Entering Gaussian System, Link 0=g16 Input=Ravuconazole_Conformer3D_COMPOUND_CID_467825_B3LYP_6311Gdp_opt_chlorobenzene.com Output=Ravuconazole_Conformer3D_COMPOUND_CID_467825_B3LYP_6311Gdp_opt_chlorobenzene.log Initial command: /opt/g16/l1.exe "/tmp/Gau-115193.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= 115195. 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 21-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=chlorobenzene ) ---------------------------------------------------------------------- 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=14,74=-5/1,2,3; 4//1; 5/5=2,38=5,53=14/2; 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=14,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=14/2; 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 : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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 = 0.01879 SCF Done: E(RB3LYP) = -1795.82131724 A.U. after 16 cycles NFock= 16 Conv=0.52D-08 -V/T= 2.0034 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.89906 -24.71363 -24.70865 -19.13536 -14.42311 Alpha occ. eigenvalues -- -14.36239 -14.32958 -14.32650 -14.32627 -10.28648 Alpha occ. eigenvalues -- -10.28249 -10.27430 -10.25811 -10.25668 -10.24000 Alpha occ. eigenvalues -- -10.23972 -10.23145 -10.22867 -10.22692 -10.21994 Alpha occ. eigenvalues -- -10.21578 -10.21318 -10.20955 -10.20677 -10.20573 Alpha occ. eigenvalues -- -10.20404 -10.20216 -10.19954 -10.19714 -10.19499 Alpha occ. eigenvalues -- -10.16982 -7.98523 -5.94782 -5.94421 -5.94161 Alpha occ. eigenvalues -- -1.25041 -1.24851 -1.10588 -1.05087 -0.98781 Alpha occ. eigenvalues -- -0.92973 -0.92883 -0.89455 -0.89044 -0.86768 Alpha occ. eigenvalues -- -0.83657 -0.81794 -0.81098 -0.78602 -0.77969 Alpha occ. eigenvalues -- -0.77627 -0.75887 -0.74056 -0.68619 -0.66989 Alpha occ. eigenvalues -- -0.65436 -0.65157 -0.65146 -0.63973 -0.62188 Alpha occ. eigenvalues -- -0.61584 -0.60158 -0.58396 -0.57256 -0.56086 Alpha occ. eigenvalues -- -0.55520 -0.54902 -0.53736 -0.52925 -0.51411 Alpha occ. eigenvalues -- -0.51141 -0.50083 -0.49303 -0.48910 -0.48586 Alpha occ. eigenvalues -- -0.47861 -0.47159 -0.46602 -0.46190 -0.45487 Alpha occ. eigenvalues -- -0.45264 -0.44925 -0.44659 -0.44318 -0.43847 Alpha occ. eigenvalues -- -0.42701 -0.41681 -0.41430 -0.40898 -0.40225 Alpha occ. eigenvalues -- -0.39388 -0.38869 -0.38502 -0.38241 -0.37927 Alpha occ. eigenvalues -- -0.37797 -0.37493 -0.37203 -0.36569 -0.36194 Alpha occ. eigenvalues -- -0.35060 -0.34179 -0.31901 -0.30940 -0.30799 Alpha occ. eigenvalues -- -0.30598 -0.29668 -0.29042 -0.28704 -0.28283 Alpha occ. eigenvalues -- -0.27983 -0.26763 -0.24181 Alpha virt. eigenvalues -- -0.07969 -0.04867 -0.03872 -0.03304 -0.02703 Alpha virt. eigenvalues -- -0.02531 -0.01325 -0.01091 -0.00109 0.00174 Alpha virt. eigenvalues -- 0.00625 0.00712 0.01192 0.01378 0.01443 Alpha virt. eigenvalues -- 0.01659 0.02128 0.02351 0.02454 0.02521 Alpha virt. eigenvalues -- 0.03113 0.03248 0.03898 0.04358 0.04467 Alpha virt. eigenvalues -- 0.04736 0.04936 0.05038 0.05283 0.05957 Alpha virt. eigenvalues -- 0.06304 0.06639 0.06671 0.07315 0.07420 Alpha virt. eigenvalues -- 0.07650 0.07791 0.08057 0.08549 0.08786 Alpha virt. eigenvalues -- 0.09053 0.09202 0.09413 0.09769 0.10314 Alpha virt. eigenvalues -- 0.10417 0.10444 0.10733 0.11056 0.11209 Alpha virt. eigenvalues -- 0.11362 0.11673 0.11754 0.11918 0.12128 Alpha virt. eigenvalues -- 0.12396 0.12466 0.12552 0.12672 0.12832 Alpha virt. eigenvalues -- 0.12903 0.13154 0.13271 0.13492 0.13790 Alpha virt. eigenvalues -- 0.13803 0.14020 0.14298 0.14372 0.14565 Alpha virt. eigenvalues -- 0.14861 0.15094 0.15291 0.15565 0.15832 Alpha virt. eigenvalues -- 0.16014 0.16146 0.16331 0.16574 0.16685 Alpha virt. eigenvalues -- 0.16816 0.17167 0.17378 0.17565 0.17645 Alpha virt. eigenvalues -- 0.17872 0.18116 0.18330 0.18602 0.18974 Alpha virt. eigenvalues -- 0.19140 0.19279 0.19473 0.19713 0.19744 Alpha virt. eigenvalues -- 0.20392 0.20506 0.20778 0.20945 0.21302 Alpha virt. eigenvalues -- 0.21498 0.21536 0.22213 0.22437 0.22571 Alpha virt. eigenvalues -- 0.22805 0.22831 0.23138 0.23315 0.23683 Alpha virt. eigenvalues -- 0.23927 0.24085 0.24124 0.24403 0.24554 Alpha virt. eigenvalues -- 0.24757 0.25227 0.25525 0.25700 0.25764 Alpha virt. eigenvalues -- 0.26011 0.26268 0.26389 0.26397 0.26717 Alpha virt. eigenvalues -- 0.27067 0.27193 0.27558 0.27700 0.28008 Alpha virt. eigenvalues -- 0.28036 0.28163 0.28413 0.28772 0.29055 Alpha virt. eigenvalues -- 0.29222 0.29589 0.29644 0.29889 0.30394 Alpha virt. eigenvalues -- 0.30595 0.30876 0.31021 0.31199 0.31301 Alpha virt. eigenvalues -- 0.31771 0.32165 0.32561 0.32714 0.33093 Alpha virt. eigenvalues -- 0.33208 0.33500 0.33724 0.34280 0.34460 Alpha virt. eigenvalues -- 0.34694 0.34907 0.35234 0.35847 0.35870 Alpha virt. eigenvalues -- 0.36222 0.36555 0.36662 0.36836 0.37630 Alpha virt. eigenvalues -- 0.38156 0.38194 0.38625 0.38986 0.39335 Alpha virt. eigenvalues -- 0.39957 0.40162 0.40506 0.40913 0.41202 Alpha virt. eigenvalues -- 0.41553 0.41683 0.41865 0.42581 0.43178 Alpha virt. eigenvalues -- 0.43505 0.43938 0.44017 0.44251 0.44921 Alpha virt. eigenvalues -- 0.45025 0.45719 0.46727 0.46766 0.47324 Alpha virt. eigenvalues -- 0.47548 0.48051 0.48301 0.49389 0.49955 Alpha virt. eigenvalues -- 0.50610 0.50917 0.51417 0.52724 0.53872 Alpha virt. eigenvalues -- 0.54158 0.54309 0.55255 0.55726 0.55927 Alpha virt. eigenvalues -- 0.56670 0.57012 0.57499 0.58118 0.58370 Alpha virt. eigenvalues -- 0.58654 0.59042 0.59532 0.59887 0.60093 Alpha virt. eigenvalues -- 0.60374 0.60789 0.61731 0.62049 0.62564 Alpha virt. eigenvalues -- 0.63024 0.63294 0.63561 0.63871 0.64175 Alpha virt. eigenvalues -- 0.64386 0.64718 0.65456 0.65652 0.65837 Alpha virt. eigenvalues -- 0.66594 0.67170 0.67826 0.68244 0.68840 Alpha virt. eigenvalues -- 0.69110 0.69285 0.69862 0.70311 0.70394 Alpha virt. eigenvalues -- 0.70809 0.71395 0.71948 0.72339 0.72563 Alpha virt. eigenvalues -- 0.72875 0.73261 0.74020 0.74311 0.74965 Alpha virt. eigenvalues -- 0.75647 0.75928 0.76493 0.76750 0.76927 Alpha virt. eigenvalues -- 0.77255 0.77490 0.78134 0.78526 0.78773 Alpha virt. eigenvalues -- 0.79543 0.80143 0.80469 0.80713 0.81506 Alpha virt. eigenvalues -- 0.82262 0.82373 0.83027 0.83508 0.84433 Alpha virt. eigenvalues -- 0.84598 0.86156 0.86359 0.87250 0.87647 Alpha virt. eigenvalues -- 0.87839 0.88369 0.88675 0.89156 0.89646 Alpha virt. eigenvalues -- 0.89770 0.90029 0.90185 0.90779 0.91320 Alpha virt. eigenvalues -- 0.92023 0.92127 0.92659 0.93235 0.93843 Alpha virt. eigenvalues -- 0.94169 0.94627 0.94948 0.95434 0.95594 Alpha virt. eigenvalues -- 0.96515 0.96948 0.97548 0.97823 0.97923 Alpha virt. eigenvalues -- 0.98746 0.99202 0.99446 1.00527 1.01099 Alpha virt. eigenvalues -- 1.01442 1.01551 1.02485 1.03153 1.03434 Alpha virt. eigenvalues -- 1.03938 1.04786 1.05324 1.05898 1.05970 Alpha virt. eigenvalues -- 1.06275 1.06673 1.07056 1.08073 1.08772 Alpha virt. eigenvalues -- 1.09245 1.10380 1.10641 1.11723 1.12721 Alpha virt. eigenvalues -- 1.13207 1.14004 1.14640 1.15886 1.16333 Alpha virt. eigenvalues -- 1.17611 1.17961 1.18421 1.19334 1.20789 Alpha virt. eigenvalues -- 1.21568 1.23572 1.23957 1.25347 1.27300 Alpha virt. eigenvalues -- 1.27495 1.28158 1.29447 1.29557 1.30358 Alpha virt. eigenvalues -- 1.30663 1.31794 1.32527 1.33591 1.34754 Alpha virt. eigenvalues -- 1.35272 1.36655 1.37569 1.37849 1.39133 Alpha virt. eigenvalues -- 1.39798 1.41616 1.43090 1.44018 1.44164 Alpha virt. eigenvalues -- 1.44948 1.45710 1.46726 1.47570 1.48642 Alpha virt. eigenvalues -- 1.49307 1.49680 1.50275 1.50489 1.50885 Alpha virt. eigenvalues -- 1.51503 1.51978 1.52068 1.52491 1.53031 Alpha virt. eigenvalues -- 1.54022 1.54934 1.55122 1.55434 1.55943 Alpha virt. eigenvalues -- 1.56702 1.57462 1.58177 1.59220 1.59619 Alpha virt. eigenvalues -- 1.60041 1.60609 1.61021 1.61490 1.61786 Alpha virt. eigenvalues -- 1.62722 1.63539 1.64820 1.65334 1.66691 Alpha virt. eigenvalues -- 1.67138 1.67860 1.68018 1.68293 1.68753 Alpha virt. eigenvalues -- 1.69509 1.69817 1.70949 1.71899 1.72353 Alpha virt. eigenvalues -- 1.73179 1.73836 1.74130 1.74590 1.75142 Alpha virt. eigenvalues -- 1.75535 1.76052 1.76260 1.77585 1.78370 Alpha virt. eigenvalues -- 1.78788 1.79394 1.80074 1.81365 1.82152 Alpha virt. eigenvalues -- 1.82964 1.83630 1.84680 1.86061 1.87799 Alpha virt. eigenvalues -- 1.88163 1.89063 1.89160 1.90291 1.90636 Alpha virt. eigenvalues -- 1.91354 1.92175 1.92959 1.93440 1.94117 Alpha virt. eigenvalues -- 1.95059 1.95434 1.95795 1.96103 1.97005 Alpha virt. eigenvalues -- 1.97247 1.98085 1.98676 1.99215 1.99383 Alpha virt. eigenvalues -- 2.00024 2.01163 2.01544 2.03013 2.04897 Alpha virt. eigenvalues -- 2.05128 2.06197 2.06985 2.07785 2.08208 Alpha virt. eigenvalues -- 2.08990 2.09214 2.09748 2.10394 2.11519 Alpha virt. eigenvalues -- 2.12033 2.12575 2.13807 2.14220 2.15440 Alpha virt. eigenvalues -- 2.16416 2.17168 2.19481 2.20872 2.21144 Alpha virt. eigenvalues -- 2.22516 2.23881 2.24934 2.27171 2.28006 Alpha virt. eigenvalues -- 2.28726 2.30954 2.31639 2.32161 2.33659 Alpha virt. eigenvalues -- 2.34298 2.35196 2.35362 2.36298 2.38182 Alpha virt. eigenvalues -- 2.39805 2.41202 2.43411 2.43476 2.44597 Alpha virt. eigenvalues -- 2.44894 2.45782 2.46198 2.46922 2.47319 Alpha virt. eigenvalues -- 2.49379 2.51751 2.52840 2.54913 2.55782 Alpha virt. eigenvalues -- 2.58186 2.59329 2.60015 2.60314 2.61014 Alpha virt. eigenvalues -- 2.62189 2.62683 2.63087 2.63602 2.64084 Alpha virt. eigenvalues -- 2.65628 2.66244 2.66991 2.68629 2.69273 Alpha virt. eigenvalues -- 2.69962 2.71024 2.71123 2.71413 2.72269 Alpha virt. eigenvalues -- 2.72665 2.73724 2.74305 2.75208 2.75846 Alpha virt. eigenvalues -- 2.76376 2.76767 2.77809 2.79011 2.79226 Alpha virt. eigenvalues -- 2.79867 2.80541 2.81050 2.81860 2.82327 Alpha virt. eigenvalues -- 2.82673 2.84290 2.84703 2.85134 2.86193 Alpha virt. eigenvalues -- 2.86440 2.87224 2.88787 2.89675 2.90544 Alpha virt. eigenvalues -- 2.91236 2.91532 2.92557 2.93492 2.95328 Alpha virt. eigenvalues -- 2.95602 2.96141 2.97745 2.98034 2.98414 Alpha virt. eigenvalues -- 2.98891 3.01433 3.02788 3.03778 3.05560 Alpha virt. eigenvalues -- 3.06346 3.07799 3.08294 3.09098 3.10277 Alpha virt. eigenvalues -- 3.11571 3.13025 3.14137 3.14347 3.14963 Alpha virt. eigenvalues -- 3.17083 3.18828 3.19810 3.20318 3.20594 Alpha virt. eigenvalues -- 3.22610 3.25504 3.26103 3.27574 3.29735 Alpha virt. eigenvalues -- 3.33283 3.35444 3.37331 3.39190 3.42962 Alpha virt. eigenvalues -- 3.43347 3.47333 3.50068 3.52051 3.53702 Alpha virt. eigenvalues -- 3.54801 3.56142 3.57454 3.57877 3.61281 Alpha virt. eigenvalues -- 3.63452 3.67341 3.68776 3.71010 3.74330 Alpha virt. eigenvalues -- 3.77169 3.77975 3.78840 3.81638 3.82134 Alpha virt. eigenvalues -- 3.83127 3.84355 3.84831 3.89098 3.90920 Alpha virt. eigenvalues -- 3.91987 3.92634 3.93856 3.95002 3.97087 Alpha virt. eigenvalues -- 3.97507 3.99019 4.00526 4.01491 4.03341 Alpha virt. eigenvalues -- 4.05153 4.06289 4.07815 4.10253 4.11378 Alpha virt. eigenvalues -- 4.12575 4.15476 4.16468 4.19187 4.20536 Alpha virt. eigenvalues -- 4.24209 4.27919 4.33422 4.46825 4.47812 Alpha virt. eigenvalues -- 4.58911 4.61116 4.66455 4.80514 4.81518 Alpha virt. eigenvalues -- 4.82644 4.86014 4.87468 5.07919 5.09584 Alpha virt. eigenvalues -- 5.24073 5.42568 5.50099 5.72181 6.32058 Alpha virt. eigenvalues -- 6.39182 6.43040 6.51795 6.70988 6.79886 Alpha virt. eigenvalues -- 8.06417 17.31347 17.51458 17.54531 23.55578 Alpha virt. eigenvalues -- 23.58740 23.75762 23.77318 23.85768 23.86973 Alpha virt. eigenvalues -- 23.88926 23.89958 23.92496 23.93170 23.94080 Alpha virt. eigenvalues -- 23.94219 23.97383 24.00788 24.01163 24.05911 Alpha virt. eigenvalues -- 24.08441 24.08529 24.09597 24.16272 24.16836 Alpha virt. eigenvalues -- 24.45160 35.48066 35.52711 35.66297 35.67975 Alpha virt. eigenvalues -- 35.88497 50.00737 66.78709 66.82718 189.25337 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 19.866629 -0.006303 0.000017 0.003656 -0.061370 0.477231 2 F -0.006303 8.991535 -0.000821 0.000194 0.012475 -0.000269 3 F 0.000017 -0.000821 9.161423 -0.000001 -0.000014 0.000000 4 O 0.003656 0.000194 -0.000001 7.860559 0.032654 0.011892 5 N -0.061370 0.012475 -0.000014 0.032654 7.914852 -0.018983 6 N 0.477231 -0.000269 0.000000 0.011892 -0.018983 7.079945 7 N -0.013529 -0.004024 -0.000067 0.069738 0.208821 -0.002867 8 N 0.000006 0.000149 0.000034 -0.000488 0.041469 -0.000497 9 N 0.000025 -0.000000 0.000000 -0.000000 -0.000000 -0.000006 10 C -0.586924 -0.075606 0.002474 0.626780 -0.738537 -0.217726 11 C 0.283607 -0.054760 0.001450 -0.081729 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-0.008792 0.002740 28 C 0.634703 0.001991 0.001802 -0.000034 0.001504 -0.000226 29 C -0.336416 -0.010446 -0.011689 -0.000695 -0.016483 0.001355 30 C -11.671419 -0.002013 0.000468 0.000423 -0.000171 -0.000162 31 C 23.323819 -0.000314 -0.000329 0.000103 -0.000695 -0.000046 32 H -0.000314 0.756813 -0.011986 -0.013884 0.009670 -0.034567 33 H -0.000329 -0.011986 0.645498 -0.055223 -0.000655 0.004732 34 H 0.000103 -0.013884 -0.055223 0.583875 -0.000294 -0.000808 35 H -0.000695 0.009670 -0.000655 -0.000294 0.487859 -0.033597 36 H -0.000046 -0.034567 0.004732 -0.000808 -0.033597 0.595554 37 H 0.000302 -0.010613 -0.001978 0.000519 -0.027521 -0.042100 38 H 0.000124 -0.009902 -0.002147 0.006523 0.003512 -0.002807 39 H 0.000001 -0.000588 0.003245 -0.003504 -0.004975 0.001729 40 H 0.000000 -0.002803 0.000001 -0.000725 -0.000078 -0.000866 41 H 0.000000 0.002011 -0.000448 0.001047 0.000565 -0.003659 42 H -0.000003 0.002253 -0.001747 -0.020430 0.000044 -0.000398 43 H 0.000117 0.000006 -0.003811 0.003829 -0.000283 0.000123 44 H 0.000001 -0.000157 -0.000348 0.000399 -0.000017 0.000046 45 H 0.042881 0.000299 -0.000643 -0.000501 0.000187 -0.000055 46 H 0.066939 -0.001367 -0.008209 -0.000026 -0.006081 -0.000724 47 H -0.118188 0.000012 0.000010 0.000016 -0.000041 0.000003 48 H -0.128089 0.000085 0.000137 -0.000017 0.000564 0.000061 37 38 39 40 41 42 1 S 0.017340 -0.002740 -0.000465 0.001165 -0.000153 0.004651 2 F -0.000911 -0.000527 0.000894 -0.014498 0.000556 0.000651 3 F -0.000001 -0.000095 0.001049 -0.017907 -0.023391 -0.000099 4 O -0.001639 0.189453 0.017150 -0.000115 0.000122 0.000086 5 N -0.001472 -0.035215 0.003641 -0.001310 -0.002957 -0.119592 6 N -0.005185 -0.012839 0.002791 -0.000139 -0.000076 0.000263 7 N -0.002667 0.015695 -0.017552 -0.001880 -0.000636 0.000466 8 N 0.000018 0.005462 -0.000777 0.000290 0.000216 -0.059355 9 N -0.000001 0.000000 -0.000000 -0.000000 -0.000000 0.000000 10 C -0.174209 0.167203 -0.063978 0.022833 0.049209 -0.021004 11 C 0.021996 -0.098163 0.056688 0.001105 0.008973 0.006663 12 C 0.022523 -0.148532 0.002270 0.007520 0.026041 0.054807 13 C -0.034219 0.130387 -0.089352 0.057196 -0.004293 -0.027258 14 C 0.424817 0.025660 0.002833 0.005754 -0.000195 -0.000775 15 C 0.117509 0.036411 0.023833 -0.008448 0.005499 -0.000594 16 C -0.002280 0.012941 0.063537 -0.290836 -0.024917 0.017620 17 C -0.025102 0.026189 0.348033 0.046946 -0.007574 -0.005903 18 C -0.014933 -0.052646 0.005692 -0.000748 -0.000274 0.004636 19 C 0.017453 -0.025856 0.101982 0.775434 -0.073558 0.009394 20 C 0.001996 0.020725 -0.169417 -0.042415 0.567627 0.000076 21 C 0.000646 -0.002187 0.008624 -0.001446 -0.000136 0.446019 22 C -0.013287 0.010519 -0.000968 -0.000330 0.000074 -0.001596 23 C -0.006629 0.014884 0.019961 -0.289920 -0.231264 0.005092 24 C -0.005044 -0.008330 -0.000730 -0.000020 -0.000002 -0.000131 25 C -0.000162 -0.010376 0.001875 -0.000029 -0.002132 0.027331 26 C -0.002594 -0.002057 0.000073 -0.000021 -0.000007 0.000123 27 C 0.012754 0.001126 0.000859 0.000048 0.000013 -0.000080 28 C -0.000750 -0.000225 -0.000031 -0.000001 -0.000001 -0.000006 29 C 0.005210 0.000577 0.000863 0.000009 0.000000 -0.000040 30 C 0.001246 0.001161 -0.000009 0.000000 0.000002 -0.000023 31 C 0.000302 0.000124 0.000001 0.000000 0.000000 -0.000003 32 H -0.010613 -0.009902 -0.000588 -0.002803 0.002011 0.002253 33 H -0.001978 -0.002147 0.003245 0.000001 -0.000448 -0.001747 34 H 0.000519 0.006523 -0.003504 -0.000725 0.001047 -0.020430 35 H -0.027521 0.003512 -0.004975 -0.000078 0.000565 0.000044 36 H -0.042100 -0.002807 0.001729 -0.000866 -0.003659 -0.000398 37 H 0.555265 -0.001370 0.001747 0.000239 0.000184 -0.000035 38 H -0.001370 0.432719 -0.009841 -0.000035 0.000628 0.000421 39 H 0.001747 -0.009841 0.490927 0.002306 -0.019171 0.000774 40 H 0.000239 -0.000035 0.002306 0.492246 -0.001959 -0.000295 41 H 0.000184 0.000628 -0.019171 -0.001959 0.491804 -0.000286 42 H -0.000035 0.000421 0.000774 -0.000295 -0.000286 0.480895 43 H -0.001039 0.000107 -0.000025 -0.000011 0.000001 -0.000035 44 H 0.000014 -0.001122 0.000089 0.000006 -0.000093 0.000365 45 H 0.000313 0.000023 0.000011 0.000001 -0.000000 0.000009 46 H 0.002208 -0.005005 0.000662 0.000002 -0.000027 0.000040 47 H -0.000030 -0.000017 -0.000000 -0.000000 0.000000 -0.000000 48 H -0.000122 0.000157 -0.000013 -0.000000 -0.000000 0.000000 43 44 45 46 47 48 1 S -0.145212 -0.000034 0.047202 0.013351 -0.002903 -0.000689 2 F -0.000057 0.000028 0.000001 -0.000030 -0.000000 0.000000 3 F -0.000000 0.000002 -0.000000 0.000000 0.000000 -0.000000 4 O -0.000298 -0.000904 0.000022 0.002275 -0.000002 -0.000144 5 N -0.000838 -0.001545 -0.000117 -0.001548 0.000004 -0.000059 6 N -0.010668 0.000103 0.002413 0.037242 -0.000139 -0.001477 7 N 0.000001 -0.065887 0.000063 -0.002364 -0.000004 0.000049 8 N 0.000012 -0.069098 -0.000004 -0.000052 0.000000 0.000000 9 N 0.000014 -0.000000 -0.000567 -0.001102 0.001579 0.002645 10 C 0.010362 0.018731 0.002042 0.012806 0.000101 0.000653 11 C -0.018116 0.002028 0.000020 -0.008254 0.000107 0.000833 12 C -0.002432 -0.010646 -0.000870 0.005255 0.000007 -0.000726 13 C 0.005551 0.001516 -0.000220 -0.004973 0.000022 0.000127 14 C 0.002613 0.000461 -0.000262 -0.000109 -0.000002 0.000804 15 C 0.171035 -0.000156 -0.054037 -0.000680 0.004111 -0.003399 16 C 0.000403 -0.002420 0.000067 -0.006530 -0.000002 0.000085 17 C -0.001745 -0.004930 0.000130 0.005368 -0.000005 -0.000230 18 C -0.185073 0.000296 0.017745 -0.055731 -0.007748 0.003407 19 C -0.000565 0.000138 0.000022 0.000301 0.000000 -0.000002 20 C -0.000157 -0.002605 -0.000005 0.001242 -0.000000 -0.000048 21 C -0.000646 0.028283 0.000041 0.000276 -0.000002 -0.000015 22 C 0.568010 -0.000037 -0.077953 0.015597 0.020779 0.000195 23 C 0.000068 -0.000338 -0.000002 -0.000210 -0.000000 0.000001 24 C -0.039930 0.000142 -0.027025 -0.231734 0.041798 0.094396 25 C -0.000009 0.438330 0.000010 0.000045 0.000001 0.000012 26 C -0.003827 0.000009 0.393181 -0.031389 -0.015041 0.026536 27 C -0.062148 -0.000077 0.003860 0.426693 0.017227 0.018302 28 C -0.016495 0.000006 0.088966 -0.051620 0.254989 0.070002 29 C -0.012129 -0.000094 -0.036020 0.242909 0.070072 0.200751 30 C -0.004937 -0.000006 -0.028691 -0.059847 0.024556 0.000094 31 C 0.000117 0.000001 0.042881 0.066939 -0.118188 -0.128089 32 H 0.000006 -0.000157 0.000299 -0.001367 0.000012 0.000085 33 H -0.003811 -0.000348 -0.000643 -0.008209 0.000010 0.000137 34 H 0.003829 0.000399 -0.000501 -0.000026 0.000016 -0.000017 35 H -0.000283 -0.000017 0.000187 -0.006081 -0.000041 0.000564 36 H 0.000123 0.000046 -0.000055 -0.000724 0.000003 0.000061 37 H -0.001039 0.000014 0.000313 0.002208 -0.000030 -0.000122 38 H 0.000107 -0.001122 0.000023 -0.005005 -0.000017 0.000157 39 H -0.000025 0.000089 0.000011 0.000662 -0.000000 -0.000013 40 H -0.000011 0.000006 0.000001 0.000002 -0.000000 -0.000000 41 H 0.000001 -0.000093 -0.000000 -0.000027 0.000000 -0.000000 42 H -0.000035 0.000365 0.000009 0.000040 -0.000000 0.000000 43 H 0.429725 -0.000002 -0.020440 0.001552 0.004478 -0.000257 44 H -0.000002 0.469164 0.000000 0.000004 0.000000 0.000002 45 H -0.020440 0.000000 0.575937 -0.007356 -0.033018 0.003840 46 H 0.001552 0.000004 -0.007356 0.545290 0.004131 -0.034202 47 H 0.004478 0.000000 -0.033018 0.004131 0.503835 -0.004487 48 H -0.000257 0.000002 0.003840 -0.034202 -0.004487 0.508043 Mulliken charges: 1 1 S -0.124732 2 F -0.120415 3 F -0.174654 4 O -0.177319 5 N 0.188400 6 N 0.330114 7 N -0.158304 8 N -0.196064 9 N -0.235362 10 C 1.018202 11 C 0.034371 12 C -1.169412 13 C 0.794835 14 C -0.905972 15 C 0.300683 16 C -1.338389 17 C 0.056752 18 C -0.184268 19 C 0.315707 20 C -0.153527 21 C -0.018512 22 C -0.140049 23 C -0.824744 24 C 1.115047 25 C -0.093230 26 C -0.495559 27 C -0.241191 28 C -0.712096 29 C -0.759040 30 C 2.039511 31 C -1.816839 32 H 0.252309 33 H 0.326383 34 H 0.253892 35 H 0.193061 36 H 0.145760 37 H 0.171594 38 H 0.329429 39 H 0.217256 40 H 0.263733 41 H 0.242635 42 H 0.197007 43 H 0.333178 44 H 0.200351 45 H 0.108499 46 H 0.134981 47 H 0.233789 48 H 0.242197 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.124732 2 F -0.120415 3 F -0.174654 4 O 0.152110 5 N 0.188400 6 N 0.330114 7 N -0.158304 8 N -0.196064 9 N -0.235362 10 C 1.018202 11 C 0.286681 12 C -0.589137 13 C 0.794835 14 C -0.395558 15 C 0.300683 16 C -1.338389 17 C 0.274008 18 C -0.184268 19 C 0.579440 20 C 0.089108 21 C 0.178496 22 C 0.193129 23 C -0.824744 24 C 1.115047 25 C 0.107121 26 C -0.387060 27 C -0.106209 28 C -0.478306 29 C -0.516843 30 C 2.039511 31 C -1.816839 Electronic spatial extent (au): = 17593.0938 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.0560 Y= -3.6089 Z= 5.1917 Tot= 8.0957 Quadrupole moment (field-independent basis, Debye-Ang): XX= -265.5936 YY= -196.5426 ZZ= -171.9827 XY= -6.2224 XZ= 26.6605 YZ= -6.5272 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -54.2206 YY= 14.8303 ZZ= 39.3903 XY= -6.2224 XZ= 26.6605 YZ= -6.5272 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -616.4614 YYY= 0.2440 ZZZ= -40.2108 XYY= 18.8371 XXY= -146.6706 XXZ= 231.4119 XZZ= -25.5315 YZZ= 13.6837 YYZ= -39.5575 XYZ= 25.6920 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -27363.7257 YYYY= -3243.1072 ZZZZ= -1985.5916 XXXY= -909.5268 XXXZ= 1643.4323 YYYX= 360.9017 YYYZ= 5.9392 ZZZX= 42.6828 ZZZY= 138.9359 XXYY= -4113.7393 XXZZ= -3528.6245 YYZZ= -860.2999 XXYZ= 65.8614 YYXZ= 69.2796 ZZXY= -54.8357 N-N= 3.077250242013D+03 E-N=-1.036240027926D+04 KE= 1.789721661552D+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 0.001067755 0.000545000 -0.001241004 2 9 -0.000311366 -0.000234790 -0.000924847 3 9 -0.003058275 -0.000501517 -0.000718264 4 8 0.001282250 0.001369179 -0.001723910 5 7 -0.001858270 0.001206644 0.001103397 6 7 0.000717118 0.000380097 -0.001565548 7 7 -0.000893135 0.001398271 0.000406538 8 7 -0.000150834 0.001089214 -0.001002344 9 7 0.001381911 0.000467160 -0.000620370 10 6 -0.001276613 -0.000951222 0.002118460 11 6 -0.000352290 -0.000055930 0.000424498 12 6 0.000152637 -0.001047641 0.000623972 13 6 0.000139850 0.000065510 -0.000491521 14 6 -0.000255231 -0.000101192 0.000340701 15 6 -0.001549605 -0.000771899 0.002076806 16 6 0.000165726 -0.000159807 0.001035065 17 6 0.000516483 0.000016096 0.000310405 18 6 0.000344644 -0.000040566 0.000636561 19 6 -0.000626419 -0.000119406 -0.000058152 20 6 -0.001032176 -0.000025755 -0.000632780 21 6 0.001542806 -0.004182752 0.002148398 22 6 -0.000137052 -0.000207129 0.000046614 23 6 0.004431723 0.000701393 0.001159454 24 6 -0.000613691 -0.000098312 0.000257389 25 6 0.001302454 0.001195307 -0.002842569 26 6 0.000547490 -0.000322484 0.001008300 27 6 0.000410813 0.000150159 -0.000262811 28 6 0.001014211 -0.000122418 0.000769200 29 6 -0.000244497 0.000563780 -0.001826747 30 6 -0.000093821 -0.000038452 0.000081478 31 6 -0.002390358 -0.000740599 0.000939847 32 1 0.000368878 0.000083892 -0.000458767 33 1 -0.000357858 0.000318721 0.000434366 34 1 0.000292563 0.000302920 -0.000305859 35 1 -0.000042931 -0.000436975 -0.000350034 36 1 0.000115852 -0.000021504 0.000014566 37 1 -0.000119198 0.000135213 0.000035538 38 1 -0.000703742 -0.000105122 -0.000292240 39 1 -0.000633314 0.000063216 -0.000280005 40 1 0.000080954 -0.000018160 0.000197453 41 1 0.000309280 0.000063137 -0.000208880 42 1 0.000295284 -0.000066027 -0.000075722 43 1 0.000005723 -0.000083203 0.000184558 44 1 0.000043596 0.000049195 -0.000211127 45 1 0.000145061 0.000206739 -0.000248648 46 1 0.000726485 0.000307894 -0.000361148 47 1 -0.000339615 -0.000172786 0.000355874 48 1 -0.000361253 -0.000053085 -0.000006142 ------------------------------------------------------------------- Cartesian Forces: Max 0.004431723 RMS 0.000964646 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003315026 RMS 0.000602937 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=-7.29725619D-04 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.09225170 RMS(Int)= 0.00263267 Iteration 2 RMS(Cart)= 0.00484647 RMS(Int)= 0.00000817 Iteration 3 RMS(Cart)= 0.00001215 RMS(Int)= 0.00000564 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000564 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33858 -0.00092 0.00000 -0.00308 -0.00307 3.33551 R2 3.25930 -0.00093 0.00000 -0.00324 -0.00324 3.25606 R3 2.58359 -0.00094 0.00000 -0.00182 -0.00182 2.58177 R4 2.55235 0.00318 0.00000 0.00579 0.00579 2.55814 R5 2.67242 0.00235 0.00000 0.00541 0.00541 2.67782 R6 1.84084 0.00001 0.00000 0.00001 0.00001 1.84085 R7 2.56966 0.00164 0.00000 0.00277 0.00277 2.57243 R8 2.75425 0.00055 0.00000 0.00148 0.00148 2.75572 R9 2.54916 -0.00234 0.00000 -0.00436 -0.00436 2.54480 R10 2.44569 0.00221 0.00000 0.00341 0.00341 2.44911 R11 2.61087 0.00139 0.00000 0.00302 0.00302 2.61389 R12 2.50364 -0.00101 0.00000 -0.00171 -0.00170 2.50193 R13 2.49827 0.00332 0.00000 0.00559 0.00559 2.50386 R14 2.56360 0.00130 0.00000 0.00269 0.00269 2.56628 R15 2.18461 0.00158 0.00000 0.00121 0.00121 2.18583 R16 2.97409 0.00059 0.00000 0.00229 0.00229 2.97638 R17 2.93613 0.00042 0.00000 0.00154 0.00154 2.93767 R18 2.91728 0.00016 0.00000 0.00056 0.00056 2.91783 R19 2.90811 0.00021 0.00000 0.00074 0.00074 2.90885 R20 2.85573 0.00066 0.00000 0.00211 0.00211 2.85784 R21 2.06436 -0.00057 0.00000 -0.00164 -0.00164 2.06272 R22 2.06092 -0.00024 0.00000 -0.00070 -0.00070 2.06022 R23 2.05614 -0.00048 0.00000 -0.00135 -0.00135 2.05479 R24 2.63559 0.00034 0.00000 0.00075 0.00075 2.63635 R25 2.64390 0.00040 0.00000 0.00092 0.00092 2.64482 R26 2.05756 0.00005 0.00000 0.00014 0.00014 2.05770 R27 2.06279 -0.00011 0.00000 -0.00031 -0.00031 2.06249 R28 2.06386 -0.00015 0.00000 -0.00044 -0.00044 2.06342 R29 2.61702 -0.00010 0.00000 -0.00021 -0.00021 2.61682 R30 2.63115 0.00004 0.00000 0.00010 0.00010 2.63125 R31 2.04390 -0.00018 0.00000 -0.00050 -0.00050 2.04339 R32 2.59389 -0.00022 0.00000 -0.00057 -0.00057 2.59332 R33 2.78567 0.00016 0.00000 0.00046 0.00046 2.78613 R34 2.61831 -0.00019 0.00000 -0.00042 -0.00042 2.61789 R35 2.04407 0.00010 0.00000 0.00028 0.00028 2.04435 R36 2.61666 -0.00016 0.00000 -0.00036 -0.00037 2.61629 R37 2.04522 0.00009 0.00000 0.00026 0.00026 2.04548 R38 2.03952 -0.00015 0.00000 -0.00043 -0.00043 2.03909 R39 2.03722 0.00015 0.00000 0.00042 0.00042 2.03764 R40 2.65322 0.00089 0.00000 0.00198 0.00198 2.65519 R41 2.65239 0.00126 0.00000 0.00278 0.00278 2.65516 R42 2.03919 0.00018 0.00000 0.00050 0.00050 2.03969 R43 2.61902 -0.00036 0.00000 -0.00075 -0.00075 2.61827 R44 2.04709 -0.00031 0.00000 -0.00086 -0.00086 2.04622 R45 2.62186 -0.00045 0.00000 -0.00095 -0.00095 2.62091 R46 2.04462 -0.00040 0.00000 -0.00111 -0.00111 2.04350 R47 2.65202 0.00087 0.00000 0.00193 0.00193 2.65395 R48 2.04652 -0.00008 0.00000 -0.00022 -0.00022 2.04630 R49 2.64939 0.00061 0.00000 0.00135 0.00135 2.65074 R50 2.04675 -0.00003 0.00000 -0.00008 -0.00008 2.04667 R51 2.70188 -0.00109 0.00000 -0.00264 -0.00264 2.69924 A1 1.55521 0.00094 0.00000 0.00281 0.00281 1.55802 A2 1.89343 -0.00024 0.00000 -0.00149 -0.00149 1.89194 A3 2.10266 -0.00018 0.00000 -0.00042 -0.00042 2.10224 A4 1.90360 0.00051 0.00000 0.00143 0.00142 1.90503 A5 2.27691 -0.00032 0.00000 -0.00098 -0.00099 2.27592 A6 1.96900 -0.00066 0.00000 -0.00139 -0.00138 1.96762 A7 1.79505 0.00147 0.00000 0.00511 0.00511 1.80016 A8 1.79622 0.00119 0.00000 0.00662 0.00661 1.80283 A9 1.87065 0.00070 0.00000 0.00595 0.00595 1.87659 A10 1.90324 -0.00028 0.00000 -0.00181 -0.00182 1.90142 A11 1.92677 -0.00042 0.00000 -0.00443 -0.00443 1.92234 A12 1.92234 -0.00021 0.00000 0.00017 0.00017 1.92251 A13 1.90373 -0.00029 0.00000 -0.00151 -0.00151 1.90222 A14 1.93604 0.00050 0.00000 0.00176 0.00175 1.93779 A15 1.94475 0.00029 0.00000 0.00410 0.00407 1.94882 A16 1.97876 0.00023 0.00000 0.00520 0.00518 1.98393 A17 1.85505 -0.00016 0.00000 -0.00355 -0.00354 1.85151 A18 1.91929 -0.00006 0.00000 0.00286 0.00282 1.92211 A19 1.89576 -0.00033 0.00000 -0.00736 -0.00735 1.88841 A20 1.86573 -0.00002 0.00000 -0.00244 -0.00243 1.86330 A21 1.96147 -0.00024 0.00000 -0.00078 -0.00078 1.96069 A22 1.88892 -0.00047 0.00000 -0.00610 -0.00610 1.88282 A23 1.87384 0.00026 0.00000 0.00292 0.00292 1.87675 A24 1.89014 0.00052 0.00000 0.00310 0.00310 1.89324 A25 1.94382 0.00012 0.00000 0.00272 0.00271 1.94653 A26 1.90439 -0.00023 0.00000 -0.00224 -0.00225 1.90215 A27 2.15451 -0.00020 0.00000 -0.00090 -0.00091 2.15360 A28 2.10633 0.00025 0.00000 0.00089 0.00089 2.10722 A29 2.02225 -0.00005 0.00000 -0.00002 -0.00002 2.02223 A30 1.92487 0.00086 0.00000 0.00613 0.00613 1.93100 A31 1.93360 -0.00006 0.00000 -0.00067 -0.00067 1.93293 A32 1.91642 -0.00027 0.00000 -0.00214 -0.00214 1.91428 A33 1.90156 -0.00032 0.00000 -0.00108 -0.00109 1.90048 A34 1.89690 -0.00024 0.00000 -0.00091 -0.00090 1.89599 A35 1.88973 0.00000 0.00000 -0.00148 -0.00148 1.88825 A36 1.97713 -0.00045 0.00000 -0.00123 -0.00124 1.97589 A37 2.10382 -0.00022 0.00000 -0.00127 -0.00128 2.10254 A38 2.20181 0.00067 0.00000 0.00227 0.00226 2.20407 A39 2.08437 0.00014 0.00000 0.00053 0.00052 2.08489 A40 2.03276 -0.00012 0.00000 -0.00053 -0.00054 2.03221 A41 2.16605 -0.00002 0.00000 0.00002 0.00001 2.16607 A42 2.13520 0.00008 0.00000 0.00056 0.00056 2.13576 A43 2.05721 0.00063 0.00000 0.00392 0.00391 2.06112 A44 2.09073 -0.00071 0.00000 -0.00444 -0.00444 2.08630 A45 1.99547 0.00013 0.00000 0.00056 0.00055 1.99602 A46 2.07692 0.00143 0.00000 0.00569 0.00569 2.08261 A47 2.21079 -0.00156 0.00000 -0.00623 -0.00623 2.20456 A48 2.04518 -0.00028 0.00000 -0.00132 -0.00132 2.04386 A49 2.11382 -0.00005 0.00000 -0.00054 -0.00054 2.11328 A50 2.12418 0.00033 0.00000 0.00186 0.00186 2.12604 A51 2.06758 -0.00046 0.00000 -0.00204 -0.00204 2.06554 A52 2.12107 -0.00014 0.00000 -0.00130 -0.00130 2.11977 A53 2.09453 0.00060 0.00000 0.00334 0.00334 2.09787 A54 1.92894 -0.00124 0.00000 -0.00510 -0.00511 1.92384 A55 2.14657 0.00038 0.00000 0.00105 0.00106 2.14762 A56 2.20766 0.00086 0.00000 0.00405 0.00405 2.21171 A57 1.92792 0.00005 0.00000 -0.00073 -0.00074 1.92719 A58 2.10363 -0.00016 0.00000 -0.00046 -0.00046 2.10318 A59 2.25162 0.00011 0.00000 0.00119 0.00119 2.25281 A60 2.06792 -0.00025 0.00000 -0.00097 -0.00097 2.06696 A61 2.08516 -0.00047 0.00000 -0.00183 -0.00183 2.08333 A62 2.13010 0.00072 0.00000 0.00280 0.00280 2.13290 A63 2.12608 -0.00134 0.00000 -0.00538 -0.00538 2.12071 A64 2.08879 0.00127 0.00000 0.00502 0.00502 2.09381 A65 2.06831 0.00007 0.00000 0.00036 0.00036 2.06866 A66 2.00094 -0.00193 0.00000 -0.00804 -0.00804 1.99290 A67 2.12537 0.00085 0.00000 0.00329 0.00329 2.12865 A68 2.15687 0.00108 0.00000 0.00476 0.00476 2.16163 A69 2.11223 -0.00008 0.00000 -0.00024 -0.00024 2.11199 A70 2.09953 0.00020 0.00000 0.00110 0.00110 2.10064 A71 2.07139 -0.00012 0.00000 -0.00085 -0.00085 2.07053 A72 2.10947 0.00029 0.00000 0.00139 0.00139 2.11087 A73 2.07340 0.00064 0.00000 0.00419 0.00419 2.07759 A74 2.10031 -0.00093 0.00000 -0.00559 -0.00559 2.09473 A75 2.09489 -0.00049 0.00000 -0.00209 -0.00209 2.09281 A76 2.10004 -0.00029 0.00000 -0.00224 -0.00224 2.09779 A77 2.08825 0.00077 0.00000 0.00433 0.00433 2.09258 A78 2.09716 -0.00084 0.00000 -0.00368 -0.00368 2.09348 A79 2.09830 0.00005 0.00000 -0.00048 -0.00048 2.09782 A80 2.08772 0.00079 0.00000 0.00416 0.00416 2.09188 A81 2.08429 0.00104 0.00000 0.00426 0.00426 2.08855 A82 2.09760 -0.00035 0.00000 -0.00144 -0.00144 2.09616 A83 2.10129 -0.00069 0.00000 -0.00282 -0.00282 2.09848 A84 3.14024 0.00002 0.00000 0.00108 0.00108 3.14131 A85 3.14117 -0.00001 0.00000 -0.00068 -0.00068 3.14048 D1 0.00873 -0.00003 0.00000 -0.00099 -0.00099 0.00775 D2 3.12069 -0.00012 0.00000 -0.00889 -0.00887 3.11182 D3 -0.00681 0.00006 0.00000 0.00284 0.00284 -0.00397 D4 3.13155 0.00003 0.00000 0.00156 0.00156 3.13310 D5 -2.73815 -0.00049 0.00000 -0.02908 -0.02908 -2.76723 D6 -0.65750 -0.00050 0.00000 -0.02648 -0.02649 -0.68399 D7 1.47368 -0.00033 0.00000 -0.02832 -0.02831 1.44536 D8 3.13525 -0.00001 0.00000 0.00056 0.00055 3.13580 D9 -0.00072 -0.00010 0.00000 -0.00500 -0.00502 -0.00574 D10 -1.02239 -0.00006 0.00000 -0.00127 -0.00127 -1.02365 D11 1.06404 0.00013 0.00000 -0.00191 -0.00191 1.06213 D12 3.11753 -0.00024 0.00000 -0.00620 -0.00620 3.11133 D13 2.11223 0.00006 0.00000 0.00566 0.00565 2.11788 D14 -2.08453 0.00025 0.00000 0.00501 0.00501 -2.07952 D15 -0.03105 -0.00012 0.00000 0.00072 0.00072 -0.03033 D16 -0.00305 0.00011 0.00000 0.00538 0.00537 0.00231 D17 -3.13993 0.00013 0.00000 0.00574 0.00573 -3.13420 D18 -3.13828 0.00001 0.00000 -0.00093 -0.00094 -3.13922 D19 0.00802 0.00002 0.00000 -0.00057 -0.00058 0.00744 D20 -0.00810 0.00000 0.00000 -0.00116 -0.00116 -0.00927 D21 -3.11808 0.00011 0.00000 0.00734 0.00734 -3.11074 D22 0.00273 0.00005 0.00000 0.00350 0.00350 0.00623 D23 -3.13428 0.00000 0.00000 0.00011 0.00009 -3.13418 D24 0.00430 0.00006 0.00000 0.00318 0.00317 0.00747 D25 3.14113 0.00008 0.00000 0.00317 0.00317 -3.13889 D26 0.00529 -0.00007 0.00000 -0.00318 -0.00318 0.00211 D27 -3.14122 -0.00008 0.00000 -0.00356 -0.00357 3.13840 D28 -0.00609 0.00000 0.00000 -0.00009 -0.00009 -0.00618 D29 3.14036 -0.00001 0.00000 -0.00008 -0.00008 3.14028 D30 -0.87591 -0.00031 0.00000 -0.05649 -0.05650 -0.93241 D31 1.30047 0.00003 0.00000 -0.04535 -0.04534 1.25512 D32 -2.93822 0.00003 0.00000 -0.04773 -0.04772 -2.98595 D33 -2.94422 -0.00026 0.00000 -0.05790 -0.05791 -3.00213 D34 -0.76785 0.00007 0.00000 -0.04675 -0.04675 -0.81460 D35 1.27665 0.00007 0.00000 -0.04913 -0.04913 1.22752 D36 1.21029 -0.00056 0.00000 -0.05920 -0.05921 1.15108 D37 -2.89652 -0.00023 0.00000 -0.04806 -0.04805 -2.94458 D38 -0.85202 -0.00023 0.00000 -0.05044 -0.05044 -0.90246 D39 1.15626 -0.00071 0.00000 -0.06754 -0.06754 1.08871 D40 -0.92946 -0.00032 0.00000 -0.06153 -0.06152 -0.99098 D41 -3.02357 -0.00045 0.00000 -0.06240 -0.06240 -3.08597 D42 -3.07873 -0.00015 0.00000 -0.06131 -0.06131 -3.14004 D43 1.11874 0.00023 0.00000 -0.05529 -0.05529 1.06345 D44 -0.97537 0.00010 0.00000 -0.05617 -0.05617 -1.03154 D45 -0.96931 -0.00032 0.00000 -0.06194 -0.06194 -1.03125 D46 -3.05503 0.00006 0.00000 -0.05592 -0.05592 -3.11095 D47 1.13405 -0.00007 0.00000 -0.05680 -0.05680 1.07725 D48 -3.07895 -0.00010 0.00000 -0.10447 -0.10447 3.09977 D49 0.07866 -0.00006 0.00000 -0.10180 -0.10180 -0.02314 D50 1.15317 -0.00053 0.00000 -0.10821 -0.10821 1.04496 D51 -1.97241 -0.00049 0.00000 -0.10555 -0.10555 -2.07795 D52 -0.96720 -0.00040 0.00000 -0.10855 -0.10855 -1.07575 D53 2.19041 -0.00036 0.00000 -0.10588 -0.10589 2.08452 D54 1.12500 0.00027 0.00000 0.01167 0.01168 1.13668 D55 -0.98177 0.00014 0.00000 0.00942 0.00942 -0.97235 D56 -3.06828 0.00035 0.00000 0.01304 0.01304 -3.05524 D57 -1.08433 -0.00021 0.00000 -0.00035 -0.00035 -1.08468 D58 3.09208 -0.00033 0.00000 -0.00260 -0.00261 3.08948 D59 1.00557 -0.00013 0.00000 0.00102 0.00101 1.00659 D60 -3.12050 0.00004 0.00000 0.00522 0.00522 -3.11528 D61 1.05591 -0.00009 0.00000 0.00297 0.00297 1.05888 D62 -1.03060 0.00012 0.00000 0.00659 0.00659 -1.02401 D63 1.92568 -0.00014 0.00000 0.00023 0.00022 1.92590 D64 -1.24964 -0.00025 0.00000 -0.00883 -0.00884 -1.25848 D65 -2.16744 0.00038 0.00000 0.01185 0.01185 -2.15559 D66 0.94043 0.00026 0.00000 0.00279 0.00279 0.94322 D67 -0.11256 -0.00006 0.00000 0.00322 0.00322 -0.10934 D68 2.99531 -0.00017 0.00000 -0.00584 -0.00584 2.98947 D69 0.01345 -0.00020 0.00000 -0.00819 -0.00819 0.00526 D70 -3.13028 -0.00001 0.00000 0.00004 0.00004 -3.13024 D71 3.13974 -0.00024 0.00000 -0.01073 -0.01073 3.12901 D72 -0.00400 -0.00004 0.00000 -0.00250 -0.00250 -0.00649 D73 3.13012 0.00003 0.00000 0.00082 0.00082 3.13094 D74 -0.00183 -0.00007 0.00000 -0.00374 -0.00375 -0.00558 D75 0.00338 0.00006 0.00000 0.00330 0.00330 0.00668 D76 -3.12857 -0.00003 0.00000 -0.00126 -0.00127 -3.12984 D77 -3.14152 0.00019 0.00000 0.00823 0.00822 -3.13329 D78 0.00101 0.00015 0.00000 0.00674 0.00673 0.00775 D79 0.00216 0.00000 0.00000 0.00021 0.00021 0.00237 D80 -3.13849 -0.00003 0.00000 -0.00128 -0.00128 -3.13977 D81 -0.00106 -0.00004 0.00000 -0.00184 -0.00184 -0.00290 D82 -3.14135 -0.00003 0.00000 -0.00134 -0.00134 3.14050 D83 3.13071 0.00007 0.00000 0.00285 0.00284 3.13356 D84 -0.00958 0.00008 0.00000 0.00336 0.00335 -0.00623 D85 0.00398 -0.00008 0.00000 -0.00417 -0.00417 -0.00020 D86 -3.13403 -0.00005 0.00000 -0.00275 -0.00275 -3.13678 D87 3.14056 -0.00001 0.00000 -0.00043 -0.00044 3.14012 D88 0.00256 0.00001 0.00000 0.00099 0.00099 0.00354 D89 -3.02069 -0.00000 0.00000 -0.00075 -0.00075 -3.02144 D90 0.12211 0.00001 0.00000 -0.00023 -0.00023 0.12188 D91 0.12611 -0.00006 0.00000 -0.00463 -0.00463 0.12148 D92 -3.01427 -0.00005 0.00000 -0.00411 -0.00411 -3.01838 D93 3.14139 0.00001 0.00000 0.00061 0.00061 -3.14119 D94 0.00047 0.00003 0.00000 0.00145 0.00145 0.00192 D95 -0.00115 0.00005 0.00000 0.00211 0.00211 0.00095 D96 3.14112 0.00006 0.00000 0.00295 0.00295 -3.13912 D97 3.14129 0.00000 0.00000 0.00018 0.00018 3.14148 D98 -0.00098 -0.00001 0.00000 -0.00067 -0.00067 -0.00165 D99 -0.00158 -0.00001 0.00000 -0.00031 -0.00032 -0.00190 D100 3.13933 -0.00002 0.00000 -0.00116 -0.00117 3.13816 D101 -3.13491 -0.00000 0.00000 -0.00015 -0.00015 -3.13506 D102 0.01606 -0.00004 0.00000 -0.00182 -0.00182 0.01424 D103 0.00549 -0.00001 0.00000 -0.00066 -0.00066 0.00483 D104 -3.12673 -0.00005 0.00000 -0.00233 -0.00233 -3.12906 D105 3.13560 0.00001 0.00000 0.00053 0.00053 3.13613 D106 -0.00550 0.00002 0.00000 0.00102 0.00102 -0.00449 D107 -0.00483 0.00002 0.00000 0.00104 0.00104 -0.00379 D108 3.13726 0.00003 0.00000 0.00152 0.00153 3.13879 D109 -0.00258 -0.00000 0.00000 -0.00001 -0.00001 -0.00259 D110 -3.13950 -0.00002 0.00000 -0.00073 -0.00073 -3.14024 D111 3.12978 0.00004 0.00000 0.00164 0.00164 3.13142 D112 -0.00714 0.00002 0.00000 0.00092 0.00092 -0.00622 D113 0.00127 -0.00002 0.00000 -0.00075 -0.00075 0.00053 D114 -3.13979 0.00000 0.00000 0.00015 0.00014 -3.13965 D115 -3.14082 -0.00003 0.00000 -0.00124 -0.00123 3.14113 D116 0.00130 -0.00001 0.00000 -0.00034 -0.00034 0.00096 D117 -0.00108 0.00001 0.00000 0.00032 0.00032 -0.00076 D118 -3.14122 -0.00001 0.00000 -0.00065 -0.00066 3.14131 D119 3.13587 0.00002 0.00000 0.00102 0.00102 3.13689 D120 -0.00427 0.00000 0.00000 0.00005 0.00005 -0.00422 D121 0.00173 0.00000 0.00000 0.00006 0.00006 0.00179 D122 -3.14132 0.00002 0.00000 0.00103 0.00103 -3.14029 D123 -3.14039 -0.00002 0.00000 -0.00083 -0.00083 -3.14122 D124 -0.00025 0.00000 0.00000 0.00014 0.00014 -0.00011 Item Value Threshold Converged? Maximum Force 0.003315 0.000450 NO RMS Force 0.000603 0.000300 NO Maximum Displacement 0.562895 0.001800 NO RMS Displacement 0.092990 0.001200 NO Predicted change in Energy=-4.118454D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.753314 -1.690529 2.584320 2 9 0 -3.556559 -1.338161 1.710761 3 9 0 -7.048110 -1.268448 -1.421984 4 8 0 -0.934738 0.303322 -1.278129 5 7 0 -2.116199 2.104632 0.696153 6 7 0 1.548861 -1.008884 0.238968 7 7 0 -1.720947 2.817850 -0.393874 8 7 0 -3.383130 3.892788 0.679407 9 7 0 8.685462 0.928216 -1.648670 10 6 0 -1.602434 -0.200351 -0.134229 11 6 0 -0.899014 -1.550592 0.269225 12 6 0 -1.477488 0.834155 1.019379 13 6 0 -3.083503 -0.484790 -0.465324 14 6 0 -0.827889 -2.530357 -0.915863 15 6 0 0.475017 -1.362795 0.872411 16 6 0 -3.982973 -1.033606 0.449031 17 6 0 -3.595792 -0.216538 -1.739849 18 6 0 2.661669 -0.959912 1.059046 19 6 0 -5.310310 -1.306675 0.164130 20 6 0 -4.922006 -0.471285 -2.079010 21 6 0 -3.107971 2.766964 1.321588 22 6 0 2.417011 -1.298926 2.366137 23 6 0 -5.754831 -1.012620 -1.114566 24 6 0 3.962171 -0.563698 0.488575 25 6 0 -2.513680 3.877824 -0.363689 26 6 0 5.146512 -0.634993 1.241217 27 6 0 4.035654 -0.100162 -0.835776 28 6 0 6.362060 -0.252698 0.697168 29 6 0 5.247294 0.283928 -1.390724 30 6 0 6.421609 0.211534 -0.626955 31 6 0 7.672504 0.607042 -1.191839 32 1 0 -1.524483 -1.997658 1.044070 33 1 0 -0.419331 1.027214 1.197188 34 1 0 -1.928778 0.464839 1.937132 35 1 0 -0.189542 -2.133835 -1.703875 36 1 0 -1.822546 -2.714142 -1.325839 37 1 0 -0.416011 -3.484254 -0.580141 38 1 0 -1.107721 1.260058 -1.338751 39 1 0 -2.926562 0.199131 -2.480524 40 1 0 -5.966103 -1.731718 0.912202 41 1 0 -5.302911 -0.257069 -3.069292 42 1 0 -3.583543 2.403527 2.219406 43 1 0 3.101870 -1.336802 3.198125 44 1 0 -2.456412 4.655585 -1.109894 45 1 0 5.125861 -0.998768 2.260889 46 1 0 3.129582 -0.044420 -1.423397 47 1 0 7.266956 -0.314242 1.288735 48 1 0 5.289712 0.641137 -2.412293 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.411607 0.000000 3 F 8.780139 4.691469 0.000000 4 O 4.662989 4.301380 6.313832 0.000000 5 N 5.118840 3.867413 6.339394 2.922046 0.000000 6 N 2.568698 5.323524 8.759797 3.192449 4.830700 7 N 5.942818 5.007133 6.792165 2.779008 1.361273 8 N 7.205019 5.334472 6.669803 4.765589 2.191551 9 N 9.364561 12.895321 15.887795 9.647593 11.115667 10 C 3.893673 2.918424 5.696887 1.417044 2.503285 11 C 2.847707 3.030791 6.383665 2.415073 3.876141 12 C 3.714774 3.085368 6.435295 2.419691 1.458266 13 C 5.047307 2.384821 4.153002 2.428778 2.998302 14 C 3.931513 3.970658 6.367081 2.858739 5.073604 15 C 1.765075 4.117893 7.865786 3.064013 4.332264 16 C 5.236738 1.366216 3.598738 3.749959 3.659842 17 C 6.307600 3.628538 3.622990 2.750391 3.675749 18 C 2.549917 6.263718 10.026490 4.471274 5.687806 19 C 6.540045 2.338525 2.353119 4.880351 4.703446 20 C 7.445970 4.120472 2.363783 4.140016 4.712688 21 C 6.031025 4.147859 6.271876 4.189391 1.346649 22 C 1.723033 6.009542 10.195063 5.204046 5.909572 23 C 7.516467 3.594559 1.353708 4.999175 5.122070 24 C 3.994829 7.656685 11.197017 5.277564 6.641510 25 C 7.097223 5.709417 6.940112 4.013269 2.103680 26 C 4.713626 8.744047 12.498108 6.648995 7.781363 27 C 5.000008 8.103036 11.160572 5.006323 6.712170 28 C 6.089888 10.029187 13.614522 7.579856 8.799880 29 C 6.316273 9.474080 12.393055 6.183087 7.867086 30 C 6.786730 10.364859 13.574084 7.385682 8.844694 31 C 8.210566 11.760134 14.841391 8.613031 10.080972 32 H 2.766778 2.238023 6.092916 3.321884 4.159322 33 H 3.268847 3.962442 7.488046 2.629992 2.071528 34 H 3.501154 2.439615 6.363608 3.369288 2.064964 35 H 4.412948 4.861033 6.918693 2.583856 5.238010 36 H 4.792930 3.757800 5.422711 3.145722 5.234048 37 H 3.820809 4.440381 7.042956 3.886129 5.979566 38 H 5.249752 4.695430 6.456662 0.974136 2.423049 39 H 6.539491 4.508551 4.501273 2.328942 3.791951 40 H 6.924467 2.568752 2.614150 5.852655 5.439303 41 H 8.408092 5.202636 2.604272 4.754287 5.469126 42 H 5.975181 3.776199 6.224656 4.864131 2.136056 43 H 2.453078 6.822531 11.152227 6.246684 6.732873 44 H 8.013908 6.715014 7.501684 4.613674 3.144028 45 H 4.438728 8.706448 12.721708 7.137993 8.032866 46 H 4.941469 7.496745 10.251032 4.081755 6.052200 47 H 6.782347 10.880027 14.600672 8.616145 9.708023 48 H 7.140148 9.958599 12.523940 6.335947 8.164054 6 7 8 9 10 6 N 0.000000 7 N 5.073069 0.000000 8 N 6.967418 2.251727 0.000000 9 N 7.631947 10.650756 12.643558 0.000000 10 C 3.274701 3.031666 4.537254 10.459829 0.000000 11 C 2.507281 4.494281 5.997455 10.083898 1.575032 12 C 3.628309 2.447775 3.619709 10.507754 1.554550 13 C 4.714817 3.573387 4.534686 11.912407 1.544052 14 C 3.049173 5.447324 7.094430 10.149019 2.576781 15 C 1.296011 4.889124 6.522553 8.889094 2.584647 16 C 5.535876 4.545433 4.968122 12.989932 2.588719 17 C 5.568751 3.812375 4.773320 12.334828 2.559640 18 C 1.383209 5.965718 7.760955 6.868977 4.492595 19 C 6.866040 5.496053 5.569017 14.288548 3.880890 20 C 6.894502 4.889261 5.387220 13.686015 3.856830 21 C 6.092223 2.206634 1.324986 12.299939 3.631942 22 C 2.315741 6.456640 7.964960 7.769963 4.859489 23 C 7.428054 5.609288 5.736404 14.579924 4.343183 24 C 2.466690 6.671688 8.593610 5.394729 5.611126 25 C 6.383366 1.323965 1.358019 11.652131 4.185038 26 C 3.753317 7.858604 9.673223 4.829000 6.901380 27 C 2.857445 6.469044 8.560245 4.831053 5.682451 28 C 4.893736 8.715139 10.590283 3.506524 8.007942 29 C 4.243308 7.481367 9.580894 3.507513 6.980837 30 C 5.097344 8.552686 10.554200 2.585065 8.049702 31 C 6.492875 9.683044 11.684380 1.156690 9.369893 32 H 3.327357 5.029453 6.187480 10.956942 2.150529 33 H 2.989593 2.726181 4.154963 9.539705 2.163174 34 H 4.141206 3.318651 3.930375 11.213152 2.199889 35 H 2.839401 5.346073 7.224903 9.388552 2.863287 36 H 4.089366 5.610866 7.078697 11.126061 2.790614 37 H 3.264831 6.438484 8.050528 10.170962 3.520008 38 H 3.833370 1.922383 4.022651 9.803704 1.956632 39 H 5.374416 3.558834 4.882286 11.664589 2.723600 40 H 7.579606 6.358125 6.193626 15.109655 4.741488 41 H 7.645691 5.426182 5.912666 14.110197 4.723489 42 H 6.473658 3.235762 2.151664 12.948631 4.030455 43 H 3.357972 7.309115 8.703320 7.732931 5.875932 44 H 7.067379 2.104962 2.154592 11.761162 5.026064 45 H 4.108917 8.276058 9.941395 5.627493 7.186377 46 H 2.488438 5.725394 7.895493 5.644872 4.906959 47 H 5.855010 9.665587 11.467115 3.490588 8.983534 48 H 4.872958 7.613241 9.764734 3.492371 7.307486 11 12 13 14 15 11 C 0.000000 12 C 2.566005 0.000000 13 C 2.539191 2.554064 0.000000 14 C 1.539296 3.935363 3.078169 0.000000 15 C 1.512304 2.942866 3.901730 2.501738 0.000000 16 C 3.132157 3.176677 1.395095 3.749367 4.490133 17 C 3.617830 3.633801 1.399576 3.700540 4.970845 18 C 3.694751 4.511415 5.962923 4.306226 2.231276 19 C 4.419284 4.472709 2.455682 4.770312 5.828792 20 C 4.781587 4.813408 2.446274 4.728052 6.215588 21 C 4.962685 2.546675 3.710466 6.185997 5.485843 22 C 3.931463 4.640141 6.239844 4.776749 2.450844 23 C 5.077721 5.124448 2.799305 5.159240 6.548413 24 C 4.965199 5.641422 7.110392 5.365154 3.598073 25 C 5.698722 3.500071 4.400845 6.649179 6.158275 26 C 6.191242 6.788592 8.406426 6.628640 4.742212 27 C 5.260772 5.891459 7.139158 5.437492 4.146116 28 C 7.388563 7.921085 9.519660 7.712650 5.993355 29 C 6.625556 7.164778 8.417213 6.712194 5.532459 30 C 7.582859 8.092825 9.531955 7.756073 6.331554 31 C 8.958851 9.416125 10.835664 9.065104 7.742429 32 H 1.091542 2.832310 2.645295 2.147172 2.104880 33 H 2.781420 1.090222 3.485386 4.157910 2.572447 34 H 2.811456 1.087348 2.829661 4.280506 3.201891 35 H 2.176384 4.228934 3.553642 1.088889 2.770089 36 H 2.179676 4.267262 2.701945 1.091421 3.455031 37 H 2.166510 4.725871 4.015655 1.091913 2.721108 38 H 3.244826 2.424644 2.776884 3.824184 3.778049 39 H 3.838437 3.840884 2.133872 3.781890 5.025189 40 H 5.110931 5.171349 3.429546 5.511886 6.451800 41 H 5.675668 5.704548 3.429035 5.461769 7.081251 42 H 5.161875 2.887639 3.974945 6.462720 5.698376 43 H 4.962986 5.516385 7.239173 5.813130 3.508558 44 H 6.545540 4.482792 5.218445 7.370719 6.981669 45 H 6.369486 6.964566 8.665453 6.919875 4.867313 46 H 4.622024 5.288113 6.301925 4.700963 3.749074 47 H 8.321720 8.823643 10.499420 8.677438 6.885000 48 H 7.091865 7.590035 8.670013 7.051434 6.163303 16 17 18 19 20 16 C 0.000000 17 C 2.368271 0.000000 18 C 6.672991 6.895088 0.000000 19 C 1.384759 2.784441 8.029543 0.000000 20 C 2.754811 1.392397 8.221817 2.424941 0.000000 21 C 3.996412 4.302516 6.873665 4.773315 5.033989 22 C 6.686216 7.361011 1.372325 8.034947 8.620064 23 C 2.363209 2.384570 8.692804 1.385328 1.384483 24 C 7.959126 7.887281 1.474357 9.307856 9.248224 25 C 5.190518 4.452930 7.225795 5.914285 5.259003 26 C 9.172456 9.246066 2.512609 10.533584 10.603102 27 C 8.174376 7.685692 2.493463 9.476419 9.051135 28 C 10.377432 10.251789 3.784706 11.731974 11.622612 29 C 9.503600 8.864114 3.772793 10.789374 10.220506 30 C 10.533919 10.088117 4.283928 11.856167 11.456540 31 C 11.884205 11.311635 5.712294 13.192968 12.671683 32 H 2.706961 3.900374 4.312889 3.947687 4.860721 33 H 4.184048 4.501446 3.668830 5.516876 5.766546 34 H 2.946099 4.094313 4.886015 4.209104 5.095600 35 H 4.498403 3.908947 4.140197 5.513248 5.030012 36 H 3.262179 3.090928 5.373377 4.045425 3.899273 37 H 4.448381 4.704668 4.304806 5.408322 5.623929 38 H 4.089514 2.920909 4.988587 5.148642 4.253739 39 H 3.349319 1.081318 6.715672 3.865735 2.143005 40 H 2.152834 3.866202 8.663469 1.081821 3.409718 41 H 3.837167 2.164097 8.998428 3.399522 1.082421 42 H 3.886856 4.747693 7.187616 4.579463 5.341574 43 H 7.605554 8.396265 2.216186 8.942639 9.642607 44 H 6.093236 5.043076 7.901447 6.731747 5.770887 45 H 9.287352 9.627306 2.741930 10.649172 10.957765 46 H 7.421112 6.735014 2.686930 8.680167 8.089506 47 H 11.304136 11.277463 4.655998 12.666383 12.646627 48 H 9.847569 8.952093 4.638983 11.081173 10.277536 21 22 23 24 25 21 C 0.000000 22 C 6.938873 0.000000 23 C 5.217851 8.886859 0.000000 24 C 7.859652 2.540339 9.858586 0.000000 25 C 2.104127 7.652608 5.914839 7.898742 0.000000 26 C 8.928396 3.025959 11.159373 1.405068 9.034368 27 C 7.994123 3.782762 9.836864 1.405052 7.677306 28 C 9.959405 4.409474 12.275134 2.428930 9.847101 29 C 9.128666 4.962855 11.081699 2.429357 8.614152 30 C 10.056836 5.222729 12.247531 2.809667 9.661801 31 C 11.278351 6.626622 13.524888 4.238041 10.730433 32 H 5.028526 4.215622 4.850345 5.698087 6.122221 33 H 3.204838 3.849962 6.162198 4.714944 3.866344 34 H 2.658791 4.709648 5.112184 6.153006 4.157446 35 H 6.456662 4.904711 5.707613 4.950645 6.583143 36 H 6.221230 5.797186 4.289834 6.432687 6.697568 37 H 7.066891 4.634893 5.907417 5.370315 7.658151 38 H 3.653651 5.718245 5.177929 5.689377 3.127327 39 H 4.591593 7.368043 3.366495 7.540033 4.264299 40 H 5.345526 8.519263 2.160908 10.005716 6.709254 41 H 5.765619 9.498766 2.143839 9.929461 5.674279 42 H 1.079042 7.052399 5.244037 8.290838 3.160780 43 H 7.676224 1.078272 9.856244 2.946094 8.450636 44 H 3.146987 8.443296 6.558059 8.425807 1.079358 45 H 9.102693 2.727461 11.392250 2.164384 9.435685 46 H 7.371966 4.054887 8.942347 2.149068 6.953660 47 H 10.822847 5.064817 13.260110 3.409411 10.768694 48 H 9.433031 5.903359 11.242817 3.410136 8.692862 26 27 28 29 30 26 C 0.000000 27 C 2.415358 0.000000 28 C 1.385531 2.790224 0.000000 29 C 2.789568 1.386926 2.426925 0.000000 30 C 2.415068 2.415273 1.404407 1.402712 0.000000 31 C 3.720625 3.722042 2.454540 2.454710 1.428376 32 H 6.811600 6.168423 8.084726 7.549226 8.415060 33 H 5.808914 5.025019 6.919210 6.273787 7.126802 34 H 7.194001 6.601719 8.413701 7.912228 8.738860 35 H 6.276429 4.768826 7.226837 5.958425 7.097030 36 H 7.712354 6.433627 8.782884 7.679536 8.775769 37 H 6.509785 5.597745 7.616871 6.850494 7.772651 38 H 7.025873 5.343921 7.888665 6.429755 7.635239 39 H 8.928697 7.160113 9.827531 8.246622 9.530172 40 H 11.171449 10.283606 12.418428 11.623535 12.633315 41 H 11.309897 9.603229 12.257969 10.696593 11.985365 42 H 9.295338 8.582235 10.406140 9.772891 10.630601 43 H 2.915919 4.321295 4.249577 5.318566 5.296154 44 H 9.556275 8.052279 10.252910 8.862129 9.939924 45 H 1.082815 3.403731 2.128387 3.872252 3.388723 46 H 3.393664 1.081375 3.871575 2.143265 3.396657 47 H 2.145093 3.873072 1.082855 3.408275 2.158916 48 H 3.872616 2.146530 3.408463 1.083052 2.157123 31 32 33 34 35 31 C 0.000000 32 H 9.816737 0.000000 33 H 8.447591 3.224075 0.000000 34 H 10.099272 2.650454 1.772628 0.000000 35 H 8.341843 3.058073 4.296650 4.799477 0.000000 36 H 10.060029 2.493723 4.725719 4.556773 1.773801 37 H 9.084985 2.465104 4.848944 4.921429 1.771355 38 H 8.805701 4.057615 2.638008 3.469570 3.534809 39 H 10.684909 4.383431 4.527415 4.536723 3.679292 40 H 13.996728 4.451528 6.201580 4.709070 6.354071 41 H 13.138984 5.850292 6.610718 6.080313 5.615440 42 H 11.898005 4.999157 3.598805 2.564457 6.891954 43 H 6.628801 5.145856 4.689475 5.490303 5.958041 44 H 10.908361 7.055048 4.757878 5.208178 7.182461 45 H 4.580977 6.834143 5.998768 7.212135 6.727648 46 H 4.595233 5.618171 4.539895 6.094218 3.932036 47 H 2.677028 8.954505 7.803006 9.251427 8.238082 48 H 2.677380 8.083498 6.765396 8.429423 6.182600 36 37 38 39 40 36 H 0.000000 37 H 1.768468 0.000000 38 H 4.037995 4.854116 0.000000 39 H 3.322545 4.845786 2.395285 0.000000 40 H 4.810722 6.008493 6.133627 4.947482 0.000000 41 H 4.603236 6.363363 4.784983 2.490342 4.297291 42 H 6.469962 7.248220 4.483045 5.232621 4.948296 43 H 6.827385 5.591273 6.711750 8.423071 9.359997 44 H 7.400088 8.408380 3.660731 4.686112 7.563362 45 H 8.005466 6.705330 7.544353 9.421118 11.197671 46 H 5.626767 5.011464 4.434361 6.152536 9.541146 47 H 9.757795 8.518783 8.917249 10.880196 13.314085 48 H 7.938671 7.275363 6.516341 8.228437 11.973975 41 42 43 44 45 41 H 0.000000 42 H 6.164846 0.000000 43 H 10.539767 7.722869 0.000000 44 H 6.006327 4.174497 9.239168 0.000000 45 H 11.735427 9.350457 2.255929 10.041153 0.000000 46 H 8.594250 8.020504 4.798904 7.306959 4.297660 47 H 13.304031 11.224337 4.694608 11.180183 2.449071 48 H 10.650920 10.163331 6.338429 8.821251 4.955277 46 47 48 46 H 0.000000 47 H 4.954425 0.000000 48 H 2.472664 4.303469 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): 0.2656461 0.0620751 0.0587067 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 3071.7240541298 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 : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-115195.chk" B after Tr= 0.012896 -0.014420 -0.013039 Rot= 0.999999 0.000794 0.000254 -0.000934 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= 42661323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2971. Iteration 1 A*A^-1 deviation from orthogonality is 2.12D-15 for 3176 2932. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2971. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 1286 581. Error on total polarization charges = 0.01880 SCF Done: E(RB3LYP) = -1795.82098951 A.U. after 14 cycles NFock= 14 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 0.000166218 -0.000032866 -0.000384275 2 9 -0.000872509 0.001524757 0.000143599 3 9 -0.001238493 -0.000266800 -0.000295854 4 8 0.000530162 -0.002566211 0.000014838 5 7 -0.000765302 0.000634012 0.000372144 6 7 0.000797072 0.000405013 -0.000465533 7 7 -0.000303756 0.000239551 -0.000638049 8 7 -0.000874782 0.001656643 0.000217939 9 7 0.000235622 0.000048978 -0.000091067 10 6 0.000027096 -0.001343499 -0.000497739 11 6 0.000018839 0.000444165 0.000357079 12 6 0.000701286 -0.000732712 -0.000703627 13 6 -0.000100592 0.000139816 -0.000174359 14 6 0.000151034 0.000406308 0.000085990 15 6 -0.000465141 -0.000004151 0.000377754 16 6 0.000114407 -0.000057865 0.000640219 17 6 0.000244178 0.000654073 0.000836221 18 6 -0.000106324 -0.000235590 -0.000393256 19 6 -0.000514519 0.000016995 -0.000188692 20 6 -0.000748755 -0.000049326 -0.000190829 21 6 0.000742872 -0.000483482 -0.001277016 22 6 -0.000272039 0.000015314 0.000302879 23 6 0.001891582 0.000398429 0.000445968 24 6 -0.000384754 0.000071266 -0.000244129 25 6 -0.000459798 -0.001134683 0.001713017 26 6 0.000014355 -0.000016072 0.000065780 27 6 -0.000148599 -0.000330071 0.000690453 28 6 0.000175029 0.000082767 -0.000153377 29 6 0.000204707 0.000127310 -0.000200138 30 6 0.000063614 -0.000043663 0.000150779 31 6 -0.000241709 -0.000026517 0.000036575 32 1 0.001114312 0.000163605 -0.000589559 33 1 -0.000000302 -0.000026234 0.000333308 34 1 -0.000576744 -0.000291725 0.000412597 35 1 0.000053330 -0.000055047 -0.000333194 36 1 0.000081432 -0.000010271 -0.000062359 37 1 0.000082997 -0.000008632 -0.000035566 38 1 0.001156543 0.001189554 0.000225224 39 1 -0.000347779 -0.000485287 -0.000368830 40 1 0.000068979 -0.000047935 -0.000023395 41 1 0.000131359 0.000012963 0.000035166 42 1 -0.000045113 0.000066244 -0.000128459 43 1 -0.000143995 0.000024958 0.000021373 44 1 -0.000063838 -0.000124397 0.000115395 45 1 0.000041806 0.000043777 -0.000100402 46 1 -0.000058059 0.000054362 -0.000120412 47 1 -0.000052450 -0.000003285 -0.000029155 48 1 -0.000023478 -0.000044539 0.000094972 ------------------------------------------------------------------- Cartesian Forces: Max 0.002566211 RMS 0.000548624 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003229101 RMS 0.000660811 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= 3.28D-04 DEPred=-4.12D-04 R=-7.96D-01 Trust test=-7.96D-01 RLast= 3.58D-01 DXMaxT set to 1.50D-01 ITU= -1 0 Eigenvalues --- 0.00212 0.00230 0.00251 0.00618 0.00692 Eigenvalues --- 0.00931 0.01108 0.01164 0.01341 0.01564 Eigenvalues --- 0.01596 0.01633 0.01695 0.01695 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 0.02199 0.02227 0.02238 Eigenvalues --- 0.02279 0.02284 0.02287 0.02336 0.02439 Eigenvalues --- 0.02461 0.02491 0.02535 0.03514 0.04545 Eigenvalues --- 0.04821 0.04934 0.05379 0.05490 0.05623 Eigenvalues --- 0.05774 0.06295 0.06955 0.09365 0.12758 Eigenvalues --- 0.14876 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 0.16998 Eigenvalues --- 0.17108 0.18355 0.18697 0.21461 0.22025 Eigenvalues --- 0.22319 0.22676 0.23226 0.23594 0.23701 Eigenvalues --- 0.23916 0.23995 0.24507 0.24636 0.24986 Eigenvalues --- 0.24995 0.24996 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25668 0.26525 0.27321 0.28280 Eigenvalues --- 0.28460 0.28614 0.31209 0.32188 0.34499 Eigenvalues --- 0.34570 0.34630 0.34743 0.34950 0.35094 Eigenvalues --- 0.35259 0.35586 0.35624 0.35637 0.35720 Eigenvalues --- 0.35745 0.35792 0.35802 0.36079 0.36106 Eigenvalues --- 0.36230 0.37291 0.40790 0.41384 0.42120 Eigenvalues --- 0.42369 0.42753 0.43154 0.44825 0.45109 Eigenvalues --- 0.46387 0.46420 0.46719 0.46948 0.47349 Eigenvalues --- 0.47617 0.47897 0.48199 0.48455 0.50491 Eigenvalues --- 0.51342 0.52578 0.53230 0.54068 0.56799 Eigenvalues --- 0.60567 0.65466 1.30137 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-1.19300253D-03. DidBck=T Rises=T En-DIIS coefs: 0.42376 0.57624 Iteration 1 RMS(Cart)= 0.07578529 RMS(Int)= 0.00179317 Iteration 2 RMS(Cart)= 0.00315098 RMS(Int)= 0.00000594 Iteration 3 RMS(Cart)= 0.00000577 RMS(Int)= 0.00000514 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000514 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33551 -0.00037 0.00177 -0.00371 -0.00194 3.33357 R2 3.25606 -0.00035 0.00187 -0.00383 -0.00197 3.25409 R3 2.58177 -0.00048 0.00105 -0.00226 -0.00121 2.58056 R4 2.55814 0.00130 -0.00333 0.00699 0.00365 2.56179 R5 2.67782 0.00011 -0.00312 0.00585 0.00274 2.68056 R6 1.84085 0.00095 -0.00001 0.00063 0.00063 1.84148 R7 2.57243 -0.00037 -0.00160 0.00273 0.00113 2.57357 R8 2.75572 0.00144 -0.00085 0.00290 0.00205 2.75777 R9 2.54480 -0.00006 0.00251 -0.00468 -0.00217 2.54262 R10 2.44911 0.00064 -0.00197 0.00397 0.00200 2.45111 R11 2.61389 -0.00026 -0.00174 0.00304 0.00130 2.61519 R12 2.50193 0.00037 0.00098 -0.00161 -0.00062 2.50131 R13 2.50386 -0.00002 -0.00322 0.00593 0.00272 2.50658 R14 2.56628 -0.00063 -0.00155 0.00245 0.00090 2.56719 R15 2.18583 0.00026 -0.00070 0.00136 0.00066 2.18649 R16 2.97638 -0.00060 -0.00132 0.00164 0.00032 2.97670 R17 2.93767 0.00003 -0.00089 0.00169 0.00080 2.93847 R18 2.91783 0.00079 -0.00032 0.00156 0.00124 2.91907 R19 2.90885 0.00007 -0.00043 0.00087 0.00044 2.90929 R20 2.85784 -0.00033 -0.00122 0.00189 0.00067 2.85851 R21 2.06272 -0.00112 0.00095 -0.00287 -0.00192 2.06079 R22 2.06022 0.00005 0.00040 -0.00069 -0.00029 2.05993 R23 2.05479 0.00069 0.00078 -0.00077 0.00001 2.05480 R24 2.63635 0.00066 -0.00043 0.00132 0.00088 2.63723 R25 2.64482 0.00005 -0.00053 0.00103 0.00051 2.64532 R26 2.05770 0.00025 -0.00008 0.00040 0.00032 2.05802 R27 2.06249 -0.00005 0.00018 -0.00038 -0.00020 2.06229 R28 2.06342 0.00003 0.00026 -0.00044 -0.00019 2.06323 R29 2.61682 0.00019 0.00012 -0.00008 0.00004 2.61686 R30 2.63125 0.00025 -0.00006 0.00028 0.00022 2.63147 R31 2.04339 -0.00015 0.00029 -0.00068 -0.00039 2.04301 R32 2.59332 0.00029 0.00033 -0.00042 -0.00009 2.59323 R33 2.78613 -0.00021 -0.00027 0.00029 0.00002 2.78615 R34 2.61789 -0.00039 0.00024 -0.00074 -0.00050 2.61739 R35 2.04435 -0.00004 -0.00016 0.00026 0.00010 2.04444 R36 2.61629 -0.00044 0.00021 -0.00073 -0.00052 2.61577 R37 2.04548 -0.00008 -0.00015 0.00020 0.00006 2.04554 R38 2.03909 -0.00011 0.00025 -0.00056 -0.00032 2.03878 R39 2.03764 -0.00008 -0.00024 0.00037 0.00013 2.03777 R40 2.65519 0.00016 -0.00114 0.00223 0.00109 2.65629 R41 2.65516 -0.00046 -0.00160 0.00261 0.00101 2.65617 R42 2.03969 -0.00017 -0.00029 0.00037 0.00008 2.03977 R43 2.61827 0.00018 0.00043 -0.00067 -0.00023 2.61804 R44 2.04622 -0.00011 0.00050 -0.00102 -0.00053 2.04570 R45 2.62091 0.00025 0.00055 -0.00084 -0.00029 2.62062 R46 2.04350 0.00012 0.00064 -0.00107 -0.00043 2.04307 R47 2.65395 -0.00015 -0.00111 0.00194 0.00083 2.65478 R48 2.04630 -0.00006 0.00013 -0.00029 -0.00017 2.04613 R49 2.65074 -0.00003 -0.00078 0.00142 0.00064 2.65138 R50 2.04667 -0.00011 0.00005 -0.00019 -0.00014 2.04653 R51 2.69924 0.00002 0.00152 -0.00280 -0.00128 2.69796 A1 1.55802 0.00003 -0.00162 0.00300 0.00138 1.55940 A2 1.89194 0.00095 0.00086 0.00044 0.00130 1.89324 A3 2.10224 0.00226 0.00024 0.00267 0.00292 2.10515 A4 1.90503 -0.00048 -0.00082 0.00082 0.00000 1.90503 A5 2.27592 -0.00179 0.00057 -0.00349 -0.00292 2.27300 A6 1.96762 -0.00035 0.00080 -0.00189 -0.00110 1.96652 A7 1.80016 -0.00060 -0.00294 0.00458 0.00164 1.80180 A8 1.80283 -0.00153 -0.00381 0.00472 0.00092 1.80375 A9 1.87659 -0.00285 -0.00343 -0.00021 -0.00364 1.87295 A10 1.90142 0.00216 0.00105 0.00222 0.00327 1.90469 A11 1.92234 0.00084 0.00255 -0.00138 0.00117 1.92351 A12 1.92251 0.00023 -0.00010 -0.00047 -0.00057 1.92195 A13 1.90222 0.00285 0.00087 0.00445 0.00532 1.90754 A14 1.93779 -0.00323 -0.00101 -0.00448 -0.00549 1.93230 A15 1.94882 -0.00028 -0.00234 0.00331 0.00099 1.94981 A16 1.98393 -0.00018 -0.00298 0.00417 0.00120 1.98514 A17 1.85151 0.00046 0.00204 -0.00096 0.00107 1.85258 A18 1.92211 0.00010 -0.00163 0.00198 0.00037 1.92248 A19 1.88841 0.00010 0.00424 -0.00656 -0.00232 1.88608 A20 1.86330 -0.00017 0.00140 -0.00303 -0.00164 1.86166 A21 1.96069 0.00179 0.00045 0.00208 0.00252 1.96321 A22 1.88282 0.00037 0.00352 -0.00113 0.00237 1.88518 A23 1.87675 -0.00147 -0.00168 -0.00348 -0.00516 1.87160 A24 1.89324 -0.00014 -0.00178 0.00643 0.00464 1.89787 A25 1.94653 -0.00076 -0.00156 -0.00143 -0.00299 1.94354 A26 1.90215 0.00023 0.00129 -0.00271 -0.00140 1.90074 A27 2.15360 0.00028 0.00052 -0.00054 -0.00005 2.15355 A28 2.10722 0.00018 -0.00051 0.00123 0.00069 2.10791 A29 2.02223 -0.00045 0.00001 -0.00050 -0.00051 2.02172 A30 1.93100 0.00029 -0.00353 0.00710 0.00357 1.93457 A31 1.93293 0.00006 0.00039 -0.00059 -0.00020 1.93272 A32 1.91428 -0.00002 0.00123 -0.00229 -0.00106 1.91322 A33 1.90048 -0.00019 0.00063 -0.00160 -0.00098 1.89950 A34 1.89599 -0.00013 0.00052 -0.00123 -0.00071 1.89528 A35 1.88825 -0.00002 0.00085 -0.00158 -0.00073 1.88752 A36 1.97589 0.00017 0.00071 -0.00105 -0.00033 1.97556 A37 2.10254 -0.00036 0.00074 -0.00190 -0.00115 2.10138 A38 2.20407 0.00019 -0.00130 0.00263 0.00134 2.20540 A39 2.08489 0.00041 -0.00030 0.00111 0.00080 2.08569 A40 2.03221 -0.00044 0.00031 -0.00119 -0.00089 2.03132 A41 2.16607 0.00003 -0.00001 0.00011 0.00010 2.16617 A42 2.13576 0.00025 -0.00032 0.00098 0.00066 2.13642 A43 2.06112 0.00039 -0.00225 0.00504 0.00278 2.06390 A44 2.08630 -0.00064 0.00256 -0.00602 -0.00347 2.08283 A45 1.99602 0.00012 -0.00032 0.00073 0.00042 1.99644 A46 2.08261 -0.00027 -0.00328 0.00569 0.00241 2.08502 A47 2.20456 0.00015 0.00359 -0.00642 -0.00283 2.20173 A48 2.04386 0.00002 0.00076 -0.00140 -0.00064 2.04323 A49 2.11328 -0.00005 0.00031 -0.00066 -0.00035 2.11294 A50 2.12604 0.00003 -0.00107 0.00205 0.00098 2.12702 A51 2.06554 -0.00006 0.00118 -0.00234 -0.00117 2.06437 A52 2.11977 -0.00009 0.00075 -0.00155 -0.00079 2.11898 A53 2.09787 0.00015 -0.00193 0.00389 0.00196 2.09984 A54 1.92384 0.00126 0.00294 -0.00359 -0.00064 1.92319 A55 2.14762 -0.00055 -0.00061 0.00037 -0.00024 2.14738 A56 2.21171 -0.00071 -0.00233 0.00321 0.00087 2.21258 A57 1.92719 0.00003 0.00042 -0.00080 -0.00037 1.92681 A58 2.10318 -0.00013 0.00026 -0.00073 -0.00046 2.10271 A59 2.25281 0.00010 -0.00068 0.00152 0.00084 2.25365 A60 2.06696 -0.00011 0.00056 -0.00114 -0.00058 2.06637 A61 2.08333 -0.00010 0.00106 -0.00205 -0.00099 2.08234 A62 2.13290 0.00021 -0.00161 0.00319 0.00157 2.13447 A63 2.12071 0.00033 0.00310 -0.00527 -0.00217 2.11854 A64 2.09381 -0.00021 -0.00289 0.00507 0.00218 2.09599 A65 2.06866 -0.00012 -0.00021 0.00020 -0.00001 2.06866 A66 1.99290 0.00135 0.00463 -0.00655 -0.00192 1.99098 A67 2.12865 -0.00064 -0.00189 0.00258 0.00068 2.12933 A68 2.16163 -0.00071 -0.00274 0.00398 0.00124 2.16287 A69 2.11199 0.00007 0.00014 -0.00015 -0.00001 2.11197 A70 2.10064 0.00001 -0.00064 0.00121 0.00057 2.10121 A71 2.07053 -0.00007 0.00049 -0.00105 -0.00055 2.06998 A72 2.11087 0.00011 -0.00080 0.00163 0.00082 2.11169 A73 2.07759 0.00003 -0.00242 0.00456 0.00215 2.07973 A74 2.09473 -0.00014 0.00322 -0.00619 -0.00297 2.09176 A75 2.09281 0.00000 0.00120 -0.00221 -0.00101 2.09180 A76 2.09779 -0.00001 0.00129 -0.00241 -0.00112 2.09668 A77 2.09258 0.00001 -0.00250 0.00462 0.00212 2.09470 A78 2.09348 0.00004 0.00212 -0.00388 -0.00176 2.09173 A79 2.09782 -0.00004 0.00027 -0.00057 -0.00029 2.09753 A80 2.09188 0.00000 -0.00239 0.00444 0.00205 2.09393 A81 2.08855 -0.00009 -0.00245 0.00442 0.00196 2.09051 A82 2.09616 0.00009 0.00083 -0.00141 -0.00058 2.09558 A83 2.09848 -0.00000 0.00162 -0.00300 -0.00138 2.09710 A84 3.14131 -0.00005 -0.00062 0.00023 -0.00040 3.14092 A85 3.14048 0.00003 0.00039 -0.00006 0.00034 3.14082 D1 0.00775 0.00006 0.00057 0.00026 0.00082 0.00857 D2 3.11182 0.00005 0.00511 -0.00815 -0.00304 3.10878 D3 -0.00397 -0.00009 -0.00164 0.00114 -0.00049 -0.00447 D4 3.13310 -0.00005 -0.00090 0.00057 -0.00032 3.13278 D5 -2.76723 0.00154 0.01676 -0.01135 0.00541 -2.76182 D6 -0.68399 0.00138 0.01526 -0.01080 0.00446 -0.67953 D7 1.44536 -0.00068 0.01632 -0.01580 0.00051 1.44588 D8 3.13580 0.00010 -0.00032 0.00171 0.00141 3.13721 D9 -0.00574 0.00020 0.00289 -0.00211 0.00079 -0.00495 D10 -1.02365 -0.00056 0.00073 -0.00476 -0.00403 -1.02769 D11 1.06213 0.00058 0.00110 0.00372 0.00482 1.06695 D12 3.11133 0.00026 0.00357 -0.00188 0.00169 3.11302 D13 2.11788 -0.00068 -0.00326 -0.00002 -0.00328 2.11460 D14 -2.07952 0.00046 -0.00289 0.00846 0.00558 -2.07395 D15 -0.03033 0.00014 -0.00042 0.00286 0.00245 -0.02788 D16 0.00231 -0.00025 -0.00309 0.00173 -0.00136 0.00095 D17 -3.13420 -0.00010 -0.00330 0.00426 0.00096 -3.13324 D18 -3.13922 -0.00014 0.00054 -0.00260 -0.00205 -3.14127 D19 0.00744 0.00001 0.00033 -0.00007 0.00027 0.00772 D20 -0.00927 -0.00001 0.00067 -0.00158 -0.00090 -0.01017 D21 -3.11074 0.00002 -0.00423 0.00753 0.00330 -3.10744 D22 0.00623 -0.00006 -0.00202 0.00255 0.00053 0.00676 D23 -3.13418 0.00001 -0.00005 0.00049 0.00044 -3.13374 D24 0.00747 -0.00007 -0.00183 0.00182 -0.00000 0.00747 D25 -3.13889 -0.00004 -0.00182 0.00273 0.00090 -3.13799 D26 0.00211 0.00019 0.00183 -0.00056 0.00127 0.00338 D27 3.13840 0.00003 0.00206 -0.00323 -0.00116 3.13723 D28 -0.00618 -0.00007 0.00005 -0.00083 -0.00078 -0.00697 D29 3.14028 -0.00011 0.00005 -0.00176 -0.00171 3.13857 D30 -0.93241 0.00024 0.03256 -0.04277 -0.01021 -0.94261 D31 1.25512 0.00001 0.02613 -0.03405 -0.00793 1.24719 D32 -2.98595 -0.00001 0.02750 -0.03609 -0.00859 -2.99454 D33 -3.00213 -0.00081 0.03337 -0.04505 -0.01167 -3.01380 D34 -0.81460 -0.00105 0.02694 -0.03633 -0.00940 -0.82400 D35 1.22752 -0.00106 0.02831 -0.03837 -0.01005 1.21746 D36 1.15108 0.00120 0.03412 -0.04207 -0.00795 1.14313 D37 -2.94458 0.00097 0.02769 -0.03335 -0.00567 -2.95024 D38 -0.90246 0.00095 0.02906 -0.03539 -0.00633 -0.90879 D39 1.08871 0.00234 0.03892 0.01419 0.05311 1.14182 D40 -0.99098 0.00088 0.03545 0.01009 0.04553 -0.94545 D41 -3.08597 0.00116 0.03596 0.01015 0.04611 -3.03986 D42 -3.14004 0.00030 0.03533 0.01497 0.05031 -3.08973 D43 1.06345 -0.00116 0.03186 0.01087 0.04272 1.10618 D44 -1.03154 -0.00088 0.03237 0.01093 0.04330 -0.98824 D45 -1.03125 0.00191 0.03569 0.01730 0.05300 -0.97825 D46 -3.11095 0.00046 0.03222 0.01320 0.04542 -3.06553 D47 1.07725 0.00074 0.03273 0.01326 0.04600 1.12325 D48 3.09977 0.00078 0.06020 0.04368 0.10389 -3.07953 D49 -0.02314 0.00014 0.05866 0.03106 0.08972 0.06658 D50 1.04496 0.00205 0.06236 0.04210 0.10445 1.14941 D51 -2.07795 0.00141 0.06082 0.02947 0.09029 -1.98767 D52 -1.07575 0.00194 0.06255 0.04261 0.10516 -0.97058 D53 2.08452 0.00130 0.06102 0.02998 0.09100 2.17553 D54 1.13668 -0.00031 -0.00673 0.00677 0.00004 1.13672 D55 -0.97235 -0.00030 -0.00543 0.00445 -0.00098 -0.97332 D56 -3.05524 -0.00030 -0.00751 0.00824 0.00073 -3.05451 D57 -1.08468 0.00006 0.00020 -0.00280 -0.00259 -1.08728 D58 3.08948 0.00007 0.00150 -0.00512 -0.00361 3.08586 D59 1.00659 0.00007 -0.00058 -0.00133 -0.00191 1.00468 D60 -3.11528 0.00016 -0.00301 0.00350 0.00049 -3.11479 D61 1.05888 0.00017 -0.00171 0.00118 -0.00053 1.05835 D62 -1.02401 0.00017 -0.00379 0.00497 0.00118 -1.02284 D63 1.92590 0.00028 -0.00013 0.00246 0.00233 1.92823 D64 -1.25848 0.00026 0.00510 -0.00723 -0.00213 -1.26061 D65 -2.15559 -0.00015 -0.00683 0.01172 0.00489 -2.15070 D66 0.94322 -0.00017 -0.00161 0.00204 0.00043 0.94365 D67 -0.10934 -0.00008 -0.00186 0.00325 0.00140 -0.10794 D68 2.98947 -0.00010 0.00337 -0.00643 -0.00306 2.98641 D69 0.00526 0.00069 0.00472 -0.00162 0.00311 0.00837 D70 -3.13024 -0.00026 -0.00002 -0.00683 -0.00685 -3.13709 D71 3.12901 0.00131 0.00618 0.01046 0.01664 -3.13754 D72 -0.00649 0.00036 0.00144 0.00525 0.00669 0.00019 D73 3.13094 0.00017 -0.00047 0.00614 0.00567 3.13661 D74 -0.00558 0.00055 0.00216 0.00761 0.00979 0.00421 D75 0.00668 -0.00043 -0.00190 -0.00557 -0.00747 -0.00079 D76 -3.12984 -0.00005 0.00073 -0.00410 -0.00335 -3.13319 D77 -3.13329 -0.00098 -0.00474 -0.00671 -0.01145 3.13844 D78 0.00775 -0.00081 -0.00388 -0.00529 -0.00917 -0.00142 D79 0.00237 -0.00005 -0.00012 -0.00164 -0.00177 0.00060 D80 -3.13977 0.00012 0.00074 -0.00022 0.00051 -3.13926 D81 -0.00290 0.00021 0.00106 0.00240 0.00346 0.00056 D82 3.14050 0.00022 0.00077 0.00270 0.00346 -3.13922 D83 3.13356 -0.00018 -0.00164 0.00093 -0.00069 3.13287 D84 -0.00623 -0.00016 -0.00193 0.00123 -0.00068 -0.00691 D85 -0.00020 0.00010 0.00241 -0.00230 0.00010 -0.00009 D86 -3.13678 0.00006 0.00158 -0.00166 -0.00008 -3.13686 D87 3.14012 0.00003 0.00026 -0.00007 0.00020 3.14032 D88 0.00354 -0.00002 -0.00057 0.00057 0.00001 0.00355 D89 -3.02144 -0.00006 0.00043 -0.00197 -0.00154 -3.02298 D90 0.12188 -0.00006 0.00013 -0.00156 -0.00143 0.12045 D91 0.12148 0.00003 0.00267 -0.00430 -0.00163 0.11985 D92 -3.01838 0.00002 0.00237 -0.00390 -0.00153 -3.01991 D93 -3.14119 -0.00001 -0.00035 0.00063 0.00029 -3.14090 D94 0.00192 -0.00020 -0.00084 -0.00195 -0.00278 -0.00086 D95 0.00095 -0.00019 -0.00121 -0.00080 -0.00201 -0.00106 D96 -3.13912 -0.00037 -0.00170 -0.00338 -0.00508 3.13899 D97 3.14148 -0.00007 -0.00011 -0.00103 -0.00114 3.14034 D98 -0.00165 0.00012 0.00039 0.00157 0.00196 0.00031 D99 -0.00190 -0.00008 0.00018 -0.00134 -0.00115 -0.00305 D100 3.13816 0.00011 0.00067 0.00127 0.00195 3.14011 D101 -3.13506 -0.00001 0.00009 -0.00025 -0.00016 -3.13523 D102 0.01424 -0.00000 0.00105 -0.00196 -0.00092 0.01332 D103 0.00483 0.00000 0.00038 -0.00065 -0.00027 0.00456 D104 -3.12906 0.00000 0.00134 -0.00236 -0.00102 -3.13008 D105 3.13613 0.00000 -0.00031 0.00059 0.00028 3.13641 D106 -0.00449 0.00001 -0.00059 0.00126 0.00067 -0.00381 D107 -0.00379 -0.00000 -0.00060 0.00099 0.00039 -0.00340 D108 3.13879 0.00001 -0.00088 0.00166 0.00078 3.13957 D109 -0.00259 0.00000 0.00001 -0.00000 0.00001 -0.00259 D110 -3.14024 0.00000 0.00042 -0.00070 -0.00028 -3.14051 D111 3.13142 0.00000 -0.00094 0.00169 0.00075 3.13217 D112 -0.00622 0.00000 -0.00053 0.00099 0.00047 -0.00576 D113 0.00053 0.00001 0.00043 -0.00067 -0.00024 0.00028 D114 -3.13965 -0.00000 -0.00008 0.00013 0.00005 -3.13960 D115 3.14113 -0.00000 0.00071 -0.00135 -0.00064 3.14050 D116 0.00096 -0.00001 0.00020 -0.00055 -0.00035 0.00061 D117 -0.00076 0.00000 -0.00018 0.00033 0.00014 -0.00062 D118 3.14131 0.00001 0.00038 -0.00056 -0.00018 3.14113 D119 3.13689 -0.00000 -0.00059 0.00101 0.00042 3.13731 D120 -0.00422 0.00000 -0.00003 0.00012 0.00009 -0.00413 D121 0.00179 -0.00000 -0.00003 0.00001 -0.00003 0.00176 D122 -3.14029 -0.00001 -0.00060 0.00090 0.00030 -3.13999 D123 -3.14122 0.00000 0.00048 -0.00079 -0.00032 -3.14153 D124 -0.00011 -0.00000 -0.00008 0.00009 0.00001 -0.00009 Item Value Threshold Converged? Maximum Force 0.003229 0.000450 NO RMS Force 0.000661 0.000300 NO Maximum Displacement 0.465623 0.001800 NO RMS Displacement 0.076492 0.001200 NO Predicted change in Energy=-6.403607D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.772007 -1.687066 2.570311 2 9 0 -3.614421 -1.091764 1.757572 3 9 0 -7.041506 -1.218092 -1.443628 4 8 0 -0.912648 0.311303 -1.283966 5 7 0 -2.168019 2.087132 0.722818 6 7 0 1.566721 -1.006445 0.224774 7 7 0 -1.831425 2.830121 -0.367764 8 7 0 -3.503295 3.824103 0.764229 9 7 0 8.721606 0.898166 -1.640961 10 6 0 -1.588426 -0.192655 -0.143145 11 6 0 -0.884406 -1.542782 0.260308 12 6 0 -1.471748 0.838325 1.015044 13 6 0 -3.070119 -0.470479 -0.480074 14 6 0 -0.818553 -2.526395 -0.922200 15 6 0 0.491587 -1.356459 0.860360 16 6 0 -4.003667 -0.904484 0.462117 17 6 0 -3.552712 -0.299066 -1.782873 18 6 0 2.680763 -0.962761 1.044639 19 6 0 -5.333626 -1.162870 0.175645 20 6 0 -4.879795 -0.545074 -2.125550 21 6 0 -3.167195 2.700171 1.383270 22 6 0 2.436086 -1.302007 2.351615 23 6 0 -5.744639 -0.973794 -1.133444 24 6 0 3.984056 -0.571714 0.476948 25 6 0 -2.663078 3.857804 -0.302737 26 6 0 5.165397 -0.648861 1.234789 27 6 0 4.065238 -0.107755 -0.847372 28 6 0 6.384884 -0.272283 0.695907 29 6 0 5.280357 0.270744 -1.398155 30 6 0 6.450744 0.191925 -0.628392 31 6 0 7.704934 0.581747 -1.188191 32 1 0 -1.506505 -1.988880 1.036987 33 1 0 -0.418251 1.068938 1.173822 34 1 0 -1.889419 0.445129 1.938779 35 1 0 -0.183609 -2.135867 -1.716165 36 1 0 -1.815036 -2.711414 -1.326870 37 1 0 -0.406583 -3.479246 -0.583952 38 1 0 -1.080123 1.269400 -1.343888 39 1 0 -2.860581 0.028575 -2.546032 40 1 0 -6.016114 -1.495941 0.946179 41 1 0 -5.235226 -0.409213 -3.138916 42 1 0 -3.602306 2.306515 2.288635 43 1 0 3.121005 -1.343681 3.183461 44 1 0 -2.657008 4.646126 -1.040042 45 1 0 5.139296 -1.011927 2.254293 46 1 0 3.163206 -0.046069 -1.440171 47 1 0 7.286267 -0.338448 1.292159 48 1 0 5.327484 0.628080 -2.419393 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.500631 0.000000 3 F 8.796740 4.691328 0.000000 4 O 4.656929 4.303385 6.318817 0.000000 5 N 5.128504 3.642550 6.274462 2.959173 0.000000 6 N 2.568338 5.403793 8.770971 3.187479 4.875094 7 N 5.984574 4.803884 6.685092 2.833377 1.361873 8 N 7.205076 5.016455 6.543493 4.821444 2.191289 9 N 9.360254 12.949417 15.905760 9.658711 11.206472 10 C 3.894580 2.919894 5.699023 1.418492 2.506641 11 C 2.846162 3.146141 6.396773 2.413132 3.877867 12 C 3.718991 2.977858 6.426206 2.424003 1.459352 13 C 5.054391 2.385230 4.154428 2.431483 2.966834 14 C 3.928357 4.129918 6.380336 2.862212 5.080529 15 C 1.764049 4.211217 7.878769 3.058012 4.353244 16 C 5.278635 1.365574 3.599817 3.752511 3.519564 17 C 6.291260 3.628627 3.623725 2.755249 3.726902 18 C 2.548655 6.336738 10.038883 4.467464 5.737255 19 C 6.579359 2.337353 2.354135 4.883514 4.569790 20 C 7.436271 4.120520 2.364522 4.144865 4.732382 21 C 6.014501 3.836519 6.193094 4.231291 1.345499 22 C 1.721991 6.083232 10.209587 5.199445 5.944495 23 C 7.529491 3.593010 1.355640 5.002226 5.060354 24 C 3.992923 7.723166 11.210238 5.278091 6.706559 25 C 7.127398 5.445011 6.799778 4.074861 2.105262 26 C 4.707798 8.806513 12.510253 6.648960 7.843900 27 C 5.002014 8.168914 11.178020 5.014535 6.792386 28 C 6.084356 10.088844 13.628651 7.583827 8.872413 29 C 6.317195 9.535833 12.411568 6.194190 7.954627 30 C 6.783094 10.423446 13.590201 7.393481 8.927522 31 C 8.206054 11.815496 14.858067 8.622356 10.168251 32 H 2.762932 2.401534 6.114229 3.321194 4.141276 33 H 3.310960 3.901909 7.479910 2.619000 2.074080 34 H 3.468181 2.317435 6.383650 3.370174 2.062123 35 H 4.414578 4.992742 6.924402 2.589775 5.265001 36 H 4.788539 3.921076 5.436877 3.154831 5.229900 37 H 3.814494 4.633900 7.062158 3.887722 5.982881 38 H 5.243285 4.649388 6.460313 0.974468 2.474566 39 H 6.505082 4.510481 4.499956 2.338203 3.924624 40 H 6.982329 2.567070 2.615303 5.855343 5.262712 41 H 8.385406 5.202738 2.605942 4.758641 5.527430 42 H 5.929810 3.439545 6.179056 4.896796 2.134735 43 H 2.451868 6.889310 11.167022 6.242374 6.767497 44 H 8.056185 6.454972 7.333195 4.678994 3.145670 45 H 4.430450 8.768162 12.731420 7.134160 8.083714 46 H 4.949209 7.566720 10.271796 4.094471 6.136043 47 H 6.774070 10.936594 14.613124 8.618631 9.777071 48 H 7.142088 10.018112 12.544018 6.350495 8.257414 6 7 8 9 10 6 N 0.000000 7 N 5.159238 0.000000 8 N 7.023551 2.250457 0.000000 9 N 7.635502 10.803700 12.798213 0.000000 10 C 3.279111 3.040835 4.541409 10.475213 0.000000 11 C 2.509371 4.518141 5.992993 10.092002 1.575202 12 C 3.641428 2.451280 3.620077 10.533869 1.554972 13 C 4.720631 3.527171 4.492144 11.927516 1.544708 14 C 3.052102 5.479560 7.097937 10.161637 2.577979 15 C 1.297071 4.942886 6.542671 8.892308 2.586100 16 C 5.576374 4.399388 4.764575 13.023250 2.589678 17 C 5.544333 3.841507 4.846720 12.333385 2.560947 18 C 1.383899 6.061408 7.825297 6.867844 4.497762 19 C 6.902295 5.338978 5.344759 14.321225 3.881942 20 C 6.877096 4.875891 5.416205 13.686339 3.858399 21 C 6.122996 2.206194 1.326424 12.399064 3.631928 22 C 2.316593 6.533081 8.004564 7.764611 4.863248 23 C 7.436518 5.510833 5.625353 14.595686 4.343383 24 C 2.469026 6.790128 8.687126 5.393557 5.619676 25 C 6.467642 1.323635 1.358497 11.838975 4.193634 26 C 3.754793 7.976654 9.766016 4.828028 6.908035 27 C 2.863516 6.605435 8.679830 4.829433 5.697987 28 C 4.896494 8.846697 10.703323 3.505877 8.017731 29 C 4.249259 7.628208 9.718786 3.506395 6.997854 30 C 5.100751 8.696110 10.687142 2.584741 8.062978 31 C 6.495882 9.832112 11.830013 1.157041 9.383941 32 H 3.327099 5.030076 6.152425 10.959959 2.150778 33 H 3.024570 2.734102 4.156464 9.564997 2.166871 34 H 4.121867 3.318386 3.924490 11.207749 2.198129 35 H 2.847190 5.403195 7.259057 9.408181 2.867747 36 H 4.092774 5.623945 7.066533 11.142196 2.792258 37 H 3.265380 6.471864 8.046498 10.178547 3.520333 38 H 3.827003 1.988247 4.103953 9.813255 1.959020 39 H 5.324437 3.694952 5.077099 11.649996 2.727854 40 H 7.632785 6.160591 5.886445 15.153396 4.742320 41 H 7.611674 5.455129 6.012910 14.097740 4.724478 42 H 6.477196 3.235218 2.153298 13.011686 4.026800 43 H 3.359071 7.386365 8.742999 7.724484 5.879618 44 H 7.168766 2.105094 2.155764 11.995048 5.035881 45 H 4.108804 8.380183 10.015082 5.626224 7.188961 46 H 2.498625 5.862496 8.017471 5.641605 4.927653 47 H 5.856513 9.794258 11.576709 3.491791 8.991192 48 H 4.879204 7.765832 9.916283 3.492702 7.326986 11 12 13 14 15 11 C 0.000000 12 C 2.565983 0.000000 13 C 2.544669 2.550125 0.000000 14 C 1.539531 3.937121 3.080880 0.000000 15 C 1.512658 2.948845 3.907362 2.502546 0.000000 16 C 3.190289 3.123096 1.395563 3.832999 4.535437 17 C 3.583472 3.667753 1.399844 3.630066 4.945818 18 C 3.696218 4.526382 5.969902 4.307971 2.231915 19 C 4.466214 4.429840 2.456184 4.842557 5.868511 20 C 4.759293 4.836518 2.447056 4.676256 6.198851 21 C 4.947203 2.544917 3.678925 6.176432 5.487838 22 C 3.931565 4.651731 6.247255 4.775946 2.451098 23 C 5.088041 5.114428 2.798799 5.169286 6.558369 24 C 4.969087 5.660703 7.119517 5.370609 3.600023 25 C 5.713757 3.503294 4.350996 6.674130 6.204292 26 C 6.192643 6.805270 8.414054 6.632148 4.741876 27 C 5.271169 5.917928 7.154005 5.450397 4.152901 28 C 7.392326 7.941156 9.529916 7.719378 5.994450 29 C 6.636541 7.192816 8.433430 6.726606 5.539043 30 C 7.589691 8.116933 9.545031 7.766483 6.334463 31 C 8.965964 9.440951 10.849441 9.076405 7.745035 32 H 1.090524 2.827504 2.655542 2.144905 2.103218 33 H 2.805867 1.090068 3.483903 4.180906 2.609332 34 H 2.789105 1.087354 2.843104 4.261680 3.174570 35 H 2.179291 4.238470 3.554347 1.089057 2.775220 36 H 2.179657 4.266504 2.704457 1.091315 3.455487 37 H 2.165868 4.725758 4.019689 1.091813 2.720105 38 H 3.243472 2.429765 2.780905 3.828093 3.771487 39 H 3.774914 3.907149 2.135683 3.651655 4.975827 40 H 5.177552 5.109286 3.429964 5.618480 6.509761 41 H 5.636429 5.742430 3.429414 5.376178 7.048962 42 H 5.130125 2.883902 3.957356 6.435508 5.676029 43 H 4.962639 5.527799 7.246654 5.811660 3.508675 44 H 6.567771 4.486376 5.163707 7.405327 7.039617 45 H 6.367320 6.976036 8.669742 6.919515 4.864458 46 H 4.638419 5.319119 6.321096 4.719610 3.761264 47 H 8.323163 8.841064 10.507758 8.682086 6.884074 48 H 7.104999 7.620310 8.688356 7.068668 6.170987 16 17 18 19 20 16 C 0.000000 17 C 2.368517 0.000000 18 C 6.710017 6.876883 0.000000 19 C 1.384782 2.784530 8.063847 0.000000 20 C 2.755503 1.392514 8.208934 2.425518 0.000000 21 C 3.813364 4.378185 6.908716 4.590737 5.077049 22 C 6.722993 7.346127 1.372276 8.069859 8.610462 23 C 2.362541 2.383602 8.702388 1.385062 1.384207 24 C 7.994665 7.872992 1.474369 9.341277 9.238049 25 C 5.006153 4.501313 7.321879 5.706825 5.255646 26 C 9.205113 9.232230 2.511593 10.564823 10.592853 27 C 8.213206 7.677559 2.495498 9.513069 9.046469 28 C 10.410395 10.242113 3.784031 11.763813 11.615852 29 C 9.541220 8.859786 3.774476 10.825375 10.218774 30 C 10.568161 10.081817 4.283117 11.889211 11.452762 31 C 11.917371 11.307699 5.710808 13.225271 12.669797 32 H 2.782482 3.872214 4.311171 4.008872 4.844099 33 H 4.154049 4.520877 3.707881 5.489830 5.778950 34 H 2.910675 4.143798 4.864998 4.190091 5.142141 35 H 4.566624 3.837857 4.147631 5.572105 4.975177 36 H 3.354933 3.007803 5.375318 4.127471 3.837143 37 H 4.545622 4.631316 4.303104 5.497122 5.567362 38 H 4.066267 2.960825 4.983158 5.130030 4.282618 39 H 3.350552 1.081112 6.676987 3.865620 2.140818 40 H 2.152691 3.866340 8.713761 1.081872 3.410409 41 H 3.837899 2.163755 8.970586 3.400588 1.082451 42 H 3.715881 4.834117 7.191150 4.415748 5.408194 43 H 7.639343 8.384164 2.216636 8.975547 9.635153 44 H 5.905865 5.080257 8.018560 6.510501 5.750449 45 H 9.317575 9.610301 2.740450 10.678280 10.944549 46 H 7.464559 6.729413 2.692091 8.720910 8.087559 47 H 11.334548 11.266803 4.654214 12.695984 12.638691 48 H 9.885456 8.951125 4.640628 11.117599 10.278676 21 22 23 24 25 21 C 0.000000 22 C 6.953551 0.000000 23 C 5.145394 8.898180 0.000000 24 C 7.916252 2.538487 9.869272 0.000000 25 C 2.106388 7.724682 5.790547 8.025767 0.000000 26 C 8.981657 3.020437 11.168840 1.405646 9.162917 27 C 8.072688 3.783370 9.852184 1.405585 7.828954 28 C 10.027471 4.403942 12.286739 2.429316 9.996026 29 C 9.219522 4.962277 11.098175 2.430255 8.784367 30 C 10.141146 5.218214 12.261376 2.808820 9.828860 31 C 11.371162 6.621141 13.539339 4.236518 10.909274 32 H 4.986481 4.212370 4.868567 5.698093 6.108701 33 H 3.203355 3.893047 6.153587 4.749493 3.872628 34 H 2.650757 4.683259 5.129777 6.137478 4.155633 35 H 6.472677 4.909680 5.710957 4.962434 6.638497 36 H 6.201487 5.795663 4.300990 6.439064 6.702436 37 H 7.048130 4.630193 5.922337 5.371867 7.681351 38 H 3.720265 5.712495 5.180146 5.687799 3.207738 39 H 4.761391 7.335671 3.364214 7.506518 4.442339 40 H 5.090652 8.570445 2.161289 10.053744 6.439350 41 H 5.864740 9.475866 2.144801 9.904344 5.733000 42 H 1.078875 7.034740 5.201984 8.313802 3.162887 43 H 7.689921 1.078341 9.867732 2.943808 8.524356 44 H 3.149520 8.533653 6.412932 8.580842 1.079402 45 H 9.139811 2.720471 11.399046 2.165023 9.546189 46 H 7.455711 4.060015 8.961275 2.150684 7.104898 47 H 10.886523 5.057189 13.269956 3.409338 10.915205 48 H 9.534851 5.903214 11.261064 3.410732 8.874708 26 27 28 29 30 26 C 0.000000 27 C 2.416307 0.000000 28 C 1.385407 2.790975 0.000000 29 C 2.791287 1.386773 2.428982 0.000000 30 C 2.414639 2.414208 1.404847 1.403051 0.000000 31 C 3.719472 3.720075 2.453920 2.453442 1.427700 32 H 6.808014 6.175254 8.083135 7.556277 8.417079 33 H 5.842233 5.056828 6.950534 6.302882 7.155434 34 H 7.173761 6.597443 8.397827 7.910198 8.729994 35 H 6.287383 4.787561 7.241280 5.978949 7.114528 36 H 7.716389 6.448765 8.790886 7.696944 8.788650 37 H 6.508906 5.606560 7.618836 6.860513 7.778329 38 H 7.023947 5.349563 7.890747 6.438631 7.641129 39 H 8.897744 7.132391 9.802006 8.225032 9.508144 40 H 11.217264 10.333321 12.463736 11.671646 12.678750 41 H 11.285375 9.583354 12.237303 10.680359 11.967706 42 H 9.312221 8.628700 10.436999 9.830487 10.679155 43 H 2.908545 4.320498 4.241311 5.316048 5.289184 44 H 9.716058 8.235599 10.438395 9.070501 10.146946 45 H 1.082537 3.404622 2.127705 3.873696 3.388072 46 H 3.395223 1.081146 3.872107 2.141136 3.394633 47 H 2.144234 3.873738 1.082768 3.410657 2.160535 48 H 3.874261 2.146153 3.410843 1.082977 2.158618 31 32 33 34 35 31 C 0.000000 32 H 9.818867 0.000000 33 H 8.473641 3.248580 0.000000 34 H 10.091987 2.623786 1.771618 0.000000 35 H 8.360220 3.058023 4.321789 4.788522 0.000000 36 H 10.074421 2.490997 4.742945 4.542440 1.773234 37 H 9.091395 2.461395 4.876052 4.895273 1.770957 38 H 8.813304 4.057925 2.610962 3.479983 3.540928 39 H 10.666763 4.329165 4.569972 4.607624 3.541140 40 H 14.040636 4.537378 6.161695 4.667185 6.443267 41 H 13.123836 5.816947 6.632336 6.140627 5.524888 42 H 11.954782 4.940589 3.593412 2.553652 6.889170 43 H 6.620499 5.141740 4.731355 5.463829 5.962748 44 H 11.131530 7.047057 4.765449 5.206817 7.250536 45 H 4.579628 6.826635 6.031895 7.185082 6.735064 46 H 4.591834 5.631787 4.571984 6.098163 3.955325 47 H 2.678465 8.949966 7.832902 9.231757 8.251047 48 H 2.677736 8.093112 6.791099 8.432723 6.205327 36 37 38 39 40 36 H 0.000000 37 H 1.767833 0.000000 38 H 4.048118 4.856006 0.000000 39 H 3.176013 4.709212 2.480892 0.000000 40 H 4.928811 6.143422 6.103730 4.947431 0.000000 41 H 4.503481 6.266478 4.827498 2.486384 4.298693 42 H 6.437843 7.206902 4.542272 5.395662 4.699715 43 H 6.824829 5.585510 6.706308 8.395806 9.408271 44 H 7.411112 8.443584 3.739140 4.861196 7.276926 45 H 8.004731 6.700751 7.538736 9.387428 11.242268 46 H 5.647990 5.026252 4.443599 6.124909 9.594618 47 H 9.763401 8.518471 8.917983 10.854720 13.357127 48 H 7.959988 7.288243 6.528816 8.210960 12.021471 41 42 43 44 45 41 H 0.000000 42 H 6.284895 0.000000 43 H 10.520090 7.702439 0.000000 44 H 6.050531 4.177016 9.332803 0.000000 45 H 11.708146 9.350339 2.246533 10.180794 0.000000 46 H 8.576203 8.075320 4.802452 7.486768 4.299637 47 H 13.282591 11.249437 4.683687 11.364588 2.447195 48 H 10.637882 10.233466 6.336274 9.044303 4.956650 46 47 48 46 H 0.000000 47 H 4.954871 0.000000 48 H 2.469302 4.306580 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): 0.2695546 0.0613749 0.0585414 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 3070.8638453497 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 : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.03D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.02D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-115195.chk" B after Tr= -0.005028 0.015577 0.003010 Rot= 0.999999 -0.000761 -0.000089 0.000766 Ang= -0.12 deg. ExpMin= 3.60D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42322608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 937. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3551 234. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2904. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 3408 3192. Error on total polarization charges = 0.01882 SCF Done: E(RB3LYP) = -1795.82143126 A.U. after 13 cycles NFock= 13 Conv=0.81D-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 -0.000362983 -0.000102428 0.000031072 2 9 0.000264411 -0.000438453 -0.000130195 3 9 -0.000120003 -0.000080982 0.000027190 4 8 0.000211306 -0.000234562 0.000339227 5 7 0.000551902 0.000758803 -0.001075386 6 7 0.000507696 0.000279252 0.000155013 7 7 0.001250720 -0.001560831 -0.001188306 8 7 -0.001322656 0.000913024 0.000873345 9 7 -0.000439450 -0.000141316 0.000187794 10 6 -0.000127199 -0.000004135 0.000147973 11 6 -0.000246972 0.000912391 -0.000710700 12 6 0.000507261 -0.000165858 -0.000294269 13 6 -0.000159823 0.000531503 -0.000065475 14 6 0.000084628 0.000187330 0.000105006 15 6 0.000438703 0.000322516 0.000045183 16 6 0.000308659 0.000030083 0.000065367 17 6 0.000355169 -0.000207784 0.000329433 18 6 -0.000351675 -0.000140691 -0.000771655 19 6 -0.000408414 -0.000061087 -0.000352425 20 6 -0.000371019 -0.000128352 0.000117000 21 6 0.000247497 0.001613601 -0.001766176 22 6 -0.000296243 0.000010303 0.000300161 23 6 0.000255293 0.000116946 0.000054285 24 6 -0.000126067 0.000145191 -0.000438921 25 6 -0.000421086 -0.002264136 0.002775902 26 6 -0.000251195 0.000127120 -0.000421519 27 6 -0.000381554 -0.000457778 0.000959506 28 6 -0.000289828 0.000157909 -0.000558112 29 6 0.000378687 -0.000116044 0.000643453 30 6 0.000078035 -0.000018091 0.000114895 31 6 0.000952397 0.000275265 -0.000385204 32 1 -0.000731701 -0.000117605 0.000524317 33 1 0.000268439 -0.000140487 -0.000124480 34 1 -0.000018249 -0.000018744 0.000060650 35 1 0.000100105 0.000163844 -0.000043271 36 1 0.000041344 -0.000006042 0.000028673 37 1 0.000162407 -0.000066546 -0.000046277 38 1 -0.000154288 -0.000221533 0.000341062 39 1 0.000186010 0.000021328 0.000024686 40 1 0.000048033 0.000036272 -0.000089948 41 1 0.000025464 0.000001832 0.000144322 42 1 -0.000235101 0.000215947 -0.000047372 43 1 -0.000178968 0.000043802 -0.000069066 44 1 -0.000049184 -0.000098664 0.000235307 45 1 -0.000017067 -0.000046669 0.000019680 46 1 -0.000405897 -0.000075652 0.000023161 47 1 0.000102274 0.000076780 -0.000203491 48 1 0.000140180 -0.000026569 0.000108586 ------------------------------------------------------------------- Cartesian Forces: Max 0.002775902 RMS 0.000532383 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002476103 RMS 0.000440626 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= -4.42D-04 DEPred=-6.40D-04 R= 6.90D-01 TightC=F SS= 1.41D+00 RLast= 2.82D-01 DXNew= 2.5227D-01 8.4692D-01 Trust test= 6.90D-01 RLast= 2.82D-01 DXMaxT set to 2.52D-01 ITU= 1 -1 0 Eigenvalues --- 0.00227 0.00250 0.00289 0.00618 0.00759 Eigenvalues --- 0.00927 0.01106 0.01172 0.01400 0.01571 Eigenvalues --- 0.01599 0.01632 0.01695 0.01695 0.01753 Eigenvalues --- 0.01925 0.02042 0.02053 0.02113 0.02118 Eigenvalues --- 0.02137 0.02141 0.02154 0.02156 0.02161 Eigenvalues --- 0.02186 0.02195 0.02207 0.02227 0.02237 Eigenvalues --- 0.02279 0.02284 0.02287 0.02336 0.02439 Eigenvalues --- 0.02490 0.02521 0.02577 0.03559 0.04622 Eigenvalues --- 0.04817 0.04963 0.05388 0.05469 0.05628 Eigenvalues --- 0.05856 0.06360 0.06895 0.09388 0.12826 Eigenvalues --- 0.14422 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 0.16089 0.16958 Eigenvalues --- 0.17162 0.18413 0.19305 0.21789 0.22119 Eigenvalues --- 0.22537 0.22706 0.23257 0.23644 0.23867 Eigenvalues --- 0.23937 0.24353 0.24622 0.24807 0.24987 Eigenvalues --- 0.24999 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25341 0.26232 0.27207 0.28211 0.28290 Eigenvalues --- 0.28598 0.30106 0.31523 0.31975 0.34567 Eigenvalues --- 0.34619 0.34735 0.34833 0.34978 0.35100 Eigenvalues --- 0.35300 0.35568 0.35625 0.35636 0.35723 Eigenvalues --- 0.35786 0.35799 0.35832 0.36072 0.36134 Eigenvalues --- 0.36251 0.37221 0.40859 0.41396 0.41960 Eigenvalues --- 0.42241 0.42727 0.43157 0.44977 0.45266 Eigenvalues --- 0.46343 0.46440 0.46631 0.47053 0.47396 Eigenvalues --- 0.47644 0.48014 0.48205 0.48874 0.50728 Eigenvalues --- 0.50955 0.52397 0.52681 0.54133 0.58241 Eigenvalues --- 0.60781 0.65249 1.30083 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 1 RFO step: Lambda=-2.09797417D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.37607 0.20151 0.42241 Iteration 1 RMS(Cart)= 0.03439281 RMS(Int)= 0.00021767 Iteration 2 RMS(Cart)= 0.00040166 RMS(Int)= 0.00000341 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000341 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33357 -0.00019 0.00251 -0.00288 -0.00038 3.33319 R2 3.25409 0.00001 0.00260 -0.00254 0.00006 3.25415 R3 2.58056 0.00001 0.00153 -0.00154 -0.00002 2.58054 R4 2.56179 0.00012 -0.00472 0.00489 0.00017 2.56195 R5 2.68056 -0.00068 -0.00399 0.00313 -0.00086 2.67970 R6 1.84148 -0.00021 -0.00040 0.00032 -0.00008 1.84140 R7 2.57357 -0.00163 -0.00188 0.00031 -0.00158 2.57199 R8 2.75777 -0.00032 -0.00190 0.00171 -0.00019 2.75758 R9 2.54262 0.00089 0.00320 -0.00231 0.00089 2.54351 R10 2.45111 -0.00038 -0.00269 0.00239 -0.00031 2.45080 R11 2.61519 -0.00103 -0.00209 0.00092 -0.00117 2.61402 R12 2.50131 0.00051 0.00111 -0.00061 0.00050 2.50180 R13 2.50658 -0.00164 -0.00405 0.00259 -0.00146 2.50512 R14 2.56719 -0.00047 -0.00170 0.00108 -0.00061 2.56657 R15 2.18649 -0.00050 -0.00093 0.00073 -0.00020 2.18629 R16 2.97670 -0.00177 -0.00117 -0.00245 -0.00361 2.97309 R17 2.93847 -0.00086 -0.00115 -0.00043 -0.00158 2.93689 R18 2.91907 -0.00036 -0.00101 0.00056 -0.00045 2.91862 R19 2.90929 -0.00020 -0.00059 0.00025 -0.00034 2.90895 R20 2.85851 -0.00051 -0.00131 0.00038 -0.00093 2.85758 R21 2.06079 0.00084 0.00189 -0.00089 0.00101 2.06180 R22 2.05993 0.00021 0.00048 -0.00015 0.00032 2.06025 R23 2.05480 0.00006 0.00057 -0.00031 0.00025 2.05505 R24 2.63723 -0.00021 -0.00087 0.00074 -0.00014 2.63710 R25 2.64532 -0.00050 -0.00070 0.00016 -0.00055 2.64477 R26 2.05802 0.00015 -0.00026 0.00052 0.00026 2.05828 R27 2.06229 -0.00005 0.00025 -0.00033 -0.00007 2.06221 R28 2.06323 0.00011 0.00030 -0.00014 0.00017 2.06339 R29 2.61686 0.00030 0.00006 0.00029 0.00035 2.61721 R30 2.63147 0.00028 -0.00018 0.00051 0.00033 2.63180 R31 2.04301 0.00011 0.00045 -0.00032 0.00013 2.04314 R32 2.59323 0.00047 0.00030 0.00023 0.00053 2.59376 R33 2.78615 -0.00028 -0.00021 -0.00024 -0.00045 2.78571 R34 2.61739 -0.00030 0.00049 -0.00085 -0.00035 2.61703 R35 2.04444 -0.00011 -0.00018 0.00002 -0.00016 2.04428 R36 2.61577 -0.00019 0.00048 -0.00074 -0.00026 2.61551 R37 2.04554 -0.00014 -0.00014 -0.00007 -0.00022 2.04532 R38 2.03878 -0.00003 0.00038 -0.00043 -0.00005 2.03873 R39 2.03777 -0.00017 -0.00026 0.00001 -0.00025 2.03752 R40 2.65629 -0.00025 -0.00152 0.00123 -0.00028 2.65600 R41 2.65617 -0.00114 -0.00180 0.00042 -0.00138 2.65479 R42 2.03977 -0.00023 -0.00026 -0.00010 -0.00036 2.03942 R43 2.61804 0.00037 0.00046 -0.00003 0.00043 2.61847 R44 2.04570 0.00004 0.00069 -0.00065 0.00004 2.04574 R45 2.62062 0.00052 0.00058 0.00001 0.00059 2.62121 R46 2.04307 0.00032 0.00074 -0.00025 0.00049 2.04356 R47 2.65478 -0.00060 -0.00133 0.00062 -0.00072 2.65406 R48 2.04613 -0.00003 0.00020 -0.00025 -0.00005 2.04608 R49 2.65138 -0.00034 -0.00097 0.00057 -0.00040 2.65098 R50 2.04653 -0.00011 0.00012 -0.00029 -0.00017 2.04636 R51 2.69796 0.00056 0.00191 -0.00118 0.00073 2.69870 A1 1.55940 -0.00047 -0.00205 0.00122 -0.00083 1.55856 A2 1.89324 -0.00069 -0.00018 -0.00153 -0.00171 1.89153 A3 2.10515 -0.00075 -0.00164 0.00081 -0.00083 2.10432 A4 1.90503 0.00043 -0.00060 0.00127 0.00066 1.90569 A5 2.27300 0.00032 0.00224 -0.00207 0.00017 2.27317 A6 1.96652 -0.00014 0.00127 -0.00182 -0.00056 1.96597 A7 1.80180 -0.00194 -0.00318 -0.00098 -0.00416 1.79763 A8 1.80375 -0.00207 -0.00337 -0.00178 -0.00514 1.79860 A9 1.87295 0.00022 -0.00024 -0.00169 -0.00193 1.87102 A10 1.90469 -0.00052 -0.00127 -0.00037 -0.00164 1.90305 A11 1.92351 0.00013 0.00114 0.00091 0.00205 1.92556 A12 1.92195 -0.00025 0.00028 -0.00171 -0.00143 1.92051 A13 1.90754 -0.00028 -0.00268 0.00387 0.00119 1.90873 A14 1.93230 0.00068 0.00268 -0.00104 0.00164 1.93395 A15 1.94981 0.00036 -0.00233 0.00243 0.00011 1.94992 A16 1.98514 -0.00057 -0.00294 -0.00020 -0.00312 1.98202 A17 1.85258 -0.00008 0.00082 -0.00038 0.00044 1.85302 A18 1.92248 0.00001 -0.00142 0.00064 -0.00076 1.92172 A19 1.88608 0.00010 0.00456 -0.00173 0.00282 1.88890 A20 1.86166 0.00020 0.00205 -0.00110 0.00094 1.86261 A21 1.96321 -0.00101 -0.00124 -0.00060 -0.00184 1.96137 A22 1.88518 0.00040 0.00110 0.00008 0.00119 1.88637 A23 1.87160 0.00036 0.00199 -0.00163 0.00036 1.87195 A24 1.89787 -0.00012 -0.00420 0.00292 -0.00128 1.89660 A25 1.94354 0.00048 0.00072 0.00041 0.00113 1.94467 A26 1.90074 -0.00008 0.00183 -0.00129 0.00054 1.90128 A27 2.15355 -0.00012 0.00041 -0.00059 -0.00016 2.15339 A28 2.10791 0.00000 -0.00081 0.00082 0.00003 2.10794 A29 2.02172 0.00012 0.00033 -0.00023 0.00011 2.02182 A30 1.93457 -0.00022 -0.00482 0.00397 -0.00085 1.93372 A31 1.93272 0.00004 0.00041 -0.00014 0.00028 1.93300 A32 1.91322 0.00011 0.00156 -0.00115 0.00042 1.91364 A33 1.89950 0.00007 0.00107 -0.00102 0.00005 1.89956 A34 1.89528 0.00000 0.00083 -0.00108 -0.00026 1.89502 A35 1.88752 0.00000 0.00108 -0.00071 0.00037 1.88789 A36 1.97556 0.00054 0.00073 0.00034 0.00108 1.97663 A37 2.10138 -0.00023 0.00126 -0.00173 -0.00045 2.10093 A38 2.20540 -0.00031 -0.00179 0.00125 -0.00053 2.20488 A39 2.08569 -0.00017 -0.00072 0.00047 -0.00024 2.08545 A40 2.03132 0.00023 0.00079 -0.00046 0.00033 2.03165 A41 2.16617 -0.00006 -0.00007 -0.00002 -0.00009 2.16608 A42 2.13642 -0.00007 -0.00065 0.00054 -0.00011 2.13631 A43 2.06390 -0.00012 -0.00339 0.00310 -0.00028 2.06362 A44 2.08283 0.00019 0.00404 -0.00365 0.00039 2.08322 A45 1.99644 0.00003 -0.00049 0.00056 0.00007 1.99650 A46 2.08502 -0.00097 -0.00391 0.00182 -0.00209 2.08293 A47 2.20173 0.00094 0.00440 -0.00238 0.00202 2.20375 A48 2.04323 -0.00000 0.00095 -0.00092 0.00003 2.04326 A49 2.11294 0.00003 0.00044 -0.00038 0.00006 2.11300 A50 2.12702 -0.00002 -0.00140 0.00130 -0.00010 2.12693 A51 2.06437 0.00006 0.00159 -0.00146 0.00013 2.06450 A52 2.11898 -0.00001 0.00105 -0.00107 -0.00002 2.11895 A53 2.09984 -0.00005 -0.00264 0.00253 -0.00011 2.09973 A54 1.92319 0.00111 0.00256 0.00020 0.00276 1.92596 A55 2.14738 -0.00023 -0.00030 -0.00004 -0.00033 2.14705 A56 2.21258 -0.00088 -0.00225 -0.00019 -0.00244 2.21014 A57 1.92681 0.00004 0.00054 -0.00030 0.00024 1.92705 A58 2.10271 -0.00010 0.00048 -0.00089 -0.00041 2.10230 A59 2.25365 0.00006 -0.00102 0.00120 0.00017 2.25382 A60 2.06637 -0.00007 0.00077 -0.00091 -0.00014 2.06623 A61 2.08234 0.00011 0.00139 -0.00117 0.00022 2.08256 A62 2.13447 -0.00004 -0.00216 0.00208 -0.00008 2.13439 A63 2.11854 0.00099 0.00362 -0.00144 0.00218 2.12072 A64 2.09599 -0.00081 -0.00348 0.00175 -0.00173 2.09426 A65 2.06866 -0.00018 -0.00015 -0.00030 -0.00045 2.06821 A66 1.99098 0.00248 0.00459 0.00130 0.00589 1.99687 A67 2.12933 -0.00113 -0.00181 -0.00078 -0.00259 2.12674 A68 2.16287 -0.00134 -0.00278 -0.00051 -0.00330 2.15957 A69 2.11197 0.00011 0.00011 0.00014 0.00025 2.11223 A70 2.10121 -0.00008 -0.00082 0.00063 -0.00020 2.10102 A71 2.06998 -0.00003 0.00071 -0.00077 -0.00006 2.06992 A72 2.11169 -0.00000 -0.00110 0.00103 -0.00007 2.11162 A73 2.07973 -0.00026 -0.00311 0.00227 -0.00084 2.07890 A74 2.09176 0.00027 0.00421 -0.00330 0.00091 2.09267 A75 2.09180 0.00024 0.00151 -0.00093 0.00058 2.09238 A76 2.09668 0.00012 0.00164 -0.00113 0.00051 2.09719 A77 2.09470 -0.00036 -0.00315 0.00206 -0.00109 2.09361 A78 2.09173 0.00044 0.00265 -0.00164 0.00101 2.09273 A79 2.09753 -0.00007 0.00038 -0.00040 -0.00001 2.09752 A80 2.09393 -0.00037 -0.00303 0.00204 -0.00099 2.09293 A81 2.09051 -0.00061 -0.00302 0.00170 -0.00132 2.08919 A82 2.09558 0.00026 0.00097 -0.00040 0.00057 2.09615 A83 2.09710 0.00035 0.00205 -0.00130 0.00075 2.09785 A84 3.14092 0.00001 -0.00021 0.00026 0.00005 3.14097 A85 3.14082 0.00001 0.00008 0.00048 0.00056 3.14138 D1 0.00857 0.00003 -0.00010 0.00105 0.00095 0.00952 D2 3.10878 0.00008 0.00564 -0.00221 0.00342 3.11220 D3 -0.00447 -0.00007 -0.00089 -0.00150 -0.00239 -0.00685 D4 3.13278 -0.00004 -0.00046 -0.00088 -0.00133 3.13145 D5 -2.76182 0.00012 0.00891 -0.00313 0.00578 -2.75604 D6 -0.67953 -0.00034 0.00841 -0.00634 0.00207 -0.67746 D7 1.44588 0.00026 0.01164 -0.00729 0.00435 1.45022 D8 3.13721 0.00005 -0.00111 0.00196 0.00084 3.13805 D9 -0.00495 0.00015 0.00163 0.00274 0.00437 -0.00058 D10 -1.02769 0.00044 0.00305 0.00764 0.01069 -1.01700 D11 1.06695 -0.00006 -0.00220 0.01096 0.00876 1.07571 D12 3.11302 0.00024 0.00157 0.00863 0.01019 3.12321 D13 2.11460 0.00032 -0.00034 0.00666 0.00632 2.12092 D14 -2.07395 -0.00019 -0.00560 0.00999 0.00439 -2.06955 D15 -0.02788 0.00011 -0.00183 0.00766 0.00582 -0.02206 D16 0.00095 -0.00014 -0.00142 -0.00289 -0.00432 -0.00336 D17 -3.13324 -0.00011 -0.00302 -0.00001 -0.00304 -3.13628 D18 -3.14127 -0.00002 0.00168 -0.00201 -0.00034 3.14158 D19 0.00772 0.00001 0.00007 0.00087 0.00095 0.00866 D20 -0.01017 0.00002 0.00106 -0.00028 0.00078 -0.00939 D21 -3.10744 -0.00003 -0.00516 0.00330 -0.00187 -3.10930 D22 0.00676 -0.00009 -0.00181 -0.00093 -0.00274 0.00402 D23 -3.13374 -0.00002 -0.00032 0.00011 -0.00020 -3.13394 D24 0.00747 -0.00011 -0.00134 -0.00176 -0.00310 0.00437 D25 -3.13799 -0.00008 -0.00190 0.00013 -0.00177 -3.13976 D26 0.00338 0.00006 0.00055 0.00169 0.00224 0.00562 D27 3.13723 0.00003 0.00223 -0.00132 0.00091 3.13814 D28 -0.00697 0.00003 0.00053 0.00010 0.00063 -0.00634 D29 3.13857 -0.00001 0.00110 -0.00184 -0.00074 3.13784 D30 -0.94261 0.00005 0.03024 -0.00061 0.02963 -0.91298 D31 1.24719 -0.00010 0.02410 0.00210 0.02620 1.27340 D32 -2.99454 -0.00022 0.02552 0.00040 0.02592 -2.96861 D33 -3.01380 0.00068 0.03174 0.00178 0.03353 -2.98028 D34 -0.82400 0.00053 0.02561 0.00449 0.03009 -0.79390 D35 1.21746 0.00041 0.02703 0.00279 0.02982 1.24728 D36 1.14313 0.00018 0.02997 0.00166 0.03163 1.17476 D37 -2.95024 0.00003 0.02384 0.00437 0.02820 -2.92205 D38 -0.90879 -0.00009 0.02525 0.00266 0.02792 -0.88087 D39 1.14182 -0.00000 -0.00461 0.01491 0.01030 1.15212 D40 -0.94545 0.00021 -0.00242 0.01323 0.01081 -0.93464 D41 -3.03986 0.00010 -0.00241 0.01269 0.01028 -3.02959 D42 -3.08973 -0.00019 -0.00549 0.01164 0.00615 -3.08358 D43 1.10618 0.00002 -0.00330 0.00997 0.00667 1.11284 D44 -0.98824 -0.00009 -0.00329 0.00942 0.00613 -0.98210 D45 -0.97825 -0.00026 -0.00691 0.01468 0.00777 -0.97048 D46 -3.06553 -0.00005 -0.00472 0.01301 0.00829 -3.05724 D47 1.12325 -0.00016 -0.00471 0.01246 0.00775 1.13100 D48 -3.07953 -0.00033 -0.02069 -0.00790 -0.02859 -3.10812 D49 0.06658 -0.00010 -0.01298 -0.01078 -0.02376 0.04282 D50 1.14941 -0.00051 -0.01946 -0.00870 -0.02816 1.12125 D51 -1.98767 -0.00028 -0.01175 -0.01158 -0.02333 -2.01099 D52 -0.97058 -0.00045 -0.01976 -0.00845 -0.02821 -0.99880 D53 2.17553 -0.00022 -0.01205 -0.01133 -0.02338 2.15214 D54 1.13672 -0.00024 -0.00496 -0.00419 -0.00915 1.12757 D55 -0.97332 -0.00021 -0.00337 -0.00547 -0.00884 -0.98216 D56 -3.05451 -0.00030 -0.00596 -0.00377 -0.00973 -3.06424 D57 -1.08728 0.00023 0.00177 -0.00629 -0.00452 -1.09180 D58 3.08586 0.00026 0.00335 -0.00757 -0.00421 3.08165 D59 1.00468 0.00017 0.00076 -0.00587 -0.00511 0.99957 D60 -3.11479 -0.00007 -0.00251 -0.00433 -0.00684 -3.12163 D61 1.05835 -0.00004 -0.00092 -0.00561 -0.00653 1.05182 D62 -1.02284 -0.00013 -0.00352 -0.00391 -0.00743 -1.03026 D63 1.92823 -0.00019 -0.00155 -0.00174 -0.00329 1.92494 D64 -1.26061 -0.00011 0.00506 -0.00551 -0.00044 -1.26105 D65 -2.15070 -0.00014 -0.00806 0.00188 -0.00618 -2.15688 D66 0.94365 -0.00006 -0.00145 -0.00188 -0.00332 0.94033 D67 -0.10794 0.00010 -0.00223 -0.00046 -0.00270 -0.11064 D68 2.98641 0.00018 0.00438 -0.00422 0.00016 2.98657 D69 0.00837 -0.00020 0.00152 -0.00255 -0.00103 0.00734 D70 -3.13709 0.00009 0.00425 -0.00207 0.00218 -3.13491 D71 -3.13754 -0.00042 -0.00585 0.00021 -0.00564 3.14001 D72 0.00019 -0.00012 -0.00312 0.00069 -0.00243 -0.00223 D73 3.13661 -0.00005 -0.00388 0.00238 -0.00150 3.13511 D74 0.00421 -0.00011 -0.00452 0.00296 -0.00157 0.00264 D75 -0.00079 0.00016 0.00327 -0.00029 0.00298 0.00219 D76 -3.13319 0.00011 0.00263 0.00028 0.00291 -3.13028 D77 3.13844 0.00030 0.00367 -0.00011 0.00356 -3.14119 D78 -0.00142 0.00023 0.00288 -0.00023 0.00265 0.00123 D79 0.00060 0.00001 0.00101 -0.00058 0.00043 0.00104 D80 -3.13926 -0.00005 0.00022 -0.00070 -0.00048 -3.13973 D81 0.00056 -0.00008 -0.00138 -0.00018 -0.00156 -0.00100 D82 -3.13922 -0.00006 -0.00160 0.00074 -0.00085 -3.14007 D83 3.13287 -0.00003 -0.00077 -0.00072 -0.00150 3.13137 D84 -0.00691 -0.00001 -0.00099 0.00020 -0.00079 -0.00771 D85 -0.00009 0.00011 0.00170 0.00169 0.00339 0.00329 D86 -3.13686 0.00007 0.00121 0.00101 0.00222 -3.13464 D87 3.14032 0.00003 0.00007 0.00057 0.00064 3.14096 D88 0.00355 -0.00001 -0.00042 -0.00011 -0.00053 0.00302 D89 -3.02298 -0.00004 0.00128 -0.00313 -0.00185 -3.02483 D90 0.12045 -0.00007 0.00099 -0.00353 -0.00254 0.11791 D91 0.11985 0.00004 0.00298 -0.00196 0.00102 0.12086 D92 -3.01991 0.00001 0.00269 -0.00236 0.00033 -3.01958 D93 -3.14090 -0.00003 -0.00044 -0.00027 -0.00070 3.14158 D94 -0.00086 0.00007 0.00112 0.00006 0.00118 0.00032 D95 -0.00106 0.00003 0.00036 -0.00015 0.00022 -0.00084 D96 3.13899 0.00014 0.00192 0.00017 0.00210 3.14108 D97 3.14034 0.00006 0.00063 0.00063 0.00126 -3.14158 D98 0.00031 -0.00004 -0.00094 0.00030 -0.00064 -0.00033 D99 -0.00305 0.00004 0.00085 -0.00028 0.00057 -0.00248 D100 3.14011 -0.00006 -0.00072 -0.00061 -0.00133 3.13878 D101 -3.13523 -0.00001 0.00017 -0.00059 -0.00042 -3.13565 D102 0.01332 0.00000 0.00134 -0.00133 0.00001 0.01333 D103 0.00456 0.00001 0.00045 -0.00019 0.00025 0.00481 D104 -3.13008 0.00003 0.00162 -0.00093 0.00069 -3.12939 D105 3.13641 0.00001 -0.00040 0.00068 0.00028 3.13669 D106 -0.00381 0.00001 -0.00085 0.00118 0.00032 -0.00349 D107 -0.00340 -0.00001 -0.00068 0.00029 -0.00039 -0.00379 D108 3.13957 -0.00001 -0.00113 0.00079 -0.00035 3.13922 D109 -0.00259 -0.00000 0.00000 -0.00005 -0.00005 -0.00263 D110 -3.14051 0.00001 0.00048 -0.00021 0.00027 -3.14024 D111 3.13217 -0.00002 -0.00116 0.00069 -0.00047 3.13170 D112 -0.00576 -0.00001 -0.00068 0.00053 -0.00015 -0.00591 D113 0.00028 0.00001 0.00047 -0.00014 0.00033 0.00061 D114 -3.13960 -0.00001 -0.00009 -0.00006 -0.00015 -3.13975 D115 3.14050 0.00001 0.00092 -0.00064 0.00028 3.14077 D116 0.00061 -0.00001 0.00036 -0.00056 -0.00019 0.00041 D117 -0.00062 -0.00000 -0.00022 0.00019 -0.00003 -0.00065 D118 3.14113 0.00002 0.00039 0.00008 0.00047 -3.14159 D119 3.13731 -0.00001 -0.00069 0.00035 -0.00034 3.13697 D120 -0.00413 0.00001 -0.00008 0.00023 0.00016 -0.00397 D121 0.00176 -0.00001 -0.00001 -0.00010 -0.00011 0.00165 D122 -3.13999 -0.00002 -0.00062 0.00002 -0.00061 -3.14060 D123 -3.14153 0.00001 0.00055 -0.00019 0.00036 -3.14117 D124 -0.00009 -0.00000 -0.00007 -0.00007 -0.00014 -0.00023 Item Value Threshold Converged? Maximum Force 0.002476 0.000450 NO RMS Force 0.000441 0.000300 NO Maximum Displacement 0.138406 0.001800 NO RMS Displacement 0.034360 0.001200 NO Predicted change in Energy=-1.060094D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749079 -1.699562 2.557509 2 9 0 -3.573921 -1.137134 1.756767 3 9 0 -7.066443 -1.197877 -1.375183 4 8 0 -0.922438 0.286391 -1.320052 5 7 0 -2.138920 2.082136 0.694576 6 7 0 1.562082 -1.011952 0.219657 7 7 0 -1.831724 2.808151 -0.414910 8 7 0 -3.467449 3.826013 0.756408 9 7 0 8.716684 0.920383 -1.604571 10 6 0 -1.586626 -0.203542 -0.166948 11 6 0 -0.886978 -1.554377 0.234274 12 6 0 -1.440320 0.833477 0.981319 13 6 0 -3.075567 -0.470840 -0.478380 14 6 0 -0.807279 -2.529602 -0.954080 15 6 0 0.483272 -1.367034 0.845804 16 6 0 -3.990309 -0.921623 0.474215 17 6 0 -3.583360 -0.277382 -1.768137 18 6 0 2.668457 -0.966429 1.048709 19 6 0 -5.326307 -1.173350 0.209875 20 6 0 -4.917752 -0.515112 -2.088234 21 6 0 -3.117636 2.707047 1.375192 22 6 0 2.413166 -1.306266 2.353797 23 6 0 -5.763316 -0.959801 -1.086774 24 6 0 3.973759 -0.569674 0.490285 25 6 0 -2.656888 3.840209 -0.333282 26 6 0 5.151569 -0.640615 1.253928 27 6 0 4.059867 -0.106576 -0.833251 28 6 0 6.372224 -0.258451 0.721068 29 6 0 5.276420 0.277580 -1.377701 30 6 0 6.443528 0.205250 -0.602725 31 6 0 7.699163 0.600310 -1.156569 32 1 0 -1.515285 -2.005060 1.004028 33 1 0 -0.382231 1.060446 1.113816 34 1 0 -1.838567 0.448603 1.917213 35 1 0 -0.171000 -2.128193 -1.741710 36 1 0 -1.799962 -2.719622 -1.365609 37 1 0 -0.389140 -3.481463 -0.620362 38 1 0 -1.079581 1.246159 -1.380560 39 1 0 -2.905442 0.061220 -2.539323 40 1 0 -5.993415 -1.520633 0.987452 41 1 0 -5.293080 -0.361408 -3.091705 42 1 0 -3.529065 2.325325 2.296565 43 1 0 3.090428 -1.345076 3.191856 44 1 0 -2.668819 4.620254 -1.078993 45 1 0 5.122038 -1.003606 2.273391 46 1 0 3.160102 -0.050076 -1.430467 47 1 0 7.271122 -0.320014 1.321502 48 1 0 5.327461 0.634211 -2.398904 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432363 0.000000 3 F 8.763569 4.691536 0.000000 4 O 4.666204 4.303905 6.320987 0.000000 5 N 5.110019 3.681192 6.270795 2.960279 0.000000 6 N 2.568917 5.362546 8.776646 3.198318 4.847303 7 N 5.984588 4.828737 6.661281 2.829374 1.361039 8 N 7.180185 5.064078 6.537271 4.828839 2.193153 9 N 9.363212 12.907011 15.926290 9.664138 11.157055 10 C 3.887964 2.919181 5.698853 1.418036 2.504312 11 C 2.845204 3.116366 6.395563 2.409484 3.873431 12 C 3.700558 3.006141 6.429056 2.421531 1.459251 13 C 5.035305 2.384991 4.154507 2.432648 2.961557 14 C 3.929691 4.116062 6.413108 2.842009 5.075378 15 C 1.763849 4.164556 7.871442 3.066068 4.335382 16 C 5.235179 1.365564 3.599887 3.753734 3.535360 17 C 6.285208 3.628251 3.624029 2.756651 3.703874 18 C 2.549112 6.284725 10.034794 4.480526 5.703511 19 C 6.534417 2.337743 2.353950 4.885241 4.581763 20 C 7.422858 4.120294 2.364632 4.146690 4.712922 21 C 5.980598 3.889926 6.197263 4.235895 1.345970 22 C 1.722024 6.019158 10.187248 5.211524 5.912340 23 C 7.499289 3.593135 1.355728 5.004149 5.055970 24 C 3.993573 7.674208 11.214306 5.289888 6.666234 25 C 7.116624 5.475691 6.775842 4.075739 2.101334 26 C 4.711965 8.754059 12.510099 6.661703 7.802403 27 C 4.999617 8.126804 11.192828 5.021430 6.749050 28 C 6.088438 10.038453 13.633582 7.594414 8.827153 29 C 6.315995 9.494990 12.430738 6.199133 7.908099 30 C 6.785436 10.378751 13.604587 7.401257 8.880547 31 C 8.208986 11.772369 14.876303 8.628864 10.119804 32 H 2.762965 2.357518 6.093237 3.317162 4.146065 33 H 3.313873 3.928056 7.481566 2.610498 2.074986 34 H 3.423522 2.356217 6.393860 3.368307 2.062397 35 H 4.417415 4.980101 6.967565 2.563722 5.247387 36 H 4.788422 3.924338 5.481936 3.131811 5.236042 37 H 3.817012 4.614049 7.097245 3.869199 5.978665 38 H 5.246871 4.663114 6.466518 0.974428 2.475327 39 H 6.514106 4.509912 4.500497 2.338724 3.889700 40 H 6.925195 2.567658 2.614881 5.857023 5.284208 41 H 8.379258 5.202397 2.605944 4.760347 5.500505 42 H 5.879653 3.504571 6.197397 4.902211 2.134950 43 H 2.451524 6.820284 11.137394 6.254766 6.732628 44 H 8.052717 6.481378 7.299142 4.678710 3.141399 45 H 4.437099 8.712315 12.724343 7.149309 8.045867 46 H 4.943459 7.529092 10.290905 4.097870 6.094405 47 H 6.779964 10.884489 14.615352 8.630178 9.732022 48 H 7.139615 9.982077 12.570338 6.351861 8.210539 6 7 8 9 10 6 N 0.000000 7 N 5.149153 0.000000 8 N 6.999299 2.254689 0.000000 9 N 7.632172 10.781830 12.746372 0.000000 10 C 3.273736 3.031807 4.541740 10.463658 0.000000 11 C 2.508452 4.510614 5.989996 10.086431 1.573290 12 C 3.605572 2.449896 3.621479 10.481369 1.554134 13 C 4.721000 3.507557 4.487897 11.927321 1.544469 14 C 3.048736 5.461849 7.099022 10.150438 2.576337 15 C 1.296909 4.937690 6.525637 8.889639 2.581445 16 C 5.558957 4.400142 4.784670 13.006998 2.589290 17 C 5.564754 3.797363 4.819192 12.359307 2.560509 18 C 1.383281 6.053203 7.791167 6.868843 4.490607 19 C 6.890286 5.334305 5.361686 14.313683 3.881719 20 C 6.896481 4.834010 5.388945 13.718324 3.858084 21 C 6.088182 2.206412 1.325651 12.333785 3.632315 22 C 2.316359 6.527883 7.967030 7.769233 4.854739 23 C 7.441165 5.486919 5.618927 14.610736 4.343127 24 C 2.466787 6.777368 8.646645 5.394814 5.611051 25 C 6.453597 1.323897 1.358173 11.810999 4.186293 26 C 3.753935 7.965262 9.720379 4.828848 6.900232 27 C 2.857840 6.586462 8.640183 4.830686 5.686496 28 C 4.894552 8.831719 10.653791 3.506385 8.008425 29 C 4.243908 7.606344 9.674764 3.507147 6.985614 30 C 5.097687 8.676991 10.638827 2.585024 8.052353 31 C 6.492854 9.811342 11.779553 1.156936 9.372908 32 H 3.327415 5.027974 6.154159 10.957015 2.149824 33 H 2.979045 2.737244 4.158686 9.497341 2.165315 34 H 4.071773 3.317576 3.925255 11.137273 2.198295 35 H 2.845439 5.374560 7.249810 9.396996 2.861495 36 H 4.090543 5.609021 7.080170 11.131333 2.795167 37 H 3.257512 6.456199 8.048024 10.161739 3.519137 38 H 3.825982 1.984444 4.113902 9.804239 1.957442 39 H 5.359332 3.634781 5.035014 11.691267 2.727185 40 H 7.611426 6.166414 5.917813 15.134865 4.742063 41 H 7.640783 5.402992 5.972888 14.146662 4.724079 42 H 6.432009 3.235148 2.151266 12.928692 4.029533 43 H 3.358688 7.381439 8.699272 7.732578 5.870222 44 H 7.163013 2.103676 2.153445 11.983111 5.027124 45 H 4.109888 8.373247 9.970243 5.626882 7.183420 46 H 2.490338 5.841160 7.983165 5.643376 4.914413 47 H 5.855423 9.780713 11.525007 3.491437 8.982691 48 H 4.872863 7.740554 9.873907 3.492805 7.313552 11 12 13 14 15 11 C 0.000000 12 C 2.562443 0.000000 13 C 2.543983 2.550686 0.000000 14 C 1.539350 3.931515 3.099987 0.000000 15 C 1.512168 2.925888 3.901534 2.501333 0.000000 16 C 3.176258 3.136874 1.395491 3.841524 4.511031 17 C 3.593166 3.658707 1.399554 3.666308 4.955555 18 C 3.694605 4.486229 5.964178 4.305277 2.230849 19 C 4.455718 4.441101 2.456226 4.859612 5.847489 20 C 4.766681 4.830464 2.446882 4.715979 6.205273 21 C 4.943406 2.545346 3.679193 6.179462 5.463051 22 C 3.929999 4.616443 6.232604 4.775968 2.449944 23 C 5.086980 5.116752 2.798789 5.200403 6.551379 24 C 4.966080 5.614463 7.116255 5.365243 3.598010 25 C 5.705809 3.499807 4.333762 6.661902 6.194048 26 C 6.191826 6.760197 8.409250 6.629588 4.742072 27 C 5.263745 5.867573 7.153533 5.438268 4.147289 28 C 7.390020 7.892773 9.525993 7.714240 5.993685 29 C 6.628877 7.140630 8.433540 6.713502 5.533805 30 C 7.585062 8.065911 9.543885 7.757388 6.332058 31 C 8.960968 9.389094 10.849061 9.066251 7.742675 32 H 1.091058 2.839618 2.643075 2.147232 2.103888 33 H 2.804579 1.090239 3.483387 4.164769 2.591059 34 H 2.783836 1.087487 2.848581 4.263518 3.136144 35 H 2.178624 4.218714 3.574819 1.089193 2.775367 36 H 2.179669 4.273397 2.733379 1.091276 3.454417 37 H 2.166081 4.721130 4.037437 1.091901 2.716902 38 H 3.238485 2.424646 2.783159 3.809515 3.772000 39 H 3.791727 3.890744 2.135303 3.691564 4.998238 40 H 5.161794 5.125676 3.429951 5.628817 6.480057 41 H 5.647924 5.732454 3.429111 5.421524 7.062684 42 H 5.126964 2.884153 3.965416 6.445551 5.642436 43 H 4.960933 5.491834 7.228722 5.812401 3.507379 44 H 6.559398 4.482608 5.142512 7.389275 7.034782 45 H 6.369428 6.936055 8.663533 6.921129 4.867056 46 H 4.627433 5.268895 6.321953 4.702670 3.752493 47 H 8.322278 8.794060 10.503157 8.678774 6.884580 48 H 7.095265 7.567593 8.690249 7.052110 6.164355 16 17 18 19 20 16 C 0.000000 17 C 2.368289 0.000000 18 C 6.683653 6.891634 0.000000 19 C 1.384967 2.784448 8.041313 0.000000 20 C 2.755275 1.392688 8.221597 2.425180 0.000000 21 C 3.839344 4.359384 6.861478 4.614506 5.061427 22 C 6.684704 7.348964 1.372559 8.032030 8.608131 23 C 2.362562 2.383728 8.697996 1.384875 1.384070 24 C 7.971857 7.892779 1.474133 9.323856 9.258007 25 C 5.010500 4.457770 7.305680 5.705838 5.211543 26 C 9.179371 9.250071 2.512791 10.543232 10.610232 27 C 8.196285 7.702084 2.493420 9.504019 9.074112 28 C 10.386665 10.262073 3.785032 11.745381 11.637079 29 C 9.525752 8.885726 3.773128 10.818661 10.249603 30 C 10.549626 10.105919 4.283833 11.878126 11.480607 31 C 11.900399 11.333124 5.711911 13.216502 12.700343 32 H 2.753231 3.866097 4.310968 3.980742 4.833095 33 H 4.166043 4.510284 3.663217 5.500076 5.771174 34 H 2.930829 4.141637 4.803112 4.208333 5.143319 35 H 4.577473 3.882062 4.147125 5.594426 5.025312 36 H 3.378664 3.050750 5.373024 4.160314 3.886215 37 H 4.551845 4.667608 4.296521 5.512921 5.609118 38 H 4.075758 2.956401 4.984444 5.139863 4.281873 39 H 3.350273 1.081182 6.708084 3.865597 2.141268 40 H 2.152826 3.866175 8.679800 1.081788 3.409980 41 H 3.837556 2.163801 8.994173 3.400115 1.082335 42 H 3.751851 4.826886 7.127557 4.452537 5.405830 43 H 7.596165 8.383373 2.216870 8.931021 9.628039 44 H 5.905184 5.029726 8.014029 6.503020 5.696337 45 H 9.288629 9.625243 2.742497 10.651517 10.957179 46 H 7.450892 6.755736 2.688444 8.716169 8.117921 47 H 11.309273 11.285720 4.655835 12.675138 12.658318 48 H 9.874020 8.979510 4.638792 11.116464 10.314157 21 22 23 24 25 21 C 0.000000 22 C 6.903196 0.000000 23 C 5.148463 8.877636 0.000000 24 C 7.861796 2.539823 9.871674 0.000000 25 C 2.101244 7.707921 5.766952 8.005673 0.000000 26 C 8.921956 3.025170 11.167609 1.405497 9.141610 27 C 8.019366 3.782612 9.863427 1.404856 7.806528 28 C 9.963909 4.408839 12.289488 2.429558 9.971737 29 C 9.161927 4.962950 11.112674 2.429842 8.759025 30 C 10.079037 5.222023 12.271866 2.809792 9.803219 31 C 11.307135 6.625668 13.552755 4.237880 10.882213 32 H 4.990916 4.212234 4.848689 5.696830 6.104000 33 H 3.203443 3.866927 6.154679 4.692626 3.872368 34 H 2.651484 4.620325 5.139182 6.070927 4.151791 35 H 6.463535 4.911889 5.750486 4.958811 6.617033 36 H 6.220690 5.794998 4.345445 6.434476 6.695626 37 H 7.051566 4.629258 5.954670 5.361618 7.670201 38 H 3.725859 5.714856 5.185552 5.686260 3.211508 39 H 4.729572 7.355287 3.364495 7.543206 4.382825 40 H 5.127741 8.519593 2.160993 10.024773 6.450998 41 H 5.839618 9.483274 2.144515 9.937220 5.675561 42 H 1.078848 6.964326 5.218325 8.242332 3.157793 43 H 7.632826 1.078208 9.840930 2.946186 8.505611 44 H 3.144014 8.528439 6.380673 8.574487 1.079212 45 H 9.081185 2.726913 11.392259 2.164789 9.527275 46 H 7.408336 4.056671 8.976253 2.149722 7.083467 47 H 10.820918 5.063405 13.270482 3.409671 10.890874 48 H 9.479457 5.903112 11.281307 3.410170 8.848449 26 27 28 29 30 26 C 0.000000 27 C 2.415228 0.000000 28 C 1.385636 2.790335 0.000000 29 C 2.790008 1.387085 2.427539 0.000000 30 C 2.414913 2.414999 1.404468 1.402840 0.000000 31 C 3.720299 3.721385 2.454335 2.454127 1.428088 32 H 6.809633 6.169453 8.083533 7.550519 8.414858 33 H 5.791044 4.988511 6.893214 6.232245 7.090054 34 H 7.105516 6.531830 8.327531 7.842752 8.660394 35 H 6.286213 4.776239 7.237056 5.966123 7.105928 36 H 7.714145 6.438090 8.786137 7.684956 8.780205 37 H 6.502526 5.588277 7.609421 6.841238 7.763860 38 H 7.023367 5.342599 7.887337 6.429378 7.634507 39 H 8.932903 7.173170 9.839077 8.266744 9.548529 40 H 11.182849 10.314213 12.432743 11.654901 12.656417 41 H 11.316059 9.625132 12.273025 10.726624 12.010999 42 H 9.232405 8.561645 10.353434 9.758589 10.599680 43 H 2.915499 4.321479 4.249203 5.319063 5.295813 44 H 9.709673 8.226696 10.429883 9.059519 10.136764 45 H 1.082561 3.403541 2.127892 3.872434 3.388172 46 H 3.394209 1.081404 3.871724 2.142182 3.395767 47 H 2.144727 3.873070 1.082741 3.409054 2.159504 48 H 3.872893 2.146353 3.409194 1.082888 2.157748 31 32 33 34 35 31 C 0.000000 32 H 9.816425 0.000000 33 H 8.406861 3.270044 0.000000 34 H 10.021949 2.637969 1.772206 0.000000 35 H 8.350245 3.059631 4.285565 4.775812 0.000000 36 H 10.064742 2.491349 4.737766 4.562462 1.773347 37 H 9.075739 2.467106 4.861724 4.897505 1.770974 38 H 8.805319 4.055431 2.596670 3.476703 3.513147 39 H 10.707954 4.330980 4.550876 4.598805 3.592616 40 H 14.020768 4.504286 6.177647 4.690960 6.458945 41 H 13.170727 5.809333 6.620008 6.138325 5.583881 42 H 11.873202 4.947544 3.591848 2.554168 6.886079 43 H 6.628255 5.141475 4.707882 5.397870 5.965757 44 H 11.120299 7.040199 4.765410 5.202811 7.226329 45 H 4.580256 6.831416 5.991820 7.119396 6.738099 46 H 4.593593 5.622097 4.500529 6.036749 3.938487 47 H 2.677881 8.952157 7.779629 9.161446 8.248512 48 H 2.677596 8.085102 6.717251 8.367514 6.188364 36 37 38 39 40 36 H 0.000000 37 H 1.768110 0.000000 38 H 4.030706 4.837874 0.000000 39 H 3.214464 4.750241 2.465884 0.000000 40 H 4.955756 6.151245 6.116239 4.947321 0.000000 41 H 4.554389 6.315925 4.823470 2.486877 4.298114 42 H 6.469375 7.217090 4.548166 5.375955 4.751652 43 H 6.824645 5.586103 6.708984 8.412761 9.349141 44 H 7.396678 8.428826 3.741810 4.793052 7.282419 45 H 8.006317 6.699751 7.541411 9.420006 11.201529 46 H 5.633198 5.002780 4.433693 6.167072 9.581010 47 H 9.760289 8.511476 8.915620 10.890995 13.322951 48 H 7.944561 7.265089 6.516264 8.254013 12.011369 41 42 43 44 45 41 H 0.000000 42 H 6.274053 0.000000 43 H 10.523020 7.621751 0.000000 44 H 5.979524 4.171464 9.327071 0.000000 45 H 11.733344 9.269515 2.255575 10.176627 0.000000 46 H 8.620495 8.017372 4.800807 7.477422 4.298485 47 H 13.316805 11.162106 4.693312 11.356543 2.447847 48 H 10.689580 10.165891 6.338651 9.031678 4.955298 46 47 48 46 H 0.000000 47 H 4.954461 0.000000 48 H 2.470539 4.304623 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): 0.2710759 0.0616110 0.0586032 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 3073.3245018514 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 : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.03D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 5.97D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-115195.chk" B after Tr= -0.002865 -0.003409 0.003765 Rot= 1.000000 0.000080 -0.000008 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= 42729228. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1679. Iteration 1 A*A^-1 deviation from orthogonality is 1.83D-15 for 1480 422. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1679. Iteration 1 A^-1*A deviation from orthogonality is 2.07D-15 for 1642 723. Error on total polarization charges = 0.01880 SCF Done: E(RB3LYP) = -1795.82153034 A.U. after 13 cycles NFock= 13 Conv=0.31D-08 -V/T= 2.0034 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000190831 0.000073690 -0.000129151 2 9 0.000164304 0.000156485 -0.000038809 3 9 -0.000081757 -0.000019817 0.000016231 4 8 0.000107007 0.000362862 0.000021447 5 7 -0.000111975 -0.000080362 -0.000250995 6 7 0.000181177 0.000026008 0.000132728 7 7 0.000307500 -0.000138614 0.000123098 8 7 -0.000056217 -0.000065421 -0.000084741 9 7 -0.000264831 -0.000069573 0.000120079 10 6 0.000063573 -0.000226268 0.000312655 11 6 -0.000052648 0.000187312 -0.000320376 12 6 -0.000244767 0.000035593 -0.000163221 13 6 0.000094979 0.000061413 -0.000309506 14 6 0.000031253 0.000108104 0.000044085 15 6 0.000203452 -0.000122949 0.000120797 16 6 0.000165046 -0.000061446 0.000170096 17 6 0.000224445 -0.000031730 0.000216631 18 6 -0.000125381 0.000150472 -0.000239119 19 6 -0.000165016 0.000006626 -0.000138200 20 6 -0.000220711 -0.000082396 0.000042931 21 6 0.000394265 0.000368779 -0.000110599 22 6 0.000000986 -0.000106563 0.000109913 23 6 0.000186422 0.000061583 -0.000025033 24 6 0.000023226 0.000036687 -0.000153483 25 6 -0.000204933 -0.000149892 0.000190702 26 6 -0.000091899 0.000079388 -0.000217572 27 6 -0.000150325 -0.000151016 0.000316156 28 6 -0.000201868 0.000042960 -0.000216354 29 6 0.000162578 -0.000067925 0.000314094 30 6 0.000015649 0.000005876 0.000019734 31 6 0.000493515 0.000125361 -0.000213053 32 1 -0.000070471 -0.000116638 0.000094435 33 1 0.000043269 -0.000075649 -0.000005283 34 1 -0.000149753 -0.000145395 0.000142938 35 1 -0.000021454 0.000060424 0.000085904 36 1 -0.000129004 0.000043541 -0.000032254 37 1 0.000024197 -0.000048613 -0.000000810 38 1 -0.000281773 -0.000212442 0.000005750 39 1 0.000085613 -0.000016074 -0.000010572 40 1 0.000025347 0.000006785 -0.000034126 41 1 0.000011437 0.000000253 0.000063235 42 1 -0.000094758 -0.000020139 0.000021286 43 1 -0.000021094 0.000000474 -0.000041123 44 1 -0.000015335 0.000047354 0.000025536 45 1 -0.000025949 -0.000036009 0.000055404 46 1 -0.000149255 -0.000037146 0.000022591 47 1 0.000055086 0.000034071 -0.000076950 48 1 0.000057680 -0.000000023 0.000022870 ------------------------------------------------------------------- Cartesian Forces: Max 0.000493515 RMS 0.000147095 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000476797 RMS 0.000121486 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= -9.91D-05 DEPred=-1.06D-04 R= 9.35D-01 TightC=F SS= 1.41D+00 RLast= 1.18D-01 DXNew= 4.2426D-01 3.5318D-01 Trust test= 9.35D-01 RLast= 1.18D-01 DXMaxT set to 3.53D-01 ITU= 1 1 -1 0 Eigenvalues --- 0.00234 0.00250 0.00414 0.00617 0.00775 Eigenvalues --- 0.00922 0.01105 0.01173 0.01414 0.01570 Eigenvalues --- 0.01587 0.01659 0.01695 0.01697 0.01753 Eigenvalues --- 0.01925 0.02042 0.02053 0.02113 0.02119 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 0.02349 0.02451 Eigenvalues --- 0.02494 0.02526 0.02668 0.03581 0.04614 Eigenvalues --- 0.04827 0.04939 0.05386 0.05480 0.05629 Eigenvalues --- 0.05857 0.06568 0.06878 0.09413 0.12827 Eigenvalues --- 0.14648 0.15974 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16006 0.16024 0.17029 Eigenvalues --- 0.17086 0.18516 0.19229 0.21910 0.22190 Eigenvalues --- 0.22508 0.22689 0.23121 0.23648 0.23873 Eigenvalues --- 0.23969 0.24048 0.24684 0.24774 0.24893 Eigenvalues --- 0.24988 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25371 0.26084 0.26804 0.27314 0.28257 Eigenvalues --- 0.28579 0.28968 0.31308 0.32066 0.34565 Eigenvalues --- 0.34631 0.34682 0.34750 0.34957 0.35156 Eigenvalues --- 0.35242 0.35580 0.35619 0.35636 0.35717 Eigenvalues --- 0.35756 0.35792 0.35803 0.36079 0.36128 Eigenvalues --- 0.36231 0.37247 0.40907 0.41399 0.41974 Eigenvalues --- 0.42291 0.42726 0.43223 0.44998 0.45037 Eigenvalues --- 0.46071 0.46407 0.46640 0.46934 0.47306 Eigenvalues --- 0.47572 0.47898 0.48196 0.48557 0.50670 Eigenvalues --- 0.50799 0.52408 0.52640 0.53959 0.57703 Eigenvalues --- 0.60723 0.65259 1.30201 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 1 RFO step: Lambda=-7.18231448D-05. DidBck=T Rises=F RFO-DIIS coefs: -0.02117 0.31920 0.21547 0.48650 Iteration 1 RMS(Cart)= 0.01404888 RMS(Int)= 0.00004214 Iteration 2 RMS(Cart)= 0.00009238 RMS(Int)= 0.00000252 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000252 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33319 -0.00018 0.00324 -0.00342 -0.00018 3.33301 R2 3.25415 0.00011 0.00289 -0.00273 0.00016 3.25431 R3 2.58054 -0.00001 0.00176 -0.00174 0.00001 2.58056 R4 2.56195 0.00008 -0.00555 0.00553 -0.00002 2.56194 R5 2.67970 -0.00005 -0.00367 0.00349 -0.00018 2.67952 R6 1.84140 -0.00016 -0.00037 0.00027 -0.00010 1.84130 R7 2.57199 -0.00017 -0.00054 0.00028 -0.00026 2.57173 R8 2.75758 -0.00011 -0.00196 0.00184 -0.00012 2.75746 R9 2.54351 -0.00005 0.00274 -0.00264 0.00010 2.54362 R10 2.45080 -0.00012 -0.00275 0.00263 -0.00013 2.45067 R11 2.61402 -0.00034 -0.00119 0.00083 -0.00036 2.61367 R12 2.50180 0.00010 0.00076 -0.00064 0.00012 2.50192 R13 2.50512 -0.00015 -0.00313 0.00286 -0.00027 2.50484 R14 2.56657 -0.00018 -0.00132 0.00113 -0.00019 2.56639 R15 2.18629 -0.00030 -0.00085 0.00075 -0.00010 2.18619 R16 2.97309 -0.00034 0.00235 -0.00308 -0.00073 2.97236 R17 2.93689 -0.00026 0.00031 -0.00074 -0.00044 2.93645 R18 2.91862 -0.00048 -0.00068 0.00013 -0.00055 2.91807 R19 2.90895 -0.00019 -0.00032 0.00009 -0.00023 2.90872 R20 2.85758 -0.00004 -0.00055 0.00040 -0.00015 2.85744 R21 2.06180 0.00016 0.00112 -0.00088 0.00024 2.06204 R22 2.06025 0.00003 0.00021 -0.00015 0.00006 2.06031 R23 2.05505 0.00023 0.00039 -0.00016 0.00024 2.05529 R24 2.63710 -0.00020 -0.00085 0.00069 -0.00016 2.63694 R25 2.64477 -0.00030 -0.00024 -0.00001 -0.00026 2.64452 R26 2.05828 -0.00005 -0.00055 0.00053 -0.00003 2.05825 R27 2.06221 0.00012 0.00036 -0.00026 0.00010 2.06232 R28 2.06339 0.00005 0.00018 -0.00011 0.00007 2.06346 R29 2.61721 0.00009 -0.00029 0.00037 0.00009 2.61729 R30 2.63180 0.00016 -0.00054 0.00067 0.00013 2.63193 R31 2.04314 0.00006 0.00038 -0.00032 0.00006 2.04320 R32 2.59376 0.00014 -0.00020 0.00035 0.00014 2.59390 R33 2.78571 -0.00008 0.00022 -0.00033 -0.00011 2.78559 R34 2.61703 -0.00007 0.00092 -0.00098 -0.00006 2.61697 R35 2.04428 -0.00004 -0.00004 -0.00001 -0.00005 2.04423 R36 2.61551 -0.00008 0.00081 -0.00087 -0.00006 2.61545 R37 2.04532 -0.00006 0.00006 -0.00013 -0.00007 2.04524 R38 2.03873 0.00006 0.00048 -0.00043 0.00005 2.03878 R39 2.03752 -0.00004 -0.00004 -0.00003 -0.00006 2.03745 R40 2.65600 -0.00015 -0.00144 0.00129 -0.00015 2.65585 R41 2.65479 -0.00041 -0.00065 0.00022 -0.00043 2.65436 R42 2.03942 0.00002 0.00006 -0.00009 -0.00002 2.03939 R43 2.61847 0.00010 0.00009 0.00002 0.00011 2.61858 R44 2.04574 0.00007 0.00074 -0.00067 0.00007 2.04581 R45 2.62121 0.00020 0.00006 0.00013 0.00019 2.62140 R46 2.04356 0.00011 0.00035 -0.00020 0.00015 2.04371 R47 2.65406 -0.00022 -0.00079 0.00056 -0.00023 2.65383 R48 2.04608 0.00000 0.00027 -0.00027 0.00000 2.04608 R49 2.65098 -0.00016 -0.00070 0.00054 -0.00016 2.65083 R50 2.04636 -0.00002 0.00031 -0.00034 -0.00003 2.04633 R51 2.69870 0.00025 0.00143 -0.00115 0.00028 2.69898 A1 1.55856 -0.00009 -0.00148 0.00130 -0.00018 1.55838 A2 1.89153 -0.00031 0.00156 -0.00226 -0.00070 1.89083 A3 2.10432 -0.00028 -0.00099 0.00060 -0.00039 2.10393 A4 1.90569 0.00001 -0.00137 0.00141 0.00004 1.90574 A5 2.27317 0.00027 0.00236 -0.00201 0.00035 2.27352 A6 1.96597 0.00006 0.00201 -0.00202 -0.00001 1.96595 A7 1.79763 -0.00011 0.00062 -0.00115 -0.00054 1.79710 A8 1.79860 -0.00009 0.00139 -0.00205 -0.00066 1.79795 A9 1.87102 0.00007 0.00164 -0.00161 0.00003 1.87105 A10 1.90305 -0.00010 0.00027 -0.00055 -0.00027 1.90278 A11 1.92556 0.00001 -0.00076 0.00080 0.00004 1.92560 A12 1.92051 0.00017 0.00178 -0.00145 0.00033 1.92084 A13 1.90873 -0.00014 -0.00421 0.00410 -0.00011 1.90862 A14 1.93395 -0.00001 0.00132 -0.00133 -0.00001 1.93394 A15 1.94992 -0.00020 -0.00279 0.00226 -0.00052 1.94940 A16 1.98202 -0.00002 -0.00018 -0.00033 -0.00049 1.98153 A17 1.85302 0.00010 0.00052 -0.00011 0.00040 1.85342 A18 1.92172 0.00014 -0.00086 0.00082 -0.00003 1.92170 A19 1.88890 0.00000 0.00233 -0.00195 0.00038 1.88928 A20 1.86261 -0.00002 0.00137 -0.00101 0.00036 1.86296 A21 1.96137 -0.00017 0.00049 -0.00089 -0.00040 1.96097 A22 1.88637 -0.00004 0.00009 -0.00043 -0.00033 1.88605 A23 1.87195 0.00023 0.00183 -0.00099 0.00085 1.87280 A24 1.89660 -0.00001 -0.00346 0.00290 -0.00056 1.89604 A25 1.94467 -0.00001 -0.00037 0.00062 0.00024 1.94492 A26 1.90128 0.00001 0.00153 -0.00133 0.00020 1.90148 A27 2.15339 -0.00046 0.00064 -0.00120 -0.00055 2.15284 A28 2.10794 0.00026 -0.00095 0.00125 0.00031 2.10825 A29 2.02182 0.00020 0.00026 -0.00003 0.00024 2.02206 A30 1.93372 -0.00013 -0.00462 0.00418 -0.00045 1.93328 A31 1.93300 -0.00006 0.00019 -0.00029 -0.00010 1.93291 A32 1.91364 0.00007 0.00136 -0.00112 0.00024 1.91388 A33 1.89956 0.00007 0.00116 -0.00111 0.00005 1.89960 A34 1.89502 0.00004 0.00120 -0.00113 0.00008 1.89510 A35 1.88789 0.00003 0.00086 -0.00066 0.00020 1.88809 A36 1.97663 0.00010 -0.00026 0.00048 0.00022 1.97685 A37 2.10093 0.00004 0.00190 -0.00185 0.00006 2.10099 A38 2.20488 -0.00014 -0.00150 0.00128 -0.00021 2.20466 A39 2.08545 -0.00023 -0.00057 0.00026 -0.00030 2.08515 A40 2.03165 0.00030 0.00055 -0.00016 0.00040 2.03205 A41 2.16608 -0.00007 0.00001 -0.00011 -0.00009 2.16599 A42 2.13631 -0.00012 -0.00063 0.00045 -0.00018 2.13614 A43 2.06362 0.00000 -0.00357 0.00347 -0.00010 2.06352 A44 2.08322 0.00012 0.00420 -0.00392 0.00027 2.08349 A45 1.99650 -0.00003 -0.00063 0.00059 -0.00003 1.99647 A46 2.08293 -0.00030 -0.00233 0.00171 -0.00062 2.08231 A47 2.20375 0.00033 0.00296 -0.00231 0.00065 2.20440 A48 2.04326 -0.00004 0.00106 -0.00108 -0.00003 2.04323 A49 2.11300 0.00002 0.00044 -0.00040 0.00004 2.11304 A50 2.12693 0.00002 -0.00150 0.00148 -0.00002 2.12691 A51 2.06450 0.00000 0.00168 -0.00162 0.00006 2.06456 A52 2.11895 0.00001 0.00122 -0.00120 0.00002 2.11897 A53 2.09973 -0.00001 -0.00289 0.00282 -0.00008 2.09965 A54 1.92596 0.00009 0.00012 0.00028 0.00040 1.92636 A55 2.14705 0.00000 -0.00001 0.00001 -0.00000 2.14705 A56 2.21014 -0.00009 -0.00009 -0.00030 -0.00039 2.20975 A57 1.92705 -0.00004 0.00037 -0.00036 0.00002 1.92707 A58 2.10230 0.00003 0.00097 -0.00097 -0.00001 2.10230 A59 2.25382 0.00001 -0.00134 0.00133 -0.00001 2.25381 A60 2.06623 -0.00005 0.00102 -0.00110 -0.00007 2.06616 A61 2.08256 0.00003 0.00136 -0.00129 0.00007 2.08263 A62 2.13439 0.00002 -0.00238 0.00239 0.00000 2.13439 A63 2.12072 0.00032 0.00191 -0.00126 0.00065 2.12137 A64 2.09426 -0.00026 -0.00220 0.00168 -0.00052 2.09374 A65 2.06821 -0.00006 0.00029 -0.00042 -0.00013 2.06808 A66 1.99687 0.00010 -0.00076 0.00151 0.00075 1.99762 A67 2.12674 -0.00001 0.00057 -0.00082 -0.00025 2.12649 A68 2.15957 -0.00010 0.00018 -0.00068 -0.00050 2.15907 A69 2.11223 0.00004 -0.00013 0.00020 0.00007 2.11229 A70 2.10102 -0.00005 -0.00074 0.00064 -0.00010 2.10091 A71 2.06992 0.00001 0.00087 -0.00083 0.00004 2.06995 A72 2.11162 -0.00002 -0.00119 0.00113 -0.00006 2.11157 A73 2.07890 -0.00010 -0.00269 0.00237 -0.00032 2.07858 A74 2.09267 0.00012 0.00388 -0.00350 0.00038 2.09304 A75 2.09238 0.00012 0.00113 -0.00090 0.00023 2.09261 A76 2.09719 0.00004 0.00135 -0.00117 0.00018 2.09737 A77 2.09361 -0.00016 -0.00248 0.00206 -0.00042 2.09319 A78 2.09273 0.00018 0.00199 -0.00163 0.00037 2.09310 A79 2.09752 -0.00003 0.00045 -0.00045 0.00000 2.09752 A80 2.09293 -0.00015 -0.00244 0.00208 -0.00037 2.09256 A81 2.08919 -0.00026 -0.00210 0.00162 -0.00048 2.08871 A82 2.09615 0.00011 0.00052 -0.00032 0.00020 2.09635 A83 2.09785 0.00015 0.00157 -0.00129 0.00028 2.09813 A84 3.14097 -0.00000 -0.00030 0.00023 -0.00007 3.14090 A85 3.14138 -0.00002 -0.00048 0.00014 -0.00034 3.14104 D1 0.00952 -0.00002 -0.00107 0.00051 -0.00056 0.00897 D2 3.11220 0.00003 0.00296 -0.00179 0.00116 3.11335 D3 -0.00685 0.00003 0.00140 -0.00097 0.00044 -0.00642 D4 3.13145 0.00001 0.00083 -0.00076 0.00007 3.13152 D5 -2.75604 -0.00026 0.00445 -0.00696 -0.00251 -2.75855 D6 -0.67746 -0.00007 0.00764 -0.00989 -0.00225 -0.67971 D7 1.45022 -0.00014 0.00898 -0.01139 -0.00241 1.44781 D8 3.13805 -0.00005 -0.00211 0.00160 -0.00051 3.13754 D9 -0.00058 -0.00011 -0.00258 0.00145 -0.00112 -0.00169 D10 -1.01700 0.00004 -0.00747 0.00864 0.00117 -1.01583 D11 1.07571 -0.00011 -0.01140 0.01142 0.00002 1.07573 D12 3.12321 -0.00000 -0.00858 0.00911 0.00053 3.12374 D13 2.12092 0.00010 -0.00691 0.00883 0.00192 2.12285 D14 -2.06955 -0.00005 -0.01084 0.01161 0.00077 -2.06878 D15 -0.02206 0.00006 -0.00802 0.00930 0.00129 -0.02077 D16 -0.00336 0.00012 0.00275 -0.00146 0.00129 -0.00207 D17 -3.13628 -0.00000 -0.00036 0.00021 -0.00016 -3.13643 D18 3.14158 0.00006 0.00224 -0.00164 0.00061 -3.14100 D19 0.00866 -0.00006 -0.00088 0.00003 -0.00084 0.00782 D20 -0.00939 0.00001 0.00041 0.00011 0.00052 -0.00888 D21 -3.10930 -0.00006 -0.00398 0.00267 -0.00133 -3.11063 D22 0.00402 0.00002 0.00072 -0.00090 -0.00018 0.00384 D23 -3.13394 0.00000 -0.00015 0.00003 -0.00012 -3.13406 D24 0.00437 0.00006 0.00163 -0.00101 0.00062 0.00498 D25 -3.13976 0.00001 -0.00037 0.00040 0.00003 -3.13973 D26 0.00562 -0.00008 -0.00163 0.00078 -0.00086 0.00477 D27 3.13814 0.00005 0.00162 -0.00096 0.00066 3.13880 D28 -0.00634 0.00001 -0.00005 0.00018 0.00013 -0.00621 D29 3.13784 0.00006 0.00199 -0.00126 0.00073 3.13857 D30 -0.91298 -0.00002 0.00439 -0.00315 0.00124 -0.91174 D31 1.27340 -0.00001 0.00087 -0.00047 0.00040 1.27379 D32 -2.96861 0.00002 0.00278 -0.00195 0.00082 -2.96779 D33 -2.98028 -0.00003 0.00213 -0.00076 0.00137 -2.97891 D34 -0.79390 -0.00002 -0.00139 0.00192 0.00053 -0.79338 D35 1.24728 0.00001 0.00051 0.00044 0.00095 1.24823 D36 1.17476 -0.00004 0.00209 -0.00085 0.00124 1.17600 D37 -2.92205 -0.00003 -0.00144 0.00184 0.00040 -2.92165 D38 -0.88087 0.00000 0.00047 0.00035 0.00082 -0.88005 D39 1.15212 -0.00031 -0.01494 -0.00055 -0.01549 1.13663 D40 -0.93464 -0.00014 -0.01307 -0.00139 -0.01447 -0.94910 D41 -3.02959 -0.00014 -0.01250 -0.00200 -0.01451 -3.04409 D42 -3.08358 -0.00018 -0.01177 -0.00366 -0.01543 -3.09901 D43 1.11284 -0.00002 -0.00990 -0.00450 -0.01440 1.09844 D44 -0.98210 -0.00002 -0.00933 -0.00511 -0.01444 -0.99655 D45 -0.97048 -0.00025 -0.01501 -0.00034 -0.01536 -0.98583 D46 -3.05724 -0.00008 -0.01314 -0.00119 -0.01433 -3.07157 D47 1.13100 -0.00008 -0.01257 -0.00180 -0.01437 1.11663 D48 -3.10812 0.00014 0.00709 0.00499 0.01208 -3.09604 D49 0.04282 0.00014 0.01081 0.00161 0.01242 0.05524 D50 1.12125 0.00013 0.00808 0.00401 0.01209 1.13334 D51 -2.01099 0.00013 0.01179 0.00063 0.01243 -1.99857 D52 -0.99880 0.00001 0.00780 0.00396 0.01176 -0.98704 D53 2.15214 0.00002 0.01151 0.00058 0.01209 2.16424 D54 1.12757 -0.00004 0.00363 -0.00432 -0.00069 1.12688 D55 -0.98216 0.00001 0.00513 -0.00551 -0.00039 -0.98255 D56 -3.06424 -0.00003 0.00309 -0.00381 -0.00072 -3.06497 D57 -1.09180 0.00003 0.00661 -0.00624 0.00036 -1.09143 D58 3.08165 0.00008 0.00810 -0.00744 0.00067 3.08232 D59 0.99957 0.00004 0.00606 -0.00573 0.00033 0.99990 D60 -3.12163 -0.00003 0.00410 -0.00437 -0.00027 -3.12190 D61 1.05182 0.00002 0.00560 -0.00556 0.00004 1.05186 D62 -1.03026 -0.00002 0.00355 -0.00386 -0.00030 -1.03056 D63 1.92494 0.00005 0.00162 -0.00249 -0.00088 1.92406 D64 -1.26105 0.00012 0.00624 -0.00516 0.00109 -1.25996 D65 -2.15688 -0.00011 -0.00289 0.00093 -0.00197 -2.15884 D66 0.94033 -0.00005 0.00174 -0.00174 -0.00000 0.94033 D67 -0.11064 -0.00005 0.00020 -0.00153 -0.00133 -0.11196 D68 2.98657 0.00002 0.00483 -0.00419 0.00064 2.98721 D69 0.00734 0.00006 0.00286 -0.00195 0.00090 0.00824 D70 -3.13491 -0.00000 0.00256 -0.00244 0.00012 -3.13479 D71 3.14001 0.00006 -0.00070 0.00128 0.00058 3.14059 D72 -0.00223 -0.00000 -0.00100 0.00079 -0.00021 -0.00244 D73 3.13511 -0.00001 -0.00284 0.00266 -0.00019 3.13492 D74 0.00264 0.00001 -0.00345 0.00363 0.00018 0.00283 D75 0.00219 -0.00000 0.00060 -0.00047 0.00013 0.00232 D76 -3.13028 0.00002 -0.00000 0.00050 0.00050 -3.12978 D77 -3.14119 -0.00006 0.00040 -0.00103 -0.00063 3.14137 D78 0.00123 -0.00005 0.00046 -0.00102 -0.00056 0.00067 D79 0.00104 0.00001 0.00069 -0.00056 0.00014 0.00117 D80 -3.13973 0.00002 0.00075 -0.00054 0.00021 -3.13953 D81 -0.00100 0.00001 0.00006 -0.00006 0.00000 -0.00100 D82 -3.14007 0.00000 -0.00091 0.00089 -0.00002 -3.14009 D83 3.13137 -0.00002 0.00063 -0.00100 -0.00037 3.13100 D84 -0.00771 -0.00002 -0.00034 -0.00005 -0.00039 -0.00810 D85 0.00329 -0.00004 -0.00150 0.00125 -0.00025 0.00304 D86 -3.13464 -0.00001 -0.00087 0.00103 0.00015 -3.13449 D87 3.14096 -0.00002 -0.00058 0.00026 -0.00032 3.14064 D88 0.00302 0.00001 0.00005 0.00004 0.00009 0.00311 D89 -3.02483 -0.00001 0.00334 -0.00380 -0.00047 -3.02530 D90 0.11791 -0.00001 0.00371 -0.00431 -0.00060 0.11731 D91 0.12086 -0.00002 0.00236 -0.00276 -0.00040 0.12046 D92 -3.01958 -0.00003 0.00274 -0.00327 -0.00053 -3.02011 D93 3.14158 0.00000 0.00022 -0.00027 -0.00005 3.14153 D94 0.00032 -0.00000 0.00004 -0.00003 0.00002 0.00033 D95 -0.00084 -0.00001 0.00017 -0.00029 -0.00012 -0.00096 D96 3.14108 -0.00001 -0.00001 -0.00005 -0.00006 3.14103 D97 -3.14158 -0.00001 -0.00058 0.00056 -0.00002 3.14158 D98 -0.00033 -0.00000 -0.00040 0.00032 -0.00008 -0.00041 D99 -0.00248 -0.00000 0.00038 -0.00038 0.00000 -0.00248 D100 3.13878 0.00000 0.00056 -0.00062 -0.00006 3.13871 D101 -3.13565 -0.00000 0.00062 -0.00069 -0.00007 -3.13572 D102 0.01333 0.00000 0.00152 -0.00147 0.00005 0.01338 D103 0.00481 0.00000 0.00025 -0.00019 0.00006 0.00487 D104 -3.12939 0.00001 0.00115 -0.00097 0.00017 -3.12922 D105 3.13669 0.00000 -0.00074 0.00078 0.00004 3.13673 D106 -0.00349 -0.00000 -0.00130 0.00131 0.00001 -0.00347 D107 -0.00379 -0.00000 -0.00038 0.00029 -0.00009 -0.00388 D108 3.13922 -0.00000 -0.00094 0.00082 -0.00011 3.13911 D109 -0.00263 -0.00000 0.00005 -0.00006 -0.00002 -0.00265 D110 -3.14024 0.00000 0.00027 -0.00022 0.00006 -3.14018 D111 3.13170 -0.00001 -0.00084 0.00071 -0.00013 3.13157 D112 -0.00591 -0.00000 -0.00062 0.00056 -0.00006 -0.00597 D113 0.00061 0.00000 0.00020 -0.00013 0.00007 0.00068 D114 -3.13975 -0.00000 0.00005 -0.00009 -0.00004 -3.13979 D115 3.14077 0.00000 0.00076 -0.00066 0.00010 3.14087 D116 0.00041 -0.00000 0.00061 -0.00062 -0.00002 0.00040 D117 -0.00065 0.00000 -0.00023 0.00023 0.00000 -0.00065 D118 -3.14159 0.00000 -0.00003 0.00013 0.00010 -3.14149 D119 3.13697 -0.00000 -0.00044 0.00037 -0.00007 3.13690 D120 -0.00397 0.00000 -0.00025 0.00028 0.00003 -0.00394 D121 0.00165 -0.00000 0.00010 -0.00013 -0.00003 0.00162 D122 -3.14060 -0.00000 -0.00009 -0.00004 -0.00013 -3.14072 D123 -3.14117 0.00000 0.00026 -0.00017 0.00009 -3.14108 D124 -0.00023 0.00000 0.00006 -0.00008 -0.00001 -0.00024 Item Value Threshold Converged? Maximum Force 0.000477 0.000450 NO RMS Force 0.000121 0.000300 YES Maximum Displacement 0.106282 0.001800 NO RMS Displacement 0.014067 0.001200 NO Predicted change in Energy=-2.423922D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746048 -1.710988 2.554652 2 9 0 -3.580736 -1.121722 1.763788 3 9 0 -7.069199 -1.203348 -1.372569 4 8 0 -0.926422 0.286123 -1.315491 5 7 0 -2.126302 2.080990 0.695769 6 7 0 1.558235 -1.014041 0.219236 7 7 0 -1.800749 2.804320 -0.410061 8 7 0 -3.436550 3.839271 0.747079 9 7 0 8.706083 0.940411 -1.604149 10 6 0 -1.589996 -0.208464 -0.164139 11 6 0 -0.889752 -1.560123 0.231725 12 6 0 -1.444014 0.824557 0.987457 13 6 0 -3.078584 -0.475441 -0.476086 14 6 0 -0.808688 -2.529536 -0.961123 15 6 0 0.480204 -1.373659 0.843991 16 6 0 -3.995260 -0.916959 0.478865 17 6 0 -3.583957 -0.291805 -1.768080 18 6 0 2.664288 -0.969110 1.048436 19 6 0 -5.331346 -1.168624 0.214670 20 6 0 -4.918346 -0.530029 -2.088123 21 6 0 -3.103852 2.716575 1.368231 22 6 0 2.409516 -1.313970 2.352388 23 6 0 -5.766098 -0.965017 -1.084299 24 6 0 3.968379 -0.567616 0.490726 25 6 0 -2.615908 3.844872 -0.334992 26 6 0 5.147049 -0.637670 1.252977 27 6 0 4.052178 -0.100737 -0.831387 28 6 0 6.366293 -0.250911 0.720049 29 6 0 5.267411 0.288042 -1.375760 30 6 0 6.435525 0.216649 -0.602364 31 6 0 7.689817 0.616350 -1.156307 32 1 0 -1.517882 -2.014805 0.999450 33 1 0 -0.384810 1.040204 1.129836 34 1 0 -1.854849 0.442027 1.919006 35 1 0 -0.172693 -2.123243 -1.746456 36 1 0 -1.801132 -2.718508 -1.373855 37 1 0 -0.389433 -3.482574 -0.632084 38 1 0 -1.086335 1.245563 -1.373027 39 1 0 -2.904072 0.038975 -2.540977 40 1 0 -6.000181 -1.508307 0.994080 41 1 0 -5.292007 -0.384036 -3.093324 42 1 0 -3.528050 2.338702 2.285422 43 1 0 3.086712 -1.354156 3.190391 44 1 0 -2.612578 4.625604 -1.080057 45 1 0 5.119353 -1.003702 2.271443 46 1 0 3.151528 -0.045043 -1.427484 47 1 0 7.266011 -0.311852 1.319317 48 1 0 5.316751 0.647575 -2.396012 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437765 0.000000 3 F 8.761213 4.691777 0.000000 4 O 4.665149 4.302252 6.321036 0.000000 5 N 5.107341 3.676059 6.284675 2.950665 0.000000 6 N 2.568959 5.367147 8.775096 3.196770 4.835505 7 N 5.971910 4.827813 6.689125 2.815238 1.360901 8 N 7.181005 5.066156 6.566358 4.814541 2.193385 9 N 9.364171 12.905864 15.921961 9.659014 11.132434 10 C 3.886708 2.917874 5.698401 1.417942 2.503730 11 C 2.845100 3.127428 6.394264 2.409118 3.873254 12 C 3.698847 2.992703 6.428439 2.421029 1.459185 13 C 5.033861 2.384716 4.154340 2.432361 2.969078 14 C 3.930381 4.134167 6.412649 2.840312 5.073297 15 C 1.763753 4.171419 7.869920 3.065426 4.330178 16 C 5.236351 1.365571 3.599851 3.752984 3.539456 17 C 6.280846 3.628066 3.624121 2.757051 3.718261 18 C 2.549258 6.287714 10.032792 4.478500 5.690100 19 C 6.534860 2.338076 2.353863 4.884777 4.589527 20 C 7.418583 4.120257 2.364645 4.147110 4.728952 21 C 5.986037 3.887983 6.213032 4.225005 1.346023 22 C 1.722109 6.022170 10.184968 5.209809 5.902862 23 C 7.497098 3.593322 1.355719 5.004125 5.069015 24 C 3.993809 7.675732 11.211787 5.286811 6.648480 25 C 7.107768 5.477484 6.811233 4.059610 2.100824 26 C 4.713299 8.756111 12.508006 6.658639 7.784807 27 C 4.998867 8.126422 11.188998 5.017019 6.727983 28 C 6.089725 10.039477 13.630798 7.590489 8.806959 29 C 6.315615 9.493888 12.426432 6.194126 7.884978 30 C 6.786213 10.378603 13.601000 7.396732 8.858092 31 C 8.209972 11.771712 14.872344 8.624034 10.096115 32 H 2.763392 2.374274 6.091146 3.317084 4.151859 33 H 3.298181 3.910213 7.481752 2.615647 2.074715 34 H 3.435722 2.334114 6.382098 3.368718 2.063055 35 H 4.417417 4.993958 6.967625 2.561032 5.239907 36 H 4.789195 3.944809 5.481628 3.129909 5.236817 37 H 3.818785 4.636620 7.096652 3.867620 5.977721 38 H 5.246474 4.654641 6.464660 0.974375 2.461582 39 H 6.507778 4.509555 4.500758 2.339658 3.905288 40 H 6.927342 2.568192 2.614734 5.856375 5.289516 41 H 8.373681 5.202323 2.605893 4.761106 5.518629 42 H 5.894098 3.499916 6.202157 4.893682 2.135020 43 H 2.451571 6.822323 11.134895 6.252898 6.723011 44 H 8.040141 6.485101 7.343277 4.661507 3.140873 45 H 4.439174 8.715687 12.723187 7.147107 8.031039 46 H 4.941570 7.527737 10.286299 4.092907 6.073195 47 H 6.781856 10.886018 14.612984 8.626456 9.712366 48 H 7.138853 9.979961 12.565234 6.346289 8.186136 6 7 8 9 10 6 N 0.000000 7 N 5.124321 0.000000 8 N 6.984350 2.255204 0.000000 9 N 7.631274 10.737481 12.703354 0.000000 10 C 3.272199 3.030143 4.541392 10.459578 0.000000 11 C 2.508187 4.504461 5.992097 10.084798 1.572905 12 C 3.603347 2.449444 3.621668 10.476369 1.553903 13 C 4.719497 3.520519 4.499001 11.922899 1.544177 14 C 3.048327 5.453244 7.098262 10.148146 2.575461 15 C 1.296841 4.922489 6.521119 8.888948 2.580645 16 C 5.560409 4.410667 4.796438 13.004341 2.588574 17 C 5.559963 3.822308 4.838754 12.352745 2.560362 18 C 1.383092 6.025159 7.773775 6.869189 4.488636 19 C 6.891317 5.351606 5.380773 14.311029 3.881122 20 C 6.892335 4.863454 5.415244 13.712092 3.857854 21 C 6.080521 2.206377 1.325505 12.307086 3.632599 22 C 2.316241 6.505210 7.956720 7.770661 4.852951 23 C 7.439587 5.512394 5.644637 14.606331 4.342683 24 C 2.466129 6.742715 8.620867 5.395228 5.608330 25 C 6.429593 1.323959 1.358074 11.757301 4.184641 26 C 3.753646 7.929999 9.694180 4.829102 6.897841 27 C 2.856166 6.547795 8.607920 4.831146 5.682513 28 C 4.893935 8.792733 10.621962 3.506531 8.005381 29 C 4.242337 7.564596 9.637252 3.507450 6.981302 30 C 5.096821 8.635347 10.601993 2.585118 8.048711 31 C 6.492040 9.768056 11.739086 1.156882 9.369079 32 H 3.327576 5.028986 6.165646 10.956345 2.149885 33 H 2.970613 2.736470 4.158653 9.493628 2.164721 34 H 4.081482 3.317817 3.926380 11.144250 2.198358 35 H 2.844361 5.358861 7.240308 9.393556 2.859869 36 H 4.090048 5.606293 7.083602 11.128444 2.794335 37 H 3.257578 6.447181 8.049623 10.160518 3.518539 38 H 3.825554 1.966575 4.092150 9.799897 1.956855 39 H 5.351617 3.661319 5.053425 11.682719 2.727157 40 H 7.614088 6.181067 5.935469 15.133447 4.741392 41 H 7.635167 5.436396 6.002311 14.139247 4.723964 42 H 6.432753 3.235120 2.150948 12.913481 4.030442 43 H 3.358524 7.358224 8.688752 7.734985 5.868311 44 H 7.133683 2.103577 2.153062 11.915007 5.025216 45 H 4.110136 8.341421 9.948948 5.627114 7.181909 46 H 2.487815 5.803366 7.951063 5.644060 4.909663 47 H 5.855080 9.742043 11.493655 3.491221 8.979988 48 H 4.871030 7.697685 9.832916 3.492902 7.308708 11 12 13 14 15 11 C 0.000000 12 C 2.562233 0.000000 13 C 2.543328 2.550249 0.000000 14 C 1.539227 3.930718 3.099516 0.000000 15 C 1.512091 2.924954 3.900560 2.501146 0.000000 16 C 3.181025 3.130559 1.395408 3.850742 4.513499 17 C 3.587003 3.663141 1.399419 3.655234 4.950831 18 C 3.694255 4.483203 5.962252 4.305208 2.230624 19 C 4.458848 4.436363 2.456132 4.867136 5.849119 20 C 4.761550 4.833743 2.446706 4.707170 6.201076 21 C 4.948134 2.545541 3.686612 6.181857 5.463542 22 C 3.929754 4.613679 6.230781 4.776378 2.449707 23 C 5.085746 5.116166 2.798632 5.199885 6.549929 24 C 4.965238 5.610605 7.113572 5.364453 3.597481 25 C 5.702171 3.499215 4.347307 6.655160 6.181341 26 C 6.191676 6.756532 8.406962 6.629645 4.742193 27 C 5.261434 5.862806 7.149434 5.435431 4.145627 28 C 7.389364 7.888539 9.522965 7.713548 5.993494 29 C 6.626491 7.135536 8.428995 6.710413 5.532260 30 C 7.583687 8.061280 9.540084 7.755570 6.331420 31 C 8.959501 9.384346 10.844960 9.064175 7.742083 32 H 1.091185 2.840349 2.642468 2.147499 2.104182 33 H 2.797011 1.090270 3.483185 4.158705 2.580057 34 H 2.790509 1.087612 2.841784 4.268464 3.147197 35 H 2.178182 4.216641 3.573974 1.089179 2.774629 36 H 2.179531 4.272778 2.732988 1.091331 3.454266 37 H 2.166173 4.720851 4.037167 1.091936 2.717092 38 H 3.238170 2.424266 2.781261 3.807640 3.772206 39 H 3.781861 3.898558 2.135147 3.672032 4.990678 40 H 5.167238 5.118686 3.429859 5.640685 6.483521 41 H 5.640831 5.737640 3.428926 5.408290 7.056927 42 H 5.136062 2.884537 3.968292 6.452498 5.650261 43 H 4.960685 5.488825 7.226760 5.812979 3.507115 44 H 6.553787 4.481976 5.157771 7.379986 7.018434 45 H 6.370196 6.933178 8.662225 6.922378 4.867874 46 H 4.623893 5.263758 6.317016 4.698244 3.749772 47 H 8.322110 8.790114 10.500518 8.678669 6.884806 48 H 7.092222 7.562217 8.684983 7.047974 6.162402 16 17 18 19 20 16 C 0.000000 17 C 2.368280 0.000000 18 C 6.684064 6.887094 0.000000 19 C 1.385013 2.784507 8.041464 0.000000 20 C 2.755219 1.392757 8.217490 2.425125 0.000000 21 C 3.845536 4.372333 6.852589 4.624630 5.077323 22 C 6.684973 7.344711 1.372635 8.031930 8.604084 23 C 2.362553 2.383801 8.695975 1.384842 1.384038 24 C 7.971307 7.887715 1.474073 9.323213 9.253419 25 C 5.023943 4.483632 7.277964 5.728078 5.245421 26 C 9.179274 9.245370 2.513124 10.543091 10.605975 27 C 8.194159 7.695743 2.492799 9.501850 9.068295 28 C 10.385739 10.256702 3.785299 11.744462 11.632146 29 C 9.523064 8.879012 3.772719 10.815961 10.243356 30 C 10.547768 10.099873 4.284086 11.876270 11.474990 31 C 11.898144 11.326826 5.712312 13.214250 12.694417 32 H 2.759289 3.859613 4.311198 3.984271 4.827092 33 H 4.158076 4.517378 3.652529 5.494057 5.777009 34 H 2.915854 4.137986 4.813710 4.193446 5.136827 35 H 4.584669 3.871867 4.146313 5.600805 5.017598 36 H 3.390037 3.036900 5.372882 4.169888 3.875131 37 H 4.562738 4.655800 4.297309 5.522125 5.598984 38 H 4.070362 2.959338 4.983516 5.135095 4.283503 39 H 3.350215 1.081216 6.701250 3.865688 2.141527 40 H 2.152869 3.866205 8.681400 1.081760 3.409893 41 H 3.837459 2.163842 8.988833 3.399993 1.082296 42 H 3.752500 4.832553 7.128591 4.454349 5.412064 43 H 7.595910 8.379311 2.216907 8.930456 9.624077 44 H 5.921321 5.059433 7.979763 6.530015 5.737012 45 H 9.289620 9.621442 2.743043 10.652447 10.953793 46 H 7.447884 6.748603 2.687281 8.713108 8.111382 47 H 11.308791 11.280702 4.656310 12.674688 12.653727 48 H 9.870473 8.972142 4.638259 11.112885 10.307219 21 22 23 24 25 21 C 0.000000 22 C 6.900078 0.000000 23 C 5.163001 8.875429 0.000000 24 C 7.846807 2.540252 9.869076 0.000000 25 C 2.100503 7.687037 5.798292 7.968983 0.000000 26 C 8.907391 3.026578 11.165428 1.405417 9.103753 27 C 7.999021 3.782420 9.859487 1.404629 7.763865 28 C 9.945339 4.410296 12.286600 2.429585 9.928166 29 C 9.138123 4.963174 11.108259 2.429693 8.710967 30 C 10.056470 5.223228 12.268178 2.810112 9.755200 31 C 11.282177 6.627115 13.548710 4.238348 10.830783 32 H 5.003725 4.212608 4.846793 5.696685 6.109191 33 H 3.203161 3.852924 6.154800 4.684422 3.871651 34 H 2.652721 4.632079 5.128107 6.080243 4.151996 35 H 6.458855 4.911542 5.750314 4.957160 6.601509 36 H 6.225451 5.795443 4.345058 6.433525 6.694852 37 H 7.056825 4.630770 5.954084 5.361736 7.664002 38 H 3.707931 5.714096 5.183648 5.684305 3.189596 39 H 4.742506 7.349129 3.364684 7.535898 4.408431 40 H 5.135985 8.520901 2.160931 10.025490 6.471187 41 H 5.857242 9.478080 2.144407 9.931458 5.714330 42 H 1.078875 6.971456 5.222876 8.237966 3.157075 43 H 7.629823 1.078174 9.838529 2.946892 8.483991 44 H 3.143224 8.501861 6.418703 8.529120 1.079201 45 H 9.070687 2.728743 11.391029 2.164686 9.494021 46 H 7.387309 4.055636 8.971520 2.149385 7.041895 47 H 10.803139 5.065277 13.268002 3.409745 10.847461 48 H 9.452875 5.903132 11.276107 3.409993 8.797590 26 27 28 29 30 26 C 0.000000 27 C 2.414873 0.000000 28 C 1.385695 2.790096 0.000000 29 C 2.789568 1.387185 2.427021 0.000000 30 C 2.415020 2.415270 1.404344 1.402757 0.000000 31 C 3.720602 3.721854 2.454499 2.454383 1.428237 32 H 6.810439 6.167754 8.083910 7.548837 8.414386 33 H 5.782032 4.983474 6.885659 6.228272 7.084895 34 H 7.115892 6.538519 8.336957 7.848936 8.668242 35 H 6.285156 4.772570 7.235166 5.962084 7.102999 36 H 7.714100 6.434923 8.785232 7.681383 8.777976 37 H 6.503812 5.586095 7.609977 6.838896 7.763066 38 H 7.021221 5.339496 7.884293 6.425491 7.630921 39 H 8.925945 7.164610 9.831480 8.257900 9.540328 40 H 11.184175 10.313269 12.433255 11.653396 12.655864 41 H 11.310550 9.618233 12.266845 10.719283 12.004195 42 H 9.229414 8.551329 10.346716 9.745235 10.588449 43 H 2.917519 4.321792 4.251517 5.319963 5.297827 44 H 9.662138 8.174295 10.375013 8.999784 10.076469 45 H 1.082598 3.403199 2.127998 3.872029 3.388264 46 H 3.393844 1.081482 3.871563 2.142565 3.396166 47 H 2.144892 3.872831 1.082741 3.408477 2.159139 48 H 3.872437 2.146431 3.408614 1.082872 2.157434 31 32 33 34 35 31 C 0.000000 32 H 9.815904 0.000000 33 H 8.402720 3.260971 0.000000 34 H 10.029386 2.644836 1.772462 0.000000 35 H 8.347018 3.059623 4.280823 4.779736 0.000000 36 H 10.062142 2.491587 4.733112 4.564516 1.773410 37 H 9.074705 2.467721 4.853855 4.904896 1.771040 38 H 8.801347 4.055229 2.607419 3.474733 3.510419 39 H 10.699587 4.321360 4.563333 4.599431 3.573077 40 H 14.019785 4.510828 6.168122 4.673656 6.469026 41 H 13.163607 5.801226 6.629036 6.133505 5.571917 42 H 11.859702 4.964628 3.591857 2.555629 6.886466 43 H 6.630630 5.141884 4.693646 5.409411 5.965541 44 H 11.055282 7.043986 4.764626 5.202965 7.207223 45 H 4.580536 6.833242 5.981357 7.131189 6.738148 46 H 4.594240 5.619017 4.497036 6.041527 3.933332 47 H 2.677663 8.953164 7.771681 9.171590 8.247086 48 H 2.677552 8.082675 6.715174 8.372185 6.183313 36 37 38 39 40 36 H 0.000000 37 H 1.768308 0.000000 38 H 4.028000 4.836316 0.000000 39 H 3.190981 4.729544 2.474698 0.000000 40 H 4.970284 6.166250 6.110064 4.947383 0.000000 41 H 4.537900 6.300307 4.827286 2.487219 4.297949 42 H 6.476722 7.228418 4.532238 5.382585 4.751681 43 H 6.825307 5.587939 6.708029 8.407074 9.349822 44 H 7.394642 8.419359 3.720205 4.822492 7.307719 45 H 8.007613 6.702388 7.540021 9.413921 11.204032 46 H 5.628421 4.998768 4.430362 6.157696 9.579086 47 H 9.760033 8.512772 8.912685 10.883729 13.324006 48 H 7.939746 7.261550 6.511804 8.244595 12.008893 41 42 43 44 45 41 H 0.000000 42 H 6.281381 0.000000 43 H 10.518039 7.629630 0.000000 44 H 6.027361 4.170666 9.299256 0.000000 45 H 11.728645 9.270893 2.258078 10.134317 0.000000 46 H 8.612968 8.005290 4.800286 7.427016 4.298072 47 H 13.310914 11.156638 4.696154 11.301415 2.448130 48 H 10.681583 10.149199 6.339393 8.968317 4.954877 46 47 48 46 H 0.000000 47 H 4.954299 0.000000 48 H 2.471024 4.303926 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): 0.2704685 0.0617375 0.0586777 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 3073.7554003469 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 : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.02D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 5.97D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-115195.chk" B after Tr= 0.000298 0.000730 0.000560 Rot= 1.000000 -0.000052 -0.000067 -0.000006 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= 42706587. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1359. Iteration 1 A*A^-1 deviation from orthogonality is 2.73D-15 for 1660 1456. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 75. Iteration 1 A^-1*A deviation from orthogonality is 3.69D-15 for 1359 328. Error on total polarization charges = 0.01879 SCF Done: E(RB3LYP) = -1795.82153927 A.U. after 12 cycles NFock= 12 Conv=0.42D-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 -0.000105245 0.000029730 -0.000141322 2 9 0.000078274 -0.000099042 -0.000071741 3 9 -0.000090863 -0.000012605 0.000004830 4 8 0.000065826 -0.000293368 -0.000011677 5 7 -0.000184592 -0.000236270 0.000086110 6 7 0.000093051 -0.000044597 0.000085245 7 7 -0.000196896 0.000237319 0.000194510 8 7 0.000199771 -0.000080471 -0.000197079 9 7 -0.000166802 -0.000050839 0.000072220 10 6 0.000023182 -0.000010153 0.000105515 11 6 -0.000049666 0.000107842 -0.000219101 12 6 0.000097588 0.000062987 0.000019965 13 6 0.000073299 0.000121843 -0.000224403 14 6 -0.000005485 0.000019843 0.000031654 15 6 0.000101589 -0.000116983 0.000165526 16 6 0.000063710 -0.000042111 0.000150136 17 6 0.000146012 -0.000059062 0.000111261 18 6 -0.000075464 0.000116106 -0.000104342 19 6 -0.000098040 -0.000000411 -0.000054802 20 6 -0.000168490 -0.000061439 0.000023457 21 6 0.000255196 0.000024681 0.000036742 22 6 0.000040858 -0.000060990 0.000065816 23 6 0.000191150 0.000039949 -0.000025961 24 6 0.000041334 0.000006634 -0.000072007 25 6 -0.000192839 0.000248717 -0.000123774 26 6 -0.000034743 0.000057439 -0.000124415 27 6 -0.000075560 -0.000066241 0.000126412 28 6 -0.000141247 0.000007680 -0.000098705 29 6 0.000088967 -0.000042936 0.000177727 30 6 -0.000000037 0.000001885 -0.000011026 31 6 0.000287317 0.000089762 -0.000120113 32 1 -0.000105249 -0.000113831 0.000112157 33 1 -0.000027776 0.000023663 -0.000022414 34 1 -0.000005822 -0.000014378 -0.000012391 35 1 -0.000026767 0.000034399 0.000080897 36 1 -0.000078068 0.000021066 -0.000017141 37 1 0.000001421 -0.000030010 -0.000002367 38 1 -0.000029755 0.000155154 -0.000041350 39 1 0.000074963 0.000035214 0.000010010 40 1 0.000009019 0.000006544 -0.000017422 41 1 0.000005967 0.000002036 0.000033373 42 1 -0.000049899 -0.000033688 0.000025335 43 1 0.000007158 -0.000003789 -0.000023495 44 1 -0.000012898 0.000042147 -0.000012264 45 1 -0.000017183 -0.000023447 0.000047057 46 1 -0.000066434 -0.000017769 0.000015733 47 1 0.000032850 0.000017166 -0.000033741 48 1 0.000027321 0.000004624 0.000001366 ------------------------------------------------------------------- Cartesian Forces: Max 0.000293368 RMS 0.000100030 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000384372 RMS 0.000084465 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= -8.93D-06 DEPred=-2.42D-05 R= 3.68D-01 Trust test= 3.68D-01 RLast= 5.40D-02 DXMaxT set to 3.53D-01 ITU= 0 1 1 -1 0 Eigenvalues --- 0.00250 0.00295 0.00616 0.00719 0.00835 Eigenvalues --- 0.00922 0.01102 0.01174 0.01458 0.01578 Eigenvalues --- 0.01604 0.01685 0.01695 0.01710 0.01753 Eigenvalues --- 0.01926 0.02042 0.02053 0.02113 0.02119 Eigenvalues --- 0.02129 0.02141 0.02154 0.02156 0.02162 Eigenvalues --- 0.02186 0.02195 0.02227 0.02237 0.02261 Eigenvalues --- 0.02279 0.02284 0.02289 0.02348 0.02446 Eigenvalues --- 0.02488 0.02527 0.02874 0.03649 0.04731 Eigenvalues --- 0.04830 0.05015 0.05433 0.05476 0.05622 Eigenvalues --- 0.05851 0.06584 0.07155 0.09376 0.12876 Eigenvalues --- 0.14397 0.15831 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16021 0.16072 0.16886 Eigenvalues --- 0.17199 0.18393 0.19348 0.21821 0.22140 Eigenvalues --- 0.22275 0.22580 0.22744 0.23359 0.23649 Eigenvalues --- 0.23946 0.24113 0.24466 0.24742 0.24900 Eigenvalues --- 0.24990 0.25000 0.25000 0.25000 0.25023 Eigenvalues --- 0.25423 0.26625 0.27131 0.28090 0.28567 Eigenvalues --- 0.28662 0.30892 0.31805 0.32264 0.34503 Eigenvalues --- 0.34573 0.34676 0.34779 0.35011 0.35175 Eigenvalues --- 0.35233 0.35573 0.35615 0.35635 0.35708 Eigenvalues --- 0.35743 0.35791 0.35802 0.36077 0.36157 Eigenvalues --- 0.36229 0.38015 0.40659 0.41380 0.41754 Eigenvalues --- 0.42190 0.42715 0.43218 0.44599 0.45055 Eigenvalues --- 0.45944 0.46402 0.46702 0.46995 0.47245 Eigenvalues --- 0.47538 0.47874 0.48198 0.48473 0.50439 Eigenvalues --- 0.51067 0.52240 0.52950 0.53843 0.57965 Eigenvalues --- 0.60986 0.65262 1.30079 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 1 RFO step: Lambda=-1.51246128D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.49671 0.38858 0.07185 0.02216 0.02070 Iteration 1 RMS(Cart)= 0.00872933 RMS(Int)= 0.00000885 Iteration 2 RMS(Cart)= 0.00002326 RMS(Int)= 0.00000030 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33301 -0.00014 0.00028 -0.00087 -0.00059 3.33242 R2 3.25431 0.00008 0.00006 0.00020 0.00026 3.25458 R3 2.58056 -0.00003 0.00008 -0.00016 -0.00007 2.58048 R4 2.56194 0.00009 -0.00029 0.00053 0.00025 2.56219 R5 2.67952 0.00001 -0.00004 -0.00002 -0.00006 2.67946 R6 1.84130 0.00016 0.00003 0.00008 0.00011 1.84142 R7 2.57173 0.00019 0.00021 -0.00020 0.00000 2.57173 R8 2.75746 0.00026 -0.00003 0.00044 0.00040 2.75786 R9 2.54362 -0.00011 0.00003 -0.00014 -0.00011 2.54351 R10 2.45067 -0.00005 -0.00006 -0.00005 -0.00011 2.45057 R11 2.61367 -0.00015 0.00019 -0.00073 -0.00054 2.61313 R12 2.50192 0.00007 -0.00005 0.00024 0.00018 2.50210 R13 2.50484 0.00013 0.00007 -0.00014 -0.00007 2.50478 R14 2.56639 -0.00022 0.00007 -0.00050 -0.00043 2.56596 R15 2.18619 -0.00019 0.00002 -0.00019 -0.00017 2.18602 R16 2.97236 -0.00004 0.00072 -0.00161 -0.00089 2.97147 R17 2.93645 0.00016 0.00033 -0.00041 -0.00007 2.93638 R18 2.91807 -0.00025 0.00027 -0.00136 -0.00110 2.91697 R19 2.90872 -0.00011 0.00012 -0.00060 -0.00047 2.90824 R20 2.85744 0.00004 0.00011 -0.00016 -0.00005 2.85738 R21 2.06204 0.00019 -0.00012 0.00065 0.00053 2.06257 R22 2.06031 -0.00003 -0.00004 0.00005 0.00001 2.06032 R23 2.05529 -0.00000 -0.00012 0.00036 0.00024 2.05553 R24 2.63694 -0.00001 0.00004 -0.00019 -0.00014 2.63680 R25 2.64452 -0.00018 0.00015 -0.00065 -0.00050 2.64402 R26 2.05825 -0.00006 -0.00003 -0.00009 -0.00012 2.05813 R27 2.06232 0.00007 -0.00003 0.00026 0.00023 2.06255 R28 2.06346 0.00003 -0.00003 0.00015 0.00011 2.06357 R29 2.61729 0.00005 -0.00008 0.00024 0.00016 2.61746 R30 2.63193 0.00011 -0.00012 0.00041 0.00030 2.63222 R31 2.04320 0.00005 -0.00002 0.00016 0.00014 2.04335 R32 2.59390 0.00006 -0.00012 0.00035 0.00023 2.59414 R33 2.78559 -0.00003 0.00010 -0.00027 -0.00017 2.78542 R34 2.61697 -0.00003 0.00010 -0.00023 -0.00013 2.61684 R35 2.04423 -0.00002 0.00004 -0.00013 -0.00009 2.04414 R36 2.61545 -0.00007 0.00009 -0.00027 -0.00018 2.61528 R37 2.04524 -0.00003 0.00005 -0.00019 -0.00014 2.04511 R38 2.03878 0.00005 0.00000 0.00013 0.00013 2.03891 R39 2.03745 -0.00001 0.00005 -0.00013 -0.00009 2.03737 R40 2.65585 -0.00009 0.00002 -0.00026 -0.00024 2.65561 R41 2.65436 -0.00018 0.00027 -0.00095 -0.00068 2.65368 R42 2.03939 0.00004 0.00004 0.00001 0.00005 2.03944 R43 2.61858 0.00002 -0.00008 0.00022 0.00014 2.61873 R44 2.04581 0.00005 -0.00000 0.00015 0.00015 2.04596 R45 2.62140 0.00010 -0.00013 0.00045 0.00032 2.62172 R46 2.04371 0.00005 -0.00009 0.00031 0.00022 2.04393 R47 2.65383 -0.00010 0.00012 -0.00048 -0.00035 2.65347 R48 2.04608 0.00001 0.00002 -0.00001 0.00001 2.04609 R49 2.65083 -0.00009 0.00007 -0.00034 -0.00027 2.65056 R50 2.04633 0.00000 0.00004 -0.00008 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Maximum Force 0.000384 0.000450 YES RMS Force 0.000084 0.000300 YES Maximum Displacement 0.047408 0.001800 NO RMS Displacement 0.008729 0.001200 NO Predicted change in Energy=-7.564266D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746667 -1.704980 2.560168 2 9 0 -3.577691 -1.129744 1.757751 3 9 0 -7.059999 -1.205165 -1.386208 4 8 0 -0.918929 0.288682 -1.310497 5 7 0 -2.133559 2.082876 0.699513 6 7 0 1.559424 -1.014885 0.223032 7 7 0 -1.814339 2.807761 -0.407145 8 7 0 -3.451630 3.835671 0.754036 9 7 0 8.704433 0.930273 -1.616346 10 6 0 -1.586481 -0.204520 -0.160889 11 6 0 -0.889270 -1.556482 0.237420 12 6 0 -1.444869 0.829487 0.990317 13 6 0 -3.073303 -0.472040 -0.477876 14 6 0 -0.810925 -2.527089 -0.954315 15 6 0 0.481293 -1.372083 0.848885 16 6 0 -3.990823 -0.919739 0.473267 17 6 0 -3.575419 -0.285433 -1.770428 18 6 0 2.665499 -0.968816 1.051665 19 6 0 -5.325863 -1.173107 0.204990 20 6 0 -4.908741 -0.525186 -2.094431 21 6 0 -3.110712 2.715503 1.375221 22 6 0 2.410803 -1.310891 2.356495 23 6 0 -5.757890 -0.965278 -1.094148 24 6 0 3.969169 -0.569705 0.491506 25 6 0 -2.634945 3.844046 -0.330722 26 6 0 5.148998 -0.636805 1.251992 27 6 0 4.051051 -0.108063 -0.832184 28 6 0 6.367484 -0.252134 0.715636 29 6 0 5.265704 0.278603 -1.379782 30 6 0 6.435197 0.210333 -0.608448 31 6 0 7.688897 0.607794 -1.165949 32 1 0 -1.518477 -2.009107 1.005876 33 1 0 -0.386544 1.049889 1.131973 34 1 0 -1.853481 0.444839 1.922123 35 1 0 -0.173450 -2.122798 -1.739390 36 1 0 -1.804017 -2.712810 -1.367292 37 1 0 -0.394705 -3.481340 -0.624744 38 1 0 -1.080743 1.247710 -1.370545 39 1 0 -2.893905 0.049126 -2.540364 40 1 0 -5.995751 -1.517486 0.981363 41 1 0 -5.280359 -0.376388 -3.099900 42 1 0 -3.530678 2.336284 2.293883 43 1 0 3.088174 -1.349928 3.194353 44 1 0 -2.637665 4.624488 -1.076131 45 1 0 5.122834 -0.999066 2.271929 46 1 0 3.149196 -0.054854 -1.426897 47 1 0 7.268296 -0.310753 1.313498 48 1 0 5.313646 0.634131 -2.401481 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.435633 0.000000 3 F 8.761719 4.692188 0.000000 4 O 4.661646 4.300592 6.320604 0.000000 5 N 5.109363 3.677814 6.279430 2.955435 0.000000 6 N 2.568853 5.362696 8.770422 3.192684 4.843685 7 N 5.977335 4.827022 6.676757 2.821979 1.360901 8 N 7.182383 5.067414 6.558277 4.822656 2.193758 9 N 9.365569 12.902666 15.910072 9.649575 11.142431 10 C 3.885757 2.915842 5.697551 1.417912 2.504349 11 C 2.844907 3.117871 6.390422 2.408642 3.873850 12 C 3.700106 2.996076 6.427858 2.421328 1.459399 13 C 5.034086 2.384326 4.154068 2.431724 2.965967 14 C 3.931100 4.118600 6.401948 2.840263 5.073094 15 C 1.763443 4.166547 7.867311 3.062955 4.335493 16 C 5.235988 1.365532 3.599855 3.752150 3.537840 17 C 6.280892 3.627797 3.624338 2.756462 3.713280 18 C 2.549399 6.285052 10.029176 4.473168 5.698051 19 C 6.534934 2.338600 2.353756 4.884116 4.586587 20 C 7.418952 4.120253 2.364711 4.146749 4.723319 21 C 5.985328 3.892342 6.212406 4.231602 1.345967 22 C 1.722248 6.021078 10.184061 5.205054 5.908847 23 C 7.497363 3.593556 1.355850 5.003475 5.064014 24 C 3.994087 7.672817 11.205898 5.279920 6.657533 25 C 7.112260 5.476229 6.796299 4.067590 2.101070 26 C 4.715171 8.755220 12.503708 6.651512 7.793429 27 C 4.997714 8.120917 11.178819 5.008682 6.737634 28 C 6.091523 10.038063 13.624365 7.582184 8.815910 29 C 6.315022 9.488582 12.414691 6.185030 7.894806 30 C 6.787335 10.375578 13.591499 7.387975 8.867962 31 C 8.211421 11.768733 14.861536 8.614952 10.106259 32 H 2.763909 2.361982 6.089076 3.317359 4.149278 33 H 3.303515 3.914820 7.480742 2.613146 2.075126 34 H 3.433598 2.340776 6.385561 3.368621 2.063100 35 H 4.416717 4.980463 6.956389 2.560258 5.241943 36 H 4.790266 3.926564 5.467970 3.129785 5.232483 37 H 3.821236 4.619273 7.084274 3.867575 5.978107 38 H 5.244837 4.655456 6.462843 0.974435 2.468008 39 H 6.507386 4.509000 4.501295 2.338907 3.900136 40 H 6.927336 2.569073 2.614490 5.855679 5.287586 41 H 8.374161 5.202249 2.605903 4.760919 5.512338 42 H 5.890535 3.507563 6.208142 4.899537 2.134988 43 H 2.451716 6.822468 11.134985 6.247847 6.728660 44 H 8.046026 6.482725 7.323799 4.669925 3.141150 45 H 4.442098 8.716685 12.721865 7.141077 8.039036 46 H 4.938800 7.519866 10.273876 4.084263 6.082681 47 H 6.784519 10.885933 14.607820 8.618314 9.721179 48 H 7.137695 9.973281 12.550732 6.336764 8.196090 6 7 8 9 10 6 N 0.000000 7 N 5.137317 0.000000 8 N 6.994321 2.255142 0.000000 9 N 7.630080 10.753218 12.721239 0.000000 10 C 3.271208 3.030907 4.543018 10.455096 0.000000 11 C 2.507914 4.507531 5.992320 10.082635 1.572436 12 C 3.607799 2.450098 3.622163 10.479179 1.553866 13 C 4.716790 3.513843 4.496345 11.915438 1.543595 14 C 3.048189 5.455901 7.097641 10.145624 2.573973 15 C 1.296784 4.931393 6.526683 8.888096 2.580414 16 C 5.556699 4.405277 4.794110 12.998406 2.587383 17 C 5.556311 3.811534 4.834433 12.340845 2.559890 18 C 1.382808 6.038179 7.784019 6.869757 4.487066 19 C 6.887128 5.343485 5.376064 14.303520 3.880078 20 C 6.888222 4.850855 5.408698 13.699104 3.857308 21 C 6.087159 2.205885 1.325471 12.318043 3.634481 22 C 2.316059 6.515584 7.963863 7.772777 4.851758 23 C 7.435086 5.500854 5.637707 14.595363 4.341703 24 C 2.465185 6.757501 8.633917 5.395897 5.605732 25 C 6.442716 1.324055 1.357846 11.778132 4.185572 26 C 3.753231 7.943917 9.706792 4.829515 6.895634 27 C 2.853772 6.563953 8.623187 4.831875 5.678178 28 C 4.893045 8.807146 10.636101 3.506787 8.002258 29 C 4.240123 7.580875 9.653903 3.507919 6.976500 30 C 5.095653 8.651126 10.618323 2.585268 8.044857 31 C 6.490978 9.784024 11.756568 1.156791 9.364969 32 H 3.327881 5.028556 6.161326 10.955541 2.149999 33 H 2.979304 2.738174 4.159107 9.498075 2.164459 34 H 4.082355 3.318195 3.926353 11.145670 2.198157 35 H 2.842784 5.364495 7.243411 9.388993 2.857991 36 H 4.089598 5.603454 7.077942 11.124820 2.791818 37 H 3.258948 6.451008 8.048881 10.160706 3.517533 38 H 3.824828 1.974857 4.102743 9.793409 1.956531 39 H 5.347954 3.650500 5.049956 11.668405 2.726829 40 H 7.609753 6.174134 5.931317 15.127294 4.740282 41 H 7.631002 5.422457 5.994875 14.123835 4.723565 42 H 6.436450 3.234759 2.150706 12.921482 4.032554 43 H 3.358285 7.368297 8.695667 7.738508 5.867027 44 H 7.148840 2.103784 2.152739 11.940781 5.026129 45 H 4.110489 8.354265 9.959926 5.627511 7.180865 46 H 2.484210 5.819891 7.966402 5.645089 4.904265 47 H 5.854583 9.756023 11.507504 3.490934 8.977314 48 H 4.868419 7.714286 9.850747 3.493076 7.303105 11 12 13 14 15 11 C 0.000000 12 C 2.562887 0.000000 13 C 2.541194 2.549776 0.000000 14 C 1.538977 3.930659 3.093311 0.000000 15 C 1.512063 2.928654 3.899426 2.501079 0.000000 16 C 3.175012 3.131934 1.395332 3.838400 4.510601 17 C 3.586421 3.661147 1.399154 3.651505 4.949598 18 C 3.693876 4.486957 5.959876 4.305542 2.230359 19 C 4.453245 4.437255 2.455978 4.854062 5.846131 20 C 4.759964 4.832103 2.446407 4.701019 6.199420 21 C 4.947652 2.545632 3.687248 6.180658 5.466982 22 C 3.929539 4.616695 6.229988 4.777042 2.449417 23 C 5.081935 5.115499 2.798229 5.189535 6.547387 24 C 4.964143 5.614122 7.109547 5.363865 3.596778 25 C 5.704023 3.499857 4.340785 6.656371 6.189541 26 C 6.191594 6.759997 8.403917 6.630357 4.742425 27 C 5.258207 5.865633 7.142439 5.431888 4.143298 28 C 7.388538 7.891655 9.518471 7.713217 5.993271 29 C 6.623185 7.138112 8.421160 6.706590 5.530128 30 C 7.581882 8.064418 9.533847 7.753668 6.330627 31 C 8.957593 9.387456 10.838101 9.061967 7.741385 32 H 1.091464 2.839590 2.642268 2.147390 2.104643 33 H 2.801094 1.090273 3.482320 4.162627 2.588286 34 H 2.788049 1.087740 2.844051 4.265346 3.147096 35 H 2.177359 4.217084 3.567291 1.089114 2.773343 36 H 2.179210 4.270266 2.724554 1.091455 3.454219 37 H 2.166333 4.721705 4.031419 1.091995 2.718073 38 H 3.238164 2.425113 2.779333 3.807250 3.772154 39 H 3.783203 3.895430 2.134866 3.673042 4.989870 40 H 5.160535 5.120438 3.429729 5.625706 6.480030 41 H 5.640213 5.735416 3.428594 5.404155 7.055561 42 H 5.134170 2.884496 3.972219 6.449825 5.651187 43 H 4.960461 5.491457 7.226324 5.813788 3.506785 44 H 6.556424 4.482745 5.149980 7.382200 7.027976 45 H 6.371446 6.936920 8.661169 6.924810 4.869097 46 H 4.618879 5.265968 6.308262 4.692316 3.745929 47 H 8.321998 8.793397 10.496842 8.679224 6.885180 48 H 7.087929 7.564389 8.675527 7.042582 6.159660 16 17 18 19 20 16 C 0.000000 17 C 2.368348 0.000000 18 C 6.681584 6.883333 0.000000 19 C 1.385099 2.784654 8.038685 0.000000 20 C 2.755235 1.392913 8.213637 2.425104 0.000000 21 C 3.847480 4.372262 6.858827 4.625756 5.076757 22 C 6.684337 7.342882 1.372759 8.031436 8.602546 23 C 2.362497 2.383847 8.692411 1.384775 1.383944 24 C 7.967705 7.881495 1.473983 9.319002 9.246964 25 C 5.017814 4.473236 7.291731 5.718379 5.231731 26 C 9.177297 9.239801 2.513589 10.540708 10.600430 27 C 8.187475 7.686014 2.491895 9.494028 9.057877 28 C 10.382628 10.249046 3.785663 11.740669 11.624297 29 C 9.515940 8.867705 3.772143 10.807417 10.231136 30 C 10.542725 10.090015 4.284506 11.870051 11.464469 31 C 11.892697 11.315833 5.712972 13.207387 12.682516 32 H 2.753705 3.861337 4.311606 3.979510 4.827817 33 H 4.159826 4.513971 3.660134 5.495260 5.774150 34 H 2.920529 4.139239 4.814280 4.198063 5.138898 35 H 4.573351 3.866558 4.145032 5.588371 5.010130 36 H 3.374149 3.031921 5.373028 4.152849 3.867007 37 H 4.549669 4.652242 4.299764 5.507514 5.592436 38 H 4.070141 2.955307 4.981407 5.134560 4.280273 39 H 3.350209 1.081292 6.696704 3.865908 2.142022 40 H 2.152951 3.866305 8.678895 1.081712 3.409803 41 H 3.837403 2.163930 8.984605 3.399873 1.082224 42 H 3.758731 4.836736 7.131577 4.461164 5.417044 43 H 7.596155 8.377689 2.216982 8.931046 9.622998 44 H 5.913555 5.046658 7.996006 6.517652 5.719604 45 H 9.289791 9.618187 2.743803 10.652596 10.950898 46 H 7.438986 6.737331 2.685621 8.702883 8.099207 47 H 11.306839 11.273748 4.656967 12.672225 12.646746 48 H 9.861634 8.958755 4.637493 11.102205 10.292497 21 22 23 24 25 21 C 0.000000 22 C 6.903759 0.000000 23 C 5.162701 8.874342 0.000000 24 C 7.854825 2.540875 9.863390 0.000000 25 C 2.100049 7.697668 5.784912 7.985711 0.000000 26 C 8.914929 3.028536 11.161204 1.405289 9.119911 27 C 8.008496 3.782180 9.849811 1.404270 7.782876 28 C 9.953800 4.412336 12.280415 2.429609 9.945717 29 C 9.148381 4.963539 11.097228 2.429475 8.731161 30 C 10.066538 5.225012 12.259255 2.810631 9.774890 31 C 11.292987 6.629271 13.538678 4.239108 10.851389 32 H 4.999357 4.213184 4.844823 5.696552 6.106750 33 H 3.202270 3.859778 6.153688 4.691004 3.873254 34 H 2.652479 4.631996 5.131348 6.081054 4.152181 35 H 6.460454 4.910584 5.739527 4.954824 6.606552 36 H 6.220564 5.796264 4.331465 6.432550 6.690088 37 H 7.055311 4.633521 5.942614 5.363491 7.665925 38 H 3.716776 5.712107 5.181642 5.680831 3.199647 39 H 4.742191 7.346346 3.364962 7.528411 4.398977 40 H 5.137779 8.520788 2.160846 10.021870 6.462400 41 H 5.856097 9.476261 2.144265 9.924180 5.699003 42 H 1.078943 6.971873 5.228723 8.242636 3.156618 43 H 7.633031 1.078128 9.838295 2.947928 8.494564 44 H 3.142789 8.514616 6.401689 8.549116 1.079227 45 H 9.077081 2.731208 11.389547 2.164532 9.508557 46 H 7.396837 4.054246 8.959675 2.148883 7.061112 47 H 10.811376 5.067875 13.262982 3.409833 10.864621 48 H 9.463900 5.903214 11.262599 3.409723 8.818826 26 27 28 29 30 26 C 0.000000 27 C 2.414300 0.000000 28 C 1.385770 2.789689 0.000000 29 C 2.788875 1.387356 2.426186 0.000000 30 C 2.415199 2.415695 1.404157 1.402616 0.000000 31 C 3.721095 3.722603 2.454784 2.454783 1.428478 32 H 6.811681 6.165393 8.084527 7.546528 8.413850 33 H 5.788053 4.989089 6.890972 6.233113 7.090138 34 H 7.117144 6.538762 8.338204 7.849395 8.669542 35 H 6.283708 4.767451 7.232590 5.956546 7.099066 36 H 7.714587 6.430619 8.784472 7.676566 8.775263 37 H 6.507393 5.584513 7.612595 6.837214 7.763780 38 H 7.017034 5.335097 7.878945 6.420019 7.625372 39 H 8.918562 7.153670 9.821691 8.244927 9.528401 40 H 11.182766 10.306001 12.430660 11.645656 12.650743 41 H 11.303905 9.606755 12.257488 10.705478 11.991907 42 H 9.233719 8.557437 10.352023 9.752241 10.595369 43 H 2.920326 4.322309 4.254770 5.321321 5.300779 44 H 9.681605 8.197284 10.396373 9.024531 10.100510 45 H 1.082677 3.402664 2.128170 3.871414 3.388437 46 H 3.393276 1.081600 3.871272 2.143133 3.396761 47 H 2.145115 3.872428 1.082745 3.407561 2.158578 48 H 3.871724 2.146553 3.407705 1.082851 2.156954 31 32 33 34 35 31 C 0.000000 32 H 9.815331 0.000000 33 H 8.407654 3.264142 0.000000 34 H 10.030938 2.640755 1.772660 0.000000 35 H 8.342749 3.059168 4.284399 4.777232 0.000000 36 H 10.058945 2.491717 4.734285 4.559983 1.773505 37 H 9.075162 2.467641 4.859851 4.901984 1.771166 38 H 8.795336 4.055347 2.604543 3.476117 3.509922 39 H 10.686292 4.324805 4.557899 4.599223 3.572071 40 H 14.014184 4.504251 6.170680 4.679119 6.455083 41 H 13.149540 5.803010 6.625137 6.135033 5.566099 42 H 11.867476 4.958864 3.590324 2.555143 6.886340 43 H 6.634120 5.142488 4.699596 5.409225 5.964674 44 H 11.080604 7.042153 4.766658 5.203262 7.213747 45 H 4.581013 6.835940 5.987567 7.132756 6.738255 46 H 4.595224 5.614682 4.502192 6.040894 3.926069 47 H 2.677366 8.954686 7.776945 9.173230 8.245193 48 H 2.677509 8.079275 6.719398 8.372400 6.176345 36 37 38 39 40 36 H 0.000000 37 H 1.768665 0.000000 38 H 4.026022 4.836402 0.000000 39 H 3.192529 4.730728 2.468326 0.000000 40 H 4.951324 6.148822 6.110244 4.947553 0.000000 41 H 4.532743 6.295772 4.823395 2.487832 4.297744 42 H 6.471391 7.224781 4.540397 5.385769 4.759290 43 H 6.826388 5.590963 6.705661 8.404141 9.351101 44 H 7.390243 8.422534 3.730056 4.810777 7.296154 45 H 8.010125 6.707879 7.536577 9.408771 11.205233 46 H 5.621619 4.994346 4.426311 6.145705 9.569172 47 H 9.760295 8.516513 8.907264 10.874377 13.322967 48 H 7.933012 7.258042 6.505960 8.229545 11.998981 41 42 43 44 45 41 H 0.000000 42 H 6.285926 0.000000 43 H 10.516547 7.629430 0.000000 44 H 6.007349 4.170173 9.312138 0.000000 45 H 11.724790 9.274067 2.261374 10.151808 0.000000 46 H 8.599984 8.011396 4.799676 7.450305 4.297453 47 H 13.302298 11.161801 4.700097 11.322323 2.448544 48 H 10.664984 10.157058 6.340549 8.994601 4.954240 46 47 48 46 H 0.000000 47 H 4.954012 0.000000 48 H 2.471711 4.302851 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): 0.2701687 0.0617348 0.0587138 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 3074.0244312984 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 : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.02D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 5.97D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-115195.chk" B after Tr= 0.000355 -0.000580 -0.000825 Rot= 1.000000 -0.000012 0.000040 -0.000018 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= 42729228. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 750. Iteration 1 A*A^-1 deviation from orthogonality is 2.95D-15 for 1357 329. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1485. Iteration 1 A^-1*A deviation from orthogonality is 2.37D-15 for 2753 1982. Error on total polarization charges = 0.01879 SCF Done: E(RB3LYP) = -1795.82154415 A.U. after 11 cycles NFock= 11 Conv=0.63D-08 -V/T= 2.0034 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000026404 -0.000029125 -0.000098057 2 9 -0.000071627 0.000014681 -0.000011514 3 9 -0.000025306 0.000006635 -0.000002075 4 8 0.000073592 0.000183220 0.000004232 5 7 0.000014250 0.000081384 0.000118929 6 7 -0.000029486 -0.000065438 0.000021576 7 7 -0.000228670 -0.000040157 -0.000140170 8 7 0.000243603 -0.000139918 -0.000050467 9 7 -0.000002379 -0.000013049 -0.000007331 10 6 -0.000080326 0.000002526 0.000073136 11 6 0.000021527 -0.000090633 0.000007041 12 6 0.000089477 0.000042754 0.000091168 13 6 -0.000051264 -0.000008718 -0.000114562 14 6 0.000002855 -0.000081300 -0.000053250 15 6 -0.000108390 0.000074469 0.000118294 16 6 -0.000082842 -0.000012977 0.000082747 17 6 -0.000029130 0.000042951 0.000004571 18 6 -0.000011573 -0.000027765 0.000066874 19 6 0.000052880 0.000001522 0.000071687 20 6 -0.000025619 -0.000009886 0.000006587 21 6 -0.000167793 -0.000280478 0.000204982 22 6 0.000069392 0.000048377 0.000003244 23 6 0.000070036 0.000002639 -0.000046165 24 6 0.000061273 -0.000039763 0.000056338 25 6 0.000136739 0.000294246 -0.000179237 26 6 0.000050826 0.000013407 0.000029961 27 6 0.000044625 0.000071065 -0.000177152 28 6 -0.000023112 -0.000043418 0.000088450 29 6 -0.000038994 -0.000001508 -0.000035534 30 6 -0.000021166 0.000002523 -0.000054193 31 6 -0.000053311 0.000014839 0.000032166 32 1 0.000078890 0.000011625 -0.000036291 33 1 0.000006406 0.000006041 0.000028514 34 1 -0.000001883 0.000017343 -0.000044397 35 1 -0.000002249 -0.000016393 -0.000001757 36 1 0.000043237 -0.000018660 0.000002641 37 1 -0.000013409 0.000012963 -0.000011869 38 1 -0.000055656 -0.000011239 -0.000053064 39 1 -0.000018086 0.000007923 0.000009884 40 1 -0.000014180 -0.000006487 0.000003490 41 1 -0.000006451 0.000000004 -0.000015009 42 1 -0.000004490 -0.000029284 0.000005269 43 1 0.000038157 -0.000005019 0.000007016 44 1 0.000007445 0.000003249 -0.000031619 45 1 -0.000001795 0.000004921 0.000017312 46 1 0.000056686 0.000009586 0.000007453 47 1 -0.000001314 -0.000009819 0.000029422 48 1 -0.000017795 0.000010138 -0.000029270 ------------------------------------------------------------------- Cartesian Forces: Max 0.000294246 RMS 0.000072934 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000274839 RMS 0.000057658 Search for a local minimum. Step number 6 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -4.88D-06 DEPred=-7.56D-06 R= 6.45D-01 TightC=F SS= 1.41D+00 RLast= 2.99D-02 DXNew= 5.9398D-01 8.9681D-02 Trust test= 6.45D-01 RLast= 2.99D-02 DXMaxT set to 3.53D-01 ITU= 1 0 1 1 -1 0 Eigenvalues --- 0.00250 0.00303 0.00593 0.00695 0.00776 Eigenvalues --- 0.00894 0.01094 0.01200 0.01478 0.01573 Eigenvalues --- 0.01603 0.01649 0.01695 0.01703 0.01753 Eigenvalues --- 0.01926 0.02042 0.02053 0.02113 0.02119 Eigenvalues --- 0.02138 0.02140 0.02154 0.02156 0.02162 Eigenvalues --- 0.02186 0.02195 0.02226 0.02237 0.02279 Eigenvalues --- 0.02284 0.02288 0.02321 0.02412 0.02473 Eigenvalues --- 0.02515 0.02710 0.02917 0.03702 0.04726 Eigenvalues --- 0.04901 0.05030 0.05420 0.05498 0.05621 Eigenvalues --- 0.05842 0.06552 0.07631 0.09378 0.12893 Eigenvalues --- 0.14596 0.15892 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16002 0.16020 0.16040 0.16091 0.16965 Eigenvalues --- 0.17242 0.18717 0.19286 0.21871 0.22113 Eigenvalues --- 0.22343 0.22542 0.23041 0.23611 0.23711 Eigenvalues --- 0.24084 0.24382 0.24645 0.24900 0.24976 Eigenvalues --- 0.24991 0.25000 0.25000 0.25015 0.25406 Eigenvalues --- 0.25719 0.26892 0.27832 0.28293 0.28519 Eigenvalues --- 0.30126 0.30889 0.31905 0.32833 0.34569 Eigenvalues --- 0.34665 0.34678 0.34794 0.35012 0.35183 Eigenvalues --- 0.35355 0.35575 0.35630 0.35639 0.35712 Eigenvalues --- 0.35790 0.35801 0.35855 0.36077 0.36181 Eigenvalues --- 0.36323 0.37878 0.40924 0.41409 0.41809 Eigenvalues --- 0.42323 0.42656 0.43310 0.44899 0.45333 Eigenvalues --- 0.45780 0.46445 0.46700 0.47062 0.47394 Eigenvalues --- 0.47552 0.48044 0.48285 0.48732 0.50426 Eigenvalues --- 0.51458 0.52216 0.52957 0.54071 0.58806 Eigenvalues --- 0.61011 0.65283 1.29924 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 1 RFO step: Lambda=-4.39244458D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.01364 0.19265 -0.03372 -0.10972 -0.02702 RFO-DIIS coefs: -0.03584 Iteration 1 RMS(Cart)= 0.00399333 RMS(Int)= 0.00000269 Iteration 2 RMS(Cart)= 0.00000585 RMS(Int)= 0.00000032 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000032 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33242 -0.00004 -0.00034 0.00001 -0.00033 3.33209 R2 3.25458 0.00003 -0.00019 0.00017 -0.00002 3.25456 R3 2.58048 -0.00004 -0.00014 0.00001 -0.00013 2.58035 R4 2.56219 0.00002 0.00047 -0.00015 0.00031 2.56250 R5 2.67946 0.00011 0.00018 0.00011 0.00029 2.67976 R6 1.84142 0.00000 0.00001 0.00004 0.00005 1.84146 R7 2.57173 0.00019 -0.00016 0.00040 0.00024 2.57198 R8 2.75786 -0.00008 0.00013 -0.00006 0.00006 2.75793 R9 2.54351 -0.00011 -0.00012 -0.00014 -0.00026 2.54325 R10 2.45057 0.00004 0.00017 -0.00003 0.00013 2.45070 R11 2.61313 0.00010 -0.00009 0.00015 0.00006 2.61318 R12 2.50210 -0.00007 0.00001 -0.00007 -0.00006 2.50204 R13 2.50478 0.00011 0.00006 0.00018 0.00024 2.50502 R14 2.56596 0.00008 0.00000 0.00005 0.00005 2.56601 R15 2.18602 -0.00000 0.00003 -0.00003 -0.00000 2.18602 R16 2.97147 0.00022 -0.00068 0.00092 0.00024 2.97171 R17 2.93638 -0.00003 -0.00026 0.00019 -0.00007 2.93631 R18 2.91697 0.00019 -0.00011 0.00028 0.00018 2.91715 R19 2.90824 0.00011 -0.00006 0.00020 0.00014 2.90838 R20 2.85738 0.00007 -0.00007 0.00023 0.00016 2.85754 R21 2.06257 -0.00008 0.00005 -0.00011 -0.00006 2.06251 R22 2.06032 0.00001 0.00002 -0.00002 0.00001 2.06032 R23 2.05553 -0.00004 0.00005 -0.00009 -0.00004 2.05549 R24 2.63680 0.00015 0.00003 0.00017 0.00019 2.63699 R25 2.64402 0.00003 -0.00009 0.00003 -0.00006 2.64396 R26 2.05813 -0.00001 0.00006 -0.00008 -0.00002 2.05811 R27 2.06255 -0.00004 -0.00001 -0.00001 -0.00003 2.06253 R28 2.06357 -0.00002 0.00002 -0.00003 -0.00002 2.06355 R29 2.61746 -0.00005 0.00008 -0.00009 -0.00001 2.61745 R30 2.63222 -0.00000 0.00010 -0.00003 0.00008 2.63230 R31 2.04335 -0.00002 -0.00000 -0.00000 -0.00001 2.04334 R32 2.59414 -0.00006 0.00010 -0.00011 -0.00001 2.59413 R33 2.78542 0.00006 -0.00008 0.00014 0.00006 2.78548 R34 2.61684 0.00003 -0.00012 0.00010 -0.00003 2.61682 R35 2.04414 0.00001 -0.00002 0.00003 0.00000 2.04414 R36 2.61528 -0.00004 -0.00011 -0.00001 -0.00012 2.61516 R37 2.04511 0.00002 -0.00004 0.00004 -0.00000 2.04510 R38 2.03891 0.00001 -0.00003 0.00006 0.00003 2.03894 R39 2.03737 0.00003 -0.00003 0.00007 0.00003 2.03740 R40 2.65561 0.00001 0.00006 -0.00003 0.00003 2.65564 R41 2.65368 0.00017 -0.00017 0.00028 0.00011 2.65379 R42 2.03944 0.00003 -0.00004 0.00010 0.00005 2.03950 R43 2.61873 -0.00009 0.00006 -0.00014 -0.00008 2.61864 R44 2.04596 0.00002 -0.00004 0.00007 0.00003 2.04599 R45 2.62172 -0.00008 0.00009 -0.00012 -0.00003 2.62170 R46 2.04393 -0.00005 0.00005 -0.00010 -0.00005 2.04387 R47 2.65347 0.00010 -0.00006 0.00014 0.00008 2.65356 R48 2.04609 0.00002 -0.00003 0.00004 0.00002 2.04611 R49 2.65056 0.00002 -0.00002 0.00002 0.00000 2.65056 R50 2.04629 0.00003 -0.00005 0.00007 0.00003 2.04632 R51 2.69943 -0.00006 0.00002 -0.00006 -0.00005 2.69938 A1 1.55825 0.00008 0.00000 0.00021 0.00021 1.55846 A2 1.89033 0.00003 -0.00042 0.00036 -0.00006 1.89026 A3 2.10459 -0.00004 -0.00005 0.00016 0.00011 2.10471 A4 1.90517 0.00009 0.00017 -0.00004 0.00013 1.90529 A5 2.27343 -0.00005 -0.00012 -0.00012 -0.00024 2.27319 A6 1.96598 0.00004 -0.00022 0.00027 0.00005 1.96603 A7 1.79730 0.00010 -0.00054 0.00085 0.00031 1.79761 A8 1.79765 0.00027 -0.00073 0.00134 0.00061 1.79826 A9 1.87097 0.00005 -0.00034 0.00055 0.00021 1.87118 A10 1.90319 -0.00006 -0.00019 -0.00028 -0.00047 1.90272 A11 1.92545 -0.00002 0.00028 -0.00041 -0.00014 1.92532 A12 1.92204 -0.00004 -0.00019 0.00030 0.00011 1.92215 A13 1.90720 0.00006 0.00044 -0.00009 0.00036 1.90756 A14 1.93398 0.00001 0.00000 -0.00006 -0.00006 1.93392 A15 1.94838 0.00008 0.00011 0.00025 0.00035 1.94873 A16 1.98175 -0.00001 -0.00037 0.00056 0.00018 1.98194 A17 1.85384 -0.00002 0.00010 -0.00014 -0.00003 1.85381 A18 1.92188 -0.00003 -0.00001 0.00014 0.00012 1.92201 A19 1.88915 -0.00001 0.00015 -0.00039 -0.00023 1.88892 A20 1.86334 -0.00002 0.00005 -0.00052 -0.00047 1.86287 A21 1.96154 -0.00014 -0.00026 0.00001 -0.00025 1.96128 A22 1.88635 0.00003 0.00007 -0.00006 0.00001 1.88636 A23 1.87248 0.00005 0.00001 -0.00004 -0.00003 1.87245 A24 1.89573 0.00004 0.00006 0.00010 0.00017 1.89589 A25 1.94455 0.00004 0.00015 -0.00006 0.00009 1.94464 A26 1.90163 -0.00002 -0.00003 0.00005 0.00002 1.90164 A27 2.15197 0.00006 -0.00019 0.00012 -0.00007 2.15189 A28 2.10862 -0.00002 0.00015 -0.00009 0.00006 2.10867 A29 2.02254 -0.00004 0.00004 -0.00002 0.00002 2.02257 A30 1.93251 0.00002 0.00020 -0.00009 0.00011 1.93261 A31 1.93264 0.00003 -0.00001 0.00008 0.00007 1.93270 A32 1.91434 -0.00000 -0.00002 0.00001 -0.00000 1.91434 A33 1.89968 -0.00002 -0.00008 0.00004 -0.00004 1.89964 A34 1.89531 -0.00001 -0.00010 0.00004 -0.00006 1.89525 A35 1.88841 -0.00002 0.00001 -0.00009 -0.00008 1.88834 A36 1.97711 -0.00008 0.00017 -0.00031 -0.00014 1.97698 A37 2.10112 0.00004 -0.00018 0.00020 0.00001 2.10113 A38 2.20435 0.00005 0.00003 0.00006 0.00008 2.20443 A39 2.08473 0.00008 -0.00004 0.00015 0.00011 2.08484 A40 2.03272 -0.00007 0.00007 -0.00013 -0.00005 2.03266 A41 2.16574 -0.00001 -0.00003 -0.00003 -0.00006 2.16568 A42 2.13583 0.00002 0.00000 0.00002 0.00003 2.13586 A43 2.06335 -0.00001 0.00024 -0.00014 0.00010 2.06345 A44 2.08397 -0.00002 -0.00025 0.00012 -0.00013 2.08384 A45 1.99641 0.00000 0.00005 -0.00003 0.00002 1.99643 A46 2.08145 0.00013 -0.00014 0.00037 0.00022 2.08167 A47 2.20532 -0.00013 0.00009 -0.00033 -0.00024 2.20508 A48 2.04313 -0.00000 -0.00009 0.00002 -0.00007 2.04306 A49 2.11312 0.00001 -0.00002 0.00005 0.00003 2.11315 A50 2.12694 -0.00001 0.00011 -0.00007 0.00004 2.12698 A51 2.06455 -0.00001 -0.00011 -0.00000 -0.00011 2.06443 A52 2.11898 0.00001 -0.00010 0.00007 -0.00002 2.11896 A53 2.09965 0.00000 0.00021 -0.00007 0.00014 2.09979 A54 1.92695 -0.00022 0.00034 -0.00078 -0.00044 1.92651 A55 2.14698 0.00009 -0.00004 0.00022 0.00019 2.14717 A56 2.20925 0.00013 -0.00031 0.00056 0.00025 2.20949 A57 1.92698 -0.00004 -0.00001 -0.00015 -0.00015 1.92683 A58 2.10238 0.00004 -0.00012 0.00024 0.00012 2.10250 A59 2.25382 -0.00000 0.00012 -0.00009 0.00004 2.25385 A60 2.06593 -0.00001 -0.00011 -0.00000 -0.00012 2.06581 A61 2.08268 -0.00002 -0.00007 -0.00000 -0.00008 2.08261 A62 2.13457 0.00003 0.00019 0.00001 0.00020 2.13477 A63 2.12230 -0.00015 0.00019 -0.00044 -0.00024 2.12206 A64 2.09302 0.00012 -0.00010 0.00032 0.00022 2.09324 A65 2.06786 0.00003 -0.00009 0.00012 0.00002 2.06789 A66 1.99769 -0.00024 0.00076 -0.00136 -0.00060 1.99709 A67 2.12666 0.00010 -0.00034 0.00059 0.00026 2.12691 A68 2.15883 0.00014 -0.00043 0.00077 0.00035 2.15917 A69 2.11240 -0.00002 0.00005 -0.00007 -0.00002 2.11238 A70 2.10074 0.00001 0.00002 -0.00000 0.00002 2.10076 A71 