.00769 -0.00000 0.00000 -0.03936 -0.03916 -0.03147 D103 0.00236 -0.00000 0.00000 -0.00751 -0.00750 -0.00513 D104 -3.13472 -0.00001 0.00000 -0.03275 -0.03257 3.11589 D105 3.13906 0.00000 0.00000 0.01397 0.01403 -3.13009 D106 -0.00174 -0.00000 0.00000 -0.00775 -0.00742 -0.00916 D107 -0.00173 0.00000 0.00000 0.00747 0.00747 0.00574 D108 3.14065 -0.00000 0.00000 -0.01425 -0.01398 3.12667 D109 -0.00137 0.00000 0.00000 0.00301 0.00293 0.00155 D110 -3.14075 -0.00000 0.00000 -0.00144 -0.00157 3.14086 D111 3.13580 0.00000 0.00000 0.02769 0.02791 -3.11948 D112 -0.00358 0.00000 0.00000 0.02325 0.02341 0.01983 D113 0.00011 -0.00000 0.00000 -0.00291 -0.00288 -0.00277 D114 -3.14055 -0.00000 0.00000 -0.00662 -0.00666 3.13597 D115 3.14091 0.00000 0.00000 0.01894 0.01926 -3.12301 D116 0.00025 0.00000 0.00000 0.01523 0.01548 0.01573 D117 -0.00029 0.00000 0.00000 0.00175 0.00174 0.00145 D118 3.14127 0.00000 0.00000 0.00219 0.00223 -3.13969 D119 3.13908 0.00000 0.00000 0.00622 0.00621 -3.13789 D120 -0.00254 0.00000 0.00000 0.00665 0.00669 0.00415 D121 0.00092 -0.00000 0.00000 -0.00179 -0.00174 -0.00082 D122 -3.14064 -0.00000 0.00000 -0.00223 -0.00223 3.14032 D123 3.14158 -0.00000 0.00000 0.00190 0.00204 -3.13956 D124 0.00003 -0.00000 0.00000 0.00147 0.00155 0.00157 Item Value Threshold Converged? Maximum Force 0.000111 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.899169 0.001800 NO RMS Displacement 0.152540 0.001200 NO Predicted change in Energy=-1.070075D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.730875 -1.568939 2.604830 2 9 0 -3.610660 -1.099615 1.705601 3 9 0 -6.990630 -1.281984 -1.531685 4 8 0 -0.857427 0.384223 -1.258892 5 7 0 -2.187404 2.065784 0.813909 6 7 0 1.536944 -1.027953 0.229310 7 7 0 -1.950200 2.836907 -0.284739 8 7 0 -3.479217 3.825877 1.055622 9 7 0 8.732086 0.702099 -1.638627 10 6 0 -1.586383 -0.151838 -0.161070 11 6 0 -0.887974 -1.533506 0.215366 12 6 0 -1.450963 0.840796 1.030530 13 6 0 -3.074538 -0.442667 -0.528268 14 6 0 -0.724797 -2.472657 -1.000147 15 6 0 0.463654 -1.339260 0.882055 16 6 0 -4.003957 -0.910181 0.416598 17 6 0 -3.543411 -0.261301 -1.829132 18 6 0 2.640769 -0.931874 1.038811 19 6 0 -5.309966 -1.198149 0.108252 20 6 0 -4.860907 -0.536308 -2.190779 21 6 0 -3.105473 2.694923 1.600943 22 6 0 2.416420 -1.187606 2.368956 23 6 0 -5.718933 -0.999746 -1.217582 24 6 0 3.956401 -0.565503 0.448637 25 6 0 -2.773164 3.867495 -0.087863 26 6 0 5.075112 -0.393572 1.276450 27 6 0 4.082576 -0.396618 -0.951433 28 6 0 6.303097 -0.066225 0.737458 29 6 0 5.308838 -0.069998 -1.495026 30 6 0 6.422255 0.096269 -0.659532 31 6 0 7.692890 0.432227 -1.213990 32 1 0 -1.550776 -1.981614 0.953355 33 1 0 -0.384707 1.053131 1.107552 34 1 0 -1.814472 0.429750 1.967145 35 1 0 -0.025788 -2.035220 -1.707491 36 1 0 -1.679092 -2.650520 -1.487921 37 1 0 -0.341372 -3.427245 -0.643235 38 1 0 -1.166092 1.296876 -1.395221 39 1 0 -2.826652 0.102864 -2.551566 40 1 0 -6.015890 -1.558197 0.846205 41 1 0 -5.232225 -0.403405 -3.201342 42 1 0 -3.449000 2.306615 2.545297 43 1 0 3.123305 -1.207663 3.182878 44 1 0 -2.831301 4.666502 -0.809120 45 1 0 4.971386 -0.499499 2.346902 46 1 0 3.211685 -0.547852 -1.567645 47 1 0 7.174115 0.069491 1.369916 48 1 0 5.412565 0.055702 -2.569495 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.458453 0.000000 3 F 8.764401 4.683746 0.000000 4 O 4.611496 4.309326 6.361355 0.000000 5 N 4.993492 3.583368 6.307166 2.982112 0.000000 6 N 2.566225 5.355595 8.711209 3.153094 4.876857 7 N 5.911788 4.713256 6.627675 2.856359 1.363057 8 N 7.016335 4.969931 6.716728 4.906704 2.196618 9 N 9.337233 12.914078 15.847770 9.602292 11.274300 10 C 3.876604 2.912120 5.688735 1.422656 2.495929 11 C 2.886428 3.134020 6.352783 2.419102 3.873198 12 C 3.611877 2.980806 6.462125 2.408776 1.445637 13 C 5.056279 2.389389 4.128811 2.476517 2.980062 14 C 3.991435 4.187425 6.400070 2.871638 5.101713 15 C 1.758440 4.163615 7.835545 3.049476 4.315909 16 C 5.257466 1.360918 3.585284 3.792545 3.509144 17 C 6.295987 3.633405 3.607435 2.820707 3.773559 18 C 2.550679 6.289127 9.974662 4.387360 5.687512 19 C 6.546919 2.334282 2.349692 4.919156 4.571827 20 C 7.438563 4.130643 2.350778 4.212320 4.790266 21 C 5.822875 3.829449 6.381504 4.309490 1.363117 22 C 1.744166 6.064114 10.184130 5.133225 5.847898 23 C 7.518965 3.605522 1.339975 5.054831 5.098640 24 C 4.007502 7.689320 11.147758 5.195245 6.693537 25 C 7.005976 5.346971 6.810931 4.144218 2.098207 26 C 4.692385 8.724981 12.420025 6.498303 7.681569 27 C 5.025460 8.169450 11.123689 5.010776 6.963656 28 C 6.065879 10.014379 13.540689 7.447242 8.754423 29 C 6.325614 9.532134 12.359093 6.187480 8.129354 30 C 6.769106 10.377061 13.511688 7.309988 8.954120 31 C 8.188877 11.774583 14.786656 8.550569 10.217685 32 H 2.846683 2.363666 6.021371 3.312394 4.099533 33 H 3.218946 3.924124 7.487093 2.504189 2.088399 34 H 3.298513 2.373532 6.477998 3.365312 2.036085 35 H 4.402961 5.037447 7.007660 2.597416 5.277147 36 H 4.871177 4.041639 5.485184 3.152341 5.272602 37 H 3.892678 4.650069 7.043019 3.895206 5.975322 38 H 5.273689 4.618894 6.371373 0.973034 2.552363 39 H 6.483775 4.492671 4.505183 2.372344 3.948179 40 H 6.972209 2.594993 2.584720 5.900353 5.271772 41 H 8.404086 5.214621 2.579078 4.851013 5.611602 42 H 5.700422 3.511926 6.484055 4.988356 2.155766 43 H 2.487646 6.894948 11.159046 6.173301 6.673163 44 H 7.951407 6.338717 7.294286 4.736707 3.132501 45 H 4.380886 8.626872 12.599426 6.910700 7.757513 46 H 4.960502 7.587027 10.228757 4.185901 6.453918 47 H 6.762012 10.853150 14.521907 8.456675 9.588137 48 H 7.164588 10.051358 12.518215 6.413923 8.558469 6 7 8 9 10 6 N 0.000000 7 N 5.230828 0.000000 8 N 7.028821 2.261089 0.000000 9 N 7.632322 10.977324 12.889255 0.000000 10 C 3.267284 3.013346 4.570052 10.458641 0.000000 11 C 2.477097 4.525366 6.011951 10.048919 1.593262 12 C 3.614107 2.442054 3.609037 10.527969 1.556783 13 C 4.709804 3.475492 4.570879 11.913847 1.560135 14 C 2.951984 5.495898 7.175273 9.995968 2.613921 15 C 1.294195 4.962707 6.500384 8.881889 2.588576 16 C 5.545316 4.330180 4.807697 13.001161 2.598740 17 C 5.534885 3.810823 5.003094 12.314718 2.573786 18 C 1.372207 6.085432 7.751819 6.851473 4.462845 19 C 6.850095 5.265373 5.430469 14.277316 3.877161 20 C 6.857918 4.846007 5.610423 13.660453 3.871698 21 C 6.106818 2.215990 1.310006 12.433583 3.676463 22 C 2.318847 6.504319 7.849738 7.714878 4.847295 23 C 7.398787 5.458338 5.785363 14.556975 4.348924 24 C 2.473001 6.855812 8.656850 5.363829 5.591539 25 C 6.530165 1.333471 1.344545 12.033096 4.191522 26 C 3.744004 7.888491 9.540914 4.803294 6.819120 27 C 2.876279 6.877103 8.890357 4.826734 5.729021 28 C 4.888696 8.808516 10.532965 3.483689 7.940943 29 C 4.256548 7.912555 9.945530 3.512176 7.023546 30 C 5.091187 8.817572 10.718716 2.580887 8.027970 31 C 6.489292 9.981742 11.894703 1.154589 9.357065 32 H 3.311756 4.991048 6.120155 10.938828 2.142730 33 H 2.965630 2.751563 4.155335 9.527888 2.122588 34 H 4.046845 3.299062 3.890492 11.149245 2.218010 35 H 2.684756 5.428186 7.342576 9.175947 2.893787 36 H 3.990550 5.624322 7.187056 10.938711 2.830643 37 H 3.169544 6.477379 8.083314 10.018479 3.537064 38 H 3.917951 2.054188 4.213434 9.919019 1.948986 39 H 5.296507 3.658095 5.224794 11.610210 2.705108 40 H 7.596513 6.093095 5.955402 15.125677 4.755311 41 H 7.614531 5.456912 6.251529 14.094900 4.753810 42 H 6.429835 3.246031 2.127957 12.979159 4.103384 43 H 3.357439 7.356858 8.570591 7.638882 5.871789 44 H 7.251670 2.097316 2.145626 12.252204 5.018585 45 H 4.069256 8.121913 9.580655 5.609915 7.029588 46 H 2.502858 6.304561 8.413037 5.660587 5.015648 47 H 5.855174 9.677271 11.300561 3.446563 8.896023 48 H 4.901842 8.195457 10.315982 3.507644 7.404650 11 12 13 14 15 11 C 0.000000 12 C 2.572695 0.000000 13 C 2.554208 2.590969 0.000000 14 C 1.544702 3.953472 3.140830 0.000000 15 C 1.519574 2.905244 3.913015 2.497938 0.000000 16 C 3.184081 3.156043 1.405404 3.898895 4.512239 17 C 3.584665 3.710880 1.394627 3.677213 4.956723 18 C 3.673153 4.459227 5.946410 4.225920 2.220443 19 C 4.435984 4.460919 2.443983 4.886379 5.826952 20 C 4.750593 4.888862 2.442095 4.719582 6.199838 21 C 4.971593 2.549620 3.791960 6.255971 5.434160 22 C 3.959371 4.567543 6.252956 4.782202 2.459099 23 C 5.067188 5.163058 2.788964 5.211347 6.538205 24 C 4.945646 5.617461 7.099544 5.258311 3.603586 25 C 5.728586 3.487109 4.343072 6.724999 6.207095 26 C 6.163095 6.646337 8.347227 6.568442 4.723920 27 C 5.230708 6.006616 7.169761 5.236712 4.164955 28 C 7.357785 7.812428 9.470153 7.628990 5.978346 29 C 6.593010 7.273438 8.447159 6.513251 5.544128 30 C 7.540628 8.086916 9.512978 7.602352 6.319982 31 C 8.918430 9.424163 10.824655 8.907387 7.732621 32 H 1.088455 2.825229 2.624007 2.177048 2.115569 33 H 2.782079 1.089918 3.485471 4.121801 2.548352 34 H 2.789534 1.085516 2.928474 4.291408 3.081667 35 H 2.166209 4.218929 3.636162 1.086416 2.725741 36 H 2.185125 4.310908 2.782592 1.086387 3.453628 37 H 2.149934 4.716870 4.048595 1.088870 2.708184 38 H 3.268395 2.484639 2.723928 3.815784 3.845942 39 H 3.753943 3.907490 2.110163 3.668515 4.969465 40 H 5.166632 5.160203 3.432948 5.678108 6.483340 41 H 5.641235 5.809881 3.435474 5.426230 7.070572 42 H 5.170490 2.904358 4.140721 6.544685 5.600682 43 H 5.000266 5.454605 7.264370 5.822869 3.519211 44 H 6.577704 4.463818 5.122660 7.445902 7.055918 45 H 6.320183 6.691471 8.544396 6.895114 4.813587 46 H 4.577974 5.515355 6.372438 4.418463 3.765505 47 H 8.300594 8.666145 10.435530 8.629747 6.874073 48 H 7.069500 7.790031 8.743334 6.820753 6.192805 16 17 18 19 20 16 C 0.000000 17 C 2.382530 0.000000 18 C 6.673829 6.849734 0.000000 19 C 1.372466 2.784216 8.009434 0.000000 20 C 2.769939 1.393632 8.176911 2.434180 0.000000 21 C 3.899580 4.549337 6.818280 4.716346 5.282003 22 C 6.716390 7.348576 1.372959 8.050338 8.612483 23 C 2.370592 2.377433 8.659130 1.401589 1.377715 24 C 7.967880 7.843976 1.487756 9.294173 9.203928 25 C 4.959388 4.546676 7.322159 5.668737 5.307957 26 C 9.134315 9.161936 2.504449 10.481501 10.524567 27 C 8.217498 7.677523 2.515229 9.486055 9.030027 28 C 10.346524 10.177385 3.775289 11.685050 11.551213 29 C 9.544022 8.860618 3.779121 10.798251 10.204177 30 C 10.529810 10.040435 4.270958 11.828357 11.404149 31 C 11.886004 11.274478 5.697351 13.171208 12.628934 32 H 2.730232 3.830444 4.321841 3.931860 4.788680 33 H 4.175043 4.508798 3.619182 5.506818 5.782878 34 H 2.998909 4.228298 4.750263 4.280656 5.244270 35 H 4.647935 3.941480 3.983726 5.649793 5.085144 36 H 3.472890 3.049669 5.291438 4.223790 3.884308 37 H 4.568740 4.656459 4.236664 5.497321 5.583781 38 H 4.025825 2.875386 5.038257 5.065301 4.200611 39 H 3.349971 1.080866 6.622249 3.864469 2.162614 40 H 2.156933 3.866848 8.681424 1.082837 3.406100 41 H 3.854213 2.180653 8.957802 3.404567 1.084794 42 H 3.897065 5.073336 7.059929 4.656797 5.701413 43 H 7.651056 8.394102 2.214931 8.976273 9.647515 44 H 5.828971 5.082399 8.043644 6.432689 5.753044 45 H 9.189750 9.486715 2.707364 10.545419 10.828937 46 H 7.492261 6.766226 2.695743 8.709194 8.096614 47 H 11.261343 11.189669 4.654416 12.611542 12.565321 48 H 9.925752 8.992116 4.655967 11.122731 10.297481 21 22 23 24 25 21 C 0.000000 22 C 6.793760 0.000000 23 C 5.331494 8.892835 0.000000 24 C 7.863094 2.538932 9.827356 0.000000 25 C 2.082648 7.649954 5.800332 8.076283 0.000000 26 C 8.750204 2.982063 11.095000 1.402265 9.034018 27 C 8.230450 3.798252 9.823654 1.415853 8.119704 28 C 9.843309 4.361828 12.215680 2.416543 9.926421 29 C 9.382454 4.954340 11.070372 2.419182 9.099600 30 C 10.131158 5.183319 12.203324 2.783239 9.955134 31 C 11.386320 6.580463 13.488052 4.209649 11.072828 32 H 4.970558 4.286376 4.801100 5.708687 6.065513 33 H 3.215818 3.802414 6.170455 4.679675 3.879999 34 H 2.632831 4.547278 5.237438 6.049741 4.118282 35 H 6.542511 4.827033 5.807247 4.760964 6.709197 36 H 6.336356 5.812816 4.372466 6.313187 6.755863 37 H 7.082198 4.657756 5.927967 5.277556 7.709428 38 H 3.833110 5.759868 5.102391 5.753973 3.301507 39 H 4.903044 7.305248 3.370542 7.446995 4.499460 40 H 5.208568 8.576710 2.158534 10.029460 6.389514 41 H 6.097922 9.494470 2.127866 9.888350 5.829350 42 H 1.077310 6.829629 5.499443 8.214926 3.134746 43 H 7.518668 1.078219 9.878889 2.929588 8.439391 44 H 3.125812 8.479937 6.372726 8.661912 1.077963 45 H 8.717593 2.646097 11.280013 2.153592 9.218284 46 H 7.775733 4.066763 8.948893 2.149490 7.583104 47 H 10.612078 5.021358 13.193525 3.406708 10.747014 48 H 9.844543 5.908553 11.262854 3.408142 9.364531 26 27 28 29 30 26 C 0.000000 27 C 2.438974 0.000000 28 C 1.380441 2.809310 0.000000 29 C 2.800072 1.380541 2.443880 0.000000 30 C 2.408893 2.408784 1.411447 1.401924 0.000000 31 C 3.706346 3.713527 2.447065 2.452532 1.426465 32 H 6.821192 6.154274 8.086944 7.530150 8.395727 33 H 5.650761 5.128139 6.790924 6.360133 7.097388 34 H 6.972896 6.631452 8.225147 7.935863 8.651839 35 H 6.133358 4.487237 7.064665 5.689066 6.871588 36 H 7.639033 6.210049 8.680220 7.449182 8.594353 37 H 6.498204 5.371313 7.573093 6.627332 7.626406 38 H 6.996289 5.532937 7.886390 6.618386 7.717883 39 H 8.794204 7.109666 9.705595 8.205630 9.440451 40 H 11.160276 10.322780 12.409482 11.659569 12.637719 41 H 11.237967 9.582675 12.193912 10.683477 11.938902 42 H 9.031138 8.732653 10.198139 9.933390 10.611232 43 H 2.847237 4.320939 4.170616 5.287118 5.229476 44 H 9.615888 8.570714 10.403261 9.442816 10.321711 45 H 1.080670 3.417539 2.133422 3.880561 3.390959 46 H 3.403680 1.077516 3.886167 2.152132 3.398135 47 H 2.151506 3.894037 1.084940 3.421492 2.164410 48 H 3.886774 2.142799 3.426930 1.086758 2.160805 31 32 33 34 35 31 C 0.000000 32 H 9.796396 0.000000 33 H 8.427494 3.254716 0.000000 34 H 10.025445 2.629065 1.780936 0.000000 35 H 8.118486 3.067339 4.194187 4.772674 0.000000 36 H 9.869772 2.534507 4.704141 4.630752 1.777701 37 H 8.931441 2.470143 4.810499 4.884723 1.780440 38 H 8.902922 4.051209 2.633221 3.532395 3.535629 39 H 10.609352 4.272865 4.500583 4.642210 3.623356 40 H 14.004886 4.486424 6.212693 4.781249 6.529184 41 H 13.103680 5.771076 6.647293 6.252075 5.656978 42 H 11.907446 4.952418 3.609463 2.555106 6.975394 43 H 6.550022 5.236106 4.660935 5.342356 5.875146 44 H 11.351282 6.995964 4.766121 5.166397 7.320592 45 H 4.577625 6.832074 5.712650 6.859707 6.615760 46 H 4.600742 5.576034 4.759607 6.221953 3.565536 47 H 2.660315 8.972418 7.627068 9.015607 8.107949 48 H 2.679374 8.065311 6.937140 8.541140 5.889880 36 37 38 39 40 36 H 0.000000 37 H 1.762467 0.000000 38 H 3.981671 4.854170 0.000000 39 H 3.166917 4.720171 2.349523 0.000000 40 H 5.044713 6.157266 6.057720 4.947243 0.000000 41 H 4.539834 6.293486 4.763031 2.542695 4.281392 42 H 6.631185 7.259562 4.664647 5.587651 4.940912 43 H 6.852825 5.618689 6.755045 8.366798 9.439692 44 H 7.438224 8.469711 3.804052 4.884970 7.185304 45 H 7.972553 6.762988 7.409391 9.228608 11.139710 46 H 5.324215 4.665795 4.753702 6.152483 9.591433 47 H 9.692521 8.530093 8.871951 10.742182 13.300371 48 H 7.667140 6.996369 6.796923 8.239371 12.036663 41 42 43 44 45 41 H 0.000000 42 H 6.599088 0.000000 43 H 10.546088 7.480097 0.000000 44 H 6.098453 4.147618 9.268182 0.000000 45 H 11.614900 8.877867 2.148431 9.875725 0.000000 46 H 8.601712 8.332406 4.796939 8.017639 4.292151 47 H 13.230166 10.919561 4.618118 11.224484 2.475938 48 H 10.673405 10.476404 6.318749 9.608315 4.967277 46 47 48 46 H 0.000000 47 H 4.971039 0.000000 48 H 2.492359 4.315345 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): 0.2672697 0.0612012 0.0593464 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 3072.3080667438 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 : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.10D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 7.25D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-127815.chk" B after Tr= -0.009398 0.002518 0.009381 Rot= 0.999998 -0.001510 0.000212 0.001210 Ang= -0.22 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= 42367692. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 753. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3409 674. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 753. Iteration 1 A^-1*A deviation from orthogonality is 3.28D-15 for 810 239. Error on total polarization charges = 0.02236 SCF Done: E(RB3LYP) = -1795.82001140 A.U. after 16 cycles NFock= 16 Conv=0.41D-08 -V/T= 2.0034 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.007342097 0.000759513 0.000714564 2 9 0.000246737 -0.000319956 0.001366016 3 9 -0.010758101 -0.001987772 -0.002984017 4 8 -0.008824751 -0.001336551 -0.001223499 5 7 -0.005795080 0.014045912 0.004749633 6 7 0.002773856 0.001097081 -0.003126911 7 7 -0.010983579 0.004119290 0.005335869 8 7 -0.008173460 0.008540810 -0.000496371 9 7 0.005102506 0.001477062 -0.002974313 10 6 0.000003819 -0.010891279 0.000854277 11 6 -0.000318266 0.008475271 0.003013280 12 6 -0.000583141 -0.007704586 -0.002904067 13 6 0.006658197 0.002509762 0.007110119 14 6 -0.002010219 0.004970134 0.008090898 15 6 -0.005841462 -0.001278076 -0.005031446 16 6 0.009209352 0.003188876 -0.005368983 17 6 0.004488879 0.000683896 0.002920313 18 6 0.013081092 0.003726547 0.001258295 19 6 -0.013107541 -0.000245233 -0.010875692 20 6 -0.001504724 0.000726576 -0.004350960 21 6 0.011575822 -0.017662063 0.001798140 22 6 -0.010164485 -0.002899933 -0.003058899 23 6 0.012488028 -0.000853559 0.015097003 24 6 -0.010410522 -0.002893986 -0.003367601 25 6 0.013401479 -0.000216389 -0.015497553 26 6 -0.002154703 0.001161557 -0.001743944 27 6 -0.001071531 -0.003346114 0.016783830 28 6 0.003663455 0.001487212 -0.006857326 29 6 0.002504080 0.001235378 -0.005717615 30 6 0.002557732 0.000096531 0.004487480 31 6 -0.003747933 -0.001143143 0.002337747 32 1 -0.000057351 -0.003932307 -0.000092479 33 1 -0.000968054 0.004160062 0.003389345 34 1 0.000828938 -0.003066329 0.000612765 35 1 0.000549936 -0.001287984 -0.001756567 36 1 -0.002705818 0.000200681 -0.001657269 37 1 0.001787840 -0.002060712 -0.001552737 38 1 0.001890914 0.001149716 0.000933176 39 1 -0.002362604 -0.000484950 -0.003777013 40 1 0.001912052 0.000089070 0.001045447 41 1 0.002782519 0.000724391 0.000650095 42 1 0.000690230 -0.002790745 0.000620022 43 1 -0.002568492 0.000043082 0.001259408 44 1 -0.000896804 0.001712870 -0.000032106 45 1 0.001950804 -0.000376130 0.000841250 46 1 -0.001216996 0.000762956 -0.002825917 47 1 -0.001672088 -0.000241951 -0.000500095 48 1 0.000407343 -0.000124486 0.002504408 ------------------------------------------------------------------- Cartesian Forces: Max 0.017662063 RMS 0.005387553 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015507555 RMS 0.003065185 Search for a local minimum. Step number 17 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 17 16 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 0 1 1 -1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.01185 0.00004 0.00260 0.00329 0.00628 Eigenvalues --- 0.00713 0.00889 0.01192 0.01370 0.01498 Eigenvalues --- 0.01607 0.01763 0.01765 0.02012 0.02033 Eigenvalues --- 0.02050 0.02107 0.02113 0.02129 0.02141 Eigenvalues --- 0.02156 0.02158 0.02163 0.02187 0.02193 Eigenvalues --- 0.02228 0.02239 0.02280 0.02284 0.02296 Eigenvalues --- 0.02367 0.02452 0.02468 0.02884 0.03245 Eigenvalues --- 0.03722 0.04604 0.04709 0.05119 0.05290 Eigenvalues --- 0.05547 0.05603 0.05843 0.05915 0.06353 Eigenvalues --- 0.07096 0.07822 0.08913 0.09335 0.12537 Eigenvalues --- 0.13834 0.15288 0.15788 0.15984 0.15998 Eigenvalues --- 0.15999 0.16001 0.16002 0.16005 0.16019 Eigenvalues --- 0.16022 0.16035 0.16076 0.16207 0.17082 Eigenvalues --- 0.17580 0.18629 0.18808 0.19350 0.21966 Eigenvalues --- 0.22398 0.22655 0.23173 0.23287 0.23819 Eigenvalues --- 0.24055 0.24220 0.24485 0.24890 0.24977 Eigenvalues --- 0.25009 0.25113 0.25338 0.25776 0.26008 Eigenvalues --- 0.26202 0.27010 0.27541 0.28610 0.30117 Eigenvalues --- 0.30830 0.31328 0.31752 0.33650 0.34566 Eigenvalues --- 0.34691 0.34793 0.34880 0.34962 0.35103 Eigenvalues --- 0.35330 0.35617 0.35632 0.35678 0.35719 Eigenvalues --- 0.35787 0.35798 0.35892 0.36110 0.36286 Eigenvalues --- 0.36404 0.37933 0.39851 0.41030 0.41385 Eigenvalues --- 0.42254 0.42670 0.43933 0.44402 0.45229 Eigenvalues --- 0.45679 0.46208 0.46495 0.47013 0.47371 Eigenvalues --- 0.47573 0.48042 0.48274 0.48759 0.50142 Eigenvalues --- 0.51028 0.52018 0.53255 0.54284 0.59643 Eigenvalues --- 0.62487 0.65664 1.30067 RFO step: Lambda=-1.18491172D-02 EMin=-1.18486433D-02 I= 1 Eig= -1.18D-02 Dot1= 4.49D-05 I= 1 Stepn= 6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 4.49D-05. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= -4.18D-08. Quartic linear search produced a step of -0.99282. Iteration 1 RMS(Cart)= 0.19386461 RMS(Int)= 0.02256998 Iteration 2 RMS(Cart)= 0.03775514 RMS(Int)= 0.00166552 Iteration 3 RMS(Cart)= 0.00174465 RMS(Int)= 0.00055233 Iteration 4 RMS(Cart)= 0.00000783 RMS(Int)= 0.00055231 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00055231 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.32297 -0.00032 0.00774 -0.03690 -0.02909 3.29388 R2 3.29600 -0.00836 -0.04306 0.01944 -0.02366 3.27234 R3 2.57176 0.00141 0.00732 -0.01010 -0.00278 2.56898 R4 2.53219 0.01133 0.03199 0.02787 0.05986 2.59204 R5 2.68843 -0.00340 -0.00680 0.02190 0.01510 2.70353 R6 1.83877 0.00035 0.00293 -0.00045 0.00248 1.84125 R7 2.57580 0.00196 -0.00360 0.02013 0.01705 2.59286 R8 2.73186 0.00718 0.02705 -0.01545 0.01160 2.74345 R9 2.57592 -0.01310 -0.03376 -0.00245 -0.03556 2.54036 R10 2.44567 0.00644 0.00627 0.00206 0.00839 2.45406 R11 2.59310 0.00583 0.02097 -0.01538 0.00557 2.59866 R12 2.51989 -0.00794 -0.01825 0.00917 -0.00945 2.51044 R13 2.47555 0.01551 0.03092 -0.00440 0.02644 2.50199 R14 2.54082 0.00951 0.02575 -0.01648 0.00854 2.54937 R15 2.18186 0.00603 0.00474 -0.00832 -0.00357 2.17828 R16 3.01083 -0.00583 -0.03924 0.00615 -0.03309 2.97774 R17 2.94189 -0.00120 -0.00552 0.00205 -0.00347 2.93842 R18 2.94823 -0.01054 -0.03079 0.02536 -0.00543 2.94280 R19 2.91906 -0.00382 -0.01056 0.01193 0.00137 2.92043 R20 2.87158 -0.00179 -0.01354 0.00765 -0.00589 2.86568 R21 2.05688 0.00159 0.00504 0.00226 0.00731 2.06419 R22 2.05965 0.00010 0.00057 -0.00240 -0.00183 2.05781 R23 2.05133 0.00141 0.00388 -0.00075 0.00313 2.05446 R24 2.65583 -0.00511 -0.01849 0.02076 0.00224 2.65807 R25 2.63546 0.00062 0.00870 -0.01171 -0.00301 2.63245 R26 2.05303 0.00098 0.00528 -0.00264 0.00265 2.05568 R27 2.05297 0.00309 0.00939 -0.00063 0.00876 2.06173 R28 2.05767 0.00193 0.00577 -0.00276 0.00301 2.06068 R29 2.59359 0.00778 0.02384 -0.00136 0.02245 2.61604 R30 2.63358 0.00066 -0.00121 0.01002 0.00883 2.64242 R31 2.04254 0.00080 0.00065 0.00030 0.00095 2.04349 R32 2.59452 0.00014 -0.00029 0.00611 0.00573 2.60025 R33 2.81145 -0.00527 -0.02599 0.00891 -0.01708 2.79437 R34 2.64862 -0.00951 -0.03199 0.00204 -0.02994 2.61868 R35 2.04627 -0.00056 -0.00206 -0.00108 -0.00314 2.04313 R36 2.60350 0.00405 0.01151 -0.01805 -0.00651 2.59699 R37 2.04996 -0.00147 -0.00478 -0.00108 -0.00586 2.04411 R38 2.03582 0.00133 0.00299 0.00091 0.00390 2.03973 R39 2.03754 -0.00073 -0.00019 0.00095 0.00076 2.03830 R40 2.64990 0.00236 0.00658 -0.00512 0.00147 2.65136 R41 2.67557 -0.00873 -0.02091 0.00384 -0.01710 2.65848 R42 2.03705 0.00134 0.00250 0.00068 0.00318 2.04024 R43 2.60866 0.00513 0.00971 -0.00968 0.00005 2.60871 R44 2.04217 0.00068 0.00349 0.00480 0.00830 2.05047 R45 2.60884 0.00600 0.01251 -0.00187 0.01062 2.61946 R46 2.03621 0.00249 0.00736 -0.00225 0.00511 2.04132 R47 2.66725 -0.00544 -0.01305 0.00346 -0.00956 2.65768 R48 2.05024 -0.00166 -0.00425 0.00515 0.00091 2.05115 R49 2.64925 -0.00013 0.00174 -0.00404 -0.00230 2.64695 R50 2.05367 -0.00245 -0.00739 0.00563 -0.00176 2.05191 R51 2.69563 0.00153 0.00265 0.00581 0.00846 2.70409 A1 1.55660 0.00188 0.00248 0.00697 0.00940 1.56600 A2 1.87444 0.00111 0.01405 0.02619 0.04024 1.91468 A3 2.10774 0.00085 -0.00175 -0.03204 -0.03772 2.07002 A4 1.89808 0.00197 0.00768 0.00163 0.00744 1.90552 A5 2.27533 -0.00276 -0.00392 0.03663 0.02821 2.30354 A6 1.96754 -0.00112 -0.00217 -0.00024 -0.00245 1.96509 A7 1.78322 0.00750 0.01496 -0.01229 0.00376 1.78698 A8 1.80383 -0.00017 -0.00511 0.00743 0.00208 1.80591 A9 1.85926 0.00068 0.01202 -0.00781 0.00447 1.86372 A10 1.88160 0.00126 0.02080 -0.01037 0.01040 1.89201 A11 1.95775 -0.00269 -0.03241 -0.01119 -0.04366 1.91409 A12 1.91130 0.00175 0.01047 0.00784 0.01833 1.92963 A13 1.88818 0.00109 0.02029 0.01040 0.03066 1.91883 A14 1.96274 -0.00186 -0.02916 0.01056 -0.01913 1.94361 A15 1.96885 -0.00438 -0.01885 -0.00113 -0.01991 1.94894 A16 1.96352 0.00256 0.01913 0.00115 0.02029 1.98381 A17 1.82377 0.00229 0.02927 0.01186 0.04139 1.86515 A18 1.90603 0.00210 0.01661 0.00011 0.01666 1.92270 A19 1.92575 -0.00117 -0.03838 0.00296 -0.03539 1.89037 A20 1.87213 -0.00141 -0.00986 -0.01529 -0.02531 1.84682 A21 1.96199 -0.00237 -0.00099 0.01450 0.01353 1.97552 A22 1.92183 -0.00336 -0.03546 -0.00833 -0.04383 1.87800 A23 1.85414 0.00356 0.01742 0.00327 0.02084 1.87498 A24 1.83735 0.00551 0.06010 -0.01490 0.04525 1.88260 A25 1.97127 -0.00233 -0.02637 0.00361 -0.02291 1.94837 A26 1.91814 -0.00129 -0.01721 0.00137 -0.01589 1.90225 A27 2.13481 0.00226 0.01662 -0.00950 0.00707 2.14188 A28 2.11295 -0.00099 -0.00372 -0.00170 -0.00546 2.10749 A29 2.03536 -0.00128 -0.01287 0.01135 -0.00156 2.03380 A30 1.91293 0.00234 0.02175 -0.01645 0.00535 1.91828 A31 1.93912 -0.00126 -0.00653 0.00025 -0.00633 1.93278 A32 1.88838 0.00297 0.02517 0.00211 0.02735 1.91574 A33 1.91641 -0.00107 -0.01721 0.00336 -0.01392 1.90249 A34 1.91754 -0.00254 -0.02255 0.00931 -0.01307 1.90447 A35 1.88910 -0.00048 -0.00130 0.00185 0.00052 1.88962 A36 1.98180 -0.00177 -0.00481 0.00430 -0.00047 1.98132 A37 2.15114 -0.00767 -0.05045 0.00560 -0.04489 2.10625 A38 2.14972 0.00944 0.05511 -0.01011 0.04496 2.19468 A39 2.08515 -0.00065 -0.00008 0.00945 0.00934 2.09449 A40 2.04720 -0.00115 -0.01464 0.00276 -0.01190 2.03530 A41 2.15083 0.00181 0.01473 -0.01215 0.00251 2.15334 A42 2.13439 -0.00036 0.00174 -0.00241 -0.00061 2.13377 A43 2.03121 0.00463 0.03382 -0.02752 0.00629 2.03749 A44 2.11758 -0.00427 -0.03559 0.02993 -0.00568 2.11190 A45 2.01202 -0.00316 -0.01582 0.00710 -0.00887 2.00314 A46 2.08814 -0.00190 -0.00518 0.00129 -0.00381 2.08433 A47 2.18302 0.00506 0.02100 -0.00842 0.01266 2.19568 A48 2.04933 -0.00054 -0.00643 -0.00858 -0.01501 2.03433 A49 2.13768 -0.00188 -0.02488 0.00424 -0.02063 2.11705 A50 2.09614 0.00242 0.03134 0.00432 0.03566 2.13180 A51 2.06217 0.00053 0.00170 -0.01164 -0.00986 2.05231 A52 2.14261 -0.00288 -0.02406 0.00949 -0.01461 2.12800 A53 2.07840 0.00235 0.02236 0.00217 0.02448 2.10288 A54 1.92865 -0.00231 -0.00281 -0.00235 -0.00410 1.92455 A55 2.15859 -0.00145 -0.01168 0.01974 0.00757 2.16616 A56 2.19580 0.00377 0.01462 -0.01764 -0.00349 2.19231 A57 1.90674 0.00416 0.02036 -0.01834 0.00205 1.90878 A58 2.12635 -0.00481 -0.02493 0.02605 0.00143 2.12778 A59 2.24935 0.00065 0.00531 -0.00855 -0.00295 2.24641 A60 2.05878 0.00061 0.00690 -0.01500 -0.00814 2.05064 A61 2.09016 -0.00045 -0.00806 -0.00831 -0.01640 2.07375 A62 2.13424 -0.00016 0.00118 0.02333 0.02455 2.15879 A63 2.09613 0.00747 0.02534 -0.01618 0.00916 2.10529 A64 2.09491 -0.00252 -0.00062 0.00677 0.00616 2.10107 A65 2.09213 -0.00495 -0.02470 0.00943 -0.01532 2.07681 A66 2.01056 -0.00694 -0.01430 0.00585 -0.00880 2.00177 A67 2.10291 0.00489 0.02413 -0.00193 0.02232 2.12524 A68 2.16961 0.00207 -0.00974 -0.00381 -0.01343 2.15618 A69 2.10396 0.00182 0.00855 -0.00345 0.00514 2.10909 A70 2.08997 0.00105 0.01185 -0.00911 0.00276 2.09274 A71 2.08907 -0.00286 -0.02023 0.01250 -0.00772 2.08136 A72 2.09064 0.00412 0.02164 -0.01191 0.00974 2.10037 A73 2.06774 -0.00022 0.01132 0.00274 0.01413 2.08186 A74 2.12462 -0.00388 -0.03277 0.00899 -0.02371 2.10091 A75 2.08157 0.00201 0.01108 0.00187 0.01299 2.09456 A76 2.11322 -0.00159 -0.01656 0.00283 -0.01375 2.09948 A77 2.08839 -0.00042 0.00547 -0.00470 0.00075 2.08915 A78 2.09307 0.00058 -0.00038 0.00669 0.00628 2.09935 A79 2.09607 0.00039 0.00121 -0.00696 -0.00573 2.09033 A80 2.09405 -0.00097 -0.00083 0.00026 -0.00055 2.09350 A81 2.10500 -0.00357 -0.01618 -0.00266 -0.01882 2.08618 A82 2.07948 0.00274 0.01714 0.00035 0.01749 2.09697 A83 2.09871 0.00084 -0.00096 0.00230 0.00133 2.10004 A84 3.11871 0.00179 0.02243 0.01460 0.03703 3.15574 A85 3.14377 -0.00011 -0.00227 -0.04040 -0.04268 3.10109 D1 0.01170 0.00010 -0.00260 0.01727 0.01464 0.02634 D2 3.11911 0.00013 -0.00552 0.01024 0.00489 3.12400 D3 -0.00679 -0.00006 0.00156 -0.01783 -0.01631 -0.02310 D4 -3.11042 -0.00044 -0.03708 0.00377 -0.03395 3.13882 D5 -2.96425 0.00042 0.18611 0.16637 0.35269 -2.61157 D6 -0.91411 0.00344 0.21585 0.16625 0.38191 -0.53219 D7 1.25608 0.00018 0.17233 0.16480 0.33711 1.59319 D8 -3.10275 0.00003 -0.03702 -0.09574 -0.12866 3.05178 D9 -0.02287 0.00069 0.01909 0.00019 0.01883 -0.00405 D10 -0.98961 -0.00103 -0.01466 -0.10249 -0.11749 -1.10709 D11 1.05298 0.00219 0.03630 -0.11747 -0.08173 0.97124 D12 3.12921 0.00091 0.00695 -0.11840 -0.11208 3.01713 D13 2.22871 -0.00208 -0.08447 -0.21949 -0.30328 1.92543 D14 -2.01189 0.00113 -0.03351 -0.23447 -0.26752 -2.27941 D15 0.06434 -0.00015 -0.06286 -0.23540 -0.29787 -0.23353 D16 0.01066 -0.00015 -0.01057 0.00949 -0.00119 0.00947 D17 -3.11345 -0.00090 -0.02345 0.02462 0.00023 -3.11322 D18 3.08264 0.00080 0.05274 0.11423 0.16978 -3.03077 D19 -0.04147 0.00004 0.03986 0.12936 0.17119 0.12972 D20 -0.01318 -0.00011 0.00288 -0.01144 -0.00847 -0.02165 D21 -3.12062 0.00023 0.00847 -0.00477 0.00393 -3.11669 D22 0.00783 0.00010 -0.00158 -0.00326 -0.00480 0.00303 D23 -3.12918 -0.00021 -0.00582 0.00492 -0.00107 -3.13025 D24 0.02910 -0.00139 -0.02272 -0.00970 -0.03173 -0.00263 D25 -3.12731 -0.00020 -0.01115 -0.00178 -0.01278 -3.14009 D26 0.00669 -0.00067 -0.00313 -0.01432 -0.01706 -0.01038 D27 3.13034 0.00003 0.00999 -0.02938 -0.01837 3.11197 D28 -0.02326 0.00138 0.01689 0.01515 0.03143 0.00817 D29 3.13379 0.00012 0.00474 0.00686 0.01175 -3.13764 D30 -0.90979 0.00027 -0.01267 0.01586 0.00318 -0.90662 D31 1.25599 0.00167 0.00975 0.01601 0.02572 1.28171 D32 -3.00202 0.00260 0.02571 0.00537 0.03116 -2.97086 D33 -2.94017 -0.00246 -0.04967 0.02832 -0.02123 -2.96141 D34 -0.77439 -0.00107 -0.02725 0.02847 0.00131 -0.77308 D35 1.25078 -0.00014 -0.01129 0.01783 0.00675 1.25753 D36 1.19828 -0.00195 -0.03326 0.00388 -0.02955 1.16873 D37 -2.91912 -0.00055 -0.01084 0.00403 -0.00701 -2.92613 D38 -0.89395 0.00038 0.00512 -0.00661 -0.00157 -0.89552 D39 1.23443 -0.00317 -0.09383 -0.00649 -0.10017 1.13426 D40 -0.85790 -0.00126 -0.08860 0.00505 -0.08353 -0.94143 D41 -2.95088 -0.00194 -0.09083 0.01097 -0.07991 -3.03079 D42 -3.03258 -0.00076 -0.06185 -0.01728 -0.07898 -3.11156 D43 1.15828 0.00115 -0.05663 -0.00575 -0.06234 1.09593 D44 -0.93471 0.00047 -0.05885 0.00018 -0.05872 -0.99343 D45 -0.93275 0.00060 -0.04832 0.00812 -0.04017 -0.97292 D46 -3.02508 0.00251 -0.04310 0.01966 -0.02353 -3.04861 D47 1.16513 0.00183 -0.04532 0.02559 -0.01992 1.14521 D48 -3.08249 0.00072 -0.02211 0.00742 -0.01479 -3.09728 D49 0.07138 0.00079 -0.02454 -0.00725 -0.03186 0.03952 D50 1.15506 0.00076 -0.03032 0.01694 -0.01332 1.14174 D51 -1.97425 0.00083 -0.03275 0.00227 -0.03039 -2.00464 D52 -0.95807 -0.00099 -0.03839 -0.00664 -0.04503 -1.00310 D53 2.19580 -0.00092 -0.04082 -0.02131 -0.06211 2.13370 D54 1.15469 0.00051 -0.02679 0.00028 -0.02642 1.12827 D55 -0.96637 0.00110 -0.01537 0.00693 -0.00842 -0.97480 D56 -3.03780 0.00058 -0.02561 0.00322 -0.02242 -3.06022 D57 -1.04240 -0.00125 -0.05070 -0.00048 -0.05109 -1.09349 D58 3.11973 -0.00066 -0.03928 0.00618 -0.03309 3.08663 D59 1.04831 -0.00118 -0.04953 0.00247 -0.04709 1.00121 D60 -3.09606 -0.00011 -0.02610 0.01634 -0.00974 -3.10580 D61 1.06607 0.00048 -0.01469 0.02299 0.00825 1.07432 D62 -1.00535 -0.00004 -0.02493 0.01928 -0.00575 -1.01110 D63 1.83467 0.00207 0.08678 0.03997 0.12663 1.96130 D64 -1.34436 0.00185 0.08191 0.03259 0.11443 -1.22993 D65 -2.24836 -0.00016 0.08936 0.03941 0.12872 -2.11964 D66 0.85579 -0.00038 0.08449 0.03203 0.11653 0.97232 D67 -0.16125 -0.00121 0.04697 0.03418 0.08123 -0.08002 D68 2.94291 -0.00143 0.04210 0.02680 0.06904 3.01194 D69 0.01903 -0.00006 -0.01248 0.00790 -0.00460 0.01443 D70 -3.11748 -0.00022 -0.01797 -0.00366 -0.02171 -3.13919 D71 -3.13433 -0.00013 -0.01012 0.02188 0.01177 -3.12256 D72 0.01235 -0.00029 -0.01561 0.01032 -0.00534 0.00701 D73 3.12075 0.00018 0.01477 0.00128 0.01605 3.13680 D74 -0.01656 0.00035 0.01962 -0.00139 0.01817 0.00161 D75 -0.00924 0.00023 0.01231 -0.01245 -0.00006 -0.00930 D76 3.13664 0.00039 0.01717 -0.01512 0.00206 3.13870 D77 3.13798 0.00005 0.00472 -0.01417 -0.00943 3.12855 D78 0.00459 -0.00010 -0.00301 -0.01035 -0.01340 -0.00881 D79 -0.00859 0.00020 0.01010 -0.00282 0.00720 -0.00139 D80 3.14120 0.00006 0.00236 0.00100 0.00323 -3.13875 D81 0.00279 -0.00008 -0.00401 0.00714 0.00317 0.00596 D82 -3.13536 -0.00010 -0.00488 0.00144 -0.00335 -3.13871 D83 3.13989 -0.00024 -0.00874 0.00979 0.00100 3.14089 D84 0.00174 -0.00026 -0.00961 0.00410 -0.00552 -0.00379 D85 0.00118 -0.00002 -0.00039 0.01594 0.01544 0.01662 D86 3.10133 0.00025 0.04180 -0.00668 0.03477 3.13610 D87 3.13790 0.00028 0.00410 0.00729 0.01139 -3.13390 D88 -0.04513 0.00055 0.04629 -0.01534 0.03071 -0.01441 D89 3.08115 0.00002 0.12484 0.01733 0.14222 -3.05981 D90 -0.06622 0.00012 0.13140 0.02073 0.15215 0.08594 D91 -0.05538 -0.00029 0.12017 0.02632 0.14646 0.09108 D92 3.08044 -0.00019 0.12672 0.02972 0.15639 -3.04636 D93 3.13755 0.00010 0.00418 0.00149 0.00569 -3.13995 D94 0.00143 -0.00007 -0.00084 -0.00296 -0.00382 -0.00239 D95 -0.01204 0.00022 0.01171 -0.00223 0.00941 -0.00263 D96 3.13502 0.00005 0.00669 -0.00668 -0.00009 3.13493 D97 -3.13467 -0.00018 -0.00718 -0.00357 -0.01082 3.13770 D98 0.00136 -0.00001 -0.00208 0.00095 -0.00116 0.00019 D99 0.00361 -0.00017 -0.00642 0.00193 -0.00447 -0.00085 D100 3.13964 -0.00000 -0.00131 0.00644 0.00518 -3.13836 D101 3.13069 0.00007 0.01398 0.00013 0.01407 -3.13843 D102 -0.03147 0.00040 0.03887 -0.00341 0.03529 0.00382 D103 -0.00513 -0.00003 0.00745 -0.00325 0.00420 -0.00093 D104 3.11589 0.00029 0.03234 -0.00679 0.02543 3.14132 D105 -3.13009 -0.00017 -0.01393 0.00127 -0.01271 3.14038 D106 -0.00916 0.00025 0.00736 -0.00821 -0.00104 -0.01020 D107 0.00574 -0.00004 -0.00741 0.00457 -0.00286 0.00288 D108 3.12667 0.00039 0.01388 -0.00491 0.00882 3.13549 D109 0.00155 0.00006 -0.00291 -0.00066 -0.00352 -0.00197 D110 3.14086 0.00007 0.00156 -0.00034 0.00129 -3.14103 D111 -3.11948 -0.00031 -0.02771 0.00314 -0.02473 3.13897 D112 0.01983 -0.00030 -0.02324 0.00345 -0.01992 -0.00009 D113 -0.00277 0.00008 0.00286 -0.00198 0.00087 -0.00190 D114 3.13597 0.00015 0.00661 -0.00361 0.00303 3.13900 D115 -3.12301 -0.00041 -0.01912 0.00790 -0.01140 -3.13441 D116 0.01573 -0.00034 -0.01537 0.00628 -0.00924 0.00649 D117 0.00145 -0.00001 -0.00173 0.00324 0.00150 0.00295 D118 -3.13969 -0.00007 -0.00221 0.00465 0.00242 -3.13727 D119 -3.13789 -0.00002 -0.00616 0.00292 -0.00327 -3.14116 D120 0.00415 -0.00008 -0.00665 0.00433 -0.00235 0.00180 D121 -0.00082 -0.00007 0.00172 -0.00189 -0.00020 -0.00101 D122 3.14032 -0.00001 0.00221 -0.00332 -0.00111 3.13921 D123 -3.13956 -0.00015 -0.00202 -0.00026 -0.00236 3.14127 D124 0.00157 -0.00009 -0.00153 -0.00169 -0.00327 -0.00170 Item Value Threshold Converged? Maximum Force 0.015508 0.000450 NO RMS Force 0.003065 0.000300 NO Maximum Displacement 1.181121 0.001800 NO RMS Displacement 0.215529 0.001200 NO Predicted change in Energy=-2.182913D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.770780 -1.814750 2.531486 2 9 0 -3.611877 -1.115784 1.793597 3 9 0 -7.097094 -1.128620 -1.347292 4 8 0 -0.924838 0.254266 -1.306329 5 7 0 -2.073298 2.076783 0.718210 6 7 0 1.548580 -1.031921 0.226354 7 7 0 -1.640540 2.817526 -0.352596 8 7 0 -3.459281 3.766133 0.582558 9 7 0 8.663460 1.060483 -1.580678 10 6 0 -1.591543 -0.233544 -0.138295 11 6 0 -0.895119 -1.593017 0.248766 12 6 0 -1.417574 0.812359 0.999106 13 6 0 -3.095762 -0.479416 -0.457569 14 6 0 -0.827118 -2.561792 -0.953396 15 6 0 0.482400 -1.419225 0.858580 16 6 0 -4.018144 -0.911597 0.512445 17 6 0 -3.594790 -0.270644 -1.741284 18 6 0 2.659652 -0.997699 1.035917 19 6 0 -5.357200 -1.136984 0.243098 20 6 0 -4.938029 -0.486865 -2.064117 21 6 0 -3.152220 2.669668 1.258167 22 6 0 2.435276 -1.377592 2.339257 23 6 0 -5.773391 -0.913097 -1.059573 24 6 0 3.955893 -0.563064 0.472488 25 6 0 -2.514024 3.818115 -0.378570 26 6 0 5.124360 -0.611384 1.247648 27 6 0 4.033990 -0.089496 -0.849910 28 6 0 6.336169 -0.203259 0.727415 29 6 0 5.249281 0.319073 -1.376765 30 6 0 6.411105 0.266304 -0.596147 31 6 0 7.666610 0.685113 -1.140111 32 1 0 -1.508925 -2.053427 1.026220 33 1 0 -0.352698 1.011171 1.110107 34 1 0 -1.809374 0.445324 1.944476 35 1 0 -0.190859 -2.143809 -1.730448 36 1 0 -1.822157 -2.737121 -1.365082 37 1 0 -0.416414 -3.519579 -0.632338 38 1 0 -0.947730 1.228306 -1.314954 39 1 0 -2.889150 0.064326 -2.489100 40 1 0 -6.037772 -1.466758 1.015766 41 1 0 -5.319282 -0.325535 -3.063458 42 1 0 -3.671931 2.302411 2.129991 43 1 0 3.138508 -1.437908 3.154886 44 1 0 -2.459613 4.601022 -1.120010 45 1 0 5.081067 -0.973812 2.269473 46 1 0 3.138272 -0.055648 -1.452756 47 1 0 7.234688 -0.244939 1.334920 48 1 0 5.299256 0.680724 -2.399373 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.498969 0.000000 3 F 8.798815 4.691704 0.000000 4 O 4.678116 4.325131 6.325409 0.000000 5 N 5.149833 3.703534 6.307094 2.956228 0.000000 6 N 2.555666 5.393848 8.788253 3.181381 4.798329 7 N 5.965767 4.895227 6.807016 2.827037 1.372081 8 N 7.268975 5.032198 6.396610 4.724881 2.189350 9 N 9.352607 12.915331 15.913570 9.626044 11.027045 10 C 3.899809 2.931264 5.707357 1.430649 2.510637 11 C 2.834642 3.161492 6.420869 2.414882 3.882772 12 C 3.746837 3.027196 6.444372 2.422661 1.451773 13 C 5.066332 2.395639 4.150148 2.443685 2.993667 14 C 3.905861 4.170348 6.443737 2.839770 5.085628 15 C 1.743049 4.210634 7.899307 3.076966 4.332824 16 C 5.275037 1.359447 3.603561 3.773025 3.571439 17 C 6.300716 3.634547 3.627325 2.755605 3.724844 18 C 2.544039 6.318236 10.044447 4.461177 5.652804 19 C 6.576339 2.334663 2.357253 4.897156 4.619312 20 C 7.448043 4.127490 2.363737 4.150809 4.745558 21 C 6.092723 3.850664 6.064440 4.167978 1.344299 22 C 1.731648 6.077364 10.223439 5.219542 5.906584 23 C 7.518967 3.585220 1.371649 4.993205 5.078443 24 C 3.993887 7.702076 11.216059 5.258683 6.586373 25 C 7.140555 5.501540 6.812719 4.010894 2.104614 26 C 4.695741 8.767800 12.504606 6.623061 7.701482 27 C 5.005884 8.154795 11.190540 4.991639 6.667138 28 C 6.068371 10.046545 13.623996 7.554315 8.713083 29 C 6.315425 9.519986 12.430996 6.174861 7.816561 30 C 6.776882 10.396212 13.600789 7.370248 8.774420 31 C 8.202585 11.792122 14.876139 8.603850 10.012787 32 H 2.742234 2.427025 6.141373 3.332775 4.179955 33 H 3.356837 3.951373 7.490287 2.596038 2.061450 34 H 3.479901 2.389318 6.424408 3.374410 2.057922 35 H 4.381451 5.017878 6.990959 2.543494 5.230000 36 H 4.770465 3.976064 5.514757 3.123625 5.251366 37 H 3.784924 4.677005 7.131573 3.867126 5.990702 38 H 5.196977 4.717577 6.585654 0.974348 2.473979 39 H 6.490940 4.500721 4.520358 2.300771 3.873298 40 H 6.983903 2.571609 2.611616 5.873342 5.325624 41 H 8.402976 5.208714 2.598228 4.768103 5.532500 42 H 6.070411 3.435232 5.966172 4.852804 2.144682 43 H 2.477251 6.893807 11.186278 6.267110 6.741911 44 H 8.057977 6.519102 7.374733 4.613517 3.146439 45 H 4.399363 8.707117 12.704824 7.096860 7.930793 46 H 4.957180 7.564867 10.291993 4.077542 6.034966 47 H 6.758563 10.891131 14.607365 8.590883 9.612977 48 H 7.144778 10.010831 12.571798 6.333717 8.125445 6 7 8 9 10 6 N 0.000000 7 N 5.032287 0.000000 8 N 6.944557 2.254370 0.000000 9 N 7.633155 10.524628 12.607973 0.000000 10 C 3.260482 3.058979 4.472750 10.436478 0.000000 11 C 2.507388 4.513334 5.950364 10.087337 1.575750 12 C 3.577231 2.428479 3.614811 10.408847 1.554946 13 C 4.726830 3.605346 4.386194 11.912682 1.557262 14 C 3.062067 5.473544 7.023537 10.177693 2.582533 15 C 1.298635 4.891204 6.519277 8.889807 2.588598 16 C 5.575369 4.506402 4.711518 13.003590 2.602232 17 C 5.559262 3.909519 4.659847 12.331358 2.565920 18 C 1.375153 5.914014 7.767945 6.865013 4.476088 19 C 6.906599 5.459539 5.268575 14.308527 3.891252 20 C 6.900683 4.972096 5.222986 13.697755 3.869358 21 C 6.071567 2.213955 1.323998 12.258011 3.579729 22 C 2.317343 6.438739 8.018086 7.752444 4.864399 23 C 7.434984 5.612292 5.472376 14.580441 4.335712 24 C 2.464866 6.590084 8.587133 5.386333 5.590678 25 C 6.355590 1.328468 1.349066 11.575221 4.162288 26 C 3.742472 7.751262 9.658358 4.829058 6.867820 27 C 2.867712 6.395185 8.547920 4.825813 5.672192 28 C 4.884543 8.597642 10.570141 3.512922 7.974897 29 C 4.253277 7.400056 9.568710 3.499699 6.973956 30 C 5.099613 8.449676 10.538627 2.583240 8.031304 31 C 6.499671 9.580731 11.672434 1.152698 9.357401 32 H 3.321384 5.064054 6.153699 10.953072 2.162151 33 H 2.927474 2.657246 4.185568 9.409244 2.154660 34 H 4.050932 3.306417 3.950290 11.067312 2.201420 35 H 2.844470 5.349289 7.138627 9.417477 2.854116 36 H 4.099054 5.649090 6.983251 11.154213 2.797515 37 H 3.284355 6.460313 7.988530 10.213737 3.524632 38 H 3.703487 1.982861 4.043390 9.616327 1.983942 39 H 5.316850 3.701863 4.843915 11.631009 2.701628 40 H 7.639698 6.289925 5.849738 15.141159 4.756220 41 H 7.647834 5.546237 5.787468 14.129287 4.739312 42 H 6.480381 3.248866 2.140619 12.941148 3.988007 43 H 3.356933 7.297291 8.788045 7.693674 5.888032 44 H 7.043320 2.107288 2.143622 11.682054 5.009026 45 H 4.081198 8.150429 9.912129 5.638756 7.132255 46 H 2.509908 5.683531 7.891528 5.638246 4.912291 47 H 5.846374 9.539186 11.446209 3.499462 8.948343 48 H 4.888269 7.544269 9.753135 3.483152 7.309684 11 12 13 14 15 11 C 0.000000 12 C 2.573286 0.000000 13 C 2.565511 2.570389 0.000000 14 C 1.545427 3.942816 3.119116 0.000000 15 C 1.516455 2.934214 3.926670 2.510688 0.000000 16 C 3.207358 3.157820 1.406590 3.880011 4.542290 17 C 3.605162 3.663727 1.393032 3.678333 4.970111 18 C 3.689229 4.461102 5.968577 4.308285 2.224760 19 C 4.485328 4.460060 2.457118 4.897278 5.878725 20 C 4.787287 4.844060 2.444381 4.736941 6.228362 21 C 4.927868 2.554546 3.586595 6.137205 5.485360 22 C 3.938031 4.629940 6.262694 4.784047 2.451094 23 C 5.096232 5.117470 2.778522 5.214891 6.562804 24 C 4.964189 5.571648 7.113216 5.376360 3.598226 25 C 5.682847 3.483498 4.337445 6.624145 6.159450 26 C 6.180251 6.699680 8.396165 6.638431 4.727766 27 C 5.269135 5.826813 7.151177 5.454660 4.159435 28 C 7.379164 7.824693 9.510089 7.726609 5.980166 29 C 6.637175 7.094720 8.433401 6.738044 5.544510 30 C 7.586294 8.008197 9.537076 7.779307 6.332991 31 C 8.967835 9.333533 10.846689 9.095090 7.748282 32 H 1.092323 2.867370 2.682759 2.154571 2.096590 33 H 2.796056 1.088948 3.493402 4.153214 2.582146 34 H 2.804662 1.087174 2.877457 4.290133 3.147688 35 H 2.171783 4.206450 3.581744 1.087817 2.771527 36 H 2.184692 4.283909 2.746431 1.091022 3.463020 37 H 2.171898 4.735991 4.056112 1.090464 2.728037 38 H 3.226121 2.397631 2.874973 3.809215 3.711999 39 H 3.770790 3.859102 2.113164 3.675168 4.977472 40 H 5.201068 5.151784 3.435255 5.676938 6.522240 41 H 5.670145 5.746525 3.429048 5.443596 7.087880 42 H 5.140433 2.929382 3.842655 6.423450 5.720623 43 H 4.973906 5.519871 7.268746 5.819561 3.511165 44 H 6.533553 4.464355 5.162787 7.348381 6.986675 45 H 6.338886 6.858321 8.633755 6.914854 4.830812 46 H 4.639712 5.246026 6.327177 4.717460 3.775615 47 H 8.312088 8.723089 10.487431 8.694648 6.870170 48 H 7.110051 7.528798 8.694416 7.080764 6.182730 16 17 18 19 20 16 C 0.000000 17 C 2.381038 0.000000 18 C 6.698836 6.881823 0.000000 19 C 1.384348 2.791846 8.057163 0.000000 20 C 2.768620 1.398307 8.221673 2.433434 0.000000 21 C 3.759173 4.223506 6.875815 4.514742 4.918372 22 C 6.723171 7.364634 1.375993 8.073070 8.634160 23 C 2.356297 2.371451 8.689905 1.385745 1.374269 24 C 7.981751 7.873951 1.478716 9.333580 9.248892 25 C 5.042465 4.443309 7.208311 5.746575 5.220127 26 C 9.176929 9.223523 2.503768 10.542698 10.594100 27 C 8.207845 7.682815 2.503993 9.512431 9.062522 28 C 10.380740 10.233424 3.774002 11.740583 11.618116 29 C 9.537758 8.871202 3.776388 10.827811 10.242229 30 C 10.553941 10.085513 4.281908 11.881353 11.468436 31 C 11.908564 11.317862 5.712844 13.223197 12.692684 32 H 2.804269 3.897207 4.300196 4.032663 4.874736 33 H 4.182073 4.503847 3.621507 5.514646 5.774519 34 H 2.961522 4.157541 4.783303 4.240927 5.169747 35 H 4.604024 3.885307 4.134217 5.621358 5.039089 36 H 3.417603 3.060599 5.373732 4.200382 3.906527 37 H 4.591793 4.678398 4.313367 5.554685 5.629595 38 H 4.164855 3.071732 4.847153 5.240759 4.407442 39 H 3.352063 1.081370 6.659042 3.872896 2.163868 40 H 2.154166 3.873005 8.710087 1.081177 3.413987 41 H 3.850131 2.173713 8.995558 3.404878 1.081694 42 H 3.614715 4.649014 7.223341 4.269652 5.193612 43 H 7.647037 8.406681 2.216555 8.985885 9.662967 44 H 5.956752 5.040609 7.886734 6.571057 5.737637 45 H 9.267506 9.583898 2.717624 10.634390 10.927003 46 H 7.470539 6.742670 2.703707 8.730307 8.110878 47 H 11.302527 11.257943 4.646182 12.670575 12.640689 48 H 9.890810 8.968960 4.646056 11.128647 10.309106 21 22 23 24 25 21 C 0.000000 22 C 6.983493 0.000000 23 C 5.007860 8.896629 0.000000 24 C 7.848128 2.541763 9.855389 0.000000 25 C 2.098841 7.673169 5.785465 7.859952 0.000000 26 C 8.903212 3.001643 11.143396 1.403041 8.978304 27 C 7.981140 3.792870 9.844135 1.406805 7.639900 28 C 9.927988 4.381103 12.261266 2.420777 9.783688 29 C 9.113363 4.960455 11.095862 2.422964 8.573715 30 C 10.033535 5.208283 12.250212 2.803194 9.608362 31 C 11.257766 6.612686 13.534932 4.234128 10.678996 32 H 5.006181 4.211596 4.882270 5.691400 6.120348 33 H 3.257277 3.871666 6.147701 4.631278 3.842710 34 H 2.687371 4.636370 5.155875 6.035056 4.155574 35 H 6.393046 4.903689 5.755814 4.954516 6.539817 36 H 6.154987 5.804841 4.362642 6.441200 6.665059 37 H 7.026053 4.642264 5.972728 5.392465 7.635844 38 H 3.682153 5.620381 5.285626 5.518104 3.168154 39 H 4.571545 7.330871 3.364187 7.484600 4.322729 40 H 5.049276 8.576254 2.164132 10.049137 6.503142 41 H 5.687164 9.509433 2.137054 9.929159 5.678726 42 H 1.079376 7.133315 4.992889 8.315164 3.151346 43 H 7.748741 1.078621 9.872135 2.937470 8.488946 44 H 3.140949 8.465831 6.433529 8.388239 1.079648 45 H 9.060061 2.677334 11.353655 2.159603 9.362697 46 H 7.372024 4.076898 8.961448 2.152333 6.936019 47 H 10.788359 5.032490 13.243495 3.405215 10.699618 48 H 9.421303 5.907086 11.266715 3.405763 8.658765 26 27 28 29 30 26 C 0.000000 27 C 2.420955 0.000000 28 C 1.380468 2.793014 0.000000 29 C 2.787274 1.386159 2.425228 0.000000 30 C 2.413634 2.416954 1.406386 1.400708 0.000000 31 C 3.720932 3.725609 2.459051 2.456312 1.430940 32 H 6.791832 6.172584 8.065848 7.554895 8.410713 33 H 5.713997 4.929114 6.808982 6.168120 7.015352 34 H 7.048323 6.499194 8.261463 7.801999 8.605991 35 H 6.282430 4.779633 7.239400 5.982140 7.119073 36 H 7.720053 6.447463 8.795300 7.703616 8.797638 37 H 6.533920 5.623068 7.644886 6.884004 7.806999 38 H 6.842635 5.174012 7.699080 6.263662 7.456177 39 H 8.867706 7.116212 9.773642 8.218044 9.493092 40 H 11.197260 10.335279 12.441624 11.675229 12.671871 41 H 11.302079 9.614530 12.257047 10.721705 12.001661 42 H 9.308247 8.601293 10.411900 9.788717 10.641671 43 H 2.874770 4.319547 4.200239 5.298887 5.261604 44 H 9.502190 8.015035 10.191166 8.822021 9.887054 45 H 1.085060 3.407189 2.132365 3.872325 3.393917 46 H 3.397877 1.080222 3.873174 2.145355 3.398362 47 H 2.143684 3.878416 1.085420 3.407812 2.160713 48 H 3.873099 2.143589 3.410780 1.085825 2.158605 31 32 33 34 35 31 C 0.000000 32 H 9.817486 0.000000 33 H 8.335412 3.276532 0.000000 34 H 9.968272 2.679034 1.771513 0.000000 35 H 8.372043 3.056908 4.248393 4.777894 0.000000 36 H 10.089549 2.506766 4.726052 4.591437 1.773879 37 H 9.125379 2.468602 4.854675 4.929580 1.774673 38 H 8.633219 4.070112 2.506418 3.461124 3.480898 39 H 10.659700 4.329824 4.503820 4.579047 3.568219 40 H 14.038819 4.566700 6.202346 4.732643 6.495113 41 H 13.166399 5.850632 6.623623 6.163853 5.602121 42 H 11.910992 4.987006 3.704695 2.636723 6.840301 43 H 6.592262 5.148662 4.729443 5.430763 5.953946 44 H 10.857032 7.056331 4.722239 5.204202 7.142312 45 H 4.589372 6.792587 5.900007 7.042566 6.720228 46 H 4.599165 5.633194 4.460184 6.022571 3.939624 47 H 2.679055 8.934018 7.693944 9.090823 8.254752 48 H 2.681440 8.097012 6.661099 8.334091 6.210218 36 37 38 39 40 36 H 0.000000 37 H 1.767843 0.000000 38 H 4.061004 4.826041 0.000000 39 H 3.201561 4.733536 2.550016 0.000000 40 H 5.005364 6.207253 6.213224 4.954001 0.000000 41 H 4.574943 6.336432 4.958040 2.527334 4.296357 42 H 6.405785 7.219724 4.521351 5.192087 4.587520 43 H 6.835662 5.595881 6.617061 8.393089 9.422356 44 H 7.369855 8.387887 3.701217 4.758206 7.360891 45 H 7.998360 6.717420 7.351451 9.340562 11.200150 46 H 5.639490 5.030675 4.285200 6.117043 9.606488 47 H 9.773813 8.551767 8.726066 10.826397 13.332400 48 H 7.966552 7.309845 6.364012 8.212064 12.033415 41 42 43 44 45 41 H 0.000000 42 H 6.049113 0.000000 43 H 10.556485 7.837249 0.000000 44 H 6.018776 4.161230 9.278059 0.000000 45 H 11.705881 9.347088 2.184691 9.971420 0.000000 46 H 8.613792 8.048315 4.810509 7.289144 4.297960 47 H 13.302420 11.228333 4.638333 11.112582 2.458196 48 H 10.686764 10.179745 6.325126 8.786670 4.958147 46 47 48 46 H 0.000000 47 H 4.958587 0.000000 48 H 2.471474 4.306703 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): 0.2720169 0.0621402 0.0586440 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 3074.2743468225 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 : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.07D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 5.91D-07 NBFU= 803 Lowest energy guess from the checkpoint file: "/tmp/Gau-127815.chk" B after Tr= -0.002804 -0.001624 0.002550 Rot= 1.000000 -0.000636 -0.000192 -0.000318 Ang= -0.08 deg. B after Tr= 0.006584 -0.004033 -0.006763 Rot= 0.999999 0.000625 -0.000442 -0.001509 Ang= 0.19 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= 42345147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 3334. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2325 1088. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 3334. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2417 733. Error on total polarization charges = 0.02233 SCF Done: E(RB3LYP) = -1795.82311517 A.U. after 15 cycles NFock= 15 Conv=0.95D-09 -V/T= 2.0035 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.004680222 0.000776783 0.008015935 2 9 0.002475842 -0.000595059 0.001101125 3 9 0.006822134 0.001053543 0.001288131 4 8 -0.001169278 -0.002886241 0.002463697 5 7 0.003790067 0.003341690 -0.009332177 6 7 -0.001366830 0.001273955 -0.003326796 7 7 -0.007432920 0.001549395 0.005115254 8 7 -0.002982635 0.004276717 0.004906299 9 7 0.009230461 0.001733540 -0.003764505 10 6 -0.000993435 0.003197179 -0.007011356 11 6 -0.000363795 -0.001384717 0.001539030 12 6 0.000339871 -0.004030535 0.004963050 13 6 0.003659784 -0.001091372 0.011369167 14 6 -0.000752230 0.003672042 0.002844282 15 6 -0.002586064 0.000277895 -0.007469127 16 6 0.001554590 0.002249639 -0.007096856 17 6 -0.000588785 -0.000409924 -0.001231297 18 6 0.005001013 0.001403627 0.002633340 19 6 0.002901815 0.000873273 -0.001297347 20 6 0.007260547 0.002384978 -0.001851091 21 6 -0.001354418 -0.002446002 0.000970592 22 6 -0.003786508 -0.001700938 -0.004582436 23 6 -0.014588166 -0.003732125 0.002141910 24 6 -0.004965960 -0.000524414 0.000063527 25 6 0.006120566 -0.002085847 -0.006559153 26 6 -0.002150499 -0.000678640 0.002140556 27 6 0.001164229 -0.002293389 0.004929074 28 6 0.006475589 0.001329393 -0.000836739 29 6 -0.000417518 0.001602373 -0.005401713 30 6 0.001979456 -0.001531583 0.001771959 31 6 -0.011647115 -0.000819832 0.004383507 32 1 -0.001838087 0.000642638 -0.001137137 33 1 0.000493835 0.000102200 0.001315636 34 1 0.000022268 -0.001179024 0.000346131 35 1 0.000479784 -0.000809944 -0.001127355 36 1 -0.000236488 0.000078773 -0.000028179 37 1 0.000591884 -0.000466521 0.000221002 38 1 -0.002635943 -0.001012544 0.001440116 39 1 -0.002114063 -0.000197063 -0.002061607 40 1 -0.000342436 -0.000018477 -0.000059714 41 1 0.000371450 0.000136235 -0.000282451 42 1 0.000804397 -0.001885022 -0.000756716 43 1 -0.002248185 -0.000519248 0.000801206 44 1 0.000404954 -0.000116106 -0.000071485 45 1 0.001515324 0.000625950 -0.001868231 46 1 -0.000501249 0.000456944 -0.000479488 47 1 -0.001469182 -0.000073422 -0.000846274 48 1 0.000391709 -0.000550770 0.001714704 ------------------------------------------------------------------- Cartesian Forces: Max 0.014588166 RMS 0.003485640 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009985306 RMS 0.001860739 Search for a local minimum. Step number 18 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 17 18 16 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 1 0 1 1 -1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.98863. Iteration 1 RMS(Cart)= 0.07800585 RMS(Int)= 0.00455737 Iteration 2 RMS(Cart)= 0.00731778 RMS(Int)= 0.00006056 Iteration 3 RMS(Cart)= 0.00010705 RMS(Int)= 0.00000336 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000336 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29388 0.00581 0.03646 0.00000 0.03646 3.33035 R2 3.27234 -0.00430 -0.01949 0.00000 -0.01949 3.25285 R3 2.56898 0.00187 0.01004 0.00000 0.01004 2.57902 R4 2.59204 -0.00702 -0.02732 0.00000 -0.02732 2.56472 R5 2.70353 -0.00629 -0.02170 0.00000 -0.02170 2.68183 R6 1.84125 -0.00096 0.00047 0.00000 0.00047 1.84172 R7 2.59286 -0.00408 -0.02044 0.00000 -0.02045 2.57241 R8 2.74345 0.00370 0.01547 0.00000 0.01547 2.75893 R9 2.54036 0.00017 0.00154 0.00000 0.00154 2.54190 R10 2.45406 0.00186 -0.00205 0.00000 -0.00205 2.45201 R11 2.59866 0.00403 0.01538 0.00000 0.01538 2.61404 R12 2.51044 -0.00353 -0.00882 0.00000 -0.00882 2.50162 R13 2.50199 0.00318 0.00465 0.00000 0.00465 2.50664 R14 2.54937 0.00571 0.01720 0.00000 0.01720 2.56656 R15 2.17828 0.00999 0.00825 0.00000 0.00825 2.18654 R16 2.97774 -0.00336 -0.00636 0.00000 -0.00636 2.97138 R17 2.93842 -0.00099 -0.00207 0.00000 -0.00207 2.93635 R18 2.94280 -0.00768 -0.02529 0.00000 -0.02529 2.91750 R19 2.92043 -0.00304 -0.01187 0.00000 -0.01187 2.90856 R20 2.86568 -0.00140 -0.00766 0.00000 -0.00766 2.85803 R21 2.06419 -0.00005 -0.00220 0.00000 -0.00220 2.06199 R22 2.05781 0.00064 0.00238 0.00000 0.00238 2.06019 R23 2.05446 0.00069 0.00077 0.00000 0.00077 2.05523 R24 2.65807 -0.00750 -0.02063 0.00000 -0.02063 2.63744 R25 2.63245 0.00280 0.01164 0.00000 0.01164 2.64409 R26 2.05568 0.00077 0.00264 0.00000 0.00264 2.05832 R27 2.06173 0.00021 0.00069 0.00000 0.00069 2.06242 R28 2.06068 0.00070 0.00277 0.00000 0.00277 2.06345 R29 2.61604 0.00017 0.00154 0.00000 0.00154 2.61758 R30 2.64242 -0.00261 -0.00994 0.00000 -0.00994 2.63248 R31 2.04349 -0.00001 -0.00029 0.00000 -0.00029 2.04320 R32 2.60025 -0.00102 -0.00596 0.00000 -0.00596 2.59429 R33 2.79437 -0.00125 -0.00899 0.00000 -0.00899 2.78538 R34 2.61868 -0.00024 -0.00225 0.00000 -0.00225 2.61643 R35 2.04313 0.00018 0.00105 0.00000 0.00105 2.04418 R36 2.59699 0.00548 0.01790 0.00000 0.01790 2.61489 R37 2.04411 0.00015 0.00103 0.00000 0.00103 2.04513 R38 2.03973 -0.00036 -0.00088 0.00000 -0.00088 2.03884 R39 2.03830 -0.00083 -0.00094 0.00000 -0.00094 2.03736 R40 2.65136 0.00282 0.00511 0.00000 0.00511 2.65647 R41 2.65848 -0.00211 -0.00392 0.00000 -0.00392 2.65455 R42 2.04024 -0.00001 -0.00065 0.00000 -0.00065 2.03958 R43 2.60871 0.00411 0.00962 0.00000 0.00962 2.61832 R44 2.05047 -0.00203 -0.00472 0.00000 -0.00472 2.04574 R45 2.61946 0.00151 0.00196 0.00000 0.00196 2.62142 R46 2.04132 0.00070 0.00228 0.00000 0.00228 2.04360 R47 2.65768 -0.00132 -0.00354 0.00000 -0.00354 2.65415 R48 2.05115 -0.00170 -0.00512 0.00000 -0.00512 2.04602 R49 2.64695 0.00098 0.00400 0.00000 0.00400 2.65096 R50 2.05191 -0.00178 -0.00562 0.00000 -0.00562 2.04629 R51 2.70409 -0.00208 -0.00572 0.00000 -0.00572 2.69836 A1 1.56600 -0.00078 -0.00682 0.00000 -0.00682 1.55918 A2 1.91468 -0.00474 -0.02579 0.00000 -0.02579 1.88888 A3 2.07002 0.00456 0.03554 0.00000 0.03556 2.10558 A4 1.90552 -0.00046 0.00029 0.00000 0.00030 1.90582 A5 2.30354 -0.00408 -0.03179 0.00000 -0.03177 2.27178 A6 1.96509 -0.00136 0.00026 0.00000 0.00026 1.96535 A7 1.78698 0.00379 0.01118 0.00000 0.01117 1.79815 A8 1.80591 -0.00235 -0.00715 0.00000 -0.00714 1.79876 A9 1.86372 0.00134 0.00755 0.00000 0.00755 1.87128 A10 1.89201 0.00088 0.01043 0.00000 0.01043 1.90244 A11 1.91409 -0.00044 0.01089 0.00000 0.01089 1.92498 A12 1.92963 -0.00103 -0.00770 0.00000 -0.00770 1.92194 A13 1.91883 -0.00091 -0.01010 0.00000 -0.01010 1.90874 A14 1.94361 0.00023 -0.01013 0.00000 -0.01013 1.93348 A15 1.94894 0.00054 0.00091 0.00000 0.00091 1.94985 A16 1.98381 -0.00014 -0.00101 0.00000 -0.00101 1.98280 A17 1.86515 -0.00100 -0.01177 0.00000 -0.01177 1.85338 A18 1.92270 -0.00031 0.00007 0.00000 0.00007 1.92277 A19 1.89037 -0.00014 -0.00323 0.00000 -0.00323 1.88713 A20 1.84682 0.00104 0.01520 0.00000 0.01520 1.86202 A21 1.97552 -0.00230 -0.01437 0.00000 -0.01437 1.96115 A22 1.87800 0.00026 0.00802 0.00000 0.00802 1.88602 A23 1.87498 0.00169 -0.00325 0.00000 -0.00325 1.87173 A24 1.88260 0.00142 0.01512 0.00000 0.01512 1.89771 A25 1.94837 -0.00039 -0.00361 0.00000 -0.00361 1.94475 A26 1.90225 -0.00066 -0.00143 0.00000 -0.00143 1.90082 A27 2.14188 -0.00119 0.00955 0.00000 0.00955 2.15143 A28 2.10749 0.00125 0.00169 0.00000 0.00169 2.10919 A29 2.03380 -0.00006 -0.01127 0.00000 -0.01127 2.02253 A30 1.91828 0.00184 0.01637 0.00000 0.01637 1.93465 A31 1.93278 -0.00039 -0.00024 0.00000 -0.00024 1.93254 A32 1.91574 -0.00045 -0.00198 0.00000 -0.00198 1.91376 A33 1.90249 -0.00052 -0.00338 0.00000 -0.00338 1.89912 A34 1.90447 -0.00076 -0.00953 0.00000 -0.00953 1.89493 A35 1.88962 0.00025 -0.00180 0.00000 -0.00180 1.88782 A36 1.98132 -0.00043 -0.00432 0.00000 -0.00432 1.97700 A37 2.10625 -0.00121 -0.00586 0.00000 -0.00586 2.10039 A38 2.19468 0.00166 0.01044 0.00000 0.01044 2.20511 A39 2.09449 -0.00335 -0.00932 0.00000 -0.00932 2.08517 A40 2.03530 0.00146 -0.00281 0.00000 -0.00281 2.03249 A41 2.15334 0.00190 0.01218 0.00000 0.01218 2.16552 A42 2.13377 -0.00022 0.00234 0.00000 0.00234 2.13612 A43 2.03749 0.00313 0.02747 0.00000 0.02747 2.06496 A44 2.11190 -0.00290 -0.02983 0.00000 -0.02983 2.08207 A45 2.00314 -0.00081 -0.00698 0.00000 -0.00698 1.99617 A46 2.08433 -0.00105 -0.00139 0.00000 -0.00139 2.08294 A47 2.19568 0.00186 0.00840 0.00000 0.00840 2.20407 A48 2.03433 0.00114 0.00843 0.00000 0.00843 2.04276 A49 2.11705 -0.00027 -0.00437 0.00000 -0.00437 2.11268 A50 2.13180 -0.00087 -0.00405 0.00000 -0.00405 2.12775 A51 2.05231 0.00089 0.01145 0.00000 0.01145 2.06375 A52 2.12800 -0.00092 -0.00951 0.00000 -0.00951 2.11849 A53 2.10288 0.00003 -0.00194 0.00000 -0.00194 2.10094 A54 1.92455 0.00052 0.00126 0.00000 0.00125 1.92580 A55 2.16616 -0.00222 -0.01911 0.00000 -0.01911 2.14705 A56 2.19231 0.00168 0.01801 0.00000 0.01802 2.21033 A57 1.90878 0.00342 0.01825 0.00000 0.01825 1.92703 A58 2.12778 -0.00404 -0.02624 0.00000 -0.02624 2.10154 A59 2.24641 0.00064 0.00820 0.00000 0.00820 2.25461 A60 2.05064 0.00204 0.01491 0.00000 0.01491 2.06555 A61 2.07375 0.00160 0.00819 0.00000 0.00819 2.08194 A62 2.15879 -0.00364 -0.02310 0.00000 -0.02310 2.13569 A63 2.10529 0.00463 0.01617 0.00000 0.01617 2.12146 A64 2.10107 -0.00259 -0.00671 0.00000 -0.00671 2.09436 A65 2.07681 -0.00204 -0.00946 0.00000 -0.00946 2.06736 A66 2.00177 -0.00148 -0.00554 0.00000 -0.00554 1.99623 A67 2.12524 0.00033 0.00196 0.00000 0.00196 2.12720 A68 2.15618 0.00116 0.00358 0.00000 0.00358 2.15976 A69 2.10909 0.00061 0.00344 0.00000 0.00344 2.11253 A70 2.09274 0.00114 0.00907 0.00000 0.00907 2.10181 A71 2.08136 -0.00175 -0.01252 0.00000 -0.01252 2.06884 A72 2.10037 0.00244 0.01193 0.00000 0.01193 2.11230 A73 2.08186 -0.00095 -0.00270 0.00000 -0.00270 2.07917 A74 2.10091 -0.00149 -0.00919 0.00000 -0.00919 2.09172 A75 2.09456 -0.00076 -0.00181 0.00000 -0.00181 2.09275 A76 2.09948 0.00020 -0.00290 0.00000 -0.00290 2.09658 A77 2.08915 0.00055 0.00470 0.00000 0.00470 2.09385 A78 2.09935 -0.00087 -0.00660 0.00000 -0.00660 2.09275 A79 2.09033 0.00093 0.00688 0.00000 0.00688 2.09721 A80 2.09350 -0.00005 -0.00028 0.00000 -0.00028 2.09322 A81 2.08618 0.00062 0.00250 0.00000 0.00250 2.08868 A82 2.09697 0.00002 -0.00022 0.00000 -0.00022 2.09675 A83 2.10004 -0.00064 -0.00228 0.00000 -0.00228 2.09776 A84 3.15574 -0.00131 -0.01428 0.00000 -0.01428 3.14146 A85 3.10109 0.00263 0.03993 0.00000 0.03993 3.14102 D1 0.02634 -0.00091 -0.01706 0.00000 -0.01706 0.00928 D2 3.12400 -0.00055 -0.01033 0.00000 -0.01033 3.11367 D3 -0.02310 0.00086 0.01768 0.00000 0.01768 -0.00542 D4 3.13882 0.00007 -0.00336 0.00000 -0.00336 3.13545 D5 -2.61157 -0.00109 -0.16335 0.00000 -0.16335 -2.77491 D6 -0.53219 -0.00110 -0.16263 0.00000 -0.16263 -0.69482 D7 1.59319 -0.00054 -0.16167 0.00000 -0.16167 1.43152 D8 3.05178 0.00059 0.09033 0.00000 0.09030 -3.14111 D9 -0.00405 0.00067 0.00040 0.00000 0.00041 -0.00364 D10 -1.10709 -0.00053 0.10155 0.00000 0.10155 -1.00554 D11 0.97124 0.00003 0.11695 0.00000 0.11695 1.08819 D12 3.01713 0.00027 0.11772 0.00000 0.11773 3.13486 D13 1.92543 -0.00024 0.21572 0.00000 0.21571 2.14115 D14 -2.27941 0.00031 0.23111 0.00000 0.23111 -2.04831 D15 -0.23353 0.00056 0.23189 0.00000 0.23189 -0.00164 D16 0.00947 -0.00144 -0.00936 0.00000 -0.00936 0.00012 D17 -3.11322 -0.00036 -0.02357 0.00000 -0.02357 -3.13679 D18 -3.03077 -0.00197 -0.11533 0.00000 -0.11535 3.13707 D19 0.12972 -0.00090 -0.12955 0.00000 -0.12956 0.00016 D20 -0.02165 0.00068 0.01124 0.00000 0.01124 -0.01041 D21 -3.11669 0.00039 0.00454 0.00000 0.00454 -3.11215 D22 0.00303 0.00008 0.00318 0.00000 0.00318 0.00621 D23 -3.13025 -0.00012 -0.00473 0.00000 -0.00473 -3.13498 D24 -0.00263 0.00032 0.00874 0.00000 0.00874 0.00611 D25 -3.14009 -0.00054 0.00154 0.00000 0.00154 -3.13855 D26 -0.01038 0.00154 0.01375 0.00000 0.01375 0.00337 D27 3.11197 0.00039 0.02811 0.00000 0.02810 3.14007 D28 0.00817 -0.00117 -0.01425 0.00000 -0.01424 -0.00608 D29 -3.13764 -0.00030 -0.00690 0.00000 -0.00690 3.13865 D30 -0.90662 0.00038 -0.01576 0.00000 -0.01576 -0.92238 D31 1.28171 0.00030 -0.01572 0.00000 -0.01572 1.26599 D32 -2.97086 0.00086 -0.00520 0.00000 -0.00520 -2.97607 D33 -2.96141 -0.00090 -0.02847 0.00000 -0.02847 -2.98988 D34 -0.77308 -0.00098 -0.02843 0.00000 -0.02843 -0.80151 D35 1.25753 -0.00042 -0.01791 0.00000 -0.01791 1.23962 D36 1.16873 0.00013 -0.00391 0.00000 -0.00391 1.16482 D37 -2.92613 0.00005 -0.00387 0.00000 -0.00387 -2.93000 D38 -0.89552 0.00062 0.00665 0.00000 0.00665 -0.88887 D39 1.13426 -0.00082 0.00560 0.00000 0.00560 1.13986 D40 -0.94143 -0.00070 -0.00565 0.00000 -0.00565 -0.94708 D41 -3.03079 -0.00057 -0.01144 0.00000 -0.01144 -3.04224 D42 -3.11156 0.00074 0.01649 0.00000 0.01649 -3.09507 D43 1.09593 0.00086 0.00524 0.00000 0.00524 1.10118 D44 -0.99343 0.00099 -0.00055 0.00000 -0.00055 -0.99398 D45 -0.97292 -0.00099 -0.00840 0.00000 -0.00840 -0.98132 D46 -3.04861 -0.00087 -0.01965 0.00000 -0.01965 -3.06826 D47 1.14521 -0.00074 -0.02544 0.00000 -0.02544 1.11977 D48 -3.09728 -0.00052 -0.00740 0.00000 -0.00740 -3.10468 D49 0.03952 -0.00017 0.00706 0.00000 0.00706 0.04658 D50 1.14174 -0.00134 -0.01702 0.00000 -0.01702 1.12472 D51 -2.00464 -0.00100 -0.00256 0.00000 -0.00256 -2.00721 D52 -1.00310 0.00044 0.00629 0.00000 0.00629 -0.99681 D53 2.13370 0.00079 0.02075 0.00000 0.02075 2.15445 D54 1.12827 0.00045 -0.00056 0.00000 -0.00056 1.12771 D55 -0.97480 0.00015 -0.00698 0.00000 -0.00698 -0.98178 D56 -3.06022 0.00038 -0.00334 0.00000 -0.00334 -3.06356 D57 -1.09349 0.00045 0.00002 0.00000 0.00002 -1.09346 D58 3.08663 0.00016 -0.00640 0.00000 -0.00640 3.08023 D59 1.00121 0.00038 -0.00276 0.00000 -0.00276 0.99845 D60 -3.10580 -0.00054 -0.01636 0.00000 -0.01636 -3.12216 D61 1.07432 -0.00084 -0.02278 0.00000 -0.02278 1.05153 D62 -1.01110 -0.00061 -0.01914 0.00000 -0.01914 -1.03024 D63 1.96130 -0.00066 -0.03877 0.00000 -0.03877 1.92253 D64 -1.22993 -0.00032 -0.03156 0.00000 -0.03156 -1.26149 D65 -2.11964 -0.00029 -0.03828 0.00000 -0.03828 -2.15792 D66 0.97232 0.00005 -0.03107 0.00000 -0.03107 0.94125 D67 -0.08002 -0.00003 -0.03354 0.00000 -0.03354 -0.11356 D68 3.01194 0.00030 -0.02633 0.00000 -0.02633 2.98561 D69 0.01443 -0.00037 -0.00788 0.00000 -0.00788 0.00655 D70 -3.13919 0.00013 0.00356 0.00000 0.00356 -3.13562 D71 -3.12256 -0.00070 -0.02171 0.00000 -0.02171 3.13892 D72 0.00701 -0.00020 -0.01026 0.00000 -0.01027 -0.00326 D73 3.13680 -0.00001 -0.00117 0.00000 -0.00117 3.13563 D74 0.00161 -0.00005 0.00157 0.00000 0.00157 0.00318 D75 -0.00930 0.00031 0.01232 0.00000 0.01232 0.00302 D76 3.13870 0.00027 0.01506 0.00000 0.01506 -3.12943 D77 3.12855 0.00047 0.01403 0.00000 0.01403 -3.14061 D78 -0.00881 0.00037 0.01025 0.00000 0.01025 0.00144 D79 -0.00139 0.00001 0.00294 0.00000 0.00294 0.00155 D80 -3.13875 -0.00008 -0.00084 0.00000 -0.00084 -3.13959 D81 0.00596 -0.00022 -0.00713 0.00000 -0.00713 -0.00117 D82 -3.13871 -0.00007 -0.00155 0.00000 -0.00155 -3.14026 D83 3.14089 -0.00017 -0.00969 0.00000 -0.00969 3.13119 D84 -0.00379 -0.00002 -0.00411 0.00000 -0.00411 -0.00790 D85 0.01662 -0.00070 -0.01566 0.00000 -0.01566 0.00096 D86 3.13610 0.00009 0.00725 0.00000 0.00724 -3.13984 D87 -3.13390 -0.00051 -0.00717 0.00000 -0.00717 -3.14107 D88 -0.01441 0.00028 0.01573 0.00000 0.01573 0.00132 D89 -3.05981 0.00017 -0.01629 0.00000 -0.01629 -3.07610 D90 0.08594 0.00006 -0.01958 0.00000 -0.01958 0.06636 D91 0.09108 -0.00003 -0.02513 0.00000 -0.02513 0.06594 D92 -3.04636 -0.00014 -0.02843 0.00000 -0.02843 -3.07478 D93 -3.13995 -0.00007 -0.00146 0.00000 -0.00146 -3.14141 D94 -0.00239 0.00009 0.00294 0.00000 0.00294 0.00055 D95 -0.00263 0.00003 0.00235 0.00000 0.00235 -0.00027 D96 3.13493 0.00019 0.00676 0.00000 0.00675 -3.14150 D97 3.13770 0.00016 0.00354 0.00000 0.00354 3.14124 D98 0.00019 0.00001 -0.00092 0.00000 -0.00092 -0.00072 D99 -0.00085 0.00002 -0.00197 0.00000 -0.00197 -0.00283 D100 -3.13836 -0.00014 -0.00643 0.00000 -0.00643 3.13839 D101 -3.13843 -0.00001 0.00001 0.00000 0.00001 -3.13841 D102 0.00382 0.00011 0.00382 0.00000 0.00382 0.00764 D103 -0.00093 0.00009 0.00326 0.00000 0.00326 0.00233 D104 3.14132 0.00022 0.00707 0.00000 0.00707 -3.13480 D105 3.14038 -0.00001 -0.00130 0.00000 -0.00130 3.13908 D106 -0.01020 0.00022 0.00836 0.00000 0.00836 -0.00184 D107 0.00288 -0.00014 -0.00455 0.00000 -0.00455 -0.00168 D108 3.13549 0.00010 0.00511 0.00000 0.00510 3.14059 D109 -0.00197 0.00005 0.00059 0.00000 0.00059 -0.00138 D110 -3.14103 0.00000 0.00028 0.00000 0.00028 -3.14075 D111 3.13897 -0.00007 -0.00314 0.00000 -0.00314 3.13583 D112 -0.00009 -0.00012 -0.00345 0.00000 -0.00345 -0.00354 D113 -0.00190 0.00003 0.00199 0.00000 0.00199 0.00009 D114 3.13900 0.00013 0.00359 0.00000 0.00359 -3.14059 D115 -3.13441 -0.00021 -0.00777 0.00000 -0.00777 3.14100 D116 0.00649 -0.00011 -0.00617 0.00000 -0.00617 0.00032 D117 0.00295 -0.00016 -0.00321 0.00000 -0.00321 -0.00026 D118 -3.13727 -0.00021 -0.00459 0.00000 -0.00459 3.14132 D119 -3.14116 -0.00011 -0.00291 0.00000 -0.00291 3.13912 D120 0.00180 -0.00016 -0.00430 0.00000 -0.00430 -0.00249 D121 -0.00101 0.00011 0.00191 0.00000 0.00191 0.00090 D122 3.13921 0.00016 0.00330 0.00000 0.00330 -3.14068 D123 3.14127 0.00001 0.00031 0.00000 0.00031 3.14158 D124 -0.00170 0.00006 0.00171 0.00000 0.00171 0.00001 Item Value Threshold Converged? Maximum Force 0.009985 0.000450 NO RMS Force 0.001861 0.000300 NO Maximum Displacement 0.366543 0.001800 NO RMS Displacement 0.078678 0.001200 NO Predicted change in Energy=-3.325488D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750783 -1.708979 2.551446 2 9 0 -3.579776 -1.150667 1.748960 3 9 0 -7.061997 -1.200838 -1.395488 4 8 0 -0.921325 0.299947 -1.306168 5 7 0 -2.140905 2.080847 0.709593 6 7 0 1.561685 -1.011776 0.216298 7 7 0 -1.826338 2.806828 -0.398121 8 7 0 -3.449856 3.839073 0.776524 9 7 0 8.715744 0.915738 -1.614308 10 6 0 -1.589410 -0.202416 -0.159294 11 6 0 -0.888325 -1.554098 0.232920 12 6 0 -1.452101 0.826147 0.997278 13 6 0 -3.075555 -0.470866 -0.480018 14 6 0 -0.812997 -2.523731 -0.960019 15 6 0 0.483398 -1.370189 0.842768 16 6 0 -3.992575 -0.928913 0.467171 17 6 0 -3.578252 -0.272121 -1.770573 18 6 0 2.668370 -0.967692 1.045033 19 6 0 -5.327280 -1.181643 0.196304 20 6 0 -4.911283 -0.510793 -2.097137 21 6 0 -3.109969 2.715167 1.393614 22 6 0 2.414031 -1.314641 2.348729 23 6 0 -5.758925 -0.961876 -1.100760 24 6 0 3.973146 -0.569154 0.487108 25 6 0 -2.640741 3.847101 -0.314296 26 6 0 5.142160 -0.583204 1.267699 27 6 0 4.068754 -0.162014 -0.853921 28 6 0 6.362631 -0.202813 0.733354 29 6 0 5.285255 0.220274 -1.400088 30 6 0 6.443459 0.203196 -0.608764 31 6 0 7.698656 0.596533 -1.164371 32 1 0 -1.514452 -2.009726 1.001680 33 1 0 -0.394887 1.047228 1.145502 34 1 0 -1.864435 0.437529 1.925602 35 1 0 -0.179884 -2.119451 -1.748763 36 1 0 -1.807473 -2.711509 -1.368533 37 1 0 -0.394024 -3.477318 -0.632234 38 1 0 -1.096581 1.256766 -1.366317 39 1 0 -2.898827 0.071383 -2.538307 40 1 0 -5.996385 -1.534508 0.969566 41 1 0 -5.282499 -0.352670 -3.101346 42 1 0 -3.524946 2.335151 2.314173 43 1 0 3.091719 -1.360450 3.185983 44 1 0 -2.645515 4.628713 -1.058574 45 1 0 5.106271 -0.897337 2.303058 46 1 0 3.176409 -0.147961 -1.464665 47 1 0 7.253921 -0.220014 1.347816 48 1 0 5.342729 0.532565 -2.435336 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439532 0.000000 3 F 8.767898 4.692114 0.000000 4 O 4.659712 4.301796 6.322040 0.000000 5 N 5.110486 3.686912 6.278373 2.953350 0.000000 6 N 2.568379 5.366840 8.775050 3.194348 4.849416 7 N 5.977794 4.831798 6.668452 2.815680 1.361261 8 N 7.181685 5.085275 6.570076 4.822498 2.192986 9 N 9.363933 12.913614 15.920580 9.661637 11.163549 10 C 3.885145 2.915849 5.698616 1.419163 2.504476 11 C 2.843629 3.115293 6.394587 2.409847 3.874146 12 C 3.700676 2.999971 6.426891 2.421667 1.459961 13 C 5.036225 2.384264 4.154836 2.432567 2.966478 14 C 3.929327 4.108399 6.402319 2.846877 5.074750 15 C 1.762343 4.168784 7.872195 3.062764 4.337552 16 C 5.239481 1.364757 3.600665 3.753319 3.542049 17 C 6.283706 3.627528 3.624870 2.757208 3.708592 18 C 2.548711 6.290336 10.034468 4.474479 5.703967 19 C 6.539697 2.337835 2.354445 4.885178 4.589149 20 C 7.423204 4.120050 2.365173 4.147613 4.719039 21 C 5.984902 3.910455 6.223561 4.232289 1.345113 22 C 1.721333 6.025972 10.189564 5.204782 5.912998 23 C 7.501538 3.592386 1.357190 5.003675 5.062175 24 C 3.993033 7.679653 11.212385 5.284602 6.667356 25 C 7.112309 5.487850 6.796923 4.064789 2.101865 26 C 4.711642 8.753617 12.506618 6.646096 7.775068 27 C 4.999855 8.139560 11.192232 5.031781 6.784900 28 C 6.088253 10.038991 13.628964 7.580793 8.804873 29 C 6.316492 9.507090 12.428765 6.207801 7.941054 30 C 6.786008 10.385426 13.601015 7.398363 8.885660 31 C 8.209483 11.778932 14.871477 8.626247 10.125803 32 H 2.761071 2.358384 6.097211 3.318516 4.148560 33 H 3.299381 3.916430 7.480695 2.616534 2.075323 34 H 3.440719 2.344348 6.381891 3.369380 2.062912 35 H 4.418872 4.973116 6.952132 2.568874 5.247059 36 H 4.787063 3.911016 5.467438 3.139747 5.234163 37 H 3.817515 4.607864 7.087086 3.872978 5.978737 38 H 5.249501 4.654777 6.451888 0.974595 2.465588 39 H 6.511139 4.509740 4.500729 2.341137 3.893745 40 H 6.932320 2.568032 2.615406 5.856657 5.291796 41 H 8.378193 5.202070 2.606905 4.761136 5.505895 42 H 5.890089 3.531770 6.227000 4.901813 2.134225 43 H 2.450324 6.827730 11.140615 6.248268 6.734641 44 H 8.045709 6.492791 7.321372 4.666085 3.142080 45 H 4.437424 8.707388 12.721560 7.126844 7.995641 46 H 4.944653 7.548434 10.292633 4.125187 6.161885 47 H 6.779125 10.880994 14.609354 8.610960 9.693505 48 H 7.139922 9.997635 12.568341 6.369263 8.263930 6 7 8 9 10 6 N 0.000000 7 N 5.141785 0.000000 8 N 6.997152 2.254136 0.000000 9 N 7.631970 10.779185 12.738280 0.000000 10 C 3.274987 3.027989 4.546498 10.467260 0.000000 11 C 2.509370 4.505082 5.995268 10.087144 1.572387 12 C 3.615356 2.451589 3.621806 10.498260 1.553851 13 C 4.720322 3.508637 4.504950 11.926609 1.543877 14 C 3.051040 5.455039 7.103090 10.151598 2.575361 15 C 1.297548 4.931750 6.527732 8.890118 2.581542 16 C 5.560541 4.404211 4.808736 13.009099 2.587558 17 C 5.560009 3.799047 4.837986 12.352237 2.560580 18 C 1.383292 6.044179 7.785228 6.869507 4.490517 19 C 6.891088 5.340209 5.391564 14.313764 3.880335 20 C 6.892190 4.838404 5.414336 13.709995 3.858130 21 C 6.091020 2.205997 1.326457 12.334221 3.638119 22 C 2.316351 6.520155 7.963527 7.771218 4.853325 23 C 7.438311 5.492001 5.648461 14.604972 4.341427 24 C 2.466657 6.768671 8.638124 5.395654 5.611985 25 C 6.445976 1.323800 1.358167 11.800537 4.186634 26 C 3.756184 7.926363 9.675770 4.829419 6.891687 27 C 2.855320 6.616184 8.671594 4.830554 5.700786 28 C 4.896003 8.797579 10.612427 3.507109 8.001986 29 C 4.242124 7.633410 9.702345 3.506824 6.998518 30 C 5.097901 8.672533 10.630913 2.584978 8.055653 31 C 6.492712 9.808061 11.771595 1.157066 9.376389 32 H 3.327965 5.025526 6.164815 10.957127 2.149384 33 H 2.988493 2.743724 4.154923 9.520369 2.165869 34 H 4.093960 3.318843 3.924849 11.166907 2.198172 35 H 2.849820 5.366868 7.250780 9.400141 2.861504 36 H 4.092922 5.603043 7.085818 11.133526 2.793807 37 H 3.259402 6.449560 8.053092 10.161263 3.518182 38 H 3.836317 1.967903 4.098534 9.821380 1.956782 39 H 5.353247 3.635009 5.048488 11.681822 2.729329 40 H 7.613481 6.173092 5.949576 15.136936 4.740277 41 H 7.634398 5.406931 5.997263 14.134035 4.724103 42 H 6.440250 3.234855 2.152158 12.933761 4.037770 43 H 3.358810 7.375588 8.696708 7.736503 5.868977 44 H 7.151290 2.103928 2.153621 11.965501 5.026317 45 H 4.114821 8.311334 9.898039 5.626837 7.167862 46 H 2.485789 5.907265 8.051507 5.642524 4.941659 47 H 5.857368 9.729397 11.461823 3.492998 8.970853 48 H 4.869542 7.792178 9.927668 3.492583 7.333152 11 12 13 14 15 11 C 0.000000 12 C 2.562744 0.000000 13 C 2.542764 2.549559 0.000000 14 C 1.539144 3.932067 3.092543 0.000000 15 C 1.512402 2.931539 3.901883 2.502267 0.000000 16 C 3.175233 3.132932 1.395672 3.832758 4.513328 17 C 3.590705 3.658922 1.399191 3.656963 4.953010 18 C 3.695061 4.494265 5.963664 4.308295 2.230923 19 C 4.454704 4.437318 2.456192 4.849436 5.849567 20 C 4.764645 4.829984 2.446745 4.705412 6.203562 21 C 4.950711 2.544406 3.696281 6.185606 5.468624 22 C 3.929318 4.621295 6.232922 4.777386 2.449153 23 C 5.084504 5.113465 2.797657 5.188584 6.550619 24 C 4.966752 5.624984 7.115419 5.368586 3.598124 25 C 5.704679 3.501321 4.342968 6.659212 6.190247 26 C 6.195171 6.748605 8.402260 6.647726 4.743836 27 C 5.262295 5.906203 7.160750 5.424062 4.146471 28 C 7.392751 7.886599 9.519637 7.729412 5.995008 29 C 6.627835 7.176796 8.439629 6.701634 5.533336 30 C 7.586275 8.081294 9.543719 7.759875 6.332837 31 C 8.961801 9.405413 10.848562 9.067858 7.743162 32 H 1.091157 2.836563 2.645858 2.145811 2.103726 33 H 2.800569 1.090206 3.483233 4.166507 2.589775 34 H 2.790079 1.087580 2.842359 4.266309 3.154789 35 H 2.179124 4.223249 3.565453 1.089216 2.778016 36 H 2.179239 4.270639 2.723595 1.091388 3.455007 37 H 2.166010 4.721721 4.031443 1.091929 2.717626 38 H 3.240661 2.428663 2.772468 3.812827 3.778529 39 H 3.789988 3.893975 2.135841 3.684602 4.994922 40 H 5.160941 5.120936 3.429851 5.618663 6.483106 41 H 5.645310 5.732388 3.428692 5.410659 7.059529 42 H 5.139032 2.882359 3.985372 6.456294 5.653442 43 H 4.959721 5.497084 7.229536 5.812862 3.506293 44 H 6.556129 4.484448 5.150279 7.384124 7.027946 45 H 6.375891 6.905628 8.652726 6.952018 4.871036 46 H 4.623968 5.332275 6.337259 4.670579 3.751053 47 H 8.325799 8.775656 10.492949 8.701056 6.886070 48 H 7.092234 7.618316 8.700440 7.029258 6.162755 16 17 18 19 20 16 C 0.000000 17 C 2.368657 0.000000 18 C 6.686077 6.887071 0.000000 19 C 1.385163 2.784767 8.043415 0.000000 20 C 2.755816 1.393046 8.217854 2.425482 0.000000 21 C 3.862203 4.376672 6.861061 4.640598 5.083000 22 C 6.688322 7.345948 1.372838 8.036076 8.606515 23 C 2.362093 2.383221 8.696193 1.384554 1.383741 24 C 7.973866 7.887267 1.473959 9.325108 9.252827 25 C 5.024784 4.468519 7.294976 5.724200 5.227344 26 C 9.176260 9.239776 2.513374 10.541119 10.601843 27 C 8.204782 7.702537 2.493234 9.509367 9.072391 28 C 10.384044 10.251615 3.785465 11.743106 11.627883 29 C 9.533384 8.884901 3.773323 10.823111 10.246449 30 C 10.552257 10.100021 4.284545 11.879234 11.474110 31 C 11.902680 11.326549 5.712446 13.216972 12.692784 32 H 2.755895 3.868324 4.310883 3.983970 4.836107 33 H 4.160364 4.514199 3.667906 5.495211 5.774078 34 H 2.919446 4.135515 4.826631 4.195651 5.134688 35 H 4.567752 3.868076 4.152638 5.581976 5.009519 36 H 3.364837 3.041037 5.375813 4.144664 3.873970 37 H 4.544516 4.659229 4.299965 5.503963 5.599271 38 H 4.065176 2.942722 4.993764 5.127030 4.267354 39 H 3.351085 1.081216 6.701767 3.865947 2.140920 40 H 2.152766 3.866439 8.683603 1.081735 3.410294 41 H 3.838003 2.163770 8.988160 3.400543 1.082239 42 H 3.779446 4.846221 7.132787 4.483483 5.429639 43 H 7.600355 8.380956 2.217465 8.935866 9.627113 44 H 5.918588 5.039357 7.998893 6.521259 5.711991 45 H 9.282267 9.612820 2.744255 10.647921 10.948174 46 H 7.465669 6.762725 2.688615 8.725826 8.120494 47 H 11.303174 11.272224 4.655961 12.670332 12.646914 48 H 9.884755 8.981834 4.638527 11.122640 10.312504 21 22 23 24 25 21 C 0.000000 22 C 6.904068 0.000000 23 C 5.172960 8.878098 0.000000 24 C 7.859964 2.540123 9.868575 0.000000 25 C 2.102000 7.699740 5.785141 7.993064 0.000000 26 C 8.887785 3.024288 11.161839 1.405743 9.094166 27 C 8.053797 3.784656 9.863264 1.404729 7.834636 28 C 9.933816 4.408746 12.283007 2.429913 9.927743 29 C 9.192880 4.965231 11.111300 2.430295 8.783748 30 C 10.079063 5.223685 12.267748 2.810677 9.792214 31 C 11.307443 6.627346 13.547663 4.238588 10.871612 32 H 5.002389 4.210779 4.851165 5.696821 6.107597 33 H 3.196131 3.862149 6.152650 4.703816 3.874811 34 H 2.649905 4.642672 5.126817 6.095903 4.152706 35 H 6.467879 4.915848 5.734596 4.964897 6.611601 36 H 6.226938 5.795720 4.329768 6.438062 6.694857 37 H 7.058844 4.631251 5.943831 5.364934 7.667851 38 H 3.714550 5.721721 5.170140 5.698360 3.193903 39 H 4.742803 7.350554 3.363677 7.535744 4.389634 40 H 5.154702 8.525581 2.161145 10.027773 6.470731 41 H 5.859708 9.479730 2.144868 9.929292 5.690748 42 H 1.078910 6.970912 5.246220 8.245881 3.158585 43 H 7.634407 1.078125 9.842201 2.947370 8.498920 44 H 3.144933 8.516582 6.399202 8.556497 1.079301 45 H 9.021300 2.724772 11.386072 2.165491 9.453911 46 H 7.475681 4.060091 8.979704 2.149794 7.150043 47 H 10.771610 5.062072 13.261977 3.409721 10.826282 48 H 9.532718 5.905652 11.281010 3.410311 8.900605 26 27 28 29 30 26 C 0.000000 27 C 2.414720 0.000000 28 C 1.385558 2.789799 0.000000 29 C 2.789828 1.387198 2.427204 0.000000 30 C 2.415144 2.415100 1.404513 1.402827 0.000000 31 C 3.720540 3.721285 2.454644 2.453903 1.427912 32 H 6.812944 6.166804 8.086122 7.548337 8.415397 33 H 5.773398 5.038258 6.884512 6.279163 7.110050 34 H 7.111055 6.579356 8.337632 7.888312 8.689018 35 H 6.307397 4.762691 7.255268 5.955135 7.110764 36 H 7.731546 6.426102 8.801254 7.674838 8.783543 37 H 6.529546 5.563880 7.631487 6.820263 7.765173 38 H 7.017508 5.381094 7.885355 6.465546 7.650889 39 H 8.920294 7.172086 9.826167 8.264194 9.540379 40 H 11.183070 10.320652 12.432799 11.660614 12.659402 41 H 11.305539 9.619417 12.261176 10.719140 12.000835 42 H 9.204924 8.598659 10.329784 9.792246 10.604617 43 H 2.913458 4.325699 4.249045 5.323752 5.298987 44 H 9.655232 8.250718 10.377926 9.080092 10.119140 45 H 1.082560 3.403478 2.127152 3.872258 3.387913 46 H 3.394028 1.081427 3.871215 2.141727 3.395511 47 H 2.144262 3.872506 1.082708 3.408882 2.159667 48 H 3.872678 2.146235 3.409043 1.082851 2.157882 31 32 33 34 35 31 C 0.000000 32 H 9.816604 0.000000 33 H 8.428765 3.258693 0.000000 34 H 10.051165 2.639162 1.771965 0.000000 35 H 8.354010 3.059093 4.295446 4.782972 0.000000 36 H 10.067339 2.489231 4.737496 4.557522 1.773176 37 H 9.075841 2.465534 4.861261 4.902108 1.770959 38 H 8.822295 4.056106 2.616394 3.478143 3.519296 39 H 10.699072 4.333477 4.559873 4.596793 3.579914 40 H 14.023166 4.507171 6.170340 4.677173 6.446949 41 H 13.159150 5.811957 6.624514 6.130072 5.566657 42 H 11.878228 4.964140 3.580756 2.551324 6.894953 43 H 6.631684 5.139022 4.702860 5.420770 5.969187 44 H 11.102772 7.042218 4.769730 5.203981 7.217577 45 H 4.579866 6.838491 5.948445 7.107396 6.771577 46 H 4.592947 5.617224 4.582096 6.103017 3.902844 47 H 2.678735 8.955849 7.755713 9.160273 8.273942 48 H 2.677654 8.080672 6.782884 8.424371 6.164725 36 37 38 39 40 36 H 0.000000 37 H 1.768174 0.000000 38 H 4.031448 4.841902 0.000000 39 H 3.209970 4.743462 2.454951 0.000000 40 H 4.939536 6.142209 6.103740 4.947618 0.000000 41 H 4.543409 6.305325 4.808588 2.485704 4.298686 42 H 6.479260 7.229716 4.539370 5.391033 4.784375 43 H 6.824299 5.586619 6.716778 8.408584 9.356091 44 H 7.394406 8.423700 3.723430 4.798233 7.302532 45 H 8.035649 6.747257 7.521957 9.405255 11.200587 46 H 5.605363 4.952328 4.499042 6.173274 9.591045 47 H 9.782380 8.545272 8.903835 10.874978 13.320720 48 H 7.923855 7.227771 6.567495 8.255092 12.018389 41 42 43 44 45 41 H 0.000000 42 H 6.296127 0.000000 43 H 10.520154 7.628747 0.000000 44 H 5.995063 4.172439 9.316770 0.000000 45 H 11.723087 9.216670 2.247765 10.095939 0.000000 46 H 8.618222 8.084159 4.806853 7.541640 4.299031 47 H 13.303175 11.119653 4.690776 11.282717 2.446151 48 H 10.682822 10.219727 6.344272 9.082177 4.955089 46 47 48 46 H 0.000000 47 H 4.953922 0.000000 48 H 2.469466 4.304795 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): 0.2700884 0.0615930 0.0586532 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 3072.8925914077 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 : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.02D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.08D-07 NBFU= 803 Lowest energy guess from the checkpoint file: "/tmp/Gau-127815.chk" B after Tr= -0.000045 0.000002 -0.000018 Rot= 1.000000 0.000159 0.000073 -0.000021 Ang= 0.02 deg. B after Tr= 0.002762 0.001620 -0.002568 Rot= 1.000000 0.000795 0.000264 0.000296 Ang= 0.10 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 3.55D-15 for 754. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3565 230. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 754. Iteration 1 A^-1*A deviation from orthogonality is 1.72D-15 for 2971 300. Error on total polarization charges = 0.02241 SCF Done: E(RB3LYP) = -1795.82556676 A.U. after 8 cycles NFock= 8 Conv=0.56D-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 -0.000027696 0.000008076 -0.000024786 2 9 0.000006031 0.000002766 -0.000030242 3 9 0.000023499 0.000002135 0.000011093 4 8 0.000072870 -0.000001780 -0.000004460 5 7 0.000029869 -0.000030787 -0.000015822 6 7 0.000017706 0.000016729 -0.000002680 7 7 0.000021016 -0.000003863 -0.000004936 8 7 0.000046794 -0.000018577 0.000006065 9 7 0.000004657 -0.000006279 0.000000331 10 6 -0.000032835 0.000042184 0.000024595 11 6 -0.000009710 -0.000036073 -0.000035117 12 6 0.000005157 0.000022044 0.000025735 13 6 -0.000016163 -0.000003739 -0.000057103 14 6 0.000007814 -0.000010609 -0.000031064 15 6 0.000000459 -0.000012983 0.000072935 16 6 -0.000038819 -0.000016733 0.000059256 17 6 0.000002891 -0.000005658 0.000008525 18 6 -0.000064547 -0.000012895 -0.000017975 19 6 0.000064678 -0.000001956 0.000046502 20 6 -0.000010082 -0.000006980 0.000014713 21 6 -0.000055326 0.000016733 -0.000015257 22 6 0.000037484 -0.000003042 0.000010353 23 6 -0.000027332 0.000015032 -0.000065399 24 6 0.000034700 0.000004608 0.000007641 25 6 -0.000053025 0.000018286 0.000044593 26 6 0.000013098 0.000009175 0.000008982 27 6 0.000003416 0.000010200 -0.000058932 28 6 -0.000003006 -0.000016672 0.000032520 29 6 -0.000000288 -0.000006431 0.000013000 30 6 -0.000009041 0.000000956 -0.000025700 31 6 -0.000018391 0.000014066 0.000005461 32 1 -0.000004266 0.000009160 0.000000599 33 1 0.000011165 -0.000020059 -0.000018042 34 1 0.000006498 0.000007380 0.000003709 35 1 0.000000706 0.000003587 0.000007686 36 1 0.000007405 0.000005096 0.000002370 37 1 -0.000009789 0.000006692 0.000005982 38 1 -0.000040696 -0.000001144 0.000003000 39 1 0.000005110 0.000006925 0.000012026 40 1 -0.000012870 -0.000001112 -0.000008248 41 1 -0.000009703 0.000000225 -0.000001280 42 1 -0.000000381 0.000003876 0.000000570 43 1 0.000003028 -0.000010656 -0.000009307 44 1 0.000006661 -0.000006199 0.000000691 45 1 0.000002558 0.000006284 -0.000005351 46 1 0.000005151 -0.000003270 0.000013008 47 1 0.000004174 0.000000298 -0.000003584 48 1 -0.000000631 0.000004987 -0.000006657 ------------------------------------------------------------------- Cartesian Forces: Max 0.000072935 RMS 0.000023018 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000044002 RMS 0.000012055 Search for a local minimum. Step number 19 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 18 16 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 1 1 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00000 0.00144 0.00280 0.00336 0.00653 Eigenvalues --- 0.00825 0.00904 0.01228 0.01487 0.01579 Eigenvalues --- 0.01751 0.01758 0.01880 0.02021 0.02042 Eigenvalues --- 0.02049 0.02108 0.02111 0.02138 0.02154 Eigenvalues --- 0.02154 0.02162 0.02184 0.02188 0.02220 Eigenvalues --- 0.02237 0.02246 0.02280 0.02286 0.02312 Eigenvalues --- 0.02349 0.02470 0.02501 0.02917 0.03626 Eigenvalues --- 0.04051 0.04704 0.04815 0.04905 0.05438 Eigenvalues --- 0.05499 0.05626 0.05799 0.06056 0.06328 Eigenvalues --- 0.07645 0.07707 0.09147 0.09656 0.13246 Eigenvalues --- 0.14453 0.15627 0.15959 0.15966 0.15998 Eigenvalues --- 0.16000 0.16000 0.16002 0.16006 0.16013 Eigenvalues --- 0.16025 0.16060 0.16311 0.17033 0.17364 Eigenvalues --- 0.17787 0.18281 0.19039 0.20959 0.22038 Eigenvalues --- 0.22464 0.22886 0.23313 0.23586 0.24050 Eigenvalues --- 0.24153 0.24516 0.24852 0.24913 0.24999 Eigenvalues --- 0.25160 0.25327 0.25804 0.25862 0.26346 Eigenvalues --- 0.27004 0.27213 0.28591 0.29416 0.30245 Eigenvalues --- 0.31117 0.32089 0.33257 0.33891 0.34579 Eigenvalues --- 0.34719 0.34862 0.34949 0.35056 0.35297 Eigenvalues --- 0.35514 0.35630 0.35649 0.35727 0.35780 Eigenvalues --- 0.35799 0.35889 0.36085 0.36281 0.36390 Eigenvalues --- 0.37056 0.38446 0.39509 0.41105 0.41662 Eigenvalues --- 0.42250 0.42857 0.43959 0.44993 0.45358 Eigenvalues --- 0.45758 0.46510 0.47064 0.47340 0.47516 Eigenvalues --- 0.47772 0.48250 0.48850 0.49748 0.51103 Eigenvalues --- 0.51515 0.53192 0.54169 0.57875 0.61721 Eigenvalues --- 0.66041 1.29933 2.53352 RFO could not converge Lambda in 999 iterations. Quartic linear search produced a step of 0.06510. Iteration 1 RMS(Cart)= 0.00005751 RMS(Int)= 0.00000000 Iteration 2 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 3.33035 -0.00003 -0.00003 0.00000 -0.00003 3.33032 R2 3.25285 0.00003 0.00001 0.00000 0.00001 3.25286 R3 2.57902 -0.00003 -0.00001 0.00000 -0.00001 2.57901 R4 2.56472 -0.00003 0.00002 0.00000 0.00002 2.56474 R5 2.68183 0.00002 0.00002 0.00000 0.00002 2.68185 R6 1.84172 0.00000 -0.00000 0.00000 -0.00000 1.84172 R7 2.57241 0.00000 0.00002 0.00000 0.00002 2.57243 R8 2.75893 -0.00001 -0.00001 0.00000 -0.00001 2.75891 R9 2.54190 0.00003 -0.00000 0.00000 -0.00000 2.54189 R10 2.45201 0.00001 0.00000 0.00000 0.00000 2.45201 R11 2.61404 -0.00003 -0.00001 0.00000 -0.00001 2.61403 R12 2.50162 0.00002 0.00001 0.00000 0.00001 2.50163 R13 2.50664 -0.00003 -0.00000 0.00000 -0.00000 2.50664 R14 2.56656 -0.00003 -0.00001 0.00000 -0.00001 2.56655 R15 2.18654 0.00000 -0.00001 0.00000 -0.00001 2.18653 R16 2.97138 0.00001 0.00000 0.00000 0.00000 2.97138 R17 2.93635 0.00000 0.00000 0.00000 0.00000 2.93636 R18 2.91750 0.00002 0.00002 0.00000 0.00002 2.91752 R19 2.90856 0.00000 0.00001 0.00000 0.00001 2.90857 R20 2.85803 0.00001 0.00001 0.00000 0.00001 2.85803 R21 2.06199 -0.00000 0.00000 0.00000 0.00000 2.06199 R22 2.06019 0.00000 -0.00000 0.00000 -0.00000 2.06019 R23 2.05523 -0.00000 -0.00000 0.00000 -0.00000 2.05523 R24 2.63744 0.00002 0.00002 0.00000 0.00002 2.63745 R25 2.64409 -0.00002 -0.00001 0.00000 -0.00001 2.64408 R26 2.05832 -0.00001 -0.00000 0.00000 -0.00000 2.05832 R27 2.06242 -0.00001 -0.00000 0.00000 -0.00000 2.06242 R28 2.06345 -0.00001 -0.00000 0.00000 -0.00000 2.06345 R29 2.61758 -0.00004 -0.00000 0.00000 -0.00000 2.61758 R30 2.63248 0.00001 0.00001 0.00000 0.00001 2.63248 R31 2.04320 -0.00000 0.00000 0.00000 0.00000 2.04320 R32 2.59429 0.00001 0.00000 0.00000 0.00000 2.59429 R33 2.78538 0.00004 0.00001 0.00000 0.00001 2.78539 R34 2.61643 0.00004 0.00000 0.00000 0.00000 2.61643 R35 2.04418 0.00000 -0.00000 0.00000 -0.00000 2.04418 R36 2.61489 -0.00002 -0.00001 0.00000 -0.00001 2.61488 R37 2.04513 0.00000 -0.00000 0.00000 -0.00000 2.04513 R38 2.03884 -0.00000 0.00000 0.00000 0.00000 2.03884 R39 2.03736 -0.00000 0.00000 0.00000 0.00000 2.03736 R40 2.65647 0.00001 -0.00000 0.00000 -0.00000 2.65646 R41 2.65455 0.00003 0.00000 0.00000 0.00000 2.65456 R42 2.03958 -0.00000 0.00000 0.00000 0.00000 2.03958 R43 2.61832 -0.00002 -0.00001 0.00000 -0.00001 2.61832 R44 2.04574 -0.00001 0.00000 0.00000 0.00000 2.04575 R45 2.62142 -0.00002 -0.00000 0.00000 -0.00000 2.62142 R46 2.04360 -0.00001 -0.00000 0.00000 -0.00000 2.04360 R47 2.65415 0.00002 0.00000 0.00000 0.00000 2.65415 R48 2.04602 0.00000 0.00000 0.00000 0.00000 2.04603 R49 2.65096 -0.00001 -0.00000 0.00000 -0.00000 2.65096 R50 2.04629 0.00001 0.00000 0.00000 0.00000 2.04630 R51 2.69836 -0.00001 0.00000 0.00000 0.00000 2.69837 A1 1.55918 -0.00000 0.00001 0.00000 0.00001 1.55918 A2 1.88888 -0.00004 0.00002 0.00000 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0.00000 0.00002 0.94128 D67 -0.11356 0.00000 0.00003 0.00000 0.00003 -0.11353 D68 2.98561 0.00000 0.00002 0.00000 0.00002 2.98563 D69 0.00655 -0.00000 0.00001 0.00000 0.00001 0.00656 D70 -3.13562 0.00000 -0.00000 0.00000 -0.00000 -3.13563 D71 3.13892 -0.00000 0.00002 0.00000 0.00002 3.13893 D72 -0.00326 0.00000 0.00001 0.00000 0.00001 -0.00325 D73 3.13563 -0.00000 0.00000 0.00000 0.00000 3.13563 D74 0.00318 -0.00000 -0.00000 0.00000 -0.00000 0.00318 D75 0.00302 -0.00000 -0.00001 0.00000 -0.00001 0.00301 D76 -3.12943 -0.00000 -0.00001 0.00000 -0.00001 -3.12944 D77 -3.14061 0.00000 -0.00001 0.00000 -0.00001 -3.14062 D78 0.00144 0.00000 -0.00001 0.00000 -0.00001 0.00143 D79 0.00155 -0.00000 -0.00000 0.00000 -0.00000 0.00155 D80 -3.13959 -0.00000 0.00000 0.00000 0.00000 -3.13959 D81 -0.00117 0.00000 0.00001 0.00000 0.00001 -0.00116 D82 -3.14026 0.00000 0.00000 0.00000 0.00000 -3.14026 D83 3.13119 0.00000 0.00001 0.00000 0.00001 3.13120 D84 -0.00790 0.00000 0.00000 0.00000 0.00000 -0.00789 D85 0.00096 -0.00000 0.00001 0.00000 0.00001 0.00097 D86 -3.13984 -0.00001 -0.00001 0.00000 -0.00001 -3.13984 D87 -3.14107 -0.00000 0.00001 0.00000 0.00001 -3.14106 D88 0.00132 -0.00000 -0.00001 0.00000 -0.00001 0.00131 D89 -3.07610 -0.00002 0.00001 0.00000 0.00001 -3.07609 D90 0.06636 -0.00002 0.00001 0.00000 0.00001 0.06637 D91 0.06594 -0.00002 0.00002 0.00000 0.00002 0.06596 D92 -3.07478 -0.00002 0.00002 0.00000 0.00002 -3.07476 D93 -3.14141 -0.00000 0.00000 0.00000 0.00000 -3.14141 D94 0.00055 0.00000 -0.00000 0.00000 -0.00000 0.00055 D95 -0.00027 -0.00000 -0.00000 0.00000 -0.00000 -0.00028 D96 -3.14150 0.00000 -0.00001 0.00000 -0.00001 -3.14150 D97 3.14124 0.00000 -0.00000 0.00000 -0.00000 3.14124 D98 -0.00072 -0.00000 0.00000 0.00000 0.00000 -0.00072 D99 -0.00283 0.00000 0.00000 0.00000 0.00000 -0.00282 D100 3.13839 -0.00000 0.00000 0.00000 0.00000 3.13840 D101 -3.13841 -0.00000 0.00000 0.00000 0.00000 -3.13841 D102 0.00764 -0.00000 -0.00000 0.00000 -0.00000 0.00764 D103 0.00233 -0.00000 -0.00000 0.00000 -0.00000 0.00232 D104 -3.13480 -0.00000 -0.00001 0.00000 -0.00001 -3.13481 D105 3.13908 0.00000 0.00000 0.00000 0.00000 3.13908 D106 -0.00184 0.00000 -0.00001 0.00000 -0.00001 -0.00185 D107 -0.00168 0.00000 0.00000 0.00000 0.00000 -0.00167 D108 3.14059 -0.00000 -0.00000 0.00000 -0.00000 3.14059 D109 -0.00138 0.00000 -0.00000 0.00000 -0.00000 -0.00138 D110 -3.14075 -0.00000 -0.00000 0.00000 -0.00000 -3.14075 D111 3.13583 0.00000 0.00000 0.00000 0.00000 3.13583 D112 -0.00354 0.00000 0.00000 0.00000 0.00000 -0.00354 D113 0.00009 -0.00000 -0.00000 0.00000 -0.00000 0.00009 D114 -3.14059 0.00000 -0.00000 0.00000 -0.00000 -3.14060 D115 3.14100 0.00000 0.00001 0.00000 0.00001 3.14101 D116 0.00032 0.00000 0.00000 0.00000 0.00000 0.00033 D117 -0.00026 -0.00000 0.00000 0.00000 0.00000 -0.00025 D118 3.14132 -0.00000 0.00000 0.00000 0.00000 3.14132 D119 3.13912 0.00000 0.00000 0.00000 0.00000 3.13912 D120 -0.00249 -0.00000 0.00000 0.00000 0.00000 -0.00249 D121 0.00090 0.00000 -0.00000 0.00000 -0.00000 0.00089 D122 -3.14068 0.00000 -0.00000 0.00000 -0.00000 -3.14068 D123 3.14158 -0.00000 -0.00000 0.00000 -0.00000 3.14158 D124 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000044 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.000264 0.001800 YES RMS Displacement 0.000058 0.001200 YES Predicted change in Energy=-1.060650D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,15) 1.7623 -DE/DX = 0.0 ! ! R2 R(1,22) 1.7213 -DE/DX = 0.0 ! ! R3 R(2,16) 1.3648 -DE/DX = 0.0 ! ! R4 R(3,23) 1.3572 -DE/DX = 0.0 ! ! R5 R(4,10) 1.4192 -DE/DX = 0.0 ! ! R6 R(4,38) 0.9746 -DE/DX = 0.0 ! ! R7 R(5,7) 1.3613 -DE/DX = 0.0 ! ! R8 R(5,12) 1.46 -DE/DX = 0.0 ! ! R9 R(5,21) 1.3451 -DE/DX = 0.0 ! ! R10 R(6,15) 1.2975 -DE/DX = 0.0 ! ! R11 R(6,18) 1.3833 -DE/DX = 0.0 ! ! R12 R(7,25) 1.3238 -DE/DX = 0.0 ! ! R13 R(8,21) 1.3265 -DE/DX = 0.0 ! ! R14 R(8,25) 1.3582 -DE/DX = 0.0 ! ! R15 R(9,31) 1.1571 -DE/DX = 0.0 ! ! R16 R(10,11) 1.5724 -DE/DX = 0.0 ! ! R17 R(10,12) 1.5539 -DE/DX = 0.0 ! ! R18 R(10,13) 1.5439 -DE/DX = 0.0 ! ! R19 R(11,14) 1.5391 -DE/DX = 0.0 ! ! R20 R(11,15) 1.5124 -DE/DX = 0.0 ! ! R21 R(11,32) 1.0912 -DE/DX = 0.0 ! ! R22 R(12,33) 1.0902 -DE/DX = 0.0 ! ! R23 R(12,34) 1.0876 -DE/DX = 0.0 ! ! R24 R(13,16) 1.3957 -DE/DX = 0.0 ! ! R25 R(13,17) 1.3992 -DE/DX = 0.0 ! ! R26 R(14,35) 1.0892 -DE/DX = 0.0 ! ! R27 R(14,36) 1.0914 -DE/DX = 0.0 ! ! R28 R(14,37) 1.0919 -DE/DX = 0.0 ! ! R29 R(16,19) 1.3852 -DE/DX = 0.0 ! ! R30 R(17,20) 1.393 -DE/DX = 0.0 ! ! R31 R(17,39) 1.0812 -DE/DX = 0.0 ! ! R32 R(18,22) 1.3728 -DE/DX = 0.0 ! ! R33 R(18,24) 1.474 -DE/DX = 0.0 ! ! R34 R(19,23) 1.3846 -DE/DX = 0.0 ! ! R35 R(19,40) 1.0817 -DE/DX = 0.0 ! ! R36 R(20,23) 1.3837 -DE/DX = 0.0 ! ! R37 R(20,41) 1.0822 -DE/DX = 0.0 ! ! R38 R(21,42) 1.0789 -DE/DX = 0.0 ! ! R39 R(22,43) 1.0781 -DE/DX = 0.0 ! ! R40 R(24,26) 1.4057 -DE/DX = 0.0 ! ! R41 R(24,27) 1.4047 -DE/DX = 0.0 ! ! R42 R(25,44) 1.0793 -DE/DX = 0.0 ! ! R43 R(26,28) 1.3856 -DE/DX = 0.0 ! ! R44 R(26,45) 1.0826 -DE/DX = 0.0 ! ! R45 R(27,29) 1.3872 -DE/DX = 0.0 ! ! R46 R(27,46) 1.0814 -DE/DX = 0.0 ! ! R47 R(28,30) 1.4045 -DE/DX = 0.0 ! ! R48 R(28,47) 1.0827 -DE/DX = 0.0 ! ! R49 R(29,30) 1.4028 -DE/DX = 0.0 ! ! R50 R(29,48) 1.0829 -DE/DX = 0.0 ! ! R51 R(30,31) 1.4279 -DE/DX = 0.0 ! ! A1 A(15,1,22) 89.3343 -DE/DX = 0.0 ! ! A2 A(10,4,38) 108.225 -DE/DX = 0.0 ! ! A3 A(7,5,12) 120.6409 -DE/DX = 0.0 ! ! A4 A(7,5,21) 109.1954 -DE/DX = 0.0 ! ! A5 A(12,5,21) 130.1632 -DE/DX = 0.0 ! ! A6 A(15,6,18) 112.6062 -DE/DX = 0.0 ! ! A7 A(5,7,25) 103.0264 -DE/DX = 0.0 ! ! A8 A(21,8,25) 103.0616 -DE/DX = 0.0 ! ! A9 A(4,10,11) 107.2162 -DE/DX = 0.0 ! ! A10 A(4,10,12) 109.0017 -DE/DX = 0.0 ! ! A11 A(4,10,13) 110.2933 -DE/DX = 0.0 ! ! A12 A(11,10,12) 110.1188 -DE/DX = 0.0 ! ! A13 A(11,10,13) 109.3625 -DE/DX = 0.0 ! ! A14 A(12,10,13) 110.7805 -DE/DX = 0.0 ! ! A15 A(10,11,14) 111.7185 -DE/DX = 0.0 ! ! A16 A(10,11,15) 113.6062 -DE/DX = 0.0 ! ! A17 A(10,11,32) 106.1911 -DE/DX = 0.0 ! ! A18 A(14,11,15) 110.1664 -DE/DX = 0.0 ! ! A19 A(14,11,32) 108.1248 -DE/DX = 0.0 ! ! A20 A(15,11,32) 106.6861 -DE/DX = 0.0 ! ! A21 A(5,12,10) 112.3658 -DE/DX = 0.0 ! ! A22 A(5,12,33) 108.0612 -DE/DX = 0.0 ! ! A23 A(5,12,34) 107.2421 -DE/DX = 0.0 ! ! A24 A(10,12,33) 108.731 -DE/DX = 0.0 ! ! A25 A(10,12,34) 111.4262 -DE/DX = 0.0 ! ! A26 A(33,12,34) 108.909 -DE/DX = 0.0 ! ! A27 A(10,13,16) 123.2681 -DE/DX = 0.0 ! ! A28 A(10,13,17) 120.8474 -DE/DX = 0.0 ! ! A29 A(16,13,17) 115.8823 -DE/DX = 0.0 ! ! A30 A(11,14,35) 110.8471 -DE/DX = 0.0 ! ! A31 A(11,14,36) 110.7265 -DE/DX = 0.0 ! ! A32 A(11,14,37) 109.6503 -DE/DX = 0.0 ! ! A33 A(35,14,36) 108.8113 -DE/DX = 0.0 ! ! A34 A(35,14,37) 108.5717 -DE/DX = 0.0 ! ! A35 A(36,14,37) 108.1639 -DE/DX = 0.0 ! ! A36 A(1,15,6) 113.2738 -DE/DX = 0.0 ! ! A37 A(1,15,11) 120.3437 -DE/DX = 0.0 ! ! A38 A(6,15,11) 126.3435 -DE/DX = 0.0 ! ! A39 A(2,16,13) 119.4717 -DE/DX = 0.0 ! ! A40 A(2,16,19) 116.4532 -DE/DX = 0.0 ! ! A41 A(13,16,19) 124.0751 -DE/DX = 0.0 ! ! A42 A(13,17,20) 122.3904 -DE/DX = 0.0 ! ! A43 A(13,17,39) 118.3135 -DE/DX = 0.0 ! ! A44 A(20,17,39) 119.2941 -DE/DX = 0.0 ! ! A45 A(6,18,22) 114.3719 -DE/DX = 0.0 ! ! A46 A(6,18,24) 119.3439 -DE/DX = 0.0 ! ! A47 A(22,18,24) 126.2842 -DE/DX = 0.0 ! ! A48 A(16,19,23) 117.0413 -DE/DX = 0.0 ! ! A49 A(16,19,40) 121.0474 -DE/DX = 0.0 ! ! A50 A(23,19,40) 121.9113 -DE/DX = 0.0 ! ! A51 A(17,20,23) 118.2444 -DE/DX = 0.0 ! ! A52 A(17,20,41) 121.3805 -DE/DX = 0.0 ! ! A53 A(23,20,41) 120.3749 -DE/DX = 0.0 ! ! A54 A(5,21,8) 110.3401 -DE/DX = 0.0 ! ! A55 A(5,21,42) 123.0169 -DE/DX = 0.0 ! ! A56 A(8,21,42) 126.6424 -DE/DX = 0.0 ! ! A57 A(1,22,18) 110.4106 -DE/DX = 0.0 ! ! A58 A(1,22,43) 120.4096 -DE/DX = 0.0 ! ! A59 A(18,22,43) 129.1797 -DE/DX = 0.0 ! ! A60 A(3,23,19) 118.3474 -DE/DX = 0.0 ! ! A61 A(3,23,20) 119.2864 -DE/DX = 0.0 ! ! A62 A(19,23,20) 122.3662 -DE/DX = 0.0 ! ! A63 A(18,24,26) 121.5509 -DE/DX = 0.0 ! ! A64 A(18,24,27) 119.9982 -DE/DX = 0.0 ! ! A65 A(26,24,27) 118.4508 -DE/DX = 0.0 ! ! A66 A(7,25,8) 114.3753 -DE/DX = 0.0 ! ! A67 A(7,25,44) 121.8795 -DE/DX = 0.0 ! ! A68 A(8,25,44) 123.7449 -DE/DX = 0.0 ! ! A69 A(24,26,28) 121.0391 -DE/DX = 0.0 ! ! A70 A(24,26,45) 120.4248 -DE/DX = 0.0 ! ! A71 A(28,26,45) 118.5357 -DE/DX = 0.0 ! ! A72 A(24,27,29) 121.0259 -DE/DX = 0.0 ! ! A73 A(24,27,46) 119.1274 -DE/DX = 0.0 ! ! A74 A(29,27,46) 119.8467 -DE/DX = 0.0 ! ! A75 A(26,28,30) 119.9058 -DE/DX = 0.0 ! ! A76 A(26,28,47) 120.1252 -DE/DX = 0.0 ! ! A77 A(30,28,47) 119.9688 -DE/DX = 0.0 ! ! A78 A(27,29,30) 119.906 -DE/DX = 0.0 ! ! A79 A(27,29,48) 120.1612 -DE/DX = 0.0 ! ! A80 A(30,29,48) 119.9328 -DE/DX = 0.0 ! ! A81 A(28,30,29) 119.6723 -DE/DX = 0.0 ! ! A82 A(28,30,31) 120.1348 -DE/DX = 0.0 ! ! A83 A(29,30,31) 120.1929 -DE/DX = 0.0 ! ! A84 L(9,31,30,47,-1) 179.9923 -DE/DX = 0.0 ! ! A85 L(9,31,30,47,-2) 179.9672 -DE/DX = 0.0 ! ! D1 D(22,1,15,6) 0.5314 -DE/DX = 0.0 ! ! D2 D(22,1,15,11) 178.4004 -DE/DX = 0.0 ! ! D3 D(15,1,22,18) -0.3108 -DE/DX = 0.0 ! ! D4 D(15,1,22,43) 179.6483 -DE/DX = 0.0 ! ! D5 D(38,4,10,11) -158.9909 -DE/DX = 0.0 ! ! D6 D(38,4,10,12) -39.8105 -DE/DX = 0.0 ! ! D7 D(38,4,10,13) 82.0198 -DE/DX = 0.0 ! ! D8 D(12,5,7,25) -179.9724 -DE/DX = 0.0 ! ! D9 D(21,5,7,25) -0.2085 -DE/DX = 0.0 ! ! D10 D(7,5,12,10) -57.6133 -DE/DX = 0.0 ! ! D11 D(7,5,12,33) 62.3489 -DE/DX = 0.0 ! ! D12 D(7,5,12,34) 179.614 -DE/DX = 0.0 ! ! D13 D(21,5,12,10) 122.6786 -DE/DX = 0.0 ! ! D14 D(21,5,12,33) -117.3593 -DE/DX = 0.0 ! ! D15 D(21,5,12,34) -0.0942 -DE/DX = 0.0 ! ! D16 D(7,5,21,8) 0.0066 -DE/DX = 0.0 ! ! D17 D(7,5,21,42) -179.7251 -DE/DX = 0.0 ! ! D18 D(12,5,21,8) 179.7408 -DE/DX = 0.0 ! ! D19 D(12,5,21,42) 0.009 -DE/DX = 0.0 ! ! D20 D(18,6,15,1) -0.5962 -DE/DX = 0.0 ! ! D21 D(18,6,15,11) -178.3128 -DE/DX = 0.0 ! ! D22 D(15,6,18,22) 0.3558 -DE/DX = 0.0 ! ! D23 D(15,6,18,24) -179.6212 -DE/DX = 0.0 ! ! D24 D(5,7,25,8) 0.3498 -DE/DX = 0.0 ! ! D25 D(5,7,25,44) -179.8258 -DE/DX = 0.0 ! ! D26 D(25,8,21,5) 0.1933 -DE/DX = 0.0 ! ! D27 D(25,8,21,42) 179.9129 -DE/DX = 0.0 ! ! D28 D(21,8,25,7) -0.3482 -DE/DX = 0.0 ! ! D29 D(21,8,25,44) 179.8312 -DE/DX = 0.0 ! ! D30 D(4,10,11,14) -52.8483 -DE/DX = 0.0 ! ! D31 D(4,10,11,15) 72.5358 -DE/DX = 0.0 ! ! D32 D(4,10,11,32) -170.5161 -DE/DX = 0.0 ! ! D33 D(12,10,11,14) -171.3072 -DE/DX = 0.0 ! ! D34 D(12,10,11,15) -45.9232 -DE/DX = 0.0 ! ! D35 D(12,10,11,32) 71.0249 -DE/DX = 0.0 ! ! D36 D(13,10,11,14) 66.7394 -DE/DX = 0.0 ! ! D37 D(13,10,11,15) -167.8765 -DE/DX = 0.0 ! ! D38 D(13,10,11,32) -50.9284 -DE/DX = 0.0 ! ! D39 D(4,10,12,5) 65.3089 -DE/DX = 0.0 ! ! D40 D(4,10,12,33) -54.2637 -DE/DX = 0.0 ! ! D41 D(4,10,12,34) -174.3074 -DE/DX = 0.0 ! ! D42 D(11,10,12,5) -177.3346 -DE/DX = 0.0 ! ! D43 D(11,10,12,33) 63.0927 -DE/DX = 0.0 ! ! D44 D(11,10,12,34) -56.9509 -DE/DX = 0.0 ! ! D45 D(13,10,12,5) -56.2257 -DE/DX = 0.0 ! ! D46 D(13,10,12,33) -175.7984 -DE/DX = 0.0 ! ! D47 D(13,10,12,34) 64.158 -DE/DX = 0.0 ! ! D48 D(4,10,13,16) -177.8848 -DE/DX = 0.0 ! ! D49 D(4,10,13,17) 2.669 -DE/DX = 0.0 ! ! D50 D(11,10,13,16) 64.4417 -DE/DX = 0.0 ! ! D51 D(11,10,13,17) -115.0045 -DE/DX = 0.0 ! ! D52 D(12,10,13,16) -57.113 -DE/DX = 0.0 ! ! D53 D(12,10,13,17) 123.4408 -DE/DX = 0.0 ! ! D54 D(10,11,14,35) 64.613 -DE/DX = 0.0 ! ! D55 D(10,11,14,36) -56.2517 -DE/DX = 0.0 ! ! D56 D(10,11,14,37) -175.5289 -DE/DX = 0.0 ! ! D57 D(15,11,14,35) -62.6509 -DE/DX = 0.0 ! ! D58 D(15,11,14,36) 176.4843 -DE/DX = 0.0 ! ! D59 D(15,11,14,37) 57.2072 -DE/DX = 0.0 ! ! D60 D(32,11,14,35) -178.8867 -DE/DX = 0.0 ! ! D61 D(32,11,14,36) 60.2485 -DE/DX = 0.0 ! ! D62 D(32,11,14,37) -59.0286 -DE/DX = 0.0 ! ! D63 D(10,11,15,1) 110.1527 -DE/DX = 0.0 ! ! D64 D(10,11,15,6) -72.2779 -DE/DX = 0.0 ! ! D65 D(14,11,15,1) -123.6396 -DE/DX = 0.0 ! ! D66 D(14,11,15,6) 53.9298 -DE/DX = 0.0 ! ! D67 D(32,11,15,1) -6.5064 -DE/DX = 0.0 ! ! D68 D(32,11,15,6) 171.0631 -DE/DX = 0.0 ! ! D69 D(10,13,16,2) 0.3753 -DE/DX = 0.0 ! ! D70 D(10,13,16,19) -179.6581 -DE/DX = 0.0 ! ! D71 D(17,13,16,2) 179.8468 -DE/DX = 0.0 ! ! D72 D(17,13,16,19) -0.1866 -DE/DX = 0.0 ! ! D73 D(10,13,17,20) 179.6584 -DE/DX = 0.0 ! ! D74 D(10,13,17,39) 0.1824 -DE/DX = 0.0 ! ! D75 D(16,13,17,20) 0.1731 -DE/DX = 0.0 ! ! D76 D(16,13,17,39) -179.3029 -DE/DX = 0.0 ! ! D77 D(2,16,19,23) -179.9436 -DE/DX = 0.0 ! ! D78 D(2,16,19,40) 0.0823 -DE/DX = 0.0 ! ! D79 D(13,16,19,23) 0.0888 -DE/DX = 0.0 ! ! D80 D(13,16,19,40) -179.8853 -DE/DX = 0.0 ! ! D81 D(13,17,20,23) -0.067 -DE/DX = 0.0 ! ! D82 D(13,17,20,41) -179.9236 -DE/DX = 0.0 ! ! D83 D(39,17,20,23) 179.4041 -DE/DX = 0.0 ! ! D84 D(39,17,20,41) -0.4525 -DE/DX = 0.0 ! ! D85 D(6,18,22,1) 0.055 -DE/DX = 0.0 ! ! D86 D(6,18,22,43) -179.8995 -DE/DX = 0.0 ! ! D87 D(24,18,22,1) -179.9698 -DE/DX = 0.0 ! ! D88 D(24,18,22,43) 0.0756 -DE/DX = 0.0 ! ! D89 D(6,18,24,26) -176.2476 -DE/DX = 0.0 ! ! D90 D(6,18,24,27) 3.802 -DE/DX = 0.0 ! ! D91 D(22,18,24,26) 3.7784 -DE/DX = 0.0 ! ! D92 D(22,18,24,27) -176.1721 -DE/DX = 0.0 ! ! D93 D(16,19,23,3) -179.9896 -DE/DX = 0.0 ! ! D94 D(16,19,23,20) 0.0316 -DE/DX = 0.0 ! ! D95 D(40,19,23,3) -0.0157 -DE/DX = 0.0 ! ! D96 D(40,19,23,20) -179.9945 -DE/DX = 0.0 ! ! D97 D(17,20,23,3) 179.98 -DE/DX = 0.0 ! ! D98 D(17,20,23,19) -0.0414 -DE/DX = 0.0 ! ! D99 D(41,20,23,3) -0.1619 -DE/DX = 0.0 ! ! D100 D(41,20,23,19) 179.8167 -DE/DX = 0.0 ! ! D101 D(18,24,26,28) -179.8178 -DE/DX = 0.0 ! ! D102 D(18,24,26,45) 0.4378 -DE/DX = 0.0 ! ! D103 D(27,24,26,28) 0.1333 -DE/DX = 0.0 ! ! D104 D(27,24,26,45) -179.611 -DE/DX = 0.0 ! ! D105 D(18,24,27,29) 179.8559 -DE/DX = 0.0 ! ! D106 D(18,24,27,46) -0.1054 -DE/DX = 0.0 ! ! D107 D(26,24,27,29) -0.096 -DE/DX = 0.0 ! ! D108 D(26,24,27,46) 179.9426 -DE/DX = 0.0 ! ! D109 D(24,26,28,30) -0.0791 -DE/DX = 0.0 ! ! D110 D(24,26,28,47) -179.9518 -DE/DX = 0.0 ! ! D111 D(45,26,28,30) 179.67 -DE/DX = 0.0 ! ! D112 D(45,26,28,47) -0.2027 -DE/DX = 0.0 ! ! D113 D(24,27,29,30) 0.0051 -DE/DX = 0.0 ! ! D114 D(24,27,29,48) -179.9427 -DE/DX = 0.0 ! ! D115 D(46,27,29,30) 179.9662 -DE/DX = 0.0 ! ! D116 D(46,27,29,48) 0.0184 -DE/DX = 0.0 ! ! D117 D(26,28,30,29) -0.0146 -DE/DX = 0.0 ! ! D118 D(26,28,30,31) 179.9843 -DE/DX = 0.0 ! ! D119 D(47,28,30,29) 179.8582 -DE/DX = 0.0 ! ! D120 D(47,28,30,31) -0.1428 -DE/DX = 0.0 ! ! D121 D(27,29,30,28) 0.0513 -DE/DX = 0.0 ! ! D122 D(27,29,30,31) -179.9476 -DE/DX = 0.0 ! ! D123 D(48,29,30,28) 179.9993 -DE/DX = 0.0 ! ! D124 D(48,29,30,31) 0.0003 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750783 -1.708979 2.551446 2 9 0 -3.579776 -1.150667 1.748960 3 9 0 -7.061997 -1.200838 -1.395488 4 8 0 -0.921325 0.299947 -1.306168 5 7 0 -2.140905 2.080847 0.709593 6 7 0 1.561685 -1.011776 0.216298 7 7 0 -1.826338 2.806828 -0.398121 8 7 0 -3.449856 3.839073 0.776524 9 7 0 8.715744 0.915738 -1.614308 10 6 0 -1.589410 -0.202416 -0.159294 11 6 0 -0.888325 -1.554098 0.232920 12 6 0 -1.452101 0.826147 0.997278 13 6 0 -3.075555 -0.470866 -0.480018 14 6 0 -0.812997 -2.523731 -0.960019 15 6 0 0.483398 -1.370189 0.842768 16 6 0 -3.992575 -0.928913 0.467171 17 6 0 -3.578252 -0.272121 -1.770573 18 6 0 2.668370 -0.967692 1.045033 19 6 0 -5.327280 -1.181643 0.196304 20 6 0 -4.911283 -0.510793 -2.097137 21 6 0 -3.109969 2.715167 1.393614 22 6 0 2.414031 -1.314641 2.348729 23 6 0 -5.758925 -0.961876 -1.100760 24 6 0 3.973146 -0.569154 0.487108 25 6 0 -2.640741 3.847101 -0.314296 26 6 0 5.142160 -0.583204 1.267699 27 6 0 4.068754 -0.162014 -0.853921 28 6 0 6.362631 -0.202813 0.733354 29 6 0 5.285255 0.220274 -1.400088 30 6 0 6.443459 0.203196 -0.608764 31 6 0 7.698656 0.596533 -1.164371 32 1 0 -1.514452 -2.009726 1.001680 33 1 0 -0.394887 1.047228 1.145502 34 1 0 -1.864435 0.437529 1.925602 35 1 0 -0.179884 -2.119451 -1.748763 36 1 0 -1.807473 -2.711509 -1.368533 37 1 0 -0.394024 -3.477318 -0.632234 38 1 0 -1.096581 1.256766 -1.366317 39 1 0 -2.898827 0.071383 -2.538307 40 1 0 -5.996385 -1.534508 0.969566 41 1 0 -5.282499 -0.352670 -3.101346 42 1 0 -3.524946 2.335151 2.314173 43 1 0 3.091719 -1.360450 3.185983 44 1 0 -2.645515 4.628713 -1.058574 45 1 0 5.106271 -0.897337 2.303058 46 1 0 3.176409 -0.147961 -1.464665 47 1 0 7.253921 -0.220014 1.347816 48 1 0 5.342729 0.532565 -2.435336 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439532 0.000000 3 F 8.767898 4.692114 0.000000 4 O 4.659712 4.301796 6.322040 0.000000 5 N 5.110486 3.686912 6.278373 2.953350 0.000000 6 N 2.568379 5.366840 8.775050 3.194348 4.849416 7 N 5.977794 4.831798 6.668452 2.815680 1.361261 8 N 7.181685 5.085275 6.570076 4.822498 2.192986 9 N 9.363933 12.913614 15.920580 9.661637 11.163549 10 C 3.885145 2.915849 5.698616 1.419163 2.504476 11 C 2.843629 3.115293 6.394587 2.409847 3.874146 12 C 3.700676 2.999971 6.426891 2.421667 1.459961 13 C 5.036225 2.384264 4.154836 2.432567 2.966478 14 C 3.929327 4.108399 6.402319 2.846877 5.074750 15 C 1.762343 4.168784 7.872195 3.062764 4.337552 16 C 5.239481 1.364757 3.600665 3.753319 3.542049 17 C 6.283706 3.627528 3.624870 2.757208 3.708592 18 C 2.548711 6.290336 10.034468 4.474479 5.703967 19 C 6.539697 2.337835 2.354445 4.885178 4.589149 20 C 7.423204 4.120050 2.365173 4.147613 4.719039 21 C 5.984902 3.910455 6.223561 4.232289 1.345113 22 C 1.721333 6.025972 10.189564 5.204782 5.912998 23 C 7.501538 3.592386 1.357190 5.003675 5.062175 24 C 3.993033 7.679653 11.212385 5.284602 6.667356 25 C 7.112309 5.487850 6.796923 4.064789 2.101865 26 C 4.711642 8.753617 12.506618 6.646096 7.775068 27 C 4.999855 8.139560 11.192232 5.031781 6.784900 28 C 6.088253 10.038991 13.628964 7.580793 8.804873 29 C 6.316492 9.507090 12.428765 6.207801 7.941054 30 C 6.786008 10.385426 13.601015 7.398363 8.885660 31 C 8.209483 11.778932 14.871477 8.626247 10.125803 32 H 2.761071 2.358384 6.097211 3.318516 4.148560 33 H 3.299381 3.916430 7.480695 2.616534 2.075323 34 H 3.440719 2.344348 6.381891 3.369380 2.062912 35 H 4.418872 4.973116 6.952132 2.568874 5.247059 36 H 4.787063 3.911016 5.467438 3.139747 5.234163 37 H 3.817515 4.607864 7.087086 3.872978 5.978737 38 H 5.249501 4.654777 6.451888 0.974595 2.465588 39 H 6.511139 4.509740 4.500729 2.341137 3.893745 40 H 6.932320 2.568032 2.615406 5.856657 5.291796 41 H 8.378193 5.202070 2.606905 4.761136 5.505895 42 H 5.890089 3.531770 6.227000 4.901813 2.134225 43 H 2.450324 6.827730 11.140615 6.248268 6.734641 44 H 8.045709 6.492791 7.321372 4.666085 3.142080 45 H 4.437424 8.707388 12.721560 7.126844 7.995641 46 H 4.944653 7.548434 10.292633 4.125187 6.161885 47 H 6.779125 10.880994 14.609354 8.610960 9.693505 48 H 7.139922 9.997635 12.568341 6.369263 8.263930 6 7 8 9 10 6 N 0.000000 7 N 5.141785 0.000000 8 N 6.997152 2.254136 0.000000 9 N 7.631970 10.779185 12.738280 0.000000 10 C 3.274987 3.027989 4.546498 10.467260 0.000000 11 C 2.509370 4.505082 5.995268 10.087144 1.572387 12 C 3.615356 2.451589 3.621806 10.498260 1.553851 13 C 4.720322 3.508637 4.504950 11.926609 1.543877 14 C 3.051040 5.455039 7.103090 10.151598 2.575361 15 C 1.297548 4.931750 6.527732 8.890118 2.581542 16 C 5.560541 4.404211 4.808736 13.009099 2.587558 17 C 5.560009 3.799047 4.837986 12.352237 2.560580 18 C 1.383292 6.044179 7.785228 6.869507 4.490517 19 C 6.891088 5.340209 5.391564 14.313764 3.880335 20 C 6.892190 4.838404 5.414336 13.709995 3.858130 21 C 6.091020 2.205997 1.326457 12.334221 3.638119 22 C 2.316351 6.520155 7.963527 7.771218 4.853325 23 C 7.438311 5.492001 5.648461 14.604972 4.341427 24 C 2.466657 6.768671 8.638124 5.395654 5.611985 25 C 6.445976 1.323800 1.358167 11.800537 4.186634 26 C 3.756184 7.926363 9.675770 4.829419 6.891687 27 C 2.855320 6.616184 8.671594 4.830554 5.700786 28 C 4.896003 8.797579 10.612427 3.507109 8.001986 29 C 4.242124 7.633410 9.702345 3.506824 6.998518 30 C 5.097901 8.672533 10.630913 2.584978 8.055653 31 C 6.492712 9.808061 11.771595 1.157066 9.376389 32 H 3.327965 5.025526 6.164815 10.957127 2.149384 33 H 2.988493 2.743724 4.154923 9.520369 2.165869 34 H 4.093960 3.318843 3.924849 11.166907 2.198172 35 H 2.849820 5.366868 7.250780 9.400141 2.861504 36 H 4.092922 5.603043 7.085818 11.133526 2.793807 37 H 3.259402 6.449560 8.053092 10.161263 3.518182 38 H 3.836317 1.967903 4.098534 9.821380 1.956782 39 H 5.353247 3.635009 5.048488 11.681822 2.729329 40 H 7.613481 6.173092 5.949576 15.136936 4.740277 41 H 7.634398 5.406931 5.997263 14.134035 4.724103 42 H 6.440250 3.234855 2.152158 12.933761 4.037770 43 H 3.358810 7.375588 8.696708 7.736503 5.868977 44 H 7.151290 2.103928 2.153621 11.965501 5.026317 45 H 4.114821 8.311334 9.898039 5.626837 7.167862 46 H 2.485789 5.907265 8.051507 5.642524 4.941659 47 H 5.857368 9.729397 11.461823 3.492998 8.970853 48 H 4.869542 7.792178 9.927668 3.492583 7.333152 11 12 13 14 15 11 C 0.000000 12 C 2.562744 0.000000 13 C 2.542764 2.549559 0.000000 14 C 1.539144 3.932067 3.092543 0.000000 15 C 1.512402 2.931539 3.901883 2.502267 0.000000 16 C 3.175233 3.132932 1.395672 3.832758 4.513328 17 C 3.590705 3.658922 1.399191 3.656963 4.953010 18 C 3.695061 4.494265 5.963664 4.308295 2.230923 19 C 4.454704 4.437318 2.456192 4.849436 5.849567 20 C 4.764645 4.829984 2.446745 4.705412 6.203562 21 C 4.950711 2.544406 3.696281 6.185606 5.468624 22 C 3.929318 4.621295 6.232922 4.777386 2.449153 23 C 5.084504 5.113465 2.797657 5.188584 6.550619 24 C 4.966752 5.624984 7.115419 5.368586 3.598124 25 C 5.704679 3.501321 4.342968 6.659212 6.190247 26 C 6.195171 6.748605 8.402260 6.647726 4.743836 27 C 5.262295 5.906203 7.160750 5.424062 4.146471 28 C 7.392751 7.886599 9.519637 7.729412 5.995008 29 C 6.627835 7.176796 8.439629 6.701634 5.533336 30 C 7.586275 8.081294 9.543719 7.759875 6.332837 31 C 8.961801 9.405413 10.848562 9.067858 7.743162 32 H 1.091157 2.836563 2.645858 2.145811 2.103726 33 H 2.800569 1.090206 3.483233 4.166507 2.589775 34 H 2.790079 1.087580 2.842359 4.266309 3.154789 35 H 2.179124 4.223249 3.565453 1.089216 2.778016 36 H 2.179239 4.270639 2.723595 1.091388 3.455007 37 H 2.166010 4.721721 4.031443 1.091929 2.717626 38 H 3.240661 2.428663 2.772468 3.812827 3.778529 39 H 3.789988 3.893975 2.135841 3.684602 4.994922 40 H 5.160941 5.120936 3.429851 5.618663 6.483106 41 H 5.645310 5.732388 3.428692 5.410659 7.059529 42 H 5.139032 2.882359 3.985372 6.456294 5.653442 43 H 4.959721 5.497084 7.229536 5.812862 3.506293 44 H 6.556129 4.484448 5.150279 7.384124 7.027946 45 H 6.375891 6.905628 8.652726 6.952018 4.871036 46 H 4.623968 5.332275 6.337259 4.670579 3.751053 47 H 8.325799 8.775656 10.492949 8.701056 6.886070 48 H 7.092234 7.618316 8.700440 7.029258 6.162755 16 17 18 19 20 16 C 0.000000 17 C 2.368657 0.000000 18 C 6.686077 6.887071 0.000000 19 C 1.385163 2.784767 8.043415 0.000000 20 C 2.755816 1.393046 8.217854 2.425482 0.000000 21 C 3.862203 4.376672 6.861061 4.640598 5.083000 22 C 6.688322 7.345948 1.372838 8.036076 8.606515 23 C 2.362093 2.383221 8.696193 1.384554 1.383741 24 C 7.973866 7.887267 1.473959 9.325108 9.252827 25 C 5.024784 4.468519 7.294976 5.724200 5.227344 26 C 9.176260 9.239776 2.513374 10.541119 10.601843 27 C 8.204782 7.702537 2.493234 9.509367 9.072391 28 C 10.384044 10.251615 3.785465 11.743106 11.627883 29 C 9.533384 8.884901 3.773323 10.823111 10.246449 30 C 10.552257 10.100021 4.284545 11.879234 11.474110 31 C 11.902680 11.326549 5.712446 13.216972 12.692784 32 H 2.755895 3.868324 4.310883 3.983970 4.836107 33 H 4.160364 4.514199 3.667906 5.495211 5.774078 34 H 2.919446 4.135515 4.826631 4.195651 5.134688 35 H 4.567752 3.868076 4.152638 5.581976 5.009519 36 H 3.364837 3.041037 5.375813 4.144664 3.873970 37 H 4.544516 4.659229 4.299965 5.503963 5.599271 38 H 4.065176 2.942722 4.993764 5.127030 4.267354 39 H 3.351085 1.081216 6.701767 3.865947 2.140920 40 H 2.152766 3.866439 8.683603 1.081735 3.410294 41 H 3.838003 2.163770 8.988160 3.400543 1.082239 42 H 3.779446 4.846221 7.132787 4.483483 5.429639 43 H 7.600355 8.380956 2.217465 8.935866 9.627113 44 H 5.918588 5.039357 7.998893 6.521259 5.711991 45 H 9.282267 9.612820 2.744255 10.647921 10.948174 46 H 7.465669 6.762725 2.688615 8.725826 8.120494 47 H 11.303174 11.272224 4.655961 12.670332 12.646914 48 H 9.884755 8.981834 4.638527 11.122640 10.312504 21 22 23 24 25 21 C 0.000000 22 C 6.904068 0.000000 23 C 5.172960 8.878098 0.000000 24 C 7.859964 2.540123 9.868575 0.000000 25 C 2.102000 7.699740 5.785141 7.993064 0.000000 26 C 8.887785 3.024288 11.161839 1.405743 9.094166 27 C 8.053797 3.784656 9.863264 1.404729 7.834636 28 C 9.933816 4.408746 12.283007 2.429913 9.927743 29 C 9.192880 4.965231 11.111300 2.430295 8.783748 30 C 10.079063 5.223685 12.267748 2.810677 9.792214 31 C 11.307443 6.627346 13.547663 4.238588 10.871612 32 H 5.002389 4.210779 4.851165 5.696821 6.107597 33 H 3.196131 3.862149 6.152650 4.703816 3.874811 34 H 2.649905 4.642672 5.126817 6.095903 4.152706 35 H 6.467879 4.915848 5.734596 4.964897 6.611601 36 H 6.226938 5.795720 4.329768 6.438062 6.694857 37 H 7.058844 4.631251 5.943831 5.364934 7.667851 38 H 3.714550 5.721721 5.170140 5.698360 3.193903 39 H 4.742803 7.350554 3.363677 7.535744 4.389634 40 H 5.154702 8.525581 2.161145 10.027773 6.470731 41 H 5.859708 9.479730 2.144868 9.929292 5.690748 42 H 1.078910 6.970912 5.246220 8.245881 3.158585 43 H 7.634407 1.078125 9.842201 2.947370 8.498920 44 H 3.144933 8.516582 6.399202 8.556497 1.079301 45 H 9.021300 2.724772 11.386072 2.165491 9.453911 46 H 7.475681 4.060091 8.979704 2.149794 7.150043 47 H 10.771610 5.062072 13.261977 3.409721 10.826282 48 H 9.532718 5.905652 11.281010 3.410311 8.900605 26 27 28 29 30 26 C 0.000000 27 C 2.414720 0.000000 28 C 1.385558 2.789799 0.000000 29 C 2.789828 1.387198 2.427204 0.000000 30 C 2.415144 2.415100 1.404513 1.402827 0.000000 31 C 3.720540 3.721285 2.454644 2.453903 1.427912 32 H 6.812944 6.166804 8.086122 7.548337 8.415397 33 H 5.773398 5.038258 6.884512 6.279163 7.110050 34 H 7.111055 6.579356 8.337632 7.888312 8.689018 35 H 6.307397 4.762691 7.255268 5.955135 7.110764 36 H 7.731546 6.426102 8.801254 7.674838 8.783543 37 H 6.529546 5.563880 7.631487 6.820263 7.765173 38 H 7.017508 5.381094 7.885355 6.465546 7.650889 39 H 8.920294 7.172086 9.826167 8.264194 9.540379 40 H 11.183070 10.320652 12.432799 11.660614 12.659402 41 H 11.305539 9.619417 12.261176 10.719140 12.000835 42 H 9.204924 8.598659 10.329784 9.792246 10.604617 43 H 2.913458 4.325699 4.249045 5.323752 5.298987 44 H 9.655232 8.250718 10.377926 9.080092 10.119140 45 H 1.082560 3.403478 2.127152 3.872258 3.387913 46 H 3.394028 1.081427 3.871215 2.141727 3.395511 47 H 2.144262 3.872506 1.082708 3.408882 2.159667 48 H 3.872678 2.146235 3.409043 1.082851 2.157882 31 32 33 34 35 31 C 0.000000 32 H 9.816604 0.000000 33 H 8.428765 3.258693 0.000000 34 H 10.051165 2.639162 1.771965 0.000000 35 H 8.354010 3.059093 4.295446 4.782972 0.000000 36 H 10.067339 2.489231 4.737496 4.557522 1.773176 37 H 9.075841 2.465534 4.861261 4.902108 1.770959 38 H 8.822295 4.056106 2.616394 3.478143 3.519296 39 H 10.699072 4.333477 4.559873 4.596793 3.579914 40 H 14.023166 4.507171 6.170340 4.677173 6.446949 41 H 13.159150 5.811957 6.624514 6.130072 5.566657 42 H 11.878228 4.964140 3.580756 2.551324 6.894953 43 H 6.631684 5.139022 4.702860 5.420770 5.969187 44 H 11.102772 7.042218 4.769730 5.203981 7.217577 45 H 4.579866 6.838491 5.948445 7.107396 6.771577 46 H 4.592947 5.617224 4.582096 6.103017 3.902844 47 H 2.678735 8.955849 7.755713 9.160273 8.273942 48 H 2.677654 8.080672 6.782884 8.424371 6.164725 36 37 38 39 40 36 H 0.000000 37 H 1.768174 0.000000 38 H 4.031448 4.841902 0.000000 39 H 3.209970 4.743462 2.454951 0.000000 40 H 4.939536 6.142209 6.103740 4.947618 0.000000 41 H 4.543409 6.305325 4.808588 2.485704 4.298686 42 H 6.479260 7.229716 4.539370 5.391033 4.784375 43 H 6.824299 5.586619 6.716778 8.408584 9.356091 44 H 7.394406 8.423700 3.723430 4.798233 7.302532 45 H 8.035649 6.747257 7.521957 9.405255 11.200587 46 H 5.605363 4.952328 4.499042 6.173274 9.591045 47 H 9.782380 8.545272 8.903835 10.874978 13.320720 48 H 7.923855 7.227771 6.567495 8.255092 12.018389 41 42 43 44 45 41 H 0.000000 42 H 6.296127 0.000000 43 H 10.520154 7.628747 0.000000 44 H 5.995063 4.172439 9.316770 0.000000 45 H 11.723087 9.216670 2.247765 10.095939 0.000000 46 H 8.618222 8.084159 4.806853 7.541640 4.299031 47 H 13.303175 11.119653 4.690776 11.282717 2.446151 48 H 10.682822 10.219727 6.344272 9.082177 4.955089 46 47 48 46 H 0.000000 47 H 4.953922 0.000000 48 H 2.469466 4.304795 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): 0.2700884 0.0615930 0.0586532 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.89699 -24.71176 -24.70683 -19.13431 -14.42241 Alpha occ. eigenvalues -- -14.36175 -14.32880 -14.32854 -14.32617 -10.28498 Alpha occ. eigenvalues -- -10.28102 -10.27322 -10.25729 -10.25495 -10.23960 Alpha occ. eigenvalues -- -10.23824 -10.22997 -10.22971 -10.22841 -10.21762 Alpha occ. eigenvalues -- -10.21568 -10.21135 -10.20848 -10.20628 -10.20566 Alpha occ. eigenvalues -- -10.20246 -10.20093 -10.19835 -10.19579 -10.19464 Alpha occ. eigenvalues -- -10.16880 -7.98323 -5.94581 -5.94217 -5.93965 Alpha occ. eigenvalues -- -1.24923 -1.24469 -1.10481 -1.04828 -0.98529 Alpha occ. eigenvalues -- -0.93088 -0.92741 -0.89313 -0.88988 -0.86712 Alpha occ. eigenvalues -- -0.83530 -0.81643 -0.81027 -0.78472 -0.77830 Alpha occ. eigenvalues -- -0.77589 -0.75761 -0.73936 -0.68481 -0.66945 Alpha occ. eigenvalues -- -0.65263 -0.65088 -0.65018 -0.63850 -0.62034 Alpha occ. eigenvalues -- -0.61401 -0.59969 -0.58213 -0.57229 -0.55916 Alpha occ. eigenvalues -- -0.55392 -0.54752 -0.53561 -0.52755 -0.51281 Alpha occ. eigenvalues -- -0.50938 -0.49887 -0.49132 -0.48804 -0.48363 Alpha occ. eigenvalues -- -0.47751 -0.46994 -0.46452 -0.46043 -0.45317 Alpha occ. eigenvalues -- -0.45178 -0.44753 -0.44563 -0.44157 -0.43802 Alpha occ. eigenvalues -- -0.42598 -0.41568 -0.41408 -0.40768 -0.40170 Alpha occ. eigenvalues -- -0.39300 -0.39021 -0.38405 -0.38209 -0.37893 Alpha occ. eigenvalues -- -0.37623 -0.37451 -0.37134 -0.36608 -0.36046 Alpha occ. eigenvalues -- -0.35210 -0.34088 -0.31799 -0.30870 -0.30700 Alpha occ. eigenvalues -- -0.30462 -0.29579 -0.29033 -0.28627 -0.28243 Alpha occ. eigenvalues -- -0.27853 -0.26644 -0.24034 Alpha virt. eigenvalues -- -0.07958 -0.04760 -0.03730 -0.03184 -0.02585 Alpha virt. eigenvalues -- -0.02408 -0.01056 -0.00925 -0.00025 0.00349 Alpha virt. eigenvalues -- 0.00736 0.00771 0.01155 0.01341 0.01426 Alpha virt. eigenvalues -- 0.01690 0.02242 0.02419 0.02559 0.02684 Alpha virt. eigenvalues -- 0.03222 0.03325 0.03995 0.04398 0.04578 Alpha virt. eigenvalues -- 0.04773 0.05028 0.05138 0.05328 0.05958 Alpha virt. eigenvalues -- 0.06388 0.06758 0.06827 0.07378 0.07530 Alpha virt. eigenvalues -- 0.07643 0.07742 0.08216 0.08522 0.08869 Alpha virt. eigenvalues -- 0.09138 0.09342 0.09572 0.09841 0.10448 Alpha virt. eigenvalues -- 0.10546 0.10596 0.10826 0.11142 0.11308 Alpha virt. eigenvalues -- 0.11512 0.11740 0.11875 0.12020 0.12241 Alpha virt. eigenvalues -- 0.12515 0.12587 0.12626 0.12773 0.12871 Alpha virt. eigenvalues -- 0.12992 0.13181 0.13333 0.13661 0.13831 Alpha virt. eigenvalues -- 0.13877 0.14052 0.14371 0.14520 0.14678 Alpha virt. eigenvalues -- 0.14969 0.15228 0.15425 0.15669 0.15833 Alpha virt. eigenvalues -- 0.16069 0.16322 0.16513 0.16702 0.16835 Alpha virt. eigenvalues -- 0.16867 0.17292 0.17435 0.17614 0.17806 Alpha virt. eigenvalues -- 0.18011 0.18170 0.18406 0.18710 0.19069 Alpha virt. eigenvalues -- 0.19225 0.19344 0.19618 0.19766 0.19825 Alpha virt. eigenvalues -- 0.20434 0.20602 0.20818 0.20981 0.21258 Alpha virt. eigenvalues -- 0.21512 0.21600 0.22245 0.22506 0.22636 Alpha virt. eigenvalues -- 0.22777 0.22944 0.23158 0.23336 0.23695 Alpha virt. eigenvalues -- 0.23960 0.24063 0.24183 0.24511 0.24607 Alpha virt. eigenvalues -- 0.24757 0.25188 0.25625 0.25777 0.25841 Alpha virt. eigenvalues -- 0.26073 0.26305 0.26409 0.26443 0.26898 Alpha virt. eigenvalues -- 0.27083 0.27212 0.27530 0.27755 0.27971 Alpha virt. eigenvalues -- 0.28097 0.28273 0.28473 0.28841 0.29175 Alpha virt. eigenvalues -- 0.29378 0.29662 0.29759 0.30233 0.30458 Alpha virt. eigenvalues -- 0.30718 0.30874 0.31121 0.31389 0.31542 Alpha virt. eigenvalues -- 0.31956 0.32223 0.32592 0.32815 0.33099 Alpha virt. eigenvalues -- 0.33251 0.33601 0.33875 0.34460 0.34526 Alpha virt. eigenvalues -- 0.34914 0.35017 0.35337 0.36007 0.36126 Alpha virt. eigenvalues -- 0.36473 0.36643 0.36790 0.36910 0.37433 Alpha virt. eigenvalues -- 0.38159 0.38241 0.38780 0.39154 0.39499 Alpha virt. eigenvalues -- 0.40120 0.40262 0.40685 0.40926 0.41485 Alpha virt. eigenvalues -- 0.41593 0.41893 0.42190 0.42977 0.43255 Alpha virt. eigenvalues -- 0.43684 0.43857 0.44410 0.44435 0.44946 Alpha virt. eigenvalues -- 0.45122 0.45770 0.46712 0.46939 0.47380 Alpha virt. eigenvalues -- 0.47731 0.48033 0.48401 0.49975 0.50032 Alpha virt. eigenvalues -- 0.50593 0.51071 0.51771 0.52769 0.53781 Alpha virt. eigenvalues -- 0.54121 0.54608 0.55358 0.55715 0.56127 Alpha virt. eigenvalues -- 0.56722 0.57095 0.57523 0.58028 0.58387 Alpha virt. eigenvalues -- 0.58689 0.59202 0.59733 0.59935 0.60232 Alpha virt. eigenvalues -- 0.60665 0.61135 0.61755 0.62064 0.62572 Alpha virt. eigenvalues -- 0.63202 0.63283 0.63698 0.63867 0.64154 Alpha virt. eigenvalues -- 0.64538 0.64651 0.65588 0.65707 0.66091 Alpha virt. eigenvalues -- 0.66489 0.67331 0.67985 0.68252 0.68895 Alpha virt. eigenvalues -- 0.69099 0.69362 0.69878 0.70425 0.70454 Alpha virt. eigenvalues -- 0.70955 0.71377 0.71961 0.72380 0.72700 Alpha virt. eigenvalues -- 0.72987 0.73265 0.74134 0.74325 0.75208 Alpha virt. eigenvalues -- 0.75535 0.75925 0.76442 0.76633 0.77315 Alpha virt. eigenvalues -- 0.77537 0.77697 0.78376 0.78697 0.78930 Alpha virt. eigenvalues -- 0.79465 0.80197 0.80593 0.80837 0.81687 Alpha virt. eigenvalues -- 0.82494 0.82631 0.83093 0.83712 0.84644 Alpha virt. eigenvalues -- 0.84717 0.86546 0.86611 0.87382 0.87606 Alpha virt. eigenvalues -- 0.88018 0.88285 0.88610 0.89427 0.89480 Alpha virt. eigenvalues -- 0.89793 0.90185 0.90247 0.90994 0.91512 Alpha virt. eigenvalues -- 0.91918 0.92005 0.92795 0.93353 0.93754 Alpha virt. eigenvalues -- 0.94351 0.94631 0.95234 0.95701 0.95925 Alpha virt. 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2.72496 Alpha virt. eigenvalues -- 2.72794 2.73675 2.74378 2.75014 2.75878 Alpha virt. eigenvalues -- 2.76484 2.76854 2.77953 2.78986 2.79500 Alpha virt. eigenvalues -- 2.79931 2.80493 2.81237 2.81756 2.82405 Alpha virt. eigenvalues -- 2.82657 2.84104 2.84586 2.85076 2.86151 Alpha virt. eigenvalues -- 2.86471 2.87261 2.88760 2.89832 2.90479 Alpha virt. eigenvalues -- 2.91207 2.91575 2.92609 2.93267 2.95318 Alpha virt. eigenvalues -- 2.95462 2.96098 2.97532 2.97873 2.98228 Alpha virt. eigenvalues -- 2.98943 3.01369 3.02732 3.03917 3.05493 Alpha virt. eigenvalues -- 3.06164 3.07651 3.08369 3.09085 3.10163 Alpha virt. eigenvalues -- 3.11791 3.13072 3.13941 3.14571 3.15520 Alpha virt. eigenvalues -- 3.17247 3.18875 3.19640 3.20324 3.20670 Alpha virt. eigenvalues -- 3.22890 3.25769 3.26314 3.27418 3.29953 Alpha virt. eigenvalues -- 3.33597 3.35464 3.37061 3.39544 3.42969 Alpha virt. eigenvalues -- 3.43444 3.47472 3.50267 3.51970 3.53788 Alpha virt. eigenvalues -- 3.54620 3.55940 3.57254 3.58096 3.61429 Alpha virt. eigenvalues -- 3.63726 3.67475 3.68799 3.71322 3.74334 Alpha virt. eigenvalues -- 3.77307 3.78170 3.78933 3.81441 3.82149 Alpha virt. eigenvalues -- 3.82856 3.84492 3.84676 3.89112 3.90999 Alpha virt. eigenvalues -- 3.91897 3.92593 3.93861 3.95408 3.96632 Alpha virt. eigenvalues -- 3.97193 3.99250 4.00342 4.01653 4.03219 Alpha virt. eigenvalues -- 4.04967 4.06159 4.07931 4.10240 4.11139 Alpha virt. eigenvalues -- 4.12471 4.15691 4.16652 4.19495 4.20626 Alpha virt. eigenvalues -- 4.23834 4.27982 4.33614 4.47100 4.47864 Alpha virt. eigenvalues -- 4.58886 4.60808 4.66237 4.80356 4.81433 Alpha virt. eigenvalues -- 4.82556 4.85714 4.87826 5.07455 5.09567 Alpha virt. eigenvalues -- 5.23638 5.42913 5.49854 5.71440 6.32249 Alpha virt. eigenvalues -- 6.39103 6.43144 6.51973 6.70636 6.80226 Alpha virt. eigenvalues -- 8.06974 17.31452 17.52235 17.54794 23.55678 Alpha virt. eigenvalues -- 23.58841 23.75848 23.77318 23.86080 23.86592 Alpha virt. eigenvalues -- 23.89021 23.90037 23.92465 23.93076 23.93925 Alpha virt. eigenvalues -- 23.94166 23.97485 24.00768 24.01078 24.06004 Alpha virt. eigenvalues -- 24.08513 24.08593 24.09668 24.16217 24.16997 Alpha virt. eigenvalues -- 24.45135 35.48011 35.52666 35.66078 35.67700 Alpha virt. eigenvalues -- 35.88088 50.00676 66.78776 66.82819 189.25915 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 19.798053 -0.005769 0.000016 0.000592 -0.056731 0.506646 2 F -0.005769 8.991690 -0.000829 -0.000180 0.013583 -0.000631 3 F 0.000016 -0.000829 9.167201 -0.000002 -0.000021 0.000000 4 O 0.000592 -0.000180 -0.000002 7.864800 0.033851 0.006807 5 N -0.056731 0.013583 -0.000021 0.033851 7.852214 -0.020055 6 N 0.506646 -0.000631 0.000000 0.006807 -0.020055 7.114399 7 N -0.013651 -0.003412 -0.000072 0.056460 0.232598 -0.006495 8 N -0.000138 0.000085 0.000029 -0.000647 0.034360 -0.000487 9 N 0.000031 -0.000000 0.000000 -0.000000 -0.000000 -0.000009 10 C -0.528252 -0.080946 0.002609 0.672837 -0.662106 -0.192922 11 C 0.223282 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-1.816490 9.654781 -0.236522 -0.609772 -0.358894 28 C 0.000087 0.878068 -0.236522 10.679792 -2.575666 -0.108565 29 C -0.000729 -1.011175 -0.609772 -2.575666 12.954898 0.679940 30 C -0.000042 -0.010682 -0.358894 -0.108565 0.679940 14.635742 31 C 0.000008 -0.871421 -0.389025 0.834272 -0.570867 -11.752972 32 H -0.001910 0.028679 -0.042336 0.001847 -0.010654 -0.002508 33 H -0.006148 0.008387 -0.030045 0.003092 -0.013374 0.001164 34 H -0.011898 -0.003606 -0.003105 -0.000235 -0.000789 0.000072 35 H -0.000045 0.006813 -0.006851 0.001403 -0.015352 0.000154 36 H 0.000971 0.000080 0.001572 -0.000190 0.000508 -0.000148 37 H -0.000133 -0.003192 0.011254 -0.000406 0.005132 0.000979 38 H -0.011149 -0.002383 0.003702 -0.000375 0.000926 0.001152 39 H 0.002539 -0.000031 0.001105 -0.000051 0.000932 -0.000017 40 H 0.000043 -0.000027 0.000058 -0.000001 0.000011 0.000000 41 H -0.002215 -0.000003 -0.000003 -0.000000 -0.000002 0.000001 42 H 0.026643 -0.000003 0.000098 -0.000018 0.000017 -0.000019 43 H 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-0.008323 0.747601 -0.101243 0.012926 0.054017 -0.291121 12 C -0.001447 0.181706 0.023103 0.287993 0.005883 -0.116035 13 C 0.000300 -0.614974 0.018960 0.070027 -0.056819 0.195141 14 C -0.000655 -0.274627 -0.037063 0.007624 0.369541 0.509183 15 C 0.064928 0.283856 -0.026363 0.179059 -0.026444 -0.152651 16 C -0.000107 0.026569 0.032982 0.049040 0.003671 0.059258 17 C 0.000225 -0.062964 0.090791 -0.078625 0.014299 0.065439 18 C 0.297040 0.280386 -0.070279 -0.101107 0.032028 0.010537 19 C -0.000000 0.398157 -0.017962 -0.036938 -0.005402 -0.043445 20 C 0.000012 0.035537 0.008570 -0.001195 0.003219 -0.054858 21 C -0.000029 -0.001986 -0.025509 0.007506 -0.000181 -0.001886 22 C -0.043676 -0.004331 0.045407 0.049143 -0.003226 -0.001431 23 C -0.000000 -0.006814 0.013281 -0.001850 0.001302 0.045389 24 C -2.288657 0.028401 0.018568 0.000010 0.013766 -0.001407 25 C 0.000008 -0.001910 -0.006148 -0.011898 -0.000045 0.000971 26 C -0.871421 0.028679 0.008387 -0.003606 0.006813 0.000080 27 C -0.389025 -0.042336 -0.030045 -0.003105 -0.006851 0.001572 28 C 0.834272 0.001847 0.003092 -0.000235 0.001403 -0.000190 29 C -0.570867 -0.010654 -0.013374 -0.000789 -0.015352 0.000508 30 C -11.752972 -0.002508 0.001164 0.000072 0.000154 -0.000148 31 C 23.485098 -0.000358 0.000075 0.000053 -0.000600 -0.000041 32 H -0.000358 0.758434 -0.010359 -0.012743 0.008193 -0.030773 33 H 0.000075 -0.010359 0.612918 -0.043474 -0.000313 0.005132 34 H 0.000053 -0.012743 -0.043474 0.554519 -0.000657 -0.001508 35 H -0.000600 0.008193 -0.000313 -0.000657 0.490144 -0.033122 36 H -0.000041 -0.030773 0.005132 -0.001508 -0.033122 0.587658 37 H 0.000264 -0.011956 -0.002661 0.001293 -0.026644 -0.040764 38 H 0.000094 -0.008153 0.000421 0.005391 0.003838 -0.003707 39 H -0.000001 -0.000496 0.002695 -0.002733 -0.003976 0.002110 40 H 0.000000 -0.003031 -0.000067 -0.000273 -0.000030 -0.000954 41 H 0.000000 0.001799 -0.000433 0.001139 0.000494 -0.003163 42 H -0.000003 0.002037 -0.002053 -0.017276 0.000031 -0.000357 43 H -0.000502 0.000087 -0.001812 0.002548 -0.000249 0.000202 44 H 0.000001 -0.000198 -0.000358 0.000405 -0.000018 0.000046 45 H 0.050147 0.000235 -0.000961 -0.000317 0.000186 -0.000054 46 H 0.064381 -0.001794 -0.004901 -0.000298 -0.004671 -0.000602 47 H -0.129312 0.000021 0.000035 0.000011 -0.000039 0.000002 48 H -0.125454 0.000111 -0.000018 0.000008 0.000455 0.000054 37 38 39 40 41 42 1 S 0.016678 0.000488 -0.000200 0.001143 -0.000161 0.004335 2 F -0.000663 -0.000186 0.000966 -0.014541 0.000564 -0.000092 3 F 0.000002 -0.000095 0.000869 -0.017716 -0.023032 -0.000096 4 O -0.002264 0.196888 0.022234 -0.000105 -0.000319 0.000274 5 N -0.001299 -0.038681 0.003068 -0.001163 -0.002588 -0.108284 6 N -0.006729 -0.010433 0.002719 -0.000116 -0.000051 0.000176 7 N -0.002471 0.018309 -0.015615 -0.001716 -0.000576 -0.000415 8 N 0.000017 0.005662 -0.000634 0.000231 0.000140 -0.055643 9 N -0.000001 0.000000 0.000000 -0.000000 -0.000000 0.000000 10 C -0.169637 0.095941 -0.061637 0.024357 0.045260 -0.019687 11 C 0.016919 -0.052747 0.054452 -0.000387 0.007881 0.004816 12 C 0.021690 -0.108130 -0.003675 0.006882 0.024993 0.050736 13 C -0.038095 0.070084 -0.107438 0.053942 0.002466 -0.019098 14 C 0.429879 0.022818 0.001116 0.006474 0.000109 -0.000787 15 C 0.126622 0.053809 0.020191 -0.009229 0.005029 -0.001139 16 C -0.000187 0.012887 0.049683 -0.276774 -0.011788 0.014318 17 C -0.024636 0.013196 0.350104 0.046894 0.003399 -0.005304 18 C -0.021883 -0.044186 0.005818 -0.000839 -0.000213 0.003746 19 C 0.015102 -0.023872 0.105794 0.771893 -0.084060 0.007043 20 C 0.002205 0.039175 -0.141794 -0.045732 0.552087 -0.001173 21 C 0.000745 0.001006 0.008715 -0.001090 -0.000123 0.440296 22 C -0.012534 0.007028 -0.001211 -0.000364 0.000089 -0.001831 23 C -0.005321 0.013530 0.023259 -0.293114 -0.229181 0.005257 24 C -0.004753 -0.009052 -0.000993 -0.000031 0.000009 -0.000251 25 C -0.000133 -0.011149 0.002539 0.000043 -0.002215 0.026643 26 C -0.003192 -0.002383 -0.000031 -0.000027 -0.000003 -0.000003 27 C 0.011254 0.003702 0.001105 0.000058 -0.000003 0.000098 28 C -0.000406 -0.000375 -0.000051 -0.000001 -0.000000 -0.000018 29 C 0.005132 0.000926 0.000932 0.000011 -0.000002 0.000017 30 C 0.000979 0.001152 -0.000017 0.000000 0.000001 -0.000019 31 C 0.000264 0.000094 -0.000001 0.000000 0.000000 -0.000003 32 H -0.011956 -0.008153 -0.000496 -0.003031 0.001799 0.002037 33 H -0.002661 0.000421 0.002695 -0.000067 -0.000433 -0.002053 34 H 0.001293 0.005391 -0.002733 -0.000273 0.001139 -0.017276 35 H -0.026644 0.003838 -0.003976 -0.000030 0.000494 0.000031 36 H -0.040764 -0.003707 0.002110 -0.000954 -0.003163 -0.000357 37 H 0.552609 -0.001150 0.001293 0.000229 0.000153 -0.000039 38 H -0.001150 0.428485 -0.009222 0.000000 0.000770 0.000563 39 H 0.001293 -0.009222 0.490100 0.002224 -0.018609 0.000644 40 H 0.000229 0.000000 0.002224 0.487138 -0.001913 -0.000357 41 H 0.000153 0.000770 -0.018609 -0.001913 0.486157 -0.000311 42 H -0.000039 0.000563 0.000644 -0.000357 -0.000311 0.468179 43 H -0.000963 0.000001 -0.000025 -0.000012 0.000001 -0.000044 44 H 0.000018 -0.001080 0.000067 0.000011 -0.000100 0.000244 45 H 0.000216 0.000037 0.000008 0.000000 -0.000000 0.000008 46 H 0.002116 -0.004470 0.000484 -0.000001 -0.000031 0.000032 47 H -0.000020 -0.000019 0.000000 0.000000 0.000000 -0.000000 48 H -0.000117 0.000132 -0.000007 0.000000 0.000000 0.000000 43 44 45 46 47 48 1 S -0.133910 -0.000029 0.042794 0.016054 -0.002216 -0.000880 2 F -0.000037 0.000029 0.000000 -0.000023 0.000000 0.000000 3 F -0.000000 0.000002 -0.000000 0.000000 0.000000 -0.000000 4 O -0.000267 -0.000983 0.000042 0.001839 -0.000002 -0.000120 5 N -0.000926 0.000364 -0.000104 -0.001100 0.000003 -0.000038 6 N -0.009325 0.000097 0.002559 0.039247 -0.000132 -0.001562 7 N 0.000109 -0.064253 0.000048 -0.001341 -0.000003 0.000016 8 N 0.000008 -0.066281 -0.000003 -0.000022 0.000000 -0.000000 9 N 0.000026 -0.000000 -0.000719 -0.001088 0.001856 0.002864 10 C 0.003199 0.019589 0.004278 0.010749 -0.000172 0.000156 11 C -0.020704 0.001705 0.000788 -0.009865 0.000041 0.001277 12 C -0.001677 -0.012243 -0.001363 0.001226 0.000083 -0.000385 13 C 0.004739 0.001192 0.000042 -0.006698 0.000002 0.000135 14 C 0.003045 0.000545 -0.000518 -0.000804 0.000031 0.000826 15 C 0.154858 -0.000312 -0.045845 -0.008290 0.003115 -0.003229 16 C 0.000069 -0.002357 0.000023 -0.006134 -0.000000 0.000101 17 C -0.001832 -0.003700 0.000133 0.006077 -0.000005 -0.000261 18 C -0.181581 0.000320 0.009655 -0.038348 -0.007809 0.001625 19 C -0.000617 0.000316 0.000014 -0.000048 0.000001 0.000006 20 C -0.000154 -0.002393 -0.000007 0.001448 -0.000000 -0.000055 21 C -0.000716 0.025768 0.000029 0.000093 -0.000000 -0.000000 22 C 0.573476 -0.000025 -0.070711 0.006840 0.022449 0.001446 23 C 0.000067 -0.000119 -0.000002 -0.000068 -0.000000 -0.000001 24 C -0.031456 0.000152 -0.031004 -0.211382 0.052642 0.088176 25 C 0.000047 0.436211 0.000006 0.000112 0.000000 0.000003 26 C -0.002420 0.000018 0.391903 -0.033590 -0.007866 0.029539 27 C -0.065562 -0.000098 0.011524 0.424732 0.012103 0.018025 28 C -0.027628 0.000008 0.094547 -0.042183 0.238205 0.058722 29 C -0.009205 -0.000093 -0.044205 0.220667 0.079323 0.217222 30 C -0.004323 -0.000006 -0.031596 -0.059534 0.026814 -0.001420 31 C -0.000502 0.000001 0.050147 0.064381 -0.129312 -0.125454 32 H 0.000087 -0.000198 0.000235 -0.001794 0.000021 0.000111 33 H -0.001812 -0.000358 -0.000961 -0.004901 0.000035 -0.000018 34 H 0.002548 0.000405 -0.000317 -0.000298 0.000011 0.000008 35 H -0.000249 -0.000018 0.000186 -0.004671 -0.000039 0.000455 36 H 0.000202 0.000046 -0.000054 -0.000602 0.000002 0.000054 37 H -0.000963 0.000018 0.000216 0.002116 -0.000020 -0.000117 38 H 0.000001 -0.001080 0.000037 -0.004470 -0.000019 0.000132 39 H -0.000025 0.000067 0.000008 0.000484 0.000000 -0.000007 40 H -0.000012 0.000011 0.000000 -0.000001 0.000000 0.000000 41 H 0.000001 -0.000100 -0.000000 -0.000031 0.000000 0.000000 42 H -0.000044 0.000244 0.000008 0.000032 -0.000000 0.000000 43 H 0.423726 -0.000000 -0.023112 0.000865 0.004839 -0.000198 44 H -0.000000 0.462252 -0.000000 0.000010 0.000000 0.000001 45 H -0.023112 -0.000000 0.571781 -0.006657 -0.033494 0.003663 46 H 0.000865 0.000010 -0.006657 0.536312 0.003812 -0.031683 47 H 0.004839 0.000000 -0.033494 0.003812 0.498123 -0.004196 48 H -0.000198 0.000001 0.003663 -0.031683 -0.004196 0.501427 Mulliken charges: 1 1 S -0.134240 2 F -0.119063 3 F -0.181765 4 O -0.190499 5 N 0.188962 6 N 0.310377 7 N -0.168815 8 N -0.218607 9 N -0.254056 10 C 1.029479 11 C 0.029236 12 C -1.163446 13 C 0.820559 14 C -0.898905 15 C 0.308860 16 C -1.325375 17 C 0.030641 18 C -0.158105 19 C 0.299643 20 C -0.182967 21 C -0.010047 22 C -0.111062 23 C -0.813902 24 C 1.096817 25 C -0.090020 26 C -0.511228 27 C -0.232899 28 C -0.735808 29 C -0.746077 30 C 2.057384 31 C -1.830497 32 H 0.259730 33 H 0.327527 34 H 0.258391 35 H 0.189013 36 H 0.147992 37 H 0.173100 38 H 0.332757 39 H 0.215178 40 H 0.268054 41 H 0.246335 42 H 0.204791 43 H 0.347341 44 H 0.205276 45 H 0.106005 46 H 0.138531 47 H 0.241774 48 H 0.243633 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.134240 2 F -0.119063 3 F -0.181765 4 O 0.142258 5 N 0.188962 6 N 0.310377 7 N -0.168815 8 N -0.218607 9 N -0.254056 10 C 1.029479 11 C 0.288965 12 C -0.577528 13 C 0.820559 14 C -0.388801 15 C 0.308860 16 C -1.325375 17 C 0.245819 18 C -0.158105 19 C 0.567697 20 C 0.063368 21 C 0.194745 22 C 0.236280 23 C -0.813902 24 C 1.096817 25 C 0.115255 26 C -0.405223 27 C -0.094368 28 C -0.494034 29 C -0.502444 30 C 2.057384 31 C -1.830497 Electronic spatial extent (au): = 17701.2911 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.4102 Y= -3.7599 Z= 5.8391 Tot= 8.8035 Quadrupole moment (field-independent basis, Debye-Ang): XX= -270.3156 YY= -196.9674 ZZ= -170.7593 XY= -5.6558 XZ= 27.7557 YZ= -6.8632 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.6348 YY= 15.7133 ZZ= 41.9215 XY= -5.6558 XZ= 27.7557 YZ= -6.8632 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -654.8906 YYY= -2.8950 ZZZ= -34.2783 XYY= 20.4676 XXY= -144.9174 XXZ= 250.8695 XZZ= -25.3660 YZZ= 14.3221 YYZ= -39.2910 XYZ= 29.3893 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -28076.6272 YYYY= -3246.9224 ZZZZ= -1987.0212 XXXY= -848.2610 XXXZ= 1756.4010 YYYX= 404.9294 YYYZ= -20.6234 ZZZX= 55.3603 ZZZY= 119.4416 XXYY= -4147.9368 XXZZ= -3567.2252 YYZZ= -863.7835 XXYZ= 53.7508 YYXZ= 74.1596 ZZXY= -54.6966 N-N= 3.072892591408D+03 E-N=-1.035358522523D+04 KE= 1.789676497895D+03 1\1\GINC-JACOL-X399-AORUS-GAMING-7\FOpt\RB3LYP\6-311++G(d,p)\C22H17F2N 5O1S1\JACOL\22-Jun-2023\0\\# b3lyp/6-311++g(d,p) nosymm opt freq scrf( cpcm, solvent=dmso)\\gaussian input\\0,1\S,0.7507833045,-1.7089793304, 2.5514459327\F,-3.579776444,-1.1506671855,1.748960285\F,-7.0619971329, -1.2008375307,-1.39548816\O,-0.9213248837,0.2999467574,-1.3061676403\N ,-2.1409052303,2.0808472614,0.7095932604\N,1.5616854558,-1.0117757693, 0.2162977714\N,-1.8263382286,2.8068280508,-0.3981209874\N,-3.449855671 5,3.8390730542,0.7765244603\N,8.7157435621,0.9157380836,-1.6143075811\ C,-1.5894104568,-0.2024155925,-0.1592942014\C,-0.8883246535,-1.5540982 879,0.2329198922\C,-1.4521008759,0.8261474625,0.9972775763\C,-3.075555 1482,-0.470866323,-0.4800184753\C,-0.8129969001,-2.5237308974,-0.96001 8965\C,0.4833976162,-1.3701893205,0.8427679982\C,-3.9925753723,-0.9289 133271,0.4671705952\C,-3.5782524635,-0.2721214157,-1.7705728181\C,2.66 83699521,-0.967692024,1.045033006\C,-5.3272798488,-1.1816428479,0.1963 03522\C,-4.9112826739,-0.5107934349,-2.0971367142\C,-3.1099686853,2.71 51666218,1.3936141933\C,2.4140306388,-1.3146406197,2.3487290296\C,-5.7 589251266,-0.9618763703,-1.1007603288\C,3.9731463549,-0.5691540207,0.4 871079903\C,-2.640741303,3.8471009108,-0.3142955985\C,5.1421599723,-0. 5832036966,1.2676988943\C,4.0687536541,-0.1620142583,-0.8539211758\C,6 .36263081,-0.2028131207,0.733353852\C,5.2852546004,0.2202741838,-1.400 088087\C,6.4434592465,0.2031958917,-0.6087642888\C,7.6986558387,0.5965 332063,-1.1643710919\H,-1.514451549,-2.0097263497,1.0016803799\H,-0.39 48866438,1.0472276212,1.1455024681\H,-1.8644349959,0.4375291695,1.9256 016909\H,-0.1798841056,-2.119451439,-1.7487632495\H,-1.8074730325,-2.7 115086126,-1.3685326727\H,-0.394023827,-3.4773178542,-0.6322340679\H,- 1.096581033,1.2567657798,-1.3663169168\H,-2.8988272984,0.0713825888,-2 .5383068569\H,-5.9963850936,-1.5345081366,0.9695661954\H,-5.282498865, -0.3526699426,-3.1013459625\H,-3.5249461102,2.3351513284,2.3141729883\ H,3.0917187415,-1.3604499963,3.1859832\H,-2.6455150068,4.6287130448,-1 .058574454\H,5.1062705994,-0.897336959,2.3030582679\H,3.1764092459,-0. 1479613634,-1.4646653903\H,7.2539207007,-0.2200142357,1.3478158821\H,5 .342729366,0.5325652456,-2.4353356473\\Version=ES64L-G16RevA.03\HF=-17 95.8255668\RMSD=5.592e-09\RMSF=2.302e-05\Dipole=-2.1285275,-1.4792563, 2.2972808\Quadrupole=-42.8500669,11.6824643,31.1676026,-4.2049598,20.6 356711,-5.1026394\PG=C01 [X(C22H17F2N5O1S1)]\\@ "I COULD HAVE DONE IT IN A MUCH MORE COMPLICATED WAY" SAID THE RED QUEEN, IMMENSELY PROUD. -- LEWIS CARROLL Job cpu time: 1 days 3 hours 9 minutes 46.0 seconds. Elapsed time: 0 days 6 hours 47 minutes 50.8 seconds. File lengths (MBytes): RWF= 558 Int= 0 D2E= 0 Chk= 52 Scr= 1 Normal termination of Gaussian 16 at Thu Jun 22 10:23:47 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-127815.chk" -------------- gaussian input -------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). S,0,0.7507833045,-1.7089793304,2.5514459327 F,0,-3.579776444,-1.1506671855,1.748960285 F,0,-7.0619971329,-1.2008375307,-1.39548816 O,0,-0.9213248837,0.2999467574,-1.3061676403 N,0,-2.1409052303,2.0808472614,0.7095932604 N,0,1.5616854558,-1.0117757693,0.2162977714 N,0,-1.8263382286,2.8068280508,-0.3981209874 N,0,-3.4498556715,3.8390730542,0.7765244603 N,0,8.7157435621,0.9157380836,-1.6143075811 C,0,-1.5894104568,-0.2024155925,-0.1592942014 C,0,-0.8883246535,-1.5540982879,0.2329198922 C,0,-1.4521008759,0.8261474625,0.9972775763 C,0,-3.0755551482,-0.470866323,-0.4800184753 C,0,-0.8129969001,-2.5237308974,-0.960018965 C,0,0.4833976162,-1.3701893205,0.8427679982 C,0,-3.9925753723,-0.9289133271,0.4671705952 C,0,-3.5782524635,-0.2721214157,-1.7705728181 C,0,2.6683699521,-0.967692024,1.045033006 C,0,-5.3272798488,-1.1816428479,0.196303522 C,0,-4.9112826739,-0.5107934349,-2.0971367142 C,0,-3.1099686853,2.7151666218,1.3936141933 C,0,2.4140306388,-1.3146406197,2.3487290296 C,0,-5.7589251266,-0.9618763703,-1.1007603288 C,0,3.9731463549,-0.5691540207,0.4871079903 C,0,-2.640741303,3.8471009108,-0.3142955985 C,0,5.1421599723,-0.5832036966,1.2676988943 C,0,4.0687536541,-0.1620142583,-0.8539211758 C,0,6.36263081,-0.2028131207,0.733353852 C,0,5.2852546004,0.2202741838,-1.400088087 C,0,6.4434592465,0.2031958917,-0.6087642888 C,0,7.6986558387,0.5965332063,-1.1643710919 H,0,-1.514451549,-2.0097263497,1.0016803799 H,0,-0.3948866438,1.0472276212,1.1455024681 H,0,-1.8644349959,0.4375291695,1.9256016909 H,0,-0.1798841056,-2.119451439,-1.7487632495 H,0,-1.8074730325,-2.7115086126,-1.3685326727 H,0,-0.394023827,-3.4773178542,-0.6322340679 H,0,-1.096581033,1.2567657798,-1.3663169168 H,0,-2.8988272984,0.0713825888,-2.5383068569 H,0,-5.9963850936,-1.5345081366,0.9695661954 H,0,-5.282498865,-0.3526699426,-3.1013459625 H,0,-3.5249461102,2.3351513284,2.3141729883 H,0,3.0917187415,-1.3604499963,3.1859832 H,0,-2.6455150068,4.6287130448,-1.058574454 H,0,5.1062705994,-0.897336959,2.3030582679 H,0,3.1764092459,-0.1479613634,-1.4646653903 H,0,7.2539207007,-0.2200142357,1.3478158821 H,0,5.342729366,0.5325652456,-2.4353356473 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,15) 1.7623 calculate D2E/DX2 analytically ! ! R2 R(1,22) 1.7213 calculate D2E/DX2 analytically ! ! R3 R(2,16) 1.3648 calculate D2E/DX2 analytically ! ! R4 R(3,23) 1.3572 calculate D2E/DX2 analytically ! ! R5 R(4,10) 1.4192 calculate D2E/DX2 analytically ! ! R6 R(4,38) 0.9746 calculate D2E/DX2 analytically ! ! R7 R(5,7) 1.3613 calculate D2E/DX2 analytically ! ! R8 R(5,12) 1.46 calculate D2E/DX2 analytically ! ! R9 R(5,21) 1.3451 calculate D2E/DX2 analytically ! ! R10 R(6,15) 1.2975 calculate D2E/DX2 analytically ! ! R11 R(6,18) 1.3833 calculate D2E/DX2 analytically ! ! R12 R(7,25) 1.3238 calculate D2E/DX2 analytically ! ! R13 R(8,21) 1.3265 calculate D2E/DX2 analytically ! ! R14 R(8,25) 1.3582 calculate D2E/DX2 analytically ! ! R15 R(9,31) 1.1571 calculate D2E/DX2 analytically ! ! R16 R(10,11) 1.5724 calculate D2E/DX2 analytically ! ! R17 R(10,12) 1.5539 calculate D2E/DX2 analytically ! ! R18 R(10,13) 1.5439 calculate D2E/DX2 analytically ! ! R19 R(11,14) 1.5391 calculate D2E/DX2 analytically ! ! R20 R(11,15) 1.5124 calculate D2E/DX2 analytically ! ! R21 R(11,32) 1.0912 calculate D2E/DX2 analytically ! ! R22 R(12,33) 1.0902 calculate D2E/DX2 analytically ! ! R23 R(12,34) 1.0876 calculate D2E/DX2 analytically ! ! R24 R(13,16) 1.3957 calculate D2E/DX2 analytically ! ! R25 R(13,17) 1.3992 calculate D2E/DX2 analytically ! ! R26 R(14,35) 1.0892 calculate D2E/DX2 analytically ! ! R27 R(14,36) 1.0914 calculate D2E/DX2 analytically ! ! R28 R(14,37) 1.0919 calculate D2E/DX2 analytically ! ! R29 R(16,19) 1.3852 calculate D2E/DX2 analytically ! ! R30 R(17,20) 1.393 calculate D2E/DX2 analytically ! ! R31 R(17,39) 1.0812 calculate D2E/DX2 analytically ! ! R32 R(18,22) 1.3728 calculate D2E/DX2 analytically ! ! R33 R(18,24) 1.474 calculate D2E/DX2 analytically ! ! R34 R(19,23) 1.3846 calculate D2E/DX2 analytically ! ! R35 R(19,40) 1.0817 calculate D2E/DX2 analytically ! ! R36 R(20,23) 1.3837 calculate D2E/DX2 analytically ! ! R37 R(20,41) 1.0822 calculate D2E/DX2 analytically ! ! R38 R(21,42) 1.0789 calculate D2E/DX2 analytically ! ! R39 R(22,43) 1.0781 calculate D2E/DX2 analytically ! ! R40 R(24,26) 1.4057 calculate D2E/DX2 analytically ! ! R41 R(24,27) 1.4047 calculate D2E/DX2 analytically ! ! R42 R(25,44) 1.0793 calculate D2E/DX2 analytically ! ! R43 R(26,28) 1.3856 calculate D2E/DX2 analytically ! ! R44 R(26,45) 1.0826 calculate D2E/DX2 analytically ! ! R45 R(27,29) 1.3872 calculate D2E/DX2 analytically ! ! R46 R(27,46) 1.0814 calculate D2E/DX2 analytically ! ! R47 R(28,30) 1.4045 calculate D2E/DX2 analytically ! ! R48 R(28,47) 1.0827 calculate D2E/DX2 analytically ! ! R49 R(29,30) 1.4028 calculate D2E/DX2 analytically ! ! R50 R(29,48) 1.0829 calculate D2E/DX2 analytically ! ! R51 R(30,31) 1.4279 calculate D2E/DX2 analytically ! ! A1 A(15,1,22) 89.3343 calculate D2E/DX2 analytically ! ! A2 A(10,4,38) 108.225 calculate D2E/DX2 analytically ! ! A3 A(7,5,12) 120.6409 calculate D2E/DX2 analytically ! ! A4 A(7,5,21) 109.1954 calculate D2E/DX2 analytically ! ! A5 A(12,5,21) 130.1632 calculate D2E/DX2 analytically ! ! A6 A(15,6,18) 112.6062 calculate D2E/DX2 analytically ! ! A7 A(5,7,25) 103.0264 calculate D2E/DX2 analytically ! ! A8 A(21,8,25) 103.0616 calculate D2E/DX2 analytically ! ! A9 A(4,10,11) 107.2162 calculate D2E/DX2 analytically ! ! A10 A(4,10,12) 109.0017 calculate D2E/DX2 analytically ! ! A11 A(4,10,13) 110.2933 calculate D2E/DX2 analytically ! ! A12 A(11,10,12) 110.1188 calculate D2E/DX2 analytically ! ! A13 A(11,10,13) 109.3625 calculate D2E/DX2 analytically ! ! A14 A(12,10,13) 110.7805 calculate D2E/DX2 analytically ! ! A15 A(10,11,14) 111.7185 calculate D2E/DX2 analytically ! ! A16 A(10,11,15) 113.6062 calculate D2E/DX2 analytically ! ! A17 A(10,11,32) 106.1911 calculate D2E/DX2 analytically ! ! A18 A(14,11,15) 110.1664 calculate D2E/DX2 analytically ! ! A19 A(14,11,32) 108.1248 calculate D2E/DX2 analytically ! ! A20 A(15,11,32) 106.6861 calculate D2E/DX2 analytically ! ! A21 A(5,12,10) 112.3658 calculate D2E/DX2 analytically ! ! A22 A(5,12,33) 108.0612 calculate D2E/DX2 analytically ! ! A23 A(5,12,34) 107.2421 calculate D2E/DX2 analytically ! ! A24 A(10,12,33) 108.731 calculate D2E/DX2 analytically ! ! A25 A(10,12,34) 111.4262 calculate D2E/DX2 analytically ! ! A26 A(33,12,34) 108.909 calculate D2E/DX2 analytically ! ! A27 A(10,13,16) 123.2681 calculate D2E/DX2 analytically ! ! A28 A(10,13,17) 120.8474 calculate D2E/DX2 analytically ! ! A29 A(16,13,17) 115.8823 calculate D2E/DX2 analytically ! ! A30 A(11,14,35) 110.8471 calculate D2E/DX2 analytically ! ! A31 A(11,14,36) 110.7265 calculate D2E/DX2 analytically ! ! A32 A(11,14,37) 109.6503 calculate D2E/DX2 analytically ! ! A33 A(35,14,36) 108.8113 calculate D2E/DX2 analytically ! ! A34 A(35,14,37) 108.5717 calculate D2E/DX2 analytically ! ! A35 A(36,14,37) 108.1639 calculate D2E/DX2 analytically ! ! A36 A(1,15,6) 113.2738 calculate D2E/DX2 analytically ! ! A37 A(1,15,11) 120.3437 calculate D2E/DX2 analytically ! ! A38 A(6,15,11) 126.3435 calculate D2E/DX2 analytically ! ! A39 A(2,16,13) 119.4717 calculate D2E/DX2 analytically ! ! A40 A(2,16,19) 116.4532 calculate D2E/DX2 analytically ! ! A41 A(13,16,19) 124.0751 calculate D2E/DX2 analytically ! ! A42 A(13,17,20) 122.3904 calculate D2E/DX2 analytically ! ! A43 A(13,17,39) 118.3135 calculate D2E/DX2 analytically ! ! A44 A(20,17,39) 119.2941 calculate D2E/DX2 analytically ! ! A45 A(6,18,22) 114.3719 calculate D2E/DX2 analytically ! ! A46 A(6,18,24) 119.3439 calculate D2E/DX2 analytically ! ! A47 A(22,18,24) 126.2842 calculate D2E/DX2 analytically ! ! A48 A(16,19,23) 117.0413 calculate D2E/DX2 analytically ! ! A49 A(16,19,40) 121.0474 calculate D2E/DX2 analytically ! ! A50 A(23,19,40) 121.9113 calculate D2E/DX2 analytically ! ! A51 A(17,20,23) 118.2444 calculate D2E/DX2 analytically ! ! A52 A(17,20,41) 121.3805 calculate D2E/DX2 analytically ! ! A53 A(23,20,41) 120.3749 calculate D2E/DX2 analytically ! ! A54 A(5,21,8) 110.3401 calculate D2E/DX2 analytically ! ! A55 A(5,21,42) 123.0169 calculate D2E/DX2 analytically ! ! A56 A(8,21,42) 126.6424 calculate D2E/DX2 analytically ! ! A57 A(1,22,18) 110.4106 calculate D2E/DX2 analytically ! ! A58 A(1,22,43) 120.4096 calculate D2E/DX2 analytically ! ! A59 A(18,22,43) 129.1797 calculate D2E/DX2 analytically ! ! A60 A(3,23,19) 118.3474 calculate D2E/DX2 analytically ! ! A61 A(3,23,20) 119.2864 calculate D2E/DX2 analytically ! ! A62 A(19,23,20) 122.3662 calculate D2E/DX2 analytically ! ! A63 A(18,24,26) 121.5509 calculate D2E/DX2 analytically ! ! A64 A(18,24,27) 119.9982 calculate D2E/DX2 analytically ! ! A65 A(26,24,27) 118.4508 calculate D2E/DX2 analytically ! ! A66 A(7,25,8) 114.3753 calculate D2E/DX2 analytically ! ! A67 A(7,25,44) 121.8795 calculate D2E/DX2 analytically ! ! A68 A(8,25,44) 123.7449 calculate D2E/DX2 analytically ! ! A69 A(24,26,28) 121.0391 calculate D2E/DX2 analytically ! ! A70 A(24,26,45) 120.4248 calculate D2E/DX2 analytically ! ! A71 A(28,26,45) 118.5357 calculate D2E/DX2 analytically ! ! A72 A(24,27,29) 121.0259 calculate D2E/DX2 analytically ! ! A73 A(24,27,46) 119.1274 calculate D2E/DX2 analytically ! ! A74 A(29,27,46) 119.8467 calculate D2E/DX2 analytically ! ! A75 A(26,28,30) 119.9058 calculate D2E/DX2 analytically ! ! A76 A(26,28,47) 120.1252 calculate D2E/DX2 analytically ! ! A77 A(30,28,47) 119.9688 calculate D2E/DX2 analytically ! ! A78 A(27,29,30) 119.906 calculate D2E/DX2 analytically ! ! A79 A(27,29,48) 120.1612 calculate D2E/DX2 analytically ! ! A80 A(30,29,48) 119.9328 calculate D2E/DX2 analytically ! ! A81 A(28,30,29) 119.6723 calculate D2E/DX2 analytically ! ! A82 A(28,30,31) 120.1348 calculate D2E/DX2 analytically ! ! A83 A(29,30,31) 120.1929 calculate D2E/DX2 analytically ! ! A84 L(9,31,30,47,-1) 179.9923 calculate D2E/DX2 analytically ! ! A85 L(9,31,30,47,-2) 179.9672 calculate D2E/DX2 analytically ! ! D1 D(22,1,15,6) 0.5314 calculate D2E/DX2 analytically ! ! D2 D(22,1,15,11) 178.4004 calculate D2E/DX2 analytically ! ! D3 D(15,1,22,18) -0.3108 calculate D2E/DX2 analytically ! ! D4 D(15,1,22,43) 179.6483 calculate D2E/DX2 analytically ! ! D5 D(38,4,10,11) -158.9909 calculate D2E/DX2 analytically ! ! D6 D(38,4,10,12) -39.8105 calculate D2E/DX2 analytically ! ! D7 D(38,4,10,13) 82.0198 calculate D2E/DX2 analytically ! ! D8 D(12,5,7,25) -179.9724 calculate D2E/DX2 analytically ! ! D9 D(21,5,7,25) -0.2085 calculate D2E/DX2 analytically ! ! D10 D(7,5,12,10) -57.6133 calculate D2E/DX2 analytically ! ! D11 D(7,5,12,33) 62.3489 calculate D2E/DX2 analytically ! ! D12 D(7,5,12,34) 179.614 calculate D2E/DX2 analytically ! ! D13 D(21,5,12,10) 122.6786 calculate D2E/DX2 analytically ! ! D14 D(21,5,12,33) -117.3593 calculate D2E/DX2 analytically ! ! D15 D(21,5,12,34) -0.0942 calculate D2E/DX2 analytically ! ! D16 D(7,5,21,8) 0.0066 calculate D2E/DX2 analytically ! ! D17 D(7,5,21,42) -179.7251 calculate D2E/DX2 analytically ! ! D18 D(12,5,21,8) 179.7408 calculate D2E/DX2 analytically ! ! D19 D(12,5,21,42) 0.009 calculate D2E/DX2 analytically ! ! D20 D(18,6,15,1) -0.5962 calculate D2E/DX2 analytically ! ! D21 D(18,6,15,11) -178.3128 calculate D2E/DX2 analytically ! ! D22 D(15,6,18,22) 0.3558 calculate D2E/DX2 analytically ! ! D23 D(15,6,18,24) -179.6212 calculate D2E/DX2 analytically ! ! D24 D(5,7,25,8) 0.3498 calculate D2E/DX2 analytically ! ! D25 D(5,7,25,44) -179.8258 calculate D2E/DX2 analytically ! ! D26 D(25,8,21,5) 0.1933 calculate D2E/DX2 analytically ! ! D27 D(25,8,21,42) 179.9129 calculate D2E/DX2 analytically ! ! D28 D(21,8,25,7) -0.3482 calculate D2E/DX2 analytically ! ! D29 D(21,8,25,44) 179.8312 calculate D2E/DX2 analytically ! ! D30 D(4,10,11,14) -52.8483 calculate D2E/DX2 analytically ! ! D31 D(4,10,11,15) 72.5358 calculate D2E/DX2 analytically ! ! D32 D(4,10,11,32) -170.5161 calculate D2E/DX2 analytically ! ! D33 D(12,10,11,14) -171.3072 calculate D2E/DX2 analytically ! ! D34 D(12,10,11,15) -45.9232 calculate D2E/DX2 analytically ! ! D35 D(12,10,11,32) 71.0249 calculate D2E/DX2 analytically ! ! D36 D(13,10,11,14) 66.7394 calculate D2E/DX2 analytically ! ! D37 D(13,10,11,15) -167.8765 calculate D2E/DX2 analytically ! ! D38 D(13,10,11,32) -50.9284 calculate D2E/DX2 analytically ! ! D39 D(4,10,12,5) 65.3089 calculate D2E/DX2 analytically ! ! D40 D(4,10,12,33) -54.2637 calculate D2E/DX2 analytically ! ! D41 D(4,10,12,34) -174.3074 calculate D2E/DX2 analytically ! ! D42 D(11,10,12,5) -177.3346 calculate D2E/DX2 analytically ! ! D43 D(11,10,12,33) 63.0927 calculate D2E/DX2 analytically ! ! D44 D(11,10,12,34) -56.9509 calculate D2E/DX2 analytically ! ! D45 D(13,10,12,5) -56.2257 calculate D2E/DX2 analytically ! ! D46 D(13,10,12,33) -175.7984 calculate D2E/DX2 analytically ! ! D47 D(13,10,12,34) 64.158 calculate D2E/DX2 analytically ! ! D48 D(4,10,13,16) -177.8848 calculate D2E/DX2 analytically ! ! D49 D(4,10,13,17) 2.669 calculate D2E/DX2 analytically ! ! D50 D(11,10,13,16) 64.4417 calculate D2E/DX2 analytically ! ! D51 D(11,10,13,17) -115.0045 calculate D2E/DX2 analytically ! ! D52 D(12,10,13,16) -57.113 calculate D2E/DX2 analytically ! ! D53 D(12,10,13,17) 123.4408 calculate D2E/DX2 analytically ! ! D54 D(10,11,14,35) 64.613 calculate D2E/DX2 analytically ! ! D55 D(10,11,14,36) -56.2517 calculate D2E/DX2 analytically ! ! D56 D(10,11,14,37) -175.5289 calculate D2E/DX2 analytically ! ! D57 D(15,11,14,35) -62.6509 calculate D2E/DX2 analytically ! ! D58 D(15,11,14,36) 176.4843 calculate D2E/DX2 analytically ! ! D59 D(15,11,14,37) 57.2072 calculate D2E/DX2 analytically ! ! D60 D(32,11,14,35) -178.8867 calculate D2E/DX2 analytically ! ! D61 D(32,11,14,36) 60.2485 calculate D2E/DX2 analytically ! ! D62 D(32,11,14,37) -59.0286 calculate D2E/DX2 analytically ! ! D63 D(10,11,15,1) 110.1527 calculate D2E/DX2 analytically ! ! D64 D(10,11,15,6) -72.2779 calculate D2E/DX2 analytically ! ! D65 D(14,11,15,1) -123.6396 calculate D2E/DX2 analytically ! ! D66 D(14,11,15,6) 53.9298 calculate D2E/DX2 analytically ! ! D67 D(32,11,15,1) -6.5064 calculate D2E/DX2 analytically ! ! D68 D(32,11,15,6) 171.0631 calculate D2E/DX2 analytically ! ! D69 D(10,13,16,2) 0.3753 calculate D2E/DX2 analytically ! ! D70 D(10,13,16,19) -179.6581 calculate D2E/DX2 analytically ! ! D71 D(17,13,16,2) 179.8468 calculate D2E/DX2 analytically ! ! D72 D(17,13,16,19) -0.1866 calculate D2E/DX2 analytically ! ! D73 D(10,13,17,20) 179.6584 calculate D2E/DX2 analytically ! ! D74 D(10,13,17,39) 0.1824 calculate D2E/DX2 analytically ! ! D75 D(16,13,17,20) 0.1731 calculate D2E/DX2 analytically ! ! D76 D(16,13,17,39) -179.3029 calculate D2E/DX2 analytically ! ! D77 D(2,16,19,23) -179.9436 calculate D2E/DX2 analytically ! ! D78 D(2,16,19,40) 0.0823 calculate D2E/DX2 analytically ! ! D79 D(13,16,19,23) 0.0888 calculate D2E/DX2 analytically ! ! D80 D(13,16,19,40) -179.8853 calculate D2E/DX2 analytically ! ! D81 D(13,17,20,23) -0.067 calculate D2E/DX2 analytically ! ! D82 D(13,17,20,41) -179.9236 calculate D2E/DX2 analytically ! ! D83 D(39,17,20,23) 179.4041 calculate D2E/DX2 analytically ! ! D84 D(39,17,20,41) -0.4525 calculate D2E/DX2 analytically ! ! D85 D(6,18,22,1) 0.055 calculate D2E/DX2 analytically ! ! D86 D(6,18,22,43) -179.8995 calculate D2E/DX2 analytically ! ! D87 D(24,18,22,1) -179.9698 calculate D2E/DX2 analytically ! ! D88 D(24,18,22,43) 0.0756 calculate D2E/DX2 analytically ! ! D89 D(6,18,24,26) -176.2476 calculate D2E/DX2 analytically ! ! D90 D(6,18,24,27) 3.802 calculate D2E/DX2 analytically ! ! D91 D(22,18,24,26) 3.7784 calculate D2E/DX2 analytically ! ! D92 D(22,18,24,27) -176.1721 calculate D2E/DX2 analytically ! ! D93 D(16,19,23,3) -179.9896 calculate D2E/DX2 analytically ! ! D94 D(16,19,23,20) 0.0316 calculate D2E/DX2 analytically ! ! D95 D(40,19,23,3) -0.0157 calculate D2E/DX2 analytically ! ! D96 D(40,19,23,20) -179.9945 calculate D2E/DX2 analytically ! ! D97 D(17,20,23,3) 179.98 calculate D2E/DX2 analytically ! ! D98 D(17,20,23,19) -0.0414 calculate D2E/DX2 analytically ! ! D99 D(41,20,23,3) -0.1619 calculate D2E/DX2 analytically ! ! D100 D(41,20,23,19) 179.8167 calculate D2E/DX2 analytically ! ! D101 D(18,24,26,28) -179.8178 calculate D2E/DX2 analytically ! ! D102 D(18,24,26,45) 0.4378 calculate D2E/DX2 analytically ! ! D103 D(27,24,26,28) 0.1333 calculate D2E/DX2 analytically ! ! D104 D(27,24,26,45) -179.611 calculate D2E/DX2 analytically ! ! D105 D(18,24,27,29) 179.8559 calculate D2E/DX2 analytically ! ! D106 D(18,24,27,46) -0.1054 calculate D2E/DX2 analytically ! ! D107 D(26,24,27,29) -0.096 calculate D2E/DX2 analytically ! ! D108 D(26,24,27,46) 179.9426 calculate D2E/DX2 analytically ! ! D109 D(24,26,28,30) -0.0791 calculate D2E/DX2 analytically ! ! D110 D(24,26,28,47) -179.9518 calculate D2E/DX2 analytically ! ! D111 D(45,26,28,30) 179.67 calculate D2E/DX2 analytically ! ! D112 D(45,26,28,47) -0.2027 calculate D2E/DX2 analytically ! ! D113 D(24,27,29,30) 0.0051 calculate D2E/DX2 analytically ! ! D114 D(24,27,29,48) -179.9427 calculate D2E/DX2 analytically ! ! D115 D(46,27,29,30) 179.9662 calculate D2E/DX2 analytically ! ! D116 D(46,27,29,48) 0.0184 calculate D2E/DX2 analytically ! ! D117 D(26,28,30,29) -0.0146 calculate D2E/DX2 analytically ! ! D118 D(26,28,30,31) 179.9843 calculate D2E/DX2 analytically ! ! D119 D(47,28,30,29) 179.8582 calculate D2E/DX2 analytically ! ! D120 D(47,28,30,31) -0.1428 calculate D2E/DX2 analytically ! ! D121 D(27,29,30,28) 0.0513 calculate D2E/DX2 analytically ! ! D122 D(27,29,30,31) -179.9476 calculate D2E/DX2 analytically ! ! D123 D(48,29,30,28) 179.9993 calculate D2E/DX2 analytically ! ! D124 D(48,29,30,31) 0.0003 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 0.750783 -1.708979 2.551446 2 9 0 -3.579776 -1.150667 1.748960 3 9 0 -7.061997 -1.200838 -1.395488 4 8 0 -0.921325 0.299947 -1.306168 5 7 0 -2.140905 2.080847 0.709593 6 7 0 1.561685 -1.011776 0.216298 7 7 0 -1.826338 2.806828 -0.398121 8 7 0 -3.449856 3.839073 0.776524 9 7 0 8.715744 0.915738 -1.614308 10 6 0 -1.589410 -0.202416 -0.159294 11 6 0 -0.888325 -1.554098 0.232920 12 6 0 -1.452101 0.826147 0.997278 13 6 0 -3.075555 -0.470866 -0.480018 14 6 0 -0.812997 -2.523731 -0.960019 15 6 0 0.483398 -1.370189 0.842768 16 6 0 -3.992575 -0.928913 0.467171 17 6 0 -3.578252 -0.272121 -1.770573 18 6 0 2.668370 -0.967692 1.045033 19 6 0 -5.327280 -1.181643 0.196304 20 6 0 -4.911283 -0.510793 -2.097137 21 6 0 -3.109969 2.715167 1.393614 22 6 0 2.414031 -1.314641 2.348729 23 6 0 -5.758925 -0.961876 -1.100760 24 6 0 3.973146 -0.569154 0.487108 25 6 0 -2.640741 3.847101 -0.314296 26 6 0 5.142160 -0.583204 1.267699 27 6 0 4.068754 -0.162014 -0.853921 28 6 0 6.362631 -0.202813 0.733354 29 6 0 5.285255 0.220274 -1.400088 30 6 0 6.443459 0.203196 -0.608764 31 6 0 7.698656 0.596533 -1.164371 32 1 0 -1.514452 -2.009726 1.001680 33 1 0 -0.394887 1.047228 1.145502 34 1 0 -1.864435 0.437529 1.925602 35 1 0 -0.179884 -2.119451 -1.748763 36 1 0 -1.807473 -2.711509 -1.368533 37 1 0 -0.394024 -3.477318 -0.632234 38 1 0 -1.096581 1.256766 -1.366317 39 1 0 -2.898827 0.071383 -2.538307 40 1 0 -5.996385 -1.534508 0.969566 41 1 0 -5.282499 -0.352670 -3.101346 42 1 0 -3.524946 2.335151 2.314173 43 1 0 3.091719 -1.360450 3.185983 44 1 0 -2.645515 4.628713 -1.058574 45 1 0 5.106271 -0.897337 2.303058 46 1 0 3.176409 -0.147961 -1.464665 47 1 0 7.253921 -0.220014 1.347816 48 1 0 5.342729 0.532565 -2.435336 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439532 0.000000 3 F 8.767898 4.692114 0.000000 4 O 4.659712 4.301796 6.322040 0.000000 5 N 5.110486 3.686912 6.278373 2.953350 0.000000 6 N 2.568379 5.366840 8.775050 3.194348 4.849416 7 N 5.977794 4.831798 6.668452 2.815680 1.361261 8 N 7.181685 5.085275 6.570076 4.822498 2.192986 9 N 9.363933 12.913614 15.920580 9.661637 11.163549 10 C 3.885145 2.915849 5.698616 1.419163 2.504476 11 C 2.843629 3.115293 6.394587 2.409847 3.874146 12 C 3.700676 2.999971 6.426891 2.421667 1.459961 13 C 5.036225 2.384264 4.154836 2.432567 2.966478 14 C 3.929327 4.108399 6.402319 2.846877 5.074750 15 C 1.762343 4.168784 7.872195 3.062764 4.337552 16 C 5.239481 1.364757 3.600665 3.753319 3.542049 17 C 6.283706 3.627528 3.624870 2.757208 3.708592 18 C 2.548711 6.290336 10.034468 4.474479 5.703967 19 C 6.539697 2.337835 2.354445 4.885178 4.589149 20 C 7.423204 4.120050 2.365173 4.147613 4.719039 21 C 5.984902 3.910455 6.223561 4.232289 1.345113 22 C 1.721333 6.025972 10.189564 5.204782 5.912998 23 C 7.501538 3.592386 1.357190 5.003675 5.062175 24 C 3.993033 7.679653 11.212385 5.284602 6.667356 25 C 7.112309 5.487850 6.796923 4.064789 2.101865 26 C 4.711642 8.753617 12.506618 6.646096 7.775068 27 C 4.999855 8.139560 11.192232 5.031781 6.784900 28 C 6.088253 10.038991 13.628964 7.580793 8.804873 29 C 6.316492 9.507090 12.428765 6.207801 7.941054 30 C 6.786008 10.385426 13.601015 7.398363 8.885660 31 C 8.209483 11.778932 14.871477 8.626247 10.125803 32 H 2.761071 2.358384 6.097211 3.318516 4.148560 33 H 3.299381 3.916430 7.480695 2.616534 2.075323 34 H 3.440719 2.344348 6.381891 3.369380 2.062912 35 H 4.418872 4.973116 6.952132 2.568874 5.247059 36 H 4.787063 3.911016 5.467438 3.139747 5.234163 37 H 3.817515 4.607864 7.087086 3.872978 5.978737 38 H 5.249501 4.654777 6.451888 0.974595 2.465588 39 H 6.511139 4.509740 4.500729 2.341137 3.893745 40 H 6.932320 2.568032 2.615406 5.856657 5.291796 41 H 8.378193 5.202070 2.606905 4.761136 5.505895 42 H 5.890089 3.531770 6.227000 4.901813 2.134225 43 H 2.450324 6.827730 11.140615 6.248268 6.734641 44 H 8.045709 6.492791 7.321372 4.666085 3.142080 45 H 4.437424 8.707388 12.721560 7.126844 7.995641 46 H 4.944653 7.548434 10.292633 4.125187 6.161885 47 H 6.779125 10.880994 14.609354 8.610960 9.693505 48 H 7.139922 9.997635 12.568341 6.369263 8.263930 6 7 8 9 10 6 N 0.000000 7 N 5.141785 0.000000 8 N 6.997152 2.254136 0.000000 9 N 7.631970 10.779185 12.738280 0.000000 10 C 3.274987 3.027989 4.546498 10.467260 0.000000 11 C 2.509370 4.505082 5.995268 10.087144 1.572387 12 C 3.615356 2.451589 3.621806 10.498260 1.553851 13 C 4.720322 3.508637 4.504950 11.926609 1.543877 14 C 3.051040 5.455039 7.103090 10.151598 2.575361 15 C 1.297548 4.931750 6.527732 8.890118 2.581542 16 C 5.560541 4.404211 4.808736 13.009099 2.587558 17 C 5.560009 3.799047 4.837986 12.352237 2.560580 18 C 1.383292 6.044179 7.785228 6.869507 4.490517 19 C 6.891088 5.340209 5.391564 14.313764 3.880335 20 C 6.892190 4.838404 5.414336 13.709995 3.858130 21 C 6.091020 2.205997 1.326457 12.334221 3.638119 22 C 2.316351 6.520155 7.963527 7.771218 4.853325 23 C 7.438311 5.492001 5.648461 14.604972 4.341427 24 C 2.466657 6.768671 8.638124 5.395654 5.611985 25 C 6.445976 1.323800 1.358167 11.800537 4.186634 26 C 3.756184 7.926363 9.675770 4.829419 6.891687 27 C 2.855320 6.616184 8.671594 4.830554 5.700786 28 C 4.896003 8.797579 10.612427 3.507109 8.001986 29 C 4.242124 7.633410 9.702345 3.506824 6.998518 30 C 5.097901 8.672533 10.630913 2.584978 8.055653 31 C 6.492712 9.808061 11.771595 1.157066 9.376389 32 H 3.327965 5.025526 6.164815 10.957127 2.149384 33 H 2.988493 2.743724 4.154923 9.520369 2.165869 34 H 4.093960 3.318843 3.924849 11.166907 2.198172 35 H 2.849820 5.366868 7.250780 9.400141 2.861504 36 H 4.092922 5.603043 7.085818 11.133526 2.793807 37 H 3.259402 6.449560 8.053092 10.161263 3.518182 38 H 3.836317 1.967903 4.098534 9.821380 1.956782 39 H 5.353247 3.635009 5.048488 11.681822 2.729329 40 H 7.613481 6.173092 5.949576 15.136936 4.740277 41 H 7.634398 5.406931 5.997263 14.134035 4.724103 42 H 6.440250 3.234855 2.152158 12.933761 4.037770 43 H 3.358810 7.375588 8.696708 7.736503 5.868977 44 H 7.151290 2.103928 2.153621 11.965501 5.026317 45 H 4.114821 8.311334 9.898039 5.626837 7.167862 46 H 2.485789 5.907265 8.051507 5.642524 4.941659 47 H 5.857368 9.729397 11.461823 3.492998 8.970853 48 H 4.869542 7.792178 9.927668 3.492583 7.333152 11 12 13 14 15 11 C 0.000000 12 C 2.562744 0.000000 13 C 2.542764 2.549559 0.000000 14 C 1.539144 3.932067 3.092543 0.000000 15 C 1.512402 2.931539 3.901883 2.502267 0.000000 16 C 3.175233 3.132932 1.395672 3.832758 4.513328 17 C 3.590705 3.658922 1.399191 3.656963 4.953010 18 C 3.695061 4.494265 5.963664 4.308295 2.230923 19 C 4.454704 4.437318 2.456192 4.849436 5.849567 20 C 4.764645 4.829984 2.446745 4.705412 6.203562 21 C 4.950711 2.544406 3.696281 6.185606 5.468624 22 C 3.929318 4.621295 6.232922 4.777386 2.449153 23 C 5.084504 5.113465 2.797657 5.188584 6.550619 24 C 4.966752 5.624984 7.115419 5.368586 3.598124 25 C 5.704679 3.501321 4.342968 6.659212 6.190247 26 C 6.195171 6.748605 8.402260 6.647726 4.743836 27 C 5.262295 5.906203 7.160750 5.424062 4.146471 28 C 7.392751 7.886599 9.519637 7.729412 5.995008 29 C 6.627835 7.176796 8.439629 6.701634 5.533336 30 C 7.586275 8.081294 9.543719 7.759875 6.332837 31 C 8.961801 9.405413 10.848562 9.067858 7.743162 32 H 1.091157 2.836563 2.645858 2.145811 2.103726 33 H 2.800569 1.090206 3.483233 4.166507 2.589775 34 H 2.790079 1.087580 2.842359 4.266309 3.154789 35 H 2.179124 4.223249 3.565453 1.089216 2.778016 36 H 2.179239 4.270639 2.723595 1.091388 3.455007 37 H 2.166010 4.721721 4.031443 1.091929 2.717626 38 H 3.240661 2.428663 2.772468 3.812827 3.778529 39 H 3.789988 3.893975 2.135841 3.684602 4.994922 40 H 5.160941 5.120936 3.429851 5.618663 6.483106 41 H 5.645310 5.732388 3.428692 5.410659 7.059529 42 H 5.139032 2.882359 3.985372 6.456294 5.653442 43 H 4.959721 5.497084 7.229536 5.812862 3.506293 44 H 6.556129 4.484448 5.150279 7.384124 7.027946 45 H 6.375891 6.905628 8.652726 6.952018 4.871036 46 H 4.623968 5.332275 6.337259 4.670579 3.751053 47 H 8.325799 8.775656 10.492949 8.701056 6.886070 48 H 7.092234 7.618316 8.700440 7.029258 6.162755 16 17 18 19 20 16 C 0.000000 17 C 2.368657 0.000000 18 C 6.686077 6.887071 0.000000 19 C 1.385163 2.784767 8.043415 0.000000 20 C 2.755816 1.393046 8.217854 2.425482 0.000000 21 C 3.862203 4.376672 6.861061 4.640598 5.083000 22 C 6.688322 7.345948 1.372838 8.036076 8.606515 23 C 2.362093 2.383221 8.696193 1.384554 1.383741 24 C 7.973866 7.887267 1.473959 9.325108 9.252827 25 C 5.024784 4.468519 7.294976 5.724200 5.227344 26 C 9.176260 9.239776 2.513374 10.541119 10.601843 27 C 8.204782 7.702537 2.493234 9.509367 9.072391 28 C 10.384044 10.251615 3.785465 11.743106 11.627883 29 C 9.533384 8.884901 3.773323 10.823111 10.246449 30 C 10.552257 10.100021 4.284545 11.879234 11.474110 31 C 11.902680 11.326549 5.712446 13.216972 12.692784 32 H 2.755895 3.868324 4.310883 3.983970 4.836107 33 H 4.160364 4.514199 3.667906 5.495211 5.774078 34 H 2.919446 4.135515 4.826631 4.195651 5.134688 35 H 4.567752 3.868076 4.152638 5.581976 5.009519 36 H 3.364837 3.041037 5.375813 4.144664 3.873970 37 H 4.544516 4.659229 4.299965 5.503963 5.599271 38 H 4.065176 2.942722 4.993764 5.127030 4.267354 39 H 3.351085 1.081216 6.701767 3.865947 2.140920 40 H 2.152766 3.866439 8.683603 1.081735 3.410294 41 H 3.838003 2.163770 8.988160 3.400543 1.082239 42 H 3.779446 4.846221 7.132787 4.483483 5.429639 43 H 7.600355 8.380956 2.217465 8.935866 9.627113 44 H 5.918588 5.039357 7.998893 6.521259 5.711991 45 H 9.282267 9.612820 2.744255 10.647921 10.948174 46 H 7.465669 6.762725 2.688615 8.725826 8.120494 47 H 11.303174 11.272224 4.655961 12.670332 12.646914 48 H 9.884755 8.981834 4.638527 11.122640 10.312504 21 22 23 24 25 21 C 0.000000 22 C 6.904068 0.000000 23 C 5.172960 8.878098 0.000000 24 C 7.859964 2.540123 9.868575 0.000000 25 C 2.102000 7.699740 5.785141 7.993064 0.000000 26 C 8.887785 3.024288 11.161839 1.405743 9.094166 27 C 8.053797 3.784656 9.863264 1.404729 7.834636 28 C 9.933816 4.408746 12.283007 2.429913 9.927743 29 C 9.192880 4.965231 11.111300 2.430295 8.783748 30 C 10.079063 5.223685 12.267748 2.810677 9.792214 31 C 11.307443 6.627346 13.547663 4.238588 10.871612 32 H 5.002389 4.210779 4.851165 5.696821 6.107597 33 H 3.196131 3.862149 6.152650 4.703816 3.874811 34 H 2.649905 4.642672 5.126817 6.095903 4.152706 35 H 6.467879 4.915848 5.734596 4.964897 6.611601 36 H 6.226938 5.795720 4.329768 6.438062 6.694857 37 H 7.058844 4.631251 5.943831 5.364934 7.667851 38 H 3.714550 5.721721 5.170140 5.698360 3.193903 39 H 4.742803 7.350554 3.363677 7.535744 4.389634 40 H 5.154702 8.525581 2.161145 10.027773 6.470731 41 H 5.859708 9.479730 2.144868 9.929292 5.690748 42 H 1.078910 6.970912 5.246220 8.245881 3.158585 43 H 7.634407 1.078125 9.842201 2.947370 8.498920 44 H 3.144933 8.516582 6.399202 8.556497 1.079301 45 H 9.021300 2.724772 11.386072 2.165491 9.453911 46 H 7.475681 4.060091 8.979704 2.149794 7.150043 47 H 10.771610 5.062072 13.261977 3.409721 10.826282 48 H 9.532718 5.905652 11.281010 3.410311 8.900605 26 27 28 29 30 26 C 0.000000 27 C 2.414720 0.000000 28 C 1.385558 2.789799 0.000000 29 C 2.789828 1.387198 2.427204 0.000000 30 C 2.415144 2.415100 1.404513 1.402827 0.000000 31 C 3.720540 3.721285 2.454644 2.453903 1.427912 32 H 6.812944 6.166804 8.086122 7.548337 8.415397 33 H 5.773398 5.038258 6.884512 6.279163 7.110050 34 H 7.111055 6.579356 8.337632 7.888312 8.689018 35 H 6.307397 4.762691 7.255268 5.955135 7.110764 36 H 7.731546 6.426102 8.801254 7.674838 8.783543 37 H 6.529546 5.563880 7.631487 6.820263 7.765173 38 H 7.017508 5.381094 7.885355 6.465546 7.650889 39 H 8.920294 7.172086 9.826167 8.264194 9.540379 40 H 11.183070 10.320652 12.432799 11.660614 12.659402 41 H 11.305539 9.619417 12.261176 10.719140 12.000835 42 H 9.204924 8.598659 10.329784 9.792246 10.604617 43 H 2.913458 4.325699 4.249045 5.323752 5.298987 44 H 9.655232 8.250718 10.377926 9.080092 10.119140 45 H 1.082560 3.403478 2.127152 3.872258 3.387913 46 H 3.394028 1.081427 3.871215 2.141727 3.395511 47 H 2.144262 3.872506 1.082708 3.408882 2.159667 48 H 3.872678 2.146235 3.409043 1.082851 2.157882 31 32 33 34 35 31 C 0.000000 32 H 9.816604 0.000000 33 H 8.428765 3.258693 0.000000 34 H 10.051165 2.639162 1.771965 0.000000 35 H 8.354010 3.059093 4.295446 4.782972 0.000000 36 H 10.067339 2.489231 4.737496 4.557522 1.773176 37 H 9.075841 2.465534 4.861261 4.902108 1.770959 38 H 8.822295 4.056106 2.616394 3.478143 3.519296 39 H 10.699072 4.333477 4.559873 4.596793 3.579914 40 H 14.023166 4.507171 6.170340 4.677173 6.446949 41 H 13.159150 5.811957 6.624514 6.130072 5.566657 42 H 11.878228 4.964140 3.580756 2.551324 6.894953 43 H 6.631684 5.139022 4.702860 5.420770 5.969187 44 H 11.102772 7.042218 4.769730 5.203981 7.217577 45 H 4.579866 6.838491 5.948445 7.107396 6.771577 46 H 4.592947 5.617224 4.582096 6.103017 3.902844 47 H 2.678735 8.955849 7.755713 9.160273 8.273942 48 H 2.677654 8.080672 6.782884 8.424371 6.164725 36 37 38 39 40 36 H 0.000000 37 H 1.768174 0.000000 38 H 4.031448 4.841902 0.000000 39 H 3.209970 4.743462 2.454951 0.000000 40 H 4.939536 6.142209 6.103740 4.947618 0.000000 41 H 4.543409 6.305325 4.808588 2.485704 4.298686 42 H 6.479260 7.229716 4.539370 5.391033 4.784375 43 H 6.824299 5.586619 6.716778 8.408584 9.356091 44 H 7.394406 8.423700 3.723430 4.798233 7.302532 45 H 8.035649 6.747257 7.521957 9.405255 11.200587 46 H 5.605363 4.952328 4.499042 6.173274 9.591045 47 H 9.782380 8.545272 8.903835 10.874978 13.320720 48 H 7.923855 7.227771 6.567495 8.255092 12.018389 41 42 43 44 45 41 H 0.000000 42 H 6.296127 0.000000 43 H 10.520154 7.628747 0.000000 44 H 5.995063 4.172439 9.316770 0.000000 45 H 11.723087 9.216670 2.247765 10.095939 0.000000 46 H 8.618222 8.084159 4.806853 7.541640 4.299031 47 H 13.303175 11.119653 4.690776 11.282717 2.446151 48 H 10.682822 10.219727 6.344272 9.082177 4.955089 46 47 48 46 H 0.000000 47 H 4.953922 0.000000 48 H 2.469466 4.304795 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): 0.2700884 0.0615930 0.0586532 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 3072.8925914077 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 : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.02D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.08D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-127815.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= 42616083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 754. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3565 230. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 754. Iteration 1 A^-1*A deviation from orthogonality is 1.72D-15 for 2971 300. Error on total polarization charges = 0.02241 SCF Done: E(RB3LYP) = -1795.82556676 A.U. after 2 cycles NFock= 2 Conv=0.24D-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 0.13083214D+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= 46.8260, EpsInf= 2.0079) 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= 46.8260, EpsInf= 2.0079) 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= 5.11D+02 1.19D+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= 1.11D+02 1.78D+00. 144 vectors produced by pass 2 Test12= 7.80D-14 1.00D-09 XBig12= 2.22D+00 1.48D-01. 144 vectors produced by pass 3 Test12= 7.80D-14 1.00D-09 XBig12= 1.43D-02 1.02D-02. 144 vectors produced by pass 4 Test12= 7.80D-14 1.00D-09 XBig12= 5.13D-05 4.63D-04. 142 vectors produced by pass 5 Test12= 7.80D-14 1.00D-09 XBig12= 1.05D-07 3.20D-05. 75 vectors produced by pass 6 Test12= 7.80D-14 1.00D-09 XBig12= 1.70D-10 1.45D-06. 4 vectors produced by pass 7 Test12= 7.80D-14 1.00D-09 XBig12= 2.80D-13 7.83D-08. 3 vectors produced by pass 8 Test12= 7.80D-14 1.00D-09 XBig12= 1.07D-13 1.86D-08. 3 vectors produced by pass 9 Test12= 7.80D-14 1.00D-09 XBig12= 1.32D-13 2.09D-08. 3 vectors produced by pass 10 Test12= 7.80D-14 1.00D-09 XBig12= 6.28D-13 4.62D-08. 3 vectors produced by pass 11 Test12= 7.80D-14 1.00D-09 XBig12= 1.11D-13 1.84D-08. 3 vectors produced by pass 12 Test12= 7.80D-14 1.00D-09 XBig12= 1.27D-13 1.79D-08. 3 vectors produced by pass 13 Test12= 7.80D-14 1.00D-09 XBig12= 7.08D-14 1.61D-08. 3 vectors produced by pass 14 Test12= 7.80D-14 1.00D-09 XBig12= 1.17D-13 1.95D-08. 3 vectors produced by pass 15 Test12= 7.80D-14 1.00D-09 XBig12= 6.16D-14 1.38D-08. 3 vectors produced by pass 16 Test12= 7.80D-14 1.00D-09 XBig12= 6.04D-14 1.14D-08. 3 vectors produced by pass 17 Test12= 7.80D-14 1.00D-09 XBig12= 6.52D-14 1.24D-08. 3 vectors produced by pass 18 Test12= 7.80D-14 1.00D-09 XBig12= 1.13D-13 1.93D-08. 3 vectors produced by pass 19 Test12= 7.80D-14 1.00D-09 XBig12= 2.99D-14 7.87D-09. 3 vectors produced by pass 20 Test12= 7.80D-14 1.00D-09 XBig12= 8.37D-14 1.65D-08. 3 vectors produced by pass 21 Test12= 7.80D-14 1.00D-09 XBig12= 1.35D-13 2.22D-08. 3 vectors produced by pass 22 Test12= 7.80D-14 1.00D-09 XBig12= 4.25D-14 1.19D-08. 3 vectors produced by pass 23 Test12= 7.80D-14 1.00D-09 XBig12= 6.84D-14 1.28D-08. 3 vectors produced by pass 24 Test12= 7.80D-14 1.00D-09 XBig12= 7.05D-14 1.29D-08. 3 vectors produced by pass 25 Test12= 7.80D-14 1.00D-09 XBig12= 8.19D-14 1.19D-08. 3 vectors produced by pass 26 Test12= 7.80D-14 1.00D-09 XBig12= 4.59D-14 1.05D-08. 3 vectors produced by pass 27 Test12= 7.80D-14 1.00D-09 XBig12= 7.11D-14 1.33D-08. 3 vectors produced by pass 28 Test12= 7.80D-14 1.00D-09 XBig12= 3.76D-14 8.90D-09. 3 vectors produced by pass 29 Test12= 7.80D-14 1.00D-09 XBig12= 7.77D-14 1.26D-08. 3 vectors produced by pass 30 Test12= 7.80D-14 1.00D-09 XBig12= 1.86D-14 7.42D-09. 3 vectors produced by pass 31 Test12= 7.80D-14 1.00D-09 XBig12= 9.50D-14 1.48D-08. 3 vectors produced by pass 32 Test12= 7.80D-14 1.00D-09 XBig12= 9.27D-14 1.63D-08. 3 vectors produced by pass 33 Test12= 7.80D-14 1.00D-09 XBig12= 1.46D-13 1.99D-08. 3 vectors produced by pass 34 Test12= 7.80D-14 1.00D-09 XBig12= 1.01D-13 1.53D-08. 3 vectors produced by pass 35 Test12= 7.80D-14 1.00D-09 XBig12= 3.17D-14 8.12D-09. 3 vectors produced by pass 36 Test12= 7.80D-14 1.00D-09 XBig12= 9.14D-14 1.27D-08. 3 vectors produced by pass 37 Test12= 7.80D-14 1.00D-09 XBig12= 4.09D-14 8.56D-09. 3 vectors produced by pass 38 Test12= 7.80D-14 1.00D-09 XBig12= 6.33D-14 1.05D-08. 3 vectors produced by pass 39 Test12= 7.80D-14 1.00D-09 XBig12= 6.71D-14 1.30D-08. 3 vectors produced by pass 40 Test12= 7.80D-14 1.00D-09 XBig12= 1.05D-13 1.48D-08. 3 vectors produced by pass 41 Test12= 7.80D-14 1.00D-09 XBig12= 2.72D-14 7.77D-09. 3 vectors produced by pass 42 Test12= 7.80D-14 1.00D-09 XBig12= 1.36D-13 1.99D-08. 3 vectors produced by pass 43 Test12= 7.80D-14 1.00D-09 XBig12= 5.20D-14 1.11D-08. 3 vectors produced by pass 44 Test12= 7.80D-14 1.00D-09 XBig12= 3.88D-14 8.68D-09. 3 vectors produced by pass 45 Test12= 7.80D-14 1.00D-09 XBig12= 3.89D-14 9.90D-09. 3 vectors produced by pass 46 Test12= 7.80D-14 1.00D-09 XBig12= 1.85D-14 6.27D-09. 3 vectors produced by pass 47 Test12= 7.80D-14 1.00D-09 XBig12= 1.20D-13 1.53D-08. 3 vectors produced by pass 48 Test12= 7.80D-14 1.00D-09 XBig12= 4.86D-14 1.01D-08. 3 vectors produced by pass 49 Test12= 7.80D-14 1.00D-09 XBig12= 3.26D-14 9.86D-09. 3 vectors produced by pass 50 Test12= 7.80D-14 1.00D-09 XBig12= 6.39D-14 1.07D-08. 3 vectors produced by pass 51 Test12= 7.80D-14 1.00D-09 XBig12= 7.85D-14 1.28D-08. 3 vectors produced by pass 52 Test12= 7.80D-14 1.00D-09 XBig12= 6.60D-14 1.08D-08. 3 vectors produced by pass 53 Test12= 7.80D-14 1.00D-09 XBig12= 4.15D-14 8.53D-09. 3 vectors produced by pass 54 Test12= 7.80D-14 1.00D-09 XBig12= 3.73D-14 9.32D-09. 3 vectors produced by pass 55 Test12= 7.80D-14 1.00D-09 XBig12= 5.60D-14 1.10D-08. 3 vectors produced by pass 56 Test12= 7.80D-14 1.00D-09 XBig12= 8.74D-14 1.47D-08. 3 vectors produced by pass 57 Test12= 7.80D-14 1.00D-09 XBig12= 4.84D-14 9.40D-09. 3 vectors produced by pass 58 Test12= 7.80D-14 1.00D-09 XBig12= 3.90D-14 8.08D-09. 3 vectors produced by pass 59 Test12= 7.80D-14 1.00D-09 XBig12= 7.25D-14 1.33D-08. 3 vectors produced by pass 60 Test12= 7.80D-14 1.00D-09 XBig12= 5.06D-14 1.12D-08. 3 vectors produced by pass 61 Test12= 7.80D-14 1.00D-09 XBig12= 6.50D-14 1.10D-08. 3 vectors produced by pass 62 Test12= 7.80D-14 1.00D-09 XBig12= 7.44D-14 1.56D-08. 3 vectors produced by pass 63 Test12= 7.80D-14 1.00D-09 XBig12= 4.01D-14 7.49D-09. 3 vectors produced by pass 64 Test12= 7.80D-14 1.00D-09 XBig12= 7.92D-14 1.24D-08. 3 vectors produced by pass 65 Test12= 7.80D-14 1.00D-09 XBig12= 6.90D-14 1.14D-08. 3 vectors produced by pass 66 Test12= 7.80D-14 1.00D-09 XBig12= 3.39D-14 8.56D-09. 3 vectors produced by pass 67 Test12= 7.80D-14 1.00D-09 XBig12= 4.94D-14 1.02D-08. 3 vectors produced by pass 68 Test12= 7.80D-14 1.00D-09 XBig12= 2.33D-14 6.07D-09. 3 vectors produced by pass 69 Test12= 7.80D-14 1.00D-09 XBig12= 5.16D-14 1.15D-08. 3 vectors produced by pass 70 Test12= 7.80D-14 1.00D-09 XBig12= 3.13D-14 9.48D-09. 3 vectors produced by pass 71 Test12= 7.80D-14 1.00D-09 XBig12= 1.26D-13 1.65D-08. 3 vectors produced by pass 72 Test12= 7.80D-14 1.00D-09 XBig12= 9.35D-14 1.46D-08. 3 vectors produced by pass 73 Test12= 7.80D-14 1.00D-09 XBig12= 4.59D-14 1.08D-08. 3 vectors produced by pass 74 Test12= 7.80D-14 1.00D-09 XBig12= 4.85D-14 1.11D-08. 3 vectors produced by pass 75 Test12= 7.80D-14 1.00D-09 XBig12= 6.93D-14 1.23D-08. 3 vectors produced by pass 76 Test12= 7.80D-14 1.00D-09 XBig12= 3.10D-14 7.71D-09. 3 vectors produced by pass 77 Test12= 7.80D-14 1.00D-09 XBig12= 2.47D-14 7.08D-09. 3 vectors produced by pass 78 Test12= 7.80D-14 1.00D-09 XBig12= 7.47D-14 1.38D-08. 3 vectors produced by pass 79 Test12= 7.80D-14 1.00D-09 XBig12= 6.45D-14 1.11D-08. 3 vectors produced by pass 80 Test12= 7.80D-14 1.00D-09 XBig12= 7.61D-14 1.15D-08. 3 vectors produced by pass 81 Test12= 7.80D-14 1.00D-09 XBig12= 7.45D-14 1.51D-08. 3 vectors produced by pass 82 Test12= 7.80D-14 1.00D-09 XBig12= 5.34D-14 9.42D-09. 3 vectors produced by pass 83 Test12= 7.80D-14 1.00D-09 XBig12= 4.92D-14 1.21D-08. 3 vectors produced by pass 84 Test12= 7.80D-14 1.00D-09 XBig12= 9.43D-14 1.14D-08. 3 vectors produced by pass 85 Test12= 7.80D-14 1.00D-09 XBig12= 5.91D-14 9.35D-09. 3 vectors produced by pass 86 Test12= 7.80D-14 1.00D-09 XBig12= 7.50D-14 1.47D-08. 3 vectors produced by pass 87 Test12= 7.80D-14 1.00D-09 XBig12= 3.22D-14 6.90D-09. 3 vectors produced by pass 88 Test12= 7.80D-14 1.00D-09 XBig12= 4.66D-14 1.05D-08. 3 vectors produced by pass 89 Test12= 7.80D-14 1.00D-09 XBig12= 8.97D-14 1.46D-08. 3 vectors produced by pass 90 Test12= 7.80D-14 1.00D-09 XBig12= 6.03D-14 1.20D-08. 3 vectors produced by pass 91 Test12= 7.80D-14 1.00D-09 XBig12= 6.98D-14 1.40D-08. 3 vectors produced by pass 92 Test12= 7.80D-14 1.00D-09 XBig12= 2.59D-14 7.01D-09. 3 vectors produced by pass 93 Test12= 7.80D-14 1.00D-09 XBig12= 4.89D-14 1.09D-08. 3 vectors produced by pass 94 Test12= 7.80D-14 1.00D-09 XBig12= 5.51D-14 1.01D-08. 3 vectors produced by pass 95 Test12= 7.80D-14 1.00D-09 XBig12= 1.85D-14 5.61D-09. 3 vectors produced by pass 96 Test12= 7.80D-14 1.00D-09 XBig12= 8.01D-14 1.26D-08. 3 vectors produced by pass 97 Test12= 7.80D-14 1.00D-09 XBig12= 6.76D-14 1.19D-08. 3 vectors produced by pass 98 Test12= 7.80D-14 1.00D-09 XBig12= 5.59D-14 9.71D-09. 3 vectors produced by pass 99 Test12= 7.80D-14 1.00D-09 XBig12= 4.78D-14 9.76D-09. 3 vectors produced by pass100 Test12= 7.80D-14 1.00D-09 XBig12= 7.89D-14 1.15D-08. 3 vectors produced by pass101 Test12= 7.80D-14 1.00D-09 XBig12= 1.20D-13 1.75D-08. 3 vectors produced by pass102 Test12= 7.80D-14 1.00D-09 XBig12= 7.79D-14 1.22D-08. 3 vectors produced by pass103 Test12= 7.80D-14 1.00D-09 XBig12= 6.53D-14 1.42D-08. 3 vectors produced by pass104 Test12= 7.80D-14 1.00D-09 XBig12= 2.62D-14 6.65D-09. 3 vectors produced by pass105 Test12= 7.80D-14 1.00D-09 XBig12= 4.88D-14 1.01D-08. 3 vectors produced by pass106 Test12= 7.80D-14 1.00D-09 XBig12= 6.42D-14 1.13D-08. 3 vectors produced by pass107 Test12= 7.80D-14 1.00D-09 XBig12= 8.79D-14 1.28D-08. 3 vectors produced by pass108 Test12= 7.80D-14 1.00D-09 XBig12= 2.58D-14 6.65D-09. 3 vectors produced by pass109 Test12= 7.80D-14 1.00D-09 XBig12= 9.85D-14 1.46D-08. 3 vectors produced by pass110 Test12= 7.80D-14 1.00D-09 XBig12= 3.52D-14 8.74D-09. 3 vectors produced by pass111 Test12= 7.80D-14 1.00D-09 XBig12= 5.37D-14 9.22D-09. 3 vectors produced by pass112 Test12= 7.80D-14 1.00D-09 XBig12= 1.14D-13 1.47D-08. 3 vectors produced by pass113 Test12= 7.80D-14 1.00D-09 XBig12= 3.46D-14 7.61D-09. 3 vectors produced by pass114 Test12= 7.80D-14 1.00D-09 XBig12= 4.82D-14 1.02D-08. 3 vectors produced by pass115 Test12= 7.80D-14 1.00D-09 XBig12= 3.76D-14 9.01D-09. 3 vectors produced by pass116 Test12= 7.80D-14 1.00D-09 XBig12= 6.21D-14 1.09D-08. 3 vectors produced by pass117 Test12= 7.80D-14 1.00D-09 XBig12= 7.36D-14 1.12D-08. 3 vectors produced by pass118 Test12= 7.80D-14 1.00D-09 XBig12= 3.11D-14 6.67D-09. 3 vectors produced by pass119 Test12= 7.80D-14 1.00D-09 XBig12= 1.47D-14 4.64D-09. 3 vectors produced by pass120 Test12= 7.80D-14 1.00D-09 XBig12= 4.79D-14 1.04D-08. 3 vectors produced by pass121 Test12= 7.80D-14 1.00D-09 XBig12= 6.36D-14 1.11D-08. 3 vectors produced by pass122 Test12= 7.80D-14 1.00D-09 XBig12= 1.11D-13 1.35D-08. 3 vectors produced by pass123 Test12= 7.80D-14 1.00D-09 XBig12= 7.15D-14 1.15D-08. 3 vectors produced by pass124 Test12= 7.80D-14 1.00D-09 XBig12= 5.54D-14 8.65D-09. 3 vectors produced by pass125 Test12= 7.80D-14 1.00D-09 XBig12= 5.67D-14 9.73D-09. 3 vectors produced by pass126 Test12= 7.80D-14 1.00D-09 XBig12= 1.19D-13 1.61D-08. 3 vectors produced by pass127 Test12= 7.80D-14 1.00D-09 XBig12= 4.68D-14 9.56D-09. 3 vectors produced by pass128 Test12= 7.80D-14 1.00D-09 XBig12= 4.96D-14 9.66D-09. 3 vectors produced by pass129 Test12= 7.80D-14 1.00D-09 XBig12= 4.73D-14 9.52D-09. 3 vectors produced by pass130 Test12= 7.80D-14 1.00D-09 XBig12= 5.98D-14 1.01D-08. 3 vectors produced by pass131 Test12= 7.80D-14 1.00D-09 XBig12= 1.18D-13 1.55D-08. 3 vectors produced by pass132 Test12= 7.80D-14 1.00D-09 XBig12= 4.34D-14 8.69D-09. 3 vectors produced by pass133 Test12= 7.80D-14 1.00D-09 XBig12= 3.88D-14 7.97D-09. 3 vectors produced by pass134 Test12= 7.80D-14 1.00D-09 XBig12= 4.94D-14 8.65D-09. 3 vectors produced by pass135 Test12= 7.80D-14 1.00D-09 XBig12= 1.97D-14 7.19D-09. 3 vectors produced by pass136 Test12= 7.80D-14 1.00D-09 XBig12= 1.17D-13 1.84D-08. 3 vectors produced by pass137 Test12= 7.80D-14 1.00D-09 XBig12= 2.82D-14 7.01D-09. 3 vectors produced by pass138 Test12= 7.80D-14 1.00D-09 XBig12= 1.17D-14 5.61D-09. 3 vectors produced by pass139 Test12= 7.80D-14 1.00D-09 XBig12= 4.13D-14 8.80D-09. 3 vectors produced by pass140 Test12= 7.80D-14 1.00D-09 XBig12= 6.61D-14 1.18D-08. 3 vectors produced by pass141 Test12= 7.80D-14 1.00D-09 XBig12= 5.65D-14 9.61D-09. 3 vectors produced by pass142 Test12= 7.80D-14 1.00D-09 XBig12= 4.34D-14 8.91D-09. 3 vectors produced by pass143 Test12= 7.80D-14 1.00D-09 XBig12= 5.99D-14 9.09D-09. 3 vectors produced by pass144 Test12= 7.80D-14 1.00D-09 XBig12= 4.62D-14 9.93D-09. 3 vectors produced by pass145 Test12= 7.80D-14 1.00D-09 XBig12= 4.80D-14 9.01D-09. 3 vectors produced by pass146 Test12= 7.80D-14 1.00D-09 XBig12= 1.05D-13 1.39D-08. 3 vectors produced by pass147 Test12= 7.80D-14 1.00D-09 XBig12= 3.02D-14 6.72D-09. 3 vectors produced by pass148 Test12= 7.80D-14 1.00D-09 XBig12= 3.46D-14 7.48D-09. 3 vectors produced by pass149 Test12= 7.80D-14 1.00D-09 XBig12= 7.86D-14 1.13D-08. 3 vectors produced by pass150 Test12= 7.80D-14 1.00D-09 XBig12= 1.82D-14 5.59D-09. 3 vectors produced by pass151 Test12= 7.80D-14 1.00D-09 XBig12= 7.27D-14 1.03D-08. 3 vectors produced by pass152 Test12= 7.80D-14 1.00D-09 XBig12= 5.29D-14 8.29D-09. 3 vectors produced by pass153 Test12= 7.80D-14 1.00D-09 XBig12= 5.45D-14 1.14D-08. 3 vectors produced by pass154 Test12= 7.80D-14 1.00D-09 XBig12= 3.51D-14 7.09D-09. 3 vectors produced by pass155 Test12= 7.80D-14 1.00D-09 XBig12= 9.67D-14 1.24D-08. 3 vectors produced by pass156 Test12= 7.80D-14 1.00D-09 XBig12= 4.12D-14 8.27D-09. 3 vectors produced by pass157 Test12= 7.80D-14 1.00D-09 XBig12= 4.91D-14 9.01D-09. 3 vectors produced by pass158 Test12= 7.80D-14 1.00D-09 XBig12= 5.05D-14 9.82D-09. 3 vectors produced by pass159 Test12= 7.80D-14 1.00D-09 XBig12= 6.64D-14 1.10D-08. 3 vectors produced by pass160 Test12= 7.80D-14 1.00D-09 XBig12= 7.16D-14 1.03D-08. 3 vectors produced by pass161 Test12= 7.80D-14 1.00D-09 XBig12= 3.28D-14 6.22D-09. 3 vectors produced by pass162 Test12= 7.80D-14 1.00D-09 XBig12= 6.19D-14 8.62D-09. 3 vectors produced by pass163 Test12= 7.80D-14 1.00D-09 XBig12= 3.88D-14 9.58D-09. 3 vectors produced by pass164 Test12= 7.80D-14 1.00D-09 XBig12= 5.64D-14 8.63D-09. 3 vectors produced by pass165 Test12= 7.80D-14 1.00D-09 XBig12= 2.39D-14 5.89D-09. 3 vectors produced by pass166 Test12= 7.80D-14 1.00D-09 XBig12= 2.82D-14 6.60D-09. 3 vectors produced by pass167 Test12= 7.80D-14 1.00D-09 XBig12= 4.58D-14 8.10D-09. 3 vectors produced by pass168 Test12= 7.80D-14 1.00D-09 XBig12= 1.59D-14 6.13D-09. 3 vectors produced by pass169 Test12= 7.80D-14 1.00D-09 XBig12= 6.45D-14 1.31D-08. 3 vectors produced by pass170 Test12= 7.80D-14 1.00D-09 XBig12= 9.25D-14 1.51D-08. 3 vectors produced by pass171 Test12= 7.80D-14 1.00D-09 XBig12= 2.96D-14 6.66D-09. 3 vectors produced by pass172 Test12= 7.80D-14 1.00D-09 XBig12= 1.94D-14 6.21D-09. 3 vectors produced by pass173 Test12= 7.80D-14 1.00D-09 XBig12= 6.33D-14 1.00D-08. 3 vectors produced by pass174 Test12= 7.80D-14 1.00D-09 XBig12= 7.27D-14 1.06D-08. 3 vectors produced by pass175 Test12= 7.80D-14 1.00D-09 XBig12= 3.12D-14 7.45D-09. 3 vectors produced by pass176 Test12= 7.80D-14 1.00D-09 XBig12= 1.79D-14 5.96D-09. 3 vectors produced by pass177 Test12= 7.80D-14 1.00D-09 XBig12= 2.78D-14 6.91D-09. 3 vectors produced by pass178 Test12= 7.80D-14 1.00D-09 XBig12= 8.28D-14 1.20D-08. 3 vectors produced by pass179 Test12= 7.80D-14 1.00D-09 XBig12= 3.09D-14 7.70D-09. 3 vectors produced by pass180 Test12= 7.80D-14 1.00D-09 XBig12= 2.92D-14 6.36D-09. 3 vectors produced by pass181 Test12= 7.80D-14 1.00D-09 XBig12= 5.51D-14 8.69D-09. 3 vectors produced by pass182 Test12= 7.80D-14 1.00D-09 XBig12= 9.03D-14 1.08D-08. 3 vectors produced by pass183 Test12= 7.80D-14 1.00D-09 XBig12= 2.53D-14 5.99D-09. 3 vectors produced by pass184 Test12= 7.80D-14 1.00D-09 XBig12= 8.71D-14 1.26D-08. 3 vectors produced by pass185 Test12= 7.80D-14 1.00D-09 XBig12= 6.44D-14 1.03D-08. 3 vectors produced by pass186 Test12= 7.80D-14 1.00D-09 XBig12= 2.70D-14 6.55D-09. 3 vectors produced by pass187 Test12= 7.80D-14 1.00D-09 XBig12= 6.41D-14 9.71D-09. 3 vectors produced by pass188 Test12= 7.80D-14 1.00D-09 XBig12= 5.08D-14 8.60D-09. 3 vectors produced by pass189 Test12= 7.80D-14 1.00D-09 XBig12= 5.92D-14 1.00D-08. 3 vectors produced by pass190 Test12= 7.80D-14 1.00D-09 XBig12= 4.58D-14 9.84D-09. 3 vectors produced by pass191 Test12= 7.80D-14 1.00D-09 XBig12= 7.92D-14 9.67D-09. 3 vectors produced by pass192 Test12= 7.80D-14 1.00D-09 XBig12= 4.31D-14 8.12D-09. 3 vectors produced by pass193 Test12= 7.80D-14 1.00D-09 XBig12= 4.48D-14 8.48D-09. 3 vectors produced by pass194 Test12= 7.80D-14 1.00D-09 XBig12= 1.95D-14 5.73D-09. 3 vectors produced by pass195 Test12= 7.80D-14 1.00D-09 XBig12= 8.76D-14 1.07D-08. 3 vectors produced by pass196 Test12= 7.80D-14 1.00D-09 XBig12= 3.35D-14 7.20D-09. 3 vectors produced by pass197 Test12= 7.80D-14 1.00D-09 XBig12= 5.02D-14 9.13D-09. 2 vectors produced by pass198 Test12= 7.80D-14 1.00D-09 XBig12= 1.75D-14 4.98D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 1516 with 147 vectors. Isotropic polarizability for W= 0.000000 437.70 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 -- -88.89699 -24.71176 -24.70683 -19.13431 -14.42241 Alpha occ. eigenvalues -- -14.36175 -14.32880 -14.32854 -14.32617 -10.28498 Alpha occ. eigenvalues -- -10.28102 -10.27322 -10.25729 -10.25495 -10.23960 Alpha occ. eigenvalues -- -10.23824 -10.22997 -10.22971 -10.22841 -10.21762 Alpha occ. eigenvalues -- -10.21568 -10.21135 -10.20848 -10.20628 -10.20566 Alpha occ. eigenvalues -- -10.20246 -10.20093 -10.19835 -10.19579 -10.19464 Alpha occ. eigenvalues -- -10.16880 -7.98323 -5.94581 -5.94217 -5.93965 Alpha occ. eigenvalues -- -1.24923 -1.24469 -1.10481 -1.04828 -0.98529 Alpha occ. eigenvalues -- -0.93088 -0.92741 -0.89313 -0.88988 -0.86712 Alpha occ. eigenvalues -- -0.83530 -0.81643 -0.81027 -0.78472 -0.77830 Alpha occ. eigenvalues -- -0.77589 -0.75761 -0.73936 -0.68481 -0.66945 Alpha occ. eigenvalues -- -0.65263 -0.65088 -0.65018 -0.63850 -0.62034 Alpha occ. eigenvalues -- -0.61401 -0.59969 -0.58213 -0.57229 -0.55916 Alpha occ. eigenvalues -- -0.55392 -0.54752 -0.53561 -0.52755 -0.51281 Alpha occ. eigenvalues -- -0.50938 -0.49887 -0.49132 -0.48804 -0.48363 Alpha occ. eigenvalues -- -0.47751 -0.46994 -0.46452 -0.46043 -0.45317 Alpha occ. eigenvalues -- -0.45178 -0.44753 -0.44563 -0.44157 -0.43802 Alpha occ. eigenvalues -- -0.42598 -0.41568 -0.41408 -0.40768 -0.40170 Alpha occ. eigenvalues -- -0.39300 -0.39021 -0.38405 -0.38209 -0.37893 Alpha occ. eigenvalues -- -0.37623 -0.37451 -0.37134 -0.36608 -0.36046 Alpha occ. eigenvalues -- -0.35210 -0.34088 -0.31799 -0.30870 -0.30700 Alpha occ. eigenvalues -- -0.30462 -0.29579 -0.29033 -0.28627 -0.28243 Alpha occ. eigenvalues -- -0.27853 -0.26644 -0.24034 Alpha virt. eigenvalues -- -0.07958 -0.04760 -0.03730 -0.03184 -0.02585 Alpha virt. eigenvalues -- -0.02408 -0.01056 -0.00925 -0.00025 0.00349 Alpha virt. eigenvalues -- 0.00736 0.00771 0.01155 0.01341 0.01426 Alpha virt. eigenvalues -- 0.01690 0.02242 0.02419 0.02559 0.02684 Alpha virt. eigenvalues -- 0.03222 0.03325 0.03995 0.04398 0.04578 Alpha virt. eigenvalues -- 0.04773 0.05028 0.05138 0.05328 0.05958 Alpha virt. eigenvalues -- 0.06388 0.06758 0.06827 0.07378 0.07530 Alpha virt. eigenvalues -- 0.07643 0.07742 0.08216 0.08522 0.08869 Alpha virt. eigenvalues -- 0.09138 0.09342 0.09572 0.09841 0.10448 Alpha virt. eigenvalues -- 0.10546 0.10596 0.10826 0.11142 0.11308 Alpha virt. eigenvalues -- 0.11512 0.11740 0.11875 0.12020 0.12241 Alpha virt. eigenvalues -- 0.12515 0.12587 0.12626 0.12773 0.12871 Alpha virt. eigenvalues -- 0.12992 0.13181 0.13333 0.13661 0.13831 Alpha virt. eigenvalues -- 0.13877 0.14052 0.14371 0.14520 0.14678 Alpha virt. eigenvalues -- 0.14969 0.15228 0.15425 0.15669 0.15833 Alpha virt. eigenvalues -- 0.16069 0.16322 0.16513 0.16702 0.16835 Alpha virt. eigenvalues -- 0.16867 0.17292 0.17435 0.17614 0.17806 Alpha virt. eigenvalues -- 0.18011 0.18170 0.18406 0.18710 0.19069 Alpha virt. eigenvalues -- 0.19225 0.19344 0.19618 0.19766 0.19825 Alpha virt. eigenvalues -- 0.20434 0.20602 0.20818 0.20981 0.21258 Alpha virt. eigenvalues -- 0.21512 0.21600 0.22245 0.22506 0.22636 Alpha virt. eigenvalues -- 0.22777 0.22944 0.23158 0.23336 0.23695 Alpha virt. eigenvalues -- 0.23960 0.24063 0.24183 0.24511 0.24607 Alpha virt. eigenvalues -- 0.24757 0.25188 0.25625 0.25777 0.25841 Alpha virt. eigenvalues -- 0.26073 0.26305 0.26409 0.26443 0.26898 Alpha virt. eigenvalues -- 0.27083 0.27212 0.27530 0.27755 0.27971 Alpha virt. eigenvalues -- 0.28097 0.28273 0.28473 0.28841 0.29175 Alpha virt. eigenvalues -- 0.29378 0.29662 0.29759 0.30233 0.30458 Alpha virt. eigenvalues -- 0.30718 0.30874 0.31121 0.31389 0.31542 Alpha virt. eigenvalues -- 0.31956 0.32223 0.32592 0.32815 0.33099 Alpha virt. eigenvalues -- 0.33251 0.33601 0.33875 0.34460 0.34526 Alpha virt. eigenvalues -- 0.34914 0.35017 0.35337 0.36007 0.36126 Alpha virt. eigenvalues -- 0.36473 0.36643 0.36790 0.36910 0.37433 Alpha virt. eigenvalues -- 0.38159 0.38241 0.38780 0.39154 0.39499 Alpha virt. eigenvalues -- 0.40120 0.40262 0.40685 0.40926 0.41485 Alpha virt. eigenvalues -- 0.41593 0.41893 0.42190 0.42977 0.43255 Alpha virt. eigenvalues -- 0.43684 0.43857 0.44410 0.44435 0.44946 Alpha virt. eigenvalues -- 0.45122 0.45770 0.46712 0.46939 0.47380 Alpha virt. eigenvalues -- 0.47731 0.48033 0.48401 0.49975 0.50032 Alpha virt. eigenvalues -- 0.50593 0.51071 0.51771 0.52769 0.53781 Alpha virt. eigenvalues -- 0.54121 0.54608 0.55358 0.55715 0.56127 Alpha virt. eigenvalues -- 0.56722 0.57095 0.57523 0.58028 0.58387 Alpha virt. eigenvalues -- 0.58689 0.59202 0.59733 0.59935 0.60232 Alpha virt. eigenvalues -- 0.60665 0.61135 0.61755 0.62064 0.62572 Alpha virt. eigenvalues -- 0.63202 0.63283 0.63698 0.63867 0.64154 Alpha virt. eigenvalues -- 0.64538 0.64651 0.65588 0.65707 0.66091 Alpha virt. eigenvalues -- 0.66489 0.67331 0.67985 0.68252 0.68895 Alpha virt. eigenvalues -- 0.69099 0.69362 0.69878 0.70425 0.70454 Alpha virt. eigenvalues -- 0.70955 0.71377 0.71961 0.72380 0.72700 Alpha virt. eigenvalues -- 0.72987 0.73265 0.74134 0.74325 0.75208 Alpha virt. eigenvalues -- 0.75535 0.75925 0.76442 0.76633 0.77315 Alpha virt. eigenvalues -- 0.77537 0.77697 0.78376 0.78697 0.78930 Alpha virt. eigenvalues -- 0.79465 0.80197 0.80593 0.80837 0.81687 Alpha virt. eigenvalues -- 0.82494 0.82631 0.83093 0.83712 0.84644 Alpha virt. eigenvalues -- 0.84717 0.86546 0.86611 0.87382 0.87606 Alpha virt. eigenvalues -- 0.88018 0.88285 0.88610 0.89427 0.89480 Alpha virt. eigenvalues -- 0.89793 0.90185 0.90247 0.90994 0.91512 Alpha virt. eigenvalues -- 0.91918 0.92005 0.92795 0.93353 0.93754 Alpha virt. eigenvalues -- 0.94351 0.94631 0.95234 0.95701 0.95925 Alpha virt. eigenvalues -- 0.96610 0.97127 0.97681 0.97886 0.98145 Alpha virt. eigenvalues -- 0.98659 0.99367 0.99786 1.00756 1.01156 Alpha virt. eigenvalues -- 1.01534 1.01796 1.02641 1.03402 1.03516 Alpha virt. eigenvalues -- 1.04082 1.04930 1.05555 1.05837 1.06018 Alpha virt. eigenvalues -- 1.06418 1.06742 1.07063 1.08062 1.08747 Alpha virt. eigenvalues -- 1.09461 1.10406 1.10564 1.11674 1.12543 Alpha virt. eigenvalues -- 1.13207 1.14003 1.14637 1.15796 1.16624 Alpha virt. eigenvalues -- 1.17671 1.17892 1.18210 1.19173 1.21174 Alpha virt. eigenvalues -- 1.21579 1.23650 1.23865 1.25367 1.27282 Alpha virt. eigenvalues -- 1.27455 1.28080 1.29491 1.29803 1.30320 Alpha virt. eigenvalues -- 1.30679 1.31783 1.32393 1.33810 1.34547 Alpha virt. eigenvalues -- 1.35425 1.36866 1.37602 1.37802 1.39282 Alpha virt. eigenvalues -- 1.39878 1.41442 1.43472 1.44148 1.44343 Alpha virt. eigenvalues -- 1.45137 1.45882 1.46774 1.47583 1.48496 Alpha virt. eigenvalues -- 1.49364 1.49731 1.50144 1.50615 1.51031 Alpha virt. eigenvalues -- 1.51861 1.51921 1.51995 1.52521 1.53113 Alpha virt. eigenvalues -- 1.54192 1.54935 1.55144 1.55570 1.56051 Alpha virt. eigenvalues -- 1.56735 1.57434 1.58279 1.58941 1.59695 Alpha virt. eigenvalues -- 1.60132 1.60662 1.61253 1.61763 1.62256 Alpha virt. eigenvalues -- 1.63067 1.63584 1.65120 1.65566 1.66886 Alpha virt. eigenvalues -- 1.67288 1.67995 1.68345 1.68416 1.68744 Alpha virt. eigenvalues -- 1.69758 1.69940 1.70924 1.71764 1.72464 Alpha virt. eigenvalues -- 1.73235 1.73983 1.74157 1.74698 1.75410 Alpha virt. eigenvalues -- 1.75689 1.76066 1.76275 1.77693 1.78372 Alpha virt. eigenvalues -- 1.78950 1.79448 1.80615 1.81353 1.81936 Alpha virt. eigenvalues -- 1.82982 1.83615 1.84551 1.85928 1.87825 Alpha virt. eigenvalues -- 1.88267 1.89233 1.89381 1.89973 1.90891 Alpha virt. eigenvalues -- 1.91287 1.92220 1.93134 1.93601 1.94406 Alpha virt. eigenvalues -- 1.95029 1.95594 1.95835 1.96115 1.96850 Alpha virt. eigenvalues -- 1.97466 1.98373 1.98807 1.99360 1.99531 Alpha virt. eigenvalues -- 2.00080 2.01322 2.01781 2.03527 2.04776 Alpha virt. eigenvalues -- 2.05088 2.06326 2.07230 2.08042 2.08198 Alpha virt. eigenvalues -- 2.09065 2.09188 2.09750 2.10395 2.11699 Alpha virt. eigenvalues -- 2.12121 2.12580 2.13851 2.14477 2.15239 Alpha virt. eigenvalues -- 2.16552 2.17459 2.19754 2.21206 2.21361 Alpha virt. eigenvalues -- 2.22695 2.23739 2.24884 2.27162 2.28457 Alpha virt. eigenvalues -- 2.29143 2.31383 2.31775 2.32402 2.33448 Alpha virt. eigenvalues -- 2.34314 2.35263 2.35479 2.36241 2.38248 Alpha virt. eigenvalues -- 2.39782 2.41106 2.43463 2.43676 2.44600 Alpha virt. eigenvalues -- 2.45061 2.45719 2.46274 2.46893 2.47576 Alpha virt. eigenvalues -- 2.49559 2.51798 2.52891 2.55127 2.55804 Alpha virt. eigenvalues -- 2.58374 2.59370 2.60029 2.60238 2.60978 Alpha virt. eigenvalues -- 2.62160 2.62308 2.63135 2.63635 2.64310 Alpha virt. eigenvalues -- 2.65648 2.66499 2.67482 2.68601 2.69219 Alpha virt. eigenvalues -- 2.70112 2.71233 2.71336 2.71621 2.72496 Alpha virt. eigenvalues -- 2.72794 2.73675 2.74378 2.75014 2.75878 Alpha virt. eigenvalues -- 2.76484 2.76854 2.77953 2.78986 2.79500 Alpha virt. eigenvalues -- 2.79931 2.80493 2.81237 2.81756 2.82405 Alpha virt. eigenvalues -- 2.82657 2.84104 2.84586 2.85076 2.86151 Alpha virt. eigenvalues -- 2.86471 2.87261 2.88760 2.89832 2.90479 Alpha virt. eigenvalues -- 2.91207 2.91575 2.92609 2.93267 2.95318 Alpha virt. eigenvalues -- 2.95462 2.96098 2.97532 2.97873 2.98228 Alpha virt. eigenvalues -- 2.98943 3.01369 3.02732 3.03917 3.05493 Alpha virt. eigenvalues -- 3.06164 3.07651 3.08369 3.09085 3.10163 Alpha virt. eigenvalues -- 3.11791 3.13072 3.13941 3.14571 3.15520 Alpha virt. eigenvalues -- 3.17247 3.18875 3.19640 3.20324 3.20670 Alpha virt. eigenvalues -- 3.22890 3.25769 3.26314 3.27418 3.29953 Alpha virt. eigenvalues -- 3.33597 3.35464 3.37061 3.39544 3.42969 Alpha virt. eigenvalues -- 3.43444 3.47472 3.50267 3.51970 3.53788 Alpha virt. eigenvalues -- 3.54620 3.55940 3.57254 3.58096 3.61429 Alpha virt. eigenvalues -- 3.63726 3.67475 3.68799 3.71322 3.74334 Alpha virt. eigenvalues -- 3.77307 3.78170 3.78933 3.81441 3.82149 Alpha virt. eigenvalues -- 3.82856 3.84492 3.84676 3.89112 3.90999 Alpha virt. eigenvalues -- 3.91897 3.92593 3.93861 3.95408 3.96632 Alpha virt. eigenvalues -- 3.97193 3.99250 4.00342 4.01653 4.03219 Alpha virt. eigenvalues -- 4.04967 4.06159 4.07931 4.10240 4.11139 Alpha virt. eigenvalues -- 4.12471 4.15691 4.16652 4.19495 4.20626 Alpha virt. eigenvalues -- 4.23834 4.27982 4.33614 4.47100 4.47864 Alpha virt. eigenvalues -- 4.58886 4.60808 4.66237 4.80356 4.81433 Alpha virt. eigenvalues -- 4.82556 4.85714 4.87826 5.07455 5.09567 Alpha virt. eigenvalues -- 5.23638 5.42913 5.49854 5.71440 6.32249 Alpha virt. eigenvalues -- 6.39103 6.43144 6.51973 6.70636 6.80226 Alpha virt. eigenvalues -- 8.06974 17.31452 17.52235 17.54794 23.55678 Alpha virt. eigenvalues -- 23.58841 23.75848 23.77318 23.86080 23.86592 Alpha virt. eigenvalues -- 23.89021 23.90037 23.92465 23.93076 23.93925 Alpha virt. eigenvalues -- 23.94166 23.97485 24.00768 24.01078 24.06004 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0.118305 13 C -0.154145 -0.354741 -0.001598 -0.373722 0.034530 -0.060338 14 C 0.038873 0.008317 -0.000247 -0.032108 -0.055480 0.214032 15 C -3.783541 -0.002318 -0.000032 -0.169448 0.042407 -0.679668 16 C -0.102295 0.709542 -0.026309 -0.035006 0.594136 -0.045589 17 C 0.073375 0.064576 -0.062179 0.138463 0.458342 0.010386 18 C 3.801485 0.003965 0.000000 -0.036785 -0.001982 0.732065 19 C -0.071839 -0.079052 -0.226999 0.064796 0.053024 -0.005308 20 C 0.026658 0.005068 -0.214381 0.132466 -0.054422 0.006018 21 C 0.008937 -0.003538 -0.000601 -0.013629 -0.029778 0.005593 22 C -4.363412 -0.001799 -0.000001 -0.002776 -0.003491 -0.618629 23 C -0.009117 0.056011 0.583546 0.009417 0.106227 -0.001823 24 C 0.300640 0.000379 0.000000 -0.009033 -0.004992 -0.458467 25 C -0.002478 -0.000460 0.000093 0.003175 -0.184297 0.001691 26 C -0.683168 0.000100 -0.000000 -0.002348 -0.001857 -0.318907 27 C 0.939909 -0.000240 0.000000 0.003559 0.005626 0.623694 28 C -0.223091 0.000005 -0.000000 -0.000439 -0.000417 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0.000097 45 H 0.042794 0.000000 -0.000000 0.000042 -0.000104 0.002559 46 H 0.016054 -0.000023 0.000000 0.001839 -0.001100 0.039247 47 H -0.002216 0.000000 0.000000 -0.000002 0.000003 -0.000132 48 H -0.000880 0.000000 -0.000000 -0.000120 -0.000038 -0.001562 7 8 9 10 11 12 1 S -0.013651 -0.000138 0.000031 -0.528252 0.223282 0.516033 2 F -0.003412 0.000085 -0.000000 -0.080946 -0.051465 -0.114069 3 F -0.000072 0.000029 0.000000 0.002609 0.001435 0.001008 4 O 0.056460 -0.000647 -0.000000 0.672837 -0.132589 -0.241317 5 N 0.232598 0.034360 -0.000000 -0.662106 -0.199209 -1.315866 6 N -0.006495 -0.000487 -0.000009 -0.192922 -0.358792 0.118305 7 N 6.964529 -0.028848 -0.000000 -0.068579 -0.124588 -0.432460 8 N -0.028848 6.679287 -0.000000 0.001987 -0.002424 -0.020174 9 N -0.000000 -0.000000 6.997475 -0.000006 0.000032 0.000002 10 C -0.068579 0.001987 -0.000006 30.608055 -5.811198 -6.818792 11 C -0.124588 -0.002424 0.000032 -5.811198 14.175856 1.663363 12 C -0.432460 -0.020174 0.000002 -6.818792 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C 0.000424 0.000977 0.000201 -0.244523 -0.000118 -2.609637 30 C -0.000066 0.000115 -0.000084 -0.095350 0.000001 0.579354 31 C -0.000000 0.000012 -0.000029 -0.043676 -0.000000 -2.288657 32 H 0.398157 0.035537 -0.001986 -0.004331 -0.006814 0.028401 33 H -0.017962 0.008570 -0.025509 0.045407 0.013281 0.018568 34 H -0.036938 -0.001195 0.007506 0.049143 -0.001850 0.000010 35 H -0.005402 0.003219 -0.000181 -0.003226 0.001302 0.013766 36 H -0.043445 -0.054858 -0.001886 -0.001431 0.045389 -0.001407 37 H 0.015102 0.002205 0.000745 -0.012534 -0.005321 -0.004753 38 H -0.023872 0.039175 0.001006 0.007028 0.013530 -0.009052 39 H 0.105794 -0.141794 0.008715 -0.001211 0.023259 -0.000993 40 H 0.771894 -0.045732 -0.001090 -0.000364 -0.293114 -0.000031 41 H -0.084060 0.552087 -0.000123 0.000089 -0.229181 0.000009 42 H 0.007043 -0.001173 0.440296 -0.001831 0.005257 -0.000251 43 H -0.000617 -0.000154 -0.000716 0.573476 0.000067 -0.031456 44 H 0.000316 -0.002393 0.025768 -0.000025 -0.000119 0.000152 45 H 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0.087008 -0.014514 -0.002442 -0.001597 0.003444 0.001432 14 C -0.000550 -0.080694 0.065115 -0.012422 0.038356 -0.006765 15 C -0.019915 -1.158186 -0.567477 0.029096 0.040463 -0.007270 16 C -0.028089 0.006462 -0.010972 -0.000603 -0.002288 -0.000801 17 C 0.009523 0.001309 0.013640 0.000493 0.008241 0.000828 18 C 0.004635 -0.527588 0.631199 -0.199974 -0.269691 -0.449722 19 C 0.009261 0.000402 -0.000245 -0.000031 0.000424 -0.000066 20 C -0.036822 -0.000449 0.004896 -0.000007 0.000977 0.000115 21 C -0.076151 -0.000000 0.003337 -0.000145 0.000201 -0.000084 22 C 0.003285 2.043015 -2.557132 -0.409213 -0.244523 -0.095350 23 C 0.016171 0.000113 -0.000457 0.000006 -0.000118 0.000001 24 C 0.001746 0.581788 0.535914 -2.193794 -2.609637 0.579354 25 C 5.350927 0.000694 -0.002010 0.000087 -0.000729 -0.000042 26 C 0.000694 9.067342 -1.816491 0.878068 -1.011175 -0.010682 27 C -0.002010 -1.816491 9.654781 -0.236522 -0.609772 -0.358894 28 C 0.000087 0.878068 -0.236522 10.679792 -2.575666 -0.108565 29 C -0.000729 -1.011175 -0.609772 -2.575666 12.954898 0.679940 30 C -0.000042 -0.010682 -0.358894 -0.108565 0.679940 14.635742 31 C 0.000008 -0.871421 -0.389025 0.834272 -0.570867 -11.752972 32 H -0.001910 0.028679 -0.042336 0.001847 -0.010654 -0.002508 33 H -0.006148 0.008387 -0.030045 0.003092 -0.013374 0.001164 34 H -0.011898 -0.003606 -0.003105 -0.000235 -0.000789 0.000072 35 H -0.000045 0.006813 -0.006851 0.001403 -0.015352 0.000154 36 H 0.000971 0.000080 0.001572 -0.000190 0.000508 -0.000148 37 H -0.000133 -0.003192 0.011254 -0.000406 0.005132 0.000979 38 H -0.011149 -0.002383 0.003702 -0.000375 0.000926 0.001152 39 H 0.002539 -0.000031 0.001105 -0.000051 0.000932 -0.000017 40 H 0.000043 -0.000027 0.000058 -0.000001 0.000011 0.000000 41 H -0.002215 -0.000003 -0.000003 -0.000000 -0.000002 0.000001 42 H 0.026643 -0.000003 0.000098 -0.000018 0.000017 -0.000019 43 H 0.000047 -0.002420 -0.065562 -0.027628 -0.009205 -0.004323 44 H 0.436211 0.000018 -0.000098 0.000008 -0.000093 -0.000006 45 H 0.000006 0.391903 0.011524 0.094547 -0.044205 -0.031596 46 H 0.000112 -0.033590 0.424732 -0.042183 0.220667 -0.059534 47 H 0.000000 -0.007866 0.012103 0.238205 0.079323 0.026814 48 H 0.000003 0.029539 0.018025 0.058722 0.217222 -0.001420 31 32 33 34 35 36 1 S -0.016176 -0.110426 -0.072379 -0.075839 0.014833 -0.011798 2 F 0.000000 0.001575 0.000571 -0.024275 0.000196 0.001127 3 F -0.000000 0.000043 0.000006 -0.000237 0.000014 -0.000660 4 O 0.000051 0.016764 0.009354 0.001983 -0.006341 0.006016 5 N 0.000030 -0.007809 0.140547 -0.051632 -0.002519 0.008986 6 N -0.001552 -0.017793 -0.027840 -0.016369 -0.011230 0.032212 7 N 0.000018 0.010658 -0.002153 0.016990 0.002632 0.001922 8 N 0.000000 -0.000156 0.011572 0.003873 -0.000008 -0.000075 9 N -0.769869 0.000001 0.000001 -0.000000 0.000003 0.000000 10 C 0.004548 -0.833274 0.122610 -0.023024 -0.011393 0.109213 11 C -0.008323 0.747601 -0.101243 0.012926 0.054017 -0.291121 12 C -0.001447 0.181706 0.023103 0.287993 0.005883 -0.116035 13 C 0.000300 -0.614974 0.018960 0.070027 -0.056819 0.195141 14 C -0.000655 -0.274627 -0.037063 0.007624 0.369541 0.509183 15 C 0.064928 0.283856 -0.026363 0.179059 -0.026444 -0.152651 16 C -0.000107 0.026569 0.032982 0.049040 0.003671 0.059259 17 C 0.000225 -0.062964 0.090791 -0.078625 0.014299 0.065439 18 C 0.297040 0.280386 -0.070279 -0.101107 0.032028 0.010537 19 C -0.000000 0.398157 -0.017962 -0.036938 -0.005402 -0.043445 20 C 0.000012 0.035537 0.008570 -0.001195 0.003219 -0.054858 21 C -0.000029 -0.001986 -0.025509 0.007506 -0.000181 -0.001886 22 C -0.043676 -0.004331 0.045407 0.049143 -0.003226 -0.001431 23 C -0.000000 -0.006814 0.013281 -0.001850 0.001302 0.045389 24 C -2.288657 0.028401 0.018568 0.000010 0.013766 -0.001407 25 C 0.000008 -0.001910 -0.006148 -0.011898 -0.000045 0.000971 26 C -0.871421 0.028679 0.008387 -0.003606 0.006813 0.000080 27 C -0.389025 -0.042336 -0.030045 -0.003105 -0.006851 0.001572 28 C 0.834272 0.001847 0.003092 -0.000235 0.001403 -0.000190 29 C -0.570867 -0.010654 -0.013374 -0.000789 -0.015352 0.000508 30 C -11.752972 -0.002508 0.001164 0.000072 0.000154 -0.000148 31 C 23.485098 -0.000358 0.000075 0.000053 -0.000600 -0.000041 32 H -0.000358 0.758434 -0.010359 -0.012743 0.008193 -0.030773 33 H 0.000075 -0.010359 0.612918 -0.043474 -0.000313 0.005132 34 H 0.000053 -0.012743 -0.043474 0.554519 -0.000657 -0.001508 35 H -0.000600 0.008193 -0.000313 -0.000657 0.490144 -0.033122 36 H -0.000041 -0.030773 0.005132 -0.001508 -0.033122 0.587658 37 H 0.000264 -0.011956 -0.002661 0.001293 -0.026644 -0.040764 38 H 0.000094 -0.008153 0.000421 0.005391 0.003838 -0.003707 39 H -0.000001 -0.000496 0.002695 -0.002733 -0.003976 0.002110 40 H 0.000000 -0.003031 -0.000067 -0.000273 -0.000030 -0.000954 41 H 0.000000 0.001799 -0.000433 0.001139 0.000494 -0.003163 42 H -0.000003 0.002037 -0.002053 -0.017276 0.000031 -0.000357 43 H -0.000502 0.000087 -0.001812 0.002548 -0.000249 0.000202 44 H 0.000001 -0.000198 -0.000358 0.000405 -0.000018 0.000046 45 H 0.050147 0.000235 -0.000961 -0.000317 0.000186 -0.000054 46 H 0.064381 -0.001794 -0.004901 -0.000298 -0.004671 -0.000602 47 H -0.129312 0.000021 0.000035 0.000011 -0.000039 0.000002 48 H -0.125454 0.000111 -0.000018 0.000008 0.000455 0.000054 37 38 39 40 41 42 1 S 0.016678 0.000488 -0.000200 0.001143 -0.000161 0.004335 2 F -0.000663 -0.000186 0.000966 -0.014541 0.000564 -0.000092 3 F 0.000002 -0.000095 0.000869 -0.017716 -0.023032 -0.000096 4 O -0.002264 0.196888 0.022234 -0.000105 -0.000319 0.000274 5 N -0.001299 -0.038681 0.003068 -0.001163 -0.002588 -0.108284 6 N -0.006729 -0.010433 0.002719 -0.000116 -0.000051 0.000176 7 N -0.002471 0.018309 -0.015615 -0.001716 -0.000576 -0.000415 8 N 0.000017 0.005662 -0.000634 0.000231 0.000140 -0.055643 9 N -0.000001 0.000000 0.000000 -0.000000 -0.000000 0.000000 10 C -0.169637 0.095941 -0.061637 0.024357 0.045260 -0.019687 11 C 0.016919 -0.052747 0.054452 -0.000387 0.007881 0.004816 12 C 0.021690 -0.108130 -0.003675 0.006882 0.024993 0.050736 13 C -0.038095 0.070084 -0.107438 0.053942 0.002466 -0.019098 14 C 0.429879 0.022818 0.001116 0.006474 0.000109 -0.000787 15 C 0.126622 0.053809 0.020191 -0.009229 0.005029 -0.001139 16 C -0.000187 0.012887 0.049683 -0.276774 -0.011788 0.014318 17 C -0.024636 0.013196 0.350104 0.046894 0.003399 -0.005304 18 C -0.021883 -0.044186 0.005818 -0.000839 -0.000213 0.003746 19 C 0.015102 -0.023872 0.105794 0.771894 -0.084060 0.007043 20 C 0.002205 0.039175 -0.141794 -0.045732 0.552087 -0.001173 21 C 0.000745 0.001006 0.008715 -0.001090 -0.000123 0.440296 22 C -0.012534 0.007028 -0.001211 -0.000364 0.000089 -0.001831 23 C -0.005321 0.013530 0.023259 -0.293114 -0.229181 0.005257 24 C -0.004753 -0.009052 -0.000993 -0.000031 0.000009 -0.000251 25 C -0.000133 -0.011149 0.002539 0.000043 -0.002215 0.026643 26 C -0.003192 -0.002383 -0.000031 -0.000027 -0.000003 -0.000003 27 C 0.011254 0.003702 0.001105 0.000058 -0.000003 0.000098 28 C -0.000406 -0.000375 -0.000051 -0.000001 -0.000000 -0.000018 29 C 0.005132 0.000926 0.000932 0.000011 -0.000002 0.000017 30 C 0.000979 0.001152 -0.000017 0.000000 0.000001 -0.000019 31 C 0.000264 0.000094 -0.000001 0.000000 0.000000 -0.000003 32 H -0.011956 -0.008153 -0.000496 -0.003031 0.001799 0.002037 33 H -0.002661 0.000421 0.002695 -0.000067 -0.000433 -0.002053 34 H 0.001293 0.005391 -0.002733 -0.000273 0.001139 -0.017276 35 H -0.026644 0.003838 -0.003976 -0.000030 0.000494 0.000031 36 H -0.040764 -0.003707 0.002110 -0.000954 -0.003163 -0.000357 37 H 0.552609 -0.001150 0.001293 0.000229 0.000153 -0.000039 38 H -0.001150 0.428485 -0.009222 0.000000 0.000770 0.000563 39 H 0.001293 -0.009222 0.490100 0.002224 -0.018609 0.000644 40 H 0.000229 0.000000 0.002224 0.487138 -0.001913 -0.000357 41 H 0.000153 0.000770 -0.018609 -0.001913 0.486157 -0.000311 42 H -0.000039 0.000563 0.000644 -0.000357 -0.000311 0.468178 43 H -0.000963 0.000001 -0.000025 -0.000012 0.000001 -0.000044 44 H 0.000018 -0.001080 0.000067 0.000011 -0.000100 0.000244 45 H 0.000216 0.000037 0.000008 0.000000 -0.000000 0.000008 46 H 0.002116 -0.004470 0.000484 -0.000001 -0.000031 0.000032 47 H -0.000020 -0.000019 0.000000 0.000000 0.000000 -0.000000 48 H -0.000117 0.000132 -0.000007 0.000000 0.000000 0.000000 43 44 45 46 47 48 1 S -0.133910 -0.000029 0.042794 0.016054 -0.002216 -0.000880 2 F -0.000037 0.000029 0.000000 -0.000023 0.000000 0.000000 3 F -0.000000 0.000002 -0.000000 0.000000 0.000000 -0.000000 4 O -0.000267 -0.000983 0.000042 0.001839 -0.000002 -0.000120 5 N -0.000926 0.000364 -0.000104 -0.001100 0.000003 -0.000038 6 N -0.009325 0.000097 0.002559 0.039247 -0.000132 -0.001562 7 N 0.000109 -0.064253 0.000048 -0.001341 -0.000003 0.000016 8 N 0.000008 -0.066281 -0.000003 -0.000022 0.000000 -0.000000 9 N 0.000026 -0.000000 -0.000719 -0.001088 0.001856 0.002864 10 C 0.003199 0.019589 0.004278 0.010749 -0.000172 0.000156 11 C -0.020704 0.001705 0.000788 -0.009865 0.000041 0.001277 12 C -0.001677 -0.012243 -0.001363 0.001226 0.000083 -0.000385 13 C 0.004739 0.001192 0.000042 -0.006698 0.000002 0.000135 14 C 0.003045 0.000545 -0.000518 -0.000804 0.000031 0.000826 15 C 0.154858 -0.000312 -0.045845 -0.008290 0.003115 -0.003229 16 C 0.000069 -0.002357 0.000023 -0.006134 -0.000000 0.000101 17 C -0.001832 -0.003700 0.000133 0.006077 -0.000005 -0.000261 18 C -0.181581 0.000320 0.009655 -0.038348 -0.007809 0.001625 19 C -0.000617 0.000316 0.000014 -0.000048 0.000001 0.000006 20 C -0.000154 -0.002393 -0.000007 0.001448 -0.000000 -0.000055 21 C -0.000716 0.025768 0.000029 0.000093 -0.000000 -0.000000 22 C 0.573476 -0.000025 -0.070711 0.006840 0.022449 0.001446 23 C 0.000067 -0.000119 -0.000002 -0.000068 -0.000000 -0.000001 24 C -0.031456 0.000152 -0.031004 -0.211382 0.052642 0.088176 25 C 0.000047 0.436211 0.000006 0.000112 0.000000 0.000003 26 C -0.002420 0.000018 0.391903 -0.033590 -0.007866 0.029539 27 C -0.065562 -0.000098 0.011524 0.424732 0.012103 0.018025 28 C -0.027628 0.000008 0.094547 -0.042183 0.238205 0.058722 29 C -0.009205 -0.000093 -0.044205 0.220667 0.079323 0.217222 30 C -0.004323 -0.000006 -0.031596 -0.059534 0.026814 -0.001420 31 C -0.000502 0.000001 0.050147 0.064381 -0.129312 -0.125454 32 H 0.000087 -0.000198 0.000235 -0.001794 0.000021 0.000111 33 H -0.001812 -0.000358 -0.000961 -0.004901 0.000035 -0.000018 34 H 0.002548 0.000405 -0.000317 -0.000298 0.000011 0.000008 35 H -0.000249 -0.000018 0.000186 -0.004671 -0.000039 0.000455 36 H 0.000202 0.000046 -0.000054 -0.000602 0.000002 0.000054 37 H -0.000963 0.000018 0.000216 0.002116 -0.000020 -0.000117 38 H 0.000001 -0.001080 0.000037 -0.004470 -0.000019 0.000132 39 H -0.000025 0.000067 0.000008 0.000484 0.000000 -0.000007 40 H -0.000012 0.000011 0.000000 -0.000001 0.000000 0.000000 41 H 0.000001 -0.000100 -0.000000 -0.000031 0.000000 0.000000 42 H -0.000044 0.000244 0.000008 0.000032 -0.000000 0.000000 43 H 0.423726 -0.000000 -0.023112 0.000865 0.004839 -0.000198 44 H -0.000000 0.462252 -0.000000 0.000010 0.000000 0.000001 45 H -0.023112 -0.000000 0.571781 -0.006657 -0.033494 0.003663 46 H 0.000865 0.000010 -0.006657 0.536312 0.003812 -0.031683 47 H 0.004839 0.000000 -0.033494 0.003812 0.498123 -0.004196 48 H -0.000198 0.000001 0.003663 -0.031683 -0.004196 0.501427 Mulliken charges: 1 1 S -0.134240 2 F -0.119063 3 F -0.181765 4 O -0.190499 5 N 0.188962 6 N 0.310377 7 N -0.168815 8 N -0.218607 9 N -0.254056 10 C 1.029479 11 C 0.029235 12 C -1.163446 13 C 0.820559 14 C -0.898905 15 C 0.308860 16 C -1.325375 17 C 0.030641 18 C -0.158105 19 C 0.299643 20 C -0.182967 21 C -0.010047 22 C -0.111062 23 C -0.813902 24 C 1.096817 25 C -0.090020 26 C -0.511228 27 C -0.232899 28 C -0.735808 29 C -0.746077 30 C 2.057384 31 C -1.830497 32 H 0.259730 33 H 0.327527 34 H 0.258391 35 H 0.189013 36 H 0.147992 37 H 0.173100 38 H 0.332757 39 H 0.215178 40 H 0.268054 41 H 0.246335 42 H 0.204791 43 H 0.347341 44 H 0.205276 45 H 0.106005 46 H 0.138531 47 H 0.241774 48 H 0.243633 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.134240 2 F -0.119063 3 F -0.181765 4 O 0.142258 5 N 0.188962 6 N 0.310377 7 N -0.168815 8 N -0.218607 9 N -0.254056 10 C 1.029479 11 C 0.288965 12 C -0.577528 13 C 0.820559 14 C -0.388801 15 C 0.308860 16 C -1.325375 17 C 0.245819 18 C -0.158105 19 C 0.567697 20 C 0.063368 21 C 0.194745 22 C 0.236280 23 C -0.813902 24 C 1.096817 25 C 0.115255 26 C -0.405222 27 C -0.094368 28 C -0.494034 29 C -0.502444 30 C 2.057384 31 C -1.830497 APT charges: 1 1 S -0.200840 2 F -0.732333 3 F -0.788173 4 O -0.925230 5 N -0.367276 6 N -0.693892 7 N -0.460604 8 N -0.658693 9 N -0.724001 10 C 0.722622 11 C 0.078785 12 C 0.330274 13 C -0.247903 14 C 0.007548 15 C 0.497952 16 C 0.795044 17 C 0.029186 18 C 0.065650 19 C -0.279342 20 C -0.212875 21 C 0.428522 22 C -0.024995 23 C 0.903509 24 C 0.463274 25 C 0.347131 26 C -0.259590 27 C -0.283885 28 C 0.101204 29 C 0.125704 30 C -0.224814 31 C 0.646310 32 H 0.005403 33 H -0.014141 34 H 0.055243 35 H 0.022096 36 H -0.012593 37 H -0.014445 38 H 0.510271 39 H 0.117430 40 H 0.120010 41 H 0.088394 42 H 0.124843 43 H 0.128289 44 H 0.091794 45 H 0.069143 46 H 0.109096 47 H 0.071649 48 H 0.069248 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S -0.200840 2 F -0.732333 3 F -0.788173 4 O -0.414959 5 N -0.367276 6 N -0.693892 7 N -0.460604 8 N -0.658693 9 N -0.724001 10 C 0.722622 11 C 0.084189 12 C 0.371376 13 C -0.247903 14 C 0.002607 15 C 0.497952 16 C 0.795044 17 C 0.146616 18 C 0.065650 19 C -0.159332 20 C -0.124481 21 C 0.553365 22 C 0.103294 23 C 0.903509 24 C 0.463274 25 C 0.438924 26 C -0.190447 27 C -0.174789 28 C 0.172853 29 C 0.194952 30 C -0.224814 31 C 0.646310 Electronic spatial extent (au): = 17701.2911 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.4102 Y= -3.7599 Z= 5.8391 Tot= 8.8035 Quadrupole moment (field-independent basis, Debye-Ang): XX= -270.3155 YY= -196.9674 ZZ= -170.7592 XY= -5.6558 XZ= 27.7557 YZ= -6.8632 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.6348 YY= 15.7133 ZZ= 41.9215 XY= -5.6558 XZ= 27.7557 YZ= -6.8632 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -654.8906 YYY= -2.8950 ZZZ= -34.2783 XYY= 20.4676 XXY= -144.9174 XXZ= 250.8695 XZZ= -25.3661 YZZ= 14.3221 YYZ= -39.2910 XYZ= 29.3893 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -28076.6267 YYYY= -3246.9223 ZZZZ= -1987.0212 XXXY= -848.2610 XXXZ= 1756.4010 YYYX= 404.9294 YYYZ= -20.6234 ZZZX= 55.3603 ZZZY= 119.4416 XXYY= -4147.9368 XXZZ= -3567.2252 YYZZ= -863.7835 XXYZ= 53.7508 YYXZ= 74.1596 ZZXY= -54.6966 N-N= 3.072892591408D+03 E-N=-1.035358522581D+04 KE= 1.789676497705D+03 Exact polarizability: 565.299 48.134 315.718 -47.054 -54.855 432.086 Approx polarizability: 609.777 54.396 350.197 -58.280 -75.392 534.019 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 --- -14.7980 -3.0717 -0.0018 -0.0015 -0.0009 3.0476 Low frequencies --- 6.8504 12.6281 24.1029 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 72.6634344 223.5646315 92.0268617 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -14.5725 12.4167 23.8928 Red. masses -- 3.7049 9.6799 7.8904 Frc consts -- 0.0005 0.0009 0.0027 IR Inten -- 0.0506 0.7889 0.6376 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.04 -0.02 -0.02 -0.17 -0.05 -0.03 0.03 -0.10 2 9 0.00 -0.01 -0.01 0.04 0.06 0.04 0.11 0.01 0.02 3 9 -0.00 0.02 0.00 -0.07 0.10 0.17 -0.06 -0.06 0.21 4 8 -0.00 0.01 -0.00 -0.02 -0.11 -0.09 -0.07 0.05 -0.12 5 7 0.01 -0.00 0.01 0.12 -0.01 -0.10 -0.03 0.01 -0.05 6 7 -0.00 0.01 -0.01 -0.03 -0.05 -0.02 0.03 0.05 -0.08 7 7 0.00 0.00 0.02 0.12 -0.05 -0.13 -0.14 0.02 -0.07 8 7 0.01 -0.00 0.03 0.19 0.04 -0.12 -0.10 -0.04 0.04 9 7 0.00 -0.01 -0.00 -0.07 0.27 0.12 0.16 -0.14 0.18 10 6 0.00 0.00 -0.00 0.01 -0.06 -0.05 -0.01 0.03 -0.09 11 6 -0.00 -0.00 -0.02 -0.02 -0.07 -0.04 0.02 0.04 -0.13 12 6 0.00 -0.01 0.00 0.08 -0.03 -0.08 0.03 0.03 -0.09 13 6 -0.00 0.01 -0.00 -0.01 -0.02 0.01 -0.02 0.01 -0.01 14 6 -0.00 0.01 -0.03 -0.04 -0.08 -0.03 0.05 0.08 -0.17 15 6 -0.00 -0.01 -0.01 -0.02 -0.09 -0.03 0.01 0.05 -0.11 16 6 0.00 0.00 -0.00 0.00 0.04 0.05 0.04 -0.00 0.04 17 6 -0.00 0.02 0.00 -0.05 -0.04 0.02 -0.10 -0.00 0.01 18 6 -0.00 -0.00 -0.00 -0.03 -0.07 -0.01 0.01 0.04 -0.05 19 6 -0.00 0.00 -0.00 -0.01 0.08 0.11 0.03 -0.02 0.11 20 6 -0.01 0.02 0.00 -0.07 0.00 0.08 -0.11 -0.03 0.09 21 6 0.01 -0.01 0.02 0.16 0.05 -0.10 -0.01 -0.02 0.02 22 6 -0.00 -0.03 -0.01 -0.02 -0.15 -0.03 -0.03 0.03 -0.06 23 6 -0.00 0.01 0.00 -0.05 0.06 0.12 -0.05 -0.03 0.14 24 6 -0.00 0.01 0.00 -0.03 -0.01 0.01 0.03 0.02 -0.00 25 6 0.01 0.01 0.03 0.17 -0.02 -0.14 -0.17 -0.01 -0.02 26 6 -0.05 0.24 0.07 -0.04 -0.00 0.02 0.01 -0.02 0.04 27 6 0.04 -0.21 -0.06 -0.04 0.04 0.03 0.09 0.03 0.01 28 6 -0.04 0.23 0.07 -0.05 0.07 0.05 0.04 -0.06 0.08 29 6 0.04 -0.22 -0.06 -0.05 0.11 0.06 0.12 -0.01 0.05 30 6 -0.00 0.00 0.00 -0.05 0.13 0.07 0.10 -0.05 0.09 31 6 0.00 -0.00 0.00 -0.06 0.20 0.10 0.13 -0.10 0.14 32 1 -0.00 -0.01 -0.02 -0.03 -0.05 -0.03 0.03 -0.00 -0.15 33 1 0.01 -0.01 0.00 0.09 -0.06 -0.12 0.03 0.07 -0.16 34 1 0.01 -0.01 0.00 0.09 0.01 -0.06 0.10 0.02 -0.07 35 1 0.00 0.02 -0.02 -0.02 -0.11 -0.03 0.06 0.12 -0.14 36 1 -0.00 0.02 -0.03 -0.05 -0.05 -0.03 0.06 0.09 -0.19 37 1 -0.00 0.01 -0.03 -0.08 -0.09 -0.01 0.06 0.08 -0.19 38 1 -0.00 0.01 0.01 0.02 -0.10 -0.10 -0.11 0.04 -0.12 39 1 -0.01 0.02 0.00 -0.07 -0.08 -0.01 -0.14 0.01 -0.02 40 1 0.00 -0.00 -0.00 0.00 0.13 0.14 0.07 -0.03 0.15 41 1 -0.01 0.03 0.01 -0.10 -0.01 0.08 -0.17 -0.03 0.11 42 1 0.01 -0.01 0.02 0.16 0.09 -0.08 0.07 -0.04 0.05 43 1 -0.00 -0.07 -0.01 -0.02 -0.18 -0.03 -0.05 0.02 -0.04 44 1 0.01 0.01 0.03 0.18 -0.04 -0.16 -0.25 -0.01 -0.02 45 1 -0.08 0.44 0.13 -0.04 -0.04 0.01 -0.04 -0.03 0.03 46 1 0.07 -0.39 -0.11 -0.03 0.04 0.02 0.11 0.06 -0.03 47 1 -0.08 0.41 0.12 -0.06 0.08 0.06 0.01 -0.09 0.11 48 1 0.07 -0.39 -0.11 -0.05 0.16 0.07 0.17 -0.00 0.05 4 5 6 A A A Frequencies -- 36.0573 40.4943 47.2785 Red. masses -- 9.8266 7.3832 7.5238 Frc consts -- 0.0075 0.0071 0.0099 IR Inten -- 0.1982 2.3883 0.3356 Atom AN X Y Z X Y Z X Y Z 1 16 0.04 0.06 0.05 0.04 -0.14 -0.01 -0.07 0.21 0.02 2 9 0.03 -0.11 -0.03 -0.05 0.32 0.06 -0.02 0.09 -0.01 3 9 -0.05 0.40 0.05 0.06 -0.03 -0.05 -0.01 0.05 -0.02 4 8 0.06 -0.08 0.01 0.04 0.02 0.00 0.02 -0.07 -0.05 5 7 -0.05 -0.09 -0.02 -0.03 0.02 0.01 0.05 -0.08 0.02 6 7 0.04 -0.06 0.01 0.01 0.02 0.02 0.01 -0.14 -0.06 7 7 -0.10 -0.10 -0.04 -0.19 -0.01 -0.06 -0.10 -0.10 -0.03 8 7 -0.22 -0.22 -0.10 -0.13 -0.06 0.06 0.18 0.01 0.25 9 7 0.00 0.05 -0.02 -0.02 0.06 -0.01 -0.03 0.10 0.05 10 6 0.05 -0.07 0.01 0.03 0.04 0.01 0.01 -0.07 -0.05 11 6 0.04 -0.06 0.03 0.00 0.04 0.03 -0.00 -0.08 -0.05 12 6 0.02 -0.05 -0.00 0.05 0.06 -0.01 0.06 -0.08 -0.05 13 6 0.04 -0.04 -0.01 0.03 0.05 -0.00 0.01 -0.04 -0.04 14 6 0.05 -0.08 0.04 -0.02 0.01 0.05 0.00 -0.08 -0.05 15 6 0.04 -0.04 0.03 0.01 -0.00 0.02 -0.01 -0.06 -0.04 16 6 0.02 -0.01 -0.01 -0.00 0.18 0.02 -0.01 0.04 -0.02 17 6 0.04 0.06 0.01 0.08 -0.11 -0.04 0.02 -0.10 -0.06 18 6 0.04 -0.01 0.02 0.03 -0.07 -0.00 -0.02 -0.00 -0.02 19 6 -0.01 0.12 0.00 0.00 0.16 0.01 -0.02 0.07 -0.01 20 6 0.01 0.20 0.03 0.09 -0.14 -0.06 0.02 -0.08 -0.05 21 6 -0.12 -0.17 -0.06 0.00 -0.01 0.08 0.21 -0.01 0.19 22 6 0.03 0.06 0.03 0.05 -0.17 -0.02 -0.07 0.21 0.03 23 6 -0.02 0.24 0.03 0.05 -0.00 -0.03 -0.00 0.01 -0.03 24 6 0.03 -0.01 0.01 0.02 -0.05 -0.00 -0.02 -0.03 -0.02 25 6 -0.20 -0.18 -0.09 -0.24 -0.06 -0.02 -0.01 -0.04 0.11 26 6 0.04 0.00 -0.00 0.02 -0.04 -0.01 -0.02 -0.02 -0.01 27 6 0.02 -0.02 0.00 0.01 -0.04 -0.00 -0.01 -0.05 -0.03 28 6 0.03 0.02 -0.01 0.02 -0.02 -0.01 -0.03 -0.00 0.00 29 6 0.02 -0.00 -0.00 0.00 -0.02 -0.00 -0.01 -0.03 -0.02 30 6 0.02 0.01 -0.01 0.00 -0.00 -0.01 -0.02 0.00 0.00 31 6 0.01 0.03 -0.01 -0.01 0.03 -0.01 -0.02 0.05 0.02 32 1 0.04 -0.05 0.04 -0.01 0.07 0.04 -0.01 -0.08 -0.06 33 1 0.01 -0.00 -0.02 0.05 0.10 -0.08 0.07 -0.08 -0.11 34 1 0.05 -0.06 0.01 0.12 0.06 0.02 0.12 -0.09 -0.03 35 1 0.05 -0.10 0.04 -0.02 -0.02 0.04 0.01 -0.08 -0.05 36 1 0.05 -0.08 0.05 -0.03 0.01 0.06 0.01 -0.07 -0.06 37 1 0.04 -0.08 0.06 -0.04 0.01 0.07 -0.01 -0.08 -0.05 38 1 0.03 -0.09 -0.02 -0.04 0.01 -0.06 -0.03 -0.08 -0.08 39 1 0.05 0.04 0.01 0.11 -0.21 -0.06 0.04 -0.17 -0.07 40 1 -0.02 0.15 0.00 -0.03 0.26 0.03 -0.03 0.14 0.00 41 1 0.00 0.28 0.04 0.13 -0.26 -0.10 0.03 -0.13 -0.06 42 1 -0.11 -0.18 -0.06 0.12 0.01 0.14 0.35 0.02 0.26 43 1 0.03 0.12 0.04 0.07 -0.25 -0.04 -0.10 0.36 0.06 44 1 -0.26 -0.20 -0.11 -0.37 -0.09 -0.06 -0.09 -0.05 0.10 45 1 0.05 0.00 -0.00 0.03 -0.04 -0.01 -0.03 -0.03 -0.01 46 1 0.02 -0.03 0.01 0.01 -0.05 0.00 0.00 -0.07 -0.04 47 1 0.04 0.03 -0.01 0.02 -0.00 -0.01 -0.03 0.02 0.01 48 1 0.01 -0.01 -0.00 -0.01 -0.01 -0.00 0.00 -0.04 -0.02 7 8 9 A A A Frequencies -- 55.6462 65.5191 71.6162 Red. masses -- 8.9897 6.0664 7.2366 Frc consts -- 0.0164 0.0153 0.0219 IR Inten -- 1.0324 0.4969 0.5403 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 0.14 0.01 -0.03 0.03 -0.03 0.11 -0.01 -0.04 2 9 0.00 -0.00 0.02 -0.03 0.18 0.05 -0.17 -0.01 0.03 3 9 0.02 -0.09 0.01 -0.00 0.01 0.03 -0.09 0.10 -0.06 4 8 -0.01 0.06 0.04 -0.01 -0.00 -0.01 -0.07 -0.06 0.06 5 7 -0.02 0.05 0.02 0.05 -0.05 0.05 -0.07 -0.03 0.01 6 7 0.02 -0.14 -0.06 -0.01 -0.03 -0.04 -0.01 0.06 -0.06 7 7 0.07 0.08 0.06 0.24 0.09 0.19 -0.02 -0.05 0.01 8 7 -0.11 -0.01 -0.10 -0.10 -0.16 -0.07 0.07 0.08 0.02 9 7 -0.02 0.38 0.18 0.02 -0.07 0.01 0.21 -0.03 0.19 10 6 -0.01 0.05 0.04 0.01 -0.03 -0.01 -0.07 -0.05 0.05 11 6 -0.02 0.04 0.02 0.00 -0.04 -0.05 -0.02 -0.02 0.09 12 6 -0.03 0.05 0.04 0.04 -0.06 0.01 -0.12 -0.04 0.05 13 6 -0.01 0.05 0.03 0.00 -0.01 -0.00 -0.07 -0.08 0.03 14 6 -0.08 0.04 0.02 0.01 -0.01 -0.08 -0.09 -0.10 0.15 15 6 -0.00 0.01 -0.02 -0.01 -0.04 -0.04 0.02 0.03 -0.02 16 6 -0.00 0.01 0.03 -0.01 0.09 0.03 -0.12 -0.02 0.01 17 6 -0.02 0.07 0.04 0.02 -0.11 -0.02 -0.03 -0.12 0.00 18 6 0.03 -0.15 -0.08 -0.02 0.03 -0.02 0.03 0.05 -0.11 19 6 0.01 -0.04 0.02 -0.02 0.10 0.04 -0.12 0.04 -0.02 20 6 -0.01 0.03 0.03 0.02 -0.12 -0.02 -0.03 -0.08 -0.03 21 6 -0.12 -0.00 -0.08 -0.15 -0.20 -0.11 -0.02 0.06 0.02 22 6 0.02 -0.02 -0.05 -0.04 0.08 -0.01 0.09 0.01 -0.11 23 6 0.01 -0.03 0.02 -0.00 -0.00 0.02 -0.08 0.02 -0.03 24 6 0.05 -0.22 -0.09 -0.02 0.05 -0.01 0.04 0.05 -0.11 25 6 0.01 0.05 -0.01 0.14 0.02 0.12 0.07 0.02 0.01 26 6 0.03 -0.20 -0.07 -0.03 0.04 -0.00 0.01 0.04 -0.06 27 6 0.08 -0.25 -0.10 -0.01 0.05 -0.01 0.10 0.06 -0.10 28 6 0.03 -0.11 -0.02 -0.02 0.03 0.00 0.04 0.03 -0.01 29 6 0.07 -0.17 -0.06 -0.01 0.04 -0.00 0.13 0.05 -0.05 30 6 0.04 -0.07 -0.01 -0.01 0.02 0.00 0.10 0.03 -0.01 31 6 0.01 0.16 0.08 0.01 -0.02 0.00 0.15 -0.00 0.08 32 1 -0.01 0.06 0.04 -0.00 -0.06 -0.07 0.04 0.02 0.16 33 1 -0.03 0.05 0.06 0.04 -0.07 -0.00 -0.12 -0.06 0.10 34 1 -0.04 0.06 0.03 0.06 -0.08 0.01 -0.17 -0.03 0.03 35 1 -0.11 0.02 -0.00 0.00 0.01 -0.07 -0.18 -0.12 0.06 36 1 -0.10 0.05 0.06 0.01 -0.00 -0.08 -0.12 -0.17 0.25 37 1 -0.08 0.03 0.01 0.01 -0.02 -0.10 -0.02 -0.06 0.18 38 1 0.03 0.06 0.06 0.09 0.02 0.06 -0.07 -0.05 0.05 39 1 -0.03 0.11 0.05 0.04 -0.19 -0.04 0.01 -0.18 0.01 40 1 0.02 -0.08 0.01 -0.04 0.19 0.07 -0.16 0.10 -0.02 41 1 -0.02 0.04 0.04 0.04 -0.20 -0.04 0.01 -0.10 -0.05 42 1 -0.21 -0.03 -0.13 -0.33 -0.33 -0.24 -0.05 0.09 0.02 43 1 0.02 0.02 -0.05 -0.05 0.13 0.00 0.13 -0.01 -0.14 44 1 0.06 0.06 -0.00 0.25 0.10 0.20 0.13 0.01 0.01 45 1 0.02 -0.21 -0.07 -0.04 0.04 -0.00 -0.02 0.04 -0.07 46 1 0.09 -0.30 -0.13 -0.01 0.06 -0.01 0.12 0.07 -0.14 47 1 0.01 -0.05 0.01 -0.02 0.02 0.01 0.01 0.01 0.03 48 1 0.08 -0.16 -0.05 0.00 0.03 -0.00 0.17 0.05 -0.05 10 11 12 A A A Frequencies -- 94.5002 120.7267 138.9547 Red. masses -- 5.8562 4.2046 8.4489 Frc consts -- 0.0308 0.0361 0.0961 IR Inten -- 3.8832 3.1580 7.5950 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 -0.01 0.03 0.02 -0.01 0.02 0.01 -0.04 0.05 2 9 -0.02 -0.02 -0.03 0.09 -0.01 -0.07 0.15 -0.06 -0.02 3 9 -0.09 0.13 0.06 -0.01 -0.01 0.04 0.06 0.11 0.07 4 8 -0.06 0.03 -0.04 0.02 -0.08 -0.12 0.08 0.05 0.06 5 7 -0.11 -0.01 -0.05 -0.01 0.02 -0.08 -0.05 0.01 -0.00 6 7 0.05 0.08 0.07 -0.02 0.03 0.02 -0.09 0.06 0.04 7 7 -0.02 0.05 0.02 0.00 0.15 0.02 -0.03 0.01 -0.00 8 7 0.03 0.09 0.05 -0.04 -0.01 0.12 -0.00 0.06 -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 -0.02 -0.05 0.01 -0.00 -0.08 0.04 0.02 0.02 11 6 0.06 0.04 -0.03 -0.02 0.02 0.06 0.00 0.00 0.02 12 6 -0.11 -0.01 -0.04 0.04 0.05 -0.13 -0.04 0.02 0.03 13 6 -0.02 -0.11 -0.06 0.01 0.00 -0.07 0.08 -0.04 -0.03 14 6 0.21 0.08 -0.06 -0.09 -0.17 0.21 0.11 0.07 -0.03 15 6 0.03 0.08 0.04 -0.01 0.03 0.03 -0.05 0.00 0.07 16 6 -0.02 -0.04 -0.03 0.04 -0.01 -0.05 0.11 -0.04 -0.01 17 6 -0.02 -0.19 -0.07 -0.02 0.02 -0.06 0.10 -0.12 -0.04 18 6 0.05 -0.00 0.08 -0.00 0.00 0.00 -0.08 0.07 -0.01 19 6 -0.05 0.03 0.01 0.04 -0.02 -0.02 0.10 0.00 0.02 20 6 -0.03 -0.15 -0.04 -0.03 0.02 -0.02 0.10 -0.12 -0.02 21 6 -0.07 0.02 -0.03 -0.03 -0.08 -0.01 -0.04 0.04 -0.00 22 6 0.03 -0.06 0.06 0.02 -0.03 0.00 -0.01 0.03 -0.00 23 6 -0.06 -0.00 0.00 -0.00 -0.00 0.00 0.09 -0.01 0.02 24 6 0.06 -0.05 0.07 -0.01 0.00 -0.00 -0.12 0.04 -0.09 25 6 0.06 0.11 0.07 -0.01 0.14 0.13 0.00 0.03 -0.00 26 6 0.08 -0.06 0.04 -0.01 -0.00 -0.00 -0.11 0.01 -0.12 27 6 0.03 -0.07 0.06 -0.01 -0.00 -0.00 -0.15 -0.00 -0.11 28 6 0.07 -0.06 0.00 -0.01 -0.00 -0.00 -0.12 -0.04 -0.15 29 6 0.02 -0.08 0.03 -0.01 -0.00 -0.00 -0.15 -0.05 -0.15 30 6 0.03 -0.06 0.00 -0.01 -0.00 -0.00 -0.14 -0.06 -0.15 31 6 -0.01 0.02 -0.05 -0.00 -0.00 0.01 -0.08 -0.04 0.02 32 1 0.05 -0.03 -0.08 -0.03 0.15 0.13 -0.04 -0.04 -0.05 33 1 -0.12 0.00 0.00 0.04 0.08 -0.20 -0.05 0.04 0.08 34 1 -0.14 -0.02 -0.06 0.12 0.04 -0.10 -0.08 0.02 0.01 35 1 0.24 0.16 -0.00 -0.11 -0.32 0.12 0.19 0.11 0.06 36 1 0.25 0.02 -0.14 -0.11 -0.20 0.28 0.16 0.08 -0.14 37 1 0.26 0.10 -0.07 -0.11 -0.13 0.35 0.09 0.05 -0.04 38 1 -0.07 0.03 -0.02 0.06 -0.08 -0.16 0.04 0.04 0.05 39 1 -0.01 -0.26 -0.10 -0.05 0.03 -0.08 0.11 -0.16 -0.05 40 1 -0.06 0.12 0.04 0.07 -0.04 -0.00 0.09 0.05 0.04 41 1 -0.03 -0.19 -0.05 -0.07 0.04 -0.00 0.09 -0.17 -0.03 42 1 -0.12 -0.01 -0.06 -0.04 -0.20 -0.07 -0.05 0.06 -0.01 43 1 0.02 -0.13 0.06 0.03 -0.05 -0.01 0.02 0.02 -0.03 44 1 0.15 0.17 0.13 -0.01 0.23 0.23 0.03 0.03 -0.00 45 1 0.11 -0.05 0.05 -0.01 0.00 -0.00 -0.10 0.02 -0.11 46 1 0.02 -0.08 0.08 -0.01 0.00 -0.00 -0.16 0.00 -0.08 47 1 0.09 -0.05 -0.02 -0.01 -0.00 -0.00 -0.11 -0.05 -0.18 48 1 -0.01 -0.09 0.03 -0.01 -0.00 -0.00 -0.16 -0.07 -0.16 13 14 15 A A A Frequencies -- 142.7573 160.6978 182.4594 Red. masses -- 8.0211 6.0347 6.9346 Frc consts -- 0.0963 0.0918 0.1360 IR Inten -- 7.7920 4.8737 2.5310 Atom AN X Y Z X Y Z X Y Z 1 16 0.03 -0.06 0.02 0.05 0.05 0.11 -0.02 0.03 -0.01 2 9 -0.10 0.06 0.02 -0.09 0.05 0.01 -0.09 -0.21 0.04 3 9 -0.03 -0.10 -0.07 -0.05 -0.08 -0.04 -0.03 0.14 -0.06 4 8 -0.07 -0.07 -0.08 -0.05 -0.06 -0.07 -0.11 0.03 -0.06 5 7 0.13 -0.03 0.02 0.02 -0.00 -0.04 0.26 0.15 0.05 6 7 -0.05 0.27 0.09 0.03 -0.12 0.06 -0.01 0.03 -0.01 7 7 0.07 -0.04 0.00 0.01 0.04 -0.02 0.10 0.15 -0.00 8 7 0.01 -0.13 0.01 -0.00 -0.02 0.03 -0.08 -0.10 -0.01 9 7 -0.01 0.21 0.11 0.12 -0.16 0.13 -0.01 -0.03 0.00 10 6 -0.02 -0.03 -0.03 -0.01 -0.02 -0.03 -0.01 0.07 0.02 11 6 0.01 0.00 0.00 0.03 -0.00 0.01 -0.01 0.08 0.01 12 6 0.11 -0.04 -0.04 0.03 0.01 -0.07 0.19 0.10 -0.04 13 6 -0.05 0.03 0.02 -0.04 0.00 0.00 -0.02 -0.01 0.09 14 6 0.14 -0.00 0.02 0.22 0.07 -0.05 -0.05 0.07 0.02 15 6 -0.02 0.09 0.06 0.01 -0.00 0.09 -0.01 0.05 -0.00 16 6 -0.07 0.03 0.00 -0.06 0.02 -0.00 -0.04 -0.09 0.05 17 6 -0.07 0.12 0.04 -0.07 0.08 0.02 0.04 -0.15 0.04 18 6 -0.04 0.23 0.07 0.06 -0.16 0.01 -0.00 -0.03 -0.01 19 6 -0.06 -0.00 -0.02 -0.06 -0.00 -0.02 -0.04 -0.06 -0.01 20 6 -0.07 0.13 0.02 -0.08 0.10 0.02 0.07 -0.19 -0.03 21 6 0.10 -0.10 0.02 0.02 -0.04 -0.02 0.15 -0.00 0.03 22 6 -0.00 0.11 0.04 0.08 -0.13 0.03 -0.00 -0.05 -0.02 23 6 -0.06 0.01 -0.02 -0.07 0.01 -0.01 -0.00 -0.05 -0.03 24 6 -0.02 0.12 0.02 0.02 -0.10 -0.03 -0.00 -0.03 -0.01 25 6 0.00 -0.09 -0.00 -0.01 0.03 0.03 -0.11 -0.00 -0.03 26 6 0.00 -0.00 -0.02 0.04 -0.01 -0.05 -0.01 -0.02 0.00 27 6 -0.01 0.00 -0.02 -0.04 -0.03 -0.02 -0.01 -0.02 -0.00 28 6 0.03 -0.16 -0.07 -0.01 0.12 -0.07 -0.02 0.02 0.01 29 6 0.02 -0.16 -0.07 -0.08 0.10 -0.04 -0.02 0.02 0.01 30 6 0.03 -0.20 -0.08 -0.06 0.15 -0.06 -0.02 0.03 0.01 31 6 0.01 -0.05 -0.02 -0.02 0.06 -0.02 -0.02 0.01 0.01 32 1 -0.00 -0.02 -0.02 -0.01 -0.07 -0.07 -0.01 0.09 0.03 33 1 0.13 -0.08 -0.13 0.04 0.01 -0.12 0.23 0.00 -0.18 34 1 0.17 -0.04 -0.01 0.08 0.02 -0.04 0.27 0.15 0.03 35 1 0.21 0.01 0.08 0.39 0.12 0.11 -0.08 0.07 -0.01 36 1 0.18 -0.02 -0.08 0.30 0.13 -0.25 -0.06 0.06 0.06 37 1 0.13 0.01 0.06 0.14 0.04 -0.04 -0.02 0.08 0.01 38 1 -0.01 -0.06 -0.07 -0.03 -0.05 -0.08 -0.08 0.04 -0.06 39 1 -0.08 0.16 0.05 -0.09 0.11 0.03 0.08 -0.20 0.06 40 1 -0.06 -0.05 -0.04 -0.05 -0.03 -0.02 -0.08 -0.03 -0.03 41 1 -0.07 0.18 0.02 -0.08 0.15 0.03 0.13 -0.26 -0.06 42 1 0.14 -0.11 0.03 0.03 -0.08 -0.03 0.25 -0.04 0.06 43 1 0.02 0.03 0.02 0.10 -0.14 0.01 0.00 -0.09 -0.02 44 1 -0.06 -0.10 -0.01 -0.02 0.06 0.06 -0.28 -0.04 -0.07 45 1 -0.00 0.05 -0.01 0.08 -0.03 -0.06 -0.01 -0.02 -0.00 46 1 -0.02 0.05 0.00 -0.05 -0.08 0.00 -0.01 -0.03 -0.00 47 1 0.04 -0.21 -0.09 0.00 0.18 -0.09 -0.02 0.03 0.01 48 1 0.02 -0.21 -0.08 -0.13 0.13 -0.03 -0.02 0.02 0.01 16 17 18 A A A Frequencies -- 196.5695 214.3144 223.3758 Red. masses -- 6.2088 3.8580 1.6501 Frc consts -- 0.1413 0.1044 0.0485 IR Inten -- 2.4247 4.5761 0.0620 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 -0.02 0.03 -0.04 2 9 -0.11 -0.04 0.16 0.02 0.01 0.01 -0.01 0.02 0.05 3 9 0.09 0.03 -0.11 0.02 0.01 -0.00 0.04 0.01 -0.02 4 8 -0.02 -0.13 -0.02 0.01 -0.03 0.01 -0.02 -0.01 -0.01 5 7 -0.11 0.01 -0.17 0.00 -0.01 0.00 -0.02 -0.03 -0.02 6 7 0.01 -0.09 -0.03 -0.10 0.05 -0.04 -0.00 0.07 -0.01 7 7 -0.08 0.13 -0.09 0.00 -0.01 0.00 -0.01 -0.02 -0.01 8 7 -0.01 0.08 0.07 0.00 -0.01 0.00 0.02 -0.00 0.01 9 7 -0.02 0.05 -0.01 -0.11 -0.02 -0.13 -0.02 -0.03 0.01 10 6 0.03 -0.06 0.04 -0.00 -0.01 0.01 0.00 -0.01 -0.00 11 6 0.02 -0.09 -0.02 -0.02 0.00 0.04 0.02 0.01 -0.01 12 6 0.03 0.08 -0.09 0.00 -0.00 0.00 0.00 -0.01 -0.01 13 6 0.02 -0.05 0.14 0.01 -0.00 0.00 0.01 -0.02 0.03 14 6 -0.01 0.02 -0.12 0.16 0.01 0.04 0.06 -0.02 0.02 15 6 0.02 -0.13 -0.03 -0.05 0.05 0.05 0.00 0.07 -0.02 16 6 -0.02 -0.04 0.12 0.01 -0.00 0.01 0.01 -0.01 0.03 17 6 0.08 0.01 0.14 0.02 0.01 0.00 0.03 0.01 0.03 18 6 -0.01 0.04 -0.00 -0.06 0.00 -0.12 -0.00 -0.01 -0.01 19 6 -0.01 -0.02 0.03 0.02 -0.01 0.00 0.01 -0.02 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 0.04 -0.03 -0.11 -0.01 -0.05 -0.03 23 6 0.07 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 -0.12 -0.00 -0.03 -0.01 25 6 -0.02 0.17 0.06 0.01 -0.01 0.00 0.02 -0.00 0.01 26 6 -0.02 0.03 0.01 -0.14 -0.05 -0.02 -0.01 -0.02 0.00 27 6 0.00 0.03 -0.00 0.02 -0.00 -0.10 -0.02 -0.02 -0.00 28 6 0.00 -0.03 0.00 -0.09 -0.03 0.12 -0.02 0.00 0.01 29 6 0.02 -0.03 -0.00 0.08 0.02 0.04 -0.02 0.00 0.00 30 6 0.02 -0.06 -0.00 0.00 0.01 0.14 -0.03 0.02 0.01 31 6 0.01 -0.03 0.00 -0.01 -0.01 0.12 -0.03 0.01 0.02 32 1 0.01 -0.13 -0.05 -0.05 -0.02 -0.00 0.04 -0.00 0.01 33 1 0.01 0.18 -0.15 0.00 -0.00 -0.01 -0.00 0.02 -0.02 34 1 0.09 0.14 -0.03 0.01 -0.00 0.01 0.02 -0.01 -0.01 35 1 0.12 0.02 -0.01 0.47 -0.07 0.25 -0.36 0.21 -0.20 36 1 0.01 0.20 -0.24 0.25 0.18 -0.27 0.01 -0.47 0.35 37 1 -0.17 -0.07 -0.18 -0.10 -0.06 0.15 0.57 0.18 -0.06 38 1 -0.01 -0.14 -0.10 0.02 -0.03 -0.01 -0.01 -0.01 -0.00 39 1 0.13 0.01 0.18 0.02 0.01 0.01 0.04 0.02 0.05 40 1 -0.06 -0.03 -0.01 0.01 -0.01 -0.00 0.00 -0.02 -0.00 41 1 0.14 0.11 0.06 0.01 0.02 0.01 0.03 0.06 0.03 42 1 -0.07 -0.11 -0.12 0.00 -0.01 0.00 -0.01 -0.03 -0.02 43 1 -0.04 0.22 0.04 0.10 -0.06 -0.16 -0.00 -0.11 -0.03 44 1 0.01 0.27 0.16 0.01 -0.01 0.01 0.04 0.01 0.02 45 1 -0.03 0.03 0.01 -0.24 -0.08 -0.03 -0.02 -0.03 0.00 46 1 0.01 0.05 -0.01 0.08 0.01 -0.18 -0.02 -0.03 -0.00 47 1 -0.00 -0.06 0.01 -0.15 -0.05 0.20 -0.02 0.02 0.01 48 1 0.03 -0.04 -0.01 0.19 0.04 0.05 -0.02 0.01 0.01 19 20 21 A A A Frequencies -- 235.8281 236.4780 274.8647 Red. masses -- 7.4217 2.4435 6.0666 Frc consts -- 0.2432 0.0805 0.2700 IR Inten -- 1.0190 0.5144 0.7659 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 -0.05 -0.04 0.08 2 9 0.07 -0.29 -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 -0.03 -0.01 0.03 -0.01 0.03 -0.03 -0.08 -0.03 5 7 -0.02 -0.01 -0.02 0.04 0.04 -0.01 -0.04 -0.08 -0.05 6 7 -0.00 0.02 0.00 -0.03 -0.09 0.02 -0.11 0.18 0.11 7 7 -0.01 -0.00 -0.01 0.01 0.05 -0.01 -0.01 -0.06 -0.03 8 7 0.00 0.00 0.01 -0.02 -0.00 0.00 0.05 -0.03 0.03 9 7 -0.00 -0.01 -0.00 -0.03 0.02 -0.03 0.12 -0.08 -0.08 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 0.03 -0.01 0.01 -0.04 -0.01 0.02 0.01 14 6 0.02 -0.01 0.00 -0.03 0.07 -0.07 -0.19 0.15 -0.09 15 6 -0.00 0.02 0.00 -0.01 -0.09 0.05 -0.09 0.04 0.08 16 6 -0.04 0.18 0.06 -0.01 0.01 -0.04 0.01 0.00 0.01 17 6 0.01 -0.00 0.01 -0.03 -0.00 -0.04 0.02 0.00 0.00 18 6 -0.00 -0.00 -0.00 -0.01 0.01 -0.02 -0.06 0.09 0.05 19 6 -0.11 0.48 0.12 -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 0.03 -0.02 -0.01 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 -0.01 0.04 0.07 0.01 -0.06 0.06 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 -0.03 0.03 -0.03 0.01 -0.09 -0.04 25 6 0.01 0.01 0.01 -0.03 0.02 -0.00 0.05 -0.02 0.02 26 6 -0.00 -0.01 -0.00 -0.04 0.01 -0.01 0.05 -0.14 -0.08 27 6 -0.00 -0.01 -0.00 0.01 0.03 -0.03 0.08 -0.14 -0.06 28 6 -0.00 0.00 0.00 -0.02 -0.02 0.03 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 0.01 0.02 -0.03 0.03 0.05 0.19 0.02 31 6 -0.00 0.00 0.00 0.01 -0.02 0.03 0.08 0.17 0.00 32 1 0.01 -0.01 -0.00 -0.03 -0.07 -0.02 -0.09 -0.02 -0.00 33 1 -0.01 0.01 0.01 0.02 -0.01 -0.02 0.01 0.02 -0.08 34 1 -0.01 -0.01 -0.01 0.01 0.05 0.00 0.06 -0.02 -0.01 35 1 -0.03 0.03 -0.02 -0.43 0.37 -0.24 -0.23 0.23 -0.08 36 1 0.02 -0.07 0.04 -0.09 -0.26 0.24 -0.23 0.29 -0.04 37 1 0.10 0.02 -0.01 0.43 0.20 -0.29 -0.24 0.07 -0.27 38 1 -0.00 -0.03 -0.03 0.02 -0.02 0.01 0.01 -0.07 -0.05 39 1 0.04 -0.13 -0.02 -0.05 -0.00 -0.05 0.03 -0.00 0.01 40 1 -0.14 0.56 0.14 0.00 0.00 -0.00 0.01 -0.02 -0.00 41 1 0.09 -0.32 -0.07 -0.05 -0.02 -0.02 0.03 -0.04 -0.01 42 1 -0.02 -0.02 -0.02 0.04 -0.00 0.00 -0.02 -0.10 -0.04 43 1 0.01 -0.03 -0.01 0.07 0.16 -0.01 -0.03 -0.00 0.03 44 1 0.02 0.02 0.02 -0.06 0.03 -0.00 0.08 0.01 0.06 45 1 -0.00 -0.01 -0.00 -0.08 0.01 -0.01 0.09 -0.24 -0.11 46 1 -0.00 -0.01 -0.00 0.02 0.05 -0.06 0.11 -0.21 -0.12 47 1 -0.01 0.00 0.00 -0.04 -0.04 0.06 0.01 0.04 0.01 48 1 0.00 0.00 0.00 0.07 -0.00 0.01 0.05 0.01 -0.01 22 23 24 A A A Frequencies -- 280.6344 283.9227 298.2266 Red. masses -- 6.4648 5.4291 8.8548 Frc consts -- 0.3000 0.2579 0.4640 IR Inten -- 0.3315 0.7421 6.1812 Atom AN X Y Z X Y Z X Y Z 1 16 0.09 -0.10 -0.09 0.17 0.07 0.01 -0.04 0.06 -0.08 2 9 -0.06 0.00 -0.00 -0.01 -0.00 0.01 -0.21 -0.05 -0.01 3 9 -0.04 -0.03 0.02 0.00 0.01 -0.01 -0.10 -0.05 0.16 4 8 0.03 0.07 0.02 -0.06 0.05 -0.08 0.44 -0.12 0.25 5 7 0.03 0.06 0.03 -0.06 -0.10 -0.05 0.05 -0.01 -0.14 6 7 0.08 0.05 -0.03 0.08 0.06 -0.01 0.01 0.13 -0.02 7 7 0.01 0.06 0.01 -0.01 -0.10 -0.03 -0.00 0.07 -0.11 8 7 -0.04 0.03 -0.02 0.07 -0.04 0.02 0.02 -0.06 0.07 9 7 -0.06 -0.15 0.02 -0.14 -0.03 0.08 -0.01 -0.01 0.02 10 6 0.03 0.00 -0.01 0.02 0.03 -0.03 0.08 -0.03 0.08 11 6 0.07 -0.02 -0.03 0.04 0.08 -0.01 0.00 -0.00 0.06 12 6 -0.01 0.01 0.02 0.02 -0.03 -0.04 0.01 0.01 0.01 13 6 0.01 -0.02 -0.01 0.00 0.00 0.00 0.03 0.03 -0.02 14 6 0.07 -0.11 0.03 -0.22 0.13 -0.06 -0.04 0.11 -0.03 15 6 0.09 -0.04 -0.07 0.08 0.05 -0.02 0.01 0.09 -0.03 16 6 -0.01 -0.00 -0.02 0.00 0.00 0.00 -0.02 0.01 -0.05 17 6 -0.02 -0.01 -0.00 -0.00 -0.00 0.00 -0.02 -0.00 -0.02 18 6 0.02 0.14 0.03 0.08 0.01 -0.01 0.01 0.02 -0.01 19 6 -0.02 0.01 -0.01 0.00 0.00 -0.00 -0.01 0.00 -0.06 20 6 -0.03 0.02 0.00 0.00 -0.01 -0.00 -0.04 -0.03 -0.03 21 6 0.01 0.06 0.01 -0.01 -0.09 -0.03 0.07 -0.11 -0.06 22 6 -0.01 0.31 0.06 0.15 -0.03 -0.02 -0.00 -0.09 -0.04 23 6 -0.03 0.01 -0.00 0.00 -0.00 -0.00 -0.06 -0.02 -0.03 24 6 0.04 -0.09 0.00 0.02 0.01 0.03 0.01 -0.01 0.01 25 6 -0.04 0.03 -0.02 0.06 -0.04 0.02 -0.03 0.05 0.03 26 6 0.03 -0.19 -0.01 -0.02 0.00 0.07 0.01 -0.01 0.01 27 6 -0.02 -0.19 -0.02 -0.07 -0.00 0.03 -0.01 -0.01 0.01 28 6 -0.03 0.01 0.03 -0.04 -0.02 0.05 0.00 -0.00 -0.00 29 6 -0.07 -0.03 0.01 -0.09 -0.02 0.02 -0.02 -0.00 0.00 30 6 -0.12 0.16 0.07 -0.11 -0.06 0.04 -0.02 0.00 -0.00 31 6 -0.13 0.13 0.07 -0.14 -0.06 0.04 -0.03 0.00 -0.00 32 1 0.09 0.00 -0.00 0.07 0.11 0.03 0.05 -0.06 0.07 33 1 -0.01 -0.02 0.07 0.01 0.03 -0.06 0.00 -0.02 0.11 34 1 -0.06 0.01 0.00 0.05 -0.07 -0.04 -0.11 0.11 0.00 35 1 0.10 -0.20 0.01 -0.19 0.04 -0.08 -0.02 0.18 0.02 36 1 0.08 -0.14 0.02 -0.30 0.42 0.00 -0.04 0.22 -0.06 37 1 0.04 -0.09 0.14 -0.44 -0.01 -0.17 -0.08 0.06 -0.15 38 1 -0.01 0.06 0.04 -0.06 0.06 -0.03 0.34 -0.16 -0.00 39 1 -0.03 0.00 -0.01 -0.00 -0.00 0.01 -0.04 0.00 -0.05 40 1 -0.01 0.02 -0.00 0.00 0.00 -0.00 0.02 0.00 -0.04 41 1 -0.03 0.04 0.00 0.01 -0.01 -0.00 -0.01 -0.03 -0.04 42 1 0.02 0.07 0.02 -0.03 -0.10 -0.04 0.13 -0.21 -0.08 43 1 -0.04 0.45 0.09 0.19 -0.06 -0.06 -0.01 -0.21 -0.05 44 1 -0.07 0.00 -0.04 0.12 -0.01 0.05 -0.08 0.12 0.11 45 1 0.05 -0.33 -0.05 -0.04 0.01 0.07 0.02 0.00 0.02 46 1 -0.03 -0.30 0.00 -0.11 -0.01 0.09 -0.02 -0.02 0.03 47 1 0.00 0.03 -0.01 -0.01 0.00 0.00 0.01 0.01 -0.02 48 1 -0.07 -0.04 0.00 -0.07 -0.02 0.02 -0.03 -0.00 0.00 25 26 27 A A A Frequencies -- 314.8128 335.0095 353.0178 Red. masses -- 7.6904 6.8154 4.4105 Frc consts -- 0.4491 0.4507 0.3238 IR Inten -- 2.5162 13.2234 3.8095 Atom AN X Y Z X Y Z X Y Z 1 16 -0.02 -0.05 0.09 -0.00 0.01 -0.01 -0.01 -0.04 -0.04 2 9 -0.24 -0.08 0.08 0.22 0.08 -0.04 0.07 -0.02 -0.04 3 9 0.01 -0.02 0.14 -0.02 0.02 -0.21 -0.09 0.08 -0.09 4 8 -0.00 0.41 -0.03 -0.04 0.20 0.22 0.07 0.01 0.03 5 7 -0.03 -0.10 -0.13 0.10 -0.02 -0.19 -0.10 -0.09 -0.02 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 0.09 -0.16 -0.04 -0.10 0.00 8 7 0.08 -0.06 0.04 0.04 -0.10 0.07 0.05 0.01 0.00 9 7 0.04 0.02 -0.04 -0.00 -0.00 0.00 -0.00 0.00 0.00 10 6 0.08 0.11 -0.10 -0.06 -0.04 0.09 0.04 0.07 0.04 11 6 0.01 0.07 -0.08 -0.00 -0.03 0.02 -0.01 0.05 0.04 12 6 0.02 -0.03 -0.04 -0.09 -0.06 0.04 0.16 0.09 -0.01 13 6 0.05 0.05 0.01 -0.05 -0.07 0.01 -0.05 0.19 0.06 14 6 0.02 -0.09 0.06 0.01 -0.04 0.02 0.08 0.03 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 0.01 -0.04 -0.03 0.02 -0.04 0.07 0.01 17 6 0.02 0.03 0.01 -0.04 -0.04 0.02 -0.07 0.09 0.05 18 6 -0.03 -0.01 0.01 0.00 0.00 -0.00 0.00 -0.01 -0.01 19 6 0.05 0.03 -0.05 -0.08 -0.02 0.09 -0.05 -0.06 0.02 20 6 0.03 -0.01 -0.03 -0.05 0.01 0.09 -0.02 -0.17 0.02 21 6 0.03 -0.13 -0.07 0.13 -0.14 -0.09 -0.07 -0.04 -0.02 22 6 -0.03 0.03 0.03 0.00 -0.01 -0.01 -0.03 0.07 0.01 23 6 0.03 0.00 -0.02 -0.06 -0.00 0.06 -0.07 -0.11 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 -0.04 0.05 0.02 0.07 -0.03 0.02 26 6 -0.04 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 0.00 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 -0.00 32 1 -0.11 0.19 -0.10 0.03 -0.06 0.03 -0.01 0.07 0.04 33 1 -0.01 0.00 0.07 -0.08 -0.20 0.18 0.16 0.30 -0.30 34 1 -0.07 -0.06 -0.09 -0.30 0.13 0.02 0.46 0.07 0.12 35 1 -0.01 -0.20 -0.02 0.07 -0.08 0.05 0.08 0.07 0.09 36 1 0.01 -0.19 0.11 0.02 0.01 -0.03 0.11 -0.07 0.04 37 1 0.06 -0.02 0.20 -0.06 -0.06 0.06 0.16 0.09 0.13 38 1 -0.12 0.41 0.17 -0.23 0.18 0.23 0.09 0.01 -0.00 39 1 0.03 0.05 0.03 -0.06 -0.03 0.01 -0.11 0.13 0.04 40 1 0.05 0.03 -0.05 -0.07 -0.01 0.11 -0.01 -0.08 0.05 41 1 0.06 -0.02 -0.05 -0.09 0.03 0.10 0.01 -0.28 -0.01 42 1 0.04 -0.19 -0.09 0.21 -0.28 -0.11 -0.12 -0.02 -0.04 43 1 -0.03 0.09 0.04 0.00 -0.02 -0.01 -0.05 0.14 0.03 44 1 0.05 0.05 0.07 -0.13 0.13 0.10 0.17 -0.00 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 0.04 -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 -- 382.6492 395.6346 406.1318 Red. masses -- 6.2475 5.0704 2.8834 Frc consts -- 0.5390 0.4676 0.2802 IR Inten -- 0.7693 6.9529 0.3850 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 0.04 0.08 -0.06 -0.06 -0.05 0.00 -0.01 0.00 2 9 -0.00 -0.00 0.05 -0.00 0.02 -0.00 -0.00 -0.01 0.03 3 9 -0.07 -0.00 -0.20 -0.01 -0.07 -0.05 0.01 0.03 -0.03 4 8 0.24 0.09 -0.04 0.04 0.02 -0.03 0.04 -0.03 -0.05 5 7 -0.03 0.03 0.08 -0.01 -0.02 0.02 0.02 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 -0.01 -0.01 0.00 9 7 -0.00 -0.01 -0.02 0.00 0.02 -0.01 -0.00 0.01 0.00 10 6 0.13 0.01 -0.11 0.04 0.04 -0.01 0.01 0.02 -0.04 11 6 0.07 -0.04 -0.15 0.03 0.16 0.13 -0.01 0.03 -0.01 12 6 0.08 0.02 -0.05 0.04 0.04 -0.04 -0.07 -0.03 -0.00 13 6 0.06 -0.09 -0.01 0.06 -0.19 -0.05 -0.01 0.03 0.00 14 6 -0.07 -0.14 -0.13 -0.01 0.23 0.15 0.00 0.01 0.01 15 6 0.01 -0.02 0.01 0.03 0.04 0.02 -0.00 0.02 0.00 16 6 0.02 -0.05 0.02 0.03 -0.09 -0.03 0.01 0.02 0.02 17 6 -0.05 -0.10 0.04 0.03 -0.19 -0.04 -0.02 0.03 0.01 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 -0.01 0.02 0.01 0.00 -0.01 0.03 20 6 -0.09 0.02 0.14 -0.06 0.16 0.07 -0.00 -0.04 0.02 21 6 -0.05 0.09 0.04 -0.01 -0.02 0.01 0.02 -0.00 0.01 22 6 0.03 -0.11 0.02 -0.06 0.09 0.04 0.00 0.01 0.00 23 6 -0.12 0.00 0.09 -0.06 0.12 0.04 0.01 -0.03 0.02 24 6 -0.03 0.02 -0.04 -0.02 -0.01 -0.04 0.00 -0.00 -0.00 25 6 -0.00 -0.00 -0.02 0.03 -0.04 0.01 -0.01 -0.01 0.00 26 6 -0.04 -0.00 -0.04 -0.04 -0.01 -0.03 0.03 -0.17 -0.05 27 6 0.00 -0.00 -0.06 -0.01 0.04 -0.04 -0.03 0.18 0.05 28 6 -0.03 -0.02 -0.00 -0.03 0.02 0.01 -0.03 0.18 0.05 29 6 0.02 0.01 -0.02 0.02 -0.00 -0.02 0.03 -0.17 -0.05 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 0.02 -0.02 0.01 0.00 -0.02 -0.01 32 1 0.01 0.00 -0.17 0.02 0.22 0.16 -0.02 0.04 -0.01 33 1 0.07 0.11 -0.12 0.05 0.08 -0.15 -0.09 -0.10 0.20 34 1 0.19 -0.08 -0.04 0.16 0.01 0.00 -0.25 -0.08 -0.10 35 1 -0.12 -0.28 -0.24 -0.01 0.28 0.18 -0.01 0.01 -0.00 36 1 -0.14 -0.09 0.01 -0.00 0.26 0.14 0.00 -0.00 0.01 37 1 -0.14 -0.16 -0.08 -0.01 0.21 0.08 0.01 0.02 0.02 38 1 0.20 0.09 -0.00 0.01 0.01 -0.04 0.09 -0.02 -0.06 39 1 -0.09 -0.12 -0.02 0.04 -0.30 -0.08 -0.04 0.06 0.01 40 1 0.03 -0.01 0.16 0.02 -0.01 0.03 0.02 0.00 0.04 41 1 -0.12 0.07 0.16 -0.08 0.27 0.09 -0.02 -0.07 0.02 42 1 -0.08 0.17 0.05 -0.01 -0.01 0.01 0.03 -0.01 0.01 43 1 0.05 -0.22 -0.00 -0.12 0.18 0.09 -0.01 0.06 0.01 44 1 0.03 -0.05 -0.07 0.05 -0.04 0.00 -0.03 -0.01 -0.00 45 1 -0.08 -0.00 -0.04 -0.06 -0.03 -0.04 0.07 -0.39 -0.12 46 1 0.02 -0.01 -0.10 0.00 0.08 -0.05 -0.07 0.38 0.11 47 1 -0.04 -0.05 0.02 -0.05 0.05 0.04 -0.07 0.39 0.11 48 1 0.06 0.01 -0.02 0.04 -0.01 -0.02 0.07 -0.39 -0.11 31 32 33 A A A Frequencies -- 407.8051 442.8486 467.5154 Red. masses -- 2.8405 5.9000 5.0673 Frc consts -- 0.2783 0.6817 0.6526 IR Inten -- 1.1368 0.2625 0.1235 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.03 0.00 -0.09 0.00 -0.03 0.00 0.04 -0.00 2 9 0.01 0.01 -0.05 0.03 0.02 -0.04 -0.01 -0.00 0.00 3 9 -0.02 -0.05 0.07 -0.03 0.01 0.04 0.00 -0.00 -0.01 4 8 -0.08 0.05 0.11 -0.08 -0.06 0.01 -0.00 0.01 -0.02 5 7 -0.03 -0.02 -0.00 0.01 0.00 -0.02 -0.00 -0.00 -0.00 6 7 -0.01 0.05 0.01 0.22 -0.01 0.12 -0.00 -0.12 -0.05 7 7 -0.02 -0.01 0.00 -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 -0.00 0.00 -0.06 -0.02 -0.04 0.03 -0.11 -0.03 10 6 -0.02 -0.05 0.09 0.01 -0.03 0.06 0.01 0.02 -0.01 11 6 0.01 -0.08 -0.01 0.14 0.00 -0.01 -0.02 0.02 0.04 12 6 0.15 0.07 0.01 -0.02 -0.00 0.05 -0.01 0.00 -0.00 13 6 0.01 -0.05 0.00 -0.00 0.01 0.03 0.01 0.01 -0.00 14 6 -0.01 -0.06 -0.04 -0.02 -0.01 -0.00 0.02 0.04 0.04 15 6 0.00 -0.02 -0.01 0.15 0.01 -0.02 -0.00 -0.07 -0.01 16 6 -0.02 -0.03 -0.03 -0.02 0.01 -0.02 0.01 0.01 -0.00 17 6 0.04 -0.05 -0.02 -0.01 0.10 0.04 0.00 -0.02 -0.01 18 6 -0.01 0.02 0.00 0.12 -0.01 0.18 -0.03 0.06 -0.01 19 6 -0.01 0.01 -0.06 -0.02 0.03 -0.03 0.01 -0.01 0.01 20 6 0.01 0.07 -0.04 0.03 -0.05 -0.04 -0.01 0.01 0.01 21 6 -0.03 0.01 -0.01 0.01 -0.01 -0.01 0.00 -0.01 0.00 22 6 0.01 -0.05 -0.02 0.02 -0.09 0.19 0.02 -0.13 -0.06 23 6 -0.01 0.05 -0.04 0.00 -0.05 -0.05 -0.00 0.01 0.01 24 6 0.00 0.01 0.01 -0.04 0.09 -0.14 -0.05 0.30 0.11 25 6 0.02 0.02 -0.00 -0.01 0.01 0.00 0.00 -0.01 0.00 26 6 0.02 -0.09 -0.02 -0.11 0.01 -0.13 0.01 0.02 0.02 27 6 -0.01 0.08 0.03 -0.01 0.05 -0.20 -0.00 0.02 0.04 28 6 -0.01 0.08 0.02 -0.08 -0.04 -0.00 0.04 -0.18 -0.05 29 6 0.01 -0.09 -0.02 0.06 0.01 -0.10 0.03 -0.19 -0.04 30 6 -0.00 0.01 0.00 -0.01 0.01 0.04 -0.02 0.10 0.03 31 6 -0.00 0.01 -0.00 0.02 0.01 0.15 -0.06 0.29 0.06 32 1 0.03 -0.12 -0.01 0.21 -0.02 0.04 -0.04 0.04 0.03 33 1 0.18 0.21 -0.40 -0.03 -0.02 0.14 -0.02 -0.01 0.04 34 1 0.50 0.17 0.21 -0.11 0.02 0.02 -0.05 -0.02 -0.03 35 1 0.01 -0.07 -0.04 -0.06 -0.09 -0.08 0.03 0.10 0.08 36 1 -0.01 -0.03 -0.05 -0.08 0.10 0.10 0.04 0.01 0.01 37 1 -0.04 -0.09 -0.06 -0.11 -0.06 -0.03 0.06 0.06 0.03 38 1 -0.19 0.04 0.13 -0.10 -0.07 -0.03 0.03 0.01 -0.01 39 1 0.07 -0.10 -0.01 -0.02 0.19 0.07 -0.00 -0.04 -0.02 40 1 -0.04 -0.00 -0.08 -0.05 0.10 -0.03 0.03 -0.04 0.01 41 1 0.04 0.11 -0.04 0.08 -0.06 -0.06 -0.02 0.00 0.01 42 1 -0.05 0.03 -0.01 0.02 -0.02 -0.01 0.00 -0.01 -0.00 43 1 0.02 -0.09 -0.03 -0.12 -0.14 0.30 0.04 -0.13 -0.08 44 1 0.05 0.02 0.00 -0.02 0.02 0.01 0.00 -0.00 0.00 45 1 0.04 -0.19 -0.05 -0.24 -0.05 -0.15 0.07 -0.20 -0.04 46 1 -0.03 0.16 0.06 0.04 0.04 -0.27 0.03 -0.18 -0.01 47 1 -0.02 0.17 0.05 -0.12 -0.11 0.05 0.10 -0.46 -0.14 48 1 0.03 -0.20 -0.06 0.20 -0.02 -0.10 0.06 -0.48 -0.13 34 35 36 A A A Frequencies -- 481.1711 516.3410 526.5579 Red. masses -- 3.0252 6.3256 5.8326 Frc consts -- 0.4127 0.9936 0.9528 IR Inten -- 13.4076 9.3322 38.3825 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 0.01 -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 0.11 0.03 0.13 5 7 0.00 -0.00 -0.01 0.00 -0.00 0.01 0.00 0.00 0.02 6 7 0.02 0.00 0.02 0.03 -0.00 0.03 0.05 -0.05 0.05 7 7 -0.00 -0.01 -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 -0.03 0.01 10 6 -0.01 0.04 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 0.02 -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 0.00 0.01 -0.01 0.00 0.01 0.00 -0.04 0.10 -0.00 16 6 -0.05 0.20 0.05 -0.02 0.04 -0.15 -0.04 -0.02 0.15 17 6 0.05 -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 0.04 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 0.19 -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 0.04 0.03 0.02 0.07 23 6 -0.03 0.11 0.02 0.09 -0.04 0.25 0.10 0.03 -0.04 24 6 0.00 -0.00 -0.02 0.01 0.01 -0.02 0.03 0.04 -0.03 25 6 0.01 0.00 0.01 0.00 0.00 -0.00 0.00 -0.02 -0.01 26 6 -0.00 0.00 -0.01 0.01 0.00 -0.01 0.02 0.03 -0.02 27 6 -0.00 0.00 -0.02 0.00 0.01 -0.03 0.01 0.03 -0.05 28 6 -0.00 0.00 0.00 0.01 0.00 -0.00 0.03 -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 -0.01 0.02 -0.01 -0.01 0.03 -0.03 0.01 0.06 32 1 -0.00 -0.01 -0.04 -0.01 -0.05 0.03 -0.05 -0.01 -0.02 33 1 -0.03 -0.01 0.16 0.05 0.01 -0.24 0.04 -0.06 -0.56 34 1 -0.12 -0.01 -0.01 0.19 0.06 0.08 0.32 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 0.03 -0.06 -0.07 37 1 0.02 -0.02 0.03 0.01 -0.01 -0.03 0.01 0.02 0.05 38 1 -0.11 -0.06 -0.13 -0.21 -0.04 -0.02 0.04 0.02 0.07 39 1 0.14 -0.56 -0.13 -0.11 0.03 -0.26 -0.03 -0.01 -0.04 40 1 0.13 -0.57 -0.15 0.16 -0.07 0.35 -0.17 -0.04 -0.15 41 1 0.00 0.01 -0.00 -0.32 -0.15 0.29 -0.21 -0.02 -0.16 42 1 -0.01 -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 -0.01 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 0.00 -0.01 -0.01 0.00 -0.01 -0.00 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 0.00 0.01 0.00 -0.01 0.04 -0.03 -0.03 48 1 0.02 0.01 -0.01 0.03 0.01 -0.02 0.07 -0.02 -0.05 37 38 39 A A A Frequencies -- 537.2320 565.0213 569.7293 Red. masses -- 8.8896 1.3290 3.3983 Frc consts -- 1.5117 0.2500 0.6499 IR Inten -- 12.9582 122.5639 48.7998 Atom AN X Y Z X Y Z X Y Z 1 16 0.15 0.06 -0.13 0.00 0.02 -0.03 0.01 -0.03 0.02 2 9 0.00 -0.01 0.02 0.00 -0.00 -0.01 0.01 0.02 -0.07 3 9 0.03 0.01 0.00 0.00 -0.00 0.01 0.01 -0.01 0.03 4 8 0.01 0.00 0.02 -0.03 0.02 -0.03 0.00 -0.01 -0.01 5 7 0.00 0.00 0.00 -0.02 -0.01 -0.02 -0.01 -0.00 -0.01 6 7 0.04 -0.01 0.04 0.00 0.00 0.02 0.00 0.01 -0.01 7 7 0.00 0.00 0.00 0.00 0.01 0.01 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 0.29 0.10 -0.15 -0.01 0.02 0.01 0.02 -0.09 -0.04 10 6 -0.02 -0.01 -0.01 -0.00 -0.01 -0.01 -0.01 0.00 -0.00 11 6 0.01 0.00 -0.01 -0.02 -0.04 0.04 0.00 0.03 -0.04 12 6 -0.00 -0.01 -0.02 -0.01 -0.01 -0.04 -0.01 0.00 -0.02 13 6 -0.03 0.00 -0.01 -0.01 0.01 0.00 -0.02 -0.01 0.03 14 6 -0.00 -0.01 -0.01 0.00 0.01 0.02 -0.01 -0.03 -0.03 15 6 0.01 0.03 -0.02 0.00 -0.06 0.00 -0.02 0.11 0.00 16 6 -0.01 0.01 0.02 -0.02 0.02 0.00 -0.06 -0.02 -0.02 17 6 -0.02 0.00 -0.02 0.01 -0.01 -0.00 0.06 -0.01 0.04 18 6 -0.08 -0.05 0.11 0.00 0.03 0.02 0.02 -0.08 -0.02 19 6 -0.00 -0.01 0.01 -0.01 -0.02 0.00 -0.07 -0.02 0.01 20 6 -0.02 0.00 -0.02 0.01 0.00 0.01 0.06 0.01 0.03 21 6 0.00 0.00 0.00 0.01 0.01 0.01 0.01 0.00 0.01 22 6 0.06 -0.01 0.13 0.01 -0.02 0.01 -0.01 0.06 0.01 23 6 0.02 0.00 0.00 0.00 0.01 0.01 0.00 0.01 0.00 24 6 -0.25 -0.07 0.10 0.00 0.02 0.00 0.02 -0.11 -0.03 25 6 0.00 -0.00 -0.00 -0.02 -0.00 -0.01 -0.01 -0.00 -0.01 26 6 -0.26 -0.04 -0.01 0.01 -0.02 -0.01 -0.02 0.06 0.02 27 6 -0.17 -0.07 0.14 0.01 -0.02 -0.01 -0.01 0.07 0.03 28 6 -0.24 -0.04 -0.03 0.00 0.02 0.00 -0.00 -0.05 -0.02 29 6 -0.12 -0.07 0.15 -0.00 0.02 -0.00 0.00 -0.05 -0.02 30 6 0.08 0.03 -0.04 -0.01 0.03 0.01 0.03 -0.18 -0.06 31 6 0.29 0.07 -0.06 0.01 -0.06 -0.00 -0.03 0.26 0.10 32 1 0.03 -0.01 0.00 -0.03 -0.03 0.04 0.02 -0.00 -0.05 33 1 0.00 -0.01 -0.08 -0.01 -0.00 -0.03 -0.01 0.01 -0.01 34 1 0.04 0.00 0.00 0.01 -0.02 -0.04 0.00 -0.00 -0.01 35 1 -0.01 -0.02 -0.02 0.02 0.08 0.06 -0.01 -0.10 -0.07 36 1 -0.01 0.01 0.00 0.02 0.02 -0.03 -0.02 -0.03 -0.00 37 1 -0.01 -0.01 -0.01 0.02 -0.00 -0.04 -0.03 -0.02 0.03 38 1 -0.04 -0.01 -0.01 0.79 0.20 0.52 0.51 0.10 0.28 39 1 -0.01 -0.01 -0.02 0.05 -0.01 0.03 0.09 0.00 0.08 40 1 -0.02 -0.02 -0.02 -0.01 -0.06 -0.01 -0.09 -0.02 -0.01 41 1 -0.04 -0.01 -0.02 0.01 -0.00 0.01 0.09 0.01 0.02 42 1 0.00 0.01 0.00 0.04 0.02 0.03 0.03 0.01 0.02 43 1 0.03 -0.00 0.15 0.00 -0.07 0.02 -0.01 0.11 0.01 44 1 0.00 -0.00 -0.00 -0.03 -0.01 -0.01 -0.02 -0.01 -0.01 45 1 -0.18 -0.04 -0.00 0.02 -0.06 -0.02 -0.06 0.36 0.11 46 1 -0.12 -0.05 0.07 0.01 -0.07 -0.02 -0.07 0.35 0.12 47 1 -0.36 -0.11 0.13 0.01 -0.02 -0.01 -0.05 0.21 0.04 48 1 -0.32 -0.10 0.13 0.01 -0.02 -0.01 -0.05 0.19 0.04 40 41 42 A A A Frequencies -- 577.4524 579.6955 606.2647 Red. masses -- 7.0336 4.6789 3.7892 Frc consts -- 1.3818 0.9264 0.8206 IR Inten -- 0.5719 11.2832 23.6073 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.01 0.01 -0.04 0.07 -0.02 -0.05 0.08 2 9 -0.00 -0.01 0.02 0.02 0.04 -0.12 -0.04 -0.02 0.08 3 9 -0.02 -0.00 -0.02 0.04 -0.01 0.07 -0.00 0.00 -0.06 4 8 -0.01 0.00 -0.00 0.07 -0.03 0.01 -0.10 -0.08 0.04 5 7 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.02 6 7 -0.03 0.01 -0.03 0.02 -0.06 -0.06 0.04 0.00 -0.08 7 7 -0.00 -0.00 -0.00 0.01 -0.01 0.01 -0.01 -0.01 -0.03 8 7 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 -0.01 0.02 9 7 -0.08 0.02 -0.13 -0.00 0.06 -0.00 0.03 0.01 -0.01 10 6 0.01 0.00 0.00 -0.04 0.03 -0.01 -0.00 0.01 0.08 11 6 -0.02 -0.02 0.02 0.02 0.12 -0.12 0.08 0.02 -0.05 12 6 0.01 0.00 0.01 -0.02 0.01 -0.02 0.03 0.06 0.11 13 6 0.02 0.01 -0.01 -0.07 -0.04 0.07 0.04 0.04 -0.06 14 6 0.00 0.01 0.01 -0.00 -0.03 -0.05 0.00 -0.04 -0.05 15 6 -0.01 -0.04 -0.01 -0.03 0.20 -0.03 0.03 0.18 -0.04 16 6 0.04 0.00 -0.00 -0.15 -0.07 -0.02 0.14 -0.03 -0.02 17 6 -0.01 0.00 -0.01 0.09 0.00 0.08 -0.08 -0.00 -0.09 18 6 -0.01 0.02 -0.02 0.01 -0.06 -0.03 0.02 -0.07 -0.05 19 6 0.03 0.01 -0.01 -0.16 -0.04 0.03 0.13 0.03 -0.01 20 6 -0.02 -0.00 -0.00 0.11 0.02 0.04 -0.10 -0.03 -0.04 21 6 -0.00 -0.00 -0.00 0.01 -0.00 0.01 0.00 -0.02 -0.02 22 6 -0.01 -0.00 -0.04 -0.01 0.02 -0.03 -0.03 0.03 -0.04 23 6 -0.01 -0.00 0.00 0.03 0.02 -0.01 -0.03 0.05 0.04 24 6 0.07 -0.03 0.12 -0.03 0.11 0.05 -0.02 0.03 0.02 25 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.00 0.00 0.00 26 6 0.05 -0.03 0.11 -0.01 -0.02 0.01 -0.03 0.01 0.02 27 6 0.08 -0.01 0.09 0.00 -0.03 0.01 -0.01 0.00 0.02 28 6 -0.13 0.04 -0.20 -0.03 -0.00 -0.02 -0.03 -0.02 -0.00 29 6 -0.07 0.06 -0.23 -0.02 0.01 -0.01 -0.01 -0.02 0.01 30 6 -0.08 0.03 -0.15 -0.03 0.15 0.03 -0.00 0.04 0.01 31 6 0.23 -0.10 0.49 0.06 -0.16 -0.01 0.02 -0.01 -0.03 32 1 -0.03 -0.00 0.02 0.05 0.08 -0.12 0.17 -0.05 -0.02 33 1 0.00 0.00 0.03 -0.01 0.00 -0.04 0.03 0.09 0.11 34 1 -0.01 0.00 0.01 0.00 0.00 -0.02 0.03 0.13 0.14 35 1 0.01 0.05 0.04 -0.01 -0.24 -0.16 -0.02 -0.17 -0.14 36 1 0.02 -0.01 -0.02 -0.03 -0.08 0.03 -0.05 0.01 0.05 37 1 0.02 0.01 -0.01 -0.05 0.01 0.14 -0.08 -0.06 0.01 38 1 -0.13 -0.02 -0.07 0.13 -0.02 -0.05 0.53 0.05 0.35 39 1 -0.03 0.00 -0.03 0.16 0.01 0.14 -0.12 0.00 -0.13 40 1 0.06 0.02 0.02 -0.27 -0.00 -0.05 0.22 0.03 0.06 41 1 -0.02 -0.00 -0.00 0.17 0.03 0.02 -0.17 -0.12 -0.03 42 1 -0.01 -0.01 -0.01 0.01 -0.00 0.01 0.01 -0.05 -0.03 43 1 0.02 -0.03 -0.07 -0.00 0.22 -0.02 -0.01 0.22 -0.05 44 1 0.00 0.00 0.00 0.00 -0.01 -0.00 -0.01 0.02 0.02 45 1 0.25 0.01 0.13 0.06 -0.30 -0.07 -0.02 -0.08 -0.01 46 1 -0.04 -0.08 0.25 0.04 -0.30 -0.05 0.00 -0.07 -0.01 47 1 -0.02 0.11 -0.35 0.03 -0.27 -0.10 -0.02 -0.13 -0.01 48 1 -0.25 0.03 -0.25 0.00 -0.25 -0.09 -0.01 -0.11 -0.02 43 44 45 A A A Frequencies -- 612.3474 622.7668 639.4488 Red. masses -- 5.7151 5.3393 3.2475 Frc consts -- 1.2626 1.2201 0.7824 IR Inten -- 3.7998 12.5680 28.1277 Atom AN X Y Z X Y Z X Y Z 1 16 -0.06 -0.03 0.11 0.04 -0.00 -0.10 -0.02 -0.01 0.00 2 9 0.01 -0.06 -0.01 -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 0.00 0.04 0.02 -0.04 0.01 0.02 0.00 0.05 0.03 5 7 -0.02 -0.02 -0.01 -0.02 -0.02 -0.01 -0.06 -0.05 -0.04 6 7 0.05 0.05 -0.14 -0.06 -0.05 0.10 0.01 0.01 -0.02 7 7 0.02 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 -0.00 -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 -0.06 -0.01 -0.00 -0.10 -0.04 11 6 0.19 -0.03 0.07 -0.10 -0.05 0.00 0.05 -0.08 0.07 12 6 -0.01 -0.09 -0.10 -0.01 -0.04 -0.03 -0.03 -0.11 -0.13 13 6 -0.01 -0.06 -0.02 0.12 -0.03 -0.00 0.03 0.04 0.02 14 6 0.01 0.06 0.06 -0.03 -0.04 -0.05 -0.00 0.02 0.02 15 6 0.14 0.00 -0.05 -0.15 0.22 0.13 0.02 0.07 0.03 16 6 -0.09 0.30 0.08 0.07 0.17 0.00 0.04 -0.01 -0.02 17 6 -0.01 -0.03 -0.02 0.07 -0.04 0.04 0.01 0.10 0.05 18 6 -0.01 0.04 -0.07 0.03 -0.17 0.00 0.01 -0.05 -0.03 19 6 -0.02 -0.00 0.01 0.10 0.06 -0.03 0.05 -0.06 -0.03 20 6 -0.03 0.06 -0.00 0.03 0.06 0.10 0.06 -0.10 0.02 21 6 0.02 0.05 0.02 0.02 0.02 0.01 0.05 0.07 0.05 22 6 -0.06 -0.00 -0.09 0.02 0.05 0.07 -0.02 0.01 -0.02 23 6 0.07 -0.26 -0.06 -0.01 -0.21 -0.05 -0.07 0.21 0.05 24 6 -0.01 -0.02 0.02 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 0.01 -0.02 26 6 -0.05 -0.02 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 -0.02 0.00 -0.01 -0.01 30 6 0.00 -0.01 -0.01 -0.01 0.06 0.02 -0.00 0.02 0.00 31 6 0.02 0.02 -0.04 -0.01 -0.03 0.03 0.00 0.00 -0.01 32 1 0.24 -0.02 0.13 -0.13 -0.07 -0.03 0.07 -0.06 0.09 33 1 -0.00 -0.07 -0.21 -0.00 -0.03 -0.12 -0.03 -0.07 -0.24 34 1 0.10 -0.08 -0.05 0.06 -0.02 0.01 0.07 -0.11 -0.08 35 1 -0.06 0.07 0.01 -0.02 0.01 -0.02 -0.04 0.11 0.04 36 1 -0.08 0.26 0.18 -0.01 -0.03 -0.09 -0.04 0.15 0.05 37 1 -0.09 -0.05 -0.12 -0.02 -0.05 -0.09 -0.04 -0.06 -0.16 38 1 -0.07 0.04 0.13 -0.07 0.01 0.08 -0.25 0.00 0.02 39 1 -0.02 0.04 0.00 0.01 0.04 0.02 0.03 -0.02 0.01 40 1 -0.03 -0.04 -0.02 0.20 0.17 0.11 0.16 -0.34 -0.06 41 1 -0.14 0.44 0.10 0.04 0.42 0.15 0.21 -0.51 -0.10 42 1 0.06 0.11 0.07 0.05 0.06 0.04 0.16 0.18 0.14 43 1 0.04 -0.01 -0.18 -0.11 0.34 0.19 -0.03 0.12 -0.00 44 1 -0.03 -0.01 -0.03 -0.02 -0.00 -0.02 -0.02 -0.01 -0.04 45 1 -0.04 -0.00 0.04 0.06 -0.09 -0.06 -0.01 -0.03 0.01 46 1 -0.01 0.00 0.04 0.02 -0.09 -0.05 0.01 -0.02 0.00 47 1 -0.08 0.01 0.03 0.10 -0.18 -0.08 -0.01 -0.06 -0.01 48 1 -0.06 0.01 0.01 0.07 -0.17 -0.06 0.00 -0.05 -0.02 46 47 48 A A A Frequencies -- 658.2206 660.2381 681.9335 Red. masses -- 3.9062 7.0800 4.0073 Frc consts -- 0.9971 1.8184 1.0980 IR Inten -- 24.4827 2.2462 14.2974 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 -0.00 -0.02 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 0.01 -0.00 0.01 -0.00 0.00 -0.00 -0.09 -0.02 -0.02 4 8 0.01 0.04 -0.03 -0.00 -0.01 0.00 -0.02 -0.03 0.08 5 7 0.19 0.10 0.14 -0.06 -0.03 -0.04 0.02 0.02 0.02 6 7 -0.01 0.02 0.01 0.01 -0.03 0.06 0.06 -0.13 -0.05 7 7 -0.13 -0.05 -0.07 0.04 0.01 0.02 0.06 0.03 0.04 8 7 0.08 0.13 0.07 -0.02 -0.04 -0.02 0.11 0.07 0.08 9 7 0.00 -0.00 0.01 0.01 -0.01 0.06 0.01 -0.00 -0.00 10 6 0.02 -0.06 -0.04 -0.01 0.03 0.01 -0.11 -0.00 -0.02 11 6 0.04 -0.07 0.06 -0.02 0.02 -0.02 -0.07 0.07 -0.06 12 6 0.07 -0.12 -0.01 -0.02 0.05 0.01 -0.07 -0.02 -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 0.00 0.05 0.05 -0.02 -0.00 0.03 -0.01 0.07 -0.07 16 6 -0.02 0.02 0.01 0.01 -0.01 -0.00 0.07 0.03 -0.02 17 6 -0.00 0.03 0.01 0.00 -0.02 -0.01 0.08 0.02 0.02 18 6 0.01 -0.07 -0.02 -0.00 0.01 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 -0.02 -0.01 -0.01 0.01 0.00 0.07 -0.00 0.07 21 6 -0.16 -0.06 -0.12 0.05 0.02 0.04 -0.06 -0.05 -0.04 22 6 -0.01 0.02 -0.00 0.01 -0.02 0.05 0.01 -0.05 0.01 23 6 -0.01 0.05 0.01 0.01 -0.02 -0.01 -0.03 -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 -0.02 0.01 -0.01 0.01 -0.08 -0.07 -0.06 26 6 -0.03 0.00 0.06 -0.16 -0.11 0.27 0.00 -0.07 -0.02 27 6 0.06 0.02 0.02 0.34 0.04 0.05 0.01 -0.06 -0.02 28 6 -0.05 -0.02 -0.01 -0.29 -0.05 -0.01 -0.02 0.04 0.01 29 6 0.03 0.00 -0.04 0.19 0.11 -0.23 -0.01 0.04 0.01 30 6 -0.01 0.02 -0.01 -0.03 0.01 -0.07 0.01 -0.06 -0.02 31 6 -0.02 0.01 -0.04 -0.13 0.05 -0.24 -0.00 0.01 -0.00 32 1 0.03 -0.05 0.07 -0.04 0.01 -0.05 -0.01 0.03 -0.03 33 1 0.09 -0.25 0.03 -0.03 0.09 0.01 -0.03 -0.07 -0.30 34 1 0.02 -0.14 -0.04 -0.02 0.06 0.02 0.10 0.02 -0.01 35 1 -0.04 0.10 0.04 0.01 -0.05 -0.03 0.04 -0.06 -0.01 36 1 -0.03 0.12 0.04 0.01 -0.06 -0.02 0.03 -0.11 -0.06 37 1 -0.03 -0.06 -0.14 0.01 0.01 0.04 0.02 0.07 0.15 38 1 0.02 0.05 0.12 0.01 -0.02 -0.04 0.03 -0.03 0.04 39 1 0.01 0.01 0.02 -0.00 -0.01 -0.01 0.06 0.02 0.01 40 1 -0.01 -0.13 -0.04 -0.01 0.07 0.02 0.18 0.01 0.07 41 1 0.04 -0.12 -0.03 -0.02 0.07 0.02 0.13 0.01 0.05 42 1 -0.53 -0.27 -0.37 0.16 0.07 0.11 -0.21 -0.16 -0.15 43 1 -0.04 0.15 0.04 -0.04 -0.06 0.09 0.09 -0.38 -0.07 44 1 -0.07 -0.02 -0.07 0.03 0.01 0.03 -0.27 -0.21 -0.21 45 1 -0.01 -0.05 0.04 -0.09 -0.09 0.28 -0.02 0.05 0.01 46 1 0.06 -0.02 0.01 0.32 0.04 0.09 -0.01 0.04 0.01 47 1 -0.03 -0.08 -0.03 -0.26 -0.01 -0.06 -0.06 0.22 0.07 48 1 0.03 -0.05 -0.06 0.13 0.11 -0.23 -0.04 0.21 0.06 49 50 51 A A A Frequencies -- 689.1015 705.0569 731.4615 Red. masses -- 3.8707 5.6086 2.6907 Frc consts -- 1.0830 1.6427 0.8482 IR Inten -- 35.4689 9.2351 4.3472 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 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 -0.01 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 -0.03 0.07 0.01 0.02 -0.02 5 7 -0.09 -0.04 -0.07 0.04 0.05 0.04 -0.01 -0.03 -0.01 6 7 -0.03 0.09 0.03 0.05 0.22 -0.02 0.03 0.03 -0.03 7 7 0.18 0.10 0.12 -0.03 -0.05 -0.02 0.00 0.02 0.01 8 7 0.16 0.08 0.12 -0.01 -0.03 -0.01 -0.01 0.02 -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 -0.02 0.02 -0.14 0.06 -0.04 -0.04 -0.07 0.05 12 6 -0.02 0.08 0.02 -0.09 0.00 -0.12 0.03 -0.06 -0.00 13 6 -0.02 0.00 0.01 0.02 0.05 -0.01 -0.05 0.18 0.04 14 6 0.00 -0.01 -0.00 -0.01 0.03 0.03 -0.00 -0.01 0.01 15 6 0.02 -0.08 0.02 0.08 -0.23 -0.22 0.02 0.04 -0.03 16 6 -0.02 -0.02 0.00 0.06 -0.03 -0.02 0.03 -0.15 -0.03 17 6 -0.03 -0.01 -0.01 0.10 0.00 -0.01 0.03 -0.05 -0.02 18 6 0.02 -0.12 -0.04 0.09 -0.20 -0.01 0.02 -0.01 0.00 19 6 -0.03 -0.00 0.01 0.05 0.03 0.00 -0.02 0.02 0.01 20 6 -0.03 0.01 -0.03 0.08 0.02 0.07 -0.01 0.08 0.02 21 6 -0.05 -0.05 -0.03 -0.01 -0.01 0.01 0.00 0.01 -0.01 22 6 -0.00 0.03 -0.00 -0.01 0.05 0.04 0.02 -0.08 -0.01 23 6 0.01 -0.00 -0.00 -0.02 -0.03 0.00 0.02 -0.07 -0.02 24 6 0.00 -0.02 -0.00 0.01 -0.06 -0.02 -0.01 0.10 0.03 25 6 -0.15 -0.14 -0.12 0.04 -0.00 0.02 -0.02 0.01 -0.01 26 6 -0.00 0.04 0.01 -0.04 0.07 0.03 0.00 -0.05 -0.00 27 6 -0.01 0.04 0.01 -0.02 0.08 0.01 -0.00 -0.06 -0.02 28 6 0.01 -0.03 -0.01 -0.02 -0.07 -0.00 -0.02 0.06 0.03 29 6 0.01 -0.02 -0.01 0.01 -0.05 -0.02 -0.02 0.06 0.01 30 6 -0.01 0.04 0.01 -0.02 0.09 0.03 0.02 -0.11 -0.03 31 6 0.00 -0.01 0.00 0.01 -0.01 -0.02 0.00 0.03 0.00 32 1 0.00 -0.01 0.00 -0.05 0.07 0.04 0.00 -0.03 0.11 33 1 -0.05 0.18 0.08 -0.04 -0.11 -0.31 0.02 -0.05 0.05 34 1 -0.04 0.07 0.01 0.06 0.02 -0.05 -0.02 -0.09 -0.04 35 1 -0.01 0.01 -0.00 0.13 0.07 0.16 0.02 0.15 0.11 36 1 -0.00 0.02 0.01 0.13 -0.22 -0.19 0.03 0.02 -0.08 37 1 0.00 -0.02 -0.03 0.13 0.15 0.21 0.04 -0.04 -0.12 38 1 -0.08 -0.02 -0.09 0.04 -0.03 -0.02 -0.06 0.01 -0.02 39 1 -0.03 -0.02 -0.01 0.10 -0.02 -0.02 0.09 -0.28 -0.07 40 1 -0.07 0.02 -0.02 0.11 0.13 0.10 -0.11 0.40 0.10 41 1 -0.06 0.01 -0.02 0.12 0.07 0.07 0.00 0.02 0.01 42 1 -0.12 -0.14 -0.10 -0.03 -0.04 -0.01 0.00 0.04 0.00 43 1 -0.04 0.20 0.04 -0.01 0.15 0.05 -0.11 0.58 0.13 44 1 -0.52 -0.39 -0.38 0.11 0.04 0.07 -0.02 -0.00 -0.02 45 1 0.01 -0.02 -0.01 -0.06 0.00 0.01 0.00 -0.19 -0.05 46 1 0.00 -0.02 -0.00 -0.01 0.01 -0.01 0.01 -0.15 -0.04 47 1 0.03 -0.13 -0.04 -0.00 -0.25 -0.04 -0.03 0.12 0.05 48 1 0.02 -0.13 -0.04 0.05 -0.24 -0.07 -0.04 0.16 0.04 52 53 54 A A A Frequencies -- 734.8944 742.5685 758.2008 Red. masses -- 2.4326 7.2999 4.7865 Frc consts -- 0.7740 2.3716 1.6212 IR Inten -- 28.5554 6.4457 10.0986 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.01 -0.00 0.01 0.00 0.02 -0.03 -0.01 -0.01 2 9 0.00 -0.01 0.00 -0.04 0.04 -0.20 -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 -0.00 -0.01 0.01 0.01 -0.01 0.04 0.03 0.05 -0.03 5 7 0.01 0.04 0.01 0.01 -0.00 0.01 0.03 0.15 0.03 6 7 -0.02 0.05 0.02 0.01 0.03 -0.01 0.03 -0.03 -0.02 7 7 0.00 -0.03 -0.01 -0.01 0.01 0.00 0.00 -0.11 -0.00 8 7 0.01 -0.03 0.00 -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 0.05 -0.01 11 6 0.00 0.04 -0.02 -0.06 0.04 -0.04 0.05 -0.17 0.14 12 6 -0.04 0.08 -0.01 -0.01 -0.07 -0.05 -0.19 0.29 -0.15 13 6 0.03 -0.14 -0.04 0.03 -0.03 0.18 -0.01 0.04 0.03 14 6 -0.00 0.00 -0.01 -0.01 0.02 0.01 0.01 -0.10 -0.05 15 6 -0.00 -0.06 -0.01 -0.00 -0.03 -0.07 0.03 0.08 0.07 16 6 -0.03 0.11 0.03 0.09 0.02 -0.02 0.01 -0.03 -0.01 17 6 0.00 0.04 -0.00 -0.31 -0.18 0.39 -0.02 -0.03 0.05 18 6 0.00 -0.05 -0.01 0.01 -0.02 0.01 0.02 0.05 -0.02 19 6 0.00 -0.02 -0.00 0.19 0.08 -0.15 0.02 0.01 -0.02 20 6 0.02 -0.06 -0.01 -0.17 -0.04 -0.01 -0.01 0.01 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 0.01 -0.00 -0.03 23 6 -0.01 0.05 0.01 0.01 0.01 -0.04 0.00 -0.01 -0.01 24 6 -0.02 0.11 0.03 -0.01 0.02 0.01 0.03 -0.02 -0.02 25 6 0.02 -0.02 0.01 -0.01 0.01 -0.00 0.08 -0.08 0.03 26 6 0.01 -0.04 -0.01 -0.00 -0.00 -0.01 -0.00 -0.00 0.04 27 6 0.02 -0.06 -0.02 0.01 -0.01 -0.00 -0.03 0.01 -0.01 28 6 -0.01 0.07 0.02 -0.00 0.01 0.00 -0.00 -0.03 0.02 29 6 -0.01 0.07 0.02 0.00 0.01 0.00 -0.03 -0.02 -0.02 30 6 0.02 -0.12 -0.04 0.01 -0.02 -0.01 -0.02 0.03 0.02 31 6 -0.01 0.03 0.01 -0.00 0.01 0.00 0.02 -0.00 -0.01 32 1 -0.02 0.03 -0.04 -0.04 0.05 -0.02 0.08 -0.16 0.17 33 1 -0.03 0.06 -0.05 0.00 -0.10 -0.09 -0.18 0.22 -0.14 34 1 -0.01 0.11 0.02 0.03 -0.08 -0.05 -0.17 0.33 -0.13 35 1 0.01 -0.05 -0.03 0.04 0.00 0.05 -0.04 0.13 0.02 36 1 0.01 -0.05 -0.00 0.04 -0.09 -0.06 -0.02 0.10 -0.07 37 1 0.00 0.03 0.07 0.04 0.08 0.13 -0.01 -0.23 -0.39 38 1 0.03 -0.01 -0.01 0.08 0.00 0.07 -0.06 0.04 -0.06 39 1 -0.05 0.24 0.04 -0.29 -0.17 0.41 0.01 -0.10 0.05 40 1 0.08 -0.31 -0.07 0.24 0.10 -0.11 0.00 0.10 0.01 41 1 0.00 -0.00 0.00 0.06 0.04 -0.07 0.05 -0.01 -0.01 42 1 0.00 -0.05 -0.00 -0.03 0.02 -0.01 -0.02 -0.20 0.01 43 1 -0.14 0.69 0.15 -0.02 0.10 0.04 0.02 0.01 -0.04 44 1 0.03 -0.01 0.02 0.01 0.01 -0.00 0.11 -0.06 0.07 45 1 0.04 -0.22 -0.07 0.01 -0.04 -0.02 -0.05 0.06 0.05 46 1 0.04 -0.18 -0.05 0.02 -0.03 -0.02 -0.07 0.06 0.04 47 1 -0.02 0.12 0.03 -0.01 0.01 0.00 0.00 -0.01 0.01 48 1 -0.03 0.16 0.04 0.00 0.02 0.00 -0.01 -0.01 -0.01 55 56 57 A A A Frequencies -- 770.8912 773.8995 777.2768 Red. masses -- 3.2160 2.0131 6.5489 Frc consts -- 1.1260 0.7104 2.3312 IR Inten -- 24.6018 51.5129 7.0583 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 0.01 -0.05 -0.01 0.01 -0.01 -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 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 4 8 -0.03 -0.05 0.09 -0.01 -0.02 0.03 0.00 -0.01 -0.01 5 7 0.02 0.03 0.02 0.00 -0.00 0.00 -0.01 -0.03 -0.01 6 7 -0.08 0.00 0.10 -0.02 -0.03 0.02 0.02 -0.02 0.10 7 7 -0.01 -0.02 -0.00 -0.00 0.00 -0.00 0.00 0.02 -0.00 8 7 0.00 -0.01 -0.00 -0.00 0.00 -0.00 -0.01 0.02 -0.00 9 7 0.00 -0.00 -0.00 0.01 0.01 -0.00 0.17 0.05 -0.08 10 6 -0.03 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 -0.00 11 6 0.19 0.10 -0.07 0.04 0.04 -0.03 -0.09 0.02 -0.03 12 6 -0.06 -0.02 -0.11 -0.00 -0.03 -0.02 0.04 -0.04 0.05 13 6 -0.03 0.10 0.02 -0.01 0.02 0.00 0.01 -0.04 -0.01 14 6 0.04 0.04 0.00 0.01 0.02 0.01 -0.02 0.00 -0.01 15 6 0.01 -0.12 0.15 -0.00 -0.03 0.04 -0.02 -0.01 0.06 16 6 0.03 -0.05 -0.02 0.01 -0.01 -0.00 -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 -0.02 -0.06 -0.07 -0.03 0.13 0.01 0.16 0.03 -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 0.02 -0.00 0.01 0.00 0.00 -0.02 -0.00 21 6 -0.01 -0.00 0.01 0.00 0.00 -0.00 0.01 0.01 -0.01 22 6 -0.00 0.06 -0.05 0.04 -0.14 -0.05 0.09 0.07 -0.09 23 6 0.01 -0.04 -0.00 0.00 -0.01 -0.00 -0.00 0.02 0.00 24 6 -0.01 0.06 0.02 0.03 -0.11 -0.04 0.18 0.07 -0.08 25 6 0.01 -0.01 0.00 -0.00 0.00 -0.00 -0.02 0.02 -0.00 26 6 0.02 -0.01 0.01 0.00 0.03 0.02 0.02 -0.08 0.29 27 6 0.00 -0.02 0.01 -0.01 0.02 0.00 -0.21 0.01 -0.18 28 6 0.01 0.03 0.01 0.02 -0.06 -0.01 0.01 -0.05 0.23 29 6 -0.01 0.03 0.01 0.00 -0.06 -0.02 -0.17 0.02 -0.16 30 6 0.01 -0.06 -0.02 -0.02 0.11 0.03 -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 0.11 -0.05 -0.22 0.01 0.01 -0.08 -0.13 0.04 -0.05 33 1 -0.04 -0.07 -0.21 0.00 -0.04 -0.05 0.04 -0.03 0.05 34 1 0.03 -0.02 -0.07 0.02 -0.03 -0.01 0.03 -0.05 0.05 35 1 -0.10 -0.34 -0.30 -0.02 -0.10 -0.07 0.03 0.01 0.04 36 1 -0.13 0.14 0.36 -0.03 0.02 0.09 0.03 -0.11 -0.09 37 1 -0.15 0.00 0.16 -0.04 0.03 0.09 0.04 0.06 0.07 38 1 0.08 -0.03 0.06 0.03 -0.01 0.02 0.01 -0.00 -0.01 39 1 0.07 -0.23 -0.05 0.01 -0.04 -0.01 -0.03 0.11 0.03 40 1 -0.00 0.21 0.07 0.00 0.04 0.02 0.02 -0.09 -0.02 41 1 0.03 -0.12 -0.02 0.01 -0.03 -0.00 -0.01 0.07 0.02 42 1 -0.03 -0.03 -0.01 -0.01 0.01 -0.00 0.01 0.04 0.00 43 1 0.05 -0.21 -0.12 -0.16 0.79 0.16 0.07 -0.14 -0.08 44 1 0.03 0.00 0.01 0.00 0.00 -0.00 -0.02 0.01 -0.01 45 1 0.05 -0.15 -0.03 -0.06 0.26 0.09 -0.25 -0.17 0.25 46 1 0.02 -0.16 -0.02 -0.07 0.29 0.10 -0.39 -0.15 0.07 47 1 0.02 0.01 -0.01 0.02 -0.00 -0.00 0.11 -0.02 0.11 48 1 -0.02 -0.01 -0.00 -0.01 0.02 0.00 -0.02 0.03 -0.15 58 59 60 A A A Frequencies -- 835.5488 845.3418 854.1168 Red. masses -- 1.5040 1.3209 4.9155 Frc consts -- 0.6187 0.5562 2.1128 IR Inten -- 17.6477 9.6903 39.7045 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 -0.00 -0.00 0.01 0.00 0.00 -0.15 -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 0.04 -0.01 0.06 7 7 -0.00 0.00 0.00 -0.00 -0.00 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 -0.00 -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 0.00 -0.00 -0.00 -0.08 0.01 -0.00 12 6 0.00 -0.03 -0.03 -0.00 0.00 -0.00 0.01 -0.01 0.04 13 6 -0.02 0.08 0.02 -0.00 0.00 0.00 0.00 -0.04 -0.01 14 6 0.01 -0.01 -0.00 0.00 0.00 0.00 -0.03 -0.02 -0.02 15 6 0.01 -0.00 0.02 -0.00 -0.00 -0.00 0.03 -0.00 0.07 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 0.00 0.00 -0.01 0.00 -0.03 -0.00 0.12 0.05 -0.07 19 6 -0.01 0.05 0.01 -0.00 0.00 0.00 0.01 -0.01 -0.01 20 6 0.03 -0.11 -0.02 0.00 -0.00 -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 0.02 0.01 -0.01 -0.02 0.00 0.00 0.38 0.10 -0.08 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 0.05 0.01 0.02 0.00 -0.01 25 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.00 -0.00 26 6 -0.00 0.00 -0.01 0.02 -0.10 -0.02 -0.05 0.01 -0.10 27 6 0.01 -0.00 0.01 -0.01 0.04 0.01 0.05 -0.01 0.13 28 6 -0.01 0.00 -0.01 0.02 -0.08 -0.02 -0.11 -0.01 -0.10 29 6 0.00 -0.00 0.01 -0.01 0.05 0.01 0.01 -0.02 0.15 30 6 0.00 0.00 -0.00 -0.01 0.02 0.01 0.03 0.01 -0.02 31 6 -0.00 -0.00 0.00 0.00 -0.01 -0.00 -0.02 -0.00 0.01 32 1 0.02 -0.03 0.00 0.00 -0.00 -0.00 -0.11 0.04 -0.01 33 1 0.00 -0.04 -0.01 -0.00 -0.00 -0.00 0.02 -0.01 -0.01 34 1 -0.01 -0.05 -0.04 -0.00 -0.00 -0.00 0.04 0.00 0.05 35 1 -0.02 -0.01 -0.02 -0.00 -0.00 -0.00 0.03 0.04 0.05 36 1 -0.01 0.03 0.03 -0.00 0.00 0.01 0.04 -0.11 -0.14 37 1 -0.02 -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 -0.02 39 1 -0.12 0.48 0.11 -0.00 0.01 0.00 0.02 -0.08 -0.00 40 1 0.07 -0.27 -0.07 0.00 -0.00 -0.00 -0.00 0.07 0.02 41 1 -0.16 0.73 0.18 -0.00 0.01 0.00 0.05 -0.15 -0.04 42 1 -0.01 0.01 -0.00 -0.00 -0.00 -0.00 0.03 0.02 0.01 43 1 0.03 0.01 -0.03 -0.04 0.03 0.02 0.59 0.16 -0.25 44 1 -0.00 -0.00 -0.01 0.00 -0.00 -0.00 -0.01 0.01 0.00 45 1 0.01 -0.00 -0.01 -0.11 0.58 0.18 0.04 0.11 -0.07 46 1 0.01 -0.00 0.01 0.05 -0.31 -0.09 0.10 -0.12 0.07 47 1 -0.01 -0.01 -0.00 -0.10 0.57 0.17 -0.20 0.04 0.02 48 1 -0.01 -0.01 0.01 0.06 -0.32 -0.10 -0.11 -0.19 0.11 61 62 63 A A A Frequencies -- 866.8221 867.7495 879.1583 Red. masses -- 1.7014 1.6084 1.4264 Frc consts -- 0.7532 0.7136 0.6496 IR Inten -- 53.8892 73.4313 22.3110 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 -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 -0.01 -0.00 -0.00 0.00 -0.00 3 9 0.00 -0.00 -0.00 0.00 -0.02 -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 -0.01 5 7 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.03 0.02 0.02 6 7 -0.00 0.02 0.01 0.00 0.00 -0.00 0.00 0.00 0.00 7 7 -0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 8 7 -0.00 0.00 -0.00 0.00 0.00 0.00 0.03 0.02 0.02 9 7 -0.00 0.01 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 -0.01 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 -0.01 0.01 0.00 0.00 0.00 0.00 -0.00 0.00 16 6 -0.00 0.00 0.00 -0.02 0.08 0.02 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 0.02 -0.08 -0.02 -0.00 0.00 0.00 -0.00 -0.00 -0.00 19 6 0.00 -0.00 -0.00 0.04 -0.17 -0.04 0.00 0.00 -0.00 20 6 -0.00 0.00 0.00 0.01 -0.06 -0.01 0.00 0.00 0.00 21 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.12 -0.09 -0.09 22 6 0.01 0.03 -0.00 -0.00 -0.00 0.00 -0.01 -0.00 -0.00 23 6 -0.00 0.00 0.00 -0.03 0.10 0.03 0.00 -0.00 -0.00 24 6 -0.02 0.13 0.04 -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 -0.02 -0.02 -0.02 26 6 0.01 -0.05 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.02 -0.10 -0.02 -0.00 0.00 -0.00 -0.00 0.00 -0.00 28 6 -0.00 -0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 29 6 0.02 -0.10 -0.02 -0.00 0.00 -0.00 0.00 0.00 -0.00 30 6 -0.01 0.08 0.02 -0.00 -0.00 0.00 0.00 0.00 0.00 31 6 0.01 -0.04 -0.01 0.00 0.00 0.00 -0.00 0.00 0.00 32 1 -0.01 0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.01 0.00 33 1 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.02 -0.01 34 1 0.00 -0.00 -0.00 -0.00 -0.01 -0.01 0.00 0.01 0.01 35 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 36 1 0.00 -0.01 -0.01 -0.00 0.00 0.00 -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 -0.00 -0.00 -0.00 -0.01 0.01 0.00 -0.01 39 1 0.00 -0.00 0.00 -0.03 0.11 0.02 0.00 -0.00 0.01 40 1 -0.00 0.00 0.00 -0.21 0.87 0.22 0.01 -0.01 0.00 41 1 0.00 -0.00 -0.00 -0.06 0.26 0.06 0.01 0.00 0.00 42 1 0.00 0.00 0.00 0.01 0.01 0.00 0.67 0.48 0.50 43 1 0.03 -0.07 -0.03 -0.00 -0.00 0.00 -0.01 -0.00 0.00 44 1 0.00 0.00 0.00 0.00 -0.00 -0.00 0.13 0.09 0.10 45 1 -0.04 0.22 0.06 -0.00 -0.00 0.00 -0.00 -0.00 0.00 46 1 -0.10 0.55 0.16 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 47 1 -0.05 0.23 0.07 0.00 -0.00 -0.00 0.00 -0.00 -0.00 48 1 -0.13 0.65 0.20 0.00 -0.00 -0.00 0.00 0.00 -0.00 64 65 66 A A A Frequencies -- 902.1396 903.6871 917.1939 Red. masses -- 2.7124 1.4514 5.0905 Frc consts -- 1.3006 0.6984 2.5231 IR Inten -- 35.3297 6.8659 4.2179 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.05 -0.01 -0.01 2 9 -0.01 0.00 -0.02 0.00 -0.00 0.00 -0.00 0.00 -0.00 3 9 -0.02 -0.00 -0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 4 8 0.09 0.04 -0.14 -0.02 -0.01 0.02 0.02 0.01 -0.03 5 7 -0.01 -0.02 0.01 0.00 0.00 -0.00 -0.00 0.01 0.01 6 7 0.01 0.00 0.03 -0.00 -0.00 -0.01 -0.15 0.02 -0.22 7 7 0.03 0.03 -0.05 0.02 0.01 0.03 0.01 0.00 -0.01 8 7 0.00 0.00 0.01 0.02 0.02 0.02 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 -0.18 -0.02 0.01 0.04 0.00 0.00 -0.02 -0.03 0.00 11 6 0.03 -0.02 -0.00 -0.01 0.00 0.00 0.06 -0.03 -0.02 12 6 -0.10 -0.04 0.20 0.02 0.01 -0.03 -0.03 0.00 0.03 13 6 -0.05 -0.00 -0.00 0.01 0.00 0.00 -0.01 0.02 0.01 14 6 0.02 0.01 0.02 -0.00 -0.00 -0.00 0.05 0.05 0.04 15 6 0.02 -0.03 0.02 -0.00 0.01 -0.00 -0.04 0.00 -0.08 16 6 0.02 -0.00 0.02 -0.00 0.00 -0.00 0.00 -0.01 0.00 17 6 0.01 -0.00 0.02 -0.00 0.00 -0.00 0.00 -0.00 0.00 18 6 0.01 0.00 -0.02 -0.00 -0.00 0.00 -0.17 -0.06 0.09 19 6 0.05 0.01 -0.01 -0.01 -0.00 0.00 0.01 0.00 0.00 20 6 0.03 -0.00 0.02 -0.01 -0.00 -0.00 0.01 -0.01 -0.00 21 6 0.05 0.00 -0.01 0.02 0.02 0.02 0.00 -0.00 -0.00 22 6 -0.05 -0.00 -0.04 0.01 0.00 0.01 0.30 0.01 0.26 23 6 0.01 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 -0.08 -0.02 0.03 25 6 -0.05 -0.02 -0.03 -0.12 -0.09 -0.09 0.00 0.00 0.00 26 6 -0.00 0.00 -0.01 0.00 -0.00 0.00 0.04 -0.01 0.07 27 6 0.00 -0.00 0.01 -0.00 0.00 -0.00 -0.03 0.01 -0.06 28 6 -0.01 0.00 -0.01 0.00 -0.00 0.00 0.10 -0.01 0.07 29 6 -0.00 -0.00 0.01 0.00 0.00 -0.00 0.01 0.04 -0.12 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 0.00 0.00 -0.00 32 1 0.08 -0.12 -0.02 -0.02 0.03 0.00 0.07 -0.15 -0.09 33 1 -0.01 -0.02 -0.41 0.00 0.01 0.07 -0.02 0.02 -0.10 34 1 0.37 0.20 0.51 -0.06 -0.03 -0.09 0.08 0.07 0.11 35 1 -0.04 -0.02 -0.04 0.01 0.01 0.01 -0.07 -0.11 -0.13 36 1 -0.04 0.10 0.12 0.01 -0.02 -0.03 -0.08 0.20 0.30 37 1 -0.05 -0.04 -0.03 0.01 0.01 0.01 -0.11 -0.03 0.03 38 1 0.09 0.04 -0.15 -0.03 -0.01 0.02 -0.00 0.01 -0.01 39 1 0.05 -0.01 0.07 -0.01 0.00 -0.02 0.01 -0.01 0.01 40 1 0.10 0.03 0.03 -0.02 -0.00 -0.01 0.02 -0.00 0.01 41 1 0.07 0.04 0.01 -0.01 -0.00 -0.00 -0.01 0.06 0.01 42 1 -0.05 -0.10 -0.10 -0.14 -0.09 -0.09 0.01 -0.01 0.00 43 1 -0.09 -0.00 -0.01 0.02 0.00 0.00 0.55 0.08 0.09 44 1 0.15 0.19 0.19 0.67 0.47 0.49 -0.02 0.00 0.00 45 1 -0.01 -0.00 -0.01 0.00 -0.00 0.00 0.10 0.00 0.08 46 1 0.00 -0.00 0.01 -0.00 0.00 -0.00 -0.03 0.02 -0.08 47 1 -0.01 -0.00 -0.00 0.00 0.00 0.00 0.15 0.05 0.01 48 1 -0.01 -0.00 0.01 0.00 0.00 -0.00 0.10 0.06 -0.12 67 68 69 A A A Frequencies -- 962.0217 965.1208 974.5181 Red. masses -- 2.9269 3.8128 5.9607 Frc consts -- 1.5960 2.0925 3.3352 IR Inten -- 5.9860 160.8390 13.5864 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 2 9 -0.00 -0.00 -0.02 0.06 -0.02 0.12 -0.01 0.00 -0.01 3 9 -0.02 -0.00 -0.00 0.13 0.02 0.05 -0.02 -0.00 -0.01 4 8 -0.01 -0.02 0.04 -0.01 -0.01 -0.00 -0.00 -0.02 0.00 5 7 -0.00 -0.06 -0.00 -0.01 0.00 0.02 -0.09 0.00 0.14 6 7 -0.01 0.01 -0.05 -0.00 0.00 -0.01 -0.00 0.00 -0.01 7 7 0.00 0.01 -0.00 0.00 0.02 -0.03 -0.11 0.18 -0.02 8 7 -0.03 0.04 0.00 0.02 -0.02 -0.01 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 -0.09 0.24 0.00 0.00 0.03 0.01 0.02 0.02 -0.00 11 6 0.05 0.09 0.13 0.00 0.01 0.02 0.00 0.02 0.02 12 6 0.04 -0.08 -0.00 -0.05 -0.03 0.02 -0.02 -0.04 0.02 13 6 -0.02 -0.06 -0.01 0.09 0.05 -0.06 -0.00 -0.00 0.01 14 6 0.01 -0.14 -0.10 -0.00 -0.01 -0.02 -0.01 -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 0.02 -0.11 0.00 -0.00 0.01 17 6 0.01 -0.05 -0.00 -0.01 -0.03 -0.02 0.00 0.00 0.00 18 6 -0.05 -0.01 0.00 -0.01 -0.00 0.00 -0.01 -0.00 -0.00 19 6 0.03 -0.01 0.01 -0.10 0.03 -0.23 0.00 -0.01 0.04 20 6 -0.00 0.06 0.00 -0.01 -0.04 0.26 -0.00 0.01 -0.04 21 6 0.02 0.01 -0.03 0.00 -0.01 0.01 -0.06 -0.12 0.18 22 6 0.00 -0.01 0.03 -0.00 -0.00 0.00 -0.00 -0.00 0.00 23 6 0.02 -0.01 0.00 -0.12 -0.02 -0.06 0.02 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 0.02 -0.01 -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 0.02 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 0.27 0.22 -0.01 0.05 0.02 -0.01 0.08 0.04 33 1 0.06 -0.15 -0.04 -0.02 -0.01 -0.21 -0.02 0.03 -0.02 34 1 0.05 -0.22 -0.06 0.14 -0.02 0.11 0.09 -0.17 0.02 35 1 -0.02 0.10 -0.00 0.00 -0.00 -0.01 0.01 0.03 0.02 36 1 0.02 -0.01 -0.20 0.00 -0.02 -0.03 0.01 -0.03 -0.07 37 1 0.06 -0.22 -0.39 0.01 -0.01 -0.02 0.03 -0.02 -0.05 38 1 0.17 -0.02 -0.29 0.04 -0.00 -0.02 -0.02 -0.01 0.01 39 1 -0.04 0.33 0.12 -0.42 0.13 -0.30 0.05 -0.00 0.04 40 1 0.05 0.04 0.06 -0.34 0.05 -0.44 0.03 -0.01 0.06 41 1 0.11 -0.32 -0.10 0.06 -0.17 0.23 -0.01 0.01 -0.04 42 1 0.01 0.02 -0.04 -0.01 0.02 0.01 -0.39 0.30 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 -0.05 0.04 0.01 -0.28 0.40 -0.02 45 1 0.02 -0.00 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 0.01 -0.03 0.00 0.00 -0.00 0.00 -0.00 -0.00 70 71 72 A A A Frequencies -- 980.3663 984.6952 998.6691 Red. masses -- 1.3280 1.4814 1.3586 Frc consts -- 0.7520 0.8463 0.7983 IR Inten -- 0.0133 2.6269 0.1868 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 -0.01 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 -0.02 -0.00 0.00 0.00 -0.00 0.00 11 6 -0.00 -0.00 -0.00 -0.01 -0.07 -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 0.02 0.01 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 0.02 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 0.09 0.02 -0.00 0.00 -0.00 21 6 -0.00 -0.00 0.00 -0.01 -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 -0.03 -0.01 0.01 0.00 -0.01 -0.00 0.01 0.00 25 6 -0.00 0.00 -0.00 0.00 0.00 -0.01 0.00 -0.00 0.00 26 6 -0.02 0.10 0.03 -0.00 -0.00 -0.00 -0.01 0.05 0.02 27 6 -0.01 0.04 0.01 0.00 -0.00 0.00 0.02 -0.11 -0.03 28 6 0.02 -0.10 -0.03 -0.01 0.00 -0.01 0.01 -0.05 -0.02 29 6 0.01 -0.04 -0.01 -0.00 -0.00 0.01 -0.02 0.10 0.03 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 -0.10 -0.00 -0.00 -0.00 33 1 0.00 0.00 0.00 0.01 0.00 0.10 -0.00 0.00 -0.00 34 1 -0.00 0.00 -0.00 -0.08 0.01 -0.07 0.00 0.00 0.00 35 1 -0.00 0.00 0.00 -0.03 -0.07 -0.05 0.00 -0.00 -0.00 36 1 0.00 0.00 -0.00 -0.04 0.08 0.18 0.00 -0.00 -0.00 37 1 0.00 -0.00 -0.00 -0.07 0.04 0.10 0.00 0.00 0.00 38 1 -0.00 -0.00 0.00 -0.04 -0.00 -0.01 -0.00 0.00 0.00 39 1 -0.00 0.00 0.00 -0.17 0.71 0.16 -0.00 0.00 0.00 40 1 -0.00 0.00 -0.00 0.00 0.07 0.03 -0.00 0.00 0.00 41 1 0.00 -0.00 -0.00 0.13 -0.46 -0.12 0.00 -0.00 -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 -0.02 -0.01 0.00 0.00 -0.02 -0.01 44 1 0.00 0.00 -0.00 0.01 0.00 -0.01 0.00 -0.00 0.00 45 1 0.09 -0.56 -0.17 -0.01 0.00 -0.00 0.05 -0.27 -0.08 46 1 0.05 -0.29 -0.08 -0.00 -0.00 0.01 -0.11 0.63 0.18 47 1 -0.11 0.62 0.19 -0.02 -0.01 -0.00 -0.05 0.28 0.08 48 1 -0.05 0.28 0.08 -0.01 -0.00 0.01 0.10 -0.57 -0.16 73 74 75 A A A Frequencies -- 1007.4642 1020.9353 1029.4429 Red. masses -- 2.5531 2.5140 3.1942 Frc consts -- 1.5268 1.5439 1.9944 IR Inten -- 48.6425 84.0772 5.2539 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 -0.03 0.04 0.03 -0.08 -0.01 0.00 -0.00 5 7 0.01 0.04 0.03 0.03 -0.02 -0.02 -0.02 0.00 0.03 6 7 -0.00 0.00 -0.03 0.02 0.02 -0.09 -0.01 0.01 -0.04 7 7 0.05 -0.00 -0.07 -0.09 -0.01 0.13 0.09 0.02 -0.13 8 7 -0.02 0.01 0.02 0.02 0.00 -0.03 -0.02 -0.00 0.03 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 0.06 -0.04 0.02 0.15 0.01 0.07 0.04 11 6 -0.00 0.09 0.02 -0.05 -0.01 0.10 -0.02 -0.04 0.03 12 6 -0.13 -0.04 -0.00 0.00 -0.02 -0.05 0.00 -0.03 -0.02 13 6 0.06 0.08 0.04 0.01 -0.02 0.01 0.03 -0.02 0.00 14 6 -0.07 -0.02 -0.07 -0.03 0.05 -0.11 0.02 0.02 -0.01 15 6 0.04 0.00 0.06 0.06 0.00 0.10 -0.01 0.01 0.01 16 6 0.00 -0.01 -0.01 -0.00 0.00 -0.00 -0.00 0.01 -0.01 17 6 0.01 -0.07 -0.02 -0.00 0.02 -0.01 -0.01 0.01 0.01 18 6 -0.03 -0.00 -0.00 0.01 0.00 -0.00 0.03 0.00 0.00 19 6 -0.04 -0.03 0.06 0.00 0.00 -0.01 -0.02 -0.01 0.02 20 6 -0.04 0.05 -0.08 -0.01 -0.01 -0.00 -0.01 -0.00 -0.02 21 6 -0.01 0.01 0.01 0.05 -0.02 -0.05 -0.06 0.03 0.06 22 6 0.00 -0.00 0.01 -0.02 -0.01 0.03 -0.00 -0.01 0.03 23 6 0.02 0.00 0.01 -0.01 -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 -0.01 25 6 0.01 -0.03 0.02 -0.02 0.04 -0.02 0.02 -0.04 0.01 26 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.06 -0.03 0.16 27 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.09 0.03 -0.14 28 6 0.02 0.00 0.01 -0.01 0.00 -0.00 -0.11 0.02 -0.15 29 6 0.00 0.00 -0.02 -0.00 -0.00 0.01 0.05 -0.04 0.18 30 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.03 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 0.25 0.09 -0.02 -0.39 -0.09 -0.04 -0.18 -0.07 33 1 -0.11 0.09 -0.34 0.01 -0.10 0.00 0.01 -0.04 -0.03 34 1 0.23 0.07 0.21 -0.07 0.03 -0.07 0.06 -0.18 -0.06 35 1 0.12 0.01 0.10 0.11 -0.40 -0.22 -0.00 -0.13 -0.10 36 1 0.09 -0.29 -0.33 0.02 -0.34 -0.03 -0.02 -0.01 0.10 37 1 0.13 0.14 0.15 -0.05 0.23 0.48 -0.06 0.03 0.11 38 1 -0.10 -0.00 0.16 -0.02 0.03 -0.03 0.04 0.00 -0.08 39 1 -0.09 0.39 0.09 0.01 -0.07 -0.04 0.02 -0.08 -0.02 40 1 -0.05 0.01 0.08 0.01 -0.00 -0.01 -0.01 -0.02 0.02 41 1 -0.01 -0.16 -0.13 -0.07 0.01 0.02 -0.02 0.03 -0.02 42 1 0.02 -0.02 0.01 0.07 -0.03 -0.05 -0.11 0.09 0.07 43 1 0.02 0.00 -0.00 -0.09 -0.04 0.09 -0.09 -0.04 0.10 44 1 -0.06 0.01 0.06 0.11 -0.05 -0.11 -0.11 0.05 0.11 45 1 0.01 0.00 0.00 -0.02 -0.01 -0.01 0.32 -0.01 0.18 46 1 0.01 -0.01 -0.01 0.00 -0.00 -0.01 0.07 0.12 -0.38 47 1 0.02 -0.00 0.01 -0.01 -0.00 0.00 0.02 0.12 -0.36 48 1 0.00 0.01 -0.02 -0.00 0.00 0.01 0.31 0.00 0.21 76 77 78 A A A Frequencies -- 1031.3371 1055.5214 1065.2906 Red. masses -- 3.0980 3.9549 2.4735 Frc consts -- 1.9415 2.5961 1.6538 IR Inten -- 32.7251 104.1258 21.3571 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 -0.04 5 7 0.04 -0.00 -0.03 0.03 -0.01 0.02 0.00 -0.00 -0.01 6 7 -0.02 -0.01 0.03 -0.03 -0.02 0.05 0.05 -0.03 0.18 7 7 -0.13 -0.02 0.20 -0.06 -0.00 0.08 0.00 0.00 -0.01 8 7 0.03 0.00 -0.05 0.01 0.02 -0.03 -0.00 -0.00 0.00 9 7 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.00 0.00 10 6 0.01 -0.10 -0.06 0.09 0.20 0.06 -0.03 0.04 0.12 11 6 0.04 0.08 -0.03 -0.00 -0.10 -0.02 0.05 -0.03 0.01 12 6 -0.03 0.04 0.04 -0.14 -0.07 -0.01 0.01 -0.02 -0.05 13 6 -0.03 0.03 0.00 0.19 0.01 0.01 0.02 -0.02 0.02 14 6 -0.01 -0.05 0.01 0.05 0.01 0.05 -0.04 0.01 -0.00 15 6 -0.00 -0.01 -0.02 -0.10 0.03 -0.13 -0.01 0.03 -0.11 16 6 0.00 -0.01 0.01 -0.00 0.02 -0.08 -0.00 0.00 0.00 17 6 0.01 -0.02 -0.01 -0.02 0.00 0.05 0.01 0.01 -0.02 18 6 -0.03 -0.00 0.00 0.05 0.00 0.01 -0.10 -0.02 0.01 19 6 0.02 0.00 -0.01 -0.12 -0.05 0.11 0.00 0.00 -0.01 20 6 0.01 0.00 0.02 -0.04 0.02 -0.13 -0.02 -0.00 -0.01 21 6 0.10 -0.04 -0.09 0.09 -0.04 -0.09 -0.02 0.01 0.01 22 6 0.01 0.00 0.00 0.02 0.01 -0.01 -0.01 0.02 -0.08 23 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 0.00 24 6 -0.01 -0.00 0.00 0.04 0.01 -0.02 -0.12 -0.03 0.05 25 6 -0.03 0.07 -0.02 -0.03 0.04 -0.00 0.01 -0.01 -0.00 26 6 0.04 -0.03 0.12 -0.01 0.01 -0.02 0.01 -0.01 0.04 27 6 -0.07 0.02 -0.10 0.01 -0.00 0.02 -0.03 0.00 -0.03 28 6 -0.05 0.02 -0.09 -0.02 -0.00 0.00 0.05 0.01 0.02 29 6 0.04 -0.02 0.10 -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 0.04 0.32 0.11 -0.02 -0.11 -0.05 0.30 -0.13 0.15 33 1 -0.03 0.07 -0.02 -0.11 0.06 -0.43 0.02 -0.09 0.01 34 1 -0.03 0.26 0.13 0.28 -0.13 0.15 -0.04 -0.05 -0.08 35 1 -0.01 0.20 0.14 -0.08 0.03 -0.04 0.09 0.02 0.10 36 1 0.03 0.06 -0.13 -0.06 0.21 0.23 0.05 -0.15 -0.14 37 1 0.08 -0.08 -0.21 -0.07 -0.10 -0.10 0.07 0.11 0.13 38 1 -0.05 -0.01 0.12 0.13 -0.01 -0.24 0.02 0.02 -0.07 39 1 -0.03 0.12 0.03 -0.05 -0.12 -0.04 0.01 -0.03 -0.03 40 1 0.01 0.02 -0.01 -0.06 -0.07 0.17 -0.00 0.00 -0.02 41 1 0.03 -0.04 0.01 0.09 0.09 -0.17 -0.09 -0.02 0.02 42 1 0.18 -0.14 -0.11 0.19 -0.13 -0.10 -0.04 0.05 0.02 43 1 0.07 0.03 -0.05 -0.04 -0.02 0.04 0.49 0.20 -0.49 44 1 0.17 -0.07 -0.16 0.07 -0.03 -0.08 0.00 -0.01 0.00 45 1 0.26 0.00 0.14 -0.07 -0.00 -0.03 0.21 0.03 0.06 46 1 0.05 0.09 -0.28 -0.03 -0.02 0.08 0.03 0.05 -0.13 47 1 0.05 0.09 -0.24 -0.05 -0.02 0.04 0.09 0.02 -0.03 48 1 0.23 0.01 0.12 -0.05 -0.01 0.01 0.11 0.03 -0.05 79 80 81 A A A Frequencies -- 1096.6771 1106.8104 1119.7552 Red. masses -- 3.0161 2.3779 1.9833 Frc consts -- 2.1373 1.7163 1.4652 IR Inten -- 8.7435 160.4248 5.9193 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 0.00 -0.00 -0.02 6 7 -0.10 -0.03 0.03 -0.01 -0.01 0.03 -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 0.00 -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 -0.03 0.17 -0.06 -0.11 0.05 -0.07 0.02 0.07 11 6 0.03 0.10 0.05 -0.05 0.13 0.11 0.14 -0.04 -0.10 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 -0.02 -0.01 -0.00 -0.01 14 6 0.05 -0.06 -0.03 0.09 -0.05 -0.06 -0.10 0.01 0.05 15 6 -0.12 -0.01 -0.15 -0.04 -0.03 -0.08 -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 0.03 -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 -0.01 -0.01 0.01 20 6 -0.04 -0.02 0.04 0.02 0.02 -0.05 0.01 0.01 -0.01 21 6 -0.02 0.01 0.01 -0.04 0.02 0.04 -0.02 0.01 0.02 22 6 0.04 0.00 0.02 0.00 0.00 -0.01 0.04 0.00 0.04 23 6 0.04 0.00 0.02 -0.08 -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 -0.00 0.01 -0.01 -0.01 26 6 -0.00 0.00 -0.02 0.00 0.00 -0.00 -0.00 -0.00 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 -0.01 0.04 -0.00 -0.00 0.00 -0.02 -0.01 0.04 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 0.11 0.19 0.02 0.08 0.13 0.30 0.02 0.07 33 1 -0.02 -0.08 -0.04 0.07 -0.16 0.10 0.05 -0.13 0.04 34 1 -0.00 0.03 -0.03 -0.14 0.15 -0.04 -0.09 0.07 -0.04 35 1 -0.05 0.02 -0.06 -0.10 -0.14 -0.26 0.13 0.23 0.34 36 1 -0.03 0.13 0.06 -0.07 0.16 0.19 0.09 -0.18 -0.32 37 1 -0.02 -0.13 -0.17 -0.12 -0.16 -0.14 0.19 0.14 0.06 38 1 -0.04 0.01 0.02 -0.09 0.01 0.15 0.07 0.01 -0.10 39 1 0.10 0.05 -0.02 -0.06 0.01 0.01 -0.00 -0.02 0.00 40 1 -0.19 0.03 -0.29 0.35 -0.01 0.39 0.24 -0.00 0.23 41 1 -0.54 -0.18 0.19 0.40 0.14 -0.17 0.18 0.06 -0.07 42 1 -0.04 0.05 0.02 -0.10 0.09 0.04 -0.06 0.05 0.03 43 1 -0.21 -0.09 0.23 0.03 0.03 -0.03 -0.25 -0.13 0.27 44 1 0.02 -0.01 -0.01 0.01 -0.01 -0.00 0.03 -0.02 -0.02 45 1 -0.13 -0.02 -0.03 -0.00 0.00 -0.00 -0.16 -0.03 -0.00 46 1 -0.03 -0.04 0.11 -0.02 -0.01 0.03 0.06 0.02 -0.02 47 1 -0.05 -0.01 0.00 -0.02 -0.01 0.01 0.05 0.03 -0.08 48 1 -0.08 -0.03 0.04 0.00 -0.00 0.00 -0.15 -0.03 0.03 82 83 84 A A A Frequencies -- 1139.1145 1146.9962 1159.5721 Red. masses -- 1.4208 1.5290 2.3800 Frc consts -- 1.0862 1.1852 1.8855 IR Inten -- 8.1288 48.9925 12.1755 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 0.00 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 -0.00 0.00 -0.01 -0.01 -0.01 -0.03 0.08 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 -0.02 -0.02 8 7 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.03 0.02 -0.06 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 0.05 0.01 -0.10 11 6 0.03 -0.01 -0.03 0.03 0.01 0.03 0.07 -0.02 0.12 12 6 0.00 -0.00 -0.00 0.02 0.01 0.00 -0.03 0.04 0.02 13 6 -0.01 -0.00 0.00 0.04 0.02 -0.03 -0.11 -0.01 -0.03 14 6 -0.02 -0.00 0.01 -0.01 0.01 -0.02 -0.03 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 0.06 -0.00 0.06 -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 -0.02 -0.02 0.06 0.04 0.01 -0.02 20 6 -0.00 -0.00 -0.00 0.06 0.01 0.01 0.03 -0.00 0.04 21 6 -0.00 0.00 0.00 -0.01 0.01 0.01 0.08 -0.00 -0.10 22 6 -0.01 -0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 23 6 -0.02 -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 0.01 -0.01 0.03 0.01 -0.02 25 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.06 -0.00 0.08 26 6 0.04 0.03 -0.06 0.01 0.00 -0.01 0.00 0.00 -0.00 27 6 -0.07 -0.01 -0.00 -0.00 -0.00 0.00 0.01 -0.00 0.01 28 6 -0.08 -0.01 -0.02 -0.01 -0.00 -0.00 -0.01 -0.00 -0.00 29 6 0.05 0.02 -0.04 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 0.03 0.02 -0.01 0.14 -0.03 0.10 0.22 -0.06 0.22 33 1 0.01 -0.02 -0.00 0.03 -0.07 0.03 -0.10 0.36 0.05 34 1 -0.01 0.01 -0.00 -0.04 0.07 0.01 0.11 -0.29 -0.06 35 1 0.02 0.05 0.07 0.04 -0.05 -0.00 0.12 -0.21 -0.08 36 1 0.02 -0.02 -0.06 0.01 -0.08 -0.05 0.02 -0.22 -0.05 37 1 0.04 0.02 -0.00 0.02 0.05 0.07 0.01 0.16 0.24 38 1 0.01 0.00 -0.03 0.01 0.00 0.03 -0.07 -0.01 0.10 39 1 0.04 0.00 0.03 -0.44 -0.05 -0.32 0.06 0.02 0.06 40 1 0.08 0.00 0.06 -0.44 -0.03 -0.31 0.25 0.02 0.17 41 1 -0.02 -0.01 0.00 0.50 0.16 -0.12 0.16 0.04 -0.00 42 1 -0.01 0.01 0.01 -0.05 0.05 0.01 0.03 0.07 -0.10 43 1 0.03 0.01 -0.03 -0.03 -0.01 0.04 -0.02 -0.02 0.04 44 1 0.01 -0.01 -0.01 -0.01 -0.00 0.01 -0.30 0.15 0.25 45 1 0.36 0.07 -0.04 0.02 0.00 -0.01 -0.03 -0.00 -0.01 46 1 -0.37 -0.18 0.41 -0.05 -0.03 0.07 -0.03 -0.02 0.06 47 1 -0.30 -0.14 0.28 -0.03 -0.01 0.02 -0.01 -0.00 -0.01 48 1 0.51 0.09 -0.00 0.05 0.01 0.01 0.00 -0.00 0.01 85 86 87 A A A Frequencies -- 1162.9892 1187.0572 1199.2947 Red. masses -- 1.8108 2.3265 1.4312 Frc consts -- 1.4431 1.9315 1.2129 IR Inten -- 84.2585 29.6594 26.5712 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 -0.01 0.01 0.01 -0.03 0.00 -0.00 0.00 5 7 0.05 -0.04 -0.03 0.01 0.01 0.03 -0.00 -0.00 0.00 6 7 0.02 0.01 -0.01 0.03 0.01 -0.02 -0.02 -0.00 0.00 7 7 -0.00 -0.03 0.03 0.00 -0.00 -0.00 0.00 0.00 -0.00 8 7 0.07 -0.03 -0.06 0.00 0.01 -0.01 -0.00 0.00 0.00 9 7 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.05 -0.01 0.02 10 6 -0.02 -0.01 0.03 0.11 0.02 0.17 -0.01 -0.00 -0.01 11 6 -0.02 0.00 -0.05 -0.06 0.01 -0.08 0.01 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 0.05 0.01 0.01 -0.15 -0.05 0.01 0.01 0.00 -0.00 14 6 0.01 -0.01 0.03 0.02 -0.03 0.05 -0.00 0.00 -0.00 15 6 0.02 -0.00 0.03 0.01 0.00 0.04 -0.01 -0.00 -0.01 16 6 0.01 0.00 -0.01 -0.02 -0.02 0.07 0.00 0.00 -0.00 17 6 0.01 0.00 0.01 -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 0.04 0.01 -0.01 19 6 -0.02 -0.01 0.01 0.06 0.02 -0.02 -0.00 -0.00 0.00 20 6 -0.02 -0.00 -0.02 0.06 0.00 0.04 -0.00 -0.00 -0.00 21 6 0.01 0.07 -0.08 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 -0.01 23 6 0.01 0.00 0.00 -0.03 -0.01 -0.00 0.00 0.00 0.00 24 6 -0.01 -0.00 0.01 -0.01 -0.01 0.01 -0.02 -0.01 0.02 25 6 -0.07 -0.05 0.15 -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 -0.00 0.03 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 -0.01 -0.01 0.04 29 6 0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.02 0.00 -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 -0.07 0.02 -0.08 -0.20 0.01 -0.20 0.03 -0.00 0.02 33 1 0.02 -0.11 -0.02 -0.09 0.19 -0.02 0.00 -0.00 0.00 34 1 -0.09 0.20 0.01 0.10 -0.15 -0.05 -0.00 -0.00 -0.00 35 1 -0.04 0.08 0.04 -0.09 0.16 0.06 0.01 -0.01 -0.00 36 1 -0.00 0.07 0.01 -0.01 0.17 0.04 0.00 -0.01 -0.00 37 1 0.00 -0.05 -0.08 0.00 -0.11 -0.16 0.00 0.01 0.01 38 1 0.03 0.00 -0.03 0.02 0.01 -0.01 -0.00 -0.00 0.00 39 1 0.02 -0.00 0.01 -0.31 -0.03 -0.31 0.01 0.00 0.01 40 1 -0.09 -0.01 -0.05 0.28 0.02 0.17 -0.01 -0.00 -0.01 41 1 -0.11 -0.03 0.01 0.52 0.15 -0.09 -0.02 -0.01 0.00 42 1 -0.38 0.59 -0.06 0.04 -0.02 -0.02 0.00 -0.00 -0.00 43 1 0.01 0.00 -0.01 0.03 0.01 -0.04 -0.13 -0.05 0.11 44 1 -0.38 0.14 0.37 -0.05 0.02 0.05 0.00 0.00 -0.00 45 1 0.01 0.00 0.00 0.04 0.00 0.01 0.37 0.04 0.07 46 1 0.01 0.01 -0.02 0.04 0.03 -0.07 0.12 0.10 -0.26 47 1 0.00 -0.00 0.00 -0.02 -0.01 0.04 -0.34 -0.21 0.52 48 1 0.00 0.00 -0.00 -0.05 -0.00 -0.01 -0.50 -0.07 -0.08 88 89 90 A A A Frequencies -- 1219.3935 1225.2114 1235.7611 Red. masses -- 2.2247 1.8402 1.9120 Frc consts -- 1.9490 1.6276 1.7204 IR Inten -- 41.3203 46.6500 1.1781 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 -0.02 -0.07 -0.01 0.03 -0.02 6 7 0.03 0.00 0.02 0.00 -0.00 0.01 -0.02 0.00 -0.02 7 7 0.01 -0.01 -0.01 -0.04 0.04 0.01 0.01 -0.03 0.01 8 7 0.00 0.02 -0.02 -0.01 -0.05 0.07 0.01 0.01 -0.03 9 7 -0.06 -0.02 0.03 -0.02 -0.01 0.01 -0.05 -0.02 0.02 10 6 -0.03 -0.02 0.02 0.11 0.05 -0.06 -0.01 -0.00 0.00 11 6 -0.03 0.02 -0.01 0.01 -0.05 0.04 0.02 0.00 -0.01 12 6 0.01 0.01 -0.01 -0.04 -0.03 0.02 0.01 -0.02 0.00 13 6 0.02 0.00 0.01 -0.07 -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 -0.00 0.00 15 6 0.02 0.00 -0.01 -0.01 0.01 -0.03 -0.00 -0.00 0.02 16 6 0.01 0.00 -0.01 -0.03 -0.02 0.03 0.00 0.00 -0.00 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 0.06 19 6 -0.01 -0.00 0.00 0.03 0.01 -0.01 -0.00 -0.00 0.00 20 6 -0.01 0.00 -0.01 0.01 -0.00 0.02 -0.00 0.00 -0.00 21 6 0.02 -0.01 -0.01 -0.03 0.03 0.01 -0.01 0.00 0.02 22 6 0.08 0.03 -0.05 0.01 0.00 -0.01 -0.08 -0.03 0.06 23 6 0.00 -0.00 0.00 -0.01 0.00 -0.02 -0.00 -0.00 0.00 24 6 -0.12 -0.03 0.02 -0.01 -0.00 -0.00 0.13 0.04 -0.05 25 6 -0.01 0.01 0.00 0.03 -0.02 -0.01 -0.01 0.00 0.01 26 6 -0.06 -0.03 0.06 -0.02 -0.01 0.02 -0.04 -0.02 0.04 27 6 -0.09 -0.03 0.03 -0.03 -0.01 0.00 -0.02 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 0.02 -0.04 0.02 0.01 -0.00 0.01 -0.01 0.04 30 6 0.15 0.05 -0.08 0.07 0.02 -0.03 0.15 0.04 -0.06 31 6 -0.02 -0.01 0.01 -0.01 -0.00 0.00 -0.02 -0.01 0.01 32 1 0.04 -0.06 -0.00 -0.09 0.14 0.07 -0.02 0.00 -0.04 33 1 -0.02 0.08 0.05 0.01 -0.15 -0.13 0.02 -0.03 0.00 34 1 0.00 -0.14 -0.08 0.03 0.32 0.20 -0.01 0.01 0.00 35 1 -0.03 0.03 -0.01 0.04 -0.11 -0.07 0.01 0.02 0.03 36 1 -0.00 0.04 0.01 -0.01 -0.07 0.05 0.00 -0.01 -0.02 37 1 -0.01 -0.04 -0.04 -0.03 0.06 0.11 0.02 0.01 -0.01 38 1 -0.04 0.00 0.07 0.10 0.00 -0.16 0.00 0.00 -0.00 39 1 -0.01 -0.00 -0.01 -0.00 0.01 -0.01 -0.00 -0.00 -0.00 40 1 -0.05 -0.00 -0.03 0.15 0.01 0.09 -0.01 -0.00 -0.01 41 1 -0.02 -0.00 -0.00 0.06 0.01 0.01 -0.00 -0.00 -0.00 42 1 0.11 -0.14 -0.02 -0.35 0.44 0.04 0.10 -0.15 0.01 43 1 -0.43 -0.17 0.36 -0.03 -0.02 0.02 0.48 0.18 -0.39 44 1 -0.09 0.07 0.06 0.33 -0.22 -0.22 -0.14 0.09 0.10 45 1 -0.30 -0.07 0.05 -0.17 -0.03 0.01 -0.48 -0.08 0.00 46 1 -0.30 -0.14 0.31 -0.11 -0.05 0.12 -0.22 -0.11 0.25 47 1 0.19 0.08 -0.16 0.05 0.02 -0.05 -0.03 -0.01 0.01 48 1 0.26 0.06 -0.03 0.02 0.01 -0.01 -0.26 -0.05 0.01 91 92 93 A A A Frequencies -- 1239.8315 1248.6628 1274.2234 Red. masses -- 2.4528 4.2275 1.7757 Frc consts -- 2.2215 3.8835 1.6987 IR Inten -- 10.9401 116.3616 33.0695 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 0.02 -0.09 0.01 -0.00 0.02 3 9 0.01 0.00 0.00 0.09 0.02 0.02 -0.06 -0.01 -0.00 4 8 -0.02 -0.00 0.01 -0.00 -0.00 0.02 0.00 0.00 -0.00 5 7 -0.01 0.14 -0.14 -0.01 -0.03 0.03 -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 -0.10 0.07 0.00 0.02 -0.02 0.00 0.00 -0.00 8 7 0.05 0.01 -0.08 -0.01 0.00 0.01 -0.00 0.00 -0.00 9 7 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 10 6 0.05 0.05 -0.04 -0.08 -0.01 -0.11 -0.02 -0.01 -0.02 11 6 0.00 -0.04 0.03 -0.00 0.01 0.02 0.00 -0.00 0.00 12 6 0.03 -0.11 0.03 0.00 0.03 0.01 0.00 0.01 0.00 13 6 -0.02 -0.01 0.01 0.17 -0.00 0.17 0.03 -0.00 0.04 14 6 0.01 0.02 -0.02 -0.01 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 -0.02 0.04 0.01 -0.06 0.27 -0.11 -0.02 -0.04 17 6 0.01 0.01 -0.01 0.14 0.06 -0.10 -0.01 -0.01 0.05 18 6 0.01 0.00 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 19 6 0.01 0.00 -0.01 -0.03 -0.01 0.01 0.00 0.00 -0.01 20 6 -0.00 -0.00 0.01 -0.08 -0.00 -0.06 0.04 0.01 0.01 21 6 -0.09 0.03 0.09 0.02 -0.01 -0.01 0.00 -0.00 -0.00 22 6 0.02 0.01 -0.02 -0.00 -0.00 0.00 -0.00 -0.00 0.00 23 6 -0.02 -0.00 -0.02 -0.22 -0.03 -0.08 0.18 0.06 -0.07 24 6 -0.04 -0.01 0.01 0.01 0.00 -0.00 0.00 0.00 -0.00 25 6 -0.02 0.00 0.02 0.00 0.00 -0.01 -0.00 0.00 -0.00 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 0.01 -0.00 0.01 -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 -0.03 -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 -0.06 0.13 0.08 0.05 -0.07 0.01 0.00 0.01 0.01 33 1 0.08 -0.24 -0.11 0.01 -0.01 0.05 0.01 -0.03 -0.01 34 1 -0.01 0.28 0.18 -0.03 0.01 -0.01 -0.02 -0.02 -0.02 35 1 0.03 -0.08 -0.06 0.01 -0.02 -0.00 0.00 -0.01 -0.00 36 1 -0.01 -0.05 0.04 0.00 -0.02 -0.01 0.00 -0.01 -0.00 37 1 -0.02 0.04 0.07 0.01 0.01 0.02 -0.00 0.00 0.00 38 1 0.07 0.00 -0.12 0.01 0.00 0.06 0.02 0.01 0.02 39 1 -0.05 0.00 -0.07 -0.41 0.04 -0.62 -0.55 -0.05 -0.43 40 1 0.11 0.01 0.08 0.24 -0.01 0.27 0.37 0.01 0.30 41 1 0.02 0.01 0.00 -0.02 0.02 -0.10 -0.42 -0.14 0.16 42 1 0.23 -0.40 0.07 -0.03 0.04 -0.01 0.01 -0.01 -0.00 43 1 -0.13 -0.05 0.10 0.02 0.01 -0.01 0.00 0.00 0.00 44 1 -0.42 0.26 0.30 0.05 -0.03 -0.05 -0.01 0.01 0.00 45 1 0.10 0.02 0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 46 1 0.04 0.02 -0.05 -0.00 -0.00 0.01 -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 0.07 0.01 -0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 94 95 96 A A A Frequencies -- 1297.3911 1310.3183 1322.9137 Red. masses -- 4.5782 3.0055 2.5814 Frc consts -- 4.5404 3.0403 2.6618 IR Inten -- 13.4838 58.8689 5.3446 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 0.00 0.01 0.00 5 7 -0.00 -0.01 0.01 -0.04 0.15 -0.07 -0.01 -0.06 0.07 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 -0.04 -0.00 0.05 -0.04 8 7 -0.00 0.01 0.00 0.10 -0.01 -0.13 0.01 0.06 -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 -0.03 -0.02 -0.01 -0.03 -0.02 0.01 11 6 0.04 0.01 0.01 -0.00 0.03 0.01 0.01 -0.10 -0.02 12 6 0.00 0.01 -0.00 0.03 -0.07 0.04 0.00 0.03 -0.03 13 6 0.00 0.00 0.00 0.01 -0.00 0.01 -0.02 -0.04 0.17 14 6 -0.02 -0.00 -0.00 -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 0.00 16 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.08 0.04 -0.07 17 6 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.07 0.01 -0.09 18 6 0.25 0.01 0.20 0.00 0.00 0.00 -0.00 -0.00 -0.00 19 6 -0.00 -0.00 -0.00 -0.01 -0.00 0.00 -0.06 0.00 -0.08 20 6 0.00 0.00 -0.00 0.00 0.00 -0.01 0.09 0.03 -0.05 21 6 0.00 -0.00 -0.00 -0.01 -0.01 0.03 0.01 -0.05 0.03 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 0.12 24 6 0.01 -0.09 0.30 0.00 -0.00 0.01 0.00 -0.00 0.00 25 6 0.00 0.01 -0.01 -0.04 -0.17 0.21 -0.02 -0.02 0.04 26 6 -0.13 -0.01 -0.05 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 27 6 -0.02 0.02 -0.07 0.00 0.00 -0.00 0.00 0.00 -0.00 28 6 0.07 0.04 -0.09 0.00 0.00 -0.00 0.00 0.00 -0.00 29 6 -0.08 0.01 -0.09 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 30 6 0.08 -0.02 0.11 0.00 -0.00 0.01 0.00 -0.00 0.01 31 6 -0.01 0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 32 1 0.00 -0.00 -0.03 0.07 -0.13 -0.02 -0.23 0.70 0.25 33 1 0.01 -0.04 -0.01 -0.04 0.24 0.03 0.03 -0.16 0.03 34 1 -0.03 0.02 -0.01 0.10 -0.34 -0.04 -0.10 0.24 0.02 35 1 0.04 0.01 0.05 -0.01 0.02 0.01 0.04 -0.12 -0.10 36 1 -0.00 -0.02 -0.02 0.00 0.01 -0.03 -0.02 -0.06 0.13 37 1 0.03 0.02 0.01 0.01 -0.01 -0.02 -0.08 0.04 0.10 38 1 0.00 0.00 -0.00 0.00 -0.00 0.01 0.13 0.02 -0.18 39 1 -0.01 0.00 -0.01 -0.02 -0.00 -0.02 -0.03 0.00 -0.05 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 -0.06 -0.01 0.00 42 1 0.01 -0.02 -0.00 0.05 -0.10 0.02 0.08 -0.15 0.03 43 1 0.02 0.04 -0.18 -0.00 0.00 -0.00 0.00 -0.01 0.00 44 1 -0.03 0.02 0.01 0.52 -0.56 -0.15 0.05 -0.06 -0.00 45 1 -0.45 -0.05 -0.09 -0.01 -0.00 -0.00 0.01 0.00 0.00 46 1 0.25 0.18 -0.47 0.01 0.00 -0.01 -0.01 -0.00 0.01 47 1 0.06 0.03 -0.07 -0.00 -0.00 -0.00 0.00 0.00 -0.01 48 1 0.29 0.07 -0.06 0.00 0.00 -0.00 -0.01 -0.00 -0.00 97 98 99 A A A Frequencies -- 1325.6606 1328.6724 1345.2538 Red. masses -- 2.9270 3.8158 1.7187 Frc consts -- 3.0306 3.9689 1.8326 IR Inten -- 10.1160 25.7178 9.3126 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 0.01 0.13 -0.11 -0.01 0.05 -0.01 6 7 0.05 0.00 0.03 -0.01 -0.00 0.00 0.02 0.00 0.01 7 7 0.00 -0.01 0.00 0.00 -0.08 0.07 -0.01 -0.01 0.02 8 7 -0.00 -0.01 0.01 -0.01 -0.13 0.14 0.00 -0.06 0.05 9 7 0.01 -0.00 0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 10 6 0.00 0.00 0.00 -0.04 -0.00 -0.06 -0.07 -0.02 0.06 11 6 -0.01 -0.00 -0.00 -0.00 0.04 0.02 -0.01 -0.08 -0.05 12 6 -0.00 -0.01 0.00 0.00 -0.06 0.05 0.02 -0.04 -0.01 13 6 0.00 0.00 -0.01 -0.02 -0.05 0.20 0.03 0.01 -0.05 14 6 0.01 0.00 -0.00 -0.01 -0.01 0.01 0.03 0.04 -0.02 15 6 -0.01 -0.00 -0.01 0.00 -0.00 -0.00 0.01 -0.00 0.02 16 6 -0.00 -0.00 0.00 0.10 0.05 -0.08 -0.03 -0.01 0.02 17 6 0.00 0.00 0.00 -0.08 0.00 -0.09 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 0.00 -0.00 0.00 -0.09 0.00 -0.09 0.03 -0.00 0.04 20 6 -0.00 -0.00 0.00 0.12 0.04 -0.06 -0.05 -0.01 0.01 21 6 -0.00 0.01 -0.00 -0.01 0.10 -0.07 0.01 0.04 -0.05 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 -0.00 -0.01 -0.03 0.13 0.00 0.01 -0.04 24 6 0.06 -0.01 0.06 0.00 -0.00 0.00 0.05 -0.00 0.04 25 6 0.00 0.00 -0.01 0.04 0.03 -0.08 0.03 -0.01 -0.02 26 6 -0.12 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 -0.00 27 6 0.08 0.05 -0.13 -0.00 -0.00 0.00 0.00 0.00 -0.01 28 6 0.02 0.03 -0.10 -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 -0.05 0.25 -0.00 0.00 -0.01 -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 0.04 0.01 0.05 0.09 -0.27 -0.08 -0.04 0.62 0.35 33 1 -0.01 0.04 0.01 -0.11 0.50 0.01 -0.10 0.38 0.15 34 1 0.02 -0.02 0.00 0.15 -0.46 -0.05 0.07 -0.19 -0.05 35 1 -0.01 -0.01 -0.02 -0.01 0.02 0.03 0.00 -0.10 -0.11 36 1 0.00 0.01 0.01 0.01 -0.01 -0.05 -0.01 -0.03 0.12 37 1 -0.01 -0.00 0.00 0.02 -0.02 -0.05 -0.09 0.01 0.07 38 1 -0.01 -0.00 0.01 -0.04 -0.00 0.05 0.02 0.00 -0.03 39 1 0.00 -0.00 0.00 -0.06 0.00 -0.07 -0.02 -0.01 -0.02 40 1 -0.00 -0.00 -0.00 0.06 0.00 0.04 -0.07 -0.00 -0.05 41 1 0.00 0.00 -0.00 -0.15 -0.04 0.03 0.04 0.01 -0.02 42 1 -0.01 0.02 -0.00 -0.14 0.28 -0.08 -0.00 0.06 -0.06 43 1 -0.11 -0.05 0.15 0.00 0.00 -0.00 -0.01 -0.02 0.03 44 1 -0.01 0.01 0.00 -0.08 0.11 0.01 -0.03 0.02 0.02 45 1 0.43 0.07 0.02 -0.02 -0.00 -0.00 -0.19 -0.03 -0.02 46 1 -0.24 -0.13 0.32 0.01 0.01 -0.02 0.07 0.04 -0.11 47 1 0.17 0.12 -0.32 -0.01 -0.01 0.01 -0.12 -0.07 0.16 48 1 -0.51 -0.07 -0.07 0.02 0.00 0.00 0.17 0.02 0.03 100 101 102 A A A Frequencies -- 1349.9292 1366.9788 1387.1730 Red. masses -- 2.1054 1.7657 1.7741 Frc consts -- 2.2605 1.9440 2.0114 IR Inten -- 1.5164 12.6761 45.6344 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 2 9 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 3 9 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 4 8 0.00 0.00 -0.00 -0.00 0.01 0.01 -0.02 0.02 0.02 5 7 -0.01 0.03 -0.00 0.06 -0.01 -0.02 -0.02 -0.03 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 -0.01 -0.06 0.08 -0.00 8 7 0.00 -0.03 0.03 -0.02 0.08 -0.05 0.01 -0.04 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 -0.01 -0.00 -0.03 -0.02 11 6 0.02 -0.03 -0.02 -0.01 0.02 0.00 0.02 0.03 0.04 12 6 0.01 -0.02 -0.01 0.00 -0.09 -0.05 0.02 -0.07 -0.06 13 6 0.02 0.01 -0.02 0.01 -0.00 -0.01 0.00 0.01 -0.01 14 6 0.01 0.02 -0.01 0.00 -0.00 0.00 -0.01 -0.02 -0.01 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 0.01 0.00 -0.00 0.01 -0.00 -0.00 0.01 18 6 0.15 0.01 0.10 0.01 0.00 0.00 -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 -0.02 -0.01 0.00 0.00 0.00 -0.00 0.01 0.00 -0.00 21 6 0.00 0.02 -0.03 0.01 -0.11 0.10 -0.01 0.08 -0.06 22 6 -0.04 -0.00 -0.03 -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 0.00 -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 0.01 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 0.07 -0.00 -0.00 0.00 0.00 0.00 -0.00 29 6 0.09 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 -0.10 0.30 0.09 0.09 -0.10 0.02 -0.10 -0.20 -0.20 33 1 -0.04 0.17 0.07 -0.21 0.70 0.31 -0.10 0.26 0.32 34 1 0.02 -0.10 -0.03 0.03 0.35 0.15 0.02 0.49 0.18 35 1 0.02 -0.04 -0.03 -0.02 0.00 -0.01 0.02 0.07 0.07 36 1 -0.01 -0.03 0.04 0.01 -0.00 -0.02 -0.03 0.04 -0.00 37 1 -0.03 0.01 0.03 -0.01 -0.02 -0.02 0.04 0.02 0.04 38 1 0.02 0.00 -0.03 0.07 0.01 -0.13 0.24 0.03 -0.40 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 -0.03 -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 -0.03 -0.01 0.01 42 1 0.01 0.02 -0.03 -0.22 0.18 0.13 0.22 -0.21 -0.09 43 1 0.08 0.05 -0.13 0.00 0.00 -0.01 -0.01 -0.00 0.01 44 1 -0.02 0.01 0.02 0.10 -0.02 -0.11 -0.16 0.07 0.16 45 1 0.42 0.06 0.04 0.00 0.00 -0.00 -0.00 -0.00 0.00 46 1 -0.15 -0.09 0.22 -0.00 -0.00 0.00 0.00 -0.00 0.00 47 1 0.30 0.17 -0.40 0.01 0.00 -0.01 -0.01 -0.00 0.01 48 1 -0.40 -0.05 -0.07 -0.01 -0.00 -0.00 0.01 0.00 0.00 103 104 105 A A A Frequencies -- 1397.9463 1404.7648 1424.4965 Red. masses -- 1.3466 1.3426 1.4098 Frc consts -- 1.5505 1.5611 1.6855 IR Inten -- 13.9929 13.3664 164.5189 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 2 9 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 3 9 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 4 8 -0.00 0.01 0.00 -0.01 -0.00 0.01 0.03 -0.05 -0.03 5 7 0.01 0.01 -0.02 -0.00 -0.01 0.01 -0.03 0.01 0.02 6 7 0.03 0.01 0.00 -0.02 -0.00 -0.01 0.01 0.00 -0.00 7 7 0.01 -0.02 0.00 -0.01 0.01 -0.00 0.00 0.01 -0.01 8 7 -0.00 0.01 -0.00 0.00 -0.00 0.00 0.00 -0.02 0.01 9 7 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 10 6 -0.03 -0.03 0.01 0.04 0.02 -0.02 -0.02 0.11 0.00 11 6 0.07 -0.00 0.05 -0.09 0.00 -0.06 0.04 -0.02 0.00 12 6 0.00 0.02 0.02 -0.01 -0.00 -0.00 0.01 -0.06 -0.03 13 6 0.01 0.00 0.00 -0.01 -0.00 -0.01 0.00 -0.00 -0.02 14 6 -0.01 -0.07 -0.09 0.04 -0.05 -0.06 -0.01 -0.01 -0.02 15 6 -0.04 -0.00 -0.03 0.04 -0.01 0.05 -0.02 -0.00 -0.00 16 6 -0.01 -0.00 -0.01 0.02 0.00 0.01 0.03 0.00 0.03 17 6 0.01 0.00 0.00 -0.02 -0.00 -0.00 -0.03 -0.01 0.00 18 6 -0.00 0.00 -0.01 0.01 0.00 0.01 0.00 0.00 -0.00 19 6 0.02 0.00 0.01 -0.02 -0.00 -0.01 -0.04 -0.01 -0.01 20 6 -0.02 -0.00 -0.00 0.03 0.01 0.00 0.04 0.01 0.01 21 6 0.00 -0.02 0.01 -0.00 0.01 -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 -0.01 -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 0.02 0.00 0.01 -0.01 -0.00 0.00 -0.01 0.01 26 6 -0.00 -0.00 0.00 0.01 0.00 -0.00 -0.00 -0.00 0.00 27 6 0.00 0.00 -0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 28 6 0.01 0.00 -0.00 -0.01 -0.00 0.00 0.00 -0.00 0.00 29 6 -0.00 -0.00 0.00 0.01 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 -0.40 0.10 -0.28 0.56 -0.10 0.42 -0.15 0.09 -0.09 33 1 0.01 0.02 -0.04 0.01 -0.05 -0.01 -0.03 0.02 0.15 34 1 -0.01 -0.17 -0.07 0.00 0.07 0.03 0.04 0.31 0.14 35 1 0.15 0.38 0.29 -0.03 0.36 0.11 0.08 0.04 0.09 36 1 -0.21 0.22 0.30 -0.15 0.23 0.26 -0.06 0.05 0.08 37 1 0.08 0.16 0.42 -0.09 0.07 0.39 0.07 0.04 0.05 38 1 0.07 0.01 -0.11 0.00 0.00 -0.01 -0.44 -0.06 0.72 39 1 -0.01 0.00 -0.02 0.01 -0.01 0.03 0.02 -0.02 0.05 40 1 -0.03 0.00 -0.03 0.03 -0.00 0.05 0.04 -0.01 0.07 41 1 0.03 0.01 -0.02 -0.05 -0.02 0.03 -0.09 -0.03 0.05 42 1 -0.06 0.06 0.02 0.02 -0.03 -0.01 0.03 -0.00 -0.03 43 1 -0.01 -0.00 0.01 0.01 0.01 -0.02 0.00 -0.00 -0.00 44 1 0.03 -0.01 -0.04 -0.02 0.01 0.02 0.03 -0.03 -0.01 45 1 0.01 0.00 0.00 -0.01 -0.00 -0.01 0.01 0.00 0.00 46 1 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.00 0.00 -0.00 47 1 -0.00 -0.00 0.01 0.01 0.01 -0.02 0.00 0.00 -0.00 48 1 0.02 0.00 0.00 -0.02 -0.00 -0.01 0.00 0.00 0.00 106 107 108 A A A Frequencies -- 1437.5897 1440.2033 1478.1105 Red. masses -- 3.0260 3.4620 1.9231 Frc consts -- 3.6846 4.2308 2.4755 IR Inten -- 16.7716 28.5720 37.6010 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 0.02 -0.00 0.00 -0.00 4 8 0.00 -0.00 -0.00 -0.02 0.02 0.01 0.01 -0.01 -0.00 5 7 -0.00 -0.00 0.00 0.02 -0.00 -0.02 0.14 -0.11 -0.08 6 7 0.04 0.01 0.01 0.01 0.00 0.00 0.00 0.00 -0.00 7 7 -0.00 0.00 -0.00 0.00 -0.02 0.01 -0.05 0.04 0.03 8 7 0.00 -0.00 0.00 0.00 0.01 -0.01 0.00 0.02 -0.03 9 7 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 10 6 -0.00 0.00 -0.00 -0.00 -0.07 0.06 -0.02 0.01 -0.01 11 6 0.00 -0.00 0.01 0.02 -0.00 0.01 0.00 -0.00 -0.00 12 6 -0.00 -0.00 -0.00 -0.01 0.04 0.00 -0.08 0.07 -0.02 13 6 -0.00 -0.00 0.01 0.00 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 -0.01 0.00 -0.01 -0.00 -0.00 0.00 16 6 -0.01 -0.00 -0.01 0.19 0.01 0.15 -0.01 0.00 -0.01 17 6 0.01 0.00 -0.00 -0.14 -0.04 0.03 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 -0.17 -0.04 0.01 0.01 0.00 -0.00 20 6 -0.01 -0.00 -0.00 0.18 0.03 0.05 -0.01 -0.00 -0.01 21 6 -0.00 0.00 -0.00 -0.00 -0.01 0.01 -0.09 0.05 0.07 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 0.01 -0.04 0.03 -0.17 0.00 -0.00 0.01 24 6 0.09 -0.01 0.08 0.01 -0.00 0.00 -0.00 -0.00 -0.00 25 6 0.00 -0.00 0.00 -0.01 0.02 -0.00 0.03 -0.03 -0.01 26 6 0.17 0.06 -0.08 0.01 0.00 -0.00 -0.00 -0.00 0.00 27 6 -0.16 -0.04 0.05 -0.01 -0.00 0.00 0.00 0.00 0.00 28 6 -0.17 -0.04 0.04 -0.01 -0.00 0.00 0.00 -0.00 0.00 29 6 0.15 0.05 -0.08 0.01 0.00 -0.00 -0.00 -0.00 0.00 30 6 0.04 -0.02 0.11 0.00 -0.00 0.01 -0.00 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 -0.03 -0.00 -0.03 -0.16 0.12 -0.06 -0.00 0.03 0.01 33 1 -0.00 -0.00 0.01 0.01 -0.06 0.03 -0.11 -0.07 0.49 34 1 0.00 0.01 0.01 0.10 -0.29 -0.09 0.67 -0.32 0.16 35 1 0.01 -0.00 0.00 -0.00 -0.06 -0.03 0.07 -0.01 0.05 36 1 -0.00 0.00 -0.00 0.03 -0.05 -0.04 -0.03 -0.03 0.07 37 1 0.01 0.00 -0.00 -0.01 -0.02 -0.06 0.00 -0.00 -0.03 38 1 -0.01 -0.00 0.02 0.19 0.02 -0.32 -0.08 -0.01 0.13 39 1 -0.00 0.00 -0.01 0.07 -0.03 0.23 -0.02 0.00 -0.02 40 1 -0.01 0.00 -0.02 0.14 -0.05 0.31 -0.01 0.00 -0.02 41 1 0.02 0.01 -0.01 -0.44 -0.17 0.26 0.01 0.01 -0.02 42 1 0.00 -0.00 -0.00 -0.02 0.01 0.01 0.06 -0.16 0.07 43 1 -0.11 -0.04 0.08 -0.01 -0.00 0.01 0.00 0.00 -0.00 44 1 0.00 -0.00 0.00 0.00 0.01 -0.01 -0.10 0.05 0.08 45 1 -0.49 -0.04 -0.15 -0.03 -0.00 -0.01 0.00 0.00 0.00 46 1 0.10 0.12 -0.35 0.01 0.01 -0.02 0.00 -0.00 0.00 47 1 0.07 0.12 -0.36 0.00 0.01 -0.02 0.00 0.00 -0.00 48 1 -0.46 -0.04 -0.16 -0.02 -0.00 -0.01 0.00 0.00 0.00 109 110 111 A A A Frequencies -- 1485.6763 1486.4617 1492.2429 Red. masses -- 1.1143 1.4214 1.1526 Frc consts -- 1.4491 1.8504 1.5122 IR Inten -- 5.7766 16.0853 14.3766 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 2 9 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 3 9 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 4 8 0.00 -0.00 -0.00 -0.01 0.01 0.01 -0.00 0.01 0.00 5 7 0.03 -0.03 -0.01 -0.08 0.07 0.03 -0.03 0.02 0.01 6 7 0.01 0.00 -0.01 -0.00 -0.00 -0.00 0.01 0.00 -0.01 7 7 -0.02 0.02 0.01 0.05 -0.05 -0.01 0.01 -0.01 -0.00 8 7 -0.00 0.01 -0.01 0.01 -0.03 0.02 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 -0.00 0.00 0.00 0.00 -0.02 -0.01 0.01 -0.01 0.00 11 6 -0.02 -0.01 -0.00 -0.01 -0.01 0.00 -0.03 0.02 -0.02 12 6 0.00 -0.00 0.02 -0.01 0.01 -0.05 0.00 0.00 -0.01 13 6 0.00 -0.00 -0.00 0.00 0.00 0.01 0.00 0.00 0.00 14 6 -0.03 -0.03 0.01 -0.00 -0.02 0.02 -0.03 0.03 -0.02 15 6 -0.02 -0.01 0.01 0.00 0.00 0.00 -0.02 -0.01 0.01 16 6 0.00 0.00 0.00 -0.01 -0.00 -0.01 -0.00 -0.00 -0.00 17 6 -0.00 -0.00 -0.00 0.01 0.00 0.00 0.00 0.00 -0.00 18 6 0.01 0.01 -0.02 0.00 0.00 -0.00 0.02 0.01 -0.04 19 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 20 6 0.00 0.00 0.00 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 21 6 -0.02 0.00 0.02 0.04 -0.01 -0.05 0.01 -0.01 -0.01 22 6 -0.01 -0.00 0.01 -0.00 -0.00 0.00 -0.01 -0.01 0.03 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 -0.00 0.00 -0.00 0.00 -0.00 0.00 25 6 0.02 -0.02 -0.01 -0.06 0.05 0.02 -0.01 0.01 0.01 26 6 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.01 27 6 -0.01 -0.00 0.01 -0.00 -0.00 0.00 -0.01 -0.01 0.02 28 6 -0.00 -0.00 0.01 0.00 -0.00 0.00 -0.00 -0.00 0.01 29 6 -0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.01 0.00 -0.01 30 6 0.01 0.00 -0.00 0.00 0.00 -0.00 0.02 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 0.04 0.09 0.01 0.01 0.03 0.12 -0.05 0.07 33 1 -0.01 0.15 -0.16 0.02 -0.42 0.47 0.01 -0.09 0.07 34 1 -0.15 -0.03 -0.06 0.46 0.04 0.18 0.06 0.02 0.03 35 1 0.02 -0.35 -0.13 -0.16 -0.08 -0.15 0.55 -0.26 0.30 36 1 -0.06 0.56 -0.14 0.03 0.29 -0.21 -0.19 -0.13 0.46 37 1 0.59 0.26 0.02 0.20 0.12 0.12 0.19 -0.02 -0.40 38 1 -0.01 -0.00 0.02 0.07 0.01 -0.13 0.05 0.01 -0.09 39 1 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.00 0.00 0.00 40 1 -0.00 -0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 41 1 -0.01 -0.00 0.00 0.02 0.01 -0.01 0.01 0.00 -0.00 42 1 0.00 -0.03 0.02 -0.01 0.08 -0.05 -0.01 0.03 -0.02 43 1 0.03 0.01 -0.01 0.00 0.00 -0.00 0.05 0.01 -0.01 44 1 -0.05 0.03 0.04 0.13 -0.07 -0.11 0.03 -0.02 -0.03 45 1 0.02 0.00 -0.00 0.01 0.00 0.00 0.03 0.01 -0.00 46 1 0.02 0.01 -0.02 0.00 0.00 -0.00 0.04 0.02 -0.05 47 1 0.02 0.01 -0.02 0.00 0.00 -0.00 0.03 0.02 -0.04 48 1 0.02 0.01 -0.00 0.00 0.00 -0.00 0.05 0.01 -0.01 112 113 114 A A A Frequencies -- 1495.9423 1512.4007 1536.1558 Red. masses -- 3.1225 2.9900 3.5383 Frc consts -- 4.1170 4.0295 4.9194 IR Inten -- 1.8697 176.0555 124.1670 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 -0.03 -0.01 -0.01 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 0.07 -0.12 0.04 6 7 -0.04 -0.01 0.01 0.00 0.00 -0.00 0.01 0.00 -0.00 7 7 0.00 -0.00 -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 0.09 -0.14 0.01 9 7 0.02 0.01 -0.01 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 -0.04 -0.00 -0.01 -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 0.17 0.04 0.01 -0.00 -0.00 -0.00 14 6 -0.02 -0.00 -0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 15 6 0.11 0.03 -0.01 -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 -0.11 0.01 -0.14 -0.00 0.00 -0.00 18 6 -0.13 -0.08 0.23 -0.00 -0.00 0.00 0.00 -0.00 0.00 19 6 0.00 0.00 0.00 -0.10 0.01 -0.14 -0.00 -0.00 0.00 20 6 0.00 0.00 -0.00 -0.10 -0.05 0.10 0.00 -0.00 0.00 21 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.15 0.24 -0.03 22 6 0.07 0.06 -0.19 0.00 0.00 -0.00 0.00 0.00 -0.00 23 6 -0.00 -0.00 0.00 0.18 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 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.19 0.16 0.09 26 6 0.06 0.00 0.03 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 -0.00 28 6 0.03 0.02 -0.06 0.00 0.00 -0.00 0.00 0.00 0.00 29 6 0.06 -0.01 0.08 0.00 -0.00 0.00 0.00 -0.00 0.00 30 6 -0.10 -0.02 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 31 6 0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 32 1 -0.04 -0.01 -0.01 -0.01 0.02 0.00 0.01 -0.00 0.00 33 1 0.00 -0.02 0.01 -0.01 0.04 0.01 -0.02 0.20 -0.14 34 1 0.01 0.01 0.00 -0.00 -0.02 -0.01 -0.21 0.12 -0.05 35 1 0.26 -0.18 0.12 -0.01 0.01 -0.01 -0.00 0.00 -0.00 36 1 -0.12 0.11 0.19 0.01 -0.01 -0.01 0.00 -0.00 -0.00 37 1 0.24 0.06 -0.15 -0.01 -0.01 0.00 -0.00 0.00 0.00 38 1 0.01 0.00 -0.01 -0.00 -0.00 -0.03 0.02 0.01 -0.04 39 1 -0.01 -0.00 -0.01 0.48 0.03 0.37 0.00 -0.00 -0.00 40 1 -0.00 -0.00 -0.00 0.38 0.03 0.26 -0.00 -0.00 0.00 41 1 -0.00 -0.00 -0.00 0.47 0.13 -0.06 0.00 -0.00 0.00 42 1 -0.00 0.01 -0.00 -0.00 -0.00 0.00 0.37 -0.44 -0.08 43 1 -0.31 -0.08 0.07 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 44 1 0.01 -0.00 -0.01 -0.00 0.00 0.00 0.41 -0.22 -0.33 45 1 -0.20 -0.05 0.02 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 46 1 -0.23 -0.13 0.32 -0.00 -0.00 0.01 -0.01 -0.00 0.01 47 1 -0.20 -0.11 0.26 -0.00 -0.00 0.00 -0.00 -0.00 0.00 48 1 -0.31 -0.07 0.05 -0.01 -0.00 0.00 -0.01 -0.00 0.00 115 116 117 A A A Frequencies -- 1542.9312 1550.0210 1589.9003 Red. masses -- 7.3656 3.1778 6.7017 Frc consts -- 10.3312 4.4984 9.9810 IR Inten -- 35.3740 49.2559 0.2790 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 -0.01 -0.00 0.00 -0.07 -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 -0.01 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 -0.03 0.00 -0.01 -0.00 -0.00 -0.01 -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 0.01 -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 0.05 0.01 -0.01 0.11 0.03 -0.04 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 0.03 0.04 -0.14 -0.14 -0.06 0.15 -0.00 0.03 -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 -0.01 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 -0.11 -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 -0.03 0.01 -0.05 0.18 0.06 -0.08 0.15 -0.07 0.34 25 6 -0.01 0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 26 6 0.07 0.01 0.02 -0.12 -0.01 -0.05 -0.16 0.02 -0.16 27 6 -0.00 -0.02 0.07 -0.01 -0.03 0.09 -0.00 0.07 -0.23 28 6 -0.03 0.01 -0.06 -0.05 -0.05 0.13 -0.02 -0.07 0.24 29 6 -0.09 0.00 -0.06 -0.13 -0.02 -0.03 0.17 -0.01 0.14 30 6 0.08 -0.02 0.10 0.13 0.05 -0.08 -0.13 0.06 -0.28 31 6 -0.01 0.00 -0.01 -0.00 -0.00 0.00 0.01 -0.00 0.02 32 1 -0.45 0.01 -0.28 -0.03 -0.00 -0.02 -0.10 0.00 -0.06 33 1 0.00 -0.01 -0.02 0.00 0.00 -0.01 0.00 -0.00 -0.00 34 1 -0.02 0.01 -0.01 -0.01 0.00 -0.00 -0.00 0.00 -0.00 35 1 0.10 -0.03 0.06 0.01 -0.00 0.01 0.01 -0.00 0.01 36 1 -0.08 0.12 0.12 -0.01 0.01 0.02 -0.01 0.01 0.02 37 1 0.12 0.04 -0.01 0.01 0.00 -0.00 0.01 0.00 -0.00 38 1 -0.03 -0.01 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 0.02 -0.02 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 43 1 0.08 0.01 0.04 -0.20 -0.05 0.06 0.03 -0.00 0.06 44 1 0.02 -0.01 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 45 1 -0.18 -0.03 0.00 0.50 0.09 -0.01 0.28 0.09 -0.14 46 1 0.11 0.05 -0.09 0.24 0.11 -0.24 -0.28 -0.09 0.13 47 1 -0.06 -0.00 -0.02 0.27 0.14 -0.31 0.31 0.12 -0.20 48 1 0.17 0.04 -0.04 0.41 0.07 0.02 -0.28 -0.08 0.11 118 119 120 A A A Frequencies -- 1627.0517 1640.9210 1647.0747 Red. masses -- 8.1751 5.6425 7.5668 Frc consts -- 12.7510 8.9516 12.0946 IR Inten -- 93.1951 212.1620 148.8222 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 2 9 0.01 0.00 -0.00 0.00 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 0.02 0.09 -0.33 0.00 0.00 -0.00 -0.24 -0.06 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 -0.00 -0.00 0.00 0.38 0.10 -0.03 17 6 0.13 -0.03 0.26 -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 -0.30 -0.04 -0.12 20 6 0.10 0.08 -0.23 0.00 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 -0.13 0.46 -0.00 -0.00 0.00 0.20 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 0.07 -0.05 0.00 0.00 -0.00 27 6 -0.00 -0.00 0.00 0.22 0.09 -0.16 0.00 0.00 -0.00 28 6 0.00 0.00 -0.00 -0.22 -0.09 0.16 -0.00 -0.00 0.00 29 6 0.00 0.00 -0.00 -0.28 -0.06 0.04 -0.00 -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 -0.01 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 -0.01 -0.03 34 1 -0.03 -0.04 -0.03 0.00 -0.00 0.00 -0.03 -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 0.00 -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 0.02 -0.00 -0.01 0.00 0.00 -0.00 -0.01 0.00 0.02 39 1 -0.35 -0.05 -0.16 0.00 -0.00 0.00 -0.19 0.03 -0.31 40 1 0.31 0.07 0.02 -0.00 0.00 -0.00 0.17 -0.04 0.32 41 1 -0.24 -0.01 -0.17 -0.00 -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 -0.02 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 -0.04 -0.11 -0.00 -0.00 -0.00 46 1 0.00 0.00 -0.00 -0.10 -0.11 0.32 -0.00 -0.00 0.00 47 1 -0.00 -0.00 0.00 0.12 0.12 -0.33 0.00 0.00 -0.00 48 1 -0.00 -0.00 -0.00 0.37 0.03 0.11 0.00 0.00 0.00 121 122 123 A A A Frequencies -- 2312.9899 3047.3779 3085.8769 Red. masses -- 12.6811 1.0356 1.0835 Frc consts -- 39.9719 5.6661 6.0791 IR Inten -- 366.5582 33.4901 4.2675 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 0.01 -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 -0.04 -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 -0.01 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 29 6 -0.02 -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 0.22 -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 0.01 -0.57 -0.41 0.68 33 1 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.13 -0.03 -0.02 34 1 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.03 0.03 -0.07 35 1 0.00 0.00 -0.00 -0.26 -0.18 0.32 0.08 0.06 -0.10 36 1 -0.00 0.00 0.00 0.55 0.09 0.22 0.02 -0.00 0.01 37 1 0.00 -0.00 -0.00 -0.25 0.57 -0.21 -0.03 0.05 -0.02 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 -- 3089.0407 3110.2269 3136.6510 Red. masses -- 1.0637 1.1023 1.1016 Frc consts -- 5.9804 6.2825 6.3854 IR Inten -- 23.8782 39.4049 19.0480 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 0.01 0.01 -0.01 0.00 0.00 -0.00 0.01 0.01 -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 -0.09 -0.06 0.11 -0.03 -0.02 0.03 -0.09 -0.06 0.11 33 1 0.86 0.18 0.11 0.00 0.00 0.00 0.01 0.00 0.00 34 1 -0.18 -0.16 0.37 -0.00 -0.00 0.00 0.01 0.00 -0.01 35 1 0.02 0.01 -0.02 -0.07 -0.02 0.06 -0.51 -0.33 0.63 36 1 -0.00 -0.00 0.00 0.64 0.13 0.25 -0.34 -0.05 -0.15 37 1 -0.01 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 -- 3158.3855 3189.8015 3194.1477 Red. masses -- 1.1029 1.0885 1.0905 Frc consts -- 6.4822 6.5253 6.5549 IR Inten -- 0.9195 6.8562 3.9595 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 -0.06 -0.00 -0.00 0.01 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 -0.01 -0.00 -0.00 29 6 0.00 0.00 -0.00 -0.00 0.00 -0.01 0.00 0.02 -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 0.01 -0.00 0.00 -0.00 0.00 0.00 -0.00 33 1 -0.42 -0.09 -0.06 0.00 0.00 -0.00 0.00 0.00 0.00 34 1 -0.34 -0.32 0.76 -0.00 -0.00 0.00 -0.00 -0.00 0.00 35 1 -0.01 -0.00 0.01 -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 0.00 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 -0.03 -0.22 0.74 0.00 0.02 -0.07 46 1 -0.00 0.00 -0.00 -0.03 0.00 -0.02 -0.26 0.01 -0.18 47 1 0.00 -0.00 0.00 -0.51 0.01 -0.35 0.07 -0.00 0.05 48 1 -0.00 -0.00 0.00 -0.00 -0.03 0.10 -0.05 -0.27 0.90 130 131 132 A A A Frequencies -- 3203.3491 3204.0098 3214.7284 Red. masses -- 1.0901 1.0955 1.0935 Frc consts -- 6.5905 6.6260 6.6581 IR Inten -- 0.9114 7.4225 0.9391 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 -0.02 -0.01 0.03 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 -0.02 0.01 -0.07 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 -0.05 0.00 -0.00 0.00 27 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.07 0.00 -0.05 28 6 -0.00 0.00 -0.00 -0.06 0.00 -0.04 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 0.28 0.14 -0.32 -0.00 -0.00 0.00 0.00 0.00 -0.00 40 1 0.02 0.01 -0.03 0.00 0.00 -0.00 0.00 0.00 -0.00 41 1 0.30 -0.13 0.83 -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 -0.03 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 -0.03 -0.18 0.59 0.00 0.01 -0.03 46 1 0.00 0.00 0.00 0.06 -0.00 0.04 0.77 -0.01 0.53 47 1 0.00 -0.00 0.00 0.64 -0.01 0.44 -0.04 0.00 -0.03 48 1 -0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.02 -0.09 0.31 133 134 135 A A A Frequencies -- 3216.4589 3217.4748 3251.6198 Red. masses -- 1.0935 1.0936 1.0973 Frc consts -- 6.6656 6.6701 6.8355 IR Inten -- 2.7077 2.8034 1.7075 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 0.03 0.01 -0.03 0.04 0.02 -0.05 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 0.05 0.02 -0.05 -0.03 -0.02 0.03 -0.00 0.00 -0.00 20 6 -0.01 0.00 -0.02 -0.01 0.00 -0.03 0.00 -0.00 0.00 21 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 -0.01 0.02 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 -0.00 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 -0.01 0.00 39 1 -0.28 -0.14 0.32 -0.48 -0.24 0.55 -0.00 -0.00 0.00 40 1 -0.52 -0.28 0.61 0.32 0.17 -0.37 -0.00 -0.00 0.00 41 1 0.09 -0.04 0.25 0.12 -0.05 0.34 -0.00 0.00 -0.00 42 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.09 0.08 -0.20 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 0.70 -0.67 45 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 46 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 47 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 48 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 136 137 138 A A A Frequencies -- 3256.3217 3260.3529 3591.1201 Red. masses -- 1.0951 1.1014 1.0679 Frc consts -- 6.8416 6.8979 8.1139 IR Inten -- 4.5929 3.6147 545.3479 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 0.01 -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 -0.08 -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 -0.02 0.02 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 -0.16 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 -0.38 -0.34 0.83 -0.00 0.00 0.00 43 1 0.63 -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 0.17 -0.16 0.00 0.00 -0.00 45 1 -0.00 -0.02 0.07 -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 -- 6682.03911******************** X 0.99973 0.01807 -0.01464 Y -0.01275 0.95232 0.30485 Z 0.01945 -0.30458 0.95229 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.01296 0.00296 0.00281 Rotational constants (GHZ): 0.27009 0.06159 0.05865 1 imaginary frequencies ignored. Zero-point vibrational energy 933882.9 (Joules/Mol) 223.20338 (Kcal/Mol) Warning -- explicit consideration of 42 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 17.86 34.38 51.88 58.26 68.02 (Kelvin) 80.06 94.27 103.04 135.96 173.70 199.92 205.40 231.21 262.52 282.82 308.35 321.39 339.30 340.24 395.47 403.77 408.50 429.08 452.95 482.00 507.91 550.55 569.23 584.33 586.74 637.16 672.65 692.30 742.90 757.60 772.96 812.94 819.71 830.83 834.05 872.28 881.03 896.02 920.02 947.03 949.94 981.15 991.46 1014.42 1052.41 1057.35 1068.39 1090.88 1109.14 1113.47 1118.33 1202.17 1216.26 1228.88 1247.16 1248.50 1264.91 1297.98 1300.20 1319.64 1384.13 1388.59 1402.11 1410.53 1416.76 1436.86 1449.52 1468.90 1481.14 1483.86 1518.66 1532.72 1577.87 1592.45 1611.08 1638.93 1650.27 1668.37 1673.28 1707.91 1725.52 1754.44 1762.81 1777.98 1783.84 1796.55 1833.32 1866.66 1885.26 1903.38 1907.33 1911.66 1935.52 1942.25 1966.78 1995.83 2011.33 2021.14 2049.53 2068.37 2072.13 2126.67 2137.56 2138.69 2147.00 2152.33 2176.01 2210.19 2219.93 2230.13 2287.51 2340.96 2360.92 2369.77 3327.88 4384.50 4439.89 4444.44 4474.92 4512.94 4544.21 4589.41 4595.67 4608.90 4609.86 4625.28 4627.77 4629.23 4678.36 4685.12 4690.92 5166.82 Zero-point correction= 0.355697 (Hartree/Particle) Thermal correction to Energy= 0.381422 Thermal correction to Enthalpy= 0.382366 Thermal correction to Gibbs Free Energy= 0.297390 Sum of electronic and zero-point Energies= -1795.469870 Sum of electronic and thermal Energies= -1795.444145 Sum of electronic and thermal Enthalpies= -1795.443201 Sum of electronic and thermal Free Energies= -1795.528177 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 239.346 100.234 178.847 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 44.115 Rotational 0.889 2.981 37.041 Vibrational 237.568 94.272 97.691 Vibration 1 0.593 1.987 7.581 Vibration 2 0.593 1.985 6.281 Vibration 3 0.594 1.982 5.465 Vibration 4 0.594 1.981 5.235 Vibration 5 0.595 1.979 4.928 Vibration 6 0.596 1.975 4.606 Vibration 7 0.597 1.971 4.284 Vibration 8 0.598 1.968 4.108 Vibration 9 0.603 1.953 3.565 Vibration 10 0.609 1.932 3.089 Vibration 11 0.615 1.914 2.818 Vibration 12 0.616 1.910 2.767 Vibration 13 0.622 1.891 2.542 Vibration 14 0.630 1.864 2.303 Vibration 15 0.636 1.845 2.165 Vibration 16 0.644 1.819 2.007 Vibration 17 0.649 1.805 1.932 Vibration 18 0.655 1.786 1.834 Vibration 19 0.655 1.785 1.829 Vibration 20 0.677 1.720 1.565 Vibration 21 0.680 1.709 1.530 Vibration 22 0.682 1.703 1.510 Vibration 23 0.691 1.677 1.427 Vibration 24 0.702 1.645 1.337 Vibration 25 0.716 1.606 1.236 Vibration 26 0.729 1.569 1.153 Vibration 27 0.752 1.507 1.029 Vibration 28 0.762 1.479 0.979 Vibration 29 0.771 1.457 0.940 Vibration 30 0.772 1.453 0.934 Vibration 31 0.802 1.377 0.818 Vibration 32 0.825 1.322 0.745 Vibration 33 0.837 1.292 0.707 Vibration 34 0.871 1.214 0.619 Vibration 35 0.882 1.191 0.595 Vibration 36 0.892 1.168 0.571 Vibration 37 0.921 1.107 0.514 Vibration 38 0.926 1.097 0.505 Vibration 39 0.934 1.080 0.490 Vibration 40 0.936 1.075 0.486 Vibration 41 0.965 1.019 0.439 Vibration 42 0.972 1.006 0.429 Q Log10(Q) Ln(Q) Total Bot 0.162286-136 -136.789719 -314.969968 Total V=0 0.659935D+27 26.819501 61.754183 Vib (Bot) 0.162605-152 -152.788865 -351.809364 Vib (Bot) 1 0.166867D+02 1.222371 2.814614 Vib (Bot) 2 0.866830D+01 0.937934 2.159673 Vib (Bot) 3 0.573984D+01 0.758900 1.747432 Vib (Bot) 4 0.510924D+01 0.708356 1.631050 Vib (Bot) 5 0.437357D+01 0.640836 1.475579 Vib (Bot) 6 0.371280D+01 0.569702 1.311787 Vib (Bot) 7 0.314968D+01 0.498266 1.147299 Vib (Bot) 8 0.287920D+01 0.459271 1.057511 Vib (Bot) 9 0.217396D+01 0.337252 0.776552 Vib (Bot) 10 0.169244D+01 0.228513 0.526172 Vib (Bot) 11 0.146373D+01 0.165462 0.380990 Vib (Bot) 12 0.142327D+01 0.153289 0.352960 Vib (Bot) 13 0.125778D+01 0.099603 0.229345 Vib (Bot) 14 0.109986D+01 0.041336 0.095179 Vib (Bot) 15 0.101569D+01 0.006763 0.015573 Vib (Bot) 16 0.925134D+00 -0.033795 -0.077817 Vib (Bot) 17 0.884258D+00 -0.053421 -0.123007 Vib (Bot) 18 0.833025D+00 -0.079342 -0.182692 Vib (Bot) 19 0.830493D+00 -0.080664 -0.185736 Vib (Bot) 20 0.701358D+00 -0.154060 -0.354737 Vib (Bot) 21 0.684867D+00 -0.164394 -0.378531 Vib (Bot) 22 0.675753D+00 -0.170212 -0.391928 Vib (Bot) 23 0.638326D+00 -0.194957 -0.448906 Vib (Bot) 24 0.598964D+00 -0.222599 -0.512554 Vib (Bot) 25 0.556006D+00 -0.254920 -0.586976 Vib (Bot) 26 0.521608D+00 -0.282656 -0.650839 Vib (Bot) 27 0.471632D+00 -0.326396 -0.751555 Vib (Bot) 28 0.451942D+00 -0.344918 -0.794202 Vib (Bot) 29 0.436884D+00 -0.359634 -0.828087 Vib (Bot) 30 0.434551D+00 -0.361960 -0.833443 Vib (Bot) 31 0.389475D+00 -0.409521 -0.942957 Vib (Bot) 32 0.361542D+00 -0.441841 -1.017376 Vib (Bot) 33 0.347233D+00 -0.459380 -1.057761 Vib (Bot) 34 0.313658D+00 -0.503544 -1.159452 Vib (Bot) 35 0.304697D+00 -0.516131 -1.188436 Vib (Bot) 36 0.295681D+00 -0.529177 -1.218476 Vib (Bot) 37 0.273726D+00 -0.562683 -1.295626 Vib (Bot) 38 0.270210D+00 -0.568299 -1.308558 Vib (Bot) 39 0.264559D+00 -0.577477 -1.329689 Vib (Bot) 40 0.262945D+00 -0.580134 -1.335809 Vib (Bot) 41 0.244706D+00 -0.611356 -1.407698 Vib (Bot) 42 0.240746D+00 -0.618441 -1.424013 Vib (V=0) 0.661233D+11 10.820355 24.914787 Vib (V=0) 1 0.171942D+02 1.235383 2.844574 Vib (V=0) 2 0.918271D+01 0.962971 2.217323 Vib (V=0) 3 0.626158D+01 0.796684 1.834433 Vib (V=0) 4 0.563365D+01 0.750790 1.728757 Vib (V=0) 5 0.490206D+01 0.690378 1.589655 Vib (V=0) 6 0.424632D+01 0.628013 1.446053 Vib (V=0) 7 0.368912D+01 0.566922 1.305387 Vib (V=0) 8 0.342229D+01 0.534317 1.230309 Vib (V=0) 9 0.273072D+01 0.436277 1.004566 Vib (V=0) 10 0.226475D+01 0.355021 0.817466 Vib (V=0) 11 0.204678D+01 0.311070 0.716265 Vib (V=0) 12 0.200855D+01 0.302882 0.697411 Vib (V=0) 13 0.185351D+01 0.267996 0.617084 Vib (V=0) 14 0.170817D+01 0.232532 0.535425 Vib (V=0) 15 0.163209D+01 0.212745 0.489863 Vib (V=0) 16 0.155160D+01 0.190781 0.439290 Vib (V=0) 17 0.151583D+01 0.180651 0.415964 Vib (V=0) 18 0.147156D+01 0.167778 0.386323 Vib (V=0) 19 0.146939D+01 0.167137 0.384848 Vib (V=0) 20 0.136134D+01 0.133966 0.308468 Vib (V=0) 21 0.134796D+01 0.129678 0.298595 Vib (V=0) 22 0.134062D+01 0.127306 0.293132 Vib (V=0) 23 0.131084D+01 0.117549 0.270668 Vib (V=0) 24 0.128023D+01 0.107288 0.247039 Vib (V=0) 25 0.124776D+01 0.096131 0.221349 Vib (V=0) 26 0.122255D+01 0.087266 0.200937 Vib (V=0) 27 0.118734D+01 0.074575 0.171716 Vib (V=0) 28 0.117398D+01 0.069661 0.160401 Vib (V=0) 29 0.116398D+01 0.065945 0.151844 Vib (V=0) 30 0.116245D+01 0.065373 0.150526 Vib (V=0) 31 0.113379D+01 0.054533 0.125567 Vib (V=0) 32 0.111702D+01 0.048061 0.110664 Vib (V=0) 33 0.110874D+01 0.044832 0.103229 Vib (V=0) 34 0.109024D+01 0.037521 0.086396 Vib (V=0) 35 0.108553D+01 0.035640 0.082065 Vib (V=0) 36 0.108088D+01 0.033779 0.077780 Vib (V=0) 37 0.107002D+01 0.029393 0.067680 Vib (V=0) 38 0.106834D+01 0.028711 0.066108 Vib (V=0) 39 0.106568D+01 0.027626 0.063611 Vib (V=0) 40 0.106493D+01 0.027319 0.062904 Vib (V=0) 41 0.105667D+01 0.023939 0.055122 Vib (V=0) 42 0.105494D+01 0.023228 0.053484 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.359206D+09 8.555343 19.699406 Rotational 0.277845D+08 7.443803 17.139990 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000027699 0.000008077 -0.000024789 2 9 0.000006033 0.000002766 -0.000030237 3 9 0.000023502 0.000002135 0.000011094 4 8 0.000072875 -0.000001783 -0.000004461 5 7 0.000029865 -0.000030794 -0.000015810 6 7 0.000017703 0.000016728 -0.000002681 7 7 0.000021023 -0.000003863 -0.000004937 8 7 0.000046798 -0.000018569 0.000006051 9 7 0.000004658 -0.000006279 0.000000330 10 6 -0.000032839 0.000042184 0.000024596 11 6 -0.000009708 -0.000036073 -0.000035117 12 6 0.000005155 0.000022056 0.000025737 13 6 -0.000016157 -0.000003729 -0.000057116 14 6 0.000007813 -0.000010607 -0.000031067 15 6 0.000000476 -0.000012989 0.000072941 16 6 -0.000038842 -0.000016741 0.000059251 17 6 0.000002901 -0.000005660 0.000008532 18 6 -0.000064555 -0.000012896 -0.000017979 19 6 0.000064676 -0.000001955 0.000046499 20 6 -0.000010079 -0.000006981 0.000014718 21 6 -0.000055317 0.000016723 -0.000015261 22 6 0.000037485 -0.000003043 0.000010355 23 6 -0.000027340 0.000015030 -0.000065403 24 6 0.000034705 0.000004610 0.000007639 25 6 -0.000053038 0.000018298 0.000044599 26 6 0.000013102 0.000009176 0.000008980 27 6 0.000003417 0.000010201 -0.000058932 28 6 -0.000003010 -0.000016674 0.000032523 29 6 -0.000000292 -0.000006432 0.000013000 30 6 -0.000009046 0.000000954 -0.000025697 31 6 -0.000018388 0.000014066 0.000005461 32 1 -0.000004269 0.000009158 0.000000602 33 1 0.000011169 -0.000020060 -0.000018042 34 1 0.000006497 0.000007378 0.000003712 35 1 0.000000706 0.000003587 0.000007686 36 1 0.000007404 0.000005096 0.000002370 37 1 -0.000009789 0.000006692 0.000005983 38 1 -0.000040697 -0.000001139 0.000003000 39 1 0.000005110 0.000006924 0.000012026 40 1 -0.000012869 -0.000001112 -0.000008248 41 1 -0.000009703 0.000000225 -0.000001280 42 1 -0.000000382 0.000003875 0.000000572 43 1 0.000003029 -0.000010656 -0.000009306 44 1 0.000006662 -0.000006202 0.000000692 45 1 0.000002558 0.000006284 -0.000005352 46 1 0.000005152 -0.000003270 0.000013008 47 1 0.000004174 0.000000298 -0.000003584 48 1 -0.000000631 0.000004987 -0.000006658 ------------------------------------------------------------------- Cartesian Forces: Max 0.000072941 RMS 0.000023019 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000044002 RMS 0.000012056 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 --- -0.00053 0.00229 0.00299 0.00337 0.00476 Eigenvalues --- 0.00569 0.00883 0.00976 0.01444 0.01476 Eigenvalues --- 0.01509 0.01653 0.01663 0.01728 0.01781 Eigenvalues --- 0.01806 0.01940 0.02146 0.02273 0.02296 Eigenvalues --- 0.02335 0.02356 0.02410 0.02442 0.02479 Eigenvalues --- 0.02610 0.02756 0.02868 0.02869 0.03348 Eigenvalues --- 0.03654 0.03704 0.03769 0.04184 0.04341 Eigenvalues --- 0.04473 0.04545 0.04718 0.04897 0.05190 Eigenvalues --- 0.05344 0.05784 0.06133 0.06617 0.07241 Eigenvalues --- 0.07473 0.08175 0.08237 0.08478 0.09505 Eigenvalues --- 0.10052 0.10678 0.10954 0.11157 0.11614 Eigenvalues --- 0.11735 0.11822 0.11929 0.12006 0.12352 Eigenvalues --- 0.12695 0.13482 0.14273 0.14679 0.15744 Eigenvalues --- 0.16191 0.17119 0.17240 0.17608 0.17848 Eigenvalues --- 0.18057 0.18245 0.18842 0.19193 0.19349 Eigenvalues --- 0.19496 0.19761 0.20279 0.20481 0.20622 Eigenvalues --- 0.21769 0.22425 0.22730 0.22996 0.23974 Eigenvalues --- 0.25171 0.25945 0.26062 0.26455 0.27783 Eigenvalues --- 0.28163 0.29104 0.29218 0.30638 0.31234 Eigenvalues --- 0.32898 0.33557 0.33644 0.33859 0.34082 Eigenvalues --- 0.34217 0.34816 0.34851 0.35177 0.35575 Eigenvalues --- 0.35849 0.35943 0.36160 0.36273 0.36339 Eigenvalues --- 0.36569 0.36893 0.36953 0.36974 0.37200 Eigenvalues --- 0.37251 0.37573 0.38275 0.40375 0.41388 Eigenvalues --- 0.41481 0.42258 0.42665 0.43695 0.44989 Eigenvalues --- 0.45046 0.45823 0.46135 0.46829 0.47438 Eigenvalues --- 0.48062 0.48631 0.50573 0.51584 0.51787 Eigenvalues --- 0.55659 0.59293 1.20829 Eigenvalue 1 is -5.26D-04 should be greater than 0.000000 Eigenvector: D92 D91 D90 D89 D102 1 0.50972 0.50644 0.48283 0.47955 0.05874 D104 D86 D4 D111 D88 1 0.05551 0.05429 -0.04276 -0.04273 0.02855 Angle between quadratic step and forces= 78.09 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01788378 RMS(Int)= 0.00015311 Iteration 2 RMS(Cart)= 0.00025536 RMS(Int)= 0.00000018 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33035 -0.00003 0.00000 -0.00025 -0.00025 3.33009 R2 3.25285 0.00003 0.00000 0.00006 0.00006 3.25291 R3 2.57902 -0.00003 0.00000 -0.00012 -0.00012 2.57890 R4 2.56472 -0.00003 0.00000 -0.00008 -0.00008 2.56464 R5 2.68183 0.00002 0.00000 0.00012 0.00012 2.68195 R6 1.84172 0.00000 0.00000 -0.00001 -0.00001 1.84171 R7 2.57241 0.00000 0.00000 0.00001 0.00001 2.57242 R8 2.75893 -0.00001 0.00000 -0.00010 -0.00010 2.75883 R9 2.54190 0.00003 0.00000 0.00006 0.00006 2.54196 R10 2.45201 0.00001 0.00000 0.00003 0.00003 2.45203 R11 2.61404 -0.00003 0.00000 -0.00006 -0.00006 2.61398 R12 2.50162 0.00002 0.00000 0.00007 0.00007 2.50169 R13 2.50664 -0.00003 0.00000 -0.00007 -0.00007 2.50657 R14 2.56656 -0.00003 0.00000 -0.00010 -0.00010 2.56646 R15 2.18654 0.00000 0.00000 0.00001 0.00001 2.18655 R16 2.97138 0.00001 0.00000 0.00009 0.00009 2.97147 R17 2.93635 0.00000 0.00000 0.00001 0.00001 2.93636 R18 2.91750 0.00002 0.00000 -0.00002 -0.00002 2.91749 R19 2.90856 0.00000 0.00000 -0.00002 -0.00002 2.90854 R20 2.85803 0.00001 0.00000 0.00006 0.00006 2.85808 R21 2.06199 -0.00000 0.00000 -0.00001 -0.00001 2.06198 R22 2.06019 0.00000 0.00000 -0.00001 -0.00001 2.06019 R23 2.05523 -0.00000 0.00000 -0.00001 -0.00001 2.05522 R24 2.63744 0.00002 0.00000 0.00011 0.00011 2.63755 R25 2.64409 -0.00002 0.00000 -0.00010 -0.00010 2.64399 R26 2.05832 -0.00001 0.00000 -0.00004 -0.00004 2.05828 R27 2.06242 -0.00001 0.00000 -0.00003 -0.00003 2.06240 R28 2.06345 -0.00001 0.00000 -0.00002 -0.00002 2.06343 R29 2.61758 -0.00004 0.00000 -0.00013 -0.00013 2.61745 R30 2.63248 0.00001 0.00000 0.00005 0.00005 2.63253 R31 2.04320 -0.00000 0.00000 0.00000 0.00000 2.04321 R32 2.59429 0.00001 0.00000 0.00007 0.00007 2.59436 R33 2.78538 0.00004 0.00000 0.00022 0.00022 2.78560 R34 2.61643 0.00004 0.00000 0.00015 0.00015 2.61658 R35 2.04418 0.00000 0.00000 0.00001 0.00001 2.04419 R36 2.61489 -0.00002 0.00000 -0.00008 -0.00008 2.61481 R37 2.04513 0.00000 0.00000 0.00001 0.00001 2.04515 R38 2.03884 -0.00000 0.00000 -0.00001 -0.00001 2.03883 R39 2.03736 -0.00000 0.00000 -0.00009 -0.00009 2.03727 R40 2.65647 0.00001 0.00000 0.00011 0.00011 2.65657 R41 2.65455 0.00003 0.00000 0.00011 0.00011 2.65466 R42 2.03958 -0.00000 0.00000 -0.00000 -0.00000 2.03958 R43 2.61832 -0.00002 0.00000 -0.00007 -0.00007 2.61826 R44 2.04574 -0.00001 0.00000 -0.00003 -0.00003 2.04572 R45 2.62142 -0.00002 0.00000 -0.00003 -0.00003 2.62139 R46 2.04360 -0.00001 0.00000 -0.00007 -0.00007 2.04353 R47 2.65415 0.00002 0.00000 0.00007 0.00007 2.65422 R48 2.04602 0.00000 0.00000 -0.00001 -0.00001 2.04601 R49 2.65096 -0.00001 0.00000 -0.00006 -0.00006 2.65089 R50 2.04629 0.00001 0.00000 0.00001 0.00001 2.04630 R51 2.69836 -0.00001 0.00000 -0.00005 -0.00005 2.69832 A1 1.55918 -0.00000 0.00000 -0.00000 -0.00000 1.55917 A2 1.88888 -0.00004 0.00000 -0.00030 -0.00030 1.88858 A3 2.10558 0.00002 0.00000 0.00012 0.00012 2.10570 A4 1.90582 -0.00001 0.00000 -0.00000 -0.00000 1.90582 A5 2.27178 -0.00001 0.00000 -0.00011 -0.00011 2.27166 A6 1.96535 0.00000 0.00000 0.00007 0.00007 1.96542 A7 1.79815 -0.00001 0.00000 -0.00005 -0.00005 1.79810 A8 1.79876 0.00001 0.00000 0.00003 0.00003 1.79879 A9 1.87128 0.00001 0.00000 -0.00009 -0.00009 1.87119 A10 1.90244 -0.00001 0.00000 -0.00029 -0.00029 1.90215 A11 1.92498 0.00001 0.00000 0.00018 0.00018 1.92516 A12 1.92194 -0.00000 0.00000 0.00007 0.00007 1.92201 A13 1.90874 -0.00002 0.00000 -0.00010 -0.00010 1.90864 A14 1.93348 0.00002 0.00000 0.00022 0.00022 1.93370 A15 1.94985 0.00001 0.00000 0.00011 0.00011 1.94997 A16 1.98280 -0.00001 0.00000 -0.00014 -0.00014 1.98266 A17 1.85338 -0.00001 0.00000 -0.00015 -0.00015 1.85324 A18 1.92277 -0.00001 0.00000 0.00004 0.00004 1.92281 A19 1.88713 0.00000 0.00000 0.00012 0.00012 1.88726 A20 1.86202 0.00001 0.00000 0.00000 0.00000 1.86203 A21 1.96115 0.00000 0.00000 -0.00011 -0.00011 1.96104 A22 1.88602 0.00002 0.00000 0.00015 0.00015 1.88617 A23 1.87173 -0.00001 0.00000 -0.00001 -0.00001 1.87171 A24 1.89771 -0.00002 0.00000 -0.00037 -0.00037 1.89735 A25 1.94475 0.00001 0.00000 0.00026 0.00026 1.94502 A26 1.90082 0.00000 0.00000 0.00009 0.00009 1.90092 A27 2.15143 -0.00004 0.00000 -0.00026 -0.00026 2.15118 A28 2.10919 0.00002 0.00000 0.00015 0.00015 2.10934 A29 2.02253 0.00002 0.00000 0.00011 0.00011 2.02263 A30 1.93465 -0.00001 0.00000 0.00001 0.00001 1.93466 A31 1.93254 -0.00000 0.00000 -0.00004 -0.00004 1.93251 A32 1.91376 -0.00001 0.00000 -0.00012 -0.00012 1.91364 A33 1.89912 0.00001 0.00000 0.00005 0.00005 1.89916 A34 1.89493 0.00001 0.00000 0.00010 0.00010 1.89503 A35 1.88782 0.00000 0.00000 0.00001 0.00001 1.88782 A36 1.97700 0.00001 0.00000 0.00003 0.00003 1.97703 A37 2.10039 0.00003 0.00000 0.00025 0.00025 2.10064 A38 2.20511 -0.00004 0.00000 -0.00026 -0.00026 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0.00000 0.00003 0.00003 1.92706 A58 2.10154 0.00001 0.00000 -0.00033 -0.00034 2.10121 A59 2.25461 0.00000 0.00000 0.00031 0.00031 2.25492 A60 2.06555 -0.00001 0.00000 -0.00009 -0.00009 2.06547 A61 2.08194 0.00001 0.00000 0.00006 0.00006 2.08200 A62 2.13569 0.00000 0.00000 0.00003 0.00003 2.13572 A63 2.12146 -0.00000 0.00000 0.00022 0.00022 2.12169 A64 2.09436 -0.00000 0.00000 -0.00011 -0.00011 2.09425 A65 2.06736 0.00001 0.00000 -0.00011 -0.00011 2.06725 A66 1.99623 0.00001 0.00000 0.00003 0.00003 1.99626 A67 2.12720 -0.00002 0.00000 -0.00012 -0.00012 2.12708 A68 2.15976 0.00001 0.00000 0.00009 0.00009 2.15984 A69 2.11253 -0.00000 0.00000 0.00003 0.00003 2.11256 A70 2.10181 0.00001 0.00000 0.00039 0.00039 2.10220 A71 2.06884 -0.00000 0.00000 -0.00041 -0.00041 2.06843 A72 2.11230 -0.00001 0.00000 0.00006 0.00006 2.11236 A73 2.07917 -0.00001 0.00000 -0.00013 -0.00013 2.07904 A74 2.09172 0.00001 0.00000 0.00007 0.00007 2.09179 A75 2.09275 -0.00001 0.00000 0.00003 0.00003 2.09279 A76 2.09658 0.00001 0.00000 -0.00003 -0.00003 2.09655 A77 2.09385 -0.00000 0.00000 -0.00000 -0.00000 2.09385 A78 2.09275 -0.00000 0.00000 0.00002 0.00002 2.09277 A79 2.09721 0.00000 0.00000 -0.00006 -0.00006 2.09715 A80 2.09322 0.00000 0.00000 0.00004 0.00004 2.09327 A81 2.08868 0.00002 0.00000 -0.00003 -0.00003 2.08865 A82 2.09675 -0.00001 0.00000 -0.00002 -0.00002 2.09673 A83 2.09776 -0.00000 0.00000 0.00005 0.00005 2.09781 A84 3.14146 -0.00001 0.00000 -0.00010 -0.00010 3.14136 A85 3.14102 0.00001 0.00000 0.00033 0.00033 3.14136 D1 0.00928 -0.00000 0.00000 0.00020 0.00020 0.00948 D2 3.11367 -0.00000 0.00000 0.00080 0.00080 3.11448 D3 -0.00542 0.00000 0.00000 0.00028 0.00028 -0.00515 D4 3.13545 0.00001 0.00000 0.00291 0.00291 3.13836 D5 -2.77491 -0.00002 0.00000 -0.00248 -0.00248 -2.77739 D6 -0.69482 -0.00003 0.00000 -0.00261 -0.00261 -0.69743 D7 1.43152 -0.00001 0.00000 -0.00241 -0.00241 1.42910 D8 -3.14111 0.00001 0.00000 -0.00013 -0.00013 -3.14124 D9 -0.00364 0.00001 0.00000 0.00015 0.00015 -0.00349 D10 -1.00554 -0.00000 0.00000 -0.00052 -0.00052 -1.00607 D11 1.08819 -0.00002 0.00000 -0.00095 -0.00095 1.08724 D12 3.13486 -0.00001 0.00000 -0.00077 -0.00077 3.13408 D13 2.14115 -0.00000 0.00000 -0.00088 -0.00088 2.14027 D14 -2.04831 -0.00001 0.00000 -0.00131 -0.00131 -2.04961 D15 -0.00164 -0.00001 0.00000 -0.00113 -0.00113 -0.00277 D16 0.00012 -0.00001 0.00000 -0.00025 -0.00025 -0.00013 D17 -3.13679 0.00000 0.00000 0.00007 0.00007 -3.13672 D18 3.13707 -0.00001 0.00000 0.00007 0.00007 3.13714 D19 0.00016 -0.00000 0.00000 0.00040 0.00040 0.00055 D20 -0.01041 0.00000 0.00000 -0.00063 -0.00063 -0.01103 D21 -3.11215 0.00000 0.00000 -0.00128 -0.00128 -3.11343 D22 0.00621 -0.00000 0.00000 0.00087 0.00087 0.00708 D23 -3.13498 -0.00000 0.00000 -0.00060 -0.00060 -3.13558 D24 0.00611 0.00000 0.00000 -0.00001 -0.00001 0.00609 D25 -3.13855 -0.00000 0.00000 -0.00006 -0.00006 -3.13861 D26 0.00337 0.00001 0.00000 0.00023 0.00023 0.00360 D27 3.14007 -0.00000 0.00000 -0.00011 -0.00011 3.13996 D28 -0.00608 -0.00001 0.00000 -0.00013 -0.00013 -0.00621 D29 3.13865 -0.00000 0.00000 -0.00008 -0.00008 3.13856 D30 -0.92238 -0.00000 0.00000 0.00047 0.00047 -0.92191 D31 1.26599 -0.00000 0.00000 0.00051 0.00051 1.26650 D32 -2.97607 -0.00001 0.00000 0.00035 0.00035 -2.97572 D33 -2.98988 0.00001 0.00000 0.00083 0.00083 -2.98904 D34 -0.80151 0.00001 0.00000 0.00088 0.00088 -0.80064 D35 1.23962 0.00000 0.00000 0.00071 0.00071 1.24033 D36 1.16482 0.00000 0.00000 0.00058 0.00058 1.16540 D37 -2.93000 0.00000 0.00000 0.00062 0.00062 -2.92938 D38 -0.88887 -0.00000 0.00000 0.00046 0.00046 -0.88841 D39 1.13986 0.00001 0.00000 0.00117 0.00117 1.14102 D40 -0.94708 0.00000 0.00000 0.00130 0.00130 -0.94578 D41 -3.04224 0.00001 0.00000 0.00125 0.00125 -3.04098 D42 -3.09507 0.00001 0.00000 0.00092 0.00092 -3.09415 D43 1.10118 0.00000 0.00000 0.00106 0.00106 1.10223 D44 -0.99398 0.00001 0.00000 0.00101 0.00101 -0.99297 D45 -0.98132 -0.00001 0.00000 0.00099 0.00099 -0.98033 D46 -3.06826 -0.00002 0.00000 0.00112 0.00112 -3.06714 D47 1.11977 -0.00001 0.00000 0.00108 0.00108 1.12085 D48 -3.10468 -0.00000 0.00000 0.00014 0.00014 -3.10454 D49 0.04658 -0.00000 0.00000 0.00010 0.00010 0.04668 D50 1.12472 -0.00001 0.00000 0.00020 0.00020 1.12492 D51 -2.00721 -0.00000 0.00000 0.00016 0.00016 -2.00705 D52 -0.99681 0.00000 0.00000 0.00003 0.00003 -0.99678 D53 2.15445 0.00000 0.00000 -0.00001 -0.00001 2.15444 D54 1.12771 0.00000 0.00000 0.00136 0.00136 1.12907 D55 -0.98178 0.00000 0.00000 0.00132 0.00132 -0.98046 D56 -3.06356 0.00000 0.00000 0.00141 0.00141 -3.06215 D57 -1.09346 0.00001 0.00000 0.00142 0.00142 -1.09204 D58 3.08023 0.00000 0.00000 0.00138 0.00138 3.08161 D59 0.99845 0.00001 0.00000 0.00147 0.00147 0.99992 D60 -3.12216 0.00000 0.00000 0.00132 0.00132 -3.12084 D61 1.05153 -0.00000 0.00000 0.00128 0.00128 1.05282 D62 -1.03024 0.00000 0.00000 0.00137 0.00137 -1.02887 D63 1.92253 -0.00001 0.00000 -0.00140 -0.00140 1.92113 D64 -1.26149 -0.00001 0.00000 -0.00070 -0.00070 -1.26219 D65 -2.15792 -0.00000 0.00000 -0.00132 -0.00132 -2.15923 D66 0.94125 -0.00000 0.00000 -0.00062 -0.00062 0.94063 D67 -0.11356 0.00000 0.00000 -0.00114 -0.00114 -0.11470 D68 2.98561 0.00000 0.00000 -0.00045 -0.00045 2.98517 D69 0.00655 -0.00000 0.00000 -0.00006 -0.00006 0.00649 D70 -3.13562 0.00000 0.00000 0.00003 0.00003 -3.13559 D71 3.13892 -0.00000 0.00000 -0.00002 -0.00002 3.13889 D72 -0.00326 0.00000 0.00000 0.00007 0.00007 -0.00319 D73 3.13563 -0.00000 0.00000 -0.00002 -0.00002 3.13561 D74 0.00318 -0.00000 0.00000 -0.00011 -0.00011 0.00308 D75 0.00302 -0.00000 0.00000 -0.00005 -0.00005 0.00297 D76 -3.12943 -0.00000 0.00000 -0.00014 -0.00014 -3.12957 D77 -3.14061 0.00000 0.00000 0.00003 0.00003 -3.14058 D78 0.00144 0.00000 0.00000 0.00007 0.00007 0.00151 D79 0.00155 -0.00000 0.00000 -0.00006 -0.00006 0.00149 D80 -3.13959 -0.00000 0.00000 -0.00002 -0.00002 -3.13961 D81 -0.00117 0.00000 0.00000 0.00003 0.00003 -0.00114 D82 -3.14026 0.00000 0.00000 -0.00001 -0.00001 -3.14026 D83 3.13119 0.00000 0.00000 0.00012 0.00012 3.13131 D84 -0.00790 0.00000 0.00000 0.00008 0.00008 -0.00781 D85 0.00096 -0.00000 0.00000 -0.00069 -0.00069 0.00027 D86 -3.13984 -0.00001 0.00000 -0.00362 -0.00362 3.13973 D87 -3.14107 -0.00000 0.00000 0.00089 0.00089 -3.14018 D88 0.00132 -0.00000 0.00000 -0.00204 -0.00204 -0.00072 D89 -3.07610 -0.00002 0.00000 -0.02983 -0.02983 -3.10593 D90 0.06636 -0.00002 0.00000 -0.03005 -0.03005 0.03631 D91 0.06594 -0.00002 0.00000 -0.03148 -0.03148 0.03447 D92 -3.07478 -0.00002 0.00000 -0.03170 -0.03170 -3.10648 D93 -3.14141 -0.00000 0.00000 -0.00000 -0.00000 -3.14142 D94 0.00055 0.00000 0.00000 0.00003 0.00003 0.00058 D95 -0.00027 -0.00000 0.00000 -0.00005 -0.00005 -0.00032 D96 -3.14150 0.00000 0.00000 -0.00001 -0.00001 -3.14151 D97 3.14124 0.00000 0.00000 0.00002 0.00002 3.14126 D98 -0.00072 -0.00000 0.00000 -0.00001 -0.00001 -0.00074 D99 -0.00283 0.00000 0.00000 0.00005 0.00005 -0.00277 D100 3.13839 -0.00000 0.00000 0.00002 0.00002 3.13841 D101 -3.13841 -0.00000 0.00000 -0.00178 -0.00178 -3.14020 D102 0.00764 -0.00000 0.00000 -0.00374 -0.00374 0.00391 D103 0.00233 -0.00000 0.00000 -0.00156 -0.00156 0.00077 D104 -3.13480 -0.00000 0.00000 -0.00351 -0.00352 -3.13832 D105 3.13908 0.00000 0.00000 0.00151 0.00151 3.14059 D106 -0.00184 0.00000 0.00000 0.00076 0.00076 -0.00108 D107 -0.00168 0.00000 0.00000 0.00129 0.00129 -0.00039 D108 3.14059 -0.00000 0.00000 0.00054 0.00054 3.14114 D109 -0.00138 0.00000 0.00000 0.00083 0.00083 -0.00055 D110 -3.14075 -0.00000 0.00000 -0.00022 -0.00022 -3.14097 D111 3.13583 0.00000 0.00000 0.00275 0.00275 3.13858 D112 -0.00354 0.00000 0.00000 0.00170 0.00170 -0.00184 D113 0.00009 -0.00000 0.00000 -0.00029 -0.00029 -0.00021 D114 -3.14059 0.00000 0.00000 -0.00051 -0.00051 -3.14111 D115 3.14100 0.00000 0.00000 0.00046 0.00046 3.14146 D116 0.00032 0.00000 0.00000 0.00024 0.00024 0.00056 D117 -0.00026 -0.00000 0.00000 0.00020 0.00020 -0.00006 D118 3.14132 -0.00000 0.00000 -0.00018 -0.00018 3.14114 D119 3.13912 0.00000 0.00000 0.00125 0.00125 3.14036 D120 -0.00249 -0.00000 0.00000 0.00087 0.00087 -0.00162 D121 0.00090 0.00000 0.00000 -0.00046 -0.00046 0.00043 D122 -3.14068 0.00000 0.00000 -0.00009 -0.00009 -3.14077 D123 3.14158 -0.00000 0.00000 -0.00024 -0.00024 3.14134 D124 0.00001 0.00000 0.00000 0.00013 0.00013 0.00014 Item Value Threshold Converged? Maximum Force 0.000044 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.118092 0.001800 NO RMS Displacement 0.017907 0.001200 NO Predicted change in Energy=-3.294889D-06 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,15) 1.7622 -DE/DX = 0.0 ! ! R2 R(1,22) 1.7214 -DE/DX = 0.0 ! ! R3 R(2,16) 1.3647 -DE/DX = 0.0 ! ! R4 R(3,23) 1.3571 -DE/DX = 0.0 ! ! R5 R(4,10) 1.4192 -DE/DX = 0.0 ! ! R6 R(4,38) 0.9746 -DE/DX = 0.0 ! ! R7 R(5,7) 1.3613 -DE/DX = 0.0 ! ! R8 R(5,12) 1.4599 -DE/DX = 0.0 ! ! R9 R(5,21) 1.3451 -DE/DX = 0.0 ! ! R10 R(6,15) 1.2976 -DE/DX = 0.0 ! ! R11 R(6,18) 1.3833 -DE/DX = 0.0 ! ! R12 R(7,25) 1.3238 -DE/DX = 0.0 ! ! R13 R(8,21) 1.3264 -DE/DX = 0.0 ! ! R14 R(8,25) 1.3581 -DE/DX = 0.0 ! ! R15 R(9,31) 1.1571 -DE/DX = 0.0 ! ! R16 R(10,11) 1.5724 -DE/DX = 0.0 ! ! R17 R(10,12) 1.5539 -DE/DX = 0.0 ! ! R18 R(10,13) 1.5439 -DE/DX = 0.0 ! ! R19 R(11,14) 1.5391 -DE/DX = 0.0 ! ! R20 R(11,15) 1.5124 -DE/DX = 0.0 ! ! R21 R(11,32) 1.0912 -DE/DX = 0.0 ! ! R22 R(12,33) 1.0902 -DE/DX = 0.0 ! ! R23 R(12,34) 1.0876 -DE/DX = 0.0 ! ! R24 R(13,16) 1.3957 -DE/DX = 0.0 ! ! R25 R(13,17) 1.3991 -DE/DX = 0.0 ! ! R26 R(14,35) 1.0892 -DE/DX = 0.0 ! ! R27 R(14,36) 1.0914 -DE/DX = 0.0 ! ! R28 R(14,37) 1.0919 -DE/DX = 0.0 ! ! R29 R(16,19) 1.3851 -DE/DX = 0.0 ! ! R30 R(17,20) 1.3931 -DE/DX = 0.0 ! ! R31 R(17,39) 1.0812 -DE/DX = 0.0 ! ! R32 R(18,22) 1.3729 -DE/DX = 0.0 ! ! R33 R(18,24) 1.4741 -DE/DX = 0.0 ! ! R34 R(19,23) 1.3846 -DE/DX = 0.0 ! ! R35 R(19,40) 1.0817 -DE/DX = 0.0 ! ! R36 R(20,23) 1.3837 -DE/DX = 0.0 ! ! R37 R(20,41) 1.0822 -DE/DX = 0.0 ! ! R38 R(21,42) 1.0789 -DE/DX = 0.0 ! ! R39 R(22,43) 1.0781 -DE/DX = 0.0 ! ! R40 R(24,26) 1.4058 -DE/DX = 0.0 ! ! R41 R(24,27) 1.4048 -DE/DX = 0.0 ! ! R42 R(25,44) 1.0793 -DE/DX = 0.0 ! ! R43 R(26,28) 1.3855 -DE/DX = 0.0 ! ! R44 R(26,45) 1.0825 -DE/DX = 0.0 ! ! R45 R(27,29) 1.3872 -DE/DX = 0.0 ! ! R46 R(27,46) 1.0814 -DE/DX = 0.0 ! ! R47 R(28,30) 1.4046 -DE/DX = 0.0 ! ! R48 R(28,47) 1.0827 -DE/DX = 0.0 ! ! R49 R(29,30) 1.4028 -DE/DX = 0.0 ! ! R50 R(29,48) 1.0829 -DE/DX = 0.0 ! ! R51 R(30,31) 1.4279 -DE/DX = 0.0 ! ! A1 A(15,1,22) 89.334 -DE/DX = 0.0 ! ! A2 A(10,4,38) 108.2078 -DE/DX = 0.0 ! ! A3 A(7,5,12) 120.6476 -DE/DX = 0.0 ! ! A4 A(7,5,21) 109.1952 -DE/DX = 0.0 ! ! A5 A(12,5,21) 130.1567 -DE/DX = 0.0 ! ! A6 A(15,6,18) 112.6104 -DE/DX = 0.0 ! ! A7 A(5,7,25) 103.0234 -DE/DX = 0.0 ! ! A8 A(21,8,25) 103.0632 -DE/DX = 0.0 ! ! A9 A(4,10,11) 107.2111 -DE/DX = 0.0 ! ! A10 A(4,10,12) 108.9849 -DE/DX = 0.0 ! ! A11 A(4,10,13) 110.3037 -DE/DX = 0.0 ! ! A12 A(11,10,12) 110.1229 -DE/DX = 0.0 ! ! A13 A(11,10,13) 109.357 -DE/DX = 0.0 ! ! A14 A(12,10,13) 110.793 -DE/DX = 0.0 ! ! A15 A(10,11,14) 111.725 -DE/DX = 0.0 ! ! A16 A(10,11,15) 113.5982 -DE/DX = 0.0 ! ! A17 A(10,11,32) 106.1827 -DE/DX = 0.0 ! ! A18 A(14,11,15) 110.169 -DE/DX = 0.0 ! ! A19 A(14,11,32) 108.132 -DE/DX = 0.0 ! ! A20 A(15,11,32) 106.6864 -DE/DX = 0.0 ! ! A21 A(5,12,10) 112.3593 -DE/DX = 0.0 ! ! A22 A(5,12,33) 108.0696 -DE/DX = 0.0 ! ! A23 A(5,12,34) 107.2413 -DE/DX = 0.0 ! ! A24 A(10,12,33) 108.7101 -DE/DX = 0.0 ! ! A25 A(10,12,34) 111.4412 -DE/DX = 0.0 ! ! A26 A(33,12,34) 108.9144 -DE/DX = 0.0 ! ! A27 A(10,13,16) 123.2534 -DE/DX = 0.0 ! ! A28 A(10,13,17) 120.8561 -DE/DX = 0.0 ! ! A29 A(16,13,17) 115.8884 -DE/DX = 0.0 ! ! A30 A(11,14,35) 110.8476 -DE/DX = 0.0 ! ! A31 A(11,14,36) 110.7245 -DE/DX = 0.0 ! ! A32 A(11,14,37) 109.6435 -DE/DX = 0.0 ! ! A33 A(35,14,36) 108.814 -DE/DX = 0.0 ! ! A34 A(35,14,37) 108.5772 -DE/DX = 0.0 ! ! A35 A(36,14,37) 108.1642 -DE/DX = 0.0 ! ! A36 A(1,15,6) 113.2754 -DE/DX = 0.0 ! ! A37 A(1,15,11) 120.358 -DE/DX = 0.0 ! ! A38 A(6,15,11) 126.3289 -DE/DX = 0.0 ! ! A39 A(2,16,13) 119.4679 -DE/DX = 0.0 ! ! A40 A(2,16,19) 116.4625 -DE/DX = 0.0 ! ! A41 A(13,16,19) 124.0695 -DE/DX = 0.0 ! ! A42 A(13,17,20) 122.3886 -DE/DX = 0.0 ! ! A43 A(13,17,39) 118.3119 -DE/DX = 0.0 ! ! A44 A(20,17,39) 119.2974 -DE/DX = 0.0 ! ! A45 A(6,18,22) 114.3644 -DE/DX = 0.0 ! ! A46 A(6,18,24) 119.3416 -DE/DX = 0.0 ! ! A47 A(22,18,24) 126.2939 -DE/DX = 0.0 ! ! A48 A(16,19,23) 117.0425 -DE/DX = 0.0 ! ! A49 A(16,19,40) 121.058 -DE/DX = 0.0 ! ! A50 A(23,19,40) 121.8995 -DE/DX = 0.0 ! ! A51 A(17,20,23) 118.2428 -DE/DX = 0.0 ! ! A52 A(17,20,41) 121.3851 -DE/DX = 0.0 ! ! A53 A(23,20,41) 120.372 -DE/DX = 0.0 ! ! A54 A(5,21,8) 110.3398 -DE/DX = 0.0 ! ! A55 A(5,21,42) 123.0186 -DE/DX = 0.0 ! ! A56 A(8,21,42) 126.6409 -DE/DX = 0.0 ! ! A57 A(1,22,18) 110.4123 -DE/DX = 0.0 ! ! A58 A(1,22,43) 120.3904 -DE/DX = 0.0 ! ! A59 A(18,22,43) 129.1973 -DE/DX = 0.0 ! ! A60 A(3,23,19) 118.3425 -DE/DX = 0.0 ! ! A61 A(3,23,20) 119.2896 -DE/DX = 0.0 ! ! A62 A(19,23,20) 122.3679 -DE/DX = 0.0 ! ! A63 A(18,24,26) 121.5637 -DE/DX = 0.0 ! ! A64 A(18,24,27) 119.9918 -DE/DX = 0.0 ! ! A65 A(26,24,27) 118.4445 -DE/DX = 0.0 ! ! A66 A(7,25,8) 114.3773 -DE/DX = 0.0 ! ! A67 A(7,25,44) 121.8725 -DE/DX = 0.0 ! ! A68 A(8,25,44) 123.75 -DE/DX = 0.0 ! ! A69 A(24,26,28) 121.0407 -DE/DX = 0.0 ! ! A70 A(24,26,45) 120.4469 -DE/DX = 0.0 ! ! A71 A(28,26,45) 118.5122 -DE/DX = 0.0 ! ! A72 A(24,27,29) 121.0292 -DE/DX = 0.0 ! ! A73 A(24,27,46) 119.1201 -DE/DX = 0.0 ! ! A74 A(29,27,46) 119.8507 -DE/DX = 0.0 ! ! A75 A(26,28,30) 119.9078 -DE/DX = 0.0 ! ! A76 A(26,28,47) 120.1234 -DE/DX = 0.0 ! ! A77 A(30,28,47) 119.9688 -DE/DX = 0.0 ! ! A78 A(27,29,30) 119.9071 -DE/DX = 0.0 ! ! A79 A(27,29,48) 120.1576 -DE/DX = 0.0 ! ! A80 A(30,29,48) 119.9353 -DE/DX = 0.0 ! ! A81 A(28,30,29) 119.6707 -DE/DX = 0.0 ! ! A82 A(28,30,31) 120.1335 -DE/DX = 0.0 ! ! A83 A(29,30,31) 120.1958 -DE/DX = 0.0 ! ! A84 L(9,31,30,47,-1) 179.9865 -DE/DX = 0.0 ! ! A85 L(9,31,30,47,-2) 179.9864 -DE/DX = 0.0 ! ! D1 D(22,1,15,6) 0.543 -DE/DX = 0.0 ! ! D2 D(22,1,15,11) 178.4464 -DE/DX = 0.0 ! ! D3 D(15,1,22,18) -0.2948 -DE/DX = 0.0 ! ! D4 D(15,1,22,43) 179.815 -DE/DX = 0.0 ! ! D5 D(38,4,10,11) -159.133 -DE/DX = 0.0 ! ! D6 D(38,4,10,12) -39.9599 -DE/DX = 0.0 ! ! D7 D(38,4,10,13) 81.8816 -DE/DX = 0.0 ! ! D8 D(12,5,7,25) -179.9801 -DE/DX = 0.0 ! ! D9 D(21,5,7,25) -0.1998 -DE/DX = 0.0 ! ! D10 D(7,5,12,10) -57.6433 -DE/DX = 0.0 ! ! D11 D(7,5,12,33) 62.2943 -DE/DX = 0.0 ! ! D12 D(7,5,12,34) 179.5697 -DE/DX = 0.0 ! ! D13 D(21,5,12,10) 122.6282 -DE/DX = 0.0 ! ! D14 D(21,5,12,33) -117.4342 -DE/DX = 0.0 ! ! D15 D(21,5,12,34) -0.1588 -DE/DX = 0.0 ! ! D16 D(7,5,21,8) -0.0076 -DE/DX = 0.0 ! ! D17 D(7,5,21,42) -179.7209 -DE/DX = 0.0 ! ! D18 D(12,5,21,8) 179.745 -DE/DX = 0.0 ! ! D19 D(12,5,21,42) 0.0318 -DE/DX = 0.0 ! ! D20 D(18,6,15,1) -0.6322 -DE/DX = 0.0 ! ! D21 D(18,6,15,11) -178.3864 -DE/DX = 0.0 ! ! D22 D(15,6,18,22) 0.4054 -DE/DX = 0.0 ! ! D23 D(15,6,18,24) -179.6553 -DE/DX = 0.0 ! ! D24 D(5,7,25,8) 0.3492 -DE/DX = 0.0 ! ! D25 D(5,7,25,44) -179.8292 -DE/DX = 0.0 ! ! D26 D(25,8,21,5) 0.2063 -DE/DX = 0.0 ! ! D27 D(25,8,21,42) 179.9066 -DE/DX = 0.0 ! ! D28 D(21,8,25,7) -0.3558 -DE/DX = 0.0 ! ! D29 D(21,8,25,44) 179.8264 -DE/DX = 0.0 ! ! D30 D(4,10,11,14) -52.8214 -DE/DX = 0.0 ! ! D31 D(4,10,11,15) 72.565 -DE/DX = 0.0 ! ! D32 D(4,10,11,32) -170.4963 -DE/DX = 0.0 ! ! D33 D(12,10,11,14) -171.2595 -DE/DX = 0.0 ! ! D34 D(12,10,11,15) -45.873 -DE/DX = 0.0 ! ! D35 D(12,10,11,32) 71.0656 -DE/DX = 0.0 ! ! D36 D(13,10,11,14) 66.7726 -DE/DX = 0.0 ! ! D37 D(13,10,11,15) -167.8409 -DE/DX = 0.0 ! ! D38 D(13,10,11,32) -50.9023 -DE/DX = 0.0 ! ! D39 D(4,10,12,5) 65.3756 -DE/DX = 0.0 ! ! D40 D(4,10,12,33) -54.1895 -DE/DX = 0.0 ! ! D41 D(4,10,12,34) -174.2355 -DE/DX = 0.0 ! ! D42 D(11,10,12,5) -177.2817 -DE/DX = 0.0 ! ! D43 D(11,10,12,33) 63.1532 -DE/DX = 0.0 ! ! D44 D(11,10,12,34) -56.8929 -DE/DX = 0.0 ! ! D45 D(13,10,12,5) -56.1688 -DE/DX = 0.0 ! ! D46 D(13,10,12,33) -175.7339 -DE/DX = 0.0 ! ! D47 D(13,10,12,34) 64.22 -DE/DX = 0.0 ! ! D48 D(4,10,13,16) -177.877 -DE/DX = 0.0 ! ! D49 D(4,10,13,17) 2.6746 -DE/DX = 0.0 ! ! D50 D(11,10,13,16) 64.453 -DE/DX = 0.0 ! ! D51 D(11,10,13,17) -114.9954 -DE/DX = 0.0 ! ! D52 D(12,10,13,16) -57.1112 -DE/DX = 0.0 ! ! D53 D(12,10,13,17) 123.4404 -DE/DX = 0.0 ! ! D54 D(10,11,14,35) 64.691 -DE/DX = 0.0 ! ! D55 D(10,11,14,36) -56.1762 -DE/DX = 0.0 ! ! D56 D(10,11,14,37) -175.4482 -DE/DX = 0.0 ! ! D57 D(15,11,14,35) -62.5694 -DE/DX = 0.0 ! ! D58 D(15,11,14,36) 176.5635 -DE/DX = 0.0 ! ! D59 D(15,11,14,37) 57.2915 -DE/DX = 0.0 ! ! D60 D(32,11,14,35) -178.811 -DE/DX = 0.0 ! ! D61 D(32,11,14,36) 60.3219 -DE/DX = 0.0 ! ! D62 D(32,11,14,37) -58.9501 -DE/DX = 0.0 ! ! D63 D(10,11,15,1) 110.0727 -DE/DX = 0.0 ! ! D64 D(10,11,15,6) -72.3182 -DE/DX = 0.0 ! ! D65 D(14,11,15,1) -123.715 -DE/DX = 0.0 ! ! D66 D(14,11,15,6) 53.8942 -DE/DX = 0.0 ! ! D67 D(32,11,15,1) -6.5718 -DE/DX = 0.0 ! ! D68 D(32,11,15,6) 171.0374 -DE/DX = 0.0 ! ! D69 D(10,13,16,2) 0.3717 -DE/DX = 0.0 ! ! D70 D(10,13,16,19) -179.6563 -DE/DX = 0.0 ! ! D71 D(17,13,16,2) 179.8454 -DE/DX = 0.0 ! ! D72 D(17,13,16,19) -0.1826 -DE/DX = 0.0 ! ! D73 D(10,13,17,20) 179.6574 -DE/DX = 0.0 ! ! D74 D(10,13,17,39) 0.1763 -DE/DX = 0.0 ! ! D75 D(16,13,17,20) 0.1702 -DE/DX = 0.0 ! ! D76 D(16,13,17,39) -179.311 -DE/DX = 0.0 ! ! D77 D(2,16,19,23) -179.9418 -DE/DX = 0.0 ! ! D78 D(2,16,19,40) 0.0865 -DE/DX = 0.0 ! ! D79 D(13,16,19,23) 0.0854 -DE/DX = 0.0 ! ! D80 D(13,16,19,40) -179.8863 -DE/DX = 0.0 ! ! D81 D(13,17,20,23) -0.0655 -DE/DX = 0.0 ! ! D82 D(13,17,20,41) -179.9239 -DE/DX = 0.0 ! ! D83 D(39,17,20,23) 179.4107 -DE/DX = 0.0 ! ! D84 D(39,17,20,41) -0.4477 -DE/DX = 0.0 ! ! D85 D(6,18,22,1) 0.0154 -DE/DX = 0.0 ! ! D86 D(6,18,22,43) 179.8931 -DE/DX = 0.0 ! ! D87 D(24,18,22,1) -179.919 -DE/DX = 0.0 ! ! D88 D(24,18,22,43) -0.0412 -DE/DX = 0.0 ! ! D89 D(6,18,24,26) -177.9566 -DE/DX = 0.0 ! ! D90 D(6,18,24,27) 2.0802 -DE/DX = 0.0 ! ! D91 D(22,18,24,26) 1.9748 -DE/DX = 0.0 ! ! D92 D(22,18,24,27) -177.9884 -DE/DX = 0.0 ! ! D93 D(16,19,23,3) -179.9898 -DE/DX = 0.0 ! ! D94 D(16,19,23,20) 0.0334 -DE/DX = 0.0 ! ! D95 D(40,19,23,3) -0.0184 -DE/DX = 0.0 ! ! D96 D(40,19,23,20) -179.9952 -DE/DX = 0.0 ! ! D97 D(17,20,23,3) 179.9812 -DE/DX = 0.0 ! ! D98 D(17,20,23,19) -0.0422 -DE/DX = 0.0 ! ! D99 D(41,20,23,3) -0.1589 -DE/DX = 0.0 ! ! D100 D(41,20,23,19) 179.8177 -DE/DX = 0.0 ! ! D101 D(18,24,26,28) -179.9199 -DE/DX = 0.0 ! ! D102 D(18,24,26,45) 0.2238 -DE/DX = 0.0 ! ! D103 D(27,24,26,28) 0.0439 -DE/DX = 0.0 ! ! D104 D(27,24,26,45) -179.8124 -DE/DX = 0.0 ! ! D105 D(18,24,27,29) 179.9423 -DE/DX = 0.0 ! ! D106 D(18,24,27,46) -0.0618 -DE/DX = 0.0 ! ! D107 D(26,24,27,29) -0.0221 -DE/DX = 0.0 ! ! D108 D(26,24,27,46) 179.9738 -DE/DX = 0.0 ! ! D109 D(24,26,28,30) -0.0314 -DE/DX = 0.0 ! ! D110 D(24,26,28,47) -179.9643 -DE/DX = 0.0 ! ! D111 D(45,26,28,30) 179.8276 -DE/DX = 0.0 ! ! D112 D(45,26,28,47) -0.1053 -DE/DX = 0.0 ! ! D113 D(24,27,29,30) -0.0118 -DE/DX = 0.0 ! ! D114 D(24,27,29,48) -179.9722 -DE/DX = 0.0 ! ! D115 D(46,27,29,30) 179.9923 -DE/DX = 0.0 ! ! D116 D(46,27,29,48) 0.0319 -DE/DX = 0.0 ! ! D117 D(26,28,30,29) -0.0033 -DE/DX = 0.0 ! ! D118 D(26,28,30,31) 179.9741 -DE/DX = 0.0 ! ! D119 D(47,28,30,29) 179.9297 -DE/DX = 0.0 ! ! D120 D(47,28,30,31) -0.093 -DE/DX = 0.0 ! ! D121 D(27,29,30,28) 0.0247 -DE/DX = 0.0 ! ! D122 D(27,29,30,31) -179.9526 -DE/DX = 0.0 ! ! D123 D(48,29,30,28) 179.9853 -DE/DX = 0.0 ! ! D124 D(48,29,30,31) 0.0079 -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 0.346357D+01 0.880352D+01 0.293654D+02 x -0.212853D+01 -0.541018D+01 -0.180464D+02 y -0.147926D+01 -0.375989D+01 -0.125417D+02 z 0.229728D+01 0.583910D+01 0.194772D+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 0.437701D+03 0.648606D+02 0.721671D+02 aniso 0.263455D+03 0.390400D+02 0.434379D+02 xx 0.565299D+03 0.837686D+02 0.932051D+02 yx 0.481338D+02 0.713269D+01 0.793619D+01 yy 0.315718D+03 0.467846D+02 0.520549D+02 zx -0.470541D+02 -0.697269D+01 -0.775817D+01 zy -0.548549D+02 -0.812866D+01 -0.904435D+01 zz 0.432086D+03 0.640285D+02 0.712413D+02 ---------------------------------------------------------------------- Dipole orientation: 16 4.56930324 -1.03998994 3.70535966 9 -2.85451363 0.54307170 7.27811198 9 -11.57754486 -1.04076412 7.42135219 8 -2.95205274 -0.27478841 -0.80927080 7 -2.92353158 4.71211839 1.69627425 7 2.83396281 -1.99342574 -0.72593137 7 -3.96696897 4.94574888 -0.64337323 7 -5.28201194 8.11465865 1.88124942 7 10.58273407 -2.36121670 -12.88426145 6 -2.44618491 0.00484058 1.80953026 6 -0.56358953 -2.16186201 2.57786140 6 -1.20918856 2.62788629 2.26957757 6 -4.90931698 -0.26250352 3.35009514 6 -1.54980692 -4.77851824 1.77772876 6 2.09339025 -1.76929032 1.60079746 6 -5.01216604 0.00475639 5.97194037 6 -7.20159569 -0.81979697 2.15590937 6 5.39971376 -1.58041311 -1.00799707 6 -7.20088644 -0.24105789 7.38643642 6 -9.45674472 -1.08741093 3.48730524 6 -3.73376677 6.62038984 3.16707421 6 6.64569246 -1.03611390 1.20143912 6 -9.40321218 -0.78942443 6.08461095 6 6.53874222 -1.74925742 -3.54422223 6 -5.36937996 7.00650366 -0.43210595 6 9.15695771 -1.49149656 -3.91209782 6 4.99960845 -2.17508257 -5.66469139 6 10.20564189 -1.64670257 -6.30621522 6 6.02819908 -2.33545285 -8.07054768 6 8.64399410 -2.07090200 -8.40997362 6 9.71484746 -2.23184060 -10.88151745 1 -0.44948376 -2.12128390 4.63629056 1 0.44122946 2.80421675 1.04916231 1 -0.61748608 2.84623498 4.22563790 1 -1.66160425 -4.92370142 -0.27241836 1 -3.42079821 -5.12760109 2.57216151 1 -0.27281235 -6.24330359 2.47163301 1 -3.56321684 1.33876207 -1.45336451 1 -7.20322431 -1.06408741 0.12736352 1 -7.17497206 -0.01113303 9.41748239 1 -11.21232383 -1.52115305 2.53211611 1 -3.15750871 6.84773394 5.10952791 1 8.62153456 -0.63954204 1.50080672 1 -6.47378106 7.72228362 -1.99026503 1 10.40060086 -1.17369816 -2.31917029 1 2.98275286 -2.37826100 -5.40523603 1 12.22621362 -1.44550593 -6.55724517 1 4.81676357 -2.66269728 -9.68691593 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.346357D+01 0.880352D+01 0.293654D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.346357D+01 0.880352D+01 0.293654D+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 0.437701D+03 0.648606D+02 0.721671D+02 aniso 0.263455D+03 0.390400D+02 0.434379D+02 xx 0.462969D+03 0.686049D+02 0.763333D+02 yx -0.286304D+01 -0.424258D+00 -0.472051D+00 yy 0.294259D+03 0.436047D+02 0.485168D+02 zx -0.685544D+02 -0.101587D+02 -0.113031D+02 zy 0.289624D+02 0.429178D+01 0.477525D+01 zz 0.555875D+03 0.823721D+02 0.916513D+02 ---------------------------------------------------------------------- 1\1\GINC-JACOL-X399-AORUS-GAMING-7\Freq\RB3LYP\6-311++G(d,p)\C22H17F2N 5O1S1\JACOL\22-Jun-2023\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check Ge nChk RB3LYP/6-311++G(d,p) Freq\\gaussian input\\0,1\S,0.7507833045,-1. 7089793304,2.5514459327\F,-3.579776444,-1.1506671855,1.748960285\F,-7. 0619971329,-1.2008375307,-1.39548816\O,-0.9213248837,0.2999467574,-1.3 061676403\N,-2.1409052303,2.0808472614,0.7095932604\N,1.5616854558,-1. 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