2.07002 0.00001 -0.00007 0.00007 0.00000 2.07002 A72 2.11149 -0.00001 0.00008 -0.00006 0.00001 2.11150 A73 2.07813 0.00003 0.00007 0.00006 0.00013 2.07826 A74 2.09357 -0.00002 -0.00015 0.00000 -0.00014 2.09342 A75 2.09301 -0.00002 0.00002 -0.00004 -0.00002 2.09299 A76 2.09762 -0.00002 -0.00002 -0.00006 -0.00008 2.09754 A77 2.09254 0.00004 0.00001 0.00010 0.00010 2.09265 A78 2.09367 -0.00005 0.00002 -0.00010 -0.00008 2.09359 A79 2.09750 0.00001 -0.00004 0.00000 -0.00003 2.09746 A80 2.09201 0.00004 0.00002 0.00009 0.00012 2.09213 A81 2.08793 0.00007 -0.00006 0.00015 0.00009 2.08802 A82 2.09669 -0.00003 0.00006 -0.00008 -0.00002 2.09666 A83 2.09857 -0.00004 0.00001 -0.00007 -0.00006 2.09851 A84 3.14080 0.00001 0.00001 0.00019 0.00019 3.14099 A85 3.14066 0.00003 0.00002 0.00083 0.00084 3.14150 D1 0.00819 0.00003 0.00005 0.00095 0.00101 0.00920 D2 3.11473 -0.00000 0.00034 -0.00059 -0.00026 3.11447 D3 -0.00542 -0.00003 -0.00024 -0.00056 -0.00080 -0.00622 D4 3.13181 -0.00000 -0.00018 0.00007 -0.00011 3.13170 D5 -2.76253 0.00000 -0.00028 -0.00215 -0.00243 -2.76497 D6 -0.68209 -0.00005 -0.00081 -0.00163 -0.00244 -0.68453 D7 1.44566 -0.00009 -0.00076 -0.00215 -0.00290 1.44275 D8 3.13682 0.00008 0.00014 0.00185 0.00199 3.13881 D9 -0.00439 0.00010 0.00036 0.00192 0.00228 -0.00211 D10 -1.01435 0.00004 0.00181 0.00032 0.00213 -1.01222 D11 1.07737 0.00002 0.00177 0.00041 0.00218 1.07955 D12 3.12554 0.00004 0.00178 0.00042 0.00219 3.12774 D13 2.12677 0.00001 0.00154 0.00023 0.00176 2.12853 D14 -2.06470 -0.00001 0.00150 0.00032 0.00182 -2.06288 D15 -0.01652 0.00001 0.00151 0.00032 0.00183 -0.01469 D16 0.00066 -0.00010 -0.00033 -0.00184 -0.00217 -0.00152 D17 -3.13634 -0.00004 -0.00029 -0.00066 -0.00094 -3.13728 D18 -3.14050 -0.00008 -0.00009 -0.00175 -0.00184 3.14084 D19 0.00569 -0.00001 -0.00004 -0.00057 -0.00061 0.00508 D20 -0.00856 -0.00002 0.00015 -0.00107 -0.00092 -0.00948 D21 -3.11263 0.00001 -0.00015 0.00059 0.00043 -3.11219 D22 0.00433 0.00000 -0.00034 0.00063 0.00029 0.00462 D23 -3.13413 -0.00000 -0.00003 0.00014 0.00011 -3.13401 D24 0.00685 -0.00008 -0.00027 -0.00145 -0.00172 0.00513 D25 -3.13939 -0.00002 -0.00012 -0.00028 -0.00040 -3.13979 D26 0.00329 0.00005 0.00016 0.00089 0.00105 0.00434 D27 3.14008 -0.00002 0.00011 -0.00035 -0.00024 3.13984 D28 -0.00652 0.00002 0.00008 0.00040 0.00047 -0.00604 D29 3.13982 -0.00004 -0.00007 -0.00080 -0.00087 3.13895 D30 -0.91506 -0.00002 0.00266 -0.00016 0.00249 -0.91257 D31 1.27006 0.00000 0.00243 0.00067 0.00310 1.27316 D32 -2.97067 -0.00004 0.00235 0.00025 0.00261 -2.96806 D33 -2.98334 0.00004 0.00320 -0.00032 0.00288 -2.98046 D34 -0.79821 0.00006 0.00297 0.00051 0.00348 -0.79473 D35 1.24424 0.00002 0.00289 0.00009 0.00299 1.24723 D36 1.17167 0.00002 0.00303 -0.00039 0.00265 1.17432 D37 -2.92639 0.00004 0.00281 0.00044 0.00325 -2.92314 D38 -0.88393 -0.00000 0.00273 0.00003 0.00276 -0.88117 D39 1.14325 -0.00004 -0.00041 -0.00025 -0.00066 1.14259 D40 -0.94302 -0.00002 -0.00038 -0.00024 -0.00062 -0.94364 D41 -3.03775 -0.00004 -0.00047 -0.00034 -0.00081 -3.03856 D42 -3.09155 -0.00004 -0.00105 0.00043 -0.00062 -3.09217 D43 1.10538 -0.00001 -0.00102 0.00043 -0.00059 1.10479 D44 -0.98936 -0.00004 -0.00111 0.00034 -0.00077 -0.99013 D45 -0.97933 0.00002 -0.00063 0.00049 -0.00014 -0.97947 D46 -3.06559 0.00005 -0.00059 0.00049 -0.00011 -3.06570 D47 1.12286 0.00002 -0.00069 0.00039 -0.00029 1.12256 D48 -3.10262 0.00008 0.00025 0.00097 0.00123 -3.10139 D49 0.05096 0.00005 0.00039 0.00012 0.00051 0.05147 D50 1.12779 -0.00001 0.00025 0.00060 0.00084 1.12863 D51 -2.00182 -0.00003 0.00039 -0.00026 0.00013 -2.00169 D52 -0.99317 -0.00000 0.00019 0.00032 0.00051 -0.99266 D53 2.16041 -0.00003 0.00033 -0.00054 -0.00020 2.16020 D54 1.12777 0.00001 -0.00129 0.00158 0.00029 1.12806 D55 -0.98106 -0.00000 -0.00131 0.00153 0.00023 -0.98084 D56 -3.06401 0.00000 -0.00130 0.00158 0.00028 -3.06373 D57 -1.09020 -0.00002 -0.00086 0.00054 -0.00032 -1.09052 D58 3.08415 -0.00003 -0.00088 0.00050 -0.00038 3.08376 D59 1.00120 -0.00002 -0.00088 0.00055 -0.00033 1.00087 D60 -3.12115 0.00003 -0.00101 0.00131 0.00030 -3.12084 D61 1.05320 0.00001 -0.00103 0.00127 0.00024 1.05344 D62 -1.02974 0.00002 -0.00102 0.00132 0.00030 -1.02945 D63 1.92297 -0.00003 -0.00061 -0.00016 -0.00077 1.92220 D64 -1.25858 -0.00007 -0.00028 -0.00193 -0.00222 -1.26080 D65 -2.16098 0.00005 -0.00077 0.00071 -0.00005 -2.16103 D66 0.94066 0.00001 -0.00044 -0.00106 -0.00150 0.93916 D67 -0.11394 0.00001 -0.00056 0.00003 -0.00053 -0.11447 D68 2.98770 -0.00003 -0.00024 -0.00174 -0.00198 2.98572 D69 0.00837 0.00001 -0.00009 -0.00011 -0.00020 0.00817 D70 -3.13406 -0.00001 -0.00002 -0.00029 -0.00031 -3.13437 D71 3.13852 0.00003 -0.00022 0.00070 0.00048 3.13900 D72 -0.00391 0.00002 -0.00015 0.00052 0.00037 -0.00353 D73 3.13421 0.00000 0.00008 0.00012 0.00019 3.13441 D74 0.00187 0.00001 0.00023 0.00005 0.00029 0.00216 D75 0.00376 -0.00002 0.00021 -0.00068 -0.00047 0.00329 D76 -3.12858 -0.00002 0.00037 -0.00074 -0.00038 -3.12896 D77 -3.14067 -0.00002 0.00007 -0.00024 -0.00016 -3.14084 D78 0.00147 -0.00001 0.00002 -0.00017 -0.00015 0.00132 D79 0.00173 -0.00000 0.00001 -0.00006 -0.00006 0.00167 D80 -3.13931 0.00000 -0.00005 0.00001 -0.00004 -3.13935 D81 -0.00153 0.00001 -0.00012 0.00038 0.00025 -0.00127 D82 -3.14070 0.00001 0.00001 0.00013 0.00014 -3.14056 D83 3.13070 0.00001 -0.00028 0.00044 0.00016 3.13087 D84 -0.00847 0.00000 -0.00015 0.00019 0.00005 -0.00842 D85 0.00198 0.00002 0.00038 0.00011 0.00048 0.00246 D86 -3.13476 -0.00001 0.00031 -0.00059 -0.00029 -3.13504 D87 3.14017 0.00002 0.00004 0.00064 0.00067 3.14085 D88 0.00344 -0.00001 -0.00003 -0.00006 -0.00009 0.00334 D89 -3.02639 -0.00002 -0.00055 -0.00073 -0.00129 -3.02768 D90 0.11609 -0.00001 -0.00068 -0.00043 -0.00111 0.11499 D91 0.11875 -0.00002 -0.00020 -0.00129 -0.00149 0.11726 D92 -3.02195 -0.00001 -0.00032 -0.00099 -0.00131 -3.02326 D93 3.14156 0.00001 -0.00009 0.00025 0.00016 -3.14146 D94 0.00080 -0.00001 0.00009 -0.00028 -0.00019 0.00061 D95 -0.00058 0.00000 -0.00003 0.00018 0.00014 -0.00044 D96 -3.14135 -0.00001 0.00015 -0.00035 -0.00020 -3.14155 D97 3.14155 -0.00001 0.00015 -0.00041 -0.00026 3.14129 D98 -0.00088 0.00001 -0.00003 0.00013 0.00009 -0.00079 D99 -0.00244 -0.00001 0.00002 -0.00016 -0.00014 -0.00258 D100 3.13832 0.00001 -0.00017 0.00037 0.00021 3.13853 D101 -3.13582 0.00000 -0.00011 0.00012 0.00001 -3.13581 D102 0.01342 -0.00000 -0.00011 0.00001 -0.00010 0.01332 D103 0.00489 -0.00001 0.00002 -0.00018 -0.00016 0.00473 D104 -3.12905 -0.00001 0.00001 -0.00029 -0.00028 -3.12933 D105 3.13679 -0.00000 0.00009 -0.00010 -0.00001 3.13678 D106 -0.00346 -0.00000 0.00014 -0.00017 -0.00003 -0.00349 D107 -0.00394 0.00001 -0.00002 0.00019 0.00017 -0.00378 D108 3.13900 0.00000 0.00002 0.00013 0.00015 3.13914 D109 -0.00264 0.00000 -0.00001 0.00009 0.00008 -0.00256 D110 -3.14012 -0.00000 0.00002 -0.00005 -0.00003 -3.14015 D111 3.13143 0.00001 -0.00000 0.00020 0.00019 3.13162 D112 -0.00605 0.00000 0.00002 0.00006 0.00008 -0.00597 D113 0.00076 -0.00000 0.00003 -0.00011 -0.00008 0.00068 D114 -3.13986 -0.00000 -0.00003 0.00001 -0.00002 -3.13988 D115 3.14100 -0.00000 -0.00001 -0.00005 -0.00006 3.14093 D116 0.00038 0.00000 -0.00007 0.00007 -0.00000 0.00038 D117 -0.00064 -0.00000 0.00002 -0.00001 0.00001 -0.00063 D118 -3.14140 -0.00000 0.00007 -0.00016 -0.00009 -3.14150 D119 3.13685 0.00000 -0.00001 0.00013 0.00012 3.13697 D120 -0.00391 0.00000 0.00004 -0.00002 0.00002 -0.00389 D121 0.00157 0.00000 -0.00003 0.00002 -0.00001 0.00157 D122 -3.14085 0.00000 -0.00008 0.00017 0.00009 -3.14076 D123 -3.14099 -0.00000 0.00003 -0.00010 -0.00007 -3.14106 D124 -0.00023 0.00000 -0.00002 0.00005 0.00003 -0.00020 Item Value Threshold Converged? Maximum Force 0.000275 0.000450 YES RMS Force 0.000058 0.000300 YES Maximum Displacement 0.016492 0.001800 NO RMS Displacement 0.003994 0.001200 NO Predicted change in Energy=-2.186788D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745519 -1.706261 2.556833 2 9 0 -3.575173 -1.129158 1.759352 3 9 0 -7.063824 -1.204646 -1.377481 4 8 0 -0.922458 0.289016 -1.314584 5 7 0 -2.132889 2.082403 0.697146 6 7 0 1.560052 -1.014801 0.220953 7 7 0 -1.817442 2.805862 -0.411685 8 7 0 -3.448414 3.836568 0.755045 9 7 0 8.707760 0.929840 -1.609888 10 6 0 -1.587415 -0.205001 -0.163631 11 6 0 -0.888751 -1.556835 0.233065 12 6 0 -1.443613 0.829113 0.987159 13 6 0 -3.074951 -0.472580 -0.477655 14 6 0 -0.808896 -2.526214 -0.959665 15 6 0 0.481260 -1.371973 0.845830 16 6 0 -3.990702 -0.919651 0.475634 17 6 0 -3.579747 -0.285907 -1.769120 18 6 0 2.665420 -0.968788 1.050582 19 6 0 -5.326352 -1.172715 0.210143 20 6 0 -4.913808 -0.525497 -2.090368 21 6 0 -3.107530 2.715816 1.375464 22 6 0 2.409653 -1.311209 2.355105 23 6 0 -5.760847 -0.965178 -1.088204 24 6 0 3.969739 -0.569619 0.491895 25 6 0 -2.635498 3.843918 -0.332583 26 6 0 5.148334 -0.635535 1.254420 27 6 0 4.053590 -0.108990 -0.832087 28 6 0 6.367513 -0.250896 0.719730 29 6 0 5.268969 0.277644 -1.378059 30 6 0 6.437183 0.210444 -0.604691 31 6 0 7.691604 0.607979 -1.160450 32 1 0 -1.517666 -2.011159 1.000712 33 1 0 -0.385054 1.049609 1.126938 34 1 0 -1.850626 0.444755 1.919757 35 1 0 -0.171445 -2.120624 -1.744076 36 1 0 -1.801574 -2.712553 -1.373320 37 1 0 -0.391927 -3.480390 -0.630852 38 1 0 -1.086823 1.247602 -1.375163 39 1 0 -2.899878 0.048489 -2.540573 40 1 0 -5.994803 -1.516616 0.987968 41 1 0 -5.287439 -0.376754 -3.095098 42 1 0 -3.524954 2.337463 2.295659 43 1 0 3.086342 -1.350596 3.193519 44 1 0 -2.639918 4.623955 -1.078448 45 1 0 5.120611 -0.996746 2.274704 46 1 0 3.152772 -0.056529 -1.428385 47 1 0 7.267315 -0.308590 1.319216 48 1 0 5.318382 0.632349 -2.399988 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431411 0.000000 3 F 8.758783 4.692132 0.000000 4 O 4.663813 4.300837 6.320708 0.000000 5 N 5.108585 3.677307 6.278765 2.954392 0.000000 6 N 2.568642 5.361929 8.772814 3.196978 4.843267 7 N 5.978305 4.825702 6.673939 2.819705 1.361031 8 N 7.180423 5.067853 6.559931 4.821716 2.193412 9 N 9.365249 12.902003 15.917063 9.656032 11.143180 10 C 3.885523 2.916010 5.697699 1.418067 2.504136 11 C 2.844831 3.119187 6.391356 2.409050 3.873926 12 C 3.699229 2.995772 6.427633 2.421018 1.459433 13 C 5.032502 2.384433 4.154120 2.431811 2.965733 14 C 3.931194 4.122755 6.406656 2.839786 5.073197 15 C 1.763269 4.165109 7.867617 3.065403 4.334581 16 C 5.232776 1.365464 3.599907 3.752316 3.537353 17 C 6.280064 3.627838 3.624397 2.756505 3.712783 18 C 2.549251 6.282760 10.030419 4.477605 5.697231 19 C 6.531404 2.338498 2.353801 4.884233 4.585975 20 C 7.417457 4.120279 2.364745 4.146824 4.722805 21 C 5.983008 3.892285 6.212969 4.230869 1.345828 22 C 1.722238 6.017160 10.182845 5.208676 5.907632 23 C 7.494551 3.593415 1.356015 5.003424 5.063329 24 C 3.993936 7.671064 11.208806 5.285283 6.657133 25 C 7.112278 5.476373 6.796314 4.066468 2.101403 26 C 4.714607 8.752039 12.505503 6.656508 7.791915 27 C 4.997939 8.121227 11.184579 5.015204 6.738937 28 C 6.090965 10.035395 13.627500 7.587728 8.814852 29 C 6.315130 9.489009 12.421553 6.191764 7.896273 30 C 6.787049 10.374512 13.596944 7.394217 8.868210 31 C 8.211090 11.767886 14.867931 8.621343 10.106693 32 H 2.763419 2.363641 6.088196 3.317480 4.150650 33 H 3.304182 3.914566 7.480625 2.613109 2.075165 34 H 3.431138 2.340298 6.385118 3.368488 2.063090 35 H 4.417051 4.984213 6.962636 2.560244 5.241399 36 H 4.790241 3.932738 5.474036 3.128213 5.233374 37 H 3.821342 4.623248 7.088771 3.867477 5.978226 38 H 5.248179 4.654681 6.460500 0.974460 2.466903 39 H 6.507812 4.509128 4.501286 2.339036 3.899731 40 H 6.923094 2.569001 2.614475 5.855829 5.286955 41 H 8.373082 5.202274 2.605985 4.760939 5.511783 42 H 5.887008 3.508220 6.209838 4.899283 2.134982 43 H 2.451800 6.817746 11.132889 6.251544 6.727387 44 H 8.046620 6.482755 7.323452 4.668739 3.141544 45 H 4.441221 8.712048 12.721719 7.145268 8.036362 46 H 4.939478 7.521798 10.281031 4.091436 6.085320 47 H 6.783731 10.882399 14.610156 8.623597 9.719447 48 H 7.137945 9.974886 12.559423 6.343822 8.198557 6 7 8 9 10 6 N 0.000000 7 N 5.138595 0.000000 8 N 6.993266 2.254703 0.000000 9 N 7.630422 10.758021 12.720634 0.000000 10 C 3.272648 3.029808 4.543299 10.458018 0.000000 11 C 2.508103 4.506806 5.992758 10.083305 1.572563 12 C 3.606812 2.450316 3.621863 10.478796 1.553830 13 C 4.718613 3.511960 4.497531 11.919774 1.543688 14 C 3.047973 5.454216 7.098752 10.145631 2.574449 15 C 1.296856 4.931499 6.525296 8.888430 2.580746 16 C 5.557408 4.403390 4.795182 13.000806 2.587504 17 C 5.559605 3.808856 4.835645 12.348531 2.559986 18 C 1.382838 6.040054 7.781886 6.869699 4.488238 19 C 6.888222 5.341179 5.377405 14.306975 3.880184 20 C 6.891479 4.848032 5.410302 13.707516 3.857451 21 C 6.085780 2.205977 1.325597 12.316782 3.634658 22 C 2.316093 6.517188 7.960952 7.772362 4.852245 23 C 7.437197 5.498078 5.639297 14.601501 4.341686 24 C 2.465398 6.760310 8.632076 5.395805 5.607550 25 C 6.443306 1.324022 1.357873 11.781038 4.185782 26 C 3.753354 7.946141 9.703255 4.829511 6.896850 27 C 2.854316 6.568266 8.623601 4.831712 5.681284 28 C 4.893262 8.810071 10.633016 3.506852 8.003956 29 C 4.240675 7.585710 9.654473 3.507760 6.979813 30 C 5.096010 8.655188 10.617094 2.585241 8.047441 31 C 6.491350 9.788426 11.755548 1.156789 9.367752 32 H 3.327627 5.028759 6.163121 10.955548 2.150061 33 H 2.977589 2.739255 4.158079 9.496517 2.164552 34 H 4.080314 3.318365 3.926051 11.143303 2.198174 35 H 2.842932 5.362354 7.243775 9.389548 2.858739 36 H 4.089572 5.601598 7.080467 11.125156 2.792316 37 H 3.258055 6.449581 8.049888 10.159377 3.517905 38 H 3.830404 1.972377 4.100933 9.802546 1.956645 39 H 5.352343 3.647867 5.050894 11.678194 2.727026 40 H 7.610253 6.171968 5.932532 15.129420 4.740420 41 H 7.634882 5.419468 5.996474 14.134307 4.723683 42 H 6.434234 3.234920 2.150969 12.917972 4.033149 43 H 3.358344 7.370260 8.692288 7.737793 5.867440 44 H 7.150087 2.103925 2.152984 11.945656 5.026278 45 H 4.110451 8.355423 9.954822 5.627559 7.181222 46 H 2.485026 5.824945 7.968640 5.644799 4.908260 47 H 5.854722 9.758516 11.503368 3.491166 8.978631 48 H 4.869033 7.719941 9.852816 3.492941 7.307016 11 12 13 14 15 11 C 0.000000 12 C 2.563060 0.000000 13 C 2.541693 2.549774 0.000000 14 C 1.539050 3.930802 3.095925 0.000000 15 C 1.512146 2.927437 3.899635 2.501316 0.000000 16 C 3.175995 3.131692 1.395433 3.842528 4.509999 17 C 3.586846 3.661067 1.399124 3.654013 4.950685 18 C 3.694085 4.485601 5.961005 4.305523 2.230479 19 C 4.454254 4.436973 2.456026 4.858788 5.845695 20 C 4.760577 4.832018 2.446434 4.704431 6.200366 21 C 4.948091 2.545398 3.687951 6.181862 5.465341 22 C 3.929740 4.615183 6.229664 4.777342 2.449552 23 C 5.082630 5.115185 2.798117 5.193763 6.547508 24 C 4.964525 5.613031 7.111758 5.363826 3.597016 25 C 5.704316 3.500195 4.341235 6.656447 6.189375 26 C 6.191797 6.757987 8.405299 6.630643 4.742454 27 C 5.259044 5.865913 7.146602 5.431668 4.143920 28 C 7.388889 7.889970 9.520662 7.713513 5.993387 29 C 6.624089 7.138427 8.425828 6.706498 5.530739 30 C 7.582507 8.063727 9.537471 7.753770 6.330961 31 C 8.958281 9.386869 10.842164 9.062117 7.741733 32 H 1.091433 2.841269 2.641577 2.147257 2.104341 33 H 2.801120 1.090277 3.482430 4.161738 2.587196 34 H 2.788637 1.087717 2.843951 4.266489 3.145078 35 H 2.177492 4.216515 3.570745 1.089104 2.773826 36 H 2.179313 4.271229 2.727853 1.091441 3.454434 37 H 2.166391 4.721844 4.033486 1.091986 2.718173 38 H 3.238904 2.425489 2.777984 3.806779 3.775429 39 H 3.783486 3.895507 2.134899 3.674312 4.991746 40 H 5.161711 5.120134 3.429810 5.630825 6.479237 41 H 5.640720 5.735323 3.428599 5.407181 7.056859 42 H 5.135117 2.884315 3.973678 6.452090 5.649042 43 H 4.960664 5.489959 7.225647 5.814112 3.506930 44 H 6.556586 4.483158 5.150230 7.381847 7.028211 45 H 6.371375 6.934016 8.661263 6.925277 4.868887 46 H 4.620091 5.267444 6.313598 4.691892 3.746921 47 H 8.322214 8.791183 10.498481 8.679650 6.885160 48 H 7.089006 7.565452 8.681260 7.042342 6.160389 16 17 18 19 20 16 C 0.000000 17 C 2.368425 0.000000 18 C 6.681088 6.886156 0.000000 19 C 1.385094 2.784698 8.038429 0.000000 20 C 2.755331 1.392955 8.216251 2.425168 0.000000 21 C 3.847897 4.372841 6.856297 4.626210 5.077474 22 C 6.682087 7.343936 1.372753 8.029061 8.603062 23 C 2.362429 2.383748 8.693468 1.384761 1.383881 24 C 7.968150 7.885900 1.474013 9.319893 9.251348 25 C 5.018106 4.473332 7.292120 5.718553 5.231854 26 C 9.176558 9.243562 2.513458 10.540309 10.604076 27 C 8.190113 7.692670 2.492129 9.497424 9.064822 28 C 10.382651 10.253954 3.785542 11.741205 11.629285 29 C 9.518992 8.875263 3.772315 10.811418 10.239208 30 C 10.544430 10.096591 4.284473 11.872566 11.471436 31 C 11.894818 11.323112 5.712913 13.210472 12.690387 32 H 2.753726 3.860135 4.311291 3.979205 4.826567 33 H 4.159673 4.514069 3.658572 5.495057 5.774222 34 H 2.920107 4.139027 4.811262 4.197578 5.138636 35 H 4.577791 3.870831 4.145436 5.593797 5.015412 36 H 3.380149 3.034331 5.373086 4.159629 3.870836 37 H 4.553337 4.654307 4.299155 5.511913 5.595444 38 H 4.068778 2.953222 4.987579 5.132712 4.277992 39 H 3.350328 1.081287 6.701028 3.865948 2.141976 40 H 2.152968 3.866351 8.677758 1.081714 3.409842 41 H 3.837498 2.163951 8.988055 3.399954 1.082223 42 H 3.760081 4.838130 7.127569 4.462708 5.418736 43 H 7.593233 8.378431 2.217011 8.927799 9.623028 44 H 5.913659 5.046489 7.997383 6.517575 5.719389 45 H 9.287553 9.620501 2.743578 10.650465 10.952877 46 H 7.443083 6.745037 2.686075 8.707823 8.107273 47 H 11.306104 11.278169 4.656766 12.671906 12.651169 48 H 9.865950 8.967602 4.637702 11.107718 10.302145 21 22 23 24 25 21 C 0.000000 22 C 6.900431 0.000000 23 C 5.163280 8.873172 0.000000 24 C 7.852548 2.540743 9.865976 0.000000 25 C 2.100679 7.697569 5.784995 7.986754 0.000000 26 C 8.910976 3.027939 11.162741 1.405303 9.119875 27 C 8.008399 3.782334 9.855041 1.404328 7.785814 28 C 9.950267 4.411731 12.283156 2.429571 9.946310 29 C 9.148350 4.963533 11.103399 2.429523 8.734526 30 C 10.064763 5.224635 12.264086 2.810566 9.777000 31 C 11.291374 6.628832 13.544315 4.239016 10.853834 32 H 5.001240 4.212855 4.843782 5.696362 6.108122 33 H 3.201544 3.859047 6.153484 4.689286 3.873353 34 H 2.652128 4.628490 5.130844 6.078190 4.152514 35 H 6.460904 4.911263 5.745140 4.955258 6.606031 36 H 6.223225 5.796495 4.337102 6.432670 6.690731 37 H 7.056399 4.633588 5.946492 5.362581 7.666034 38 H 3.715489 5.717321 5.179309 5.688323 3.197848 39 H 4.742689 7.348984 3.364824 7.534557 4.398909 40 H 5.138091 8.517402 2.160858 10.021725 6.462516 41 H 5.856784 9.477508 2.144290 9.929706 5.698979 42 H 1.078959 6.966772 5.230409 8.238636 3.157245 43 H 7.629226 1.078145 9.836384 2.947726 8.494459 44 H 3.143460 8.515493 6.401460 8.551418 1.079255 45 H 9.071607 2.730319 11.389305 2.164568 9.507219 46 H 7.398570 4.054780 8.966268 2.148993 7.065291 47 H 10.806832 5.067069 13.264983 3.409781 10.864506 48 H 9.465246 5.903307 11.270412 3.409773 8.823410 26 27 28 29 30 26 C 0.000000 27 C 2.414379 0.000000 28 C 1.385726 2.789715 0.000000 29 C 2.788977 1.387342 2.426288 0.000000 30 C 2.415183 2.415629 1.404201 1.402618 0.000000 31 C 3.721041 3.722501 2.454783 2.454716 1.428452 32 H 6.811187 6.165735 8.084153 7.546893 8.413826 33 H 5.785702 4.988156 6.888708 6.232089 7.088418 34 H 7.113026 6.537511 8.334375 7.848067 8.666921 35 H 6.284625 4.767528 7.233547 5.956825 7.099721 36 H 7.714937 6.430741 8.784908 7.676841 8.775638 37 H 6.507069 5.582961 7.612078 6.835707 7.762711 38 H 7.024108 5.344073 7.886773 6.429380 7.634133 39 H 8.924325 7.162014 9.828720 8.254333 9.537011 40 H 11.181091 10.308453 12.429837 11.648606 12.652018 41 H 11.308874 9.614975 12.264040 10.715140 12.000571 42 H 9.227612 8.555832 10.346210 9.750495 10.591526 43 H 2.919457 4.322344 4.253828 5.321123 5.300130 44 H 9.683046 8.201494 10.398626 9.029434 10.104320 45 H 1.082691 3.402762 2.128144 3.871531 3.388448 46 H 3.393370 1.081572 3.871271 2.143011 3.396631 47 H 2.145034 3.872463 1.082754 3.407690 2.158688 48 H 3.871840 2.146532 3.407850 1.082865 2.157037 31 32 33 34 35 31 C 0.000000 32 H 9.815353 0.000000 33 H 8.405926 3.266044 0.000000 34 H 10.028383 2.643297 1.772656 0.000000 35 H 8.343466 3.059110 4.282374 4.777498 0.000000 36 H 10.059408 2.491703 4.734098 4.562385 1.773460 37 H 9.074068 2.467373 4.859091 4.903078 1.771113 38 H 8.804317 4.055851 2.606184 3.476271 3.509837 39 H 10.695665 4.323581 4.558203 4.599185 3.575445 40 H 14.015967 4.504385 6.170421 4.678612 6.460680 41 H 13.159336 5.801562 6.625215 6.134764 5.571332 42 H 11.863683 4.961513 3.589352 2.554803 6.887672 43 H 6.633362 5.142144 4.699184 5.405498 5.965398 44 H 11.084905 7.043230 4.766979 5.203645 7.212889 45 H 4.580985 6.835116 5.984755 7.127556 6.739403 46 H 4.595036 5.615521 4.502158 6.041136 3.925630 47 H 2.677474 8.954110 7.774345 9.168698 8.246356 48 H 2.677541 8.079879 6.718817 8.371981 6.176349 36 37 38 39 40 36 H 0.000000 37 H 1.768598 0.000000 38 H 4.024140 4.836402 0.000000 39 H 3.192508 4.731790 2.466418 0.000000 40 H 4.958740 6.153795 6.108482 4.947597 0.000000 41 H 4.535607 6.298501 4.820984 2.487726 4.297799 42 H 6.475655 7.226876 4.539518 5.386953 4.760686 43 H 6.826615 5.591082 6.711095 8.406669 9.346615 44 H 7.390137 8.422245 3.728258 4.810434 7.296022 45 H 8.010539 6.708116 7.542603 9.413164 11.201713 46 H 5.621658 4.992371 4.435961 6.154881 9.573334 47 H 9.760817 8.516283 8.914765 10.881052 13.321142 48 H 7.933234 7.256177 6.515785 8.240173 12.003518 41 42 43 44 45 41 H 0.000000 42 H 6.287574 0.000000 43 H 10.517381 7.623462 0.000000 44 H 6.006941 4.170844 9.313164 0.000000 45 H 11.728030 9.266239 2.260018 10.151931 0.000000 46 H 8.609160 8.011974 4.800106 7.455510 4.297588 47 H 13.308369 11.154735 4.698864 11.323959 2.448439 48 H 10.676372 10.156826 6.340457 9.000773 4.954372 46 47 48 46 H 0.000000 47 H 4.954020 0.000000 48 H 2.471525 4.303044 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): 0.2704127 0.0617151 0.0586871 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 3073.9031393476 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 : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.02D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 5.97D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-115195.chk" B after Tr= -0.000186 -0.000176 0.000543 Rot= 1.000000 0.000010 -0.000015 0.000021 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= 42774528. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1650. Iteration 1 A*A^-1 deviation from orthogonality is 2.61D-15 for 1479 422. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1275. Iteration 1 A^-1*A deviation from orthogonality is 3.13D-15 for 1643 723. Error on total polarization charges = 0.01879 SCF Done: E(RB3LYP) = -1795.82154628 A.U. after 10 cycles NFock= 10 Conv=0.80D-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 -0.000010176 0.000025789 0.000008614 2 9 -0.000030505 0.000000089 0.000004693 3 9 0.000065833 0.000012347 0.000014472 4 8 0.000101899 -0.000001262 0.000037551 5 7 -0.000073084 -0.000059979 -0.000115437 6 7 -0.000060352 0.000025453 0.000013767 7 7 0.000063487 0.000036071 0.000025988 8 7 0.000045631 -0.000057675 0.000012231 9 7 0.000000028 0.000016037 0.000007565 10 6 -0.000030656 0.000057775 -0.000024190 11 6 0.000016798 -0.000078324 0.000010781 12 6 0.000048145 0.000032693 0.000047389 13 6 -0.000031923 -0.000028186 -0.000028713 14 6 0.000003240 -0.000026115 -0.000042717 15 6 -0.000006113 -0.000030864 0.000013221 16 6 -0.000070044 -0.000009640 0.000014980 17 6 -0.000040676 0.000003993 -0.000025638 18 6 -0.000014962 -0.000017893 0.000029855 19 6 0.000078588 -0.000000333 0.000062886 20 6 0.000028976 0.000003592 0.000014344 21 6 -0.000006852 0.000069215 0.000112241 22 6 0.000041321 -0.000009264 -0.000022813 23 6 -0.000090806 -0.000004508 -0.000060916 24 6 0.000040555 -0.000008835 0.000036818 25 6 -0.000046660 -0.000004546 -0.000014399 26 6 0.000026660 0.000004608 0.000022547 27 6 0.000032045 0.000041046 -0.000126614 28 6 -0.000007719 -0.000024150 0.000057877 29 6 -0.000032977 -0.000002925 -0.000012906 30 6 -0.000011133 0.000021699 -0.000022544 31 6 -0.000034537 -0.000036219 -0.000003045 32 1 0.000034858 0.000023461 -0.000019224 33 1 0.000000318 0.000000100 0.000012349 34 1 -0.000005545 0.000020462 -0.000028849 35 1 -0.000002852 -0.000005869 0.000000848 36 1 0.000017165 -0.000001556 0.000004486 37 1 -0.000013285 0.000012149 0.000002672 38 1 -0.000033373 0.000016467 -0.000020875 39 1 -0.000008342 0.000003387 0.000012188 40 1 -0.000013657 -0.000003546 0.000000733 41 1 -0.000012909 -0.000001049 -0.000009581 42 1 -0.000001718 -0.000005378 -0.000008085 43 1 0.000017061 -0.000008178 -0.000000992 44 1 0.000005097 -0.000012443 -0.000001945 45 1 0.000002600 0.000005854 0.000002412 46 1 0.000028135 0.000002457 0.000010503 47 1 0.000001441 -0.000003709 0.000012928 48 1 -0.000009025 0.000007702 -0.000017455 ------------------------------------------------------------------- Cartesian Forces: Max 0.000126614 RMS 0.000034910 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000125422 RMS 0.000022837 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= -2.13D-06 DEPred=-2.19D-06 R= 9.73D-01 TightC=F SS= 1.41D+00 RLast= 1.34D-02 DXNew= 5.9398D-01 4.0267D-02 Trust test= 9.73D-01 RLast= 1.34D-02 DXMaxT set to 3.53D-01 ITU= 1 1 0 1 1 -1 0 Eigenvalues --- 0.00250 0.00322 0.00481 0.00653 0.00749 Eigenvalues --- 0.00879 0.01081 0.01201 0.01485 0.01530 Eigenvalues --- 0.01606 0.01641 0.01695 0.01730 0.01753 Eigenvalues --- 0.01938 0.02042 0.02053 0.02113 0.02118 Eigenvalues --- 0.02137 0.02144 0.02155 0.02156 0.02162 Eigenvalues --- 0.02186 0.02195 0.02227 0.02238 0.02279 Eigenvalues --- 0.02284 0.02287 0.02350 0.02452 0.02473 Eigenvalues --- 0.02516 0.02903 0.03402 0.03868 0.04722 Eigenvalues --- 0.04920 0.05041 0.05435 0.05495 0.05632 Eigenvalues --- 0.05852 0.06745 0.07632 0.09431 0.12912 Eigenvalues --- 0.15012 0.15937 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16002 Eigenvalues --- 0.16014 0.16020 0.16039 0.16097 0.16959 Eigenvalues --- 0.17248 0.18752 0.19247 0.21939 0.22223 Eigenvalues --- 0.22599 0.22966 0.23026 0.23642 0.23904 Eigenvalues --- 0.24067 0.24415 0.24683 0.24946 0.24974 Eigenvalues --- 0.25000 0.25000 0.25013 0.25209 0.25474 Eigenvalues --- 0.25957 0.26835 0.27852 0.28345 0.29112 Eigenvalues --- 0.29670 0.30846 0.32048 0.32404 0.34568 Eigenvalues --- 0.34673 0.34751 0.34801 0.34997 0.35175 Eigenvalues --- 0.35297 0.35579 0.35626 0.35636 0.35719 Eigenvalues --- 0.35784 0.35797 0.35833 0.36083 0.36202 Eigenvalues --- 0.36255 0.37963 0.40989 0.41421 0.41967 Eigenvalues --- 0.42259 0.42683 0.43308 0.45022 0.45381 Eigenvalues --- 0.45893 0.46432 0.46772 0.47053 0.47425 Eigenvalues --- 0.47608 0.48045 0.48251 0.48759 0.50717 Eigenvalues --- 0.51148 0.52573 0.53039 0.54057 0.59038 Eigenvalues --- 0.61406 0.65326 1.30089 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 1 RFO step: Lambda=-1.22698753D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.46678 -0.12519 -0.16958 -0.09315 -0.01660 RFO-DIIS coefs: -0.01883 -0.04343 Iteration 1 RMS(Cart)= 0.00222489 RMS(Int)= 0.00000195 Iteration 2 RMS(Cart)= 0.00000300 RMS(Int)= 0.00000022 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33209 0.00001 -0.00067 0.00041 -0.00026 3.33184 R2 3.25456 0.00003 -0.00015 0.00024 0.00009 3.25465 R3 2.58035 -0.00001 -0.00024 0.00014 -0.00010 2.58025 R4 2.56250 -0.00007 0.00072 -0.00060 0.00011 2.56261 R5 2.67976 0.00002 0.00042 -0.00022 0.00020 2.67996 R6 1.84146 0.00002 0.00008 -0.00001 0.00007 1.84153 R7 2.57198 -0.00000 0.00014 -0.00007 0.00006 2.57204 R8 2.75793 -0.00002 0.00032 -0.00030 0.00002 2.75795 R9 2.54325 0.00004 -0.00040 0.00033 -0.00006 2.54318 R10 2.45070 -0.00001 0.00025 -0.00020 0.00005 2.45075 R11 2.61318 0.00003 -0.00010 0.00009 -0.00001 2.61317 R12 2.50204 -0.00000 -0.00002 0.00002 -0.00000 2.50203 R13 2.50502 -0.00005 0.00034 -0.00033 0.00000 2.50502 R14 2.56601 0.00001 -0.00003 -0.00000 -0.00003 2.56598 R15 2.18602 0.00000 0.00000 -0.00002 -0.00002 2.18599 R16 2.97171 0.00009 -0.00048 0.00066 0.00018 2.97189 R17 2.93631 0.00004 -0.00014 0.00016 0.00002 2.93633 R18 2.91715 0.00013 -0.00032 0.00069 0.00036 2.91751 R19 2.90838 0.00004 -0.00010 0.00023 0.00012 2.90851 R20 2.85754 0.00001 0.00009 -0.00000 0.00009 2.85763 R21 2.06251 -0.00004 0.00008 -0.00014 -0.00005 2.06246 R22 2.06032 0.00000 -0.00001 0.00003 0.00002 2.06034 R23 2.05549 -0.00003 0.00007 -0.00014 -0.00007 2.05542 R24 2.63699 0.00007 0.00009 0.00014 0.00023 2.63722 R25 2.64396 0.00003 -0.00021 0.00017 -0.00004 2.64392 R26 2.05811 -0.00001 -0.00001 -0.00002 -0.00003 2.05808 R27 2.06253 -0.00002 0.00005 -0.00009 -0.00003 2.06249 R28 2.06355 -0.00001 0.00002 -0.00005 -0.00003 2.06352 R29 2.61745 -0.00004 0.00009 -0.00015 -0.00006 2.61739 R30 2.63230 -0.00002 0.00020 -0.00014 0.00006 2.63237 R31 2.04334 -0.00001 0.00002 -0.00004 -0.00002 2.04332 R32 2.59413 -0.00002 0.00011 -0.00011 0.00000 2.59413 R33 2.78548 0.00004 -0.00006 0.00018 0.00012 2.78560 R34 2.61682 0.00004 -0.00014 0.00019 0.00004 2.61686 R35 2.04414 0.00001 -0.00003 0.00004 0.00001 2.04416 R36 2.61516 -0.00001 -0.00020 0.00008 -0.00012 2.61504 R37 2.04510 0.00001 -0.00006 0.00007 0.00001 2.04512 R38 2.03894 -0.00001 0.00002 -0.00002 0.00001 2.03895 R39 2.03740 0.00001 -0.00002 0.00004 0.00003 2.03742 R40 2.65564 0.00001 0.00004 -0.00002 0.00001 2.65565 R41 2.65379 0.00010 -0.00018 0.00034 0.00016 2.65395 R42 2.03950 -0.00001 0.00004 -0.00003 0.00000 2.03950 R43 2.61864 -0.00005 0.00002 -0.00013 -0.00011 2.61853 R44 2.04599 0.00000 0.00001 0.00002 0.00003 2.04602 R45 2.62170 -0.00005 0.00012 -0.00018 -0.00006 2.62163 R46 2.04387 -0.00003 0.00004 -0.00011 -0.00007 2.04381 R47 2.65356 0.00006 -0.00004 0.00014 0.00010 2.65366 R48 2.04611 0.00001 -0.00001 0.00005 0.00003 2.04614 R49 2.65056 0.00002 -0.00005 0.00004 -0.00001 2.65056 R50 2.04632 0.00002 -0.00003 0.00008 0.00005 2.04637 R51 2.69938 -0.00004 0.00004 -0.00009 -0.00005 2.69934 A1 1.55846 0.00001 0.00016 -0.00007 0.00010 1.55856 A2 1.89026 0.00000 -0.00044 0.00022 -0.00022 1.89004 A3 2.10471 0.00002 0.00031 -0.00018 0.00013 2.10484 A4 1.90529 0.00003 -0.00001 0.00019 0.00018 1.90547 A5 2.27319 -0.00005 -0.00029 -0.00001 -0.00031 2.27288 A6 1.96603 0.00002 -0.00014 0.00020 0.00005 1.96609 A7 1.79761 -0.00002 0.00012 -0.00020 -0.00008 1.79753 A8 1.79826 0.00003 0.00001 0.00018 0.00019 1.79845 A9 1.87118 -0.00002 -0.00004 -0.00017 -0.00021 1.87097 A10 1.90272 -0.00001 -0.00013 -0.00039 -0.00052 1.90220 A11 1.92532 0.00002 -0.00007 0.00032 0.00025 1.92557 A12 1.92215 -0.00000 0.00038 -0.00034 0.00004 1.92218 A13 1.90756 0.00001 0.00002 0.00017 0.00019 1.90775 A14 1.93392 0.00001 -0.00015 0.00039 0.00024 1.93416 A15 1.94873 0.00002 -0.00003 0.00021 0.00019 1.94892 A16 1.98194 -0.00001 0.00013 -0.00023 -0.00010 1.98183 A17 1.85381 -0.00000 0.00015 -0.00012 0.00003 1.85384 A18 1.92201 -0.00000 0.00020 -0.00014 0.00006 1.92207 A19 1.88892 -0.00000 -0.00033 0.00033 0.00000 1.88892 A20 1.86287 0.00000 -0.00016 -0.00003 -0.00019 1.86268 A21 1.96128 0.00003 -0.00001 -0.00003 -0.00004 1.96124 A22 1.88636 0.00000 0.00003 0.00008 0.00011 1.88647 A23 1.87245 -0.00003 -0.00014 -0.00011 -0.00025 1.87220 A24 1.89589 -0.00001 0.00020 -0.00015 0.00004 1.89594 A25 1.94464 0.00000 -0.00002 0.00011 0.00009 1.94473 A26 1.90164 0.00000 -0.00005 0.00010 0.00005 1.90170 A27 2.15189 0.00004 -0.00048 0.00044 -0.00004 2.15185 A28 2.10867 -0.00001 0.00029 -0.00022 0.00007 2.10874 A29 2.02257 -0.00003 0.00019 -0.00021 -0.00002 2.02254 A30 1.93261 0.00001 0.00013 -0.00008 0.00005 1.93266 A31 1.93270 0.00001 -0.00010 0.00013 0.00003 1.93273 A32 1.91434 -0.00001 0.00007 -0.00012 -0.00005 1.91429 A33 1.89964 -0.00000 -0.00009 0.00009 0.00000 1.89964 A34 1.89525 0.00000 -0.00005 0.00007 0.00002 1.89527 A35 1.88834 -0.00000 0.00003 -0.00008 -0.00005 1.88829 A36 1.97698 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-0.00022 1.92629 A55 2.14717 0.00002 0.00007 0.00008 0.00015 2.14732 A56 2.20949 0.00002 -0.00009 0.00016 0.00007 2.20957 A57 1.92683 -0.00000 -0.00014 0.00004 -0.00010 1.92673 A58 2.10250 0.00001 0.00000 0.00012 0.00012 2.10262 A59 2.25385 -0.00001 0.00013 -0.00016 -0.00002 2.25383 A60 2.06581 0.00000 -0.00024 0.00015 -0.00009 2.06573 A61 2.08261 0.00000 -0.00013 0.00010 -0.00003 2.08258 A62 2.13477 -0.00000 0.00037 -0.00025 0.00011 2.13488 A63 2.12206 -0.00007 0.00012 -0.00036 -0.00024 2.12182 A64 2.09324 0.00005 -0.00002 0.00019 0.00018 2.09342 A65 2.06789 0.00002 -0.00011 0.00017 0.00006 2.06795 A66 1.99709 0.00000 -0.00013 0.00006 -0.00007 1.99702 A67 2.12691 -0.00001 0.00011 -0.00015 -0.00003 2.12688 A68 2.15917 0.00001 0.00002 0.00008 0.00010 2.15927 A69 2.11238 -0.00001 0.00005 -0.00008 -0.00004 2.11234 A70 2.10076 0.00001 0.00000 0.00003 0.00003 2.10079 A71 2.07002 0.00000 -0.00005 0.00005 0.00000 2.07003 A72 2.11150 -0.00001 0.00008 -0.00011 -0.00003 2.11147 A73 2.07826 0.00001 0.00010 -0.00004 0.00006 2.07832 A74 2.09342 -0.00000 -0.00018 0.00015 -0.00003 2.09340 A75 2.09299 -0.00002 0.00006 -0.00008 -0.00002 2.09296 A76 2.09754 -0.00000 -0.00005 0.00001 -0.00004 2.09751 A77 2.09265 0.00002 -0.00001 0.00007 0.00006 2.09271 A78 2.09359 -0.00003 0.00003 -0.00009 -0.00006 2.09354 A79 2.09746 0.00000 -0.00006 0.00004 -0.00003 2.09744 A80 2.09213 0.00002 0.00003 0.00005 0.00008 2.09221 A81 2.08802 0.00004 -0.00011 0.00020 0.00009 2.08811 A82 2.09666 -0.00002 0.00008 -0.00013 -0.00004 2.09662 A83 2.09851 -0.00002 0.00002 -0.00007 -0.00005 2.09846 A84 3.14099 -0.00001 0.00007 -0.00063 -0.00056 3.14043 A85 3.14150 -0.00003 0.00024 -0.00170 -0.00146 3.14003 D1 0.00920 -0.00002 0.00019 -0.00095 -0.00075 0.00844 D2 3.11447 -0.00001 0.00024 -0.00065 -0.00041 3.11406 D3 -0.00622 0.00001 -0.00005 0.00068 0.00063 -0.00559 D4 3.13170 0.00001 0.00000 0.00058 0.00058 3.13228 D5 -2.76497 -0.00001 -0.00340 0.00024 -0.00316 -2.76813 D6 -0.68453 -0.00003 -0.00305 -0.00047 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0.00605 D25 -3.13979 0.00001 -0.00001 0.00041 0.00040 -3.13939 D26 0.00434 -0.00001 -0.00004 -0.00014 -0.00018 0.00416 D27 3.13984 0.00001 0.00028 0.00010 0.00038 3.14023 D28 -0.00604 -0.00002 0.00014 -0.00062 -0.00049 -0.00653 D29 3.13895 0.00000 -0.00002 0.00007 0.00004 3.13899 D30 -0.91257 -0.00002 -0.00051 0.00002 -0.00049 -0.91306 D31 1.27316 -0.00002 -0.00016 -0.00018 -0.00033 1.27283 D32 -2.96806 -0.00003 -0.00019 -0.00042 -0.00061 -2.96867 D33 -2.98046 0.00001 -0.00053 0.00077 0.00024 -2.98022 D34 -0.79473 0.00001 -0.00018 0.00057 0.00039 -0.79434 D35 1.24723 0.00000 -0.00021 0.00033 0.00012 1.24735 D36 1.17432 0.00000 -0.00060 0.00040 -0.00021 1.17411 D37 -2.92314 0.00000 -0.00025 0.00020 -0.00005 -2.92319 D38 -0.88117 -0.00001 -0.00028 -0.00005 -0.00033 -0.88150 D39 1.14259 0.00003 0.00047 0.00049 0.00096 1.14355 D40 -0.94364 0.00002 0.00032 0.00050 0.00082 -0.94282 D41 -3.03856 0.00002 0.00026 0.00041 0.00067 -3.03789 D42 -3.09217 -0.00000 0.00056 -0.00014 0.00042 -3.09175 D43 1.10479 -0.00001 0.00040 -0.00013 0.00027 1.10506 D44 -0.99013 -0.00002 0.00035 -0.00022 0.00013 -0.99001 D45 -0.97947 0.00001 0.00074 0.00010 0.00084 -0.97863 D46 -3.06570 -0.00000 0.00058 0.00012 0.00070 -3.06500 D47 1.12256 -0.00001 0.00053 0.00002 0.00055 1.12311 D48 -3.10139 0.00001 0.00008 0.00037 0.00045 -3.10094 D49 0.05147 -0.00000 0.00021 -0.00013 0.00008 0.05155 D50 1.12863 0.00001 0.00016 0.00029 0.00045 1.12908 D51 -2.00169 0.00000 0.00029 -0.00021 0.00007 -2.00161 D52 -0.99266 0.00001 -0.00023 0.00035 0.00012 -0.99254 D53 2.16020 -0.00000 -0.00010 -0.00015 -0.00025 2.15995 D54 1.12806 -0.00000 0.00011 0.00051 0.00061 1.12867 D55 -0.98084 -0.00001 0.00020 0.00036 0.00056 -0.98028 D56 -3.06373 0.00000 0.00018 0.00046 0.00063 -3.06309 D57 -1.09052 0.00001 -0.00020 0.00076 0.00056 -1.08997 D58 3.08376 -0.00000 -0.00011 0.00062 0.00051 3.08427 D59 1.00087 0.00001 -0.00013 0.00071 0.00058 1.00145 D60 -3.12084 0.00001 0.00007 0.00068 0.00075 -3.12009 D61 1.05344 -0.00000 0.00016 0.00054 0.00070 1.05414 D62 -1.02945 0.00001 0.00014 0.00064 0.00078 -1.02867 D63 1.92220 -0.00001 -0.00099 -0.00031 -0.00130 1.92090 D64 -1.26080 -0.00001 -0.00093 0.00003 -0.00090 -1.26170 D65 -2.16103 0.00000 -0.00076 -0.00032 -0.00108 -2.16211 D66 0.93916 0.00001 -0.00070 0.00002 -0.00068 0.93848 D67 -0.11447 -0.00000 -0.00114 -0.00001 -0.00115 -0.11562 D68 2.98572 0.00000 -0.00108 0.00032 -0.00075 2.98496 D69 0.00817 0.00000 -0.00014 -0.00003 -0.00017 0.00800 D70 -3.13437 -0.00000 -0.00013 -0.00002 -0.00014 -3.13451 D71 3.13900 0.00001 -0.00026 0.00045 0.00019 3.13919 D72 -0.00353 0.00001 -0.00025 0.00046 0.00022 -0.00332 D73 3.13441 0.00000 0.00009 -0.00001 0.00008 3.13449 D74 0.00216 0.00000 0.00016 -0.00009 0.00007 0.00223 D75 0.00329 -0.00001 0.00021 -0.00048 -0.00027 0.00302 D76 -3.12896 -0.00001 0.00028 -0.00056 -0.00028 -3.12924 D77 -3.14084 -0.00001 0.00013 -0.00016 -0.00003 -3.14087 D78 0.00132 -0.00000 0.00004 -0.00005 -0.00002 0.00130 D79 0.00167 -0.00000 0.00012 -0.00018 -0.00006 0.00161 D80 -3.13935 -0.00000 0.00003 -0.00007 -0.00004 -3.13940 D81 -0.00127 0.00000 -0.00005 0.00021 0.00016 -0.00111 D82 -3.14056 0.00000 -0.00006 0.00013 0.00008 -3.14049 D83 3.13087 0.00000 -0.00013 0.00030 0.00017 3.13104 D84 -0.00842 0.00000 -0.00013 0.00022 0.00009 -0.00834 D85 0.00246 -0.00001 -0.00009 -0.00033 -0.00042 0.00204 D86 -3.13504 -0.00000 -0.00015 -0.00022 -0.00036 -3.13541 D87 3.14085 -0.00001 0.00014 -0.00028 -0.00013 3.14071 D88 0.00334 -0.00000 0.00008 -0.00017 -0.00008 0.00326 D89 -3.02768 -0.00001 -0.00133 -0.00088 -0.00221 -3.02989 D90 0.11499 -0.00001 -0.00133 -0.00075 -0.00208 0.11291 D91 0.11726 -0.00002 -0.00157 -0.00093 -0.00250 0.11476 D92 -3.02326 -0.00001 -0.00158 -0.00079 -0.00237 -3.02564 D93 -3.14146 0.00000 0.00007 0.00000 0.00007 -3.14139 D94 0.00061 -0.00000 0.00006 -0.00012 -0.00006 0.00055 D95 -0.00044 -0.00000 0.00016 -0.00011 0.00005 -0.00039 D96 -3.14155 -0.00000 0.00015 -0.00023 -0.00008 3.14155 D97 3.14129 -0.00000 -0.00010 -0.00002 -0.00012 3.14117 D98 -0.00079 0.00000 -0.00009 0.00010 0.00001 -0.00078 D99 -0.00258 -0.00000 -0.00009 0.00006 -0.00004 -0.00262 D100 3.13853 0.00000 -0.00008 0.00018 0.00010 3.13862 D101 -3.13581 -0.00000 -0.00009 0.00004 -0.00005 -3.13586 D102 0.01332 -0.00000 -0.00016 -0.00004 -0.00020 0.01312 D103 0.00473 -0.00000 -0.00008 -0.00009 -0.00018 0.00455 D104 -3.12933 -0.00000 -0.00015 -0.00018 -0.00033 -3.12965 D105 3.13678 0.00000 0.00009 -0.00004 0.00005 3.13682 D106 -0.00349 -0.00000 0.00011 -0.00010 0.00000 -0.00348 D107 -0.00378 0.00000 0.00008 0.00009 0.00017 -0.00361 D108 3.13914 0.00000 0.00010 0.00003 0.00013 3.13927 D109 -0.00256 0.00000 0.00003 0.00004 0.00007 -0.00249 D110 -3.14015 -0.00000 -0.00001 -0.00002 -0.00003 -3.14018 D111 3.13162 0.00000 0.00010 0.00012 0.00022 3.13184 D112 -0.00597 0.00000 0.00006 0.00006 0.00012 -0.00585 D113 0.00068 -0.00000 -0.00002 -0.00004 -0.00006 0.00062 D114 -3.13988 0.00000 -0.00004 0.00002 -0.00003 -3.13991 D115 3.14093 -0.00000 -0.00004 0.00003 -0.00002 3.14092 D116 0.00038 0.00000 -0.00006 0.00008 0.00002 0.00039 D117 -0.00063 0.00000 0.00003 0.00002 0.00004 -0.00059 D118 -3.14150 -0.00000 0.00000 -0.00002 -0.00002 -3.14151 D119 3.13697 0.00000 0.00007 0.00008 0.00015 3.13711 D120 -0.00389 0.00000 0.00004 0.00004 0.00009 -0.00381 D121 0.00157 -0.00000 -0.00003 -0.00002 -0.00005 0.00152 D122 -3.14076 0.00000 -0.00001 0.00002 0.00001 -3.14075 D123 -3.14106 -0.00000 -0.00001 -0.00007 -0.00008 -3.14114 D124 -0.00020 -0.00000 0.00001 -0.00004 -0.00002 -0.00022 Item Value Threshold Converged? Maximum Force 0.000125 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.011760 0.001800 NO RMS Displacement 0.002224 0.001200 NO Predicted change in Energy=-6.088642D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745543 -1.704163 2.556781 2 9 0 -3.576121 -1.129588 1.758772 3 9 0 -7.064006 -1.204476 -1.378749 4 8 0 -0.922221 0.289971 -1.314114 5 7 0 -2.134109 2.082042 0.697942 6 7 0 1.560211 -1.014318 0.220617 7 7 0 -1.821119 2.805085 -0.411896 8 7 0 -3.448341 3.836832 0.759013 9 7 0 8.709362 0.928039 -1.608751 10 6 0 -1.587655 -0.204809 -0.163632 11 6 0 -0.888488 -1.556628 0.232599 12 6 0 -1.443917 0.829105 0.987359 13 6 0 -3.075261 -0.472572 -0.478116 14 6 0 -0.808186 -2.525792 -0.960360 15 6 0 0.481407 -1.371349 0.845610 16 6 0 -3.991257 -0.919843 0.475022 17 6 0 -3.579905 -0.285483 -1.769556 18 6 0 2.665631 -0.968080 1.050156 19 6 0 -5.326811 -1.172885 0.209202 20 6 0 -4.913914 -0.525117 -2.091135 21 6 0 -3.106164 2.716295 1.379115 22 6 0 2.409908 -1.309986 2.354824 23 6 0 -5.761008 -0.965077 -1.089226 24 6 0 3.970186 -0.569564 0.491392 25 6 0 -2.638844 3.843273 -0.331147 26 6 0 5.148096 -0.633024 1.255196 27 6 0 4.054965 -0.112000 -0.833681 28 6 0 6.367530 -0.249174 0.720671 29 6 0 5.270635 0.273827 -1.379492 30 6 0 6.438145 0.208959 -0.604870 31 6 0 7.692871 0.605691 -1.160451 32 1 0 -1.517140 -2.011387 1.000163 33 1 0 -0.385414 1.050124 1.126817 34 1 0 -1.850473 0.444474 1.920000 35 1 0 -0.170368 -2.120136 -1.744415 36 1 0 -1.800674 -2.712009 -1.374480 37 1 0 -0.391473 -3.480053 -0.631523 38 1 0 -1.089392 1.248039 -1.375784 39 1 0 -2.899986 0.049298 -2.540784 40 1 0 -5.995488 -1.516956 0.986765 41 1 0 -5.287409 -0.376109 -3.095882 42 1 0 -3.521173 2.338526 2.300646 43 1 0 3.086730 -1.349396 3.193146 44 1 0 -2.645158 4.622899 -1.077430 45 1 0 5.119587 -0.991554 2.276421 46 1 0 3.154697 -0.061336 -1.430900 47 1 0 7.266801 -0.304925 1.321167 48 1 0 5.320772 0.626126 -2.402245 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432125 0.000000 3 F 8.759402 4.692014 0.000000 4 O 4.662813 4.301274 6.321318 0.000000 5 N 5.107154 3.676864 6.278354 2.954414 0.000000 6 N 2.568508 5.362940 8.773326 3.196723 4.843892 7 N 5.977801 4.824260 6.670776 2.819187 1.361064 8 N 7.177969 5.067659 6.561848 4.822795 2.193221 9 N 9.364964 12.903764 15.918531 9.657191 11.146004 10 C 3.884909 2.916308 5.697918 1.418174 2.504118 11 C 2.844933 3.120086 6.391985 2.409022 3.874021 12 C 3.697873 2.996306 6.428011 2.420663 1.459445 13 C 5.032490 2.384576 4.154144 2.432271 2.965625 14 C 3.931848 4.123656 6.407512 2.840188 5.073478 15 C 1.763133 4.166036 7.868220 3.065055 4.334587 16 C 5.233177 1.365410 3.599899 3.752817 3.536948 17 C 6.280075 3.627896 3.624394 2.757147 3.712687 18 C 2.549210 6.283923 10.031017 4.477181 5.697789 19 C 6.531988 2.338367 2.353812 4.884757 4.585495 20 C 7.417730 4.120299 2.364724 4.147497 4.722662 21 C 5.980216 3.893046 6.216331 4.232037 1.345795 22 C 1.722288 6.018336 10.183602 5.208075 5.907555 23 C 7.494986 3.593312 1.356075 5.003956 5.062933 24 C 3.993929 7.672459 11.209546 5.285291 6.658536 25 C 7.111135 5.474997 6.794063 4.066814 2.101360 26 C 4.714228 8.752836 12.505985 6.655977 7.791832 27 C 4.998249 8.123409 11.185800 5.016451 6.742724 28 C 6.090569 10.036383 13.628144 7.587588 8.815495 29 C 6.315311 9.491227 12.422913 6.193223 7.900356 30 C 6.786884 10.376129 13.597970 7.394903 8.870700 31 C 8.210884 11.769590 14.869088 8.622246 10.109539 32 H 2.763544 2.364839 6.089175 3.317537 4.150681 33 H 3.303022 3.915498 7.480954 2.612305 2.075265 34 H 3.429493 2.341266 6.386056 3.368236 2.062888 35 H 4.417263 4.985245 6.963791 2.561066 5.242107 36 H 4.791011 3.933642 5.474973 3.128451 5.233454 37 H 3.822548 4.623872 7.089379 3.867907 5.978392 38 H 5.248576 4.654285 6.458393 0.974497 2.467253 39 H 6.507662 4.509225 4.501259 2.339700 3.899739 40 H 6.923980 2.568927 2.614389 5.856370 5.286441 41 H 8.373340 5.202298 2.605961 4.761640 5.511706 42 H 5.883349 3.510621 6.216308 4.900778 2.135039 43 H 2.451934 6.819042 11.133763 6.250969 6.727405 44 H 8.045871 6.480882 7.319516 4.668918 3.141507 45 H 4.440572 8.712196 12.721853 7.144068 8.034595 46 H 4.940091 7.524565 10.282576 4.093692 6.090772 47 H 6.783172 10.883039 14.610639 8.623149 9.719215 48 H 7.138271 9.977540 12.561106 6.346022 8.204030 6 7 8 9 10 6 N 0.000000 7 N 5.140166 0.000000 8 N 6.993505 2.254635 0.000000 9 N 7.630838 10.763215 12.723093 0.000000 10 C 3.272921 3.029126 4.544038 10.459458 0.000000 11 C 2.508062 4.506631 5.993277 10.083792 1.572657 12 C 3.607061 2.450448 3.621640 10.480393 1.553840 13 C 4.719038 3.510027 4.498959 11.921299 1.543881 14 C 3.047715 5.453907 7.099975 10.145594 2.574745 15 C 1.296883 4.932094 6.524995 8.888774 2.580775 16 C 5.558097 4.401273 4.795973 13.002403 2.587751 17 C 5.559927 3.806334 4.837814 12.350084 2.560188 18 C 1.382832 6.041961 7.781554 6.869624 4.488463 19 C 6.888857 5.338528 5.378494 14.308493 3.880395 20 C 6.891865 4.845149 5.412748 13.709047 3.857702 21 C 6.085610 2.206115 1.325599 12.317948 3.635764 22 C 2.316083 6.518446 7.959612 7.771859 4.852272 23 C 7.437632 5.495054 5.641165 14.602924 4.341844 24 C 2.465583 6.763387 8.632640 5.395665 5.608181 25 C 6.444587 1.324020 1.357856 11.786120 4.185693 26 C 3.753486 7.947941 9.701780 4.829257 6.896868 27 C 2.854736 6.573861 8.627256 4.831752 5.683022 28 C 4.893446 8.812785 10.632414 3.506595 8.004307 29 C 4.241098 7.591870 9.658610 3.507904 6.981659 30 C 5.096280 8.659825 10.619051 2.585203 8.048563 31 C 6.491633 9.793553 11.758028 1.156777 9.369030 32 H 3.327451 5.028391 6.163550 10.955729 2.150143 33 H 2.978015 2.740215 4.157228 9.498062 2.164600 34 H 4.080287 3.318296 3.925451 11.144327 2.198218 35 H 2.842374 5.362685 7.245531 9.389322 2.859381 36 H 4.089259 5.600475 7.081943 11.125003 2.792416 37 H 3.258077 6.449426 8.050766 10.159303 3.518096 38 H 3.832382 1.972029 4.101688 9.806745 1.956616 39 H 5.352567 3.645611 5.053194 11.679804 2.727203 40 H 7.611059 6.169413 5.933201 15.131005 4.740690 41 H 7.635206 5.416543 5.999271 14.135839 4.723940 42 H 6.433393 3.235081 2.151013 12.917385 4.034812 43 H 3.358343 7.371772 8.690749 7.736854 5.867531 44 H 7.151801 2.103906 2.153028 11.952381 5.025943 45 H 4.110475 8.355533 9.951142 5.627244 7.180524 46 H 2.485572 5.832108 7.974430 5.644891 4.910851 47 H 5.854879 9.760428 11.501497 3.490788 8.978644 48 H 4.869526 7.727611 9.858982 3.493326 7.309460 11 12 13 14 15 11 C 0.000000 12 C 2.563179 0.000000 13 C 2.542099 2.550150 0.000000 14 C 1.539116 3.931043 3.096434 0.000000 15 C 1.512192 2.927279 3.899992 2.501463 0.000000 16 C 3.176702 3.132131 1.395555 3.843349 4.510645 17 C 3.587222 3.661330 1.399102 3.654615 4.951006 18 C 3.694124 4.485777 5.961458 4.305351 2.230538 19 C 4.454943 4.437382 2.456079 4.859651 5.846350 20 C 4.761072 4.832382 2.446474 4.705141 6.200812 21 C 4.948783 2.545196 3.690411 6.183310 5.464808 22 C 3.929897 4.614936 6.230079 4.777527 2.449614 23 C 5.083168 5.115522 2.798080 5.194505 6.548007 24 C 4.964674 5.613801 7.112501 5.363511 3.597208 25 C 5.704427 3.500217 4.340342 6.656742 6.189750 26 C 6.191858 6.757529 8.405577 6.630879 4.742454 27 C 5.259433 5.868523 7.148186 5.430716 4.144429 28 C 7.389009 7.890026 9.521202 7.713608 5.993440 29 C 6.624516 7.141116 8.427549 6.705640 5.531220 30 C 7.582758 8.065152 9.538629 7.753358 6.331192 31 C 8.958569 9.388498 10.843473 9.061689 7.741975 32 H 1.091404 2.841464 2.642159 2.147296 2.104217 33 H 2.801404 1.090287 3.482770 4.161997 2.587274 34 H 2.788754 1.087680 2.844652 4.266769 3.144708 35 H 2.177573 4.216935 3.571608 1.089087 2.773756 36 H 2.179378 4.271422 2.728208 1.091423 3.454572 37 H 2.166402 4.721998 4.033757 1.091970 2.718543 38 H 3.239354 2.426034 2.776685 3.807027 3.776664 39 H 3.783751 3.895642 2.134869 3.674841 4.991965 40 H 5.162537 5.120626 3.429919 5.631798 6.480070 41 H 5.641180 5.735663 3.428644 5.407867 7.057273 42 H 5.136154 2.884106 3.977767 6.454150 5.648093 43 H 4.960862 5.489820 7.226142 5.814284 3.507010 44 H 6.556571 4.483214 5.148590 7.381867 7.028833 45 H 6.371302 6.932249 8.660968 6.925976 4.868694 46 H 4.620657 5.271443 6.315796 4.690351 3.747680 47 H 8.322289 8.790566 10.498751 8.680037 6.885128 48 H 7.089551 7.569124 8.683477 7.041147 6.161000 16 17 18 19 20 16 C 0.000000 17 C 2.368492 0.000000 18 C 6.681860 6.886468 0.000000 19 C 1.385062 2.784716 8.039171 0.000000 20 C 2.755407 1.392988 8.216655 2.425209 0.000000 21 C 3.849970 4.375983 6.855395 4.628789 5.081077 22 C 6.682872 7.344248 1.372753 8.029901 8.603542 23 C 2.362401 2.383675 8.693975 1.384784 1.383819 24 C 7.969161 7.886473 1.474074 9.320825 9.251953 25 C 5.016592 4.472275 7.293460 5.716553 5.230328 26 C 9.177075 9.243805 2.513352 10.540837 10.604415 27 C 8.191886 7.693972 2.492381 9.498989 9.066015 28 C 10.383381 10.254463 3.785425 11.741910 11.629848 29 C 9.520857 8.876770 3.772476 10.813085 10.240595 30 C 10.545747 10.097639 4.284437 11.873770 11.472449 31 C 11.896255 11.324341 5.712853 13.211791 12.691569 32 H 2.754722 3.860711 4.311214 3.980239 4.827338 33 H 4.160253 4.514155 3.658947 5.495561 5.774418 34 H 2.921007 4.139638 4.811146 4.198525 5.139454 35 H 4.578843 3.871890 4.144846 5.594892 5.016525 36 H 3.381001 3.034762 5.372898 4.160600 3.871479 37 H 4.553852 4.654729 4.299295 5.512478 5.595944 38 H 4.067679 2.951169 4.989646 5.131157 4.275836 39 H 3.350402 1.081277 6.701194 3.865958 2.141971 40 H 2.152991 3.866377 8.678725 1.081720 3.409841 41 H 3.837579 2.164006 8.988376 3.399997 1.082228 42 H 3.764419 4.843080 7.125581 4.468162 5.424751 43 H 7.594117 8.378804 2.217010 8.928760 9.623584 44 H 5.911351 5.044304 7.999384 6.514430 5.716373 45 H 9.287500 9.620273 2.743389 10.650517 10.952819 46 H 7.445416 6.746836 2.686450 8.709848 8.108852 47 H 11.306544 11.278474 4.656607 12.672367 12.651565 48 H 9.868261 8.969581 4.637925 11.109776 10.303928 21 22 23 24 25 21 C 0.000000 22 C 6.898550 0.000000 23 C 5.166565 8.873799 0.000000 24 C 7.852366 2.540682 9.866656 0.000000 25 C 2.100824 7.698078 5.782976 7.989304 0.000000 26 C 8.908766 3.027397 11.163115 1.405310 9.120864 27 C 8.011085 3.782584 9.856285 1.404412 7.791265 28 C 9.948791 4.411184 12.283716 2.429502 9.948327 29 C 9.151302 4.963601 11.104787 2.429545 8.740700 30 C 10.065623 5.224335 12.265085 2.810465 9.781355 31 C 11.292617 6.628475 13.545451 4.238892 10.858823 32 H 5.001957 4.212930 4.844660 5.696354 6.107999 33 H 3.200353 3.859008 6.153770 4.690245 3.873666 34 H 2.651507 4.627963 5.131721 6.078590 4.152231 35 H 6.462693 4.911000 5.746189 4.954522 6.607038 36 H 6.225196 5.796756 4.337901 6.432291 6.690501 37 H 7.057404 4.634134 5.946975 5.362457 7.666291 38 H 3.716532 5.718918 5.177257 5.691165 3.198016 39 H 4.745628 7.349122 3.364732 7.535008 4.398288 40 H 5.140287 8.518516 2.160854 10.022854 6.460341 41 H 5.860579 9.477922 2.144259 9.930207 5.697529 42 H 1.078964 6.963641 5.236591 8.237163 3.157388 43 H 7.627089 1.078159 9.837118 2.947559 8.495096 44 H 3.143609 8.516641 6.397979 8.554861 1.079257 45 H 9.067320 2.729452 11.389277 2.164608 9.506220 46 H 7.403364 4.055310 8.967903 2.149076 7.072520 47 H 10.804144 5.066360 13.265353 3.409726 10.865518 48 H 9.469992 5.903504 11.272169 3.409824 8.831476 26 27 28 29 30 26 C 0.000000 27 C 2.414500 0.000000 28 C 1.385668 2.789764 0.000000 29 C 2.789082 1.387309 2.426395 0.000000 30 C 2.415162 2.415558 1.404254 1.402614 0.000000 31 C 3.720974 3.722395 2.454780 2.454657 1.428427 32 H 6.811043 6.165956 8.084029 7.547109 8.413836 33 H 5.785258 4.991097 6.888787 6.234991 7.089941 34 H 7.112168 6.539619 8.333973 7.850220 8.667850 35 H 6.284523 4.766076 7.233343 5.955564 7.098992 36 H 7.715101 6.429698 8.784917 7.675849 8.775107 37 H 6.507850 5.581707 7.612563 6.834511 7.762294 38 H 7.026145 5.348644 7.889389 6.434210 7.637920 39 H 8.924498 7.163209 9.829192 8.255790 9.538027 40 H 11.181810 10.310167 12.430700 11.650392 12.653353 41 H 11.309184 9.615989 12.264574 10.716376 12.001503 42 H 9.223845 8.557275 10.343064 9.752041 10.590803 43 H 2.918573 4.322495 4.252913 5.321026 5.299564 44 H 9.685075 8.207943 10.401865 9.036894 10.110024 45 H 1.082709 3.402907 2.128109 3.871655 3.388461 46 H 3.393462 1.081536 3.871284 2.142936 3.396531 47 H 2.144973 3.872529 1.082771 3.407813 2.158788 48 H 3.871970 2.146507 3.407999 1.082891 2.157107 31 32 33 34 35 31 C 0.000000 32 H 9.815379 0.000000 33 H 8.407604 3.266450 0.000000 34 H 10.029486 2.643570 1.772667 0.000000 35 H 8.342762 3.059139 4.282612 4.777857 0.000000 36 H 10.058845 2.492026 4.734246 4.562835 1.773433 37 H 9.073571 2.467085 4.859455 4.903149 1.771099 38 H 8.808356 4.056101 2.607253 3.476659 3.510712 39 H 10.696893 4.324002 4.558072 4.599591 3.576515 40 H 14.017395 4.505579 6.171098 4.679668 6.461826 41 H 13.160452 5.802297 6.625321 6.135549 5.572450 42 H 11.863250 4.962776 3.587596 2.554127 6.889854 43 H 6.632700 5.142279 4.699276 5.405076 5.965085 44 H 11.091425 7.042909 4.767585 5.203398 7.213735 45 H 4.580947 6.834841 5.982899 7.125374 6.739766 46 H 4.594899 5.615944 4.506622 6.044510 3.923392 47 H 2.677533 8.953920 7.773694 9.167599 8.246470 48 H 2.677560 8.080217 6.722694 8.375056 6.174732 36 37 38 39 40 36 H 0.000000 37 H 1.768537 0.000000 38 H 4.023419 4.836928 0.000000 39 H 3.192737 4.732255 2.464235 0.000000 40 H 4.959848 6.154478 6.107095 4.947614 0.000000 41 H 4.536185 6.299026 4.818707 2.487748 4.297780 42 H 6.478779 7.228313 4.540800 5.391279 4.765843 43 H 6.826906 5.591574 6.712808 8.406847 9.347882 44 H 7.389335 8.422337 3.728150 4.808760 7.292697 45 H 8.011184 6.709736 7.543594 9.412885 11.201972 46 H 5.620049 4.990185 4.441823 6.156563 9.575480 47 H 9.761131 8.517253 8.916906 10.881346 13.321755 48 H 7.931863 7.254371 6.521549 8.242135 12.005663 41 42 43 44 45 41 H 0.000000 42 H 6.293755 0.000000 43 H 10.517859 7.619824 0.000000 44 H 6.003808 4.170991 9.314541 0.000000 45 H 11.728000 9.260279 2.258527 10.151929 0.000000 46 H 8.610481 8.015673 4.800575 7.463599 4.297713 47 H 13.308778 11.150229 4.697682 11.326237 2.448366 48 H 10.677973 10.160192 6.340508 9.010292 4.954522 46 47 48 46 H 0.000000 47 H 4.954050 0.000000 48 H 2.471436 4.303218 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): 0.2704449 0.0616937 0.0586817 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 3073.7856467470 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 : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.02D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 5.98D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-115195.chk" B after Tr= -0.000087 0.000090 0.000054 Rot= 1.000000 -0.000030 0.000008 0.000013 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42706587. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2781. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2334 1868. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2781. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2743 1515. Error on total polarization charges = 0.01880 SCF Done: E(RB3LYP) = -1795.82154687 A.U. after 10 cycles NFock= 10 Conv=0.69D-08 -V/T= 2.0034 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000017179 -0.000051134 0.000054577 2 9 0.000013660 0.000005818 0.000013134 3 9 0.000096587 0.000013647 0.000018152 4 8 0.000003742 -0.000046718 0.000018680 5 7 0.000057225 -0.000065513 -0.000065164 6 7 -0.000026606 -0.000019475 -0.000016000 7 7 -0.000049117 -0.000039087 0.000016804 8 7 -0.000042279 -0.000009195 0.000010454 9 7 0.000026179 -0.000020941 -0.000042466 10 6 0.000020663 0.000068121 -0.000075235 11 6 0.000002652 -0.000041733 0.000021021 12 6 0.000003207 0.000015613 0.000044571 13 6 0.000004476 -0.000015770 0.000066657 14 6 0.000000673 0.000011738 -0.000007689 15 6 0.000017103 0.000041735 -0.000046863 16 6 -0.000017283 0.000005685 -0.000036998 17 6 -0.000028582 -0.000008573 -0.000028191 18 6 0.000000422 -0.000017878 0.000009690 19 6 0.000065613 0.000002765 0.000027748 20 6 0.000066546 0.000018569 0.000004769 21 6 -0.000024517 0.000090302 -0.000012010 22 6 -0.000002912 0.000024764 -0.000018390 23 6 -0.000163765 -0.000019427 -0.000036135 24 6 -0.000001333 0.000002921 0.000010796 25 6 0.000020731 0.000026435 0.000062035 26 6 -0.000002877 0.000001263 0.000020049 27 6 0.000011677 0.000005138 -0.000035732 28 6 0.000033054 -0.000008533 0.000015106 29 6 -0.000020205 -0.000003406 -0.000012154 30 6 -0.000002617 -0.000019760 -0.000034971 31 6 -0.000039921 0.000046502 0.000079886 32 1 -0.000003766 0.000017542 -0.000014040 33 1 -0.000004928 -0.000014753 0.000000342 34 1 -0.000009900 -0.000000144 0.000003456 35 1 0.000000849 0.000002243 -0.000003860 36 1 0.000002891 0.000003495 0.000005040 37 1 -0.000003397 0.000005244 0.000006654 38 1 -0.000007375 0.000000674 -0.000000868 39 1 -0.000002523 -0.000001086 -0.000000668 40 1 -0.000005913 -0.000001273 0.000000317 41 1 -0.000008904 0.000000079 -0.000004483 42 1 0.000006763 -0.000005183 -0.000011381 43 1 -0.000007790 -0.000003175 -0.000000666 44 1 0.000000173 -0.000007461 0.000006219 45 1 0.000007066 0.000010362 -0.000014196 46 1 0.000000835 0.000000613 0.000005501 47 1 -0.000002164 -0.000001098 -0.000003595 48 1 -0.000001292 0.000000049 0.000000098 ------------------------------------------------------------------- Cartesian Forces: Max 0.000163765 RMS 0.000031177 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000099065 RMS 0.000016623 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= -5.85D-07 DEPred=-6.09D-07 R= 9.60D-01 Trust test= 9.60D-01 RLast= 1.17D-02 DXMaxT set to 3.53D-01 ITU= 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00234 0.00268 0.00345 0.00638 0.00746 Eigenvalues --- 0.00880 0.01072 0.01199 0.01465 0.01487 Eigenvalues --- 0.01619 0.01643 0.01696 0.01753 0.01908 Eigenvalues --- 0.02041 0.02044 0.02075 0.02115 0.02118 Eigenvalues --- 0.02140 0.02148 0.02156 0.02156 0.02163 Eigenvalues --- 0.02186 0.02195 0.02227 0.02239 0.02280 Eigenvalues --- 0.02284 0.02293 0.02355 0.02468 0.02471 Eigenvalues --- 0.02643 0.02904 0.03693 0.04160 0.04727 Eigenvalues --- 0.04935 0.05244 0.05473 0.05493 0.05633 Eigenvalues --- 0.05860 0.06826 0.07833 0.09439 0.12865 Eigenvalues --- 0.14872 0.15944 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16011 Eigenvalues --- 0.16019 0.16020 0.16036 0.16108 0.17044 Eigenvalues --- 0.17321 0.18756 0.19322 0.21937 0.22230 Eigenvalues --- 0.22568 0.22941 0.23204 0.23645 0.24037 Eigenvalues --- 0.24103 0.24400 0.24653 0.24941 0.24973 Eigenvalues --- 0.25000 0.25009 0.25024 0.25123 0.25535 Eigenvalues --- 0.26112 0.26953 0.27843 0.28550 0.29387 Eigenvalues --- 0.30807 0.31188 0.31982 0.32662 0.34568 Eigenvalues --- 0.34679 0.34749 0.34820 0.34999 0.35204 Eigenvalues --- 0.35276 0.35620 0.35624 0.35637 0.35729 Eigenvalues --- 0.35778 0.35794 0.35834 0.36089 0.36223 Eigenvalues --- 0.36312 0.38132 0.40984 0.41416 0.42044 Eigenvalues --- 0.42662 0.42982 0.43637 0.45039 0.45369 Eigenvalues --- 0.46418 0.46575 0.46782 0.47020 0.47406 Eigenvalues --- 0.47649 0.48026 0.48126 0.48698 0.50701 Eigenvalues --- 0.51624 0.52891 0.53425 0.54270 0.60095 Eigenvalues --- 0.61817 0.65345 1.30412 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 1 RFO step: Lambda=-8.65302200D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.89879 0.60067 -0.25312 -0.17774 -0.06567 RFO-DIIS coefs: 0.02566 -0.00851 -0.02008 Iteration 1 RMS(Cart)= 0.00185169 RMS(Int)= 0.00000084 Iteration 2 RMS(Cart)= 0.00000142 RMS(Int)= 0.00000013 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33184 0.00005 -0.00041 0.00036 -0.00005 3.33179 R2 3.25465 -0.00000 -0.00006 0.00012 0.00006 3.25471 R3 2.58025 0.00002 -0.00014 0.00012 -0.00003 2.58022 R4 2.56261 -0.00010 0.00042 -0.00046 -0.00004 2.56257 R5 2.67996 -0.00003 0.00028 -0.00025 0.00004 2.68000 R6 1.84153 0.00000 0.00005 -0.00003 0.00003 1.84156 R7 2.57204 -0.00005 0.00018 -0.00020 -0.00002 2.57202 R8 2.75795 0.00001 0.00021 -0.00019 0.00002 2.75797 R9 2.54318 0.00007 -0.00029 0.00032 0.00003 2.54321 R10 2.45075 -0.00002 0.00015 -0.00016 -0.00001 2.45075 R11 2.61317 0.00001 -0.00003 -0.00000 -0.00004 2.61314 R12 2.50203 0.00003 -0.00003 0.00006 0.00003 2.50206 R13 2.50502 -0.00003 0.00027 -0.00030 -0.00004 2.50498 R14 2.56598 -0.00001 -0.00001 -0.00004 -0.00005 2.56593 R15 2.18599 0.00003 -0.00001 -0.00001 -0.00001 2.18598 R16 2.97189 0.00002 -0.00012 0.00017 0.00005 2.97194 R17 2.93633 0.00002 -0.00003 0.00004 0.00001 2.93634 R18 2.91751 -0.00002 -0.00021 0.00024 0.00003 2.91754 R19 2.90851 -0.00002 -0.00005 0.00005 -0.00000 2.90851 R20 2.85763 -0.00000 0.00011 -0.00007 0.00003 2.85766 R21 2.06246 -0.00001 0.00004 -0.00003 0.00000 2.06246 R22 2.06034 -0.00001 -0.00001 0.00002 0.00000 2.06035 R23 2.05542 0.00001 0.00004 -0.00004 -0.00000 2.05541 R24 2.63722 -0.00004 0.00007 -0.00003 0.00004 2.63726 R25 2.64392 0.00002 -0.00013 0.00010 -0.00003 2.64389 R26 2.05808 0.00000 -0.00003 0.00001 -0.00002 2.05806 R27 2.06249 -0.00001 0.00004 -0.00005 -0.00001 2.06248 R28 2.06352 -0.00000 0.00001 -0.00002 -0.00001 2.06352 R29 2.61739 -0.00002 0.00005 -0.00008 -0.00004 2.61735 R30 2.63237 -0.00003 0.00012 -0.00011 0.00002 2.63238 R31 2.04332 -0.00000 0.00002 -0.00001 0.00000 2.04332 R32 2.59413 -0.00001 0.00005 -0.00004 0.00001 2.59413 R33 2.78560 0.00001 -0.00002 0.00007 0.00005 2.78564 R34 2.61686 0.00004 -0.00008 0.00013 0.00005 2.61691 R35 2.04416 0.00000 -0.00002 0.00002 0.00000 2.04416 R36 2.61504 0.00003 -0.00012 0.00009 -0.00003 2.61501 R37 2.04512 0.00001 -0.00004 0.00004 0.00001 2.04512 R38 2.03895 -0.00001 0.00003 -0.00003 -0.00000 2.03894 R39 2.03742 -0.00000 -0.00000 -0.00000 -0.00000 2.03742 R40 2.65565 0.00002 0.00001 -0.00001 0.00000 2.65566 R41 2.65395 0.00002 -0.00008 0.00012 0.00004 2.65399 R42 2.03950 -0.00001 0.00005 -0.00005 -0.00000 2.03950 R43 2.61853 0.00000 -0.00001 -0.00002 -0.00003 2.61850 R44 2.04602 -0.00002 0.00002 -0.00001 0.00000 2.04603 R45 2.62163 -0.00002 0.00006 -0.00008 -0.00002 2.62161 R46 2.04381 -0.00000 0.00001 -0.00003 -0.00002 2.04379 R47 2.65366 0.00001 -0.00001 0.00004 0.00002 2.65368 R48 2.04614 -0.00000 -0.00000 0.00001 0.00001 2.04615 R49 2.65056 0.00001 -0.00003 0.00002 -0.00001 2.65055 R50 2.04637 -0.00000 -0.00001 0.00003 0.00002 2.04638 R51 2.69934 -0.00002 0.00002 -0.00003 -0.00001 2.69933 A1 1.55856 -0.00002 0.00014 -0.00015 -0.00000 1.55856 A2 1.89004 -0.00000 -0.00018 0.00002 -0.00016 1.88988 A3 2.10484 0.00005 0.00025 -0.00010 0.00015 2.10499 A4 1.90547 -0.00004 -0.00006 0.00004 -0.00002 1.90545 A5 2.27288 -0.00001 -0.00019 0.00006 -0.00013 2.27275 A6 1.96609 -0.00001 -0.00004 0.00005 0.00002 1.96610 A7 1.79753 0.00001 0.00031 -0.00032 -0.00001 1.79752 A8 1.79845 -0.00004 0.00031 -0.00032 -0.00001 1.79844 A9 1.87097 -0.00002 0.00012 -0.00019 -0.00007 1.87090 A10 1.90220 0.00003 -0.00005 0.00000 -0.00005 1.90215 A11 1.92557 0.00001 -0.00018 0.00028 0.00011 1.92568 A12 1.92218 0.00001 0.00035 -0.00027 0.00008 1.92226 A13 1.90775 -0.00000 -0.00007 -0.00004 -0.00011 1.90764 A14 1.93416 -0.00003 -0.00016 0.00020 0.00004 1.93420 A15 1.94892 -0.00001 -0.00002 0.00000 -0.00002 1.94890 A16 1.98183 0.00002 0.00025 -0.00024 0.00001 1.98184 A17 1.85384 -0.00001 0.00007 -0.00010 -0.00002 1.85381 A18 1.92207 -0.00001 0.00016 -0.00018 -0.00001 1.92206 A19 1.88892 0.00001 -0.00033 0.00035 0.00002 1.88895 A20 1.86268 0.00001 -0.00019 0.00021 0.00002 1.86270 A21 1.96124 0.00003 0.00004 -0.00004 0.00000 1.96124 A22 1.88647 0.00001 -0.00000 0.00015 0.00014 1.88662 A23 1.87220 -0.00002 -0.00010 -0.00005 -0.00015 1.87205 A24 1.89594 -0.00002 0.00015 -0.00020 -0.00005 1.89589 A25 1.94473 -0.00000 -0.00007 0.00008 0.00001 1.94474 A26 1.90170 0.00001 -0.00003 0.00007 0.00004 1.90174 A27 2.15185 -0.00001 -0.00030 0.00022 -0.00009 2.15176 A28 2.10874 0.00000 0.00017 -0.00011 0.00006 2.10880 A29 2.02254 0.00001 0.00013 -0.00010 0.00003 2.02257 A30 1.93266 0.00000 0.00005 -0.00008 -0.00003 1.93264 A31 1.93273 -0.00001 -0.00006 0.00005 -0.00001 1.93272 A32 1.91429 -0.00001 0.00006 -0.00009 -0.00003 1.91426 A33 1.89964 0.00000 -0.00005 0.00007 0.00002 1.89966 A34 1.89527 0.00001 -0.00001 0.00005 0.00004 1.89531 A35 1.88829 0.00001 0.00001 -0.00001 0.00000 1.88829 A36 1.97693 0.00001 -0.00002 0.00002 0.00001 1.97694 A37 2.10136 0.00002 -0.00004 0.00016 0.00012 2.10148 A38 2.20426 -0.00002 0.00005 -0.00018 -0.00014 2.20412 A39 2.08496 -0.00002 -0.00005 0.00004 -0.00001 2.08495 A40 2.03258 0.00001 0.00014 -0.00010 0.00004 2.03262 A41 2.16564 0.00001 -0.00009 0.00006 -0.00003 2.16561 A42 2.13590 -0.00000 -0.00005 0.00004 -0.00001 2.13590 A43 2.06345 0.00000 0.00016 -0.00017 -0.00001 2.06344 A44 2.08379 -0.00000 -0.00011 0.00013 0.00002 2.08382 A45 1.99642 0.00000 0.00002 -0.00002 -0.00001 1.99642 A46 2.08186 -0.00000 0.00001 -0.00001 0.00001 2.08187 A47 2.20490 -0.00000 -0.00003 0.00003 -0.00000 2.20490 A48 2.04303 0.00001 -0.00010 0.00011 0.00001 2.04303 A49 2.11323 0.00000 0.00001 0.00003 0.00004 2.11327 A50 2.12693 -0.00001 0.00010 -0.00014 -0.00005 2.12688 A51 2.06437 0.00001 -0.00012 0.00012 -0.00001 2.06436 A52 2.11899 0.00000 -0.00006 0.00009 0.00003 2.11902 A53 2.09983 -0.00001 0.00018 -0.00020 -0.00002 2.09981 A54 1.92629 0.00004 -0.00014 0.00016 0.00002 1.92631 A55 2.14732 -0.00003 0.00007 -0.00008 -0.00000 2.14731 A56 2.20957 -0.00001 0.00007 -0.00008 -0.00002 2.20955 A57 1.92673 0.00001 -0.00011 0.00009 -0.00002 1.92671 A58 2.10262 -0.00001 0.00004 -0.00002 0.00002 2.10264 A59 2.25383 0.00000 0.00007 -0.00007 -0.00000 2.25383 A60 2.06573 0.00002 -0.00015 0.00013 -0.00002 2.06571 A61 2.08258 0.00001 -0.00008 0.00009 0.00001 2.08259 A62 2.13488 -0.00003 0.00023 -0.00022 0.00001 2.13489 A63 2.12182 0.00001 0.00001 -0.00003 -0.00002 2.12180 A64 2.09342 -0.00001 0.00004 -0.00004 -0.00000 2.09341 A65 2.06795 0.00000 -0.00005 0.00007 0.00002 2.06797 A66 1.99702 0.00003 -0.00042 0.00044 0.00002 1.99704 A67 2.12688 -0.00002 0.00023 -0.00026 -0.00003 2.12685 A68 2.15927 -0.00001 0.00019 -0.00018 0.00001 2.15929 A69 2.11234 -0.00000 0.00002 -0.00003 -0.00001 2.11233 A70 2.10079 0.00001 -0.00001 0.00003 0.00002 2.10081 A71 2.07003 -0.00001 -0.00001 0.00000 -0.00001 2.07001 A72 2.11147 -0.00000 0.00004 -0.00006 -0.00003 2.11144 A73 2.07832 -0.00000 0.00007 -0.00009 -0.00002 2.07830 A74 2.09340 0.00001 -0.00011 0.00016 0.00005 2.09344 A75 2.09296 -0.00001 0.00004 -0.00004 -0.00001 2.09296 A76 2.09751 0.00001 -0.00004 0.00005 0.00002 2.09753 A77 2.09271 0.00001 0.00000 -0.00001 -0.00001 2.09270 A78 2.09354 -0.00001 0.00001 -0.00000 0.00001 2.09354 A79 2.09744 0.00000 -0.00004 0.00003 -0.00001 2.09743 A80 2.09221 0.00000 0.00003 -0.00003 -0.00000 2.09221 A81 2.08811 0.00002 -0.00005 0.00006 0.00001 2.08812 A82 2.09662 -0.00002 0.00005 -0.00008 -0.00003 2.09659 A83 2.09846 0.00000 0.00001 0.00001 0.00002 2.09848 A84 3.14043 0.00004 0.00013 0.00093 0.00106 3.14149 A85 3.14003 0.00007 0.00045 0.00114 0.00159 3.14162 D1 0.00844 0.00002 0.00036 0.00012 0.00047 0.00892 D2 3.11406 0.00001 0.00008 0.00015 0.00023 3.11429 D3 -0.00559 -0.00002 -0.00015 -0.00028 -0.00043 -0.00602 D4 3.13228 -0.00001 -0.00002 -0.00000 -0.00002 3.13226 D5 -2.76813 -0.00001 -0.00246 0.00058 -0.00188 -2.77001 D6 -0.68805 0.00000 -0.00200 0.00015 -0.00186 -0.68990 D7 1.43935 -0.00000 -0.00234 0.00057 -0.00177 1.43758 D8 3.13946 0.00002 0.00077 0.00014 0.00091 3.14036 D9 -0.00309 0.00002 0.00043 -0.00029 0.00015 -0.00294 D10 -1.01052 -0.00000 0.00123 -0.00026 0.00096 -1.00956 D11 1.08135 0.00000 0.00144 -0.00044 0.00100 1.08235 D12 3.12952 0.00000 0.00135 -0.00030 0.00104 3.13057 D13 2.13224 0.00000 0.00164 0.00026 0.00191 2.13415 D14 -2.05906 0.00001 0.00186 0.00009 0.00194 -2.05712 D15 -0.01089 0.00001 0.00176 0.00022 0.00199 -0.00890 D16 -0.00076 -0.00000 -0.00035 0.00043 0.00008 -0.00068 D17 -3.13706 -0.00001 -0.00035 0.00018 -0.00017 -3.13723 D18 3.13976 -0.00001 -0.00073 -0.00006 -0.00078 3.13898 D19 0.00346 -0.00001 -0.00073 -0.00030 -0.00103 0.00243 D20 -0.00882 -0.00002 -0.00046 0.00008 -0.00038 -0.00920 D21 -3.11191 -0.00001 -0.00016 0.00003 -0.00012 -3.11204 D22 0.00446 0.00000 0.00035 -0.00031 0.00003 0.00450 D23 -3.13443 0.00001 0.00009 -0.00002 0.00007 -3.13436 D24 0.00605 -0.00002 -0.00039 0.00007 -0.00033 0.00572 D25 -3.13939 0.00000 -0.00007 0.00017 0.00010 -3.13929 D26 0.00416 -0.00001 0.00010 -0.00036 -0.00026 0.00390 D27 3.14023 -0.00001 0.00010 -0.00011 -0.00001 3.14022 D28 -0.00653 0.00002 0.00020 0.00018 0.00038 -0.00615 D29 3.13899 -0.00000 -0.00013 0.00007 -0.00006 3.13893 D30 -0.91306 0.00001 -0.00078 0.00007 -0.00071 -0.91377 D31 1.27283 -0.00000 -0.00037 -0.00036 -0.00074 1.27209 D32 -2.96867 0.00001 -0.00042 -0.00030 -0.00072 -2.96939 D33 -2.98022 -0.00002 -0.00098 0.00032 -0.00066 -2.98088 D34 -0.79434 -0.00003 -0.00058 -0.00011 -0.00068 -0.79502 D35 1.24735 -0.00002 -0.00062 -0.00004 -0.00066 1.24668 D36 1.17411 0.00001 -0.00096 0.00028 -0.00069 1.17343 D37 -2.92319 -0.00001 -0.00056 -0.00015 -0.00071 -2.92390 D38 -0.88150 0.00001 -0.00060 -0.00009 -0.00069 -0.88219 D39 1.14355 0.00002 0.00033 0.00035 0.00069 1.14424 D40 -0.94282 0.00000 0.00021 0.00033 0.00054 -0.94228 D41 -3.03789 0.00001 0.00019 0.00032 0.00051 -3.03738 D42 -3.09175 0.00002 0.00065 -0.00003 0.00062 -3.09113 D43 1.10506 0.00000 0.00053 -0.00006 0.00048 1.10554 D44 -0.99001 0.00001 0.00051 -0.00007 0.00044 -0.98956 D45 -0.97863 0.00001 0.00069 -0.00013 0.00056 -0.97807 D46 -3.06500 -0.00001 0.00057 -0.00015 0.00041 -3.06459 D47 1.12311 -0.00001 0.00054 -0.00016 0.00038 1.12349 D48 -3.10094 -0.00001 0.00056 -0.00013 0.00044 -3.10050 D49 0.05155 -0.00001 0.00050 0.00000 0.00050 0.05205 D50 1.12908 0.00001 0.00057 -0.00005 0.00052 1.12960 D51 -2.00161 0.00001 0.00050 0.00008 0.00059 -2.00102 D52 -0.99254 0.00002 0.00028 0.00019 0.00048 -0.99207 D53 2.15995 0.00002 0.00022 0.00032 0.00054 2.16049 D54 1.12867 0.00001 0.00046 -0.00015 0.00031 1.12898 D55 -0.98028 0.00001 0.00053 -0.00022 0.00031 -0.97997 D56 -3.06309 0.00001 0.00052 -0.00019 0.00033 -3.06277 D57 -1.08997 -0.00000 0.00002 0.00030 0.00032 -1.08965 D58 3.08427 -0.00000 0.00008 0.00023 0.00032 3.08458 D59 1.00145 0.00000 0.00007 0.00027 0.00034 1.00179 D60 -3.12009 -0.00001 0.00034 -0.00005 0.00029 -3.11980 D61 1.05414 -0.00001 0.00041 -0.00013 0.00028 1.05443 D62 -1.02867 -0.00000 0.00039 -0.00009 0.00030 -1.02837 D63 1.92090 0.00001 -0.00052 0.00025 -0.00028 1.92062 D64 -1.26170 0.00000 -0.00084 0.00029 -0.00055 -1.26225 D65 -2.16211 0.00000 -0.00022 -0.00008 -0.00030 -2.16241 D66 0.93848 -0.00001 -0.00054 -0.00003 -0.00057 0.93790 D67 -0.11562 0.00001 -0.00063 0.00036 -0.00027 -0.11589 D68 2.98496 -0.00000 -0.00095 0.00041 -0.00054 2.98442 D69 0.00800 0.00000 -0.00007 0.00007 0.00000 0.00801 D70 -3.13451 0.00000 -0.00014 0.00018 0.00004 -3.13446 D71 3.13919 0.00000 -0.00000 -0.00005 -0.00006 3.13913 D72 -0.00332 0.00000 -0.00008 0.00006 -0.00002 -0.00334 D73 3.13449 0.00000 0.00008 -0.00012 -0.00004 3.13444 D74 0.00223 0.00000 0.00011 -0.00018 -0.00006 0.00217 D75 0.00302 0.00000 0.00002 0.00000 0.00002 0.00304 D76 -3.12924 0.00000 0.00006 -0.00006 -0.00000 -3.12924 D77 -3.14087 -0.00000 0.00001 0.00003 0.00004 -3.14084 D78 0.00130 -0.00000 -0.00003 0.00007 0.00004 0.00134 D79 0.00161 -0.00000 0.00008 -0.00008 -0.00001 0.00161 D80 -3.13940 0.00000 0.00004 -0.00004 -0.00000 -3.13940 D81 -0.00111 -0.00000 0.00004 -0.00003 0.00000 -0.00111 D82 -3.14049 0.00000 -0.00002 0.00002 -0.00000 -3.14049 D83 3.13104 -0.00000 -0.00000 0.00003 0.00002 3.13106 D84 -0.00834 0.00000 -0.00006 0.00008 0.00002 -0.00832 D85 0.00204 0.00001 -0.00007 0.00039 0.00032 0.00237 D86 -3.13541 -0.00000 -0.00021 0.00009 -0.00013 -3.13554 D87 3.14071 0.00001 0.00021 0.00008 0.00029 3.14100 D88 0.00326 -0.00000 0.00007 -0.00023 -0.00016 0.00310 D89 -3.02989 -0.00001 -0.00078 -0.00080 -0.00159 -3.03147 D90 0.11291 -0.00002 -0.00074 -0.00085 -0.00159 0.11132 D91 0.11476 -0.00001 -0.00108 -0.00047 -0.00155 0.11321 D92 -3.02564 -0.00001 -0.00103 -0.00052 -0.00155 -3.02718 D93 -3.14139 -0.00000 0.00010 -0.00011 -0.00002 -3.14141 D94 0.00055 0.00000 -0.00002 0.00005 0.00003 0.00058 D95 -0.00039 -0.00000 0.00014 -0.00015 -0.00002 -0.00040 D96 3.14155 -0.00000 0.00002 0.00001 0.00003 3.14158 D97 3.14117 0.00000 -0.00015 0.00017 0.00002 3.14119 D98 -0.00078 0.00000 -0.00004 0.00001 -0.00003 -0.00080 D99 -0.00262 0.00000 -0.00010 0.00012 0.00002 -0.00259 D100 3.13862 -0.00000 0.00002 -0.00004 -0.00002 3.13860 D101 -3.13586 -0.00000 -0.00003 -0.00005 -0.00008 -3.13594 D102 0.01312 -0.00000 -0.00008 -0.00008 -0.00016 0.01296 D103 0.00455 -0.00000 -0.00007 -0.00001 -0.00008 0.00447 D104 -3.12965 -0.00000 -0.00013 -0.00004 -0.00016 -3.12982 D105 3.13682 0.00000 0.00003 0.00003 0.00006 3.13689 D106 -0.00348 0.00000 0.00003 0.00001 0.00004 -0.00344 D107 -0.00361 -0.00000 0.00007 -0.00001 0.00006 -0.00354 D108 3.13927 0.00000 0.00008 -0.00003 0.00004 3.13932 D109 -0.00249 0.00000 0.00003 0.00005 0.00008 -0.00241 D110 -3.14018 -0.00000 -0.00002 -0.00001 -0.00002 -3.14021 D111 3.13184 0.00000 0.00008 0.00008 0.00016 3.13200 D112 -0.00585 0.00000 0.00003 0.00002 0.00006 -0.00580 D113 0.00062 -0.00000 -0.00003 -0.00001 -0.00004 0.00058 D114 -3.13991 0.00000 -0.00002 0.00002 -0.00000 -3.13991 D115 3.14092 -0.00000 -0.00003 0.00001 -0.00002 3.14090 D116 0.00039 0.00000 -0.00003 0.00004 0.00002 0.00041 D117 -0.00059 -0.00000 0.00001 -0.00007 -0.00006 -0.00065 D118 -3.14151 -0.00000 -0.00003 -0.00008 -0.00011 3.14156 D119 3.13711 -0.00000 0.00006 -0.00001 0.00005 3.13716 D120 -0.00381 -0.00000 0.00001 -0.00002 -0.00001 -0.00381 D121 0.00152 0.00000 -0.00001 0.00005 0.00003 0.00155 D122 -3.14075 0.00000 0.00003 0.00006 0.00009 -3.14066 D123 -3.14114 0.00000 -0.00002 0.00002 -0.00000 -3.14114 D124 -0.00022 0.00000 0.00002 0.00003 0.00005 -0.00017 Item Value Threshold Converged? Maximum Force 0.000099 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.009567 0.001800 NO RMS Displacement 0.001851 0.001200 NO Predicted change in Energy=-3.511035D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745864 -1.703370 2.557188 2 9 0 -3.576908 -1.128990 1.758137 3 9 0 -7.062855 -1.205142 -1.381494 4 8 0 -0.921373 0.291121 -1.313005 5 7 0 -2.135598 2.082014 0.699217 6 7 0 1.560427 -1.014344 0.220771 7 7 0 -1.823798 2.805246 -0.410820 8 7 0 -3.449685 3.836866 0.762064 9 7 0 8.709421 0.924991 -1.611491 10 6 0 -1.587496 -0.204172 -0.163120 11 6 0 -0.888327 -1.556056 0.232997 12 6 0 -1.444638 0.829406 0.988289 13 6 0 -3.074863 -0.472227 -0.478559 14 6 0 -0.808042 -2.525093 -0.960066 15 6 0 0.481598 -1.370860 0.846006 16 6 0 -3.991344 -0.919528 0.474130 17 6 0 -3.578729 -0.285493 -1.770337 18 6 0 2.665893 -0.967830 1.050202 19 6 0 -5.326659 -1.172893 0.207525 20 6 0 -4.912496 -0.525466 -2.092698 21 6 0 -3.106843 2.716241 1.381598 22 6 0 2.410201 -1.309027 2.355065 23 6 0 -5.760105 -0.965396 -1.091232 24 6 0 3.970485 -0.569736 0.491157 25 6 0 -2.641228 3.843589 -0.328832 26 6 0 5.148132 -0.631190 1.255534 27 6 0 4.055532 -0.114632 -0.834768 28 6 0 6.367586 -0.247863 0.720722 29 6 0 5.271235 0.270670 -1.380850 30 6 0 6.438478 0.207797 -0.605669 31 6 0 7.693233 0.604103 -1.161479 32 1 0 -1.516998 -2.010858 1.000522 33 1 0 -0.386282 1.050916 1.128083 34 1 0 -1.851269 0.444245 1.920675 35 1 0 -0.169972 -2.119482 -1.743928 36 1 0 -1.800500 -2.711001 -1.374383 37 1 0 -0.391648 -3.479491 -0.631238 38 1 0 -1.090143 1.248884 -1.375263 39 1 0 -2.898386 0.049297 -2.541188 40 1 0 -5.995785 -1.516973 0.984701 41 1 0 -5.285428 -0.376735 -3.097698 42 1 0 -3.520962 2.338265 2.303444 43 1 0 3.087092 -1.348199 3.193343 44 1 0 -2.648326 4.623333 -1.074982 45 1 0 5.119397 -0.987659 2.277477 46 1 0 3.155447 -0.065503 -1.432375 47 1 0 7.266666 -0.302020 1.321660 48 1 0 5.321598 0.621063 -2.404255 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433368 0.000000 3 F 8.759996 4.692005 0.000000 4 O 4.662196 4.301220 6.321495 0.000000 5 N 5.107251 3.675490 6.277946 2.954772 0.000000 6 N 2.568486 5.363660 8.772950 3.196254 4.845302 7 N 5.978282 4.822445 6.668819 2.819421 1.361053 8 N 7.177695 5.066366 6.562902 4.823959 2.193235 9 N 9.365064 12.904539 15.917132 9.656246 11.148656 10 C 3.884873 2.916209 5.697889 1.418193 2.504134 11 C 2.845022 3.120402 6.391754 2.408999 3.874094 12 C 3.697932 2.995756 6.428034 2.420643 1.459457 13 C 5.032835 2.384575 4.154098 2.432390 2.965387 14 C 3.932039 4.123634 6.406447 2.840505 5.073565 15 C 1.763106 4.166768 7.868163 3.064611 4.335159 16 C 5.233992 1.365396 3.599875 3.752898 3.536059 17 C 6.280123 3.627894 3.624374 2.757386 3.713005 18 C 2.549223 6.284879 10.030852 4.476403 5.699040 19 C 6.532829 2.338366 2.353805 4.884864 4.584654 20 C 7.417947 4.120311 2.364702 4.147746 4.722806 21 C 5.979826 3.892113 6.217874 4.233010 1.345810 22 C 1.722318 6.019486 10.183883 5.207168 5.908070 23 C 7.495545 3.593329 1.356056 5.004133 5.062555 24 C 3.993970 7.673405 11.209155 5.284538 6.660279 25 C 7.111277 5.473342 6.793274 4.067742 2.101355 26 C 4.714217 8.753670 12.505661 6.654844 7.792541 27 C 4.998336 8.124421 11.185109 5.016267 6.745996 28 C 6.090556 10.037209 13.627635 7.586532 8.816628 29 C 6.315376 9.492203 12.422070 6.193014 7.903722 30 C 6.786906 10.377020 13.597217 7.394233 8.873005 31 C 8.210899 11.770465 14.868218 8.621622 10.111990 32 H 2.763748 2.365355 6.089311 3.317572 4.150307 33 H 3.303057 3.915233 7.480936 2.611996 2.075379 34 H 3.429650 2.340793 6.386347 3.368211 2.062788 35 H 4.417183 4.985253 6.962702 2.561505 5.242634 36 H 4.791299 3.933328 5.473577 3.128796 5.233077 37 H 3.822905 4.623835 7.088057 3.868195 5.978446 38 H 5.248896 4.653653 6.457211 0.974510 2.467904 39 H 6.507368 4.509207 4.501257 2.339977 3.900513 40 H 6.925120 2.568988 2.614337 5.856476 5.285380 41 H 8.373421 5.202313 2.605928 4.761947 5.512117 42 H 5.882601 3.510319 6.219285 4.901771 2.135051 43 H 2.451977 6.820320 11.134228 6.249987 6.727817 44 H 8.046139 6.479046 7.318001 4.669806 3.141492 45 H 4.440526 8.712945 12.721739 7.142670 8.034224 46 H 4.940173 7.525621 10.281783 4.094129 6.095135 47 H 6.783154 10.883818 14.610197 8.621906 9.719755 48 H 7.138366 9.978558 12.560086 6.346210 8.208270 6 7 8 9 10 6 N 0.000000 7 N 5.142096 0.000000 8 N 6.994888 2.254640 0.000000 9 N 7.630617 10.766879 12.726219 0.000000 10 C 3.273098 3.028827 4.544634 10.459412 0.000000 11 C 2.507987 4.506724 5.993669 10.083378 1.572684 12 C 3.608174 2.450553 3.621630 10.482028 1.553845 13 C 4.718991 3.508786 4.499768 11.920785 1.543897 14 C 3.047357 5.453985 7.100601 10.144434 2.574752 15 C 1.296879 4.932983 6.525522 8.888605 2.580823 16 C 5.558358 4.399470 4.795788 13.002366 2.587722 17 C 5.559376 3.805357 4.839788 12.348649 2.560228 18 C 1.382814 6.043841 7.782571 6.869616 4.488501 19 C 6.888924 5.336476 5.378497 14.308092 3.880353 20 C 6.891290 4.843802 5.414741 13.707371 3.857736 21 C 6.086723 2.206102 1.325581 12.320359 3.636397 22 C 2.316067 6.519518 7.959657 7.772039 4.852169 23 C 7.437334 5.493197 5.642204 14.601761 4.341834 24 C 2.465595 6.765928 8.634260 5.395634 5.608285 25 C 6.446354 1.324036 1.357829 11.789855 4.185951 26 C 3.753554 7.949442 9.702035 4.829526 6.896637 27 C 2.854679 6.578141 8.630903 4.831439 5.683563 28 C 4.893487 8.814796 10.633227 3.506993 8.004149 29 C 4.241055 7.596350 9.662519 3.507486 6.982159 30 C 5.096275 8.663136 10.621516 2.585194 8.048716 31 C 6.491633 9.797061 11.760756 1.156771 9.369203 32 H 3.327401 5.028009 6.163442 10.955431 2.150150 33 H 2.979629 2.740866 4.156913 9.500155 2.164571 34 H 4.081278 3.318275 3.925200 11.146098 2.198232 35 H 2.841769 5.363326 7.246696 9.387757 2.859500 36 H 4.088887 5.599820 7.082286 11.123628 2.792261 37 H 3.257832 6.449617 8.051209 10.158239 3.518082 38 H 3.833413 1.972476 4.102835 9.807761 1.956534 39 H 5.351707 3.645334 5.055797 11.677858 2.727249 40 H 7.611344 6.167214 5.932603 15.130978 4.740670 41 H 7.634430 5.415460 6.001846 14.133616 4.724006 42 H 6.434130 3.235068 2.150986 12.919223 4.035618 43 H 3.358325 7.372784 8.690539 7.737210 5.867403 44 H 7.153739 2.103901 2.153008 11.956756 5.026098 45 H 4.110598 8.355897 9.949958 5.627663 7.180026 46 H 2.485413 5.837607 7.979462 5.644448 4.911796 47 H 5.854957 9.761820 11.501465 3.491486 8.978326 48 H 4.869469 7.733119 9.864196 3.492591 7.310218 11 12 13 14 15 11 C 0.000000 12 C 2.563275 0.000000 13 C 2.542034 2.550201 0.000000 14 C 1.539116 3.931159 3.095899 0.000000 15 C 1.512208 2.927764 3.900056 2.501464 0.000000 16 C 3.176795 3.131907 1.395576 3.842938 4.511009 17 C 3.586911 3.661606 1.399085 3.653635 4.950710 18 C 3.694092 4.486686 5.961461 4.305168 2.230532 19 C 4.454913 4.437216 2.456060 4.858973 5.846597 20 C 4.760767 4.832618 2.446461 4.704031 6.200558 21 C 4.949103 2.545145 3.691549 6.183806 5.465177 22 C 3.929948 4.615275 6.230217 4.777657 2.449611 23 C 5.082979 5.115562 2.798054 5.193533 6.547988 24 C 4.964627 5.615006 7.112439 5.363188 3.597228 25 C 5.704777 3.500276 4.340129 6.657262 6.190538 26 C 6.191914 6.757912 8.405356 6.631121 4.742506 27 C 5.259237 5.870828 7.148237 5.429583 4.144408 28 C 7.389013 7.890687 9.520948 7.713654 5.993469 29 C 6.624322 7.143386 8.427538 6.704548 5.531196 30 C 7.582653 8.066637 9.538462 7.752828 6.331188 31 C 8.958461 9.390045 10.843282 9.061132 7.741974 32 H 1.091406 2.841212 2.642350 2.147315 2.104248 33 H 2.801702 1.090288 3.482777 4.162462 2.588007 34 H 2.788677 1.087678 2.844895 4.266610 3.145121 35 H 2.177548 4.217313 3.571135 1.089079 2.773579 36 H 2.179364 4.271222 2.727382 1.091418 3.454574 37 H 2.166378 4.722103 4.033187 1.091965 2.718665 38 H 3.239587 2.426522 2.775863 3.807214 3.777231 39 H 3.783331 3.896044 2.134846 3.673822 4.991415 40 H 5.162626 5.120395 3.429928 5.631261 6.480515 41 H 5.640817 5.736003 3.428644 5.406653 7.056889 42 H 5.136463 2.883991 3.979624 6.454664 5.648204 43 H 4.960929 5.490065 7.226333 5.814461 3.507007 44 H 6.556924 4.483284 5.148047 7.382401 7.029720 45 H 6.371477 6.931831 8.660676 6.926754 4.868791 46 H 4.620316 5.274586 6.316008 4.688486 3.747592 47 H 8.322362 8.790795 10.498428 8.680394 6.885188 48 H 7.089296 7.571969 8.683557 7.039636 6.160971 16 17 18 19 20 16 C 0.000000 17 C 2.368519 0.000000 18 C 6.682290 6.885951 0.000000 19 C 1.385041 2.784722 8.039468 0.000000 20 C 2.755433 1.392996 8.216172 2.425225 0.000000 21 C 3.850280 4.378102 6.856141 4.629406 5.083285 22 C 6.683518 7.343967 1.372757 8.030534 8.603398 23 C 2.362409 2.383664 8.693859 1.384810 1.383804 24 C 7.969527 7.885795 1.474100 9.321005 9.251249 25 C 5.015461 4.472825 7.295000 5.715270 5.230538 26 C 9.177350 9.243024 2.513364 10.541016 10.603682 27 C 8.192270 7.693271 2.492420 9.499042 9.065136 28 C 10.383610 10.253583 3.785425 11.741994 11.628957 29 C 9.521182 8.875972 3.772493 10.813056 10.239577 30 C 10.545996 10.096743 4.284438 11.873755 11.471423 31 C 11.896471 11.323392 5.712850 13.211718 12.690449 32 H 2.755082 3.860735 4.311259 3.980521 4.827401 33 H 4.160142 4.514260 3.660214 5.495460 5.774515 34 H 2.921008 4.140073 4.812113 4.198613 5.139904 35 H 4.578489 3.870896 4.144345 5.594249 5.015383 36 H 3.380262 3.033474 5.372702 4.159568 3.870020 37 H 4.553357 4.653671 4.299330 5.511647 5.594658 38 H 4.066846 2.950162 4.990442 5.130136 4.274741 39 H 3.350421 1.081278 6.700286 3.865965 2.141994 40 H 2.152999 3.866385 8.679315 1.081722 3.409836 41 H 3.837608 2.164032 8.987657 3.400010 1.082231 42 H 3.765749 4.845940 7.125872 4.470084 5.428018 43 H 7.594876 8.378581 2.217012 8.929561 9.623540 44 H 5.909886 5.044378 8.001152 6.512644 5.715973 45 H 9.287750 9.619523 2.743406 10.650779 10.952211 46 H 7.445854 6.746238 2.686455 8.709862 8.107977 47 H 11.306742 11.277557 4.656620 12.672472 12.650682 48 H 9.868608 8.968808 4.637955 11.109683 10.302829 21 22 23 24 25 21 C 0.000000 22 C 6.898420 0.000000 23 C 5.168089 8.874061 0.000000 24 C 7.853604 2.540706 9.866351 0.000000 25 C 2.100781 7.698682 5.782299 7.991531 0.000000 26 C 8.908748 3.027325 11.162824 1.405312 9.121842 27 C 8.014096 3.782688 9.855775 1.404432 7.795517 28 C 9.949244 4.411126 12.283278 2.429485 9.949888 29 C 9.154459 4.963670 11.104153 2.429536 8.745260 30 C 10.067506 5.224339 12.264485 2.810441 9.784513 31 C 11.294689 6.628467 13.544762 4.238863 10.862259 32 H 5.001829 4.213105 4.844830 5.696380 6.107833 33 H 3.199848 3.859422 6.153767 4.691865 3.873811 34 H 2.651233 4.628476 5.132024 6.079844 4.152091 35 H 6.463617 4.910792 5.745217 4.953857 6.608164 36 H 6.225506 5.796924 4.336564 6.431914 6.690490 37 H 7.057683 4.634575 5.945805 5.362336 7.666783 38 H 3.717593 5.719325 5.176124 5.692175 3.198965 39 H 4.748083 7.348431 3.364731 7.533903 4.399693 40 H 5.140390 8.519492 2.160851 10.023341 6.458641 41 H 5.863176 9.477579 2.144236 9.929202 5.698206 42 H 1.078962 6.963052 5.239443 8.237877 3.157342 43 H 7.626724 1.078158 9.837531 2.947575 8.495531 44 H 3.143569 8.517442 6.396665 8.557418 1.079255 45 H 9.066007 2.729292 11.389129 2.164625 9.505846 46 H 7.407619 4.055421 8.967344 2.149072 7.078153 47 H 10.803850 5.066285 13.264949 3.409724 10.866304 48 H 9.474232 5.903610 11.271426 3.409828 8.837345 26 27 28 29 30 26 C 0.000000 27 C 2.414533 0.000000 28 C 1.385652 2.789784 0.000000 29 C 2.789091 1.387299 2.426410 0.000000 30 C 2.415154 2.415550 1.404267 1.402610 0.000000 31 C 3.720946 3.722390 2.454764 2.454664 1.428423 32 H 6.811202 6.165797 8.084126 7.546947 8.413791 33 H 5.785798 4.994096 6.889665 6.237870 7.091833 34 H 7.112706 6.541798 8.334775 7.852405 8.669385 35 H 6.284426 4.764544 7.233057 5.954107 7.098132 36 H 7.715281 6.428486 8.784881 7.674623 8.774455 37 H 6.508601 5.580422 7.613045 6.833292 7.761918 38 H 7.026511 5.350634 7.889938 6.436153 7.639128 39 H 8.923262 7.162103 9.827848 8.254581 9.536687 40 H 11.182345 10.310480 12.431140 11.650633 12.653656 41 H 11.308163 9.614733 12.263346 10.714935 12.000078 42 H 9.223284 8.559693 10.342941 9.754573 10.592086 43 H 2.918405 4.322643 4.252791 5.321133 5.299567 44 H 9.686386 8.212657 10.403834 9.042051 10.113715 45 H 1.082711 3.402948 2.128088 3.871667 3.388455 46 H 3.393472 1.081527 3.871294 2.142949 3.396532 47 H 2.144974 3.872554 1.082776 3.407825 2.158797 48 H 3.871988 2.146500 3.408021 1.082899 2.157110 31 32 33 34 35 31 C 0.000000 32 H 9.815326 0.000000 33 H 8.409536 3.266382 0.000000 34 H 10.031090 2.643095 1.772693 0.000000 35 H 8.341892 3.059131 4.283300 4.777947 0.000000 36 H 10.058142 2.492137 4.734382 4.562408 1.773437 37 H 9.073159 2.466969 4.860024 4.902903 1.771114 38 H 8.809605 4.056166 2.607941 3.477064 3.511200 39 H 10.695504 4.323908 4.558230 4.600072 3.575398 40 H 14.017641 4.505963 6.170992 4.679683 6.461310 41 H 13.158899 5.802312 6.625485 6.136084 5.571154 42 H 11.864703 4.962695 3.586776 2.553761 6.890708 43 H 6.632684 5.142492 4.699508 5.405548 5.964896 44 H 11.095474 7.042735 4.767862 5.203272 7.214935 45 H 4.580913 6.835151 5.982423 7.125155 6.740189 46 H 4.594917 5.615615 4.510673 6.047313 3.921008 47 H 2.677498 8.954106 7.774028 9.168014 8.246489 48 H 2.677580 8.079970 6.726223 8.377728 6.172841 36 37 38 39 40 36 H 0.000000 37 H 1.768532 0.000000 38 H 4.023096 4.837252 0.000000 39 H 3.191557 4.731173 2.463358 0.000000 40 H 4.958971 6.153786 6.106121 4.947623 0.000000 41 H 4.534681 6.297587 4.817659 2.487806 4.297759 42 H 6.479312 7.228502 4.541863 5.394203 4.767252 43 H 6.827145 5.592089 6.713144 8.406176 9.349077 44 H 7.389243 8.422902 3.728942 4.809792 7.290482 45 H 8.011926 6.711294 7.543410 9.411676 11.202620 46 H 5.618134 4.987887 4.444762 6.155610 9.575701 47 H 9.761421 8.518210 8.917116 10.879949 13.322247 48 H 7.930169 7.252539 6.524064 8.240983 12.005806 41 42 43 44 45 41 H 0.000000 42 H 6.297372 0.000000 43 H 10.517606 7.618944 0.000000 44 H 6.003863 4.170946 9.315193 0.000000 45 H 11.727153 9.258414 2.258110 10.151834 0.000000 46 H 8.609212 8.019281 4.800755 7.469719 4.297729 47 H 13.307568 11.149346 4.697502 11.327403 2.448357 48 H 10.676398 10.163763 6.340672 9.016919 4.954543 46 47 48 46 H 0.000000 47 H 4.954066 0.000000 48 H 2.471465 4.303233 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): 0.2703866 0.0616826 0.0586849 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 3073.7355953677 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 : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.02D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 5.98D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-115195.chk" B after Tr= 0.000007 -0.000037 -0.000120 Rot= 1.000000 -0.000030 -0.000002 0.000011 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42729228. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2424. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2539 973. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2424. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3178 593. Error on total polarization charges = 0.01880 SCF Done: E(RB3LYP) = -1795.82154712 A.U. after 10 cycles NFock= 10 Conv=0.54D-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 0.000020062 -0.000011506 0.000070836 2 9 0.000011444 0.000000064 0.000017899 3 9 0.000084093 0.000012905 0.000014730 4 8 -0.000032934 -0.000028965 0.000017131 5 7 0.000054445 -0.000048599 -0.000058017 6 7 -0.000024198 0.000002319 -0.000016821 7 7 -0.000021019 -0.000011491 0.000039999 8 7 -0.000026374 0.000016526 0.000034954 9 7 0.000049824 0.000028482 0.000008472 10 6 0.000023354 0.000050438 -0.000076084 11 6 0.000003854 -0.000031355 0.000028935 12 6 -0.000010621 -0.000003500 0.000032097 13 6 0.000008383 -0.000012198 0.000091550 14 6 -0.000002455 0.000014397 0.000001974 15 6 0.000012990 0.000016284 -0.000074796 16 6 -0.000002673 0.000012624 -0.000055824 17 6 -0.000027390 -0.000004063 -0.000028419 18 6 0.000012918 0.000000602 0.000017013 19 6 0.000046290 0.000003799 0.000011974 20 6 0.000071210 0.000022306 -0.000001349 21 6 -0.000032574 0.000056984 -0.000012812 22 6 -0.000008553 -0.000009028 -0.000028227 23 6 -0.000151288 -0.000026642 -0.000013177 24 6 -0.000016580 0.000005567 0.000009395 25 6 0.000002717 -0.000010532 0.000004367 26 6 -0.000010647 -0.000009429 0.000022244 27 6 0.000014057 -0.000010594 -0.000008270 28 6 0.000035468 0.000006383 0.000004331 29 6 -0.000013927 0.000012218 -0.000028767 30 6 0.000017677 0.000010316 0.000035655 31 6 -0.000075880 -0.000043793 -0.000033389 32 1 -0.000008973 0.000018014 -0.000013922 33 1 -0.000002817 -0.000008973 0.000000084 34 1 -0.000001329 -0.000004147 0.000005530 35 1 0.000003210 0.000000665 -0.000009587 36 1 0.000005026 0.000000281 0.000003646 37 1 0.000001540 0.000003293 0.000003781 38 1 0.000007018 -0.000011539 0.000006440 39 1 -0.000005950 -0.000002049 -0.000004980 40 1 -0.000002920 -0.000001062 0.000001458 41 1 -0.000005375 0.000000738 -0.000003623 42 1 0.000009975 -0.000005264 -0.000008106 43 1 -0.000011401 -0.000007292 0.000000566 44 1 0.000001220 -0.000004180 0.000006576 45 1 0.000006994 0.000009368 -0.000017217 46 1 -0.000001301 0.000001750 0.000000241 47 1 -0.000006214 0.000000073 -0.000004394 48 1 -0.000000378 -0.000000196 0.000005902 ------------------------------------------------------------------- Cartesian Forces: Max 0.000151288 RMS 0.000028730 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000086195 RMS 0.000014020 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= -2.55D-07 DEPred=-3.51D-07 R= 7.27D-01 Trust test= 7.27D-01 RLast= 7.25D-03 DXMaxT set to 3.53D-01 ITU= 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00179 0.00254 0.00342 0.00635 0.00756 Eigenvalues --- 0.00884 0.01060 0.01201 0.01480 0.01490 Eigenvalues --- 0.01625 0.01641 0.01736 0.01761 0.01936 Eigenvalues --- 0.02042 0.02051 0.02112 0.02118 0.02137 Eigenvalues --- 0.02143 0.02154 0.02156 0.02162 0.02186 Eigenvalues --- 0.02195 0.02227 0.02239 0.02280 0.02284 Eigenvalues --- 0.02291 0.02354 0.02418 0.02470 0.02508 Eigenvalues --- 0.02902 0.03307 0.03737 0.04741 0.04901 Eigenvalues --- 0.05173 0.05455 0.05496 0.05635 0.05793 Eigenvalues --- 0.06157 0.06913 0.07805 0.09424 0.12841 Eigenvalues --- 0.14828 0.15952 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16002 0.16014 Eigenvalues --- 0.16020 0.16029 0.16072 0.16103 0.17208 Eigenvalues --- 0.17338 0.18837 0.19353 0.21843 0.22157 Eigenvalues --- 0.22531 0.22945 0.23224 0.23654 0.24068 Eigenvalues --- 0.24085 0.24453 0.24706 0.24944 0.24992 Eigenvalues --- 0.25004 0.25036 0.25076 0.25367 0.25624 Eigenvalues --- 0.26078 0.26967 0.27821 0.28529 0.29190 Eigenvalues --- 0.30790 0.31156 0.32144 0.32470 0.34570 Eigenvalues --- 0.34679 0.34735 0.34817 0.35008 0.35195 Eigenvalues --- 0.35297 0.35622 0.35633 0.35668 0.35731 Eigenvalues --- 0.35786 0.35794 0.35849 0.36094 0.36219 Eigenvalues --- 0.36324 0.37995 0.41032 0.41424 0.41934 Eigenvalues --- 0.42615 0.42825 0.43643 0.45083 0.45425 Eigenvalues --- 0.46192 0.46486 0.46990 0.47131 0.47407 Eigenvalues --- 0.47632 0.48103 0.48313 0.48703 0.50521 Eigenvalues --- 0.51814 0.52614 0.53391 0.54107 0.59173 Eigenvalues --- 0.61204 0.65390 1.30843 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-3.74513914D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.89150 0.19674 0.13235 -0.13060 -0.07585 RFO-DIIS coefs: -0.02636 0.01886 -0.00368 -0.00295 Iteration 1 RMS(Cart)= 0.00104849 RMS(Int)= 0.00000034 Iteration 2 RMS(Cart)= 0.00000056 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33179 0.00006 -0.00016 0.00029 0.00012 3.33191 R2 3.25471 -0.00002 0.00000 0.00002 0.00002 3.25473 R3 2.58022 0.00002 -0.00005 0.00008 0.00003 2.58025 R4 2.56257 -0.00009 0.00014 -0.00030 -0.00016 2.56242 R5 2.68000 -0.00004 0.00012 -0.00019 -0.00007 2.67993 R6 1.84156 -0.00001 0.00003 -0.00004 -0.00001 1.84155 R7 2.57202 -0.00005 0.00009 -0.00015 -0.00006 2.57196 R8 2.75797 0.00000 0.00007 -0.00009 -0.00002 2.75795 R9 2.54321 0.00005 -0.00011 0.00021 0.00009 2.54330 R10 2.45075 -0.00001 0.00005 -0.00009 -0.00004 2.45071 R11 2.61314 0.00002 -0.00001 0.00001 0.00000 2.61314 R12 2.50206 0.00001 -0.00001 0.00004 0.00002 2.50209 R13 2.50498 -0.00002 0.00010 -0.00016 -0.00006 2.50492 R14 2.56593 0.00001 -0.00001 -0.00001 -0.00002 2.56591 R15 2.18598 0.00005 -0.00001 0.00002 0.00001 2.18599 R16 2.97194 -0.00000 0.00003 0.00005 0.00007 2.97201 R17 2.93634 0.00001 0.00000 0.00002 0.00002 2.93636 R18 2.91754 -0.00003 -0.00002 0.00001 -0.00001 2.91753 R19 2.90851 -0.00001 0.00001 -0.00002 -0.00001 2.90850 R20 2.85766 -0.00001 0.00005 -0.00006 -0.00000 2.85766 R21 2.06246 -0.00001 0.00000 -0.00002 -0.00002 2.06244 R22 2.06035 -0.00000 -0.00000 0.00000 -0.00000 2.06034 R23 2.05541 0.00001 0.00000 -0.00000 -0.00000 2.05541 R24 2.63726 -0.00005 0.00005 -0.00009 -0.00003 2.63722 R25 2.64389 0.00003 -0.00005 0.00007 0.00002 2.64391 R26 2.05806 0.00001 -0.00002 0.00002 0.00000 2.05806 R27 2.06248 -0.00001 0.00001 -0.00003 -0.00002 2.06246 R28 2.06352 -0.00000 0.00000 -0.00001 -0.00001 2.06351 R29 2.61735 -0.00001 0.00001 -0.00005 -0.00004 2.61731 R30 2.63238 -0.00003 0.00005 -0.00009 -0.00004 2.63234 R31 2.04332 -0.00000 0.00000 -0.00000 0.00000 2.04332 R32 2.59413 -0.00001 0.00001 -0.00002 -0.00001 2.59412 R33 2.78564 -0.00000 0.00001 0.00002 0.00003 2.78567 R34 2.61691 0.00002 -0.00002 0.00008 0.00006 2.61697 R35 2.04416 0.00000 -0.00000 0.00001 0.00001 2.04417 R36 2.61501 0.00004 -0.00005 0.00009 0.00004 2.61505 R37 2.04512 0.00001 -0.00001 0.00003 0.00002 2.04514 R38 2.03894 -0.00001 0.00002 -0.00003 -0.00001 2.03893 R39 2.03742 -0.00001 0.00001 -0.00001 -0.00001 2.03742 R40 2.65566 0.00002 -0.00000 0.00001 0.00001 2.65567 R41 2.65399 0.00001 -0.00000 0.00004 0.00004 2.65403 R42 2.03950 -0.00001 0.00002 -0.00003 -0.00001 2.03949 R43 2.61850 0.00002 -0.00002 0.00002 0.00000 2.61850 R44 2.04603 -0.00002 0.00002 -0.00004 -0.00002 2.04601 R45 2.62161 -0.00001 0.00001 -0.00004 -0.00003 2.62159 R46 2.04379 0.00000 -0.00001 -0.00001 -0.00001 2.04378 R47 2.65368 0.00000 0.00001 0.00001 0.00002 2.65370 R48 2.04615 -0.00001 0.00000 -0.00001 -0.00000 2.04615 R49 2.65055 0.00001 -0.00001 0.00002 0.00001 2.65056 R50 2.04638 -0.00001 0.00001 -0.00000 0.00000 2.04639 R51 2.69933 -0.00002 0.00001 -0.00003 -0.00002 2.69930 A1 1.55856 -0.00002 0.00007 -0.00012 -0.00005 1.55851 A2 1.88988 -0.00000 -0.00005 -0.00001 -0.00006 1.88982 A3 2.10499 0.00003 0.00010 -0.00001 0.00009 2.10508 A4 1.90545 -0.00003 -0.00001 -0.00005 -0.00006 1.90539 A5 2.27275 -0.00000 -0.00009 0.00006 -0.00004 2.27271 A6 1.96610 -0.00001 0.00001 -0.00000 0.00001 1.96611 A7 1.79752 0.00001 0.00015 -0.00014 0.00001 1.79753 A8 1.79844 -0.00004 0.00020 -0.00025 -0.00005 1.79839 A9 1.87090 -0.00001 0.00004 -0.00005 -0.00001 1.87089 A10 1.90215 0.00003 -0.00007 0.00018 0.00010 1.90226 A11 1.92568 -0.00000 -0.00006 0.00011 0.00005 1.92573 A12 1.92226 -0.00001 0.00015 -0.00019 -0.00004 1.92222 A13 1.90764 0.00001 -0.00001 -0.00009 -0.00010 1.90754 A14 1.93420 -0.00002 -0.00004 0.00003 -0.00001 1.93419 A15 1.94890 0.00000 0.00001 -0.00002 -0.00000 1.94890 A16 1.98184 0.00001 0.00010 -0.00011 -0.00000 1.98184 A17 1.85381 -0.00001 0.00003 -0.00012 -0.00009 1.85372 A18 1.92206 -0.00001 0.00007 -0.00013 -0.00005 1.92200 A19 1.88895 0.00001 -0.00013 0.00021 0.00007 1.88902 A20 1.86270 0.00001 -0.00011 0.00020 0.00009 1.86279 A21 1.96124 0.00001 0.00002 -0.00003 -0.00001 1.96123 A22 1.88662 0.00001 0.00000 0.00010 0.00010 1.88672 A23 1.87205 -0.00001 -0.00006 0.00000 -0.00006 1.87200 A24 1.89589 -0.00001 0.00006 -0.00013 -0.00007 1.89582 A25 1.94474 -0.00000 -0.00003 0.00004 0.00001 1.94475 A26 1.90174 0.00000 -0.00000 0.00003 0.00002 1.90177 A27 2.15176 0.00001 -0.00010 0.00012 0.00002 2.15179 A28 2.10880 -0.00001 0.00006 -0.00008 -0.00002 2.10878 A29 2.02257 0.00000 0.00004 -0.00004 -0.00000 2.02257 A30 1.93264 0.00001 0.00001 -0.00001 -0.00001 1.93263 A31 1.93272 -0.00000 -0.00001 0.00002 0.00000 1.93272 A32 1.91426 -0.00001 0.00002 -0.00008 -0.00005 1.91421 A33 1.89966 -0.00000 -0.00001 0.00004 0.00003 1.89969 A34 1.89531 0.00000 -0.00000 0.00003 0.00003 1.89533 A35 1.88829 0.00000 -0.00000 0.00000 -0.00000 1.88829 A36 1.97694 0.00001 -0.00003 0.00003 0.00001 1.97694 A37 2.10148 -0.00001 0.00002 0.00005 0.00006 2.10154 A38 2.20412 -0.00000 0.00001 -0.00008 -0.00007 2.20405 A39 2.08495 -0.00001 0.00000 -0.00002 -0.00002 2.08493 A40 2.03262 0.00000 0.00003 -0.00002 0.00001 2.03263 A41 2.16561 0.00001 -0.00003 0.00004 0.00000 2.16562 A42 2.13590 0.00000 -0.00001 0.00001 0.00000 2.13590 A43 2.06344 0.00001 0.00004 -0.00006 -0.00002 2.06342 A44 2.08382 -0.00001 -0.00003 0.00005 0.00002 2.08383 A45 1.99642 0.00000 0.00000 -0.00000 -0.00000 1.99641 A46 2.08187 -0.00001 0.00004 -0.00004 -0.00001 2.08186 A47 2.20490 0.00000 -0.00004 0.00005 0.00001 2.20491 A48 2.04303 0.00001 -0.00004 0.00008 0.00004 2.04307 A49 2.11327 -0.00000 0.00001 0.00001 0.00002 2.11329 A50 2.12688 -0.00001 0.00002 -0.00008 -0.00006 2.12682 A51 2.06436 0.00001 -0.00005 0.00008 0.00003 2.06439 A52 2.11902 0.00000 -0.00001 0.00004 0.00003 2.11904 A53 2.09981 -0.00001 0.00006 -0.00012 -0.00006 2.09975 A54 1.92631 0.00003 -0.00011 0.00017 0.00006 1.92637 A55 2.14731 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-0.00040 -0.00011 1.05432 D62 -1.02837 -0.00001 0.00029 -0.00037 -0.00008 -1.02845 D63 1.92062 -0.00000 -0.00031 0.00026 -0.00004 1.92058 D64 -1.26225 -0.00000 -0.00040 0.00018 -0.00022 -1.26247 D65 -2.16241 -0.00000 -0.00015 0.00006 -0.00010 -2.16251 D66 0.93790 -0.00000 -0.00025 -0.00003 -0.00027 0.93763 D67 -0.11589 0.00000 -0.00033 0.00035 0.00001 -0.11587 D68 2.98442 0.00000 -0.00043 0.00027 -0.00017 2.98426 D69 0.00801 0.00000 -0.00003 0.00007 0.00004 0.00805 D70 -3.13446 0.00000 -0.00009 0.00017 0.00008 -3.13438 D71 3.13913 0.00000 0.00010 -0.00015 -0.00005 3.13909 D72 -0.00334 0.00000 0.00003 -0.00004 -0.00001 -0.00334 D73 3.13444 0.00000 0.00005 -0.00010 -0.00005 3.13439 D74 0.00217 0.00000 0.00007 -0.00013 -0.00007 0.00210 D75 0.00304 0.00000 -0.00007 0.00011 0.00003 0.00307 D76 -3.12924 0.00000 -0.00005 0.00007 0.00002 -3.12922 D77 -3.14084 -0.00000 -0.00004 0.00006 0.00002 -3.14082 D78 0.00134 -0.00000 -0.00005 0.00008 0.00003 0.00137 D79 0.00161 -0.00000 0.00002 -0.00004 -0.00002 0.00159 D80 -3.13940 -0.00000 0.00002 -0.00002 -0.00001 -3.13941 D81 -0.00111 -0.00000 0.00006 -0.00009 -0.00003 -0.00114 D82 -3.14049 0.00000 0.00001 -0.00001 0.00000 -3.14049 D83 3.13106 -0.00000 0.00004 -0.00005 -0.00002 3.13105 D84 -0.00832 -0.00000 -0.00001 0.00003 0.00002 -0.00830 D85 0.00237 -0.00000 -0.00012 0.00020 0.00008 0.00245 D86 -3.13554 -0.00000 -0.00014 0.00003 -0.00011 -3.13565 D87 3.14100 -0.00000 0.00005 0.00003 0.00008 3.14108 D88 0.00310 -0.00000 0.00003 -0.00014 -0.00011 0.00299 D89 -3.03147 -0.00001 -0.00040 -0.00071 -0.00111 -3.03259 D90 0.11132 -0.00001 -0.00035 -0.00082 -0.00117 0.11015 D91 0.11321 -0.00001 -0.00058 -0.00054 -0.00112 0.11209 D92 -3.02718 -0.00001 -0.00053 -0.00065 -0.00118 -3.02836 D93 -3.14141 -0.00000 0.00006 -0.00010 -0.00005 -3.14145 D94 0.00058 0.00000 -0.00004 0.00006 0.00003 0.00060 D95 -0.00040 -0.00000 0.00006 -0.00012 -0.00006 -0.00046 D96 3.14158 -0.00000 -0.00003 0.00005 0.00001 -3.14159 D97 3.14119 0.00000 -0.00010 0.00017 0.00007 3.14126 D98 -0.00080 0.00000 -0.00000 -0.00000 -0.00000 -0.00081 D99 -0.00259 0.00000 -0.00005 0.00009 0.00004 -0.00255 D100 3.13860 -0.00000 0.00005 -0.00008 -0.00003 3.13857 D101 -3.13594 -0.00000 0.00000 -0.00009 -0.00009 -3.13603 D102 0.01296 -0.00000 -0.00003 -0.00012 -0.00015 0.01281 D103 0.00447 0.00000 -0.00005 0.00002 -0.00003 0.00444 D104 -3.12982 -0.00000 -0.00008 -0.00001 -0.00009 -3.12991 D105 3.13689 0.00000 0.00000 0.00007 0.00007 3.13695 D106 -0.00344 0.00000 -0.00001 0.00007 0.00007 -0.00337 D107 -0.00354 -0.00000 0.00005 -0.00004 0.00001 -0.00353 D108 3.13932 -0.00000 0.00004 -0.00003 0.00001 3.13932 D109 -0.00241 -0.00000 0.00002 0.00000 0.00002 -0.00239 D110 -3.14021 0.00000 -0.00001 0.00000 -0.00001 -3.14021 D111 3.13200 0.00000 0.00005 0.00004 0.00008 3.13208 D112 -0.00580 0.00000 0.00002 0.00003 0.00005 -0.00574 D113 0.00058 0.00000 -0.00002 0.00003 0.00001 0.00059 D114 -3.13991 -0.00000 -0.00001 0.00001 -0.00000 -3.13991 D115 3.14090 0.00000 -0.00001 0.00003 0.00001 3.14091 D116 0.00041 -0.00000 -0.00000 0.00000 -0.00000 0.00041 D117 -0.00065 0.00000 0.00001 -0.00001 0.00000 -0.00064 D118 3.14156 0.00000 -0.00001 0.00002 0.00001 3.14157 D119 3.13716 0.00000 0.00004 -0.00001 0.00003 3.13719 D120 -0.00381 0.00000 0.00001 0.00002 0.00003 -0.00378 D121 0.00155 -0.00000 -0.00001 -0.00001 -0.00002 0.00153 D122 -3.14066 -0.00000 0.00001 -0.00004 -0.00002 -3.14068 D123 -3.14114 -0.00000 -0.00002 0.00002 -0.00000 -3.14115 D124 -0.00017 -0.00000 0.00000 -0.00001 -0.00001 -0.00018 Item Value Threshold Converged? Maximum Force 0.000086 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.005940 0.001800 NO RMS Displacement 0.001048 0.001200 YES Predicted change in Energy=-1.539085D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746016 -1.703066 2.557374 2 9 0 -3.577344 -1.128220 1.757926 3 9 0 -7.062244 -1.205583 -1.382821 4 8 0 -0.921049 0.291667 -1.312601 5 7 0 -2.136312 2.081987 0.699917 6 7 0 1.560474 -1.014341 0.220779 7 7 0 -1.825071 2.805460 -0.410082 8 7 0 -3.450318 3.836935 0.763876 9 7 0 8.710007 0.923877 -1.611232 10 6 0 -1.587419 -0.203790 -0.162975 11 6 0 -0.888283 -1.555741 0.233126 12 6 0 -1.444959 0.829546 0.988714 13 6 0 -3.074677 -0.471995 -0.478772 14 6 0 -0.807945 -2.524712 -0.959979 15 6 0 0.481652 -1.370602 0.846130 16 6 0 -3.991414 -0.919118 0.473727 17 6 0 -3.578141 -0.285682 -1.770780 18 6 0 2.665989 -0.967755 1.050145 19 6 0 -5.326596 -1.172691 0.206762 20 6 0 -4.911765 -0.525847 -2.093500 21 6 0 -3.107239 2.716145 1.382912 22 6 0 2.410344 -1.308721 2.355071 23 6 0 -5.759707 -0.965588 -1.092203 24 6 0 3.970584 -0.569830 0.490949 25 6 0 -2.642329 3.843896 -0.327355 26 6 0 5.148083 -0.629968 1.255670 27 6 0 4.055759 -0.116293 -0.835528 28 6 0 6.367531 -0.246904 0.720654 29 6 0 5.271441 0.268745 -1.381805 30 6 0 6.438533 0.207169 -0.606286 31 6 0 7.693268 0.603187 -1.162313 32 1 0 -1.517050 -2.010473 1.000603 33 1 0 -0.386661 1.051258 1.128617 34 1 0 -1.851573 0.444050 1.920969 35 1 0 -0.169824 -2.119064 -1.743781 36 1 0 -1.800377 -2.710612 -1.374338 37 1 0 -0.391576 -3.479110 -0.631127 38 1 0 -1.090367 1.249316 -1.375061 39 1 0 -2.897562 0.048945 -2.541494 40 1 0 -5.995954 -1.516632 0.983805 41 1 0 -5.284409 -0.377452 -3.098665 42 1 0 -3.520926 2.337931 2.304845 43 1 0 3.087290 -1.347888 3.193301 44 1 0 -2.649727 4.623808 -1.073318 45 1 0 5.119252 -0.985128 2.278055 46 1 0 3.155767 -0.068199 -1.433348 47 1 0 7.266506 -0.300019 1.321839 48 1 0 5.321925 0.617920 -2.405623 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434073 0.000000 3 F 8.760225 4.691993 0.000000 4 O 4.662056 4.301176 6.321468 0.000000 5 N 5.107307 3.674423 6.277796 2.955053 0.000000 6 N 2.568532 5.364044 8.772649 3.196071 4.845932 7 N 5.978552 4.821260 6.668033 2.819743 1.361022 8 N 7.177567 5.065277 6.563635 4.824715 2.193295 9 N 9.365002 12.905089 15.916993 9.656403 11.150125 10 C 3.884976 2.916202 5.697835 1.418156 2.504126 11 C 2.845129 3.120711 6.391533 2.408996 3.874085 12 C 3.697998 2.995263 6.428050 2.420712 1.459446 13 C 5.033032 2.384559 4.154052 2.432398 2.965242 14 C 3.932132 4.123926 6.405869 2.840621 5.073608 15 C 1.763172 4.167202 7.868025 3.064446 4.335377 16 C 5.234443 1.365409 3.599837 3.752880 3.535421 17 C 6.280145 3.627897 3.624321 2.757426 3.713364 18 C 2.549258 6.285373 10.030673 4.476109 5.699621 19 C 6.533245 2.338369 2.353790 4.884839 4.584108 20 C 7.418015 4.120317 2.364670 4.147764 4.723041 21 C 5.979662 3.891115 6.218625 4.233592 1.345859 22 C 1.722331 6.020098 10.183929 5.206846 5.908343 23 C 7.495846 3.593382 1.355972 5.004185 5.062450 24 C 3.994017 7.673868 11.208857 5.284226 6.661079 25 C 7.111352 5.472164 6.793151 4.068396 2.101348 26 C 4.714252 8.754062 12.505401 6.654307 7.792688 27 C 4.998402 8.124916 11.184635 5.016238 6.747723 28 C 6.090598 10.037589 13.627271 7.586012 8.817001 29 C 6.315429 9.492651 12.421490 6.192919 7.905455 30 C 6.786936 10.377407 13.596686 7.393881 8.874068 31 C 8.210919 11.770822 14.867596 8.621258 10.113130 32 H 2.763964 2.365739 6.089149 3.317525 4.149955 33 H 3.303120 3.914922 7.480913 2.611914 2.075444 34 H 3.429663 2.340278 6.386502 3.368244 2.062737 35 H 4.417210 4.985471 6.962054 2.561617 5.242859 36 H 4.791410 3.933529 5.472881 3.129011 5.233010 37 H 3.822954 4.624216 7.087438 3.868269 5.978426 38 H 5.249087 4.653315 6.456772 0.974506 2.468376 39 H 6.507200 4.509194 4.501216 2.340020 3.901219 40 H 6.925679 2.569008 2.614315 5.856457 5.284647 41 H 8.373413 5.202326 2.605882 4.762001 5.512584 42 H 5.882195 3.509488 6.220635 4.902292 2.135054 43 H 2.451963 6.820990 11.134369 6.249646 6.728077 44 H 8.046262 6.477827 7.317643 4.670442 3.141466 45 H 4.440569 8.713311 12.721614 7.142006 8.033737 46 H 4.940197 7.526131 10.281242 4.094449 6.097558 47 H 6.783206 10.884171 14.609870 8.621278 9.719760 48 H 7.138435 9.979035 12.559416 6.346327 8.210552 6 7 8 9 10 6 N 0.000000 7 N 5.143032 0.000000 8 N 6.995561 2.254672 0.000000 9 N 7.630778 10.768983 12.727944 0.000000 10 C 3.273147 3.028717 4.544987 10.459735 0.000000 11 C 2.507923 4.506812 5.993886 10.083518 1.572723 12 C 3.608638 2.450582 3.621658 10.482936 1.553855 13 C 4.718913 3.508267 4.500239 11.920977 1.543891 14 C 3.047100 5.454142 7.101012 10.144373 2.574776 15 C 1.296859 4.933410 6.525764 8.888706 2.580852 16 C 5.558464 4.398482 4.795520 13.002684 2.587717 17 C 5.559013 3.805248 4.841156 12.348566 2.560219 18 C 1.382816 6.044752 7.783072 6.869597 4.488516 19 C 6.888905 5.335434 5.378397 14.308282 3.880325 20 C 6.890893 4.843468 5.416114 13.707187 3.857711 21 C 6.087251 2.206073 1.325549 12.321706 3.636707 22 C 2.316062 6.520069 7.959713 7.771860 4.852168 23 C 7.437160 5.492490 5.642919 14.601784 4.341865 24 C 2.465605 6.767130 8.635036 5.395596 5.608296 25 C 6.447207 1.324048 1.357821 11.791963 4.186122 26 C 3.753622 7.949954 9.701937 4.829168 6.896460 27 C 2.854596 6.580411 8.632919 4.831739 5.683787 28 C 4.893529 8.815566 10.633426 3.506510 8.003991 29 C 4.240974 7.598661 9.664626 3.507930 6.982320 30 C 5.096232 8.664685 10.622708 2.585185 8.048684 31 C 6.491571 9.798706 11.762093 1.156775 9.369153 32 H 3.327395 5.027734 6.163257 10.955582 2.150108 33 H 2.980303 2.741139 4.156805 9.501177 2.164526 34 H 4.081620 3.318246 3.925114 11.146913 2.198248 35 H 2.841450 5.363724 7.247338 9.387676 2.859510 36 H 4.088649 5.599772 7.082700 11.123570 2.792294 37 H 3.257504 6.449774 8.051487 10.158037 3.518085 38 H 3.833773 1.972956 4.103680 9.808620 1.956460 39 H 5.351151 3.645754 5.057655 11.677609 2.727216 40 H 7.611447 6.166008 5.932058 15.131279 4.740658 41 H 7.633922 5.415388 6.003680 14.133280 4.724000 42 H 6.434414 3.235017 2.150950 12.920176 4.035955 43 H 3.358318 7.373327 8.690501 7.736886 5.867405 44 H 7.154664 2.103885 2.152996 11.959198 5.026225 45 H 4.110734 8.355732 9.948998 5.627111 7.179731 46 H 2.485212 5.840696 7.982369 5.644949 4.912234 47 H 5.855031 9.762189 11.501132 3.490633 8.978080 48 H 4.869371 7.736088 9.867118 3.493390 7.310520 11 12 13 14 15 11 C 0.000000 12 C 2.563278 0.000000 13 C 2.541972 2.550197 0.000000 14 C 1.539110 3.931188 3.095688 0.000000 15 C 1.512207 2.927936 3.900043 2.501411 0.000000 16 C 3.176886 3.131689 1.395558 3.842906 4.511191 17 C 3.586646 3.661831 1.399098 3.653032 4.950474 18 C 3.694062 4.487088 5.961427 4.304989 2.230523 19 C 4.454890 4.437061 2.456028 4.858750 5.846683 20 C 4.760492 4.832792 2.446455 4.703368 6.200321 21 C 4.949220 2.545156 3.692040 6.184050 5.465325 22 C 3.929963 4.615461 6.230268 4.777612 2.449610 23 C 5.082868 5.115640 2.798092 5.193101 6.547956 24 C 4.964582 5.615525 7.112357 5.362937 3.597226 25 C 5.704988 3.500291 4.340134 6.657654 6.190906 26 C 6.191960 6.757932 8.405179 6.631246 4.742557 27 C 5.259047 5.871998 7.148210 5.428774 4.144334 28 C 7.389016 7.890855 9.520744 7.713649 5.993497 29 C 6.624118 7.144500 8.427446 6.703750 5.531115 30 C 7.582526 8.067269 9.538275 7.752401 6.331138 31 C 8.958305 9.390705 10.843056 9.060646 7.741905 32 H 1.091398 2.840958 2.642284 2.147359 2.104306 33 H 2.801780 1.090286 3.482733 4.162604 2.588276 34 H 2.788531 1.087677 2.844974 4.266447 3.145184 35 H 2.177540 4.217440 3.570890 1.089080 2.773491 36 H 2.179354 4.271189 2.727139 1.091409 3.454527 37 H 2.166333 4.722077 4.032987 1.091962 2.718569 38 H 3.239668 2.426804 2.775559 3.807276 3.777421 39 H 3.782954 3.896378 2.134847 3.673065 4.991012 40 H 5.162689 5.120169 3.429907 5.631160 6.480715 41 H 5.640490 5.736279 3.428658 5.405871 7.056573 42 H 5.136488 2.883932 3.980370 6.454815 5.648159 43 H 4.960949 5.490236 7.226419 5.814422 3.507004 44 H 6.557157 4.483288 5.147939 7.382842 7.030133 45 H 6.371641 6.931400 8.660477 6.927254 4.868915 46 H 4.619984 5.276268 6.316066 4.687168 3.747421 47 H 8.322423 8.790706 10.498183 8.680594 6.885252 48 H 7.089039 7.573442 8.683524 7.038560 6.160873 16 17 18 19 20 16 C 0.000000 17 C 2.368512 0.000000 18 C 6.682487 6.885638 0.000000 19 C 1.385020 2.784700 8.039571 0.000000 20 C 2.755424 1.392975 8.215847 2.425221 0.000000 21 C 3.850132 4.379325 6.856530 4.629462 5.084512 22 C 6.683843 7.343788 1.372750 8.030815 8.603253 23 C 2.362447 2.383687 8.693791 1.384842 1.383825 24 C 7.969674 7.885392 1.474114 9.321038 9.250807 25 C 5.014785 4.473548 7.295734 5.714606 5.231087 26 C 9.177443 9.242561 2.513391 10.541047 10.603223 27 C 8.192415 7.692842 2.492430 9.498996 9.064586 28 C 10.383669 10.253055 3.785446 11.741966 11.628404 29 C 9.521266 8.875460 3.772492 10.812940 10.238924 30 C 10.546031 10.096174 4.284426 11.873640 11.470763 31 C 11.896463 11.322764 5.712825 13.211547 12.689708 32 H 2.755201 3.860514 4.311325 3.980540 4.827181 33 H 4.159989 4.514362 3.660770 5.495337 5.774588 34 H 2.920900 4.140357 4.812473 4.198588 5.140179 35 H 4.578402 3.870226 4.144076 5.593974 5.014644 36 H 3.380154 3.032804 5.372531 4.159242 3.869255 37 H 4.553361 4.653062 4.299102 5.511446 5.593961 38 H 4.066473 2.949887 4.990716 5.129710 4.274394 39 H 3.350406 1.081279 6.699750 3.865943 2.141985 40 H 2.152994 3.866367 8.679569 1.081726 3.409827 41 H 3.837607 2.164036 8.987208 3.400005 1.082240 42 H 3.765995 4.847405 7.125991 4.470667 5.429650 43 H 7.595260 8.378446 2.217005 8.929926 9.623455 44 H 5.909104 5.044948 8.001969 6.511807 5.716340 45 H 9.287852 9.619093 2.743459 10.650877 10.951837 46 H 7.446019 6.745864 2.686414 8.709784 8.107424 47 H 11.306784 11.277007 4.656657 12.672458 12.650132 48 H 9.868710 8.968316 4.637963 11.109538 10.302138 21 22 23 24 25 21 C 0.000000 22 C 6.898432 0.000000 23 C 5.168843 8.874186 0.000000 24 C 7.854222 2.540720 9.866182 0.000000 25 C 2.100708 7.698985 5.782229 7.992572 0.000000 26 C 8.908592 3.027310 11.162663 1.405319 9.122058 27 C 8.015779 3.782749 9.855483 1.404454 7.797802 28 C 9.949347 4.411133 12.283031 2.429485 9.950404 29 C 9.156183 4.963720 11.103768 2.429536 8.747647 30 C 10.068447 5.224353 12.264116 2.810414 9.785992 31 C 11.295738 6.628474 13.544316 4.238823 10.863881 32 H 5.001577 4.213249 4.844766 5.696430 6.107647 33 H 3.199697 3.859653 6.153806 4.692560 3.873851 34 H 2.651154 4.628671 5.132231 6.080331 4.152012 35 H 6.464043 4.910653 5.744724 4.953495 6.608815 36 H 6.225753 5.796892 4.336012 6.431658 6.690787 37 H 7.057786 4.634515 5.945352 5.362033 7.667110 38 H 3.718302 5.719478 5.175765 5.692496 3.199706 39 H 4.749619 7.348025 3.364758 7.533261 4.401046 40 H 5.140074 8.519945 2.160850 10.023533 6.457647 41 H 5.864720 9.477327 2.144225 9.928607 5.699169 42 H 1.078955 6.962798 5.240736 8.238204 3.157267 43 H 7.626667 1.078155 9.837736 2.947590 8.495773 44 H 3.143495 8.517809 6.396380 8.558582 1.079249 45 H 9.065090 2.729253 11.389063 2.164638 9.505250 46 H 7.410069 4.055449 8.967015 2.149064 7.081357 47 H 10.803498 5.066296 13.264721 3.409734 10.866319 48 H 9.476621 5.903682 11.270986 3.409839 8.840557 26 27 28 29 30 26 C 0.000000 27 C 2.414569 0.000000 28 C 1.385652 2.789812 0.000000 29 C 2.789118 1.387284 2.426446 0.000000 30 C 2.415148 2.415532 1.404276 1.402615 0.000000 31 C 3.720924 3.722353 2.454750 2.454643 1.428410 32 H 6.811377 6.165670 8.084253 7.546808 8.413758 33 H 5.785849 4.995611 6.889903 6.239284 7.092648 34 H 7.112758 6.542846 8.334977 7.853431 8.670006 35 H 6.284445 4.763566 7.232940 5.953152 7.097580 36 H 7.715382 6.427684 8.784848 7.673801 8.773995 37 H 6.508874 5.579346 7.613146 6.832254 7.761422 38 H 7.026430 5.351504 7.889926 6.436938 7.639465 39 H 8.922544 7.161445 9.827058 8.253835 9.535866 40 H 11.182561 10.310570 12.431300 11.650660 12.653709 41 H 11.307559 9.613986 12.262623 10.714063 11.999213 42 H 9.222847 8.561034 10.342756 9.755954 10.592717 43 H 2.918337 4.322755 4.252779 5.321241 5.299612 44 H 9.686702 8.215148 10.404476 9.044703 10.115399 45 H 1.082701 3.402982 2.128068 3.871684 3.388436 46 H 3.393483 1.081521 3.871316 2.142957 3.396530 47 H 2.144985 3.872581 1.082775 3.407854 2.158806 48 H 3.872016 2.146496 3.408052 1.082901 2.157115 31 32 33 34 35 31 C 0.000000 32 H 9.815262 0.000000 33 H 8.410373 3.266245 0.000000 34 H 10.031747 2.642662 1.772707 0.000000 35 H 8.341280 3.059159 4.283530 4.777889 0.000000 36 H 10.057609 2.492150 4.734452 4.562188 1.773449 37 H 9.072596 2.467008 4.860139 4.902649 1.771129 38 H 8.809937 4.056114 2.608225 3.477313 3.511316 39 H 10.694625 4.323594 4.558396 4.600410 3.574517 40 H 14.017641 4.506079 6.170835 4.679577 6.461149 41 H 13.157933 5.802047 6.625637 6.136445 5.570270 42 H 11.865440 4.962376 3.586455 2.553602 6.891013 43 H 6.632729 5.142654 4.699697 5.405760 5.964752 44 H 11.097336 7.042570 4.767925 5.203189 7.215662 45 H 4.580877 6.835475 5.981902 7.124778 6.740570 46 H 4.594903 5.615315 4.512830 6.048743 3.919435 47 H 2.677483 8.954312 7.773947 9.167986 8.246572 48 H 2.677556 8.079752 6.728045 8.379063 6.171581 36 37 38 39 40 36 H 0.000000 37 H 1.768522 0.000000 38 H 4.023077 4.837330 0.000000 39 H 3.190803 4.730395 2.463211 0.000000 40 H 4.958759 6.153729 6.105694 4.947606 0.000000 41 H 4.533809 6.296732 4.817382 2.487829 4.297743 42 H 6.479541 7.228466 4.542511 5.395835 4.767449 43 H 6.827124 5.592036 6.713287 8.405799 9.349635 44 H 7.389569 8.423304 3.729591 4.811064 7.289307 45 H 8.012398 6.712117 7.543035 9.410986 11.202919 46 H 5.616866 4.986132 4.446223 6.155038 9.575729 47 H 9.761593 8.518622 8.916897 10.879127 13.322435 48 H 7.929051 7.251109 6.525198 8.240276 12.005787 41 42 43 44 45 41 H 0.000000 42 H 6.299293 0.000000 43 H 10.517411 7.618604 0.000000 44 H 6.004680 4.170875 9.315501 0.000000 45 H 11.726660 9.257220 2.257906 10.151301 0.000000 46 H 8.608454 8.021332 4.800851 7.473173 4.297737 47 H 13.306853 11.148712 4.697473 11.327513 2.448352 48 H 10.675457 10.165773 6.340815 9.020500 4.954561 46 47 48 46 H 0.000000 47 H 4.954086 0.000000 48 H 2.471501 4.303252 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): 0.2703620 0.0616767 0.0586866 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 3073.7110026423 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 : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-115195.chk" B after Tr= -0.000000 0.000019 -0.000005 Rot= 1.000000 -0.000024 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 3.33D-15 for 610. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 1283 579. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 610. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 3179 594. Error on total polarization charges = 0.01880 SCF Done: E(RB3LYP) = -1795.82154724 A.U. after 9 cycles NFock= 9 Conv=0.60D-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 0.000018946 0.000009691 0.000047128 2 9 0.000005282 -0.000004649 0.000013024 3 9 0.000036585 0.000006957 0.000006008 4 8 -0.000035518 -0.000004925 0.000012425 5 7 0.000015163 -0.000013396 -0.000036555 6 7 -0.000014758 0.000015219 -0.000011006 7 7 -0.000001483 0.000013818 0.000039587 8 7 -0.000014000 0.000017124 0.000027590 9 7 0.000022801 0.000023459 -0.000034249 10 6 0.000011535 0.000014653 -0.000043368 11 6 0.000002578 -0.000009352 0.000021120 12 6 -0.000011570 -0.000015180 0.000011259 13 6 0.000010087 -0.000005248 0.000068633 14 6 -0.000003517 0.000012415 0.000010333 15 6 0.000001482 -0.000004770 -0.000059959 16 6 0.000009550 0.000011169 -0.000044927 17 6 -0.000013548 0.000000846 -0.000015193 18 6 0.000022729 0.000009769 0.000014681 19 6 0.000010423 0.000003171 -0.000006033 20 6 0.000042527 0.000015363 -0.000005968 21 6 -0.000007052 0.000011279 0.000010333 22 6 -0.000011709 -0.000022026 -0.000023873 23 6 -0.000074466 -0.000020881 0.000011927 24 6 -0.000023050 0.000001313 -0.000000296 25 6 0.000003551 -0.000021973 -0.000036185 26 6 -0.000011918 -0.000003396 0.000010448 27 6 0.000004906 -0.000015495 0.000014852 28 6 0.000036688 0.000008346 -0.000005589 29 6 -0.000007963 0.000008309 -0.000020668 30 6 -0.000006455 0.000009769 -0.000012710 31 6 -0.000019161 -0.000034941 0.000055129 32 1 -0.000006686 0.000008330 -0.000008809 33 1 -0.000001464 0.000000912 0.000002885 34 1 0.000003771 -0.000005982 0.000002919 35 1 0.000002427 -0.000001326 -0.000009006 36 1 0.000001905 -0.000000888 0.000000175 37 1 0.000004104 -0.000000031 -0.000000560 38 1 0.000009685 -0.000011711 0.000007735 39 1 -0.000007667 -0.000001522 -0.000006500 40 1 0.000000665 -0.000000941 0.000002082 41 1 -0.000000249 0.000001518 -0.000000966 42 1 0.000006991 -0.000006109 -0.000001672 43 1 -0.000009385 -0.000007704 0.000001394 44 1 0.000000572 -0.000000161 0.000004160 45 1 0.000006103 0.000007153 -0.000011187 46 1 -0.000002738 0.000003274 -0.000003041 47 1 -0.000006364 -0.000000170 -0.000004421 48 1 -0.000000334 -0.000001080 0.000006911 ------------------------------------------------------------------- Cartesian Forces: Max 0.000074466 RMS 0.000018639 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000049938 RMS 0.000009255 Search for a local minimum. Step number 10 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 DE= -1.21D-07 DEPred=-1.54D-07 R= 7.84D-01 Trust test= 7.84D-01 RLast= 3.83D-03 DXMaxT set to 3.53D-01 ITU= 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00144 0.00253 0.00352 0.00630 0.00762 Eigenvalues --- 0.00885 0.00993 0.01208 0.01487 0.01544 Eigenvalues --- 0.01620 0.01640 0.01755 0.01903 0.02038 Eigenvalues --- 0.02047 0.02103 0.02117 0.02126 0.02141 Eigenvalues --- 0.02148 0.02156 0.02158 0.02167 0.02188 Eigenvalues --- 0.02194 0.02227 0.02239 0.02280 0.02284 Eigenvalues --- 0.02291 0.02355 0.02470 0.02478 0.02765 Eigenvalues --- 0.02923 0.03711 0.04725 0.04748 0.05026 Eigenvalues --- 0.05422 0.05495 0.05609 0.05647 0.05847 Eigenvalues --- 0.06890 0.07132 0.07882 0.09432 0.12934 Eigenvalues --- 0.14882 0.15928 0.15985 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16003 Eigenvalues --- 0.16016 0.16021 0.16101 0.16107 0.17097 Eigenvalues --- 0.17400 0.18756 0.19340 0.21318 0.22050 Eigenvalues --- 0.22460 0.22945 0.23015 0.23652 0.23991 Eigenvalues --- 0.24097 0.24452 0.24733 0.24946 0.24995 Eigenvalues --- 0.24996 0.25029 0.25322 0.25338 0.26021 Eigenvalues --- 0.26357 0.26933 0.27447 0.28509 0.29557 Eigenvalues --- 0.30735 0.31117 0.32417 0.32715 0.34573 Eigenvalues --- 0.34681 0.34703 0.34828 0.35019 0.35212 Eigenvalues --- 0.35341 0.35620 0.35633 0.35684 0.35710 Eigenvalues --- 0.35790 0.35799 0.35900 0.36092 0.36240 Eigenvalues --- 0.36317 0.38116 0.41025 0.41218 0.41464 Eigenvalues --- 0.42252 0.42707 0.43587 0.45109 0.45461 Eigenvalues --- 0.45717 0.46458 0.46975 0.47207 0.47435 Eigenvalues --- 0.47563 0.48106 0.48620 0.49057 0.50261 Eigenvalues --- 0.51673 0.52032 0.53221 0.54197 0.59457 Eigenvalues --- 0.61544 0.65385 1.30562 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-2.44629457D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.24833 0.16810 -0.20225 -0.32096 0.02375 RFO-DIIS coefs: 0.05899 0.02258 -0.00732 0.00081 0.00797 Iteration 1 RMS(Cart)= 0.00106989 RMS(Int)= 0.00000047 Iteration 2 RMS(Cart)= 0.00000077 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33191 0.00004 0.00008 0.00006 0.00015 3.33206 R2 3.25473 -0.00002 0.00007 -0.00009 -0.00002 3.25472 R3 2.58025 0.00001 0.00002 0.00001 0.00003 2.58028 R4 2.56242 -0.00004 -0.00016 0.00001 -0.00015 2.56227 R5 2.67993 -0.00003 -0.00005 -0.00003 -0.00008 2.67985 R6 1.84155 -0.00001 0.00001 -0.00002 -0.00002 1.84153 R7 2.57196 -0.00002 -0.00006 0.00000 -0.00006 2.57190 R8 2.75795 0.00000 -0.00006 0.00005 -0.00000 2.75795 R9 2.54330 0.00001 0.00011 -0.00004 0.00007 2.54338 R10 2.45071 -0.00000 -0.00005 0.00003 -0.00002 2.45069 R11 2.61314 0.00002 -0.00000 0.00003 0.00003 2.61317 R12 2.50209 -0.00001 0.00002 -0.00002 0.00001 2.50210 R13 2.50492 0.00001 -0.00011 0.00008 -0.00002 2.50490 R14 2.56591 0.00002 -0.00003 0.00004 0.00001 2.56592 R15 2.18599 0.00004 -0.00001 0.00003 0.00002 2.18601 R16 2.97201 -0.00001 0.00013 -0.00007 0.00005 2.97207 R17 2.93636 -0.00000 0.00002 -0.00002 0.00000 2.93636 R18 2.91753 -0.00002 0.00016 -0.00021 -0.00005 2.91748 R19 2.90850 -0.00001 0.00004 -0.00007 -0.00002 2.90848 R20 2.85766 -0.00001 0.00000 -0.00001 -0.00001 2.85765 R21 2.06244 -0.00001 -0.00003 0.00000 -0.00002 2.06242 R22 2.06034 -0.00000 0.00001 -0.00001 -0.00000 2.06034 R23 2.05541 0.00000 -0.00003 0.00003 0.00000 2.05541 R24 2.63722 -0.00003 0.00004 -0.00009 -0.00006 2.63717 R25 2.64391 0.00002 0.00003 0.00001 0.00004 2.64395 R26 2.05806 0.00001 -0.00000 0.00001 0.00001 2.05807 R27 2.06246 -0.00000 -0.00003 0.00001 -0.00002 2.06244 R28 2.06351 0.00000 -0.00002 0.00001 -0.00000 2.06351 R29 2.61731 0.00000 -0.00005 0.00002 -0.00003 2.61728 R30 2.63234 -0.00002 -0.00003 -0.00002 -0.00005 2.63229 R31 2.04332 -0.00000 -0.00001 0.00001 -0.00000 2.04332 R32 2.59412 -0.00000 -0.00002 0.00000 -0.00002 2.59411 R33 2.78567 -0.00001 0.00006 -0.00005 0.00001 2.78568 R34 2.61697 -0.00000 0.00007 -0.00002 0.00005 2.61702 R35 2.04417 0.00000 0.00001 -0.00000 0.00001 2.04417 R36 2.61505 0.00003 0.00001 0.00005 0.00005 2.61510 R37 2.04514 0.00000 0.00002 -0.00000 0.00001 2.04515 R38 2.03893 -0.00000 -0.00001 -0.00000 -0.00002 2.03891 R39 2.03742 -0.00000 0.00000 -0.00001 -0.00001 2.03741 R40 2.65567 0.00001 0.00000 0.00002 0.00003 2.65569 R41 2.65403 -0.00001 0.00009 -0.00006 0.00003 2.65406 R42 2.03949 -0.00000 -0.00002 0.00001 -0.00001 2.03948 R43 2.61850 0.00002 -0.00003 0.00005 0.00002 2.61852 R44 2.04601 -0.00001 -0.00000 -0.00003 -0.00003 2.04598 R45 2.62159 0.00000 -0.00005 0.00003 -0.00002 2.62157 R46 2.04378 0.00000 -0.00003 0.00002 -0.00001 2.04377 R47 2.65370 -0.00001 0.00004 -0.00003 0.00001 2.65371 R48 2.04615 -0.00001 0.00001 -0.00002 -0.00001 2.04614 R49 2.65056 0.00001 0.00001 0.00001 0.00002 2.65058 R50 2.04639 -0.00001 0.00002 -0.00003 -0.00001 2.04638 R51 2.69930 -0.00001 -0.00003 -0.00001 -0.00004 2.69927 A1 1.55851 -0.00001 -0.00003 -0.00001 -0.00004 1.55847 A2 1.88982 -0.00000 -0.00006 -0.00001 -0.00007 1.88975 A3 2.10508 0.00001 0.00003 0.00008 0.00011 2.10520 A4 1.90539 -0.00000 0.00004 -0.00009 -0.00006 1.90533 A5 2.27271 -0.00000 -0.00007 0.00001 -0.00006 2.27265 A6 1.96611 -0.00001 0.00004 -0.00004 -0.00001 1.96611 A7 1.79753 0.00001 -0.00011 0.00016 0.00005 1.79758 A8 1.79839 -0.00001 -0.00005 0.00003 -0.00002 1.79837 A9 1.87089 0.00000 -0.00011 0.00013 0.00002 1.87092 A10 1.90226 0.00001 -0.00009 0.00020 0.00011 1.90237 A11 1.92573 -0.00001 0.00016 -0.00014 0.00002 1.92574 A12 1.92222 -0.00001 -0.00008 0.00002 -0.00006 1.92216 A13 1.90754 0.00001 0.00002 -0.00007 -0.00005 1.90749 A14 1.93419 -0.00000 0.00010 -0.00013 -0.00003 1.93416 A15 1.94890 0.00001 0.00005 -0.00002 0.00003 1.94893 A16 1.98184 -0.00000 -0.00009 0.00009 -0.00000 1.98184 A17 1.85372 -0.00001 -0.00005 -0.00007 -0.00012 1.85360 A18 1.92200 -0.00001 -0.00006 0.00001 -0.00005 1.92196 A19 1.88902 0.00000 0.00013 -0.00008 0.00006 1.88908 A20 1.86279 0.00001 0.00003 0.00005 0.00008 1.86287 A21 1.96123 -0.00001 -0.00003 -0.00001 -0.00004 1.96120 A22 1.88672 0.00000 0.00012 -0.00004 0.00008 1.88680 A23 1.87200 0.00001 -0.00010 0.00008 -0.00002 1.87198 A24 1.89582 0.00000 -0.00007 0.00002 -0.00005 1.89577 A25 1.94475 0.00000 0.00005 -0.00003 0.00002 1.94477 A26 1.90177 -0.00000 0.00005 -0.00004 0.00001 1.90178 A27 2.15179 0.00002 0.00006 -0.00001 0.00005 2.15184 A28 2.10878 -0.00001 -0.00002 -0.00001 -0.00004 2.10874 A29 2.02257 -0.00000 -0.00004 0.00002 -0.00001 2.02256 A30 1.93263 0.00001 -0.00002 0.00005 0.00003 1.93266 A31 1.93272 0.00000 0.00003 -0.00002 0.00001 1.93273 A32 1.91421 -0.00000 -0.00005 -0.00001 -0.00006 1.91415 A33 1.89969 -0.00000 0.00003 -0.00001 0.00002 1.89971 A34 1.89533 -0.00000 0.00003 -0.00002 0.00001 1.89534 A35 1.88829 0.00000 -0.00002 0.00001 -0.00001 1.88829 A36 1.97694 0.00000 -0.00001 0.00001 0.00000 1.97695 A37 2.10154 -0.00002 0.00012 -0.00010 0.00002 2.10156 A38 2.20405 0.00002 -0.00012 0.00010 -0.00002 2.20403 A39 2.08493 -0.00000 0.00004 -0.00005 -0.00002 2.08492 A40 2.03263 -0.00000 -0.00004 0.00005 0.00000 2.03264 A41 2.16562 0.00001 0.00001 0.00001 0.00001 2.16563 A42 2.13590 0.00000 0.00002 -0.00002 0.00001 2.13590 A43 2.06342 0.00001 -0.00006 0.00009 0.00003 2.06344 A44 2.08383 -0.00001 0.00004 -0.00007 -0.00003 2.08380 A45 1.99641 0.00000 -0.00001 0.00001 -0.00000 1.99641 A46 2.08186 -0.00001 0.00004 -0.00005 -0.00001 2.08186 A47 2.20491 0.00001 -0.00003 0.00004 0.00001 2.20492 A48 2.04307 0.00001 0.00004 0.00001 0.00004 2.04312 A49 2.11329 -0.00000 0.00004 -0.00003 0.00001 2.11329 A50 2.12682 -0.00000 -0.00007 0.00002 -0.00005 2.12677 A51 2.06439 0.00000 0.00003 0.00001 0.00004 2.06443 A52 2.11904 -0.00000 0.00004 -0.00004 0.00001 2.11905 A53 2.09975 -0.00000 -0.00007 0.00003 -0.00004 2.09970 A54 1.92637 0.00001 0.00001 0.00003 0.00004 1.92641 A55 2.14725 -0.00001 -0.00000 -0.00007 -0.00008 2.14718 A56 2.20955 0.00001 -0.00000 0.00004 0.00004 2.20958 A57 1.92675 0.00001 0.00001 0.00004 0.00005 1.92679 A58 2.10260 -0.00002 0.00001 -0.00009 -0.00008 2.10252 A59 2.25383 0.00000 -0.00003 0.00006 0.00003 2.25386 A60 2.06575 0.00001 0.00003 0.00002 0.00005 2.06580 A61 2.08262 0.00001 0.00003 0.00000 0.00003 2.08265 A62 2.13481 -0.00002 -0.00006 -0.00002 -0.00009 2.13473 A63 2.12182 0.00002 -0.00006 0.00010 0.00003 2.12185 A64 2.09339 -0.00001 0.00002 -0.00005 -0.00003 2.09335 A65 2.06798 -0.00001 0.00004 -0.00004 -0.00000 2.06798 A66 1.99708 -0.00000 0.00012 -0.00013 -0.00001 1.99707 A67 2.12681 -0.00000 -0.00009 0.00008 -0.00002 2.12680 A68 2.15929 0.00000 -0.00002 0.00005 0.00003 2.15932 A69 2.11233 0.00000 -0.00002 0.00002 0.00001 2.11233 A70 2.10084 0.00000 0.00002 0.00002 0.00004 2.10088 A71 2.06999 -0.00001 -0.00000 -0.00004 -0.00005 2.06995 A72 2.11144 0.00001 -0.00003 0.00004 0.00001 2.11145 A73 2.07826 -0.00000 -0.00003 0.00000 -0.00003 2.07823 A74 2.09349 -0.00001 0.00006 -0.00004 0.00002 2.09350 A75 2.09293 -0.00001 -0.00002 -0.00001 -0.00003 2.09290 A76 2.09754 0.00000 0.00001 -0.00000 0.00001 2.09756 A77 2.09270 0.00000 0.00001 0.00001 0.00002 2.09272 A78 2.09353 -0.00000 -0.00002 -0.00001 -0.00002 2.09351 A79 2.09744 0.00000 0.00001 0.00001 0.00001 2.09746 A80 2.09221 0.00000 0.00001 -0.00000 0.00001 2.09222 A81 2.08815 0.00000 0.00005 -0.00001 0.00004 2.08819 A82 2.09658 -0.00001 -0.00004 -0.00000 -0.00004 2.09653 A83 2.09846 0.00001 -0.00001 0.00001 -0.00000 2.09846 A84 3.14032 0.00005 0.00002 0.00088 0.00090 3.14122 A85 3.14125 -0.00001 0.00021 -0.00085 -0.00064 3.14061 D1 0.00911 -0.00001 0.00005 -0.00020 -0.00015 0.00897 D2 3.11433 -0.00000 -0.00001 -0.00013 -0.00013 3.11419 D3 -0.00616 0.00001 -0.00010 0.00031 0.00020 -0.00596 D4 3.13228 0.00000 0.00010 0.00009 0.00019 3.13247 D5 -2.77068 0.00001 -0.00080 0.00020 -0.00060 -2.77128 D6 -0.69057 0.00000 -0.00101 0.00041 -0.00060 -0.69117 D7 1.43700 0.00000 -0.00085 0.00028 -0.00056 1.43644 D8 3.14089 -0.00001 0.00049 -0.00012 0.00037 3.14127 D9 -0.00281 -0.00001 -0.00008 -0.00001 -0.00009 -0.00290 D10 -1.00921 0.00000 0.00050 0.00000 0.00051 -1.00870 D11 1.08268 -0.00000 0.00047 0.00000 0.00047 1.08316 D12 3.13095 0.00000 0.00054 -0.00002 0.00052 3.13147 D13 2.13499 0.00000 0.00121 -0.00013 0.00108 2.13608 D14 -2.05630 0.00000 0.00118 -0.00013 0.00105 -2.05525 D15 -0.00803 0.00000 0.00124 -0.00015 0.00109 -0.00694 D16 -0.00075 0.00000 0.00013 -0.00012 0.00001 -0.00074 D17 -3.13729 0.00000 0.00001 0.00001 0.00002 -3.13726 D18 3.13847 0.00000 -0.00052 0.00001 -0.00051 3.13796 D19 0.00193 0.00000 -0.00063 0.00013 -0.00050 0.00143 D20 -0.00938 0.00001 0.00001 0.00003 0.00005 -0.00934 D21 -3.11206 0.00000 0.00007 -0.00004 0.00003 -3.11203 D22 0.00457 0.00000 -0.00010 0.00022 0.00012 0.00469 D23 -3.13430 -0.00000 -0.00005 0.00004 -0.00001 -3.13430 D24 0.00556 0.00001 0.00001 0.00013 0.00015 0.00570 D25 -3.13929 0.00000 0.00011 -0.00010 0.00001 -3.13927 D26 0.00387 0.00000 -0.00011 0.00018 0.00007 0.00394 D27 3.14018 0.00000 0.00001 0.00005 0.00006 3.14024 D28 -0.00603 -0.00001 0.00006 -0.00020 -0.00014 -0.00616 D29 3.13889 0.00000 -0.00004 0.00003 -0.00000 3.13888 D30 -0.91398 0.00001 0.00002 0.00008 0.00010 -0.91387 D31 1.27181 0.00000 -0.00009 0.00015 0.00007 1.27187 D32 -2.96963 0.00000 -0.00013 0.00022 0.00009 -2.96954 D33 -2.98119 -0.00000 0.00024 -0.00025 -0.00001 -2.98119 D34 -0.79540 -0.00000 0.00013 -0.00018 -0.00004 -0.79545 D35 1.24635 -0.00000 0.00009 -0.00011 -0.00002 1.24633 D36 1.17323 0.00000 0.00016 -0.00005 0.00011 1.17334 D37 -2.92418 0.00000 0.00005 0.00002 0.00007 -2.92410 D38 -0.88242 0.00000 0.00001 0.00009 0.00010 -0.88233 D39 1.14460 -0.00000 0.00053 -0.00028 0.00025 1.14485 D40 -0.94200 -0.00000 0.00045 -0.00024 0.00021 -0.94178 D41 -3.03709 -0.00000 0.00041 -0.00019 0.00022 -3.03688 D42 -3.09074 -0.00000 0.00030 0.00001 0.00031 -3.09043 D43 1.10585 0.00000 0.00022 0.00005 0.00027 1.10612 D44 -0.98925 0.00000 0.00018 0.00009 0.00028 -0.98897 D45 -0.97784 -0.00000 0.00033 -0.00015 0.00018 -0.97766 D46 -3.06444 0.00000 0.00025 -0.00011 0.00014 -3.06429 D47 1.12365 0.00000 0.00021 -0.00007 0.00015 1.12380 D48 -3.10018 -0.00000 0.00045 -0.00020 0.00025 -3.09993 D49 0.05247 -0.00000 0.00039 -0.00006 0.00032 0.05279 D50 1.12997 -0.00001 0.00047 -0.00023 0.00024 1.13020 D51 -2.00057 -0.00000 0.00041 -0.00010 0.00031 -2.00026 D52 -0.99158 0.00000 0.00050 -0.00013 0.00037 -0.99121 D53 2.16106 0.00001 0.00044 0.00001 0.00045 2.16151 D54 1.12898 0.00000 0.00009 -0.00029 -0.00020 1.12878 D55 -0.98001 -0.00000 0.00005 -0.00030 -0.00025 -0.98026 D56 -3.06278 -0.00000 0.00008 -0.00029 -0.00021 -3.06299 D57 -1.08960 0.00000 0.00022 -0.00040 -0.00018 -1.08979 D58 3.08459 0.00000 0.00017 -0.00041 -0.00024 3.08436 D59 1.00183 0.00000 0.00021 -0.00040 -0.00019 1.00163 D60 -3.11988 -0.00000 0.00014 -0.00043 -0.00029 -3.12017 D61 1.05432 -0.00000 0.00009 -0.00044 -0.00034 1.05398 D62 -1.02845 -0.00000 0.00013 -0.00043 -0.00030 -1.02875 D63 1.92058 -0.00001 -0.00023 0.00004 -0.00019 1.92039 D64 -1.26247 -0.00000 -0.00029 0.00012 -0.00017 -1.26264 D65 -2.16251 -0.00000 -0.00028 0.00009 -0.00018 -2.16269 D66 0.93763 0.00000 -0.00034 0.00018 -0.00017 0.93746 D67 -0.11587 0.00000 -0.00014 0.00004 -0.00009 -0.11597 D68 2.98426 0.00001 -0.00020 0.00012 -0.00008 2.98418 D69 0.00805 -0.00000 0.00000 0.00002 0.00002 0.00807 D70 -3.13438 0.00000 0.00003 0.00003 0.00006 -3.13432 D71 3.13909 -0.00000 0.00006 -0.00011 -0.00005 3.13903 D72 -0.00334 -0.00000 0.00009 -0.00010 -0.00001 -0.00335 D73 3.13439 0.00000 -0.00002 -0.00001 -0.00003 3.13436 D74 0.00210 0.00000 -0.00004 0.00001 -0.00003 0.00207 D75 0.00307 0.00000 -0.00008 0.00012 0.00004 0.00311 D76 -3.12922 0.00000 -0.00009 0.00014 0.00005 -3.12918 D77 -3.14082 0.00000 -0.00002 0.00005 0.00002 -3.14079 D78 0.00137 0.00000 0.00000 0.00003 0.00003 0.00140 D79 0.00159 0.00000 -0.00005 0.00004 -0.00001 0.00157 D80 -3.13941 -0.00000 -0.00002 0.00002 -0.00001 -3.13942 D81 -0.00114 -0.00000 0.00003 -0.00007 -0.00004 -0.00118 D82 -3.14049 -0.00000 0.00003 -0.00003 0.00001 -3.14048 D83 3.13105 -0.00000 0.00004 -0.00009 -0.00005 3.13100 D84 -0.00830 -0.00000 0.00005 -0.00004 0.00000 -0.00830 D85 0.00245 -0.00001 0.00014 -0.00036 -0.00023 0.00222 D86 -3.13565 -0.00000 -0.00009 -0.00012 -0.00021 -3.13586 D87 3.14108 -0.00001 0.00009 -0.00018 -0.00009 3.14099 D88 0.00299 0.00000 -0.00014 0.00007 -0.00007 0.00291 D89 -3.03259 -0.00001 -0.00115 -0.00037 -0.00152 -3.03410 D90 0.11015 -0.00001 -0.00115 -0.00045 -0.00160 0.10855 D91 0.11209 -0.00001 -0.00110 -0.00056 -0.00166 0.11043 D92 -3.02836 -0.00001 -0.00109 -0.00065 -0.00174 -3.03010 D93 -3.14145 -0.00000 -0.00003 -0.00001 -0.00004 -3.14149 D94 0.00060 0.00000 -0.00000 0.00002 0.00001 0.00062 D95 -0.00046 -0.00000 -0.00005 0.00001 -0.00004 -0.00051 D96 -3.14159 0.00000 -0.00003 0.00004 0.00001 -3.14158 D97 3.14126 0.00000 0.00004 0.00003 0.00006 3.14132 D98 -0.00081 0.00000 0.00001 0.00000 0.00001 -0.00079 D99 -0.00255 -0.00000 0.00004 -0.00002 0.00002 -0.00254 D100 3.13857 -0.00000 0.00001 -0.00005 -0.00004 3.13854 D101 -3.13603 -0.00000 -0.00005 -0.00007 -0.00012 -3.13615 D102 0.01281 -0.00000 -0.00012 -0.00010 -0.00022 0.01259 D103 0.00444 -0.00000 -0.00006 0.00002 -0.00004 0.00440 D104 -3.12991 -0.00000 -0.00012 -0.00002 -0.00014 -3.13004 D105 3.13695 0.00000 0.00004 0.00007 0.00010 3.13706 D106 -0.00337 0.00000 0.00002 0.00009 0.00011 -0.00326 D107 -0.00353 0.00000 0.00004 -0.00002 0.00003 -0.00351 D108 3.13932 0.00000 0.00003 0.00001 0.00003 3.13936 D109 -0.00239 -0.00000 0.00005 -0.00003 0.00002 -0.00237 D110 -3.14021 0.00000 -0.00001 0.00000 -0.00001 -3.14022 D111 3.13208 0.00000 0.00011 0.00000 0.00011 3.13219 D112 -0.00574 0.00000 0.00005 0.00003 0.00009 -0.00566 D113 0.00059 0.00000 -0.00002 0.00003 0.00002 0.00061 D114 -3.13991 -0.00000 0.00000 -0.00001 -0.00001 -3.13992 D115 3.14091 -0.00000 0.00000 0.00001 0.00001 3.14092 D116 0.00041 -0.00000 0.00002 -0.00004 -0.00002 0.00039 D117 -0.00064 0.00000 -0.00002 0.00004 0.00002 -0.00062 D118 3.14157 0.00000 -0.00004 0.00007 0.00003 -3.14158 D119 3.13719 0.00000 0.00004 0.00001 0.00005 3.13724 D120 -0.00378 0.00000 0.00002 0.00004 0.00005 -0.00372 D121 0.00153 -0.00000 0.00000 -0.00004 -0.00004 0.00149 D122 -3.14068 -0.00000 0.00003 -0.00007 -0.00004 -3.14073 D123 -3.14115 -0.00000 -0.00001 0.00000 -0.00001 -3.14116 D124 -0.00018 -0.00000 0.00001 -0.00003 -0.00002 -0.00020 Item Value Threshold Converged? Maximum Force 0.000050 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.006713 0.001800 NO RMS Displacement 0.001070 0.001200 YES Predicted change in Energy=-1.074793D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745899 -1.702921 2.557282 2 9 0 -3.577429 -1.127709 1.757767 3 9 0 -7.062015 -1.205661 -1.383301 4 8 0 -0.921040 0.292066 -1.312668 5 7 0 -2.136720 2.081868 0.700341 6 7 0 1.560526 -1.014275 0.220656 7 7 0 -1.826306 2.805454 -0.409779 8 7 0 -3.450398 3.837076 0.765647 9 7 0 8.709745 0.923663 -1.612009 10 6 0 -1.587378 -0.203542 -0.163141 11 6 0 -0.888230 -1.555561 0.232814 12 6 0 -1.445020 0.829540 0.988790 13 6 0 -3.074599 -0.471783 -0.478955 14 6 0 -0.807722 -2.524362 -0.960404 15 6 0 0.481657 -1.370480 0.845934 16 6 0 -3.991406 -0.918778 0.473496 17 6 0 -3.577954 -0.285703 -1.771061 18 6 0 2.666003 -0.967760 1.050101 19 6 0 -5.326537 -1.172437 0.206448 20 6 0 -4.911520 -0.525928 -2.093863 21 6 0 -3.106990 2.716151 1.384228 22 6 0 2.410285 -1.308866 2.354967 23 6 0 -5.759602 -0.965550 -1.092594 24 6 0 3.970660 -0.569909 0.490980 25 6 0 -2.643379 3.843982 -0.326310 26 6 0 5.147869 -0.628399 1.256301 27 6 0 4.056194 -0.118200 -0.836113 28 6 0 6.367382 -0.245548 0.721260 29 6 0 5.271917 0.266624 -1.382424 30 6 0 6.438708 0.206653 -0.606307 31 6 0 7.693498 0.602401 -1.162352 32 1 0 -1.517128 -2.010324 1.000146 33 1 0 -0.386745 1.051404 1.128608 34 1 0 -1.851456 0.443746 1.920999 35 1 0 -0.169692 -2.118523 -1.744188 36 1 0 -1.800117 -2.710445 -1.374742 37 1 0 -0.391151 -3.478692 -0.631617 38 1 0 -1.090861 1.249609 -1.375251 39 1 0 -2.897326 0.048784 -2.541794 40 1 0 -5.995962 -1.516286 0.983480 41 1 0 -5.284075 -0.377721 -3.099098 42 1 0 -3.519930 2.337852 2.306451 43 1 0 3.087188 -1.348289 3.193212 44 1 0 -2.651258 4.623957 -1.072198 45 1 0 5.118789 -0.981997 2.279202 46 1 0 3.156422 -0.071364 -1.434357 47 1 0 7.266121 -0.297368 1.322901 48 1 0 5.322684 0.614368 -2.406710 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434101 0.000000 3 F 8.760079 4.691985 0.000000 4 O 4.662100 4.301133 6.321373 0.000000 5 N 5.107088 3.673578 6.277575 2.955246 0.000000 6 N 2.568594 5.364155 8.772543 3.196213 4.846218 7 N 5.978723 4.820214 6.667042 2.819900 1.360992 8 N 7.177076 5.064536 6.564370 4.825365 2.193347 9 N 9.365083 12.904967 15.916493 9.656114 11.150525 10 C 3.884974 2.916209 5.697779 1.418114 2.504092 11 C 2.845214 3.120950 6.391391 2.409008 3.874041 12 C 3.697790 2.994883 6.428024 2.420773 1.459444 13 C 5.032955 2.384534 4.154023 2.432357 2.965045 14 C 3.932254 4.124363 6.405778 2.840634 5.073625 15 C 1.763250 4.167320 7.867887 3.064504 4.335413 16 C 5.234415 1.365424 3.599811 3.752822 3.534854 17 C 6.280029 3.627892 3.624274 2.757378 3.713540 18 C 2.549286 6.285445 10.030572 4.476239 5.699887 19 C 6.533170 2.338369 2.353782 4.884761 4.583597 20 C 7.417874 4.120315 2.364649 4.147688 4.723102 21 C 5.979046 3.890514 6.219490 4.234125 1.345897 22 C 1.722322 6.020148 10.183799 5.206943 5.908479 23 C 7.495789 3.593429 1.355892 5.004170 5.062277 24 C 3.994047 7.673952 11.208792 5.284399 6.661520 25 C 7.111289 5.471155 6.792678 4.068840 2.101371 26 C 4.714286 8.753948 12.505279 6.654210 7.792296 27 C 4.998453 8.125240 11.184657 5.016800 6.749309 28 C 6.090648 10.037521 13.627168 7.585973 8.816862 29 C 6.315475 9.492939 12.421494 6.193402 7.907017 30 C 6.786962 10.377494 13.596613 7.394061 8.874781 31 C 8.210927 11.770904 14.867518 8.621437 10.113933 32 H 2.764138 2.365976 6.088848 3.317444 4.149677 33 H 3.303073 3.914696 7.480860 2.611876 2.075496 34 H 3.429182 2.339893 6.386617 3.368277 2.062723 35 H 4.417429 4.985787 6.961873 2.561576 5.242920 36 H 4.791463 3.934019 5.472844 3.129170 5.233120 37 H 3.822999 4.624786 7.087463 3.868233 5.978373 38 H 5.249374 4.653006 6.456245 0.974496 2.468716 39 H 6.507083 4.509202 4.501152 2.340010 3.901717 40 H 6.925631 2.569010 2.614309 5.856387 5.283997 41 H 8.373254 5.202332 2.605862 4.761935 5.512818 42 H 5.881161 3.509198 6.222309 4.902805 2.135038 43 H 2.451898 6.821017 11.134232 6.249769 6.728269 44 H 8.046314 6.476739 7.316831 4.670841 3.141474 45 H 4.440634 8.713055 12.721476 7.141730 8.032589 46 H 4.940221 7.526638 10.281328 4.095435 6.100057 47 H 6.783257 10.883987 14.609723 8.621094 9.719145 48 H 7.138488 9.979465 12.559484 6.347038 8.212797 6 7 8 9 10 6 N 0.000000 7 N 5.143774 0.000000 8 N 6.995855 2.254672 0.000000 9 N 7.630570 10.770091 12.728327 0.000000 10 C 3.273208 3.028526 4.545336 10.459472 0.000000 11 C 2.507896 4.506813 5.994092 10.083206 1.572750 12 C 3.608738 2.450634 3.621685 10.482951 1.553856 13 C 4.718913 3.507606 4.500724 11.920648 1.543865 14 C 3.046943 5.454140 7.101470 10.143749 2.574820 15 C 1.296847 4.933754 6.525806 8.888532 2.580869 16 C 5.558506 4.397469 4.795434 13.002428 2.587705 17 C 5.558932 3.804814 4.842362 12.348093 2.560185 18 C 1.382832 6.045596 7.783169 6.869580 4.488568 19 C 6.888893 5.334320 5.378459 14.307957 3.880291 20 C 6.890781 4.842808 5.417331 13.706654 3.857660 21 C 6.087338 2.206035 1.325536 12.321756 3.637056 22 C 2.316066 6.520748 7.959539 7.772019 4.852208 23 C 7.437155 5.491587 5.643642 14.601401 4.341888 24 C 2.465620 6.768253 8.635338 5.395576 5.608377 25 C 6.447841 1.324053 1.357829 11.792994 4.186193 26 C 3.753731 7.950238 9.701103 4.829395 6.896294 27 C 2.854483 6.582805 8.634742 4.831462 5.684196 28 C 4.893610 8.816144 10.632902 3.506831 8.003883 29 C 4.240871 7.601083 9.666494 3.507573 6.982667 30 C 5.096194 8.666190 10.623401 2.585178 8.048771 31 C 6.491510 9.800331 11.762939 1.156788 9.369239 32 H 3.327412 5.027445 6.163166 10.955390 2.150031 33 H 2.980481 2.741471 4.156643 9.501232 2.164492 34 H 4.081497 3.318256 3.925065 11.146813 2.198263 35 H 2.841413 5.363820 7.247859 9.387053 2.859492 36 H 4.088546 5.599731 7.083412 11.122960 2.792454 37 H 3.257109 6.449757 8.051819 10.157175 3.518101 38 H 3.834311 1.973239 4.104369 9.808882 1.956371 39 H 5.351044 3.645793 5.059270 11.677072 2.727200 40 H 7.611466 6.164790 5.931764 15.131019 4.740638 41 H 7.633775 5.414906 6.005259 14.132658 4.723955 42 H 6.434154 3.234953 2.150950 12.919722 4.036375 43 H 3.358326 7.374113 8.690288 7.737252 5.867463 44 H 7.155435 2.103876 2.153017 11.960600 5.026228 45 H 4.110948 8.355223 9.947124 5.627435 7.179395 46 H 2.484962 5.844093 7.985361 5.644558 4.912953 47 H 5.855145 9.762270 11.499911 3.491226 8.977838 48 H 4.869226 7.739293 9.869989 3.492763 7.311056 11 12 13 14 15 11 C 0.000000 12 C 2.563244 0.000000 13 C 2.541928 2.550146 0.000000 14 C 1.539099 3.931179 3.095740 0.000000 15 C 1.512205 2.927897 3.899993 2.501360 0.000000 16 C 3.176967 3.131489 1.395529 3.843151 4.511212 17 C 3.586456 3.661960 1.399118 3.652799 4.950338 18 C 3.694055 4.487155 5.961419 4.304870 2.230523 19 C 4.454890 4.436907 2.455996 4.858902 5.846647 20 C 4.760297 4.832873 2.446454 4.703151 6.200164 21 C 4.949360 2.545155 3.692617 6.184408 5.465226 22 C 3.929961 4.615474 6.230231 4.777519 2.449608 23 C 5.082822 5.115675 2.798142 5.193119 6.547914 24 C 4.964572 5.615680 7.112389 5.362773 3.597228 25 C 5.705105 3.500344 4.339939 6.657891 6.191173 26 C 6.192063 6.757465 8.405036 6.631555 4.742638 27 C 5.258892 5.872975 7.148482 5.427960 4.144249 28 C 7.389088 7.890565 9.520647 7.713826 5.993561 29 C 6.623954 7.145402 8.427683 6.702963 5.531029 30 C 7.582450 8.067558 9.538318 7.752070 6.331099 31 C 8.958200 9.391034 10.843101 9.060253 7.741843 32 H 1.091385 2.840803 2.642076 2.147381 2.104358 33 H 2.801820 1.090284 3.482660 4.162607 2.588348 34 H 2.788369 1.087678 2.845005 4.266326 3.144932 35 H 2.177558 4.217429 3.570862 1.089085 2.773546 36 H 2.179342 4.271285 2.727334 1.091399 3.454476 37 H 2.166278 4.721993 4.033076 1.091960 2.718365 38 H 3.239739 2.427050 2.775203 3.807246 3.777743 39 H 3.782702 3.896639 2.134882 3.672645 4.990846 40 H 5.162748 5.119961 3.429878 5.631406 6.480719 41 H 5.640248 5.736432 3.428670 5.405536 7.056381 42 H 5.136582 2.883832 3.981313 6.455195 5.647790 43 H 4.960934 5.490294 7.226389 5.814292 3.506992 44 H 6.557267 4.483333 5.147593 7.383061 7.030480 45 H 6.371888 6.930398 8.660217 6.928021 4.869103 46 H 4.619688 5.277929 6.316546 4.685752 3.747239 47 H 8.322547 8.790082 10.497981 8.681010 6.885348 48 H 7.088803 7.574796 8.683912 7.037422 6.160751 16 17 18 19 20 16 C 0.000000 17 C 2.368494 0.000000 18 C 6.682512 6.885576 0.000000 19 C 1.385003 2.784669 8.039548 0.000000 20 C 2.755408 1.392949 8.215752 2.425211 0.000000 21 C 3.850238 4.380500 6.856405 4.629759 5.085717 22 C 6.683842 7.343703 1.372742 8.030763 8.603134 23 C 2.362487 2.383715 8.693789 1.384868 1.383853 24 C 7.969724 7.885377 1.474121 9.321044 9.250755 25 C 5.014055 4.473816 7.296362 5.713810 5.231139 26 C 9.177333 9.242421 2.513433 10.540937 10.603085 27 C 8.192671 7.693010 2.492426 9.499157 9.064661 28 C 10.383598 10.252950 3.785490 11.741887 11.628292 29 C 9.521489 8.875602 3.772488 10.813077 10.238978 30 C 10.546082 10.096167 4.284418 11.873645 11.470710 31 C 11.896511 11.322760 5.712798 13.211547 12.689654 32 H 2.755156 3.860170 4.311383 3.980403 4.826823 33 H 4.159852 4.514394 3.660936 5.495216 5.774590 34 H 2.920809 4.140556 4.812302 4.198562 5.140368 35 H 4.578537 3.869910 4.144089 5.594024 5.014336 36 H 3.380503 3.032680 5.372434 4.159480 3.869119 37 H 4.553709 4.652873 4.298737 5.511733 5.593811 38 H 4.066070 2.949488 4.991301 5.129233 4.273917 39 H 3.350396 1.081279 6.699679 3.865912 2.141941 40 H 2.152985 3.866341 8.679571 1.081730 3.409819 41 H 3.837599 2.164024 8.987087 3.400002 1.082247 42 H 3.766650 4.848971 7.125395 4.471685 5.431439 43 H 7.595250 8.378378 2.217008 8.929863 9.623345 44 H 5.908221 5.044991 8.002794 6.510778 5.716108 45 H 9.287638 9.618877 2.743547 10.650700 10.951657 46 H 7.446439 6.746194 2.686367 8.710063 8.107605 47 H 11.306615 11.276822 4.656708 12.672303 12.649959 48 H 9.869062 8.968586 4.637955 11.109778 10.302285 21 22 23 24 25 21 C 0.000000 22 C 6.898074 0.000000 23 C 5.169712 8.874153 0.000000 24 C 7.854248 2.540724 9.866217 0.000000 25 C 2.100686 7.699390 5.781836 7.993491 0.000000 26 C 8.907585 3.027287 11.162612 1.405333 9.121973 27 C 8.017148 3.782816 9.855640 1.404469 7.800196 28 C 9.948614 4.411152 12.283005 2.429510 9.950652 29 C 9.157545 4.963788 11.103903 2.429547 8.750130 30 C 10.068772 5.224379 12.264147 2.810400 9.787383 31 C 11.296175 6.628485 13.544344 4.238790 10.865443 32 H 5.001474 4.213331 4.844554 5.696478 6.107440 33 H 3.199447 3.859819 6.153815 4.692781 3.873974 34 H 2.651096 4.628436 5.132394 6.080254 4.152005 35 H 6.464424 4.910692 5.744651 4.953453 6.609158 36 H 6.226378 5.796779 4.336103 6.431538 6.691100 37 H 7.058008 4.634206 5.945473 5.361589 7.667287 38 H 3.718904 5.719995 5.175323 5.693193 3.200213 39 H 4.751048 7.347940 3.364769 7.533242 4.401861 40 H 5.140066 8.519917 2.160848 10.023559 6.456611 41 H 5.866171 9.477185 2.144231 9.928530 5.699509 42 H 1.078946 6.961922 5.242338 8.237715 3.157246 43 H 7.626266 1.078150 9.837699 2.947620 8.496241 44 H 3.143476 8.518395 6.395686 8.559764 1.079245 45 H 9.063151 2.729208 11.388971 2.164661 9.504211 46 H 7.412489 4.055504 8.967266 2.149058 7.084871 47 H 10.802152 5.066304 13.264635 3.409756 10.865950 48 H 9.478824 5.903767 11.271207 3.409851 8.844017 26 27 28 29 30 26 C 0.000000 27 C 2.414592 0.000000 28 C 1.385661 2.789842 0.000000 29 C 2.789144 1.387273 2.426489 0.000000 30 C 2.415137 2.415515 1.404282 1.402625 0.000000 31 C 3.720884 3.722322 2.454709 2.454635 1.428391 32 H 6.811572 6.165541 8.084412 7.546672 8.413739 33 H 5.785325 4.996779 6.889575 6.240321 7.092978 34 H 7.112093 6.543530 8.334495 7.854070 8.670081 35 H 6.284891 4.762773 7.233243 5.952387 7.097336 36 H 7.715687 6.426993 8.785044 7.673113 8.773722 37 H 6.509158 5.577957 7.613229 6.830918 7.760759 38 H 7.026644 5.352919 7.890262 6.438264 7.640251 39 H 8.922403 7.161611 9.826952 8.253977 9.535857 40 H 11.182474 10.310742 12.431243 11.650809 12.653733 41 H 11.307422 9.614004 12.262506 10.714062 11.999131 42 H 9.221290 8.561866 10.341457 9.756759 10.592481 43 H 2.918266 4.322911 4.252795 5.321412 5.299706 44 H 9.686874 8.217888 10.405020 9.047612 10.117169 45 H 1.082684 3.403005 2.128033 3.871693 3.388398 46 H 3.393493 1.081517 3.871342 2.142954 3.396522 47 H 2.144997 3.872606 1.082769 3.407891 2.158817 48 H 3.872038 2.146492 3.408085 1.082897 2.157126 31 32 33 34 35 31 C 0.000000 32 H 9.815211 0.000000 33 H 8.410733 3.266259 0.000000 34 H 10.031868 2.642387 1.772713 0.000000 35 H 8.340966 3.059192 4.283515 4.777777 0.000000 36 H 10.057276 2.492057 4.734542 4.562179 1.773457 37 H 9.071855 2.467099 4.860059 4.902434 1.771135 38 H 8.810742 4.056030 2.608519 3.477526 3.511264 39 H 10.694621 4.323218 4.558521 4.600692 3.573987 40 H 14.017658 4.506030 6.170689 4.679487 6.461291 41 H 13.157851 5.801645 6.625688 6.136698 5.569837 42 H 11.865301 4.962286 3.585961 2.553432 6.891375 43 H 6.632814 5.142718 4.699928 5.405564 5.964767 44 H 11.099325 7.042339 4.768092 5.203179 7.216008 45 H 4.580801 6.835849 5.980760 7.123578 6.741468 46 H 4.594889 5.615020 4.514801 6.050008 3.917894 47 H 2.677446 8.954544 7.773242 9.167180 8.247118 48 H 2.677561 8.079524 6.729565 8.380123 6.170399 36 37 38 39 40 36 H 0.000000 37 H 1.768509 0.000000 38 H 4.023068 4.837294 0.000000 39 H 3.190490 4.729987 2.462950 0.000000 40 H 4.959067 6.154143 6.105227 4.947579 0.000000 41 H 4.533538 6.296443 4.816939 2.487783 4.297739 42 H 6.480297 7.228671 4.543081 5.397495 4.768161 43 H 6.826963 5.591669 6.713868 8.405743 9.349585 44 H 7.389819 8.423485 3.730000 4.811701 7.288034 45 H 8.013121 6.713105 7.542867 9.410771 11.202769 46 H 5.615656 4.983929 4.448356 6.155382 9.576005 47 H 9.762013 8.519083 8.916968 10.878941 13.322305 48 H 7.928029 7.249276 6.526944 8.240553 12.006033 41 42 43 44 45 41 H 0.000000 42 H 6.301310 0.000000 43 H 10.517282 7.617610 0.000000 44 H 6.004734 4.170868 9.316179 0.000000 45 H 11.726502 9.254707 2.257651 10.150479 0.000000 46 H 8.608554 8.023194 4.801014 7.477054 4.297751 47 H 13.306689 11.146778 4.697445 11.327415 2.448319 48 H 10.675532 10.167405 6.341025 9.024493 4.954566 46 47 48 46 H 0.000000 47 H 4.954107 0.000000 48 H 2.471515 4.303278 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): 0.2703469 0.0616727 0.0586886 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 3073.6990223047 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 : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-115195.chk" B after Tr= -0.000053 0.000034 0.000007 Rot= 1.000000 -0.000026 -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= 42751875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2300. Iteration 1 A*A^-1 deviation from orthogonality is 5.61D-15 for 1356 327. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3333. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 1640 722. Error on total polarization charges = 0.01880 SCF Done: E(RB3LYP) = -1795.82154732 A.U. after 9 cycles NFock= 9 Conv=0.66D-08 -V/T= 2.0034 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000015371 -0.000000776 0.000011667 2 9 -0.000000019 -0.000007495 0.000009210 3 9 -0.000007136 0.000000896 -0.000001529 4 8 -0.000024860 0.000008457 0.000009492 5 7 -0.000014480 0.000031396 -0.000005519 6 7 -0.000009562 0.000012902 0.000001744 7 7 0.000007116 0.000009404 0.000009401 8 7 -0.000022052 0.000002109 0.000009549 9 7 0.000020051 -0.000014587 0.000000904 10 6 0.000002502 -0.000015471 -0.000011602 11 6 0.000002140 0.000015428 0.000011509 12 6 -0.000006175 -0.000014316 -0.000013261 13 6 0.000007680 -0.000003055 0.000031042 14 6 -0.000002079 0.000008023 0.000014468 15 6 -0.000005708 -0.000002668 -0.000035205 16 6 0.000016646 0.000007270 -0.000028633 17 6 -0.000001769 0.000003179 -0.000004124 18 6 0.000030555 0.000005057 0.000006065 19 6 -0.000024241 0.000001216 -0.000020755 20 6 0.000008363 0.000004715 -0.000006348 21 6 0.000015881 -0.000012747 0.000016486 22 6 -0.000016682 -0.000008345 -0.000011770 23 6 0.000002182 -0.000010510 0.000029645 24 6 -0.000017173 -0.000006885 -0.000005798 25 6 0.000024710 -0.000023206 -0.000021940 26 6 -0.000011683 0.000005383 -0.000000960 27 6 0.000001237 -0.000013445 0.000029507 28 6 0.000007390 0.000003347 -0.000018182 29 6 0.000005242 0.000005124 -0.000015136 30 6 0.000014735 -0.000019286 0.000020666 31 6 -0.000027436 0.000037878 -0.000015382 32 1 -0.000001593 -0.000004167 -0.000000263 33 1 0.000000613 0.000007879 0.000004398 34 1 0.000005076 -0.000004428 -0.000000588 35 1 0.000000625 -0.000001590 -0.000004569 36 1 -0.000003714 -0.000000114 -0.000003519 37 1 0.000004346 -0.000003283 -0.000004673 38 1 0.000010906 -0.000003286 0.000007098 39 1 -0.000005999 -0.000000250 -0.000003628 40 1 0.000003839 -0.000000774 0.000002350 41 1 0.000003122 0.000001915 0.000002228 42 1 0.000001628 -0.000003685 0.000005195 43 1 -0.000004391 -0.000004167 0.000001304 44 1 -0.000001682 0.000001658 0.000003152 45 1 0.000002440 0.000002976 -0.000000045 46 1 -0.000003111 0.000003842 -0.000005218 47 1 -0.000003750 -0.000000653 -0.000002916 48 1 0.000000899 -0.000000865 0.000004479 ------------------------------------------------------------------- Cartesian Forces: Max 0.000037878 RMS 0.000012244 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000031676 RMS 0.000006985 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= -7.97D-08 DEPred=-1.07D-07 R= 7.42D-01 Trust test= 7.42D-01 RLast= 4.52D-03 DXMaxT set to 3.53D-01 ITU= 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00123 0.00250 0.00354 0.00620 0.00751 Eigenvalues --- 0.00882 0.00896 0.01218 0.01486 0.01591 Eigenvalues --- 0.01603 0.01681 0.01757 0.01932 0.02037 Eigenvalues --- 0.02050 0.02111 0.02117 0.02140 0.02142 Eigenvalues --- 0.02153 0.02156 0.02162 0.02186 0.02193 Eigenvalues --- 0.02226 0.02238 0.02280 0.02284 0.02290 Eigenvalues --- 0.02351 0.02422 0.02471 0.02496 0.02899 Eigenvalues --- 0.03548 0.03747 0.04731 0.04896 0.05241 Eigenvalues --- 0.05479 0.05500 0.05629 0.05663 0.06009 Eigenvalues --- 0.06915 0.07876 0.07953 0.09461 0.13040 Eigenvalues --- 0.15017 0.15755 0.15967 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16002 0.16009 Eigenvalues --- 0.16016 0.16021 0.16098 0.16138 0.17082 Eigenvalues --- 0.17395 0.18865 0.19315 0.20861 0.22032 Eigenvalues --- 0.22433 0.22817 0.23091 0.23637 0.23984 Eigenvalues --- 0.24161 0.24463 0.24715 0.24933 0.24980 Eigenvalues --- 0.24998 0.25042 0.25292 0.25638 0.25923 Eigenvalues --- 0.26560 0.26991 0.27549 0.28610 0.29845 Eigenvalues --- 0.30866 0.31375 0.32259 0.32983 0.34571 Eigenvalues --- 0.34681 0.34743 0.34831 0.35007 0.35244 Eigenvalues --- 0.35390 0.35631 0.35638 0.35652 0.35727 Eigenvalues --- 0.35788 0.35812 0.35914 0.36112 0.36254 Eigenvalues --- 0.36340 0.38077 0.40911 0.41051 0.41443 Eigenvalues --- 0.42161 0.42700 0.43781 0.45049 0.45499 Eigenvalues --- 0.45659 0.46456 0.46989 0.47254 0.47454 Eigenvalues --- 0.47528 0.48137 0.48593 0.49791 0.50282 Eigenvalues --- 0.51191 0.52405 0.53089 0.54333 0.60728 Eigenvalues --- 0.61794 0.65420 1.30053 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-1.30889321D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. RFO-DIIS uses 8 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.23524 0.08736 -0.18862 -0.11746 -0.11234 RFO-DIIS coefs: 0.02004 0.05124 0.02454 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00060955 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33206 0.00001 0.00014 -0.00003 0.00011 3.33217 R2 3.25472 -0.00002 -0.00001 -0.00003 -0.00004 3.25468 R3 2.58028 0.00001 0.00003 0.00000 0.00003 2.58031 R4 2.56227 0.00001 -0.00014 0.00005 -0.00009 2.56218 R5 2.67985 -0.00002 -0.00005 -0.00002 -0.00007 2.67978 R6 1.84153 -0.00001 -0.00001 -0.00000 -0.00002 1.84152 R7 2.57190 -0.00001 -0.00005 0.00001 -0.00004 2.57187 R8 2.75795 0.00000 -0.00004 0.00003 -0.00001 2.75794 R9 2.54338 -0.00001 0.00008 -0.00005 0.00003 2.54341 R10 2.45069 0.00000 -0.00002 0.00000 -0.00002 2.45067 R11 2.61317 0.00001 0.00005 -0.00001 0.00004 2.61321 R12 2.50210 -0.00002 0.00000 -0.00002 -0.00001 2.50208 R13 2.50490 0.00001 -0.00004 0.00003 -0.00001 2.50489 R14 2.56592 0.00003 0.00002 0.00001 0.00004 2.56596 R15 2.18601 0.00001 0.00002 -0.00000 0.00002 2.18603 R16 2.97207 -0.00001 0.00011 -0.00009 0.00002 2.97209 R17 2.93636 -0.00001 0.00003 -0.00003 -0.00000 2.93636 R18 2.91748 -0.00000 0.00007 -0.00009 -0.00002 2.91746 R19 2.90848 -0.00001 0.00002 -0.00004 -0.00002 2.90846 R20 2.85765 -0.00001 -0.00000 -0.00002 -0.00002 2.85763 R21 2.06242 0.00000 -0.00005 0.00003 -0.00002 2.06240 R22 2.06034 0.00000 -0.00000 0.00001 0.00000 2.06034 R23 2.05541 -0.00000 -0.00002 0.00002 -0.00000 2.05541 R24 2.63717 -0.00001 -0.00002 -0.00002 -0.00004 2.63712 R25 2.64395 0.00001 0.00006 -0.00002 0.00004 2.64399 R26 2.05807 0.00000 0.00001 -0.00000 0.00001 2.05808 R27 2.06244 0.00000 -0.00003 0.00003 -0.00000 2.06244 R28 2.06351 0.00000 -0.00001 0.00002 0.00000 2.06351 R29 2.61728 0.00002 -0.00004 0.00004 -0.00000 2.61727 R30 2.63229 -0.00000 -0.00005 0.00002 -0.00004 2.63226 R31 2.04332 -0.00000 -0.00001 0.00001 -0.00000 2.04332 R32 2.59411 -0.00000 -0.00003 0.00001 -0.00001 2.59409 R33 2.78568 -0.00001 0.00003 -0.00004 -0.00001 2.78567 R34 2.61702 -0.00002 0.00005 -0.00005 0.00000 2.61702 R35 2.04417 -0.00000 0.00001 -0.00001 0.00000 2.04418 R36 2.61510 0.00001 0.00005 0.00000 0.00005 2.61515 R37 2.04515 -0.00000 0.00002 -0.00002 0.00001 2.04516 R38 2.03891 0.00000 -0.00002 0.00002 -0.00001 2.03891 R39 2.03741 -0.00000 0.00000 -0.00001 -0.00001 2.03740 R40 2.65569 -0.00000 0.00003 -0.00002 0.00001 2.65571 R41 2.65406 -0.00002 0.00008 -0.00008 0.00000 2.65406 R42 2.03948 0.00000 -0.00001 0.00001 -0.00000 2.03947 R43 2.61852 0.00001 -0.00001 0.00003 0.00002 2.61854 R44 2.04598 0.00000 -0.00003 0.00001 -0.00002 2.04596 R45 2.62157 0.00001 -0.00004 0.00004 -0.00000 2.62156 R46 2.04377 0.00001 -0.00002 0.00003 0.00000 2.04377 R47 2.65371 -0.00001 0.00004 -0.00004 -0.00000 2.65370 R48 2.04614 -0.00000 -0.00000 -0.00001 -0.00001 2.04613 R49 2.65058 -0.00000 0.00003 -0.00002 0.00001 2.65059 R50 2.04638 -0.00001 0.00000 -0.00002 -0.00001 2.04637 R51 2.69927 0.00000 -0.00006 0.00004 -0.00002 2.69925 A1 1.55847 0.00000 -0.00003 0.00001 -0.00002 1.55845 A2 1.88975 0.00000 0.00000 -0.00000 -0.00000 1.88975 A3 2.10520 -0.00002 0.00003 -0.00001 0.00002 2.10521 A4 1.90533 0.00002 -0.00000 0.00000 0.00000 1.90534 A5 2.27265 0.00000 -0.00003 0.00001 -0.00002 2.27263 A6 1.96611 -0.00000 -0.00000 0.00000 0.00000 1.96611 A7 1.79758 -0.00000 -0.00002 0.00003 0.00001 1.79759 A8 1.79837 -0.00000 -0.00004 0.00003 -0.00001 1.79836 A9 1.87092 0.00001 -0.00002 0.00004 0.00002 1.87093 A10 1.90237 -0.00001 0.00007 -0.00005 0.00002 1.90238 A11 1.92574 -0.00000 0.00006 -0.00006 0.00000 1.92575 A12 1.92216 -0.00000 -0.00013 0.00008 -0.00005 1.92211 A13 1.90749 0.00000 0.00002 -0.00000 0.00002 1.90751 A14 1.93416 0.00001 0.00000 -0.00001 -0.00001 1.93415 A15 1.94893 0.00000 0.00006 -0.00005 0.00002 1.94895 A16 1.98184 -0.00000 -0.00002 0.00001 -0.00001 1.98182 A17 1.85360 0.00000 -0.00010 0.00006 -0.00004 1.85356 A18 1.92196 0.00000 -0.00005 0.00003 -0.00003 1.92193 A19 1.88908 -0.00000 0.00006 -0.00005 0.00002 1.88909 A20 1.86287 0.00000 0.00006 -0.00001 0.00005 1.86292 A21 1.96120 -0.00001 -0.00002 -0.00001 -0.00003 1.96116 A22 1.88680 -0.00001 0.00006 -0.00007 -0.00001 1.88678 A23 1.87198 0.00001 -0.00004 0.00007 0.00003 1.87201 A24 1.89577 0.00001 -0.00002 0.00002 0.00001 1.89578 A25 1.94477 -0.00000 0.00002 -0.00002 0.00001 1.94478 A26 1.90178 -0.00000 -0.00000 -0.00000 -0.00000 1.90177 A27 2.15184 0.00002 0.00009 -0.00001 0.00008 2.15192 A28 2.10874 -0.00001 -0.00005 0.00000 -0.00004 2.10870 A29 2.02256 -0.00001 -0.00005 0.00001 -0.00004 2.02252 A30 1.93266 0.00000 0.00006 -0.00003 0.00003 1.93270 A31 1.93273 -0.00000 0.00002 -0.00001 0.00001 1.93274 A32 1.91415 0.00000 -0.00008 0.00006 -0.00002 1.91413 A33 1.89971 -0.00000 0.00001 -0.00001 -0.00000 1.89971 A34 1.89534 -0.00000 0.00000 -0.00002 -0.00002 1.89532 A35 1.88829 -0.00000 -0.00002 0.00002 -0.00000 1.88828 A36 1.97695 -0.00000 -0.00001 0.00000 -0.00001 1.97694 A37 2.10156 -0.00002 0.00003 -0.00006 -0.00002 2.10154 A38 2.20403 0.00002 -0.00003 0.00006 0.00004 2.20406 A39 2.08492 0.00000 0.00002 -0.00002 -0.00000 2.08492 A40 2.03264 -0.00001 -0.00005 0.00002 -0.00003 2.03261 A41 2.16563 0.00001 0.00003 0.00000 0.00003 2.16566 A42 2.13590 0.00000 0.00003 -0.00001 0.00001 2.13592 A43 2.06344 0.00001 0.00000 0.00003 0.00003 2.06347 A44 2.08380 -0.00001 -0.00003 -0.00001 -0.00004 2.08375 A45 1.99641 -0.00001 0.00000 -0.00001 -0.00001 1.99640 A46 2.08186 -0.00000 0.00006 -0.00007 -0.00001 2.08185 A47 2.20492 0.00001 -0.00006 0.00008 0.00002 2.20493 A48 2.04312 0.00000 0.00004 -0.00001 0.00003 2.04315 A49 2.11329 -0.00000 0.00000 -0.00002 -0.00001 2.11328 A50 2.12677 0.00000 -0.00004 0.00003 -0.00002 2.12676 A51 2.06443 0.00000 0.00003 0.00000 0.00003 2.06446 A52 2.11905 -0.00001 0.00002 -0.00002 -0.00001 2.11904 A53 2.09970 0.00000 -0.00004 0.00002 -0.00002 2.09968 A54 1.92641 -0.00001 0.00002 -0.00002 -0.00000 1.92641 A55 2.14718 0.00000 -0.00005 0.00001 -0.00004 2.14714 A56 2.20958 0.00001 0.00003 0.00001 0.00004 2.20963 A57 1.92679 0.00001 0.00004 0.00001 0.00004 1.92684 A58 2.10252 -0.00001 -0.00004 -0.00003 -0.00007 2.10246 A59 2.25386 0.00000 0.00000 0.00002 0.00002 2.25389 A60 2.06580 0.00000 0.00005 -0.00001 0.00004 2.06585 A61 2.08265 0.00000 0.00002 0.00000 0.00002 2.08268 A62 2.13473 -0.00001 -0.00007 0.00001 -0.00007 2.13466 A63 2.12185 0.00001 -0.00006 0.00009 0.00004 2.12189 A64 2.09335 -0.00000 0.00003 -0.00005 -0.00002 2.09334 A65 2.06798 -0.00001 0.00003 -0.00004 -0.00002 2.06796 A66 1.99707 0.00000 0.00004 -0.00005 -0.00000 1.99706 A67 2.12680 0.00000 -0.00005 0.00005 -0.00001 2.12679 A68 2.15932 -0.00000 0.00001 0.00000 0.00001 2.15933 A69 2.11233 0.00000 -0.00001 0.00002 0.00001 2.11234 A70 2.10088 0.00000 0.00004 -0.00001 0.00003 2.10091 A71 2.06995 -0.00000 -0.00002 -0.00001 -0.00003 2.06992 A72 2.11145 0.00001 0.00000 0.00002 0.00002 2.11147 A73 2.07823 -0.00000 0.00001 -0.00002 -0.00001 2.07822 A74 2.09350 -0.00001 -0.00001 -0.00000 -0.00001 2.09349 A75 2.09290 0.00000 -0.00005 0.00004 -0.00001 2.09289 A76 2.09756 -0.00000 -0.00000 0.00000 -0.00000 2.09755 A77 2.09272 -0.00000 0.00005 -0.00004 0.00001 2.09273 A78 2.09351 0.00000 -0.00005 0.00004 -0.00002 2.09349 A79 2.09746 0.00000 0.00001 0.00000 0.00001 2.09747 A80 2.09222 -0.00000 0.00004 -0.00004 0.00000 2.09222 A81 2.08819 -0.00001 0.00009 -0.00007 0.00001 2.08821 A82 2.09653 0.00001 -0.00005 0.00005 -0.00000 2.09653 A83 2.09846 -0.00000 -0.00004 0.00003 -0.00001 2.09845 A84 3.14122 -0.00003 -0.00004 -0.00037 -0.00042 3.14080 A85 3.14061 0.00003 -0.00013 0.00089 0.00076 3.14137 D1 0.00897 -0.00000 0.00006 -0.00015 -0.00009 0.00887 D2 3.11419 0.00000 -0.00010 0.00009 -0.00002 3.11418 D3 -0.00596 0.00000 -0.00006 0.00015 0.00010 -0.00587 D4 3.13247 0.00000 0.00005 0.00006 0.00011 3.13258 D5 -2.77128 0.00001 -0.00006 0.00023 0.00016 -2.77111 D6 -0.69117 0.00000 -0.00019 0.00032 0.00013 -0.69104 D7 1.43644 0.00001 -0.00011 0.00024 0.00013 1.43657 D8 3.14127 -0.00001 0.00027 -0.00030 -0.00003 3.14123 D9 -0.00290 -0.00001 0.00004 -0.00024 -0.00020 -0.00310 D10 -1.00870 -0.00000 0.00005 0.00010 0.00015 -1.00855 D11 1.08316 0.00000 0.00005 0.00008 0.00013 1.08329 D12 3.13147 -0.00000 0.00006 0.00008 0.00014 3.13161 D13 2.13608 -0.00000 0.00033 0.00002 0.00035 2.13643 D14 -2.05525 0.00000 0.00033 0.00000 0.00033 -2.05492 D15 -0.00694 -0.00000 0.00034 -0.00000 0.00034 -0.00660 D16 -0.00074 0.00001 -0.00003 0.00021 0.00018 -0.00055 D17 -3.13726 0.00000 0.00006 0.00000 0.00006 -3.13721 D18 3.13796 0.00001 -0.00028 0.00028 0.00000 3.13796 D19 0.00143 0.00000 -0.00020 0.00008 -0.00012 0.00130 D20 -0.00934 0.00000 -0.00004 0.00010 0.00006 -0.00928 D21 -3.11203 -0.00000 0.00013 -0.00015 -0.00002 -3.11204 D22 0.00469 -0.00000 -0.00001 0.00002 0.00001 0.00470 D23 -3.13430 -0.00000 0.00002 -0.00005 -0.00003 -3.13434 D24 0.00570 0.00000 -0.00004 0.00019 0.00015 0.00585 D25 -3.13927 0.00000 0.00004 0.00002 0.00006 -3.13922 D26 0.00394 -0.00001 0.00000 -0.00009 -0.00008 0.00385 D27 3.14024 0.00000 -0.00008 0.00013 0.00005 3.14029 D28 -0.00616 0.00000 0.00003 -0.00007 -0.00005 -0.00621 D29 3.13888 0.00000 -0.00005 0.00010 0.00005 3.13893 D30 -0.91387 -0.00000 -0.00016 0.00016 -0.00000 -0.91387 D31 1.27187 -0.00000 -0.00020 0.00017 -0.00003 1.27184 D32 -2.96954 -0.00000 -0.00021 0.00021 -0.00000 -2.96954 D33 -2.98119 0.00000 -0.00016 0.00015 -0.00001 -2.98120 D34 -0.79545 0.00001 -0.00020 0.00016 -0.00004 -0.79549 D35 1.24633 0.00001 -0.00021 0.00020 -0.00001 1.24632 D36 1.17334 -0.00000 -0.00009 0.00011 0.00002 1.17336 D37 -2.92410 -0.00000 -0.00013 0.00012 -0.00001 -2.92411 D38 -0.88233 -0.00000 -0.00014 0.00016 0.00002 -0.88231 D39 1.14485 -0.00001 0.00022 -0.00032 -0.00010 1.14475 D40 -0.94178 -0.00000 0.00018 -0.00025 -0.00007 -0.94185 D41 -3.03688 -0.00000 0.00018 -0.00025 -0.00007 -3.03695 D42 -3.09043 -0.00001 0.00016 -0.00025 -0.00009 -3.09052 D43 1.10612 0.00000 0.00012 -0.00018 -0.00006 1.10606 D44 -0.98897 -0.00000 0.00011 -0.00018 -0.00007 -0.98904 D45 -0.97766 -0.00000 0.00010 -0.00021 -0.00011 -0.97777 D46 -3.06429 0.00000 0.00006 -0.00014 -0.00008 -3.06437 D47 1.12380 0.00000 0.00005 -0.00013 -0.00008 1.12372 D48 -3.09993 0.00000 0.00031 -0.00039 -0.00008 -3.10001 D49 0.05279 0.00000 0.00025 -0.00031 -0.00006 0.05274 D50 1.13020 -0.00001 0.00029 -0.00041 -0.00011 1.13009 D51 -2.00026 -0.00000 0.00023 -0.00032 -0.00009 -2.00035 D52 -0.99121 -0.00001 0.00044 -0.00050 -0.00006 -0.99127 D53 2.16151 -0.00001 0.00037 -0.00041 -0.00004 2.16148 D54 1.12878 -0.00000 -0.00008 -0.00014 -0.00022 1.12856 D55 -0.98026 -0.00000 -0.00015 -0.00010 -0.00024 -0.98050 D56 -3.06299 -0.00000 -0.00008 -0.00015 -0.00023 -3.06322 D57 -1.08979 0.00000 -0.00005 -0.00015 -0.00019 -1.08998 D58 3.08436 0.00000 -0.00012 -0.00010 -0.00022 3.08414 D59 1.00163 -0.00000 -0.00005 -0.00015 -0.00021 1.00143 D60 -3.12017 0.00000 -0.00012 -0.00013 -0.00025 -3.12042 D61 1.05398 0.00000 -0.00019 -0.00008 -0.00027 1.05370 D62 -1.02875 -0.00000 -0.00013 -0.00013 -0.00026 -1.02901 D63 1.92039 0.00000 0.00006 0.00002 0.00008 1.92047 D64 -1.26264 0.00000 -0.00012 0.00029 0.00017 -1.26248 D65 -2.16269 0.00000 0.00008 -0.00001 0.00008 -2.16261 D66 0.93746 0.00000 -0.00010 0.00026 0.00016 0.93762 D67 -0.11597 -0.00000 0.00016 -0.00005 0.00011 -0.11586 D68 2.98418 0.00000 -0.00002 0.00021 0.00019 2.98438 D69 0.00807 -0.00000 0.00000 -0.00001 -0.00000 0.00806 D70 -3.13432 -0.00000 0.00002 -0.00001 0.00001 -3.13431 D71 3.13903 -0.00000 0.00006 -0.00009 -0.00003 3.13901 D72 -0.00335 -0.00000 0.00008 -0.00009 -0.00001 -0.00337 D73 3.13436 0.00000 0.00001 -0.00001 0.00000 3.13436 D74 0.00207 0.00000 0.00001 0.00001 0.00001 0.00209 D75 0.00311 0.00000 -0.00005 0.00007 0.00002 0.00313 D76 -3.12918 0.00000 -0.00005 0.00009 0.00003 -3.12914 D77 -3.14079 0.00000 -0.00004 0.00006 0.00002 -3.14078 D78 0.00140 0.00000 -0.00001 0.00003 0.00002 0.00142 D79 0.00157 0.00000 -0.00005 0.00006 0.00001 0.00158 D80 -3.13942 0.00000 -0.00002 0.00003 0.00001 -3.13941 D81 -0.00118 -0.00000 -0.00000 -0.00002 -0.00002 -0.00120 D82 -3.14048 -0.00000 0.00004 -0.00004 0.00000 -3.14048 D83 3.13100 -0.00000 0.00001 -0.00004 -0.00003 3.13097 D84 -0.00830 -0.00000 0.00004 -0.00005 -0.00001 -0.00831 D85 0.00222 0.00000 0.00005 -0.00013 -0.00008 0.00214 D86 -3.13586 -0.00000 -0.00006 -0.00004 -0.00010 -3.13596 D87 3.14099 0.00000 0.00002 -0.00005 -0.00003 3.14096 D88 0.00291 -0.00000 -0.00009 0.00004 -0.00005 0.00286 D89 -3.03410 -0.00001 -0.00075 -0.00033 -0.00108 -3.03518 D90 0.10855 -0.00001 -0.00079 -0.00031 -0.00110 0.10745 D91 0.11043 -0.00001 -0.00072 -0.00041 -0.00113 0.10930 D92 -3.03010 -0.00001 -0.00076 -0.00039 -0.00115 -3.03125 D93 -3.14149 0.00000 -0.00004 0.00004 -0.00000 -3.14149 D94 0.00062 -0.00000 -0.00000 -0.00000 -0.00000 0.00061 D95 -0.00051 0.00000 -0.00007 0.00007 -0.00000 -0.00051 D96 -3.14158 0.00000 -0.00003 0.00003 -0.00000 -3.14159 D97 3.14132 -0.00000 0.00007 -0.00006 0.00001 3.14133 D98 -0.00079 -0.00000 0.00003 -0.00002 0.00001 -0.00078 D99 -0.00254 -0.00000 0.00003 -0.00004 -0.00001 -0.00254 D100 3.13854 0.00000 -0.00001 -0.00000 -0.00001 3.13853 D101 -3.13615 -0.00000 -0.00006 -0.00001 -0.00007 -3.13622 D102 0.01259 -0.00000 -0.00012 -0.00002 -0.00014 0.01245 D103 0.00440 -0.00000 -0.00002 -0.00003 -0.00005 0.00435 D104 -3.13004 -0.00000 -0.00008 -0.00004 -0.00012 -3.13016 D105 3.13706 0.00000 0.00005 0.00001 0.00006 3.13712 D106 -0.00326 0.00000 0.00006 0.00001 0.00007 -0.00319 D107 -0.00351 0.00000 0.00001 0.00003 0.00004 -0.00347 D108 3.13936 0.00000 0.00002 0.00003 0.00005 3.13940 D109 -0.00237 0.00000 0.00001 0.00002 0.00003 -0.00234 D110 -3.14022 -0.00000 -0.00001 0.00000 -0.00001 -3.14023 D111 3.13219 0.00000 0.00007 0.00003 0.00010 3.13229 D112 -0.00566 0.00000 0.00005 0.00001 0.00006 -0.00560 D113 0.00061 -0.00000 0.00000 -0.00002 -0.00002 0.00059 D114 -3.13992 -0.00000 0.00000 -0.00002 -0.00001 -3.13993 D115 3.14092 -0.00000 -0.00000 -0.00002 -0.00002 3.14090 D116 0.00039 -0.00000 -0.00000 -0.00001 -0.00001 0.00037 D117 -0.00062 -0.00000 -0.00000 -0.00001 -0.00001 -0.00063 D118 -3.14158 -0.00000 -0.00001 -0.00003 -0.00004 3.14156 D119 3.13724 0.00000 0.00002 0.00001 0.00004 3.13728 D120 -0.00372 -0.00000 0.00002 -0.00001 0.00001 -0.00372 D121 0.00149 0.00000 -0.00001 0.00000 -0.00000 0.00149 D122 -3.14073 0.00000 -0.00000 0.00003 0.00003 -3.14070 D123 -3.14116 0.00000 -0.00001 0.00000 -0.00001 -3.14117 D124 -0.00020 0.00000 -0.00000 0.00003 0.00002 -0.00017 Item Value Threshold Converged? Maximum Force 0.000032 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.004068 0.001800 NO RMS Displacement 0.000610 0.001200 YES Predicted change in Energy=-6.120718D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745905 -1.703310 2.557167 2 9 0 -3.577555 -1.128092 1.757638 3 9 0 -7.062060 -1.205380 -1.383515 4 8 0 -0.921096 0.292084 -1.312601 5 7 0 -2.136568 2.081754 0.700522 6 7 0 1.560456 -1.014252 0.220592 7 7 0 -1.826165 2.805319 -0.409591 8 7 0 -3.449979 3.837164 0.766039 9 7 0 8.709870 0.923259 -1.611929 10 6 0 -1.587408 -0.203599 -0.163137 11 6 0 -0.888278 -1.555666 0.232724 12 6 0 -1.444998 0.829344 0.988910 13 6 0 -3.074636 -0.471759 -0.478938 14 6 0 -0.807780 -2.524399 -0.960539 15 6 0 0.481620 -1.370638 0.845809 16 6 0 -3.991480 -0.918895 0.473377 17 6 0 -3.577983 -0.285453 -1.771037 18 6 0 2.665958 -0.967837 1.050045 19 6 0 -5.326614 -1.172474 0.206267 20 6 0 -4.911533 -0.525574 -2.093902 21 6 0 -3.106585 2.716238 1.384616 22 6 0 2.410263 -1.309229 2.354832 23 6 0 -5.759693 -0.965362 -1.092737 24 6 0 3.970585 -0.569844 0.490970 25 6 0 -2.643137 3.843913 -0.326075 26 6 0 5.147642 -0.627191 1.256624 27 6 0 4.056259 -0.119167 -0.836466 28 6 0 6.367137 -0.244287 0.721549 29 6 0 5.271944 0.265710 -1.382820 30 6 0 6.438578 0.206850 -0.606372 31 6 0 7.693320 0.602686 -1.162441 32 1 0 -1.517203 -2.010432 1.000020 33 1 0 -0.386710 1.051111 1.128788 34 1 0 -1.851492 0.443489 1.921067 35 1 0 -0.169920 -2.118454 -1.744414 36 1 0 -1.800199 -2.710642 -1.374741 37 1 0 -0.391004 -3.478668 -0.631831 38 1 0 -1.090785 1.249652 -1.375019 39 1 0 -2.897362 0.049125 -2.541734 40 1 0 -5.996048 -1.516441 0.983241 41 1 0 -5.284055 -0.377187 -3.099126 42 1 0 -3.519400 2.337979 2.306907 43 1 0 3.087164 -1.348874 3.193064 44 1 0 -2.651018 4.623860 -1.071989 45 1 0 5.118485 -0.979864 2.279832 46 1 0 3.156606 -0.073173 -1.434955 47 1 0 7.265742 -0.295215 1.323454 48 1 0 5.322811 0.612636 -2.407372 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434234 0.000000 3 F 8.760207 4.691970 0.000000 4 O 4.662145 4.301167 6.321302 0.000000 5 N 5.107102 3.673834 6.277653 2.955157 0.000000 6 N 2.568633 5.364198 8.772540 3.196138 4.845985 7 N 5.978707 4.820371 6.666995 2.819739 1.360973 8 N 7.177077 5.064910 6.564675 4.825306 2.193355 9 N 9.365093 12.905148 15.916565 9.656267 11.150550 10 C 3.885040 2.916290 5.697781 1.418076 2.504062 11 C 2.845240 3.120960 6.391440 2.409001 3.874002 12 C 3.697814 2.995046 6.428054 2.420759 1.459441 13 C 5.033010 2.384528 4.154035 2.432321 2.965051 14 C 3.932223 4.124296 6.405837 2.840663 5.073603 15 C 1.763310 4.167393 7.867929 3.064472 4.335324 16 C 5.234530 1.365439 3.599802 3.752792 3.534995 17 C 6.280102 3.627891 3.624256 2.757310 3.713483 18 C 2.549302 6.285525 10.030601 4.476209 5.699686 19 C 6.533299 2.338360 2.353776 4.884718 4.583741 20 C 7.417958 4.120301 2.364646 4.147599 4.723071 21 C 5.979043 3.890995 6.219921 4.234130 1.345915 22 C 1.722303 6.020251 10.183856 5.206940 5.908400 23 C 7.495944 3.593445 1.355847 5.004151 5.062384 24 C 3.994055 7.674015 11.208784 5.284348 6.661246 25 C 7.111285 5.471365 6.792673 4.068678 2.101360 26 C 4.714312 8.753912 12.505257 6.653989 7.791492 27 C 4.998470 8.125418 11.184639 5.016961 6.749629 28 C 6.090689 10.037504 13.627117 7.585763 8.816117 29 C 6.315502 9.493092 12.421423 6.193494 7.907236 30 C 6.786989 10.377550 13.596528 7.393973 8.874479 31 C 8.210949 11.770942 14.867387 8.621321 10.113603 32 H 2.764179 2.365916 6.088907 3.317399 4.149614 33 H 3.303017 3.914828 7.480890 2.611909 2.075486 34 H 3.429263 2.340058 6.386630 3.368259 2.062744 35 H 4.417542 4.985696 6.961720 2.561528 5.242820 36 H 4.791374 3.933860 5.472940 3.129384 5.233251 37 H 3.822848 4.624811 7.087726 3.868206 5.978332 38 H 5.249334 4.653088 6.456266 0.974488 2.468587 39 H 6.507167 4.509224 4.501107 2.339963 3.901616 40 H 6.925756 2.568972 2.614321 5.856346 5.284177 41 H 8.373331 5.202322 2.605863 4.761828 5.512748 42 H 5.881111 3.509805 6.222945 4.902826 2.135029 43 H 2.451833 6.821120 11.134290 6.249793 6.728251 44 H 8.046300 6.476899 7.316719 4.670632 3.141457 45 H 4.440693 8.712966 12.721504 7.141427 8.031409 46 H 4.940229 7.526913 10.281326 4.095856 6.100956 47 H 6.783293 10.883901 14.609654 8.620791 9.718100 48 H 7.138510 9.979678 12.559399 6.347256 8.213382 6 7 8 9 10 6 N 0.000000 7 N 5.143487 0.000000 8 N 6.995585 2.254680 0.000000 9 N 7.630610 10.770135 12.728217 0.000000 10 C 3.273141 3.028421 4.545361 10.459576 0.000000 11 C 2.507902 4.506706 5.994110 10.083266 1.572760 12 C 3.608589 2.450627 3.621684 10.483059 1.553855 13 C 4.718868 3.507525 4.500852 11.920752 1.543855 14 C 3.046991 5.454040 7.101533 10.143782 2.574836 15 C 1.296839 4.933611 6.525721 8.888562 2.580858 16 C 5.558506 4.397499 4.795725 13.002551 2.587733 17 C 5.558893 3.804639 4.842428 12.348184 2.560163 18 C 1.382852 6.045362 7.782890 6.869587 4.488539 19 C 6.888902 5.334347 5.378808 14.308068 3.880314 20 C 6.890742 4.842649 5.417461 13.706715 3.857633 21 C 6.087099 2.206035 1.325531 12.321634 3.637154 22 C 2.316066 6.520649 7.959401 7.772017 4.852212 23 C 7.437190 5.491572 5.643942 14.601531 4.341935 24 C 2.465629 6.767942 8.634938 5.395587 5.608322 25 C 6.447543 1.324045 1.357849 11.792981 4.186104 26 C 3.753809 7.949364 9.700012 4.829282 6.896089 27 C 2.854397 6.583142 8.635056 4.831572 5.684318 28 C 4.893668 8.815315 10.631839 3.506662 8.003693 29 C 4.240799 7.601311 9.666686 3.507734 6.982734 30 C 5.096179 8.665838 10.622912 2.585179 8.048688 31 C 6.491478 9.799947 11.762397 1.156798 9.369130 32 H 3.327441 5.027317 6.163177 10.955448 2.150002 33 H 2.980269 2.741512 4.156597 9.501350 2.164496 34 H 4.081423 3.318260 3.925083 11.146955 2.198265 35 H 2.841604 5.363622 7.247796 9.387238 2.859437 36 H 4.088621 5.599822 7.083676 11.123086 2.792584 37 H 3.257018 6.449618 8.051880 10.156941 3.518115 38 H 3.834099 1.973052 4.104283 9.808950 1.956331 39 H 5.351015 3.645559 5.059247 11.677178 2.727192 40 H 7.611477 6.164862 5.932178 15.131129 4.740659 41 H 7.633722 5.414697 6.005339 14.132688 4.723914 42 H 6.433902 3.234937 2.150965 12.919511 4.036500 43 H 3.358333 7.374093 8.690206 7.737271 5.867484 44 H 7.155109 2.103864 2.153038 11.960592 5.026096 45 H 4.111110 8.353968 9.945547 5.627230 7.179115 46 H 2.484786 5.845091 7.986368 5.644727 4.913267 47 H 5.855221 9.761124 11.498433 3.490939 8.977562 48 H 4.869115 7.739951 9.870662 3.493048 7.311221 11 12 13 14 15 11 C 0.000000 12 C 2.563207 0.000000 13 C 2.541944 2.550131 0.000000 14 C 1.539090 3.931157 3.095789 0.000000 15 C 1.512194 2.927842 3.899987 2.501322 0.000000 16 C 3.176989 3.131563 1.395506 3.843138 4.511253 17 C 3.586505 3.661927 1.399139 3.652919 4.950343 18 C 3.694069 4.487043 5.961401 4.304902 2.230536 19 C 4.454925 4.436975 2.455995 4.858909 5.846697 20 C 4.760342 4.832846 2.446466 4.703255 6.200172 21 C 4.949435 2.545156 3.692855 6.184540 5.465170 22 C 3.929943 4.615439 6.230227 4.777460 2.449609 23 C 5.082911 5.115742 2.798200 5.193219 6.547992 24 C 4.964583 5.615533 7.112347 5.362829 3.597229 25 C 5.705019 3.500335 4.339882 6.657813 6.191039 26 C 6.192154 6.756928 8.404891 6.631912 4.742704 27 C 5.258816 5.873287 7.148553 5.427652 4.144185 28 C 7.389162 7.890097 9.520504 7.714127 5.993615 29 C 6.623876 7.145635 8.427708 6.702691 5.530969 30 C 7.582438 8.067416 9.538239 7.752087 6.331086 31 C 8.958169 9.390875 10.842992 9.060249 7.741814 32 H 1.091376 2.840716 2.642051 2.147379 2.104379 33 H 2.801748 1.090285 3.482652 4.162555 2.588232 34 H 2.788352 1.087676 2.844957 4.266304 3.144941 35 H 2.177577 4.217393 3.570772 1.089089 2.773624 36 H 2.179337 4.271360 2.727499 1.091396 3.454439 37 H 2.166258 4.721936 4.033208 1.091962 2.718213 38 H 3.239700 2.426991 2.775226 3.807276 3.777626 39 H 3.782776 3.896608 2.134918 3.672814 4.990862 40 H 5.162764 5.120039 3.429866 5.631376 6.480767 41 H 5.640292 5.736385 3.428682 5.405656 7.056378 42 H 5.136683 2.883789 3.981629 6.455370 5.647726 43 H 4.960899 5.490303 7.226390 5.814195 3.506985 44 H 6.557139 4.483318 5.147475 7.382923 7.030318 45 H 6.372081 6.929577 8.660036 6.928652 4.869255 46 H 4.619526 5.278676 6.316741 4.685075 3.747112 47 H 8.322649 8.789400 10.497772 8.681454 6.885419 48 H 7.088672 7.575285 8.684002 7.036935 6.160657 16 17 18 19 20 16 C 0.000000 17 C 2.368465 0.000000 18 C 6.682546 6.885561 0.000000 19 C 1.385002 2.784645 8.039592 0.000000 20 C 2.755380 1.392930 8.215738 2.425190 0.000000 21 C 3.850661 4.380698 6.856135 4.630239 5.085988 22 C 6.683903 7.343706 1.372734 8.030834 8.603142 23 C 2.362509 2.383742 8.693855 1.384870 1.383878 24 C 7.969732 7.885330 1.474115 9.321058 9.250705 25 C 5.014129 4.473646 7.296103 5.713892 5.230989 26 C 9.177261 9.242297 2.513458 10.540902 10.602988 27 C 8.192763 7.693031 2.492409 9.499213 9.064635 28 C 10.383527 10.252809 3.785520 11.741842 11.628168 29 C 9.521543 8.875568 3.772484 10.813094 10.238895 30 C 10.546055 10.096054 4.284422 11.873612 11.470581 31 C 11.896456 11.322608 5.712793 13.211481 12.689480 32 H 2.755151 3.860198 4.311419 3.980431 4.826866 33 H 4.159911 4.514379 3.660755 5.495273 5.774573 34 H 2.920864 4.140503 4.812263 4.198612 5.140322 35 H 4.578413 3.869819 4.144288 5.593883 5.014210 36 H 3.380474 3.033003 5.372477 4.159465 3.869381 37 H 4.553829 4.653091 4.298603 5.511913 5.594068 38 H 4.066103 2.949497 4.991123 5.129269 4.273913 39 H 3.350381 1.081277 6.699673 3.865886 2.141896 40 H 2.152978 3.866319 8.679618 1.081733 3.409809 41 H 3.837574 2.164004 8.987056 3.399987 1.082251 42 H 3.767217 4.849274 7.125080 4.472358 5.431859 43 H 7.595314 8.378387 2.217011 8.929935 9.623357 44 H 5.908226 5.044729 8.002520 6.510778 5.715847 45 H 9.287544 9.618748 2.743614 10.650675 10.951584 46 H 7.446617 6.746310 2.686332 8.710171 8.107635 47 H 11.306488 11.276629 4.656736 12.672219 12.649799 48 H 9.869161 8.968591 4.637941 11.109814 10.302213 21 22 23 24 25 21 C 0.000000 22 C 6.897921 0.000000 23 C 5.170149 8.874242 0.000000 24 C 7.853870 2.540723 9.866249 0.000000 25 C 2.100690 7.699285 5.781852 7.993130 0.000000 26 C 8.906579 3.027289 11.162608 1.405339 9.120962 27 C 8.017422 3.782847 9.855691 1.404470 7.800539 28 C 9.947652 4.411187 12.282980 2.429530 9.949670 29 C 9.157703 4.963839 11.103904 2.429563 8.750357 30 C 10.068326 5.224418 12.264112 2.810410 9.786948 31 C 11.295686 6.628523 13.544267 4.238791 10.864962 32 H 5.001546 4.213334 4.844639 5.696511 6.107340 33 H 3.199346 3.859721 6.153884 4.692582 3.873994 34 H 2.651118 4.628470 5.132437 6.080181 4.152015 35 H 6.464447 4.910805 5.744551 4.953677 6.608956 36 H 6.226694 5.796694 4.336256 6.431628 6.691220 37 H 7.058137 4.633974 5.945752 5.361473 7.667189 38 H 3.718858 5.719878 5.175390 5.692974 3.200041 39 H 4.751157 7.347950 3.364775 7.533201 4.401611 40 H 5.140591 8.519993 2.160842 10.023580 6.456757 41 H 5.866396 9.477177 2.144242 9.928457 5.699293 42 H 1.078943 6.961704 5.242953 8.237289 3.157257 43 H 7.626149 1.078147 9.837787 2.947649 8.496219 44 H 3.143480 8.518287 6.395599 8.559382 1.079244 45 H 9.061698 2.729208 11.388995 2.164675 9.502755 46 H 7.413390 4.055533 8.967357 2.149053 7.085915 47 H 10.800822 5.066325 13.264579 3.409767 10.864586 48 H 9.479400 5.903820 11.271213 3.409862 8.844731 26 27 28 29 30 26 C 0.000000 27 C 2.414587 0.000000 28 C 1.385673 2.789843 0.000000 29 C 2.789156 1.387272 2.426502 0.000000 30 C 2.415139 2.415507 1.404279 1.402631 0.000000 31 C 3.720880 3.722303 2.454698 2.454624 1.428382 32 H 6.811707 6.165472 8.084530 7.546606 8.413756 33 H 5.784643 4.997174 6.889002 6.240624 7.092821 34 H 7.111661 6.543860 8.334132 7.854338 8.670018 35 H 6.285424 4.762574 7.233712 5.952215 7.097495 36 H 7.716044 6.426786 8.785369 7.672935 8.773802 37 H 6.509514 5.577299 7.613496 6.830324 7.760598 38 H 7.026098 5.353109 7.889744 6.438364 7.639998 39 H 8.922277 7.161642 9.826803 8.253942 9.535738 40 H 11.182457 10.310800 12.431219 11.650835 12.653717 41 H 11.307315 9.613931 12.262361 10.713923 11.998961 42 H 9.220246 8.562066 10.340458 9.756849 10.591989 43 H 2.918252 4.323012 4.252849 5.321547 5.299808 44 H 9.685818 8.218233 10.403978 9.047840 10.116696 45 H 1.082674 3.403004 2.128016 3.871695 3.388378 46 H 3.393487 1.081518 3.871343 2.142945 3.396514 47 H 2.145000 3.872600 1.082763 3.407901 2.158818 48 H 3.872044 2.146494 3.408090 1.082890 2.157128 31 32 33 34 35 31 C 0.000000 32 H 9.815210 0.000000 33 H 8.410570 3.266135 0.000000 34 H 10.031790 2.642310 1.772709 0.000000 35 H 8.341093 3.059209 4.283507 4.777760 0.000000 36 H 10.057341 2.491961 4.734595 4.562184 1.773458 37 H 9.071675 2.467181 4.859907 4.902411 1.771130 38 H 8.810463 4.055957 2.608484 3.477464 3.511209 39 H 10.694458 4.323267 4.558518 4.600648 3.573942 40 H 14.017612 4.506037 6.170753 4.679550 6.461137 41 H 13.157627 5.801695 6.625654 6.136638 5.569707 42 H 11.864767 4.962401 3.585769 2.553405 6.891445 43 H 6.632924 5.142693 4.699890 5.405633 5.964859 44 H 11.098799 7.042201 4.768128 5.203184 7.215733 45 H 4.580773 6.836106 5.979711 7.122867 6.742268 46 H 4.594869 5.614852 4.515737 6.050692 3.917233 47 H 2.677447 8.954703 7.772420 9.166613 8.247732 48 H 2.677548 8.079393 6.730180 8.380610 6.169965 36 37 38 39 40 36 H 0.000000 37 H 1.768505 0.000000 38 H 4.023331 4.837255 0.000000 39 H 3.190918 4.730211 2.462968 0.000000 40 H 4.958966 6.154293 6.105265 4.947555 0.000000 41 H 4.533847 6.296720 4.816914 2.487716 4.297738 42 H 6.480644 7.228861 4.543039 5.397694 4.768902 43 H 6.826828 5.591377 6.713791 8.405764 9.349660 44 H 7.389890 8.423323 3.729803 4.811345 7.288107 45 H 8.013719 6.713887 7.542130 9.410640 11.202764 46 H 5.615138 4.982764 4.449021 6.155522 9.576104 47 H 9.762471 8.519582 8.916273 10.878738 13.322246 48 H 7.927659 7.248379 6.527309 8.240561 12.006074 41 42 43 44 45 41 H 0.000000 42 H 6.301693 0.000000 43 H 10.517278 7.617404 0.000000 44 H 6.004386 4.170885 9.316167 0.000000 45 H 11.726434 9.253209 2.257527 10.148971 0.000000 46 H 8.608522 8.023979 4.801124 7.478126 4.297755 47 H 13.306515 11.145411 4.697462 11.325969 2.448288 48 H 10.675387 10.167887 6.341177 9.025249 4.954562 46 47 48 46 H 0.000000 47 H 4.954102 0.000000 48 H 2.471513 4.303282 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): 0.2703392 0.0616731 0.0586897 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 3073.6978156848 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 : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-115195.chk" B after Tr= -0.000002 -0.000039 -0.000008 Rot= 1.000000 -0.000024 -0.000000 0.000003 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42751875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1099. Iteration 1 A*A^-1 deviation from orthogonality is 2.51D-15 for 2363 2277. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1099. Iteration 1 A^-1*A deviation from orthogonality is 2.25D-15 for 2376 2269. Error on total polarization charges = 0.01880 SCF Done: E(RB3LYP) = -1795.82154738 A.U. after 9 cycles NFock= 9 Conv=0.40D-08 -V/T= 2.0034 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000007268 -0.000005871 -0.000011834 2 9 0.000000426 -0.000003963 0.000003688 3 9 -0.000031170 -0.000003684 -0.000005905 4 8 -0.000012388 0.000004002 -0.000001971 5 7 -0.000015704 0.000044530 0.000027805 6 7 -0.000003158 0.000004649 0.000009257 7 7 -0.000005256 0.000000704 -0.000008361 8 7 -0.000011690 0.000003273 -0.000000671 9 7 -0.000011084 0.000009534 0.000003087 10 6 0.000002847 -0.000025849 0.000008886 11 6 -0.000000263 0.000024950 0.000002868 12 6 0.000000123 -0.000010048 -0.000018813 13 6 0.000003809 -0.000001028 0.000000814 14 6 -0.000001290 0.000002618 0.000011187 15 6 -0.000004543 0.000002437 -0.000010407 16 6 0.000018131 0.000003153 -0.000008104 17 6 0.000005748 0.000003223 0.000003765 18 6 0.000023141 0.000005859 -0.000000812 19 6 -0.000036807 -0.000001069 -0.000022688 20 6 -0.000014807 -0.000002805 -0.000004578 21 6 0.000014701 -0.000031559 -0.000002483 22 6 -0.000013731 -0.000003382 -0.000001331 23 6 0.000047737 0.000001176 0.000030631 24 6 -0.000009995 -0.000006993 -0.000008949 25 6 0.000025191 -0.000009758 -0.000004733 26 6 -0.000004899 0.000007614 -0.000010841 27 6 -0.000002820 -0.000012759 0.000022944 28 6 -0.000007674 0.000003601 -0.000016043 29 6 0.000007123 0.000003603 0.000001288 30 6 -0.000000727 0.000007483 0.000006234 31 6 0.000021804 -0.000013414 -0.000011614 32 1 0.000001133 -0.000010408 0.000005115 33 1 0.000001324 0.000005841 0.000004321 34 1 0.000001694 -0.000003364 0.000000336 35 1 -0.000000583 -0.000000459 -0.000000997 36 1 -0.000005950 0.000000666 -0.000004958 37 1 0.000002759 -0.000003756 -0.000005981 38 1 0.000008093 0.000006618 0.000002660 39 1 -0.000002362 0.000000899 -0.000000578 40 1 0.000005243 -0.000000739 0.000002311 41 1 0.000004000 0.000001985 0.000003406 42 1 -0.000001412 -0.000001739 0.000007128 43 1 0.000000339 -0.000002557 0.000000053 44 1 -0.000002992 0.000003152 0.000003415 45 1 0.000001276 -0.000000323 0.000005824 46 1 -0.000002412 0.000002478 -0.000004484 47 1 -0.000000531 0.000000310 -0.000001022 48 1 0.000000337 0.000001170 0.000001136 ------------------------------------------------------------------- Cartesian Forces: Max 0.000047737 RMS 0.000011423 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000031884 RMS 0.000005731 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= -6.16D-08 DEPred=-6.12D-08 R= 1.01D+00 Trust test= 1.01D+00 RLast= 2.70D-03 DXMaxT set to 3.53D-01 ITU= 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00125 0.00249 0.00363 0.00544 0.00689 Eigenvalues --- 0.00812 0.00892 0.01216 0.01488 0.01524 Eigenvalues --- 0.01610 0.01738 0.01761 0.02000 0.02032 Eigenvalues --- 0.02050 0.02111 0.02116 0.02137 0.02142 Eigenvalues --- 0.02153 0.02156 0.02163 0.02186 0.02193 Eigenvalues --- 0.02228 0.02241 0.02280 0.02285 0.02299 Eigenvalues --- 0.02359 0.02470 0.02473 0.02741 0.02904 Eigenvalues --- 0.03671 0.04647 0.04749 0.05086 0.05377 Eigenvalues --- 0.05500 0.05530 0.05642 0.05995 0.06312 Eigenvalues --- 0.06930 0.07915 0.08509 0.09457 0.12934 Eigenvalues --- 0.14994 0.15770 0.15977 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16006 0.16015 Eigenvalues --- 0.16021 0.16037 0.16090 0.16203 0.17236 Eigenvalues --- 0.17409 0.19018 0.19395 0.21695 0.22011 Eigenvalues --- 0.22503 0.22790 0.23404 0.23636 0.24005 Eigenvalues --- 0.24342 0.24515 0.24648 0.24909 0.24990 Eigenvalues --- 0.25004 0.25220 0.25478 0.25725 0.25955 Eigenvalues --- 0.26503 0.27022 0.28104 0.28680 0.29564 Eigenvalues --- 0.30988 0.31591 0.31941 0.33237 0.34572 Eigenvalues --- 0.34689 0.34821 0.34837 0.35001 0.35225 Eigenvalues --- 0.35356 0.35628 0.35637 0.35684 0.35767 Eigenvalues --- 0.35786 0.35843 0.35879 0.36128 0.36251 Eigenvalues --- 0.36393 0.38362 0.41034 0.41442 0.41907 Eigenvalues --- 0.42382 0.42763 0.43920 0.45090 0.45541 Eigenvalues --- 0.45888 0.46459 0.47003 0.47235 0.47464 Eigenvalues --- 0.47638 0.48191 0.48536 0.49412 0.50647 Eigenvalues --- 0.51353 0.52938 0.54047 0.54571 0.61503 Eigenvalues --- 0.62398 0.66024 1.31048 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-9.21707119D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. RFO-DIIS uses 6 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.70677 -0.40677 0.05583 -0.39600 -0.09518 RFO-DIIS coefs: 0.13535 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00086482 RMS(Int)= 0.00000032 Iteration 2 RMS(Cart)= 0.00000053 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33217 -0.00001 0.00021 -0.00011 0.00010 3.33227 R2 3.25468 -0.00001 -0.00004 -0.00001 -0.00005 3.25464 R3 2.58031 0.00000 0.00005 -0.00002 0.00003 2.58034 R4 2.56218 0.00003 -0.00018 0.00012 -0.00006 2.56212 R5 2.67978 0.00000 -0.00013 0.00006 -0.00006 2.67971 R6 1.84152 0.00000 -0.00003 0.00002 -0.00001 1.84151 R7 2.57187 0.00001 -0.00007 0.00003 -0.00004 2.57183 R8 2.75794 0.00001 -0.00002 0.00003 0.00001 2.75795 R9 2.54341 -0.00002 0.00009 -0.00007 0.00002 2.54343 R10 2.45067 -0.00000 -0.00004 0.00002 -0.00002 2.45065 R11 2.61321 0.00001 0.00004 0.00000 0.00004 2.61326 R12 2.50208 -0.00002 0.00000 -0.00002 -0.00002 2.50206 R13 2.50489 0.00001 -0.00003 0.00003 -0.00000 2.50489 R14 2.56596 0.00001 0.00003 0.00001 0.00004 2.56601 R15 2.18603 -0.00001 0.00003 -0.00001 0.00002 2.18605 R16 2.97209 -0.00001 0.00003 -0.00003 -0.00001 2.97208 R17 2.93636 -0.00000 0.00000 0.00000 0.00000 2.93636 R18 2.91746 0.00000 -0.00008 0.00007 -0.00002 2.91745 R19 2.90846 -0.00000 -0.00004 0.00002 -0.00002 2.90844 R20 2.85763 -0.00001 -0.00003 0.00000 -0.00003 2.85760 R21 2.06240 0.00001 -0.00002 0.00001 -0.00001 2.06239 R22 2.06034 0.00000 -0.00000 0.00001 0.00000 2.06034 R23 2.05541 0.00000 0.00001 -0.00001 -0.00000 2.05541 R24 2.63712 -0.00000 -0.00009 0.00005 -0.00005 2.63708 R25 2.64399 -0.00000 0.00006 -0.00001 0.00004 2.64403 R26 2.05808 -0.00000 0.00001 -0.00001 0.00001 2.05809 R27 2.06244 0.00001 -0.00001 0.00001 0.00000 2.06244 R28 2.06351 0.00000 0.00000 0.00000 0.00001 2.06352 R29 2.61727 0.00002 -0.00002 0.00003 0.00001 2.61729 R30 2.63226 0.00001 -0.00006 0.00003 -0.00003 2.63223 R31 2.04332 -0.00000 0.00000 -0.00000 -0.00000 2.04331 R32 2.59409 0.00000 -0.00002 0.00001 -0.00001 2.59408 R33 2.78567 -0.00001 -0.00001 -0.00001 -0.00002 2.78565 R34 2.61702 -0.00002 0.00003 -0.00005 -0.00002 2.61701 R35 2.04418 -0.00000 0.00001 -0.00000 0.00000 2.04418 R36 2.61515 -0.00000 0.00008 -0.00003 0.00004 2.61519 R37 2.04516 -0.00000 0.00001 -0.00001 0.00000 2.04516 R38 2.03891 0.00001 -0.00001 0.00001 -0.00000 2.03891 R39 2.03740 0.00000 -0.00001 0.00001 -0.00000 2.03740 R40 2.65571 -0.00001 0.00002 -0.00001 0.00001 2.65571 R41 2.65406 -0.00002 0.00000 -0.00001 -0.00001 2.65405 R42 2.03947 0.00000 -0.00001 0.00001 -0.00000 2.03947 R43 2.61854 0.00000 0.00004 -0.00001 0.00002 2.61857 R44 2.04596 0.00001 -0.00003 0.00002 -0.00001 2.04595 R45 2.62156 0.00001 -0.00001 0.00001 0.00001 2.62157 R46 2.04377 0.00000 0.00000 0.00000 0.00001 2.04378 R47 2.65370 -0.00001 -0.00001 -0.00000 -0.00001 2.65369 R48 2.04613 -0.00000 -0.00002 0.00001 -0.00001 2.04611 R49 2.65059 -0.00001 0.00002 -0.00001 0.00001 2.65060 R50 2.04637 -0.00000 -0.00002 0.00000 -0.00001 2.04635 R51 2.69925 0.00001 -0.00002 0.00002 -0.00001 2.69924 A1 1.55845 0.00000 -0.00006 0.00004 -0.00002 1.55843 A2 1.88975 0.00001 -0.00000 0.00003 0.00002 1.88978 A3 2.10521 -0.00002 0.00006 -0.00006 -0.00000 2.10521 A4 1.90534 0.00001 -0.00006 0.00008 0.00002 1.90536 A5 2.27263 0.00000 0.00000 -0.00002 -0.00002 2.27262 A6 1.96611 0.00000 -0.00000 0.00002 0.00001 1.96612 A7 1.79759 -0.00000 0.00004 -0.00004 -0.00000 1.79759 A8 1.79836 0.00000 -0.00006 0.00003 -0.00002 1.79834 A9 1.87093 0.00000 0.00005 -0.00003 0.00002 1.87095 A10 1.90238 -0.00001 0.00016 -0.00013 0.00003 1.90241 A11 1.92575 0.00000 -0.00001 0.00003 0.00001 1.92576 A12 1.92211 0.00000 -0.00008 0.00003 -0.00005 1.92206 A13 1.90751 -0.00000 -0.00006 0.00007 0.00001 1.90751 A14 1.93415 0.00000 -0.00005 0.00004 -0.00002 1.93413 A15 1.94895 -0.00001 -0.00000 -0.00000 -0.00000 1.94895 A16 1.98182 -0.00000 0.00000 -0.00000 -0.00000 1.98182 A17 1.85356 0.00001 -0.00010 0.00009 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0.00000 -3.14159 D97 3.14133 -0.00000 0.00007 -0.00008 -0.00001 3.14132 D98 -0.00078 -0.00000 0.00001 -0.00001 0.00000 -0.00078 D99 -0.00254 -0.00000 0.00002 -0.00003 -0.00001 -0.00256 D100 3.13853 0.00000 -0.00004 0.00004 -0.00000 3.13852 D101 -3.13622 -0.00000 -0.00011 0.00003 -0.00008 -3.13631 D102 0.01245 -0.00000 -0.00018 0.00002 -0.00017 0.01229 D103 0.00435 -0.00000 -0.00003 -0.00005 -0.00008 0.00426 D104 -3.13016 -0.00000 -0.00011 -0.00006 -0.00017 -3.13033 D105 3.13712 0.00000 0.00009 -0.00002 0.00007 3.13719 D106 -0.00319 -0.00000 0.00010 -0.00004 0.00006 -0.00313 D107 -0.00347 0.00000 0.00002 0.00005 0.00007 -0.00340 D108 3.13940 0.00000 0.00003 0.00004 0.00007 3.13947 D109 -0.00234 0.00000 0.00002 0.00001 0.00003 -0.00230 D110 -3.14023 0.00000 -0.00001 0.00000 -0.00001 -3.14024 D111 3.13229 0.00000 0.00010 0.00002 0.00012 3.13241 D112 -0.00560 0.00000 0.00007 0.00001 0.00008 -0.00552 D113 0.00059 -0.00000 0.00001 -0.00002 -0.00001 0.00059 D114 -3.13993 -0.00000 -0.00001 -0.00002 -0.00003 -3.13996 D115 3.14090 0.00000 -0.00000 -0.00000 -0.00000 3.14089 D116 0.00037 -0.00000 -0.00002 -0.00000 -0.00002 0.00035 D117 -0.00063 0.00000 0.00000 0.00003 0.00003 -0.00060 D118 3.14156 0.00000 -0.00001 0.00001 0.00001 3.14157 D119 3.13728 0.00000 0.00003 0.00004 0.00007 3.13735 D120 -0.00372 0.00000 0.00002 0.00002 0.00005 -0.00367 D121 0.00149 -0.00000 -0.00002 -0.00002 -0.00004 0.00145 D122 -3.14070 -0.00000 -0.00001 -0.00001 -0.00002 -3.14072 D123 -3.14117 -0.00000 0.00000 -0.00002 -0.00002 -3.14119 D124 -0.00017 -0.00000 0.00001 -0.00001 -0.00000 -0.00017 Item Value Threshold Converged? Maximum Force 0.000032 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.005524 0.001800 NO RMS Displacement 0.000865 0.001200 YES Predicted change in Energy=-4.242375D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746022 -1.704043 2.557050 2 9 0 -3.577773 -1.128701 1.757396 3 9 0 -7.062020 -1.204991 -1.384055 4 8 0 -0.921007 0.292122 -1.312314 5 7 0 -2.136375 2.081663 0.700846 6 7 0 1.560370 -1.014309 0.220574 7 7 0 -1.825664 2.805272 -0.409127 8 7 0 -3.449507 3.837284 0.766352 9 7 0 8.709521 0.923752 -1.612292 10 6 0 -1.587415 -0.203669 -0.162995 11 6 0 -0.888365 -1.555795 0.232793 12 6 0 -1.445075 0.829096 0.989222 13 6 0 -3.074624 -0.471732 -0.478932 14 6 0 -0.808029 -2.524504 -0.960487 15 6 0 0.481588 -1.370885 0.845755 16 6 0 -3.991567 -0.919110 0.473138 17 6 0 -3.577885 -0.285075 -1.771038 18 6 0 2.665931 -0.968005 1.049992 19 6 0 -5.326697 -1.172578 0.205863 20 6 0 -4.911402 -0.525066 -2.094068 21 6 0 -3.106361 2.716263 1.384892 22 6 0 2.410290 -1.309691 2.354707 23 6 0 -5.759699 -0.965111 -1.093100 24 6 0 3.970495 -0.569842 0.490921 25 6 0 -2.642424 3.844017 -0.325613 26 6 0 5.147361 -0.625582 1.256996 27 6 0 4.056326 -0.120609 -0.836989 28 6 0 6.366809 -0.242607 0.721832 29 6 0 5.271947 0.264340 -1.383441 30 6 0 6.438393 0.207018 -0.606587 31 6 0 7.693071 0.602910 -1.162750 32 1 0 -1.517284 -2.010526 1.000109 33 1 0 -0.386787 1.050694 1.129390 34 1 0 -1.851836 0.443161 1.921228 35 1 0 -0.170342 -2.118537 -1.744498 36 1 0 -1.800516 -2.710810 -1.374502 37 1 0 -0.391125 -3.478753 -0.631871 38 1 0 -1.090419 1.249751 -1.374494 39 1 0 -2.897231 0.049676 -2.541627 40 1 0 -5.996177 -1.516738 0.982714 41 1 0 -5.283822 -0.376393 -3.099289 42 1 0 -3.519368 2.337937 2.307070 43 1 0 3.087211 -1.349574 3.192909 44 1 0 -2.650054 4.624031 -1.071456 45 1 0 5.118128 -0.976963 2.280641 46 1 0 3.156825 -0.075792 -1.435801 47 1 0 7.265245 -0.292292 1.324083 48 1 0 5.322919 0.610115 -2.408369 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434599 0.000000 3 F 8.760529 4.691961 0.000000 4 O 4.662150 4.301194 6.321276 0.000000 5 N 5.107375 3.674284 6.277808 2.955062 0.000000 6 N 2.568661 5.364273 8.772502 3.195894 4.845785 7 N 5.978770 4.820773 6.667242 2.819588 1.360952 8 N 7.177420 5.065533 6.564985 4.825178 2.193356 9 N 9.365150 12.905230 15.916191 9.655880 11.150105 10 C 3.885190 2.916353 5.697800 1.418042 2.504061 11 C 2.845237 3.120855 6.391499 2.408987 3.873977 12 C 3.698078 2.995240 6.428065 2.420756 1.459445 13 C 5.033201 2.384518 4.154063 2.432297 2.965133 14 C 3.932085 4.123910 6.405695 2.840762 5.073589 15 C 1.763364 4.167512 7.868010 3.064331 4.335298 16 C 5.234841 1.365456 3.599801 3.752768 3.535283 17 C 6.280286 3.627885 3.624251 2.757279 3.713436 18 C 2.549318 6.285705 10.030642 4.475996 5.699520 19 C 6.533640 2.338357 2.353770 4.884702 4.584020 20 C 7.418176 4.120281 2.364650 4.147552 4.723066 21 C 5.979458 3.891625 6.220172 4.234047 1.345923 22 C 1.722279 6.020502 10.184004 5.206763 5.908358 23 C 7.496268 3.593451 1.355815 5.004162 5.062564 24 C 3.994061 7.674154 11.208717 5.284074 6.660962 25 C 7.111419 5.471904 6.793055 4.068515 2.101332 26 C 4.714340 8.753942 12.505193 6.653467 7.790462 27 C 4.998487 8.125673 11.184488 5.016983 6.750147 28 C 6.090736 10.037543 13.626972 7.585245 8.815146 29 C 6.315536 9.493312 12.421178 6.193424 7.907601 30 C 6.787034 10.377675 13.596300 7.393650 8.874138 31 C 8.210994 11.771052 14.867083 8.620979 10.113244 32 H 2.764155 2.365738 6.089106 3.317384 4.149559 33 H 3.303036 3.914914 7.480926 2.612038 2.075477 34 H 3.429814 2.340182 6.386494 3.368242 2.062761 35 H 4.417560 4.985341 6.961300 2.561554 5.242773 36 H 4.791194 3.933255 5.472751 3.129697 5.233323 37 H 3.822553 4.624507 7.087779 3.868239 5.978316 38 H 5.249233 4.653246 6.456459 0.974484 2.468428 39 H 6.507329 4.509247 4.501069 2.339968 3.901474 40 H 6.926101 2.568926 2.614345 5.856320 5.284507 41 H 8.373520 5.202303 2.605876 4.761759 5.512666 42 H 5.881636 3.510432 6.223112 4.902732 2.135018 43 H 2.451760 6.821400 11.134468 6.249641 6.728270 44 H 8.046360 6.477422 7.317148 4.670445 3.141426 45 H 4.440761 8.712950 12.721556 7.140802 8.029866 46 H 4.940246 7.527280 10.281175 4.096257 6.102281 47 H 6.783326 10.883859 14.609501 8.620142 9.716714 48 H 7.138536 9.979950 12.559082 6.347367 8.214240 6 7 8 9 10 6 N 0.000000 7 N 5.143049 0.000000 8 N 6.995334 2.254699 0.000000 9 N 7.630586 10.769301 12.727474 0.000000 10 C 3.273044 3.028377 4.545368 10.459371 0.000000 11 C 2.507920 4.506605 5.994116 10.083249 1.572757 12 C 3.608554 2.450612 3.621686 10.482970 1.553856 13 C 4.718778 3.507639 4.500988 11.920485 1.543847 14 C 3.047114 5.453997 7.101530 10.143918 2.574823 15 C 1.296831 4.933398 6.525705 8.888546 2.580842 16 C 5.558495 4.397789 4.796153 13.002416 2.587754 17 C 5.558774 3.804645 4.842383 12.347746 2.560156 18 C 1.382875 6.044921 7.782662 6.869606 4.488486 19 C 6.888901 5.334672 5.379284 14.307890 3.880343 20 C 6.890629 4.842722 5.417494 13.706230 3.857619 21 C 6.086969 2.206040 1.325529 12.321172 3.637191 22 C 2.316061 6.520353 7.959361 7.772108 4.852191 23 C 7.437176 5.491834 5.644249 14.601223 4.341986 24 C 2.465632 6.767344 8.634527 5.395618 5.608214 25 C 6.447103 1.324033 1.357872 11.791953 4.186078 26 C 3.753903 7.947944 9.698662 4.829310 6.895767 27 C 2.854283 6.583438 8.635574 4.831564 5.684451 28 C 4.893734 8.813923 10.630501 3.506683 8.003382 29 C 4.240708 7.601428 9.667021 3.507722 6.982791 30 C 5.096169 8.665134 10.622352 2.585184 8.048542 31 C 6.491456 9.799217 11.761787 1.156806 9.368965 32 H 3.327473 5.027221 6.163198 10.955463 2.149991 33 H 2.980203 2.741522 4.156577 9.501356 2.164531 34 H 4.081617 3.318253 3.925093 11.147152 2.198248 35 H 2.841864 5.363506 7.247696 9.387491 2.859365 36 H 4.088758 5.599977 7.083781 11.123285 2.792654 37 H 3.257066 6.449534 8.051902 10.157019 3.518115 38 H 3.833652 1.972857 4.104126 9.808244 1.956313 39 H 5.350890 3.645425 5.059022 11.676660 2.727213 40 H 7.611485 6.165239 5.932781 15.131015 4.740673 41 H 7.633570 5.414686 6.005245 14.132063 4.723884 42 H 6.433876 3.234928 2.150984 12.919251 4.036511 43 H 3.358336 7.373855 8.690244 7.737463 5.867480 44 H 7.154572 2.103850 2.153053 11.959286 5.026051 45 H 4.111315 8.352029 9.943561 5.627233 7.178694 46 H 2.484564 5.846348 7.987819 5.644703 4.913675 47 H 5.855308 9.759279 11.496536 3.490988 8.977129 48 H 4.868970 7.740667 9.871622 3.493019 7.311407 11 12 13 14 15 11 C 0.000000 12 C 2.563165 0.000000 13 C 2.541942 2.550110 0.000000 14 C 1.539080 3.931136 3.095678 0.000000 15 C 1.512179 2.927888 3.899988 2.501291 0.000000 16 C 3.176948 3.131644 1.395482 3.842849 4.511326 17 C 3.586584 3.661870 1.399161 3.652963 4.950344 18 C 3.694095 4.487052 5.961365 4.305010 2.230556 19 C 4.454926 4.437042 2.456005 4.858646 5.846790 20 C 4.760410 4.832790 2.446480 4.703236 6.200186 21 C 4.949477 2.545158 3.692988 6.184559 5.465238 22 C 3.929912 4.615495 6.230246 4.777432 2.449607 23 C 5.082991 5.115783 2.798259 5.193105 6.548089 24 C 4.964601 5.615490 7.112239 5.362982 3.597229 25 C 5.704954 3.500312 4.340045 6.657787 6.190860 26 C 6.192276 6.756331 8.404651 6.632481 4.742788 27 C 5.258723 5.873874 7.148562 5.427330 4.144101 28 C 7.389261 7.889586 9.520241 7.714632 5.993680 29 C 6.623787 7.146108 8.427644 6.702435 5.530896 30 C 7.582444 8.067382 9.538055 7.752231 6.331082 31 C 8.958158 9.390838 10.842772 9.060371 7.741799 32 H 1.091372 2.840561 2.642112 2.147359 2.104389 33 H 2.801652 1.090287 3.482664 4.162580 2.588159 34 H 2.788353 1.087674 2.844821 4.266245 3.145198 35 H 2.177594 4.217429 3.570501 1.089094 2.773699 36 H 2.179330 4.271354 2.727429 1.091398 3.454409 37 H 2.166255 4.721898 4.033203 1.091965 2.718109 38 H 3.239642 2.426908 2.775357 3.807380 3.777358 39 H 3.782920 3.896556 2.134958 3.673033 4.990868 40 H 5.162717 5.120109 3.429857 5.631031 6.480854 41 H 5.640372 5.736297 3.428690 5.405699 7.056368 42 H 5.136726 2.883750 3.981689 6.455356 5.647871 43 H 4.960849 5.490396 7.226425 5.814125 3.506973 44 H 6.557047 4.483292 5.147636 7.382881 7.030071 45 H 6.372338 6.928581 8.659774 6.929583 4.869453 46 H 4.619327 5.279871 6.316908 4.684248 3.746953 47 H 8.322783 8.788589 10.497426 8.682153 6.885504 48 H 7.088509 7.576102 8.684000 7.036385 6.160533 16 17 18 19 20 16 C 0.000000 17 C 2.368430 0.000000 18 C 6.682622 6.885481 0.000000 19 C 1.385010 2.784625 8.039683 0.000000 20 C 2.755343 1.392915 8.215673 2.425164 0.000000 21 C 3.851081 4.380669 6.856045 4.630668 5.086016 22 C 6.684058 7.343694 1.372727 8.031021 8.603162 23 C 2.362522 2.383770 8.693912 1.384861 1.383902 24 C 7.969740 7.885151 1.474104 9.321069 9.250528 25 C 5.014536 4.473672 7.295648 5.714368 5.231117 26 C 9.177179 9.242016 2.513484 10.540872 10.602757 27 C 8.192840 7.692898 2.492384 9.499226 9.064435 28 C 10.383422 10.252470 3.785550 11.741769 11.627859 29 C 9.521562 8.875337 3.772478 10.813041 10.238591 30 C 10.545996 10.095738 4.284437 11.873529 11.470239 31 C 11.896363 11.322234 5.712805 13.211351 12.689067 32 H 2.755171 3.860377 4.311453 3.980529 4.827065 33 H 4.159956 4.514407 3.660675 5.495320 5.774586 34 H 2.920821 4.140338 4.812553 4.198541 5.140137 35 H 4.578023 3.869578 4.144556 5.593455 5.013880 36 H 3.380040 3.033228 5.372587 4.159046 3.869478 37 H 4.553680 4.653248 4.298617 5.511816 5.594210 38 H 4.066247 2.949649 4.990665 5.129450 4.274070 39 H 3.350362 1.081275 6.699566 3.865864 2.141850 40 H 2.152972 3.866300 8.679732 1.081734 3.409800 41 H 3.837538 2.163980 8.986941 3.399967 1.082252 42 H 3.767577 4.849184 7.125126 4.472720 5.431810 43 H 7.595495 8.378390 2.217016 8.930152 9.623395 44 H 5.908625 5.044761 8.001944 6.511270 5.715998 45 H 9.287462 9.618495 2.743692 10.650696 10.951427 46 H 7.446794 6.746296 2.686297 8.710232 8.107494 47 H 11.306318 11.276227 4.656758 12.672107 12.649453 48 H 9.869208 8.968382 4.637921 11.109749 10.301881 21 22 23 24 25 21 C 0.000000 22 C 6.897991 0.000000 23 C 5.170413 8.874392 0.000000 24 C 7.853634 2.540731 9.866208 0.000000 25 C 2.100688 7.699009 5.782227 7.992470 0.000000 26 C 8.905516 3.027298 11.162536 1.405344 9.119360 27 C 8.018022 3.782892 9.855614 1.404465 7.800834 28 C 9.946633 4.411235 12.282841 2.429551 9.948061 29 C 9.158146 4.963910 11.103741 2.429582 8.750449 30 C 10.068000 5.224488 12.263932 2.810437 9.786110 31 C 11.295329 6.628598 13.544023 4.238814 10.864070 32 H 5.001576 4.213305 4.844843 5.696539 6.107303 33 H 3.199294 3.859593 6.153952 4.692514 3.873962 34 H 2.651129 4.628835 5.132329 6.080419 4.152005 35 H 6.464409 4.910944 5.744182 4.953997 6.608818 36 H 6.226766 5.796639 4.336102 6.431806 6.691392 37 H 7.058191 4.633832 5.945815 5.361544 7.667144 38 H 3.718722 5.719496 5.175614 5.692411 3.199858 39 H 4.750997 7.347907 3.364780 7.532982 4.401439 40 H 5.141117 8.520207 2.160838 10.023624 6.457327 41 H 5.866322 9.477155 2.144257 9.928214 5.699309 42 H 1.078943 6.961918 5.243126 8.237210 3.157265 43 H 7.626289 1.078144 9.837962 2.947696 8.496005 44 H 3.143476 8.517906 6.396005 8.558564 1.079242 45 H 9.060050 2.729208 11.389003 2.164695 9.500556 46 H 7.414808 4.055585 8.967315 2.149047 7.087221 47 H 10.799319 5.066347 13.264412 3.409775 10.862432 48 H 9.480372 5.903893 11.271011 3.409873 8.845489 26 27 28 29 30 26 C 0.000000 27 C 2.414566 0.000000 28 C 1.385685 2.789827 0.000000 29 C 2.789156 1.387274 2.426498 0.000000 30 C 2.415145 2.415506 1.404273 1.402635 0.000000 31 C 3.720887 3.722299 2.454693 2.454623 1.428378 32 H 6.811869 6.165374 8.084670 7.546521 8.413784 33 H 5.783856 4.997984 6.888381 6.241309 7.092847 34 H 7.111412 6.544614 8.333964 7.855005 8.670266 35 H 6.286163 4.762354 7.234379 5.952056 7.097776 36 H 7.716603 6.426559 8.785889 7.672765 8.773998 37 H 6.510241 5.576650 7.614120 6.829786 7.760661 38 H 7.025063 5.353109 7.888723 6.438230 7.639370 39 H 8.921938 7.161477 9.826394 8.253662 9.535356 40 H 11.182479 10.310835 12.431206 11.650817 12.653685 41 H 11.307029 9.613626 12.261976 10.713493 11.998511 42 H 9.219398 8.562750 10.339665 9.757402 10.591846 43 H 2.918243 4.323148 4.252924 5.321726 5.299959 44 H 9.683998 8.218401 10.402108 9.047781 10.115630 45 H 1.082669 3.402996 2.127997 3.871691 3.388362 46 H 3.393473 1.081520 3.871330 2.142935 3.396508 47 H 2.144997 3.872578 1.082757 3.407897 2.158814 48 H 3.872037 2.146498 3.408078 1.082883 2.157126 31 32 33 34 35 31 C 0.000000 32 H 9.815225 0.000000 33 H 8.410619 3.265854 0.000000 34 H 10.032033 2.642151 1.772702 0.000000 35 H 8.341341 3.059213 4.283702 4.777788 0.000000 36 H 10.057523 2.491866 4.734662 4.562018 1.773457 37 H 9.071716 2.467242 4.859830 4.902387 1.771121 38 H 8.809820 4.055904 2.608477 3.477373 3.511240 39 H 10.694011 4.323492 4.558589 4.600517 3.573862 40 H 14.017540 4.506064 6.170776 4.679484 6.460666 41 H 13.157088 5.801919 6.625651 6.136431 5.569399 42 H 11.864600 4.962421 3.585664 2.553373 6.891396 43 H 6.633092 5.142626 4.699793 5.406039 5.964976 44 H 11.097656 7.042152 4.768106 5.203171 7.215552 45 H 4.580750 6.836424 5.978366 7.122242 6.743356 46 H 4.594858 5.614637 4.517340 6.051912 3.916394 47 H 2.677454 8.954892 7.771429 9.166168 8.248595 48 H 2.677543 8.079224 6.731314 8.381551 6.169456 36 37 38 39 40 36 H 0.000000 37 H 1.768508 0.000000 38 H 4.023715 4.837277 0.000000 39 H 3.191433 4.730491 2.463118 0.000000 40 H 4.958412 6.154104 6.105436 4.947534 0.000000 41 H 4.534072 6.296926 4.817042 2.487637 4.297741 42 H 6.480608 7.228912 4.542891 5.397505 4.769384 43 H 6.826718 5.591168 6.713437 8.405733 9.349911 44 H 7.390091 8.423248 3.729620 4.811156 7.288704 45 H 8.014607 6.715173 7.540843 9.410326 11.202845 46 H 5.614473 4.981405 4.449708 6.155501 9.576168 47 H 9.763176 8.520522 8.915005 10.878261 13.322204 48 H 7.927216 7.247419 6.527552 8.240310 12.006035 41 42 43 44 45 41 H 0.000000 42 H 6.301556 0.000000 43 H 10.517272 7.617698 0.000000 44 H 6.004422 4.170896 9.315845 0.000000 45 H 11.726248 9.251788 2.257365 10.146543 0.000000 46 H 8.608256 8.025380 4.801283 7.479367 4.297762 47 H 13.306103 11.144157 4.697480 11.323514 2.448242 48 H 10.674902 10.168912 6.341379 9.025916 4.954551 46 47 48 46 H 0.000000 47 H 4.954083 0.000000 48 H 2.471502 4.303274 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): 0.2703102 0.0616751 0.0586918 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 3073.6927782703 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 : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-115195.chk" B after Tr= 0.000023 -0.000051 -0.000048 Rot= 1.000000 -0.000039 -0.000002 0.000001 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= 42797187. Iteration 1 A*A^-1 deviation from unit magnitude is 1.15D-14 for 1098. Iteration 1 A*A^-1 deviation from orthogonality is 2.62D-15 for 1459 727. Iteration 1 A^-1*A deviation from unit magnitude is 1.15D-14 for 1098. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-15 for 2747 1913. Error on total polarization charges = 0.01880 SCF Done: E(RB3LYP) = -1795.82154744 A.U. after 9 cycles NFock= 9 Conv=0.50D-08 -V/T= 2.0034 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000006081 0.000006776 -0.000027080 2 9 -0.000000925 -0.000000408 -0.000001997 3 9 -0.000046770 -0.000007234 -0.000008801 4 8 -0.000004174 0.000001709 -0.000014009 5 7 -0.000018355 0.000031883 0.000048891 6 7 0.000003183 0.000003420 0.000015621 7 7 0.000000162 0.000008047 -0.000007079 8 7 0.000013244 0.000008210 -0.000005166 9 7 -0.000024304 -0.000004239 0.000008524 10 6 0.000004047 -0.000029514 0.000028700 11 6 -0.000002288 0.000025145 -0.000006165 12 6 0.000001534 -0.000006186 -0.000019476 13 6 -0.000001976 0.000003318 -0.000028788 14 6 -0.000000470 -0.000004959 0.000003184 15 6 0.000001829 -0.000005234 0.000011798 16 6 0.000014702 -0.000001185 0.000014444 17 6 0.000011043 0.000003375 0.000011145 18 6 0.000006938 0.000011524 -0.000006250 19 6 -0.000038430 -0.000003420 -0.000017228 20 6 -0.000032928 -0.000008664 -0.000001498 21 6 0.000010979 -0.000042932 -0.000015133 22 6 -0.000003850 -0.000013319 0.000006824 23 6 0.000080531 0.000012444 0.000023014 24 6 -0.000001064 -0.000003991 -0.000008774 25 6 -0.000001139 -0.000002121 -0.000006842 26 6 0.000002930 0.000010408 -0.000014290 27 6 -0.000004782 -0.000006631 0.000009429 28 6 -0.000022109 -0.000002262 -0.000010984 29 6 0.000008959 -0.000001986 0.000011938 30 6 -0.000001448 0.000002073 -0.000000361 31 6 0.000034579 0.000009403 -0.000016415 32 1 0.000003345 -0.000012171 0.000008159 33 1 0.000001225 0.000003009 0.000001811 34 1 -0.000000124 -0.000002578 0.000002065 35 1 -0.000001158 0.000001207 0.000001570 36 1 -0.000004799 0.000000660 -0.000005044 37 1 0.000000716 -0.000002617 -0.000006140 38 1 0.000005219 0.000011258 -0.000000849 39 1 0.000002492 0.000002265 0.000002404 40 1 0.000005483 -0.000000806 0.000001873 41 1 0.000003538 0.000001797 0.000003642 42 1 -0.000003298 0.000000454 0.000007622 43 1 0.000005241 -0.000002778 -0.000002158 44 1 -0.000003102 0.000004814 0.000003512 45 1 0.000000015 -0.000002359 0.000009059 46 1 -0.000000759 0.000001728 -0.000002410 47 1 0.000002824 0.000000218 0.000000673 48 1 -0.000000424 0.000002449 -0.000002965 ------------------------------------------------------------------- Cartesian Forces: Max 0.000080531 RMS 0.000014342 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000048118 RMS 0.000006549 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= -5.66D-08 DEPred=-4.24D-08 R= 1.33D+00 Trust test= 1.33D+00 RLast= 3.37D-03 DXMaxT set to 3.53D-01 ITU= 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00105 0.00254 0.00369 0.00389 0.00664 Eigenvalues --- 0.00803 0.00892 0.01215 0.01490 0.01522 Eigenvalues --- 0.01664 0.01759 0.01777 0.02029 0.02031 Eigenvalues --- 0.02050 0.02111 0.02116 0.02139 0.02142 Eigenvalues --- 0.02153 0.02156 0.02163 0.02186 0.02193 Eigenvalues --- 0.02228 0.02241 0.02280 0.02284 0.02298 Eigenvalues --- 0.02359 0.02470 0.02480 0.02901 0.03221 Eigenvalues --- 0.03763 0.04754 0.04854 0.05131 0.05414 Eigenvalues --- 0.05504 0.05581 0.05648 0.05990 0.06338 Eigenvalues --- 0.06923 0.07922 0.08633 0.09432 0.12834 Eigenvalues --- 0.14874 0.15808 0.15981 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16002 0.16009 0.16016 Eigenvalues --- 0.16021 0.16070 0.16085 0.16292 0.17271 Eigenvalues --- 0.17467 0.19052 0.19442 0.21961 0.22236 Eigenvalues --- 0.22616 0.22869 0.23561 0.23738 0.23995 Eigenvalues --- 0.24383 0.24443 0.24804 0.24946 0.24993 Eigenvalues --- 0.25027 0.25255 0.25552 0.25746 0.25959 Eigenvalues --- 0.26874 0.27066 0.28475 0.28722 0.29674 Eigenvalues --- 0.31005 0.31672 0.32304 0.33263 0.34577 Eigenvalues --- 0.34701 0.34799 0.34860 0.35011 0.35255 Eigenvalues --- 0.35327 0.35629 0.35644 0.35696 0.35780 Eigenvalues --- 0.35793 0.35846 0.35901 0.36125 0.36255 Eigenvalues --- 0.36416 0.38483 0.41064 0.41448 0.42013 Eigenvalues --- 0.42670 0.43451 0.43992 0.45140 0.45634 Eigenvalues --- 0.46402 0.46665 0.47003 0.47193 0.47447 Eigenvalues --- 0.47917 0.48383 0.48572 0.49028 0.50672 Eigenvalues --- 0.51621 0.52864 0.54219 0.58291 0.61363 Eigenvalues --- 0.62971 0.68173 1.33896 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-9.46824722D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.05172 -0.51420 -0.53752 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00121812 RMS(Int)= 0.00000065 Iteration 2 RMS(Cart)= 0.00000111 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33227 -0.00002 0.00017 -0.00008 0.00008 3.33236 R2 3.25464 0.00000 -0.00007 0.00001 -0.00006 3.25457 R3 2.58034 -0.00000 0.00005 -0.00002 0.00003 2.58037 R4 2.56212 0.00005 -0.00011 0.00009 -0.00002 2.56210 R5 2.67971 0.00002 -0.00011 0.00006 -0.00005 2.67966 R6 1.84151 0.00001 -0.00002 0.00002 0.00000 1.84151 R7 2.57183 0.00002 -0.00006 0.00003 -0.00004 2.57179 R8 2.75795 0.00001 0.00001 0.00002 0.00003 2.75798 R9 2.54343 -0.00003 0.00003 -0.00004 -0.00001 2.54342 R10 2.45065 -0.00000 -0.00003 0.00001 -0.00002 2.45064 R11 2.61326 -0.00000 0.00007 -0.00002 0.00005 2.61331 R12 2.50206 -0.00001 -0.00003 0.00000 -0.00003 2.50203 R13 2.50489 0.00001 -0.00001 0.00002 0.00001 2.50490 R14 2.56601 -0.00001 0.00007 -0.00002 0.00005 2.56605 R15 2.18605 -0.00003 0.00003 -0.00002 0.00001 2.18606 R16 2.97208 -0.00001 0.00000 -0.00004 -0.00004 2.97204 R17 2.93636 0.00000 0.00000 0.00001 0.00001 2.93637 R18 2.91745 0.00000 -0.00003 0.00000 -0.00002 2.91742 R19 2.90844 0.00001 -0.00003 0.00002 -0.00001 2.90843 R20 2.85760 0.00000 -0.00004 0.00001 -0.00003 2.85757 R21 2.06239 0.00001 -0.00002 0.00002 0.00000 2.06240 R22 2.06034 0.00000 0.00000 -0.00000 0.00000 2.06035 R23 2.05541 0.00000 -0.00000 0.00001 0.00000 2.05541 R24 2.63708 0.00001 -0.00007 0.00002 -0.00005 2.63703 R25 2.64403 -0.00001 0.00007 -0.00003 0.00004 2.64407 R26 2.05809 -0.00000 0.00001 -0.00000 0.00001 2.05810 R27 2.06244 0.00001 0.00000 0.00001 0.00001 2.06245 R28 2.06352 0.00000 0.00001 -0.00000 0.00001 2.06352 R29 2.61729 0.00001 0.00001 0.00002 0.00003 2.61732 R30 2.63223 0.00001 -0.00005 0.00003 -0.00002 2.63220 R31 2.04331 0.00000 -0.00001 0.00000 -0.00000 2.04331 R32 2.59408 0.00001 -0.00002 0.00001 -0.00001 2.59407 R33 2.78565 -0.00000 -0.00003 -0.00000 -0.00003 2.78562 R34 2.61701 -0.00002 -0.00002 -0.00002 -0.00004 2.61697 R35 2.04418 -0.00000 0.00000 -0.00000 -0.00000 2.04418 R36 2.61519 -0.00001 0.00007 -0.00003 0.00004 2.61524 R37 2.04516 -0.00000 0.00001 -0.00001 -0.00000 2.04516 R38 2.03891 0.00001 -0.00000 0.00001 0.00000 2.03891 R39 2.03740 0.00000 -0.00001 0.00000 -0.00000 2.03739 R40 2.65571 -0.00001 0.00002 -0.00001 0.00001 2.65572 R41 2.65405 -0.00001 -0.00001 -0.00001 -0.00001 2.65404 R42 2.03947 0.00000 -0.00001 0.00000 -0.00000 2.03947 R43 2.61857 -0.00001 0.00004 -0.00002 0.00002 2.61858 R44 2.04595 0.00001 -0.00002 0.00002 -0.00000 2.04595 R45 2.62157 0.00001 0.00000 0.00001 0.00001 2.62158 R46 2.04378 0.00000 0.00001 -0.00000 0.00001 2.04378 R47 2.65369 -0.00001 -0.00002 -0.00000 -0.00002 2.65367 R48 2.04611 0.00000 -0.00002 0.00001 -0.00001 2.04611 R49 2.65060 -0.00001 0.00001 -0.00001 0.00000 2.65060 R50 2.04635 0.00000 -0.00002 0.00001 -0.00001 2.04634 R51 2.69924 0.00001 -0.00002 0.00002 -0.00000 2.69924 A1 1.55843 0.00001 -0.00003 0.00002 -0.00001 1.55842 A2 1.88978 0.00001 0.00002 0.00003 0.00005 1.88983 A3 2.10521 -0.00001 0.00001 -0.00001 -0.00001 2.10520 A4 1.90536 0.00000 0.00002 -0.00001 0.00001 1.90537 A5 2.27262 0.00000 -0.00003 0.00002 -0.00001 2.27261 A6 1.96612 0.00001 0.00001 0.00000 0.00002 1.96614 A7 1.79759 0.00000 0.00000 0.00000 0.00000 1.79759 A8 1.79834 0.00001 -0.00003 -0.00000 -0.00003 1.79830 A9 1.87095 0.00000 0.00003 0.00001 0.00003 1.87098 A10 1.90241 -0.00000 0.00004 0.00005 0.00009 1.90250 A11 1.92576 -0.00000 0.00001 -0.00001 -0.00000 1.92576 A12 1.92206 0.00000 -0.00007 0.00001 -0.00007 1.92199 A13 1.90751 0.00000 0.00002 -0.00002 0.00000 1.90752 A14 1.93413 -0.00000 -0.00002 -0.00003 -0.00005 1.93408 A15 1.94895 -0.00001 0.00001 -0.00001 -0.00001 1.94894 A16 1.98182 -0.00000 -0.00001 0.00002 0.00001 1.98183 A17 1.85355 0.00001 -0.00003 0.00004 0.00001 1.85357 A18 1.92192 0.00001 -0.00003 0.00004 0.00002 1.92194 A19 1.88908 -0.00000 -0.00000 -0.00003 -0.00003 1.88905 A20 1.86296 -0.00001 0.00006 -0.00006 0.00000 1.86296 A21 1.96116 0.00001 -0.00002 0.00005 0.00003 1.96119 A22 1.88676 -0.00001 -0.00003 0.00000 -0.00002 1.88674 A23 1.87203 -0.00000 0.00004 -0.00004 0.00000 1.87203 A24 1.89582 0.00000 0.00005 0.00003 0.00008 1.89590 A25 1.94475 -0.00001 -0.00002 -0.00004 -0.00006 1.94469 A26 1.90176 0.00000 -0.00002 -0.00001 -0.00003 1.90173 A27 2.15199 -0.00001 0.00012 -0.00007 0.00005 2.15204 A28 2.10867 0.00001 -0.00005 0.00004 -0.00001 2.10866 A29 2.02247 0.00000 -0.00007 0.00003 -0.00004 2.02243 A30 1.93273 -0.00000 0.00005 -0.00002 0.00003 1.93276 A31 1.93274 0.00000 0.00000 -0.00000 0.00000 1.93274 A32 1.91413 0.00001 -0.00001 0.00003 0.00003 1.91416 A33 1.89970 0.00000 -0.00001 -0.00001 -0.00002 1.89968 A34 1.89530 -0.00000 -0.00003 -0.00000 -0.00003 1.89526 A35 1.88828 -0.00000 -0.00001 0.00000 -0.00000 1.88827 A36 1.97692 -0.00000 -0.00002 0.00000 -0.00002 1.97690 A37 2.10149 -0.00001 -0.00006 -0.00003 -0.00009 2.10140 A38 2.20412 0.00001 0.00008 0.00002 0.00011 2.20423 A39 2.08491 0.00000 -0.00000 -0.00000 -0.00001 2.08490 A40 2.03258 0.00000 -0.00005 0.00002 -0.00003 2.03254 A41 2.16570 -0.00000 0.00006 -0.00002 0.00004 2.16574 A42 2.13593 -0.00000 0.00002 -0.00001 0.00001 2.13594 A43 2.06351 -0.00000 0.00005 -0.00001 0.00004 2.06355 A44 2.08371 0.00000 -0.00007 0.00003 -0.00005 2.08366 A45 1.99637 -0.00001 -0.00003 -0.00000 -0.00004 1.99633 A46 2.08184 -0.00000 -0.00001 -0.00000 -0.00001 2.08183 A47 2.20497 0.00001 0.00005 0.00001 0.00005 2.20502 A48 2.04317 -0.00001 0.00004 -0.00003 0.00000 2.04317 A49 2.11326 -0.00000 -0.00003 -0.00001 -0.00004 2.11322 A50 2.12676 0.00001 -0.00000 0.00004 0.00004 2.12680 A51 2.06449 -0.00000 0.00005 -0.00003 0.00002 2.06451 A52 2.11902 -0.00000 -0.00002 -0.00001 -0.00003 2.11899 A53 2.09967 0.00000 -0.00002 0.00003 0.00001 2.09967 A54 1.92640 -0.00001 -0.00001 0.00001 0.00001 1.92641 A55 2.14710 0.00001 -0.00006 0.00002 -0.00003 2.14707 A56 2.20967 -0.00000 0.00006 -0.00004 0.00003 2.20969 A57 1.92689 -0.00001 0.00008 -0.00002 0.00005 1.92694 A58 2.10238 0.00001 -0.00012 0.00004 -0.00008 2.10230 A59 2.25391 -0.00000 0.00004 -0.00001 0.00003 2.25394 A60 2.06589 -0.00001 0.00007 -0.00003 0.00004 2.06592 A61 2.08269 -0.00001 0.00003 -0.00003 0.00000 2.08269 A62 2.13460 0.00001 -0.00010 0.00006 -0.00004 2.13457 A63 2.12193 -0.00000 0.00007 -0.00002 0.00005 2.12198 A64 2.09332 0.00000 -0.00003 0.00002 -0.00001 2.09331 A65 2.06793 -0.00000 -0.00004 -0.00000 -0.00004 2.06789 A66 1.99708 -0.00001 0.00001 -0.00000 0.00001 1.99709 A67 2.12679 0.00001 -0.00001 0.00002 0.00002 2.12680 A68 2.15932 0.00000 -0.00000 -0.00002 -0.00003 2.15929 A69 2.11235 0.00000 0.00001 -0.00000 0.00001 2.11236 A70 2.10094 -0.00000 0.00005 -0.00000 0.00005 2.10099 A71 2.06987 -0.00000 -0.00006 0.00000 -0.00006 2.06981 A72 2.11150 -0.00000 0.00005 -0.00001 0.00004 2.11154 A73 2.07822 0.00000 -0.00001 0.00002 0.00000 2.07822 A74 2.09347 -0.00000 -0.00003 -0.00001 -0.00004 2.09342 A75 2.09289 0.00001 -0.00000 0.00002 0.00002 2.09291 A76 2.09754 -0.00000 -0.00002 -0.00001 -0.00003 2.09751 A77 2.09274 -0.00000 0.00002 -0.00000 0.00001 2.09276 A78 2.09348 0.00001 -0.00002 0.00001 -0.00001 2.09347 A79 2.09748 -0.00000 0.00002 -0.00002 0.00000 2.09749 A80 2.09222 -0.00000 0.00000 0.00000 0.00000 2.09222 A81 2.08820 -0.00001 0.00000 -0.00002 -0.00002 2.08819 A82 2.09654 0.00001 0.00001 0.00002 0.00002 2.09656 A83 2.09844 0.00000 -0.00001 0.00001 -0.00000 2.09844 A84 3.14085 0.00000 -0.00018 0.00016 -0.00002 3.14082 A85 3.14113 -0.00000 0.00016 -0.00011 0.00005 3.14118 D1 0.00899 -0.00000 0.00007 -0.00014 -0.00007 0.00891 D2 3.11428 -0.00000 0.00010 -0.00012 -0.00002 3.11426 D3 -0.00597 0.00000 -0.00006 0.00017 0.00011 -0.00587 D4 3.13265 0.00000 0.00013 0.00008 0.00021 3.13286 D5 -2.77080 0.00000 0.00042 0.00006 0.00049 -2.77031 D6 -0.69076 0.00001 0.00037 0.00010 0.00047 -0.69028 D7 1.43687 0.00000 0.00038 0.00009 0.00046 1.43733 D8 3.14127 -0.00000 0.00002 -0.00005 -0.00003 3.14124 D9 -0.00310 0.00000 -0.00011 0.00013 0.00002 -0.00307 D10 -1.00849 -0.00000 0.00014 -0.00029 -0.00015 -1.00864 D11 1.08338 0.00000 0.00017 -0.00021 -0.00004 1.08334 D12 3.13169 -0.00000 0.00016 -0.00024 -0.00008 3.13161 D13 2.13653 -0.00001 0.00030 -0.00051 -0.00021 2.13632 D14 -2.05478 -0.00000 0.00033 -0.00044 -0.00011 -2.05488 D15 -0.00647 -0.00001 0.00032 -0.00047 -0.00015 -0.00662 D16 -0.00048 -0.00001 0.00018 -0.00025 -0.00007 -0.00055 D17 -3.13723 -0.00000 0.00001 -0.00002 -0.00001 -3.13724 D18 3.13799 -0.00000 0.00003 -0.00005 -0.00001 3.13798 D19 0.00124 0.00000 -0.00014 0.00019 0.00005 0.00129 D20 -0.00936 0.00000 -0.00006 0.00007 0.00002 -0.00934 D21 -3.11212 0.00000 -0.00008 0.00005 -0.00003 -3.11215 D22 0.00470 0.00000 0.00001 0.00006 0.00007 0.00476 D23 -3.13435 -0.00000 -0.00004 -0.00005 -0.00008 -3.13444 D24 0.00578 0.00000 0.00000 0.00003 0.00003 0.00581 D25 -3.13918 -0.00000 0.00006 -0.00010 -0.00003 -3.13922 D26 0.00374 0.00001 -0.00016 0.00025 0.00008 0.00382 D27 3.14027 0.00000 0.00001 0.00001 0.00002 3.14029 D28 -0.00609 -0.00000 0.00010 -0.00017 -0.00007 -0.00616 D29 3.13894 -0.00000 0.00004 -0.00004 -0.00001 3.13894 D30 -0.91407 -0.00000 -0.00021 0.00020 -0.00000 -0.91407 D31 1.27163 0.00000 -0.00024 0.00026 0.00002 1.27164 D32 -2.96972 0.00000 -0.00019 0.00022 0.00003 -2.96969 D33 -2.98141 -0.00000 -0.00023 0.00013 -0.00009 -2.98151 D34 -0.79572 0.00000 -0.00026 0.00019 -0.00007 -0.79579 D35 1.24612 0.00000 -0.00021 0.00015 -0.00006 1.24606 D36 1.17319 -0.00000 -0.00016 0.00018 0.00002 1.17321 D37 -2.92430 0.00000 -0.00020 0.00024 0.00004 -2.92426 D38 -0.88246 0.00000 -0.00015 0.00020 0.00005 -0.88241 D39 1.14457 -0.00000 -0.00024 -0.00004 -0.00028 1.14429 D40 -0.94203 -0.00000 -0.00023 -0.00010 -0.00032 -0.94235 D41 -3.03712 -0.00000 -0.00023 -0.00008 -0.00030 -3.03743 D42 -3.09069 -0.00000 -0.00023 0.00000 -0.00023 -3.09092 D43 1.10589 -0.00000 -0.00021 -0.00006 -0.00027 1.10562 D44 -0.98921 0.00000 -0.00021 -0.00004 -0.00025 -0.98946 D45 -0.97797 0.00000 -0.00027 -0.00003 -0.00030 -0.97827 D46 -3.06457 0.00000 -0.00026 -0.00009 -0.00035 -3.06492 D47 1.12352 0.00000 -0.00025 -0.00007 -0.00033 1.12319 D48 -3.10016 0.00000 -0.00020 0.00001 -0.00019 -3.10035 D49 0.05260 0.00000 -0.00018 -0.00004 -0.00022 0.05238 D50 1.12991 0.00000 -0.00025 0.00002 -0.00024 1.12967 D51 -2.00052 -0.00000 -0.00023 -0.00003 -0.00026 -2.00077 D52 -0.99139 -0.00000 -0.00016 0.00004 -0.00012 -0.99151 D53 2.16137 -0.00000 -0.00013 -0.00001 -0.00014 2.16123 D54 1.12838 -0.00000 -0.00031 0.00015 -0.00015 1.12822 D55 -0.98069 0.00000 -0.00033 0.00018 -0.00015 -0.98084 D56 -3.06340 -0.00000 -0.00032 0.00016 -0.00016 -3.06356 D57 -1.09015 -0.00000 -0.00028 0.00011 -0.00017 -1.09032 D58 3.08396 0.00000 -0.00030 0.00014 -0.00016 3.08380 D59 1.00125 -0.00000 -0.00030 0.00012 -0.00018 1.00107 D60 -3.12061 0.00000 -0.00034 0.00018 -0.00016 -3.12078 D61 1.05350 0.00000 -0.00036 0.00021 -0.00016 1.05334 D62 -1.02921 0.00000 -0.00035 0.00019 -0.00017 -1.02938 D63 1.92076 0.00000 0.00035 0.00001 0.00036 1.92113 D64 -1.26220 0.00000 0.00038 0.00003 0.00042 -1.26178 D65 -2.16234 0.00000 0.00033 0.00004 0.00037 -2.16197 D66 0.93789 0.00000 0.00036 0.00006 0.00043 0.93831 D67 -0.11558 -0.00000 0.00035 -0.00001 0.00034 -0.11524 D68 2.98464 -0.00000 0.00038 0.00001 0.00040 2.98504 D69 0.00805 -0.00000 -0.00002 -0.00002 -0.00004 0.00801 D70 -3.13433 -0.00000 -0.00002 -0.00003 -0.00005 -3.13438 D71 3.13898 0.00000 -0.00004 0.00003 -0.00001 3.13897 D72 -0.00340 0.00000 -0.00004 0.00001 -0.00003 -0.00342 D73 3.13438 0.00000 0.00002 0.00002 0.00004 3.13442 D74 0.00211 0.00000 0.00003 0.00001 0.00004 0.00215 D75 0.00316 -0.00000 0.00004 -0.00002 0.00002 0.00318 D76 -3.12911 -0.00000 0.00005 -0.00003 0.00002 -3.12910 D77 -3.14076 -0.00000 0.00003 -0.00002 0.00001 -3.14075 D78 0.00143 -0.00000 0.00002 -0.00002 0.00000 0.00143 D79 0.00160 0.00000 0.00002 -0.00000 0.00002 0.00161 D80 -3.13940 0.00000 0.00002 -0.00001 0.00001 -3.13938 D81 -0.00121 0.00000 -0.00002 0.00002 -0.00000 -0.00122 D82 -3.14049 -0.00000 -0.00001 0.00000 -0.00001 -3.14050 D83 3.13096 0.00000 -0.00003 0.00003 -0.00000 3.13095 D84 -0.00832 -0.00000 -0.00002 0.00001 -0.00001 -0.00833 D85 0.00222 -0.00000 0.00005 -0.00017 -0.00012 0.00210 D86 -3.13606 -0.00000 -0.00016 -0.00007 -0.00024 -3.13630 D87 3.14106 -0.00000 0.00009 -0.00005 0.00004 3.14110 D88 0.00278 0.00000 -0.00012 0.00004 -0.00008 0.00270 D89 -3.03667 -0.00001 -0.00215 -0.00008 -0.00223 -3.03890 D90 0.10596 -0.00000 -0.00216 -0.00007 -0.00223 0.10372 D91 0.10779 -0.00001 -0.00220 -0.00019 -0.00239 0.10540 D92 -3.03276 -0.00001 -0.00221 -0.00019 -0.00240 -3.03516 D93 -3.14149 0.00000 0.00000 0.00000 0.00001 -3.14148 D94 0.00061 -0.00000 -0.00001 0.00001 -0.00000 0.00061 D95 -0.00050 0.00000 0.00001 0.00000 0.00001 -0.00049 D96 -3.14159 -0.00000 -0.00000 0.00001 0.00000 -3.14158 D97 3.14132 -0.00000 -0.00000 -0.00001 -0.00001 3.14131 D98 -0.00078 -0.00000 0.00001 -0.00001 -0.00001 -0.00079 D99 -0.00256 -0.00000 -0.00002 0.00001 -0.00001 -0.00257 D100 3.13852 0.00000 -0.00001 0.00001 -0.00000 3.13852 D101 -3.13631 -0.00000 -0.00012 -0.00000 -0.00013 -3.13644 D102 0.01229 -0.00000 -0.00025 -0.00000 -0.00026 0.01203 D103 0.00426 -0.00000 -0.00011 -0.00001 -0.00012 0.00414 D104 -3.13033 -0.00000 -0.00024 -0.00001 -0.00025 -3.13058 D105 3.13719 0.00000 0.00011 0.00001 0.00011 3.13730 D106 -0.00313 -0.00000 0.00010 -0.00000 0.00010 -0.00303 D107 -0.00340 0.00000 0.00010 0.00001 0.00010 -0.00329 D108 3.13947 0.00000 0.00009 -0.00000 0.00009 3.13956 D109 -0.00230 0.00000 0.00006 0.00000 0.00006 -0.00224 D110 -3.14024 -0.00000 -0.00001 -0.00001 -0.00002 -3.14025 D111 3.13241 0.00000 0.00018 0.00000 0.00018 3.13259 D112 -0.00552 0.00000 0.00011 -0.00001 0.00011 -0.00541 D113 0.00059 -0.00000 -0.00002 -0.00001 -0.00003 0.00056 D114 -3.13996 -0.00000 -0.00004 -0.00000 -0.00004 -3.14000 D115 3.14089 0.00000 -0.00002 0.00000 -0.00001 3.14088 D116 0.00035 0.00000 -0.00003 0.00001 -0.00002 0.00033 D117 -0.00060 0.00000 0.00003 -0.00000 0.00002 -0.00058 D118 3.14157 -0.00000 -0.00001 0.00000 -0.00001 3.14156 D119 3.13735 0.00000 0.00009 0.00001 0.00010 3.13744 D120 -0.00367 0.00000 0.00005 0.00001 0.00006 -0.00361 D121 0.00145 -0.00000 -0.00004 0.00001 -0.00004 0.00141 D122 -3.14072 0.00000 -0.00001 0.00000 -0.00000 -3.14072 D123 -3.14119 -0.00000 -0.00003 0.00000 -0.00003 -3.14122 D124 -0.00017 -0.00000 0.00001 -0.00000 0.00001 -0.00017 Item Value Threshold Converged? Maximum Force 0.000048 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.007992 0.001800 NO RMS Displacement 0.001218 0.001200 NO Predicted change in Energy=-4.446184D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746006 -1.705132 2.556600 2 9 0 -3.577630 -1.129397 1.757220 3 9 0 -7.062269 -1.204445 -1.383832 4 8 0 -0.921122 0.292068 -1.312417 5 7 0 -2.135964 2.081562 0.701054 6 7 0 1.560264 -1.014264 0.220409 7 7 0 -1.824814 2.805363 -0.408647 8 7 0 -3.448746 3.837448 0.766673 9 7 0 8.709331 0.924279 -1.612225 10 6 0 -1.587442 -0.203799 -0.163110 11 6 0 -0.888464 -1.555987 0.232517 12 6 0 -1.445008 0.828755 0.989291 13 6 0 -3.074686 -0.471726 -0.478932 14 6 0 -0.808288 -2.524598 -0.960846 15 6 0 0.481520 -1.371229 0.845413 16 6 0 -3.991548 -0.919354 0.473057 17 6 0 -3.578111 -0.284639 -1.770935 18 6 0 2.665850 -0.968235 1.049854 19 6 0 -5.326745 -1.172655 0.205878 20 6 0 -4.911670 -0.524446 -2.093872 21 6 0 -3.106021 2.716166 1.384986 22 6 0 2.410221 -1.310635 2.354379 23 6 0 -5.759909 -0.964759 -1.092942 24 6 0 3.970368 -0.569787 0.490919 25 6 0 -2.641375 3.844244 -0.325108 26 6 0 5.146879 -0.623243 1.257711 27 6 0 4.056561 -0.122581 -0.837644 28 6 0 6.366304 -0.240150 0.722558 29 6 0 5.272152 0.262485 -1.384095 30 6 0 6.438243 0.207360 -0.606546 31 6 0 7.692885 0.603378 -1.162699 32 1 0 -1.517368 -2.010762 0.999820 33 1 0 -0.386701 1.050101 1.129729 34 1 0 -1.852026 0.442721 1.921145 35 1 0 -0.170761 -2.118568 -1.744961 36 1 0 -1.800843 -2.710917 -1.374709 37 1 0 -0.391276 -3.478863 -0.632402 38 1 0 -1.090097 1.249794 -1.374281 39 1 0 -2.897571 0.050307 -2.541538 40 1 0 -5.996109 -1.517019 0.982738 41 1 0 -5.284177 -0.375425 -3.099009 42 1 0 -3.519331 2.337657 2.306954 43 1 0 3.087143 -1.351066 3.192552 44 1 0 -2.648635 4.624459 -1.070744 45 1 0 5.117428 -0.972801 2.281974 46 1 0 3.157351 -0.079433 -1.437020 47 1 0 7.264430 -0.288062 1.325407 48 1 0 5.323372 0.606645 -2.409548 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434445 0.000000 3 F 8.760528 4.691967 0.000000 4 O 4.662340 4.301194 6.321261 0.000000 5 N 5.107627 3.674798 6.277983 2.955029 0.000000 6 N 2.568677 5.364047 8.772561 3.195831 4.845334 7 N 5.978827 4.821377 6.667869 2.819594 1.360933 8 N 7.177741 5.066294 6.565280 4.825061 2.193362 9 N 9.365225 12.905043 15.916249 9.655837 11.149484 10 C 3.885332 2.916376 5.697823 1.418017 2.504102 11 C 2.845189 3.120627 6.391559 2.408981 3.873957 12 C 3.698322 2.995355 6.428004 2.420816 1.459460 13 C 5.033233 2.384504 4.154099 2.432265 2.965273 14 C 3.931893 4.123557 6.405778 2.840764 5.073592 15 C 1.763407 4.167322 7.868043 3.064342 4.335185 16 C 5.234789 1.365475 3.599811 3.752729 3.535628 17 C 6.280394 3.627877 3.624259 2.757248 3.713411 18 C 2.549334 6.285489 10.030699 4.476053 5.699152 19 C 6.533585 2.338363 2.353769 4.884685 4.584344 20 C 7.418235 4.120260 2.364662 4.147511 4.723074 21 C 5.979855 3.892213 6.220084 4.233913 1.345918 22 C 1.722246 6.020282 10.183985 5.206908 5.908323 23 C 7.496281 3.593448 1.355806 5.004162 5.062752 24 C 3.994066 7.673914 11.208772 5.284079 6.660413 25 C 7.111551 5.472638 6.793708 4.068415 2.101309 26 C 4.714369 8.753442 12.505153 6.653119 7.788815 27 C 4.998513 8.125753 11.184683 5.017437 6.750793 28 C 6.090783 10.037086 13.626933 7.584916 8.813590 29 C 6.315583 9.493357 12.421345 6.193759 7.908038 30 C 6.787096 10.377476 13.596367 7.393624 8.873527 31 C 8.211062 11.770852 14.867135 8.620931 10.112610 32 H 2.764025 2.365405 6.089161 3.317375 4.149582 33 H 3.303073 3.914841 7.480921 2.612336 2.075475 34 H 3.430283 2.340114 6.386130 3.368264 2.062775 35 H 4.417558 4.985026 6.961243 2.561503 5.242718 36 H 4.790953 3.932831 5.472855 3.129810 5.233445 37 H 3.822207 4.624191 7.088002 3.868214 5.978325 38 H 5.249256 4.653457 6.456796 0.974484 2.468337 39 H 6.507552 4.509268 4.501043 2.339987 3.901338 40 H 6.925933 2.568875 2.614394 5.856282 5.284870 41 H 8.373598 5.202282 2.605900 4.761691 5.512576 42 H 5.882140 3.510850 6.222604 4.902548 2.134995 43 H 2.451677 6.821181 11.134422 6.249866 6.728399 44 H 8.046424 6.478215 7.318081 4.670366 3.141405 45 H 4.440840 8.712286 12.721510 7.140282 8.027462 46 H 4.940292 7.527653 10.281493 4.097253 6.104133 47 H 6.783345 10.883224 14.609382 8.619624 9.714543 48 H 7.138573 9.980162 12.559309 6.347942 8.215408 6 7 8 9 10 6 N 0.000000 7 N 5.142375 0.000000 8 N 6.994833 2.254713 0.000000 9 N 7.630573 10.768253 12.726529 0.000000 10 C 3.272918 3.028480 4.545396 10.459255 0.000000 11 C 2.507963 4.506574 5.994122 10.083276 1.572737 12 C 3.608263 2.450604 3.621706 10.482729 1.553861 13 C 4.718706 3.508052 4.501159 11.920412 1.543834 14 C 3.047378 5.454056 7.101547 10.144166 2.574795 15 C 1.296820 4.933130 6.525604 8.888544 2.580817 16 C 5.558368 4.398369 4.796666 13.002296 2.587751 17 C 5.558840 3.804995 4.842292 12.347789 2.560156 18 C 1.382901 6.044281 7.782227 6.869638 4.488444 19 C 6.888846 5.335334 5.379824 14.307832 3.880364 20 C 6.890701 4.843170 5.417470 13.706293 3.857610 21 C 6.086589 2.206030 1.325536 12.320579 3.637152 22 C 2.316050 6.520067 7.959338 7.772231 4.852230 23 C 7.437222 5.492453 5.644539 14.601267 4.342019 24 C 2.465631 6.766461 8.633830 5.395666 5.608115 25 C 6.446430 1.324018 1.357896 11.790733 4.186128 26 C 3.754024 7.945854 9.696580 4.829329 6.895342 27 C 2.854133 6.583879 8.636278 4.831579 5.684748 28 C 4.893815 8.811878 10.628450 3.506691 8.002987 29 C 4.240593 7.601621 9.667483 3.507736 6.982997 30 C 5.096165 8.664115 10.621479 2.585189 8.048435 31 C 6.491440 9.798160 11.760852 1.156811 9.368841 32 H 3.327508 5.027262 6.163289 10.955483 2.149984 33 H 2.979788 2.741481 4.156590 9.501154 2.164596 34 H 4.081547 3.318245 3.925110 11.147145 2.198206 35 H 2.842291 5.363461 7.247593 9.387895 2.859296 36 H 4.089019 5.600285 7.083938 11.123615 2.792697 37 H 3.257306 6.449543 8.051953 10.157202 3.518110 38 H 3.833198 1.972828 4.104005 9.807720 1.956328 39 H 5.351071 3.645595 5.058704 11.676798 2.727256 40 H 7.611353 6.165926 5.933469 15.130887 4.740661 41 H 7.633677 5.415039 6.005048 14.132162 4.723855 42 H 6.433610 3.234908 2.151004 12.918892 4.036386 43 H 3.358337 7.373728 8.690421 7.737704 5.867574 44 H 7.153818 2.103845 2.153060 11.957756 5.026132 45 H 4.111591 8.349173 9.940522 5.627207 7.178097 46 H 2.484284 5.848210 7.989914 5.644698 4.914404 47 H 5.855416 9.756566 11.493657 3.491015 8.976548 48 H 4.868778 7.741740 9.873020 3.493040 7.311816 11 12 13 14 15 11 C 0.000000 12 C 2.563092 0.000000 13 C 2.541918 2.550055 0.000000 14 C 1.539074 3.931084 3.095655 0.000000 15 C 1.512162 2.927822 3.899948 2.501287 0.000000 16 C 3.176837 3.131653 1.395454 3.842659 4.511228 17 C 3.586690 3.661779 1.399182 3.653160 4.950410 18 C 3.694136 4.486869 5.961330 4.305208 2.230582 19 C 4.454884 4.437034 2.456021 4.858544 5.846741 20 C 4.760499 4.832680 2.446492 4.703414 6.200238 21 C 4.949447 2.545163 3.692943 6.184505 5.465198 22 C 3.929862 4.615543 6.230218 4.777366 2.449599 23 C 5.083047 5.115736 2.798305 5.193178 6.548120 24 C 4.964636 5.615211 7.112174 5.363251 3.597227 25 C 5.704922 3.500302 4.340394 6.657816 6.190618 26 C 6.192447 6.755244 8.404345 6.633337 4.742894 27 C 5.258628 5.874520 7.148794 5.426935 4.143998 28 C 7.389399 7.888618 9.519952 7.715395 5.993756 29 C 6.623704 7.146597 8.427816 6.702143 5.530812 30 C 7.582483 8.067123 9.537990 7.752505 6.331088 31 C 8.958183 9.390578 10.842692 9.060625 7.741794 32 H 1.091373 2.840459 2.642079 2.147331 2.104375 33 H 2.801508 1.090289 3.482673 4.162536 2.587949 34 H 2.788324 1.087675 2.844553 4.266174 3.145322 35 H 2.177616 4.217410 3.570391 1.089099 2.773810 36 H 2.179329 4.271346 2.727465 1.091404 3.454401 37 H 2.166272 4.721845 4.033251 1.091969 2.718057 38 H 3.239577 2.426872 2.775585 3.807411 3.777140 39 H 3.783129 3.896495 2.135001 3.673394 4.991038 40 H 5.162596 5.120081 3.429845 5.630828 6.480725 41 H 5.640486 5.736154 3.428692 5.405947 7.056441 42 H 5.136654 2.883720 3.981395 6.455215 5.647898 43 H 4.960771 5.490571 7.226421 5.813972 3.506955 44 H 6.557027 4.483283 5.148093 7.382951 7.029780 45 H 6.372685 6.926918 8.659354 6.930950 4.869712 46 H 4.619110 5.281429 6.317444 4.683147 3.746773 47 H 8.322963 8.787182 10.496984 8.683192 6.885602 48 H 7.088328 7.577098 8.684327 7.035672 6.160381 16 17 18 19 20 16 C 0.000000 17 C 2.368395 0.000000 18 C 6.682517 6.885579 0.000000 19 C 1.385026 2.784616 8.039631 0.000000 20 C 2.755304 1.392903 8.215764 2.425142 0.000000 21 C 3.851334 4.380358 6.855772 4.630857 5.085705 22 C 6.683945 7.343773 1.372724 8.030924 8.603204 23 C 2.362522 2.383795 8.693963 1.384840 1.383924 24 C 7.969607 7.885228 1.474089 9.320999 9.250612 25 C 5.015167 4.473876 7.295006 5.715106 5.231465 26 C 9.176830 9.241904 2.513510 10.540636 10.602702 27 C 8.192975 7.693212 2.492360 9.499370 9.064700 28 C 10.383095 10.252359 3.785577 11.741547 11.627803 29 C 9.521654 8.875592 3.772478 10.813152 10.238812 30 C 10.545879 10.095801 4.284464 11.873476 11.470319 31 C 11.896234 11.322273 5.712832 13.211286 12.689125 32 H 2.755035 3.860472 4.311458 3.980468 4.827148 33 H 4.159915 4.514475 3.660344 5.495288 5.774613 34 H 2.920576 4.140033 4.812603 4.198245 5.139766 35 H 4.577786 3.869625 4.144951 5.593272 5.013899 36 H 3.379811 3.033562 5.372782 4.158905 3.869767 37 H 4.553580 4.653519 4.298750 5.511821 5.594501 38 H 4.066482 2.949920 4.990313 5.129751 4.274361 39 H 3.350344 1.081273 6.699789 3.865852 2.141808 40 H 2.152962 3.866290 8.679586 1.081734 3.409801 41 H 3.837499 2.163951 8.987069 3.399950 1.082251 42 H 3.767531 4.848616 7.125004 4.472534 5.431162 43 H 7.595387 8.378489 2.217025 8.930038 9.623440 44 H 5.909365 5.045140 8.001182 6.512186 5.716585 45 H 9.287006 9.618317 2.743789 10.650393 10.951341 46 H 7.447188 6.746855 2.686277 8.710576 8.107934 47 H 11.305842 11.275993 4.656770 12.671762 12.649299 48 H 9.869439 8.968758 4.637902 11.109967 10.302190 21 22 23 24 25 21 C 0.000000 22 C 6.898099 0.000000 23 C 5.170343 8.874382 0.000000 24 C 7.853161 2.540748 9.866251 0.000000 25 C 2.100686 7.698769 5.782848 7.991540 0.000000 26 C 8.903831 3.027290 11.162447 1.405349 9.117053 27 C 8.018800 3.782978 9.855837 1.404458 7.801329 28 C 9.945026 4.411278 12.282757 2.429573 9.945760 29 C 9.158719 4.964025 11.103929 2.429608 8.750677 30 C 10.067437 5.224591 12.263986 2.810479 9.784968 31 C 11.294731 6.628713 13.544061 4.238856 10.862859 32 H 5.001601 4.213188 4.844887 5.696546 6.107366 33 H 3.199318 3.859483 6.153965 4.692139 3.873932 34 H 2.651136 4.629114 5.131984 6.080378 4.151998 35 H 6.464284 4.911091 5.744125 4.954476 6.608709 36 H 6.226767 5.796546 4.336204 6.432098 6.691659 37 H 7.058193 4.633623 5.946010 5.361764 7.667156 38 H 3.718568 5.719347 5.175957 5.691938 3.199749 39 H 4.750562 7.348117 3.364783 7.533187 4.401381 40 H 5.141427 8.519999 2.160840 10.023463 6.458162 41 H 5.865876 9.477226 2.144281 9.928342 5.699521 42 H 1.078943 6.962174 5.242655 8.236918 3.157272 43 H 7.626595 1.078143 9.837937 2.947763 8.495946 44 H 3.143469 8.517560 6.396864 8.557464 1.079241 45 H 9.057493 2.729166 11.388879 2.164727 9.497359 46 H 7.416800 4.055708 8.967704 2.149045 7.089203 47 H 10.796999 5.066339 13.264227 3.409777 10.859333 48 H 9.481732 5.904017 11.271286 3.409886 8.846702 26 27 28 29 30 26 C 0.000000 27 C 2.414533 0.000000 28 C 1.385694 2.789796 0.000000 29 C 2.789149 1.387280 2.426479 0.000000 30 C 2.415156 2.415507 1.404264 1.402637 0.000000 31 C 3.720905 3.722302 2.454700 2.454623 1.428378 32 H 6.812041 6.165240 8.084814 7.546408 8.413811 33 H 5.782470 4.998831 6.887206 6.241975 7.092582 34 H 7.110632 6.545371 8.333299 7.855635 8.670246 35 H 6.287236 4.762084 7.235353 5.951885 7.098230 36 H 7.717439 6.426282 8.786666 7.672578 8.774335 37 H 6.511394 5.575841 7.615121 6.829139 7.760878 38 H 7.023925 5.353455 7.887622 6.438407 7.638848 39 H 8.921947 7.161920 9.826396 8.254033 9.535527 40 H 11.182157 10.310889 12.430903 11.650847 12.653554 41 H 11.307049 9.613901 12.261989 10.713726 11.998631 42 H 9.217974 8.563610 10.338336 9.758092 10.591503 43 H 2.918192 4.323358 4.252987 5.321983 5.300161 44 H 9.681432 8.218782 10.399494 9.047866 10.114228 45 H 1.082668 3.402988 2.127968 3.871683 3.388344 46 H 3.393454 1.081523 3.871303 2.142916 3.396497 47 H 2.144983 3.872543 1.082752 3.407884 2.158812 48 H 3.872023 2.146500 3.408057 1.082877 2.157124 31 32 33 34 35 31 C 0.000000 32 H 9.815242 0.000000 33 H 8.410380 3.265603 0.000000 34 H 10.032010 2.642047 1.772689 0.000000 35 H 8.341760 3.059215 4.283799 4.777780 0.000000 36 H 10.057851 2.491779 4.734687 4.561875 1.773452 37 H 9.071911 2.467297 4.859696 4.902368 1.771106 38 H 8.809279 4.055877 2.608584 3.477317 3.511188 39 H 10.694150 4.323677 4.558756 4.600292 3.574079 40 H 14.017402 4.505907 6.170671 4.679168 6.460409 41 H 13.157184 5.802032 6.625679 6.136038 5.569471 42 H 11.864233 4.962379 3.585671 2.553339 6.891217 43 H 6.633319 5.142449 4.699833 5.406435 5.965068 44 H 11.096152 7.042241 4.768068 5.203164 7.215458 45 H 4.580730 6.836797 5.976222 7.120898 6.744919 46 H 4.594840 5.614376 4.519330 6.053410 3.915256 47 H 2.677482 8.955092 7.769734 9.165081 8.249847 48 H 2.677542 8.079006 6.732612 8.382607 6.168790 36 37 38 39 40 36 H 0.000000 37 H 1.768514 0.000000 38 H 4.023977 4.837245 0.000000 39 H 3.191968 4.730894 2.463376 0.000000 40 H 4.958146 6.153997 6.105715 4.947522 0.000000 41 H 4.534463 6.297298 4.817295 2.487551 4.297761 42 H 6.480428 7.228863 4.542699 5.396891 4.769330 43 H 6.826527 5.590813 6.713402 8.405976 9.349668 44 H 7.390459 8.423280 3.729549 4.811244 7.289728 45 H 8.015912 6.717124 7.539330 9.410272 11.202451 46 H 5.613580 4.979587 4.451022 6.156206 9.576415 47 H 9.764221 8.521975 8.913554 10.878144 13.321774 48 H 7.926636 7.246159 6.528247 8.240804 12.006174 41 42 43 44 45 41 H 0.000000 42 H 6.300788 0.000000 43 H 10.517348 7.618167 0.000000 44 H 6.004896 4.170902 9.315672 0.000000 45 H 11.726262 9.249506 2.257055 10.143066 0.000000 46 H 8.608671 8.027313 4.801553 7.481326 4.297781 47 H 13.306037 11.142143 4.697439 11.320038 2.448163 48 H 10.675201 10.170310 6.341678 9.027078 4.954537 46 47 48 46 H 0.000000 47 H 4.954051 0.000000 48 H 2.471470 4.303265 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): 0.2702938 0.0616777 0.0586932 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 3073.6898319266 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 : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-115195.chk" B after Tr= 0.000030 -0.000062 -0.000009 Rot= 1.000000 -0.000049 -0.000004 0.000003 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= 42661323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3530. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3101 368. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 234. Iteration 1 A^-1*A deviation from orthogonality is 3.07D-15 for 1650 1445. Error on total polarization charges = 0.01880 SCF Done: E(RB3LYP) = -1795.82154750 A.U. after 9 cycles NFock= 9 Conv=0.55D-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 -0.000015982 0.000001543 -0.000041317 2 9 -0.000005513 0.000001813 -0.000007589 3 9 -0.000050148 -0.000008509 -0.000008618 4 8 0.000004596 0.000007620 -0.000017644 5 7 -0.000018404 0.000007678 0.000055126 6 7 0.000009417 -0.000001707 0.000017246 7 7 0.000006461 0.000006585 -0.000017421 8 7 0.000021405 -0.000008740 -0.000020858 9 7 -0.000035343 -0.000005875 0.000012508 10 6 -0.000000763 -0.000025697 0.000045528 11 6 -0.000003513 0.000018960 -0.000014614 12 6 -0.000000360 0.000004395 -0.000018790 13 6 -0.000008138 0.000008556 -0.000058955 14 6 0.000002649 -0.000011794 -0.000007127 15 6 0.000007986 -0.000004705 0.000036691 16 6 0.000003208 -0.000007418 0.000036680 17 6 0.000013699 0.000002849 0.000017189 18 6 -0.000012418 0.000005342 -0.000014035 19 6 -0.000027154 -0.000004847 -0.000003840 20 6 -0.000044589 -0.000012740 0.000003674 21 6 0.000012624 -0.000033041 -0.000007525 22 6 0.000006510 -0.000006415 0.000017646 23 6 0.000093615 0.000020706 0.000004907 24 6 0.000010527 -0.000001484 -0.000007484 25 6 -0.000013774 0.000018038 0.000006868 26 6 0.000010570 0.000011037 -0.000014692 27 6 -0.000006574 0.000000472 -0.000009141 28 6 -0.000031295 -0.000006909 -0.000001344 29 6 0.000008790 -0.000005681 0.000023179 30 6 -0.000005063 0.000005735 -0.000009963 31 6 0.000045746 0.000009091 -0.000018093 32 1 0.000006972 -0.000010706 0.000007555 33 1 -0.000000400 0.000001716 -0.000003709 34 1 0.000000461 -0.000001065 0.000002313 35 1 -0.000001917 0.000003391 0.000004678 36 1 -0.000002564 0.000001364 -0.000003428 37 1 -0.000002041 -0.000000557 -0.000004306 38 1 0.000002793 0.000009725 -0.000000710 39 1 0.000007707 0.000003304 0.000005610 40 1 0.000003623 -0.000000944 0.000000383 41 1 0.000001148 0.000001171 0.000003497 42 1 -0.000004905 0.000003054 0.000007594 43 1 0.000008724 -0.000000864 -0.000004743 44 1 -0.000002765 0.000004382 0.000002003 45 1 -0.000001051 -0.000003362 0.000009372 46 1 0.000000594 0.000000069 0.000001078 47 1 0.000005996 0.000000619 0.000001246 48 1 -0.000001145 0.000003842 -0.000006626 ------------------------------------------------------------------- Cartesian Forces: Max 0.000093615 RMS 0.000017367 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000051548 RMS 0.000007945 Search for a local minimum. Step number 14 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 DE= -6.26D-08 DEPred=-4.45D-08 R= 1.41D+00 Trust test= 1.41D+00 RLast= 5.00D-03 DXMaxT set to 3.53D-01 ITU= 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00085 0.00259 0.00319 0.00382 0.00658 Eigenvalues --- 0.00812 0.00892 0.01221 0.01492 0.01523 Eigenvalues --- 0.01666 0.01758 0.01784 0.02029 0.02039 Eigenvalues --- 0.02050 0.02111 0.02116 0.02140 0.02146 Eigenvalues --- 0.02153 0.02156 0.02164 0.02187 0.02193 Eigenvalues --- 0.02228 0.02240 0.02281 0.02284 0.02298 Eigenvalues --- 0.02362 0.02470 0.02479 0.02913 0.03318 Eigenvalues --- 0.03780 0.04750 0.04903 0.05195 0.05408 Eigenvalues --- 0.05500 0.05636 0.05721 0.05960 0.06387 Eigenvalues --- 0.06925 0.07966 0.08699 0.09433 0.12862 Eigenvalues --- 0.14876 0.15894 0.15979 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16003 0.16009 0.16016 Eigenvalues --- 0.16022 0.16060 0.16129 0.16377 0.17304 Eigenvalues --- 0.17557 0.19066 0.19413 0.21861 0.22228 Eigenvalues --- 0.22543 0.23137 0.23471 0.23639 0.24003 Eigenvalues --- 0.24159 0.24557 0.24857 0.24977 0.25003 Eigenvalues --- 0.25158 0.25347 0.25429 0.25753 0.25926 Eigenvalues --- 0.26935 0.27081 0.28206 0.28681 0.29790 Eigenvalues --- 0.30976 0.31706 0.32951 0.33448 0.34582 Eigenvalues --- 0.34702 0.34760 0.34852 0.35033 0.35284 Eigenvalues --- 0.35346 0.35630 0.35654 0.35706 0.35768 Eigenvalues --- 0.35794 0.35841 0.36029 0.36128 0.36279 Eigenvalues --- 0.36435 0.38334 0.41091 0.41443 0.41960 Eigenvalues --- 0.42641 0.43145 0.43976 0.45162 0.45661 Eigenvalues --- 0.46350 0.46592 0.46985 0.47414 0.47423 Eigenvalues --- 0.47798 0.48202 0.48702 0.49516 0.50727 Eigenvalues --- 0.51883 0.53019 0.54245 0.59967 0.61796 Eigenvalues --- 0.63056 0.68376 1.34566 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-8.13990186D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.82483 -0.40194 -0.42289 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00139725 RMS(Int)= 0.00000086 Iteration 2 RMS(Cart)= 0.00000148 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33236 -0.00003 0.00011 -0.00010 0.00001 3.33236 R2 3.25457 0.00001 -0.00007 0.00003 -0.00004 3.25453 R3 2.58037 -0.00001 0.00004 -0.00003 0.00002 2.58039 R4 2.56210 0.00005 -0.00004 0.00009 0.00005 2.56215 R5 2.67966 0.00003 -0.00007 0.00006 -0.00001 2.67966 R6 1.84151 0.00001 -0.00000 0.00001 0.00000 1.84151 R7 2.57179 0.00003 -0.00005 0.00005 0.00000 2.57179 R8 2.75798 -0.00000 0.00003 -0.00001 0.00002 2.75800 R9 2.54342 -0.00003 -0.00000 -0.00004 -0.00004 2.54338 R10 2.45064 -0.00000 -0.00002 0.00001 -0.00001 2.45062 R11 2.61331 -0.00002 0.00006 -0.00004 0.00002 2.61333 R12 2.50203 0.00000 -0.00003 0.00002 -0.00002 2.50202 R13 2.50490 0.00001 0.00001 0.00002 0.00003 2.50493 R14 2.56605 -0.00002 0.00006 -0.00003 0.00002 2.56607 R15 2.18606 -0.00004 0.00001 -0.00002 -0.00000 2.18605 R16 2.97204 0.00000 -0.00003 -0.00001 -0.00004 2.97200 R17 2.93637 -0.00000 0.00001 -0.00002 -0.00001 2.93636 R18 2.91742 0.00001 -0.00003 0.00001 -0.00001 2.91741 R19 2.90843 0.00001 -0.00002 0.00002 0.00000 2.90843 R20 2.85757 0.00001 -0.00004 0.00003 -0.00001 2.85756 R21 2.06240 0.00001 -0.00000 0.00001 0.00001 2.06241 R22 2.06035 -0.00000 0.00001 -0.00001 -0.00000 2.06035 R23 2.05541 0.00000 0.00000 0.00001 0.00001 2.05541 R24 2.63703 0.00003 -0.00006 0.00004 -0.00002 2.63701 R25 2.64407 -0.00002 0.00005 -0.00004 0.00001 2.64408 R26 2.05810 -0.00000 0.00001 -0.00001 0.00001 2.05811 R27 2.06245 0.00000 0.00001 0.00000 0.00001 2.06247 R28 2.06352 -0.00000 0.00001 -0.00000 0.00000 2.06353 R29 2.61732 0.00001 0.00003 0.00000 0.00003 2.61735 R30 2.63220 0.00002 -0.00003 0.00003 -0.00000 2.63220 R31 2.04331 0.00000 -0.00000 0.00001 0.00000 2.04331 R32 2.59407 0.00001 -0.00001 0.00002 0.00001 2.59408 R33 2.78562 0.00000 -0.00003 0.00002 -0.00002 2.78561 R34 2.61697 -0.00001 -0.00004 -0.00000 -0.00004 2.61693 R35 2.04418 -0.00000 0.00000 -0.00000 -0.00000 2.04418 R36 2.61524 -0.00002 0.00005 -0.00005 0.00001 2.61525 R37 2.04516 -0.00000 -0.00000 -0.00001 -0.00001 2.04515 R38 2.03891 0.00001 0.00000 0.00000 0.00001 2.03891 R39 2.03739 0.00000 -0.00000 0.00000 -0.00000 2.03739 R40 2.65572 -0.00001 0.00001 -0.00000 0.00001 2.65574 R41 2.65404 -0.00000 -0.00002 0.00000 -0.00001 2.65403 R42 2.03947 0.00000 -0.00000 0.00001 0.00000 2.03947 R43 2.61858 -0.00002 0.00002 -0.00002 -0.00000 2.61858 R44 2.04595 0.00001 -0.00000 0.00001 0.00001 2.04596 R45 2.62158 0.00000 0.00001 0.00000 0.00001 2.62159 R46 2.04378 -0.00000 0.00001 -0.00000 0.00000 2.04379 R47 2.65367 0.00000 -0.00002 0.00001 -0.00001 2.65366 R48 2.04611 0.00001 -0.00001 0.00001 -0.00000 2.04610 R49 2.65060 -0.00001 0.00001 -0.00001 -0.00001 2.65059 R50 2.04634 0.00001 -0.00002 0.00001 -0.00000 2.04634 R51 2.69924 0.00001 -0.00000 0.00001 0.00001 2.69925 A1 1.55842 0.00001 -0.00002 0.00002 0.00000 1.55842 A2 1.88983 0.00001 0.00005 -0.00002 0.00004 1.88987 A3 2.10520 -0.00001 -0.00001 -0.00001 -0.00002 2.10519 A4 1.90537 -0.00000 0.00002 -0.00001 0.00001 1.90538 A5 2.27261 0.00001 -0.00001 0.00002 0.00001 2.27262 A6 1.96614 0.00001 0.00002 -0.00000 0.00002 1.96615 A7 1.79759 0.00000 0.00000 0.00001 0.00001 1.79761 A8 1.79830 0.00002 -0.00004 0.00004 0.00000 1.79830 A9 1.87098 -0.00000 0.00004 -0.00001 0.00003 1.87101 A10 1.90250 -0.00001 0.00008 -0.00006 0.00003 1.90253 A11 1.92576 -0.00000 0.00000 -0.00005 -0.00005 1.92571 A12 1.92199 0.00001 -0.00007 0.00008 0.00001 1.92200 A13 1.90752 0.00000 0.00001 0.00003 0.00003 1.90755 A14 1.93408 -0.00000 -0.00005 0.00000 -0.00005 1.93403 A15 1.94894 -0.00001 -0.00001 -0.00001 -0.00002 1.94892 A16 1.98183 0.00000 0.00001 0.00003 0.00003 1.98186 A17 1.85357 0.00001 0.00001 0.00003 0.00004 1.85361 A18 1.92194 0.00001 0.00001 0.00001 0.00002 1.92195 A19 1.88905 -0.00000 -0.00003 -0.00001 -0.00004 1.88901 A20 1.86296 -0.00001 0.00001 -0.00006 -0.00004 1.86292 A21 1.96119 0.00000 0.00002 -0.00003 -0.00000 1.96118 A22 1.88674 -0.00000 -0.00003 -0.00001 -0.00004 1.88670 A23 1.87203 -0.00000 0.00001 0.00001 0.00002 1.87205 A24 1.89590 0.00000 0.00008 -0.00002 0.00007 1.89597 A25 1.94469 -0.00000 -0.00006 0.00003 -0.00004 1.94465 A26 1.90173 0.00000 -0.00003 0.00002 -0.00001 1.90173 A27 2.15204 -0.00001 0.00007 -0.00005 0.00002 2.15205 A28 2.10866 0.00001 -0.00002 0.00001 -0.00001 2.10866 A29 2.02243 0.00001 -0.00005 0.00004 -0.00001 2.02242 A30 1.93276 -0.00001 0.00004 -0.00003 0.00001 1.93277 A31 1.93274 0.00000 0.00000 -0.00000 -0.00000 1.93273 A32 1.91416 0.00001 0.00002 0.00001 0.00004 1.91420 A33 1.89968 0.00000 -0.00002 0.00000 -0.00002 1.89966 A34 1.89526 0.00000 -0.00004 0.00002 -0.00002 1.89524 A35 1.88827 -0.00000 -0.00000 0.00000 -0.00000 1.88827 A36 1.97690 0.00000 -0.00002 0.00001 -0.00001 1.97689 A37 2.10140 -0.00000 -0.00009 0.00001 -0.00009 2.10132 A38 2.20423 0.00000 0.00011 -0.00002 0.00009 2.20433 A39 2.08490 0.00001 -0.00001 0.00002 0.00001 2.08491 A40 2.03254 0.00000 -0.00004 0.00002 -0.00002 2.03252 A41 2.16574 -0.00001 0.00005 -0.00004 0.00001 2.16575 A42 2.13594 -0.00000 0.00001 -0.00001 -0.00000 2.13594 A43 2.06355 -0.00001 0.00005 -0.00003 0.00002 2.06357 A44 2.08366 0.00001 -0.00006 0.00004 -0.00002 2.08364 A45 1.99633 -0.00000 -0.00004 0.00001 -0.00004 1.99630 A46 2.08183 -0.00000 -0.00002 -0.00001 -0.00002 2.08181 A47 2.20502 0.00000 0.00006 -0.00000 0.00006 2.20508 A48 2.04317 -0.00001 0.00001 -0.00003 -0.00001 2.04316 A49 2.11322 0.00000 -0.00004 0.00001 -0.00004 2.11318 A50 2.12680 0.00001 0.00003 0.00002 0.00005 2.12685 A51 2.06451 -0.00001 0.00003 -0.00003 -0.00000 2.06451 A52 2.11899 0.00000 -0.00003 0.00001 -0.00002 2.11897 A53 2.09967 0.00000 0.00000 0.00002 0.00002 2.09970 A54 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-0.00000 0.00000 -3.14158 D97 3.14131 -0.00000 -0.00001 -0.00000 -0.00002 3.14129 D98 -0.00079 -0.00000 -0.00000 -0.00000 -0.00001 -0.00079 D99 -0.00257 -0.00000 -0.00001 0.00001 -0.00001 -0.00257 D100 3.13852 0.00000 -0.00000 0.00001 0.00000 3.13852 D101 -3.13644 -0.00000 -0.00014 -0.00000 -0.00015 -3.13658 D102 0.01203 -0.00000 -0.00028 -0.00000 -0.00028 0.01175 D103 0.00414 -0.00000 -0.00013 -0.00000 -0.00014 0.00401 D104 -3.13058 -0.00000 -0.00027 -0.00000 -0.00028 -3.13085 D105 3.13730 0.00000 0.00012 0.00000 0.00012 3.13743 D106 -0.00303 -0.00000 0.00011 -0.00001 0.00010 -0.00293 D107 -0.00329 0.00000 0.00012 0.00000 0.00012 -0.00318 D108 3.13956 0.00000 0.00010 -0.00001 0.00009 3.13965 D109 -0.00224 0.00000 0.00006 0.00001 0.00007 -0.00217 D110 -3.14025 -0.00000 -0.00002 -0.00001 -0.00002 -3.14028 D111 3.13259 0.00000 0.00020 0.00001 0.00021 3.13280 D112 -0.00541 0.00000 0.00012 -0.00001 0.00011 -0.00530 D113 0.00056 -0.00000 -0.00003 -0.00000 -0.00003 0.00053 D114 -3.14000 -0.00000 -0.00004 0.00000 -0.00004 -3.14004 D115 3.14088 0.00000 -0.00001 0.00001 -0.00000 3.14088 D116 0.00033 0.00000 -0.00003 0.00001 -0.00002 0.00031 D117 -0.00058 0.00000 0.00003 -0.00001 0.00002 -0.00056 D118 3.14156 -0.00000 -0.00001 -0.00001 -0.00002 3.14154 D119 3.13744 0.00000 0.00011 0.00000 0.00011 3.13755 D120 -0.00361 0.00000 0.00007 0.00000 0.00008 -0.00353 D121 0.00141 -0.00000 -0.00005 0.00001 -0.00004 0.00137 D122 -3.14072 0.00000 -0.00001 0.00001 -0.00000 -3.14073 D123 -3.14122 -0.00000 -0.00003 0.00000 -0.00003 -3.14124 D124 -0.00017 -0.00000 0.00001 0.00000 0.00001 -0.00016 Item Value Threshold Converged? Maximum Force 0.000052 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.009105 0.001800 NO RMS Displacement 0.001397 0.001200 NO Predicted change in Energy=-3.945040D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745982 -1.706610 2.555935 2 9 0 -3.577376 -1.129866 1.757190 3 9 0 -7.062643 -1.203596 -1.383212 4 8 0 -0.921330 0.292047 -1.312647 5 7 0 -2.135544 2.081398 0.701209 6 7 0 1.560222 -1.014302 0.220176 7 7 0 -1.824217 2.805350 -0.408345 8 7 0 -3.448240 3.837336 0.766916 9 7 0 8.709211 0.924983 -1.611877 10 6 0 -1.587440 -0.203941 -0.163276 11 6 0 -0.888511 -1.556221 0.232035 12 6 0 -1.444771 0.828432 0.989248 13 6 0 -3.074761 -0.471653 -0.478881 14 6 0 -0.808461 -2.524583 -0.961539 15 6 0 0.481493 -1.371699 0.844942 16 6 0 -3.991496 -0.919420 0.473150 17 6 0 -3.578420 -0.284147 -1.770738 18 6 0 2.665794 -0.968604 1.049679 19 6 0 -5.326798 -1.172476 0.206169 20 6 0 -4.912073 -0.523699 -2.093477 21 6 0 -3.105623 2.715946 1.385124 22 6 0 2.410142 -1.311846 2.353983 23 6 0 -5.760171 -0.964171 -1.092492 24 6 0 3.970281 -0.569803 0.490946 25 6 0 -2.640724 3.844260 -0.324772 26 6 0 5.146343 -0.620628 1.258615 27 6 0 4.056939 -0.124914 -0.838356 28 6 0 6.365752 -0.237378 0.723539 29 6 0 5.272522 0.260307 -1.384731 30 6 0 6.438166 0.207720 -0.606341 31 6 0 7.692793 0.603909 -1.162419 32 1 0 -1.517386 -2.011174 0.999264 33 1 0 -0.386437 1.049635 1.129705 34 1 0 -1.851815 0.442306 1.921057 35 1 0 -0.170979 -2.118417 -1.745625 36 1 0 -1.801058 -2.710757 -1.375381 37 1 0 -0.391464 -3.478951 -0.633366 38 1 0 -1.089907 1.249868 -1.374145 39 1 0 -2.898003 0.050926 -2.541395 40 1 0 -5.996018 -1.516964 0.983096 41 1 0 -5.284738 -0.374347 -3.098502 42 1 0 -3.519071 2.337310 2.306981 43 1 0 3.087057 -1.352916 3.192129 44 1 0 -2.647870 4.624598 -1.070282 45 1 0 5.116589 -0.968109 2.283580 46 1 0 3.158093 -0.083703 -1.438417 47 1 0 7.263500 -0.283244 1.327110 48 1 0 5.324069 0.602624 -2.410782 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434191 0.000000 3 F 8.760395 4.691977 0.000000 4 O 4.662669 4.301199 6.321206 0.000000 5 N 5.108053 3.675077 6.277921 2.954946 0.000000 6 N 2.568667 5.363831 8.772713 3.195965 4.844940 7 N 5.979186 4.821725 6.668067 2.819514 1.360934 8 N 7.178260 5.066597 6.564903 4.824824 2.193355 9 N 9.365307 12.904776 15.916486 9.655955 11.148829 10 C 3.885483 2.916397 5.697842 1.418013 2.504102 11 C 2.845118 3.120556 6.391656 2.408987 3.873951 12 C 3.698695 2.995441 6.427922 2.420831 1.459472 13 C 5.033220 2.384509 4.154125 2.432215 2.965267 14 C 3.931666 4.123544 6.406060 2.840673 5.073553 15 C 1.763411 4.167145 7.868094 3.064499 4.335138 16 C 5.234631 1.365483 3.599829 3.752685 3.535743 17 C 6.280442 3.627880 3.624275 2.757168 3.713248 18 C 2.549341 6.285200 10.030785 4.476302 5.698841 19 C 6.533402 2.338367 2.353775 4.884647 4.584415 20 C 7.418214 4.120254 2.364675 4.147429 4.722913 21 C 5.980355 3.892460 6.219686 4.233720 1.345899 22 C 1.722223 6.019938 10.183909 5.207241 5.908387 23 C 7.496149 3.593429 1.355830 5.004092 5.062684 24 C 3.994072 7.673602 11.208905 5.284277 6.659893 25 C 7.111990 5.473007 6.793711 4.068222 2.101315 26 C 4.714401 8.752781 12.505136 6.652895 7.787010 27 C 4.998541 8.125857 11.185058 5.018164 6.751661 28 C 6.090824 10.036471 13.626950 7.584715 8.811882 29 C 6.315630 9.493415 12.421727 6.194352 7.908663 30 C 6.787165 10.377210 13.596587 7.393792 8.872929 31 C 8.211141 11.770590 14.867370 8.621075 10.111987 32 H 2.763841 2.365315 6.089191 3.317385 4.149711 33 H 3.303541 3.914849 7.480877 2.612496 2.075457 34 H 3.430664 2.340114 6.385914 3.368267 2.062803 35 H 4.417446 4.985027 6.961557 2.561413 5.242610 36 H 4.790717 3.932877 5.473195 3.129647 5.233437 37 H 3.821861 4.624175 7.088310 3.868153 5.978327 38 H 5.249455 4.653589 6.457022 0.974485 2.468176 39 H 6.507714 4.509285 4.501048 2.339914 3.901107 40 H 6.925629 2.568831 2.614441 5.856229 5.284972 41 H 8.373599 5.202273 2.605920 4.761585 5.512341 42 H 5.882681 3.510980 6.221932 4.902353 2.134981 43 H 2.451627 6.820811 11.134291 6.250286 6.728652 44 H 8.046855 6.478613 7.318195 4.670190 3.141420 45 H 4.440920 8.711388 12.721419 7.139839 8.024763 46 H 4.940339 7.528140 10.282054 4.098621 6.106411 47 H 6.783364 10.882386 14.609286 8.619206 9.712122 48 H 7.138608 9.980443 12.559816 6.348809 8.216879 6 7 8 9 10 6 N 0.000000 7 N 5.141907 0.000000 8 N 6.994427 2.254703 0.000000 9 N 7.630550 10.767422 12.725725 0.000000 10 C 3.272842 3.028524 4.545300 10.459156 0.000000 11 C 2.508010 4.506544 5.994061 10.083286 1.572716 12 C 3.607925 2.450602 3.621715 10.482296 1.553854 13 C 4.718709 3.508217 4.500987 11.920414 1.543826 14 C 3.047632 5.453987 7.101409 10.144384 2.574765 15 C 1.296813 4.933028 6.525560 8.888536 2.580823 16 C 5.558289 4.398642 4.796682 13.002197 2.587747 17 C 5.559002 3.805041 4.841823 12.348000 2.560150 18 C 1.382914 6.043902 7.781929 6.869676 4.488426 19 C 6.888850 5.335616 5.379743 14.307836 3.880380 20 C 6.890884 4.843252 5.416944 13.706568 3.857603 21 C 6.086211 2.206020 1.325550 12.319897 3.637054 22 C 2.316038 6.520089 7.959491 7.772370 4.852289 23 C 7.437322 5.492639 5.644191 14.601427 4.342013 24 C 2.465619 6.765840 8.633278 5.395713 5.608041 25 C 6.445971 1.324010 1.357907 11.789820 4.186098 26 C 3.754144 7.943852 9.694435 4.829355 6.894870 27 C 2.853961 6.584782 8.637363 4.831590 5.685155 28 C 4.893884 8.809935 10.626364 3.506716 8.002551 29 C 4.240462 7.602254 9.668319 3.507738 6.983305 30 C 5.096155 8.663363 10.620780 2.585192 8.048361 31 C 6.491424 9.797369 11.760101 1.156810 9.368758 32 H 3.327522 5.027366 6.163380 10.955472 2.150000 33 H 2.979356 2.741413 4.156625 9.500665 2.164639 34 H 4.081262 3.318260 3.925155 11.146743 2.198175 35 H 2.842623 5.363301 7.247365 9.388182 2.859267 36 H 4.089251 5.600280 7.083796 11.123862 2.792662 37 H 3.257623 6.449485 8.051877 10.157481 3.518101 38 H 3.832951 1.972690 4.103762 9.807385 1.956349 39 H 5.351333 3.645514 5.058120 11.677132 2.727267 40 H 7.611273 6.166233 5.933501 15.130788 4.740650 41 H 7.633914 5.415037 6.004370 14.132548 4.723833 42 H 6.433295 3.234902 2.151022 12.918321 4.036252 43 H 3.358331 7.373954 8.690827 7.737953 5.867692 44 H 7.153357 2.103860 2.153061 11.956746 5.026128 45 H 4.111875 8.346271 9.937246 5.627195 7.177399 46 H 2.483975 5.850734 7.992601 5.644683 4.915335 47 H 5.855520 9.753861 11.490620 3.491066 8.975894 48 H 4.868566 7.743369 9.874945 3.493043 7.312372 11 12 13 14 15 11 C 0.000000 12 C 2.563078 0.000000 13 C 2.541924 2.549998 0.000000 14 C 1.539075 3.931052 3.095738 0.000000 15 C 1.512155 2.927780 3.899940 2.501299 0.000000 16 C 3.176818 3.131638 1.395444 3.842733 4.511144 17 C 3.586765 3.661668 1.399187 3.653359 4.950499 18 C 3.694174 4.486617 5.961327 4.305405 2.230600 19 C 4.454921 4.437001 2.456037 4.858714 5.846705 20 C 4.760584 4.832560 2.446496 4.703664 6.200319 21 C 4.949405 2.545163 3.692730 6.184410 5.465166 22 C 3.929822 4.615588 6.230185 4.777324 2.449587 23 C 5.083105 5.115637 2.798306 5.193406 6.548136 24 C 4.964666 5.614816 7.112159 5.363511 3.597220 25 C 5.704865 3.500310 4.340419 6.657689 6.190533 26 C 6.192630 6.753896 8.404025 6.634291 4.743001 27 C 5.258503 5.875187 7.149167 5.426389 4.143885 28 C 7.389537 7.887384 9.519663 7.716224 5.993824 29 C 6.623597 7.147067 8.428135 6.701720 5.530718 30 C 7.582516 8.066715 9.538006 7.752757 6.331093 31 C 8.958205 9.390163 10.842705 9.060857 7.741794 32 H 1.091378 2.840552 2.642055 2.147304 2.104343 33 H 2.801495 1.090289 3.482664 4.162504 2.587905 34 H 2.788344 1.087679 2.844401 4.266190 3.145308 35 H 2.177626 4.217345 3.570493 1.089102 2.773868 36 H 2.179330 4.271331 2.727566 1.091410 3.454410 37 H 2.166302 4.721851 4.033335 1.091972 2.718080 38 H 3.239524 2.426760 2.775748 3.807353 3.777071 39 H 3.783239 3.896388 2.135017 3.673606 4.991206 40 H 5.162583 5.120036 3.429839 5.630955 6.480612 41 H 5.640578 5.736003 3.428685 5.406217 7.056549 42 H 5.136617 2.883722 3.981045 6.455125 5.647904 43 H 4.960708 5.490758 7.226405 5.813847 3.506936 44 H 6.556974 4.483301 5.148181 7.382821 7.029692 45 H 6.373063 6.924904 8.658861 6.932505 4.869977 46 H 4.618844 5.283172 6.318202 4.681758 3.746578 47 H 8.323157 8.785440 10.496510 8.684357 6.885698 48 H 7.088106 7.578153 8.684852 7.034746 6.160214 16 17 18 19 20 16 C 0.000000 17 C 2.368382 0.000000 18 C 6.682388 6.885741 0.000000 19 C 1.385043 2.784621 8.039564 0.000000 20 C 2.755291 1.392902 8.215925 2.425135 0.000000 21 C 3.851280 4.379904 6.855485 4.630699 5.085196 22 C 6.683750 7.343866 1.372728 8.030739 8.603250 23 C 2.362508 2.383797 8.694009 1.384819 1.383928 24 C 7.969470 7.885410 1.474080 9.320943 9.250815 25 C 5.015368 4.473682 7.294649 5.715289 5.231291 26 C 9.176401 9.241844 2.513537 10.540344 10.602719 27 C 8.193204 7.693724 2.492343 9.499628 9.065182 28 C 10.382700 10.252324 3.785598 11.741286 11.627850 29 C 9.521844 8.876069 3.772480 10.813390 10.239285 30 C 10.545786 10.096026 4.284499 11.873478 11.470591 31 C 11.896143 11.322496 5.712871 13.211295 12.689405 32 H 2.754985 3.860491 4.311437 3.980456 4.827166 33 H 4.159891 4.514454 3.660028 5.495258 5.774570 34 H 2.920440 4.139836 4.812354 4.198078 5.139535 35 H 4.577872 3.869862 4.145247 5.593458 5.014190 36 H 3.379937 3.033770 5.372968 4.159140 3.870051 37 H 4.553659 4.653716 4.298989 5.512002 5.594761 38 H 4.066636 2.950116 4.990174 5.129950 4.274568 39 H 3.350340 1.081274 6.700082 3.865859 2.141798 40 H 2.152954 3.866293 8.679407 1.081732 3.409812 41 H 3.837483 2.163935 8.987297 3.399946 1.082248 42 H 3.767282 4.848025 7.124776 4.472123 5.430457 43 H 7.595175 8.378597 2.217036 8.929807 9.623477 44 H 5.909624 5.045031 8.000822 6.512453 5.716511 45 H 9.286401 9.618132 2.743886 10.649963 10.951264 46 H 7.447760 6.747682 2.686267 8.711111 8.108654 47 H 11.305260 11.275809 4.656778 12.671339 12.649221 48 H 9.869825 8.969411 4.637885 11.110373 10.302810 21 22 23 24 25 21 C 0.000000 22 C 6.898221 0.000000 23 C 5.169958 8.874293 0.000000 24 C 7.852650 2.540781 9.866331 0.000000 25 C 2.100706 7.698858 5.782850 7.990916 0.000000 26 C 8.901891 3.027277 11.162337 1.405355 9.114864 27 C 8.019766 3.783091 9.856195 1.404450 7.802359 28 C 9.943176 4.411313 12.282679 2.429586 9.943608 29 C 9.159452 4.964158 11.104281 2.429625 8.751439 30 C 10.066828 5.224708 12.264138 2.810523 9.784168 31 C 11.294089 6.628846 13.544223 4.238904 10.862002 32 H 5.001704 4.213051 4.844882 5.696527 6.107459 33 H 3.199344 3.859573 6.153908 4.691651 3.873918 34 H 2.651169 4.629121 5.131753 6.079999 4.152037 35 H 6.464116 4.911164 5.744382 4.954845 6.608478 36 H 6.226667 5.796492 4.336491 6.432357 6.691567 37 H 7.058166 4.633530 5.946253 5.362092 7.667061 38 H 3.718341 5.719412 5.176162 5.691685 3.199544 39 H 4.750051 7.348353 3.364780 7.533507 4.401022 40 H 5.141355 8.519679 2.160849 10.023294 6.458424 41 H 5.865267 9.477325 2.144296 9.928631 5.699213 42 H 1.078946 6.962336 5.242015 8.236485 3.157295 43 H 7.626938 1.078141 9.837811 2.947836 8.496276 44 H 3.143487 8.517655 6.396972 8.556819 1.079242 45 H 9.054515 2.729096 11.388668 2.164764 9.494119 46 H 7.419201 4.055868 8.968295 2.149042 7.091923 47 H 10.794314 5.066317 13.264016 3.409777 10.856272 48 H 9.483393 5.904165 11.271784 3.409891 8.848592 26 27 28 29 30 26 C 0.000000 27 C 2.414502 0.000000 28 C 1.385693 2.789764 0.000000 29 C 2.789130 1.387286 2.426447 0.000000 30 C 2.415166 2.415516 1.404257 1.402634 0.000000 31 C 3.720928 3.722315 2.454718 2.454627 1.428383 32 H 6.812207 6.165056 8.084939 7.546251 8.413813 33 H 5.780835 4.999642 6.885741 6.242535 7.092100 34 H 7.109351 6.545951 8.332132 7.856051 8.669865 35 H 6.288302 4.761563 7.236293 5.951494 7.098568 36 H 7.718352 6.425816 8.787483 7.672213 8.774608 37 H 6.512826 5.574933 7.616361 6.828421 7.761193 38 H 7.022891 5.354169 7.886637 6.438932 7.638552 39 H 8.922027 7.162575 9.826499 8.254647 9.535883 40 H 11.181750 10.311034 12.430529 11.650978 12.653449 41 H 11.307191 9.614437 12.262164 10.714267 11.999006 42 H 9.216174 8.564556 10.336636 9.758831 10.590995 43 H 2.918112 4.323594 4.253023 5.322254 5.300367 44 H 9.679148 8.219861 10.397211 9.048675 10.113363 45 H 1.082673 3.402986 2.127934 3.871669 3.388330 46 H 3.393436 1.081525 3.871272 2.142903 3.396491 47 H 2.144964 3.872511 1.082752 3.407862 2.158808 48 H 3.872003 2.146499 3.408031 1.082875 2.157120 31 32 33 34 35 31 C 0.000000 32 H 9.815239 0.000000 33 H 8.409903 3.265671 0.000000 34 H 10.031624 2.642178 1.772686 0.000000 35 H 8.342068 3.059204 4.283749 4.777768 0.000000 36 H 10.058110 2.491752 4.734676 4.561895 1.773445 37 H 9.072202 2.467296 4.859685 4.902444 1.771098 38 H 8.808968 4.055885 2.608492 3.477214 3.511093 39 H 10.694500 4.323729 4.558768 4.600126 3.574348 40 H 14.017306 4.505846 6.170601 4.678987 6.460553 41 H 13.157572 5.802054 6.625618 6.135784 5.569792 42 H 11.863697 4.962477 3.585733 2.553374 6.891070 43 H 6.633555 5.142261 4.700107 5.406561 5.965082 44 H 11.095212 7.042335 4.768059 5.203208 7.215215 45 H 4.580717 6.837183 5.973777 7.118943 6.746560 46 H 4.594833 5.614048 4.521438 6.054909 3.913714 47 H 2.677515 8.955287 7.767694 9.163414 8.251123 48 H 2.677548 8.078729 6.733852 8.383546 6.167824 36 37 38 39 40 36 H 0.000000 37 H 1.768521 0.000000 38 H 4.023965 4.837180 0.000000 39 H 3.192142 4.731105 2.463564 0.000000 40 H 4.958351 6.154134 6.105888 4.947526 0.000000 41 H 4.534753 6.297586 4.817477 2.487514 4.297783 42 H 6.480304 7.228863 4.542472 5.396298 4.769001 43 H 6.826386 5.590576 6.713596 8.406249 9.349277 44 H 7.390373 8.423169 3.729394 4.810947 7.290078 45 H 8.017397 6.719490 7.537836 9.410234 11.201898 46 H 5.612359 4.977466 4.452870 6.157190 9.576832 47 H 9.765372 8.523759 8.912161 10.878104 13.321231 48 H 7.925781 7.244707 6.529368 8.241597 12.006475 41 42 43 44 45 41 H 0.000000 42 H 6.299993 0.000000 43 H 10.517442 7.618542 0.000000 44 H 6.004682 4.170921 9.316019 0.000000 45 H 11.726336 9.246673 2.256665 10.139703 0.000000 46 H 8.609399 8.029560 4.801864 7.484172 4.297806 47 H 13.306111 11.139627 4.697358 11.316786 2.448081 48 H 10.675871 10.171901 6.342001 9.029122 4.954521 46 47 48 46 H 0.000000 47 H 4.954020 0.000000 48 H 2.471436 4.303253 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): 0.2702969 0.0616796 0.0586936 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 3073.6937717972 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 : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-115195.chk" B after Tr= 0.000013 -0.000087 0.000026 Rot= 1.000000 -0.000057 -0.000006 0.000004 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= 42661323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1515. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2440 922. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1515. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3068 1959. Error on total polarization charges = 0.01880 SCF Done: E(RB3LYP) = -1795.82154756 A.U. after 9 cycles NFock= 9 Conv=0.72D-08 -V/T= 2.0034 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000021278 0.000003953 -0.000039700 2 9 -0.000005264 0.000003133 -0.000011711 3 9 -0.000036230 -0.000006682 -0.000004792 4 8 0.000018165 0.000005548 -0.000016439 5 7 -0.000007110 -0.000003630 0.000051417 6 7 0.000009804 0.000001562 0.000014046 7 7 0.000013353 0.000000876 -0.000024170 8 7 0.000029589 -0.000012392 -0.000016669 9 7 -0.000032059 -0.000006516 0.000010797 10 6 -0.000004278 -0.000014425 0.000042444 11 6 -0.000004216 0.000008203 -0.000016976 12 6 0.000000767 0.000012680 -0.000011897 13 6 -0.000012695 0.000006091 -0.000064313 14 6 0.000004101 -0.000013765 -0.000015400 15 6 0.000009811 -0.000009786 0.000045659 16 6 -0.000008749 -0.000012035 0.000044010 17 6 0.000010580 0.000001095 0.000014996 18 6 -0.000025363 -0.000000046 -0.000016038 19 6 -0.000007264 -0.000004347 0.000009714 20 6 -0.000040282 -0.000012264 0.000007985 21 6 -0.000005328 -0.000019252 -0.000011766 22 6 0.000015294 -0.000004032 0.000018938 23 6 0.000072564 0.000020885 -0.000013513 24 6 0.000018282 0.000000392 -0.000003656 25 6 -0.000026524 0.000019210 0.000021815 26 6 0.000012945 0.000008949 -0.000010515 27 6 -0.000005503 0.000006557 -0.000023328 28 6 -0.000028712 -0.000009189 0.000007540 29 6 0.000006134 -0.000006920 0.000024756 30 6 -0.000006395 0.000005961 -0.000016508 31 6 0.000038382 0.000009750 -0.000012858 32 1 0.000006450 -0.000005536 0.000005457 33 1 0.000000811 -0.000002630 -0.000006014 34 1 0.000000546 0.000001856 0.000001317 35 1 -0.000002373 0.000004406 0.000006058 36 1 -0.000000185 0.000001661 -0.000001505 37 1 -0.000003863 0.000001546 -0.000001547 38 1 -0.000000789 0.000008899 -0.000002333 39 1 0.000008847 0.000003244 0.000008284 40 1 0.000000267 -0.000001040 -0.000001253 41 1 -0.000001873 0.000000582 0.000002603 42 1 -0.000004270 0.000004944 0.000006102 43 1 0.000009339 -0.000000615 -0.000006237 44 1 -0.000000770 0.000001934 0.000001762 45 1 -0.000001488 -0.000002870 0.000006651 46 1 0.000001582 -0.000000968 0.000003964 47 1 0.000006633 0.000000741 0.000000597 48 1 -0.000001386 0.000004278 -0.000007774 ------------------------------------------------------------------- Cartesian Forces: Max 0.000072564 RMS 0.000016709 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000037034 RMS 0.000007764 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= -6.04D-08 DEPred=-3.95D-08 R= 1.53D+00 Trust test= 1.53D+00 RLast= 5.60D-03 DXMaxT set to 3.53D-01 ITU= 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00064 0.00257 0.00309 0.00378 0.00656 Eigenvalues --- 0.00805 0.00892 0.01234 0.01487 0.01516 Eigenvalues --- 0.01669 0.01758 0.01778 0.02031 0.02042 Eigenvalues --- 0.02050 0.02110 0.02116 0.02140 0.02150 Eigenvalues --- 0.02153 0.02156 0.02164 0.02187 0.02193 Eigenvalues --- 0.02228 0.02240 0.02280 0.02284 0.02299 Eigenvalues --- 0.02363 0.02470 0.02483 0.02913 0.03439 Eigenvalues --- 0.03751 0.04756 0.04913 0.05140 0.05432 Eigenvalues --- 0.05496 0.05635 0.05664 0.05954 0.06384 Eigenvalues --- 0.07041 0.07938 0.08726 0.09456 0.13002 Eigenvalues --- 0.14993 0.15934 0.15981 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16004 0.16007 0.16019 Eigenvalues --- 0.16025 0.16049 0.16145 0.16445 0.17284 Eigenvalues --- 0.17627 0.19049 0.19334 0.21507 0.22117 Eigenvalues --- 0.22489 0.23018 0.23331 0.23648 0.24060 Eigenvalues --- 0.24108 0.24692 0.24850 0.24993 0.25003 Eigenvalues --- 0.25079 0.25366 0.25510 0.25757 0.25899 Eigenvalues --- 0.27061 0.27197 0.27859 0.28694 0.30097 Eigenvalues --- 0.30987 0.31662 0.32970 0.33606 0.34587 Eigenvalues --- 0.34712 0.34749 0.34853 0.35028 0.35273 Eigenvalues --- 0.35469 0.35632 0.35668 0.35715 0.35738 Eigenvalues --- 0.35790 0.35836 0.36124 0.36163 0.36353 Eigenvalues --- 0.36454 0.38311 0.41098 0.41359 0.41623 Eigenvalues --- 0.42379 0.42804 0.43894 0.45177 0.45605 Eigenvalues --- 0.45916 0.46481 0.46986 0.47379 0.47509 Eigenvalues --- 0.47620 0.48220 0.48679 0.49971 0.50853 Eigenvalues --- 0.51971 0.53047 0.54210 0.57487 0.61837 Eigenvalues --- 0.65280 0.67998 1.32292 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-8.47658863D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. 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: 2.42506 -1.42506 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00208489 RMS(Int)= 0.00000204 Iteration 2 RMS(Cart)= 0.00000343 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33236 -0.00003 0.00001 -0.00007 -0.00006 3.33230 R2 3.25453 0.00002 -0.00006 0.00005 -0.00001 3.25452 R3 2.58039 -0.00001 0.00002 -0.00003 -0.00001 2.58038 R4 2.56215 0.00004 0.00007 0.00002 0.00009 2.56224 R5 2.67966 0.00003 -0.00001 0.00005 0.00003 2.67969 R6 1.84151 0.00001 0.00000 0.00001 0.00001 1.84152 R7 2.57179 0.00003 0.00000 0.00003 0.00003 2.57182 R8 2.75800 -0.00001 0.00003 -0.00001 0.00002 2.75802 R9 2.54338 -0.00001 -0.00005 0.00000 -0.00005 2.54333 R10 2.45062 -0.00000 -0.00002 0.00001 -0.00001 2.45061 R11 2.61333 -0.00002 0.00003 -0.00003 0.00000 2.61333 R12 2.50202 0.00001 -0.00002 0.00002 -0.00001 2.50201 R13 2.50493 -0.00000 0.00004 -0.00002 0.00002 2.50495 R14 2.56607 -0.00003 0.00003 -0.00004 -0.00001 2.56607 R15 2.18605 -0.00003 -0.00000 -0.00001 -0.00001 2.18604 R16 2.97200 0.00001 -0.00006 0.00000 -0.00006 2.97195 R17 2.93636 0.00000 -0.00002 0.00001 -0.00001 2.93635 R18 2.91741 0.00002 -0.00002 0.00005 0.00003 2.91743 R19 2.90843 0.00001 0.00000 0.00001 0.00001 2.90844 R20 2.85756 0.00001 -0.00002 0.00002 0.00000 2.85756 R21 2.06241 0.00000 0.00001 0.00000 0.00002 2.06242 R22 2.06035 -0.00000 -0.00000 0.00000 0.00000 2.06035 R23 2.05541 -0.00000 0.00001 -0.00000 0.00001 2.05542 R24 2.63701 0.00003 -0.00003 0.00004 0.00001 2.63702 R25 2.64408 -0.00002 0.00001 -0.00003 -0.00002 2.64406 R26 2.05811 -0.00001 0.00001 -0.00001 -0.00000 2.05810 R27 2.06247 0.00000 0.00002 -0.00000 0.00001 2.06248 R28 2.06353 -0.00000 0.00001 -0.00000 0.00000 2.06353 R29 2.61735 -0.00000 0.00005 -0.00002 0.00003 2.61738 R30 2.63220 0.00002 -0.00000 0.00002 0.00002 2.63223 R31 2.04331 0.00000 0.00000 -0.00000 0.00000 2.04331 R32 2.59408 0.00001 0.00001 0.00001 0.00002 2.59410 R33 2.78561 0.00001 -0.00002 0.00003 0.00000 2.78561 R34 2.61693 0.00000 -0.00006 0.00002 -0.00004 2.61689 R35 2.04418 -0.00000 -0.00001 -0.00000 -0.00001 2.04417 R36 2.61525 -0.00003 0.00001 -0.00004 -0.00002 2.61522 R37 2.04515 -0.00000 -0.00001 -0.00000 -0.00001 2.04514 R38 2.03891 0.00000 0.00001 0.00000 0.00001 2.03892 R39 2.03739 0.00000 -0.00000 -0.00000 -0.00001 2.03738 R40 2.65574 -0.00000 0.00002 -0.00000 0.00001 2.65575 R41 2.65403 0.00001 -0.00002 0.00001 -0.00001 2.65401 R42 2.03947 0.00000 0.00000 0.00000 0.00001 2.03948 R43 2.61858 -0.00002 -0.00000 -0.00002 -0.00002 2.61856 R44 2.04596 0.00001 0.00001 0.00000 0.00002 2.04597 R45 2.62159 -0.00000 0.00002 -0.00000 0.00001 2.62160 R46 2.04379 -0.00000 0.00000 -0.00001 -0.00000 2.04378 R47 2.65366 0.00001 -0.00002 0.00001 -0.00001 2.65366 R48 2.04610 0.00001 -0.00000 0.00001 0.00001 2.04611 R49 2.65059 -0.00001 -0.00001 -0.00001 -0.00002 2.65057 R50 2.04634 0.00001 -0.00000 0.00001 0.00000 2.04634 R51 2.69925 0.00001 0.00001 0.00000 0.00001 2.69927 A1 1.55842 0.00000 0.00000 0.00001 0.00001 1.55843 A2 1.88987 0.00001 0.00005 -0.00002 0.00004 1.88990 A3 2.10519 -0.00001 -0.00003 -0.00000 -0.00003 2.10516 A4 1.90538 -0.00000 0.00001 0.00001 0.00002 1.90539 A5 2.27262 0.00001 0.00002 -0.00000 0.00001 2.27263 A6 1.96615 0.00001 0.00002 0.00000 0.00003 1.96618 A7 1.79761 -0.00001 0.00002 -0.00002 0.00000 1.79761 A8 1.79830 0.00002 0.00000 0.00003 0.00003 1.79834 A9 1.87101 -0.00000 0.00004 -0.00005 -0.00001 1.87101 A10 1.90253 -0.00000 0.00004 -0.00005 -0.00001 1.90252 A11 1.92571 0.00000 -0.00007 0.00006 -0.00001 1.92570 A12 1.92200 0.00001 0.00001 0.00001 0.00002 1.92203 A13 1.90755 -0.00000 0.00005 -0.00003 0.00002 1.90757 A14 1.93403 -0.00000 -0.00007 0.00006 -0.00001 1.93401 A15 1.94892 -0.00000 -0.00002 0.00000 -0.00002 1.94890 A16 1.98186 0.00000 0.00005 -0.00003 0.00002 1.98188 A17 1.85361 0.00000 0.00006 0.00000 0.00006 1.85367 A18 1.92195 0.00000 0.00003 -0.00000 0.00003 1.92198 A19 1.88901 0.00000 -0.00006 0.00003 -0.00003 1.88897 A20 1.86292 -0.00000 -0.00006 0.00000 -0.00006 1.86286 A21 1.96118 0.00001 -0.00001 0.00003 0.00002 1.96121 A22 1.88670 0.00000 -0.00006 0.00003 -0.00002 1.88668 A23 1.87205 -0.00001 0.00003 -0.00003 0.00000 1.87205 A24 1.89597 -0.00001 0.00010 -0.00005 0.00004 1.89601 A25 1.94465 -0.00000 -0.00005 0.00001 -0.00004 1.94461 A26 1.90173 0.00000 -0.00001 0.00001 -0.00000 1.90173 A27 2.15205 -0.00001 0.00002 -0.00005 -0.00003 2.15203 A28 2.10866 0.00001 -0.00001 0.00003 0.00002 2.10868 A29 2.02242 0.00001 -0.00002 0.00002 0.00001 2.02243 A30 1.93277 -0.00001 0.00001 -0.00004 -0.00002 1.93275 A31 1.93273 0.00000 -0.00001 -0.00000 -0.00001 1.93272 A32 1.91420 0.00000 0.00005 -0.00001 0.00004 1.91424 A33 1.89966 0.00000 -0.00003 0.00002 -0.00002 1.89964 A34 1.89524 0.00000 -0.00003 0.00003 0.00000 1.89525 A35 1.88827 -0.00000 -0.00000 0.00001 0.00001 1.88828 A36 1.97689 0.00000 -0.00001 0.00001 -0.00000 1.97689 A37 2.10132 0.00001 -0.00012 0.00006 -0.00006 2.10126 A38 2.20433 -0.00001 0.00013 -0.00007 0.00007 2.20439 A39 2.08491 0.00001 0.00001 -0.00000 0.00001 2.08493 A40 2.03252 0.00000 -0.00003 0.00003 -0.00001 2.03251 A41 2.16575 -0.00001 0.00002 -0.00002 -0.00000 2.16575 A42 2.13594 -0.00000 -0.00000 -0.00001 -0.00001 2.13593 A43 2.06357 -0.00001 0.00002 -0.00004 -0.00002 2.06355 A44 2.08364 0.00001 -0.00002 0.00005 0.00002 2.08367 A45 1.99630 -0.00000 -0.00005 0.00001 -0.00004 1.99625 A46 2.08181 0.00000 -0.00003 0.00000 -0.00003 2.08178 A47 2.20508 -0.00000 0.00008 -0.00001 0.00007 2.20515 A48 2.04316 -0.00001 -0.00002 -0.00001 -0.00003 2.04313 A49 2.11318 0.00000 -0.00005 0.00003 -0.00002 2.11316 A50 2.12685 0.00000 0.00007 -0.00002 0.00005 2.12690 A51 2.06451 -0.00001 -0.00000 -0.00002 -0.00002 2.06449 A52 2.11897 0.00000 -0.00003 0.00003 -0.00000 2.11897 A53 2.09970 0.00000 0.00003 -0.00001 0.00002 2.09972 A54 1.92640 -0.00001 -0.00001 -0.00002 -0.00003 1.92638 A55 2.14707 0.00001 0.00000 0.00004 0.00004 2.14712 A56 2.20969 -0.00001 0.00000 -0.00002 -0.00002 2.20968 A57 1.92697 -0.00001 0.00004 -0.00003 0.00001 1.92698 A58 2.10226 0.00002 -0.00006 0.00005 -0.00001 2.10225 A59 2.25395 -0.00000 0.00002 -0.00002 0.00001 2.25396 A60 2.06593 -0.00001 0.00001 -0.00003 -0.00002 2.06591 A61 2.08268 -0.00001 -0.00003 0.00000 -0.00003 2.08265 A62 2.13458 0.00002 0.00002 0.00003 0.00005 2.13463 A63 2.12202 -0.00001 0.00006 -0.00001 0.00005 2.12207 A64 2.09331 0.00001 -0.00000 -0.00001 -0.00001 2.09330 A65 2.06785 0.00000 -0.00006 0.00002 -0.00004 2.06781 A66 1.99707 -0.00001 -0.00003 -0.00000 -0.00003 1.99704 A67 2.12684 0.00000 0.00005 -0.00002 0.00004 2.12688 A68 2.15927 0.00000 -0.00003 0.00002 -0.00001 2.15926 A69 2.11238 -0.00000 0.00002 -0.00001 0.00001 2.11239 A70 2.10103 -0.00000 0.00007 -0.00001 0.00006 2.10109 A71 2.06976 0.00000 -0.00008 0.00001 -0.00007 2.06968 A72 2.11157 -0.00001 0.00004 -0.00002 0.00002 2.11159 A73 2.07822 0.00000 0.00001 -0.00002 -0.00001 2.07822 A74 2.09339 0.00001 -0.00005 0.00004 -0.00001 2.09338 A75 2.09293 0.00000 0.00003 0.00000 0.00004 2.09297 A76 2.09748 0.00000 -0.00004 0.00002 -0.00002 2.09746 A77 2.09276 -0.00000 0.00001 -0.00002 -0.00001 2.09275 A78 2.09348 0.00001 0.00001 0.00001 0.00003 2.09351 A79 2.09748 -0.00000 -0.00001 -0.00001 -0.00002 2.09746 A80 2.09223 -0.00000 0.00000 -0.00001 -0.00001 2.09222 A81 2.08815 -0.00000 -0.00005 -0.00000 -0.00005 2.08810 A82 2.09659 0.00000 0.00004 -0.00001 0.00003 2.09662 A83 2.09845 0.00000 0.00001 0.00001 0.00002 2.09846 A84 3.14083 0.00000 0.00001 0.00000 0.00001 3.14085 A85 3.14114 -0.00000 -0.00005 0.00007 0.00002 3.14116 D1 0.00895 -0.00000 0.00005 -0.00015 -0.00010 0.00885 D2 3.11428 -0.00000 0.00003 0.00003 0.00006 3.11434 D3 -0.00585 0.00000 0.00003 0.00011 0.00014 -0.00571 D4 3.13306 0.00000 0.00029 0.00008 0.00037 3.13343 D5 -2.76988 -0.00000 0.00061 -0.00034 0.00027 -2.76960 D6 -0.68981 0.00000 0.00068 -0.00038 0.00029 -0.68951 D7 1.43773 0.00000 0.00057 -0.00031 0.00026 1.43799 D8 3.14112 0.00000 -0.00017 0.00015 -0.00002 3.14110 D9 -0.00310 0.00000 -0.00003 0.00016 0.00013 -0.00297 D10 -1.00877 -0.00000 -0.00018 0.00005 -0.00014 -1.00890 D11 1.08327 -0.00000 -0.00010 0.00002 -0.00008 1.08318 D12 3.13152 -0.00000 -0.00013 0.00003 -0.00010 3.13142 D13 2.13607 -0.00000 -0.00035 0.00003 -0.00032 2.13575 D14 -2.05508 -0.00001 -0.00028 0.00000 -0.00027 -2.05535 D15 -0.00683 -0.00000 -0.00030 0.00002 -0.00029 -0.00711 D16 -0.00051 -0.00000 0.00005 -0.00023 -0.00017 -0.00068 D17 -3.13725 -0.00000 -0.00002 -0.00003 -0.00005 -3.13730 D18 3.13813 -0.00000 0.00021 -0.00021 -0.00000 3.13812 D19 0.00139 0.00000 0.00014 -0.00002 0.00012 0.00151 D20 -0.00942 0.00000 -0.00011 0.00014 0.00003 -0.00939 D21 -3.11221 -0.00000 -0.00009 -0.00005 -0.00014 -3.11235 D22 0.00486 -0.00000 0.00014 -0.00006 0.00008 0.00494 D23 -3.13449 -0.00000 -0.00008 -0.00006 -0.00015 -3.13464 D24 0.00581 -0.00000 0.00000 -0.00005 -0.00005 0.00576 D25 -3.13921 -0.00000 0.00000 -0.00006 -0.00006 -3.13927 D26 0.00379 0.00000 -0.00005 0.00019 0.00014 0.00392 D27 3.14031 -0.00000 0.00003 -0.00002 0.00001 3.14032 D28 -0.00614 -0.00000 0.00003 -0.00008 -0.00005 -0.00619 D29 3.13896 -0.00000 0.00003 -0.00007 -0.00004 3.13892 D30 -0.91392 -0.00000 0.00023 -0.00017 0.00006 -0.91385 D31 1.27184 0.00000 0.00029 -0.00019 0.00010 1.27194 D32 -2.96949 -0.00000 0.00028 -0.00020 0.00008 -2.96942 D33 -2.98141 0.00000 0.00015 -0.00008 0.00006 -2.98134 D34 -0.79565 0.00000 0.00020 -0.00011 0.00010 -0.79555 D35 1.24620 0.00000 0.00020 -0.00012 0.00008 1.24628 D36 1.17334 -0.00000 0.00020 -0.00014 0.00005 1.17340 D37 -2.92408 0.00000 0.00025 -0.00017 0.00009 -2.92400 D38 -0.88223 -0.00000 0.00025 -0.00018 0.00007 -0.88217 D39 1.14410 0.00000 -0.00027 0.00020 -0.00007 1.14403 D40 -0.94254 0.00000 -0.00026 0.00018 -0.00008 -0.94262 D41 -3.03762 0.00000 -0.00028 0.00019 -0.00008 -3.03771 D42 -3.09105 0.00000 -0.00019 0.00011 -0.00007 -3.09112 D43 1.10549 -0.00000 -0.00018 0.00009 -0.00009 1.10541 D44 -0.98959 -0.00000 -0.00019 0.00011 -0.00009 -0.98968 D45 -0.97839 0.00000 -0.00016 0.00012 -0.00004 -0.97843 D46 -3.06503 0.00000 -0.00016 0.00010 -0.00005 -3.06508 D47 1.12307 0.00000 -0.00017 0.00012 -0.00005 1.12302 D48 -3.10042 0.00000 -0.00010 0.00006 -0.00004 -3.10046 D49 0.05226 0.00000 -0.00017 0.00008 -0.00009 0.05217 D50 1.12958 0.00001 -0.00014 0.00011 -0.00003 1.12955 D51 -2.00092 0.00000 -0.00021 0.00013 -0.00008 -2.00101 D52 -0.99161 -0.00000 -0.00014 0.00008 -0.00006 -0.99167 D53 2.16108 -0.00000 -0.00022 0.00010 -0.00012 2.16096 D54 1.12821 -0.00000 -0.00003 0.00016 0.00013 1.12834 D55 -0.98084 0.00000 0.00001 0.00016 0.00017 -0.98067 D56 -3.06358 0.00000 -0.00002 0.00016 0.00014 -3.06343 D57 -1.09039 -0.00000 -0.00010 0.00019 0.00010 -1.09029 D58 3.08375 0.00000 -0.00006 0.00020 0.00014 3.08389 D59 1.00101 -0.00000 -0.00009 0.00020 0.00011 1.00113 D60 -3.12078 0.00000 -0.00001 0.00018 0.00017 -3.12061 D61 1.05336 0.00000 0.00003 0.00018 0.00021 1.05357 D62 -1.02938 0.00000 -0.00000 0.00019 0.00018 -1.02920 D63 1.92151 0.00000 0.00055 -0.00025 0.00029 1.92181 D64 -1.26141 0.00000 0.00052 -0.00005 0.00048 -1.26094 D65 -2.16156 -0.00000 0.00058 -0.00028 0.00030 -2.16126 D66 0.93870 -0.00000 0.00055 -0.00007 0.00048 0.93919 D67 -0.11490 -0.00000 0.00049 -0.00024 0.00024 -0.11465 D68 2.98537 -0.00000 0.00046 -0.00004 0.00043 2.98579 D69 0.00797 0.00000 -0.00006 0.00003 -0.00003 0.00794 D70 -3.13443 -0.00000 -0.00008 0.00002 -0.00006 -3.13449 D71 3.13898 0.00000 0.00001 0.00001 0.00002 3.13900 D72 -0.00343 0.00000 -0.00001 -0.00000 -0.00001 -0.00343 D73 3.13446 -0.00000 0.00006 -0.00002 0.00004 3.13450 D74 0.00219 -0.00000 0.00006 -0.00003 0.00003 0.00222 D75 0.00317 -0.00000 -0.00001 -0.00001 -0.00001 0.00316 D76 -3.12910 -0.00000 -0.00001 -0.00001 -0.00002 -3.12912 D77 -3.14076 -0.00000 -0.00001 -0.00000 -0.00001 -3.14077 D78 0.00142 -0.00000 -0.00002 -0.00000 -0.00002 0.00140 D79 0.00162 -0.00000 0.00001 0.00001 0.00002 0.00164 D80 -3.13938 0.00000 0.00000 0.00001 0.00001 -3.13937 D81 -0.00121 0.00000 0.00001 0.00000 0.00002 -0.00119 D82 -3.14050 0.00000 -0.00000 -0.00001 -0.00001 -3.14050 D83 3.13096 0.00000 0.00001 0.00001 0.00002 3.13099 D84 -0.00833 0.00000 -0.00000 -0.00000 -0.00000 -0.00833 D85 0.00203 -0.00000 -0.00010 -0.00005 -0.00015 0.00188 D86 -3.13657 -0.00000 -0.00039 -0.00002 -0.00041 -3.13699 D87 3.14120 0.00000 0.00014 -0.00005 0.00009 3.14129 D88 0.00260 -0.00000 -0.00015 -0.00002 -0.00017 0.00243 D89 -3.04148 -0.00000 -0.00367 -0.00015 -0.00382 -3.04530 D90 0.10114 -0.00000 -0.00369 -0.00012 -0.00381 0.09733 D91 0.10265 -0.00000 -0.00393 -0.00015 -0.00407 0.09857 D92 -3.03793 -0.00000 -0.00394 -0.00013 -0.00406 -3.04199 D93 -3.14147 0.00000 0.00001 0.00001 0.00002 -3.14145 D94 0.00061 -0.00000 -0.00000 -0.00001 -0.00001 0.00060 D95 -0.00048 0.00000 0.00002 0.00001 0.00003 -0.00045 D96 -3.14158 -0.00000 0.00001 -0.00001 -0.00000 -3.14158 D97 3.14129 -0.00000 -0.00002 -0.00002 -0.00004 3.14125 D98 -0.00079 0.00000 -0.00001 0.00000 -0.00001 -0.00080 D99 -0.00257 0.00000 -0.00001 -0.00001 -0.00002 -0.00259 D100 3.13852 0.00000 0.00001 0.00001 0.00002 3.13854 D101 -3.13658 0.00000 -0.00021 0.00001 -0.00020 -3.13678 D102 0.01175 -0.00000 -0.00040 0.00000 -0.00040 0.01134 D103 0.00401 -0.00000 -0.00020 -0.00001 -0.00021 0.00379 D104 -3.13085 -0.00000 -0.00039 -0.00002 -0.00041 -3.13127 D105 3.13743 -0.00000 0.00018 -0.00001 0.00017 3.13760 D106 -0.00293 -0.00000 0.00014 -0.00002 0.00012 -0.00281 D107 -0.00318 0.00000 0.00017 0.00001 0.00018 -0.00300 D108 3.13965 -0.00000 0.00013 0.00000 0.00013 3.13979 D109 -0.00217 0.00000 0.00010 0.00001 0.00011 -0.00207 D110 -3.14028 -0.00000 -0.00003 0.00000 -0.00003 -3.14031 D111 3.13280 0.00000 0.00029 0.00001 0.00031 3.13311 D112 -0.00530 0.00000 0.00016 0.00000 0.00017 -0.00513 D113 0.00053 -0.00000 -0.00004 -0.00001 -0.00005 0.00048 D114 -3.14004 -0.00000 -0.00006 0.00000 -0.00006 -3.14010 D115 3.14088 0.00000 -0.00001 0.00001 -0.00000 3.14088 D116 0.00031 0.00000 -0.00002 0.00001 -0.00001 0.00030 D117 -0.00056 -0.00000 0.00003 -0.00000 0.00003 -0.00053 D118 3.14154 -0.00000 -0.00002 -0.00001 -0.00004 3.14150 D119 3.13755 0.00000 0.00016 0.00001 0.00017 3.13772 D120 -0.00353 0.00000 0.00011 -0.00000 0.00010 -0.00343 D121 0.00137 0.00000 -0.00006 -0.00000 -0.00006 0.00131 D122 -3.14073 0.00000 -0.00001 0.00001 0.00001 -3.14072 D123 -3.14124 -0.00000 -0.00004 -0.00001 -0.00005 -3.14129 D124 -0.00016 0.00000 0.00001 0.00001 0.00002 -0.00014 Item Value Threshold Converged? Maximum Force 0.000037 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.013675 0.001800 NO RMS Displacement 0.002085 0.001200 NO Predicted change in Energy=-4.238396D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745933 -1.708249 2.555197 2 9 0 -3.577224 -1.130395 1.757015 3 9 0 -7.062933 -1.202548 -1.382949 4 8 0 -0.921343 0.292159 -1.312685 5 7 0 -2.135119 2.081155 0.701732 6 7 0 1.560131 -1.014351 0.219936 7 7 0 -1.823598 2.805414 -0.407587 8 7 0 -3.447610 3.837192 0.767822 9 7 0 8.708995 0.925546 -1.611809 10 6 0 -1.587403 -0.204071 -0.163368 11 6 0 -0.888589 -1.556507 0.231496 12 6 0 -1.444525 0.827993 0.989400 13 6 0 -3.074798 -0.471515 -0.478916 14 6 0 -0.808698 -2.524499 -0.962397 15 6 0 0.481446 -1.372317 0.844438 16 6 0 -3.991471 -0.919477 0.473096 17 6 0 -3.578597 -0.283497 -1.770634 18 6 0 2.665697 -0.969017 1.049466 19 6 0 -5.326861 -1.172244 0.206210 20 6 0 -4.912337 -0.522761 -2.093277 21 6 0 -3.105270 2.715508 1.385675 22 6 0 2.410064 -1.313250 2.353525 23 6 0 -5.760336 -0.963438 -1.092316 24 6 0 3.970143 -0.569824 0.490910 25 6 0 -2.639974 3.844403 -0.323771 26 6 0 5.145547 -0.616641 1.259853 27 6 0 4.057454 -0.128592 -0.839561 28 6 0 6.364919 -0.233277 0.724798 29 6 0 5.273024 0.256741 -1.385904 30 6 0 6.438015 0.208025 -0.606307 31 6 0 7.692616 0.604363 -1.162358 32 1 0 -1.517438 -2.011697 0.998616 33 1 0 -0.386160 1.049021 1.129904 34 1 0 -1.851607 0.441663 1.921111 35 1 0 -0.171115 -2.118183 -1.746320 36 1 0 -1.801327 -2.710308 -1.376346 37 1 0 -0.391912 -3.479077 -0.634560 38 1 0 -1.089597 1.250068 -1.373799 39 1 0 -2.898221 0.051755 -2.541251 40 1 0 -5.996008 -1.516889 0.983126 41 1 0 -5.285113 -0.373007 -3.098196 42 1 0 -3.518920 2.336623 2.307345 43 1 0 3.087020 -1.355122 3.191593 44 1 0 -2.646942 4.625017 -1.068999 45 1 0 5.115341 -0.960872 2.285909 46 1 0 3.159125 -0.090351 -1.440589 47 1 0 7.262130 -0.276015 1.329400 48 1 0 5.325045 0.596160 -2.412897 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434039 0.000000 3 F 8.760315 4.691987 0.000000 4 O 4.662827 4.301212 6.321251 0.000000 5 N 5.108363 3.675234 6.277894 2.954933 0.000000 6 N 2.568630 5.363627 8.772793 3.195874 4.844497 7 N 5.979443 4.821961 6.668262 2.819524 1.360951 8 N 7.178610 5.066777 6.564705 4.824706 2.193324 9 N 9.365424 12.904536 15.916497 9.655779 11.148215 10 C 3.885564 2.916391 5.697873 1.418030 2.504126 11 C 2.845044 3.120504 6.391733 2.408970 3.873957 12 C 3.698966 2.995484 6.427880 2.420833 1.459482 13 C 5.033224 2.384522 4.154143 2.432229 2.965308 14 C 3.931490 4.123526 6.406237 2.840591 5.073536 15 C 1.763378 4.167029 7.868146 3.064551 4.335117 16 C 5.234530 1.365480 3.599849 3.752700 3.535832 17 C 6.280469 3.627884 3.624301 2.757189 3.713192 18 C 2.549350 6.284961 10.030824 4.476291 5.698447 19 C 6.533289 2.338370 2.353783 4.884680 4.584469 20 C 7.418202 4.120254 2.364686 4.147463 4.722859 21 C 5.980734 3.892506 6.219287 4.233591 1.345873 22 C 1.722215 6.019708 10.183868 5.207371 5.908392 23 C 7.496041 3.593402 1.355876 5.004092 5.062643 24 C 3.994098 7.673331 11.208945 5.284185 6.659306 25 C 7.112298 5.473274 6.793831 4.068179 2.101329 26 C 4.714459 8.752020 12.504986 6.652144 7.784452 27 C 4.998587 8.126139 11.185332 5.018894 6.753260 28 C 6.090887 10.035761 13.626786 7.583999 8.809527 29 C 6.315696 9.493629 12.421971 6.194901 7.909948 30 C 6.787268 10.376978 13.596635 7.393660 8.872328 31 C 8.211260 11.770362 14.867407 8.620925 10.111385 32 H 2.763671 2.365286 6.089260 3.317408 4.149831 33 H 3.303882 3.914845 7.480861 2.612566 2.075449 34 H 3.430948 2.340096 6.385778 3.368260 2.062813 35 H 4.417247 4.985044 6.961866 2.561374 5.242586 36 H 4.790583 3.932924 5.473380 3.129415 5.233349 37 H 3.821658 4.624084 7.088385 3.868123 5.978346 38 H 5.249554 4.653696 6.457256 0.974491 2.468126 39 H 6.507785 4.509281 4.501085 2.339918 3.900991 40 H 6.925446 2.568812 2.614470 5.856247 5.285033 41 H 8.373604 5.202268 2.605927 4.761616 5.512243 42 H 5.883145 3.510909 6.221256 4.902230 2.134986 43 H 2.451608 6.820606 11.134238 6.250522 6.728903 44 H 8.047153 6.478931 7.318474 4.670196 3.141447 45 H 4.441037 8.710291 12.721214 7.138734 8.020767 46 H 4.940384 7.528929 10.282547 4.100353 6.110155 47 H 6.783413 10.881380 14.608995 8.618159 9.708682 48 H 7.138664 9.980960 12.560181 6.349823 8.219499 6 7 8 9 10 6 N 0.000000 7 N 5.141402 0.000000 8 N 6.993935 2.254677 0.000000 9 N 7.630514 10.766594 12.724911 0.000000 10 C 3.272682 3.028602 4.545249 10.458959 0.000000 11 C 2.508046 4.506554 5.994016 10.083252 1.572687 12 C 3.607529 2.450605 3.621702 10.481878 1.553848 13 C 4.718648 3.508398 4.500923 11.920277 1.543840 14 C 3.047919 5.453972 7.101312 10.144507 2.574727 15 C 1.296805 4.932973 6.525514 8.888525 2.580815 16 C 5.558181 4.398874 4.796723 13.002029 2.587747 17 C 5.559050 3.805166 4.841590 12.347952 2.560168 18 C 1.382915 6.043435 7.781484 6.869731 4.488315 19 C 6.888815 5.335856 5.379725 14.307730 3.880398 20 C 6.890969 4.843409 5.416688 13.706571 3.857628 21 C 6.085784 2.206027 1.325562 12.319323 3.636948 22 C 2.316016 6.520048 7.959514 7.772556 4.852296 23 C 7.437327 5.492814 5.644011 14.601358 4.341998 24 C 2.465601 6.765128 8.632585 5.395765 5.607867 25 C 6.445463 1.324007 1.357904 11.788887 4.186141 26 C 3.754305 7.941020 9.691288 4.829383 6.894084 27 C 2.853721 6.586483 8.639277 4.831605 5.685714 28 C 4.893971 8.807255 10.623384 3.506750 8.001820 29 C 4.240280 7.603609 9.669934 3.507739 6.983724 30 C 5.096139 8.662573 10.620012 2.585193 8.048189 31 C 6.491405 9.796561 11.759311 1.156802 9.368580 32 H 3.327533 5.027494 6.163467 10.955439 2.150027 33 H 2.978858 2.741354 4.156618 9.500215 2.164665 34 H 4.080922 3.318274 3.925165 11.146388 2.198142 35 H 2.842854 5.363275 7.247263 9.388223 2.859272 36 H 4.089472 5.600195 7.083606 11.123927 2.792545 37 H 3.258144 6.449501 8.051817 10.157865 3.518080 38 H 3.832577 1.972669 4.103654 9.806853 1.956393 39 H 5.351415 3.645542 5.057799 11.677107 2.727273 40 H 7.611192 6.166474 5.933539 15.130641 4.740648 41 H 7.634048 5.415148 6.004023 14.132609 4.723856 42 H 6.432968 3.234926 2.151029 12.917926 4.036125 43 H 3.358312 7.374166 8.691155 7.738264 5.867786 44 H 7.152852 2.103881 2.153056 11.955669 5.026219 45 H 4.112253 8.341985 9.932278 5.627178 7.176245 46 H 2.483526 5.854918 7.996975 5.644680 4.916681 47 H 5.855668 9.750014 11.486182 3.491114 8.974841 48 H 4.868278 7.746300 9.878296 3.493044 7.313186 11 12 13 14 15 11 C 0.000000 12 C 2.563070 0.000000 13 C 2.541929 2.549993 0.000000 14 C 1.539081 3.931030 3.095757 0.000000 15 C 1.512157 2.927754 3.899946 2.501329 0.000000 16 C 3.176800 3.131638 1.395451 3.842757 4.511091 17 C 3.586812 3.661620 1.399178 3.653448 4.950563 18 C 3.694208 4.486288 5.961271 4.305641 2.230615 19 C 4.454947 4.436988 2.456054 4.858810 5.846690 20 C 4.760646 4.832510 2.446495 4.703796 6.200388 21 C 4.949335 2.545156 3.692525 6.184283 5.465142 22 C 3.929795 4.615584 6.230165 4.777331 2.449572 23 C 5.083122 5.115563 2.798278 5.193506 6.548132 24 C 4.964687 5.614358 7.112062 5.363784 3.597219 25 C 5.704867 3.500321 4.340541 6.657652 6.190488 26 C 6.192872 6.751975 8.403479 6.635612 4.743148 27 C 5.258274 5.876387 7.149593 5.425393 4.143735 28 C 7.389699 7.885666 9.519136 7.717325 5.993912 29 C 6.623392 7.147997 8.428471 6.700895 5.530594 30 C 7.582520 8.066293 9.537904 7.752956 6.331102 31 C 8.958195 9.389750 10.842592 9.061021 7.741799 32 H 1.091386 2.840641 2.642088 2.147290 2.104309 33 H 2.801490 1.090289 3.482686 4.162488 2.587877 34 H 2.788348 1.087681 2.844331 4.266192 3.145295 35 H 2.177614 4.217309 3.570603 1.089100 2.773838 36 H 2.179335 4.271257 2.727509 1.091417 3.454439 37 H 2.166337 4.721874 4.033303 1.091973 2.718203 38 H 3.239481 2.426691 2.775912 3.807297 3.776989 39 H 3.783287 3.896316 2.134998 3.673687 4.991294 40 H 5.162582 5.120011 3.429845 5.631032 6.480551 41 H 5.640651 5.735936 3.428677 5.406371 7.056641 42 H 5.136561 2.883758 3.980721 6.455001 5.647943 43 H 4.960665 5.490951 7.226437 5.813750 3.506915 44 H 6.557007 4.483325 5.148388 7.382824 7.029656 45 H 6.373584 6.921909 8.658066 6.934743 4.870330 46 H 4.618384 5.286000 6.319169 4.679462 3.746298 47 H 8.323417 8.782954 10.495729 8.685982 6.885837 48 H 7.087738 7.580003 8.685481 7.033154 6.159998 16 17 18 19 20 16 C 0.000000 17 C 2.368387 0.000000 18 C 6.682256 6.885790 0.000000 19 C 1.385058 2.784638 8.039488 0.000000 20 C 2.755295 1.392914 8.215996 2.425139 0.000000 21 C 3.851138 4.379537 6.855131 4.630466 5.084779 22 C 6.683616 7.343918 1.372740 8.030619 8.603283 23 C 2.362484 2.383783 8.693980 1.384800 1.383915 24 C 7.969308 7.885432 1.474082 9.320850 9.250875 25 C 5.015585 4.473699 7.294172 5.715504 5.231339 26 C 9.175827 9.241510 2.513580 10.539933 10.602515 27 C 8.193519 7.694164 2.492333 9.499905 9.065557 28 C 10.382150 10.251985 3.785626 11.740881 11.627633 29 C 9.522092 8.876433 3.772488 10.813620 10.239608 30 C 10.545641 10.096027 4.284552 11.873400 11.470641 31 C 11.895994 11.322478 5.712932 13.211210 12.689438 32 H 2.754987 3.860543 4.311426 3.980488 4.827222 33 H 4.159885 4.514462 3.659615 5.495247 5.774571 34 H 2.920354 4.139725 4.812049 4.197972 5.139406 35 H 4.577972 3.870090 4.145420 5.593647 5.014473 36 H 3.379977 3.033738 5.373171 4.159268 3.870108 37 H 4.553601 4.653747 4.299456 5.511996 5.594810 38 H 4.066794 2.950325 4.989868 5.130149 4.274800 39 H 3.350340 1.081275 6.700181 3.865877 2.141824 40 H 2.152952 3.866307 8.679269 1.081729 3.409823 41 H 3.837482 2.163939 8.987420 3.399945 1.082243 42 H 3.766957 4.847525 7.124536 4.471640 5.429840 43 H 7.595067 8.378694 2.217047 8.929688 9.623533 44 H 5.909926 5.045174 8.000328 6.512784 5.716711 45 H 9.285582 9.617636 2.744014 10.649385 10.950961 46 H 7.448534 6.748565 2.686243 8.711739 8.109345 47 H 11.304461 11.275266 4.656802 12.670733 12.648844 48 H 9.870338 8.970013 4.637873 11.110808 10.303307 21 22 23 24 25 21 C 0.000000 22 C 6.898299 0.000000 23 C 5.169570 8.874211 0.000000 24 C 7.852100 2.540840 9.866294 0.000000 25 C 2.100741 7.698844 5.782962 7.990166 0.000000 26 C 8.899159 3.027252 11.162045 1.405361 9.111702 27 C 8.021545 3.783267 9.856462 1.404444 7.804247 28 C 9.940652 4.411346 12.282379 2.429592 9.940577 29 C 9.160949 4.964348 11.104506 2.429638 8.752998 30 C 10.066268 5.224871 12.264105 2.810574 9.783300 31 C 11.293526 6.629029 13.544179 4.238964 10.861100 32 H 5.001748 4.212942 4.844897 5.696517 6.107594 33 H 3.199399 3.859591 6.153861 4.691093 3.873888 34 H 2.651176 4.629097 5.131589 6.079585 4.152067 35 H 6.463994 4.911123 5.744610 4.955061 6.608430 36 H 6.226436 5.796509 4.336586 6.432587 6.691449 37 H 7.058083 4.633630 5.946256 5.362644 7.667055 38 H 3.718218 5.719368 5.176354 5.691231 3.199500 39 H 4.749652 7.348467 3.364778 7.533578 4.400919 40 H 5.141167 8.519478 2.160859 10.023142 6.458669 41 H 5.864788 9.477398 2.144295 9.928755 5.699188 42 H 1.078952 6.962511 5.241378 8.236076 3.157328 43 H 7.627307 1.078137 9.837733 2.947930 8.496547 44 H 3.143519 8.517629 6.397233 8.556022 1.079246 45 H 9.050118 2.728968 11.388273 2.164814 9.489258 46 H 7.423156 4.056091 8.968855 2.149031 7.096416 47 H 10.790522 5.066285 13.263554 3.409776 10.851843 48 H 9.486358 5.904383 11.272175 3.409893 8.851952 26 27 28 29 30 26 C 0.000000 27 C 2.414472 0.000000 28 C 1.385684 2.789726 0.000000 29 C 2.789100 1.387293 2.426400 0.000000 30 C 2.415181 2.415531 1.404254 1.402623 0.000000 31 C 3.720956 3.722341 2.454746 2.454636 1.428391 32 H 6.812474 6.164771 8.085129 7.546000 8.413809 33 H 5.778503 5.001127 6.883710 6.243666 7.091620 34 H 7.107561 6.547022 8.330546 7.856902 8.669501 35 H 6.289563 4.760408 7.237336 5.950530 7.098695 36 H 7.719588 6.424851 8.788519 7.671370 8.774758 37 H 6.515043 5.573565 7.618256 6.827323 7.761663 38 H 7.021235 5.355207 7.885064 6.439704 7.638052 39 H 8.921735 7.163079 9.826194 8.255065 9.535918 40 H 11.181291 10.311239 12.430081 11.651144 12.653322 41 H 11.307105 9.614818 12.262057 10.714606 11.999118 42 H 9.213685 8.566315 10.334366 9.760342 10.590602 43 H 2.917963 4.323924 4.253027 5.322612 5.300626 44 H 9.675816 8.221823 10.393958 9.050310 10.112386 45 H 1.082682 3.402996 2.127888 3.871648 3.388318 46 H 3.393411 1.081523 3.871233 2.142903 3.396494 47 H 2.144945 3.872477 1.082755 3.407822 2.158801 48 H 3.871975 2.146494 3.407995 1.082878 2.157109 31 32 33 34 35 31 C 0.000000 32 H 9.815226 0.000000 33 H 8.409447 3.265734 0.000000 34 H 10.031272 2.642279 1.772689 0.000000 35 H 8.342154 3.059183 4.283700 4.777752 0.000000 36 H 10.058220 2.491806 4.734611 4.561871 1.773438 37 H 9.072631 2.467241 4.859736 4.902485 1.771099 38 H 8.808456 4.055923 2.608404 3.477155 3.511054 39 H 10.694510 4.323778 4.558768 4.600011 3.574585 40 H 14.017176 4.505847 6.170561 4.678868 6.460713 41 H 13.157666 5.802116 6.625612 6.135641 5.570116 42 H 11.863309 4.962518 3.585871 2.553426 6.890958 43 H 6.633851 5.142107 4.700366 5.406717 5.964955 44 H 11.094180 7.042498 4.768025 5.203246 7.215209 45 H 4.580704 6.837771 5.970137 7.116076 6.748693 46 H 4.594842 5.613514 4.524892 6.057350 3.911020 47 H 2.677544 8.955603 7.764784 9.161080 8.252683 48 H 2.677556 8.078299 6.736051 8.385214 6.166016 36 37 38 39 40 36 H 0.000000 37 H 1.768531 0.000000 38 H 4.023822 4.837153 0.000000 39 H 3.192049 4.731156 2.463741 0.000000 40 H 4.958498 6.154103 6.106064 4.947541 0.000000 41 H 4.534811 6.297666 4.817704 2.487541 4.297793 42 H 6.480064 7.228787 4.542360 5.395811 4.768551 43 H 6.826311 5.590491 6.713713 8.406421 9.349058 44 H 7.390300 8.423196 3.729411 4.810966 7.290437 45 H 8.019535 6.723119 7.535448 9.409786 11.201271 46 H 5.610204 4.974234 4.455651 6.158173 9.577362 47 H 9.766939 8.526494 8.909970 10.877597 13.320582 48 H 7.924162 7.242487 6.531076 8.242267 12.006839 41 42 43 44 45 41 H 0.000000 42 H 6.299318 0.000000 43 H 10.517538 7.619010 0.000000 44 H 6.004817 4.170946 9.316277 0.000000 45 H 11.726194 9.242532 2.256055 10.134624 0.000000 46 H 8.610036 8.033275 4.802286 7.488871 4.297834 47 H 13.305876 11.136126 4.697210 11.312035 2.447988 48 H 10.676346 10.174754 6.342441 9.032736 4.954503 46 47 48 46 H 0.000000 47 H 4.953984 0.000000 48 H 2.471414 4.303228 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): 0.2702891 0.0616814 0.0586962 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 3073.7003107511 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 : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-115195.chk" B after Tr= 0.000014 -0.000096 0.000024 Rot= 1.000000 -0.000080 -0.000008 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= 42525675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 41. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3417 678. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 41. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2448 723. Error on total polarization charges = 0.01880 SCF Done: E(RB3LYP) = -1795.82154763 A.U. after 10 cycles NFock= 10 Conv=0.55D-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 -0.000015481 -0.000005911 -0.000027187 2 9 -0.000003647 0.000002755 -0.000012252 3 9 -0.000010875 -0.000003443 0.000000313 4 8 0.000014749 0.000005729 -0.000013761 5 7 0.000000732 -0.000027641 0.000023666 6 7 0.000012202 -0.000005810 0.000001403 7 7 0.000025091 -0.000001168 -0.000014543 8 7 0.000010045 -0.000014783 -0.000014532 9 7 -0.000017291 -0.000001832 0.000004862 10 6 -0.000005268 0.000001843 0.000028137 11 6 -0.000002765 -0.000006567 -0.000012910 12 6 -0.000005539 0.000013743 -0.000004282 13 6 -0.000010128 0.000004801 -0.000048710 14 6 0.000004345 -0.000012015 -0.000017899 15 6 0.000004331 0.000002076 0.000044818 16 6 -0.000017864 -0.000011709 0.000038912 17 6 0.000005098 -0.000000378 0.000008986 18 6 -0.000031411 -0.000006159 -0.000012239 19 6 0.000016688 -0.000003363 0.000020871 20 6 -0.000022240 -0.000007224 0.000008943 21 6 -0.000003355 0.000013270 -0.000005145 22 6 0.000017809 0.000005127 0.000014347 23 6 0.000028272 0.000015983 -0.000026770 24 6 0.000019440 0.000002817 0.000001880 25 6 -0.000029712 0.000012714 0.000034284 26 6 0.000011793 0.000003204 -0.000002132 27 6 -0.000001515 0.000009959 -0.000031277 28 6 -0.000015515 -0.000008731 0.000014757 29 6 0.000000154 -0.000004706 0.000015562 30 6 -0.000006587 0.000006728 -0.000017343 31 6 0.000016579 0.000002345 -0.000003222 32 1 0.000004235 0.000000874 0.000000747 33 1 -0.000000197 -0.000004852 -0.000007910 34 1 0.000001685 0.000004086 0.000001543 35 1 -0.000001335 0.000004010 0.000003559 36 1 0.000003606 0.000001074 0.000000962 37 1 -0.000004127 0.000003423 0.000000582 38 1 -0.000003372 0.000002255 -0.000001009 39 1 0.000007197 0.000003170 0.000007270 40 1 -0.000003120 -0.000001193 -0.000002258 41 1 -0.000003983 0.000000333 0.000000555 42 1 -0.000000818 0.000005271 0.000002444 43 1 0.000006549 -0.000000785 -0.000005460 44 1 0.000000664 -0.000001444 0.000002098 45 1 -0.000000774 -0.000001094 0.000001161 46 1 0.000002734 -0.000001086 0.000004775 47 1 0.000004734 0.000000399 0.000000020 48 1 -0.000001814 0.000003907 -0.000006613 ------------------------------------------------------------------- Cartesian Forces: Max 0.000048710 RMS 0.000012995 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000025584 RMS 0.000006332 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= -6.89D-08 DEPred=-4.24D-08 R= 1.63D+00 Trust test= 1.63D+00 RLast= 8.08D-03 DXMaxT set to 3.53D-01 ITU= 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00044 0.00253 0.00298 0.00392 0.00659 Eigenvalues --- 0.00780 0.00892 0.01274 0.01487 0.01530 Eigenvalues --- 0.01677 0.01761 0.01786 0.02031 0.02050 Eigenvalues --- 0.02076 0.02110 0.02116 0.02141 0.02150 Eigenvalues --- 0.02153 0.02156 0.02164 0.02187 0.02193 Eigenvalues --- 0.02229 0.02241 0.02280 0.02284 0.02302 Eigenvalues --- 0.02367 0.02471 0.02484 0.02908 0.03613 Eigenvalues --- 0.03888 0.04758 0.04899 0.05055 0.05425 Eigenvalues --- 0.05497 0.05639 0.05698 0.06000 0.06404 Eigenvalues --- 0.07052 0.07933 0.08744 0.09467 0.13083 Eigenvalues --- 0.15119 0.15890 0.15956 0.15982 0.16000 Eigenvalues --- 0.16000 0.16001 0.16004 0.16004 0.16010 Eigenvalues --- 0.16019 0.16075 0.16127 0.16357 0.17200 Eigenvalues --- 0.17634 0.19012 0.19352 0.20883 0.22050 Eigenvalues --- 0.22470 0.22870 0.23217 0.23649 0.24044 Eigenvalues --- 0.24133 0.24716 0.24809 0.24956 0.25008 Eigenvalues --- 0.25058 0.25333 0.25674 0.25764 0.25909 Eigenvalues --- 0.27045 0.27346 0.27585 0.28745 0.30037 Eigenvalues --- 0.31144 0.31593 0.32439 0.33718 0.34584 Eigenvalues --- 0.34716 0.34780 0.34854 0.35011 0.35265 Eigenvalues --- 0.35501 0.35633 0.35672 0.35705 0.35738 Eigenvalues --- 0.35788 0.35843 0.36055 0.36145 0.36296 Eigenvalues --- 0.36613 0.38837 0.40375 0.41153 0.41503 Eigenvalues --- 0.42230 0.42762 0.43908 0.45137 0.45308 Eigenvalues --- 0.45775 0.46465 0.46993 0.47335 0.47526 Eigenvalues --- 0.47557 0.48277 0.48672 0.50036 0.51072 Eigenvalues --- 0.51670 0.53165 0.54051 0.55210 0.61821 Eigenvalues --- 0.65404 0.70930 1.30677 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-5.80704465D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. 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: 1.85191 -0.85191 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00189894 RMS(Int)= 0.00000163 Iteration 2 RMS(Cart)= 0.00000273 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33230 -0.00002 -0.00005 -0.00003 -0.00008 3.33222 R2 3.25452 0.00002 -0.00001 0.00003 0.00001 3.25453 R3 2.58038 -0.00001 -0.00000 -0.00002 -0.00002 2.58036 R4 2.56224 0.00001 0.00007 -0.00001 0.00007 2.56230 R5 2.67969 0.00002 0.00003 0.00002 0.00005 2.67974 R6 1.84152 0.00000 0.00001 -0.00000 0.00001 1.84153 R7 2.57182 0.00001 0.00003 0.00001 0.00004 2.57186 R8 2.75802 -0.00001 0.00002 -0.00002 -0.00001 2.75801 R9 2.54333 0.00001 -0.00004 0.00002 -0.00002 2.54331 R10 2.45061 0.00000 -0.00001 0.00001 -0.00000 2.45060 R11 2.61333 -0.00002 0.00000 -0.00002 -0.00002 2.61331 R12 2.50201 0.00002 -0.00000 0.00002 0.00001 2.50202 R13 2.50495 -0.00001 0.00002 -0.00001 0.00001 2.50496 R14 2.56607 -0.00003 -0.00001 -0.00003 -0.00003 2.56603 R15 2.18604 -0.00002 -0.00001 -0.00000 -0.00001 2.18603 R16 2.97195 0.00001 -0.00005 0.00005 0.00000 2.97195 R17 2.93635 0.00000 -0.00001 0.00001 -0.00000 2.93635 R18 2.91743 0.00002 0.00002 0.00001 0.00003 2.91746 R19 2.90844 0.00001 0.00001 0.00002 0.00003 2.90847 R20 2.85756 0.00001 0.00000 0.00002 0.00002 2.85759 R21 2.06242 -0.00000 0.00001 -0.00000 0.00001 2.06243 R22 2.06035 -0.00000 0.00000 -0.00000 -0.00000 2.06034 R23 2.05542 -0.00000 0.00000 -0.00000 0.00000 2.05542 R24 2.63702 0.00002 0.00001 0.00002 0.00004 2.63706 R25 2.64406 -0.00001 -0.00001 -0.00002 -0.00003 2.64403 R26 2.05810 -0.00000 -0.00000 -0.00000 -0.00001 2.05809 R27 2.06248 -0.00000 0.00001 -0.00001 0.00000 2.06248 R28 2.06353 -0.00000 0.00000 -0.00001 -0.00000 2.06353 R29 2.61738 -0.00001 0.00002 -0.00002 0.00000 2.61738 R30 2.63223 0.00001 0.00002 0.00001 0.00003 2.63225 R31 2.04331 0.00000 0.00000 0.00000 0.00000 2.04332 R32 2.59410 0.00000 0.00002 0.00000 0.00002 2.59412 R33 2.78561 0.00001 0.00000 0.00002 0.00003 2.78564 R34 2.61689 0.00002 -0.00003 0.00003 -0.00000 2.61689 R35 2.04417 0.00000 -0.00000 0.00000 -0.00000 2.04417 R36 2.61522 -0.00002 -0.00002 -0.00002 -0.00004 2.61518 R37 2.04514 0.00000 -0.00001 0.00000 -0.00000 2.04514 R38 2.03892 -0.00000 0.00001 -0.00000 0.00000 2.03893 R39 2.03738 0.00000 -0.00001 -0.00000 -0.00001 2.03738 R40 2.65575 0.00000 0.00001 0.00000 0.00001 2.65576 R41 2.65401 0.00002 -0.00001 0.00002 0.00001 2.65403 R42 2.03948 -0.00000 0.00001 -0.00000 0.00000 2.03948 R43 2.61856 -0.00002 -0.00001 -0.00001 -0.00003 2.61853 R44 2.04597 0.00000 0.00001 -0.00000 0.00001 2.04599 R45 2.62160 -0.00001 0.00001 -0.00001 0.00000 2.62161 R46 2.04378 -0.00001 -0.00000 -0.00001 -0.00001 2.04377 R47 2.65366 0.00001 -0.00000 0.00002 0.00001 2.65367 R48 2.04611 0.00000 0.00000 0.00000 0.00001 2.04612 R49 2.65057 -0.00000 -0.00002 -0.00000 -0.00002 2.65055 R50 2.04634 0.00001 0.00000 0.00001 0.00001 2.04635 R51 2.69927 -0.00000 0.00001 -0.00001 0.00001 2.69927 A1 1.55843 0.00000 0.00001 0.00001 0.00002 1.55844 A2 1.88990 -0.00000 0.00003 -0.00002 0.00001 1.88992 A3 2.10516 -0.00000 -0.00002 0.00000 -0.00002 2.10513 A4 1.90539 -0.00001 0.00001 -0.00002 -0.00000 1.90539 A5 2.27263 0.00001 0.00001 0.00001 0.00002 2.27266 A6 1.96618 0.00000 0.00002 -0.00000 0.00002 1.96620 A7 1.79761 -0.00001 0.00000 -0.00001 -0.00001 1.79760 A8 1.79834 0.00001 0.00003 -0.00000 0.00002 1.79836 A9 1.87101 -0.00000 -0.00001 0.00002 0.00001 1.87102 A10 1.90252 -0.00000 -0.00001 -0.00001 -0.00001 1.90251 A11 1.92570 0.00000 -0.00001 -0.00002 -0.00004 1.92566 A12 1.92203 0.00000 0.00002 0.00002 0.00003 1.92206 A13 1.90757 -0.00000 0.00002 -0.00001 0.00001 1.90758 A14 1.93401 0.00000 -0.00001 0.00001 -0.00000 1.93401 A15 1.94890 0.00000 -0.00002 0.00003 0.00001 1.94891 A16 1.98188 0.00000 0.00002 0.00002 0.00004 1.98192 A17 1.85367 -0.00000 0.00005 -0.00003 0.00002 1.85369 A18 1.92198 -0.00000 0.00002 -0.00001 0.00001 1.92199 A19 1.88897 0.00000 -0.00003 0.00002 -0.00001 1.88896 A20 1.86286 -0.00000 -0.00005 -0.00003 -0.00007 1.86279 A21 1.96121 0.00001 0.00002 0.00001 0.00003 1.96124 A22 1.88668 0.00000 -0.00002 0.00001 -0.00001 1.88667 A23 1.87205 -0.00001 0.00000 -0.00001 -0.00001 1.87204 A24 1.89601 -0.00001 0.00004 -0.00004 -0.00001 1.89600 A25 1.94461 0.00000 -0.00004 0.00003 -0.00001 1.94460 A26 1.90173 0.00000 -0.00000 0.00001 0.00001 1.90174 A27 2.15203 -0.00001 -0.00002 -0.00002 -0.00005 2.15198 A28 2.10868 0.00000 0.00002 -0.00000 0.00002 2.10869 A29 2.02243 0.00001 0.00001 0.00002 0.00003 2.02246 A30 1.93275 -0.00001 -0.00002 -0.00001 -0.00003 1.93271 A31 1.93272 0.00000 -0.00001 0.00001 0.00000 1.93272 A32 1.91424 -0.00000 0.00003 -0.00002 0.00001 1.91425 A33 1.89964 0.00000 -0.00001 0.00001 -0.00000 1.89964 A34 1.89525 0.00001 0.00000 0.00002 0.00002 1.89527 A35 1.88828 0.00000 0.00001 -0.00000 0.00000 1.88828 A36 1.97689 0.00000 -0.00000 0.00000 -0.00000 1.97689 A37 2.10126 0.00001 -0.00005 0.00003 -0.00001 2.10125 A38 2.20439 -0.00002 0.00006 -0.00005 0.00001 2.20440 A39 2.08493 0.00000 0.00001 0.00000 0.00001 2.08494 A40 2.03251 0.00001 -0.00001 0.00002 0.00001 2.03252 A41 2.16575 -0.00001 -0.00000 -0.00002 -0.00003 2.16572 A42 2.13593 -0.00000 -0.00000 -0.00001 -0.00001 2.13592 A43 2.06355 -0.00001 -0.00001 -0.00002 -0.00004 2.06351 A44 2.08367 0.00001 0.00002 0.00003 0.00005 2.08371 A45 1.99625 0.00000 -0.00004 0.00001 -0.00002 1.99623 A46 2.08178 0.00001 -0.00002 0.00002 -0.00001 2.08177 A47 2.20515 -0.00001 0.00006 -0.00003 0.00003 2.20518 A48 2.04313 -0.00000 -0.00002 0.00000 -0.00002 2.04311 A49 2.11316 0.00001 -0.00002 0.00003 0.00001 2.11317 A50 2.12690 -0.00000 0.00004 -0.00003 0.00001 2.12691 A51 2.06449 -0.00000 -0.00002 -0.00001 -0.00003 2.06447 A52 2.11897 0.00001 -0.00000 0.00002 0.00001 2.11898 A53 2.09972 -0.00000 0.00002 -0.00001 0.00001 2.09973 A54 1.92638 0.00000 -0.00002 0.00001 -0.00001 1.92637 A55 2.14712 0.00000 0.00004 0.00000 0.00004 2.14716 A56 2.20968 -0.00001 -0.00001 -0.00002 -0.00003 2.20965 A57 1.92698 -0.00001 0.00001 -0.00002 -0.00001 1.92696 A58 2.10225 0.00001 -0.00001 0.00003 0.00002 2.10226 A59 2.25396 -0.00000 0.00000 -0.00001 -0.00000 2.25396 A60 2.06591 -0.00001 -0.00002 -0.00002 -0.00004 2.06587 A61 2.08265 -0.00000 -0.00002 0.00000 -0.00002 2.08263 A62 2.13463 0.00001 0.00004 0.00001 0.00005 2.13468 A63 2.12207 -0.00001 0.00004 -0.00002 0.00002 2.12209 A64 2.09330 0.00000 -0.00001 0.00001 -0.00000 2.09330 A65 2.06781 0.00001 -0.00004 0.00002 -0.00002 2.06779 A66 1.99704 0.00001 -0.00002 0.00001 -0.00001 1.99703 A67 2.12688 -0.00001 0.00003 -0.00002 0.00001 2.12688 A68 2.15926 -0.00000 -0.00001 0.00001 0.00000 2.15927 A69 2.11239 -0.00000 0.00001 -0.00001 0.00000 2.11239 A70 2.10109 0.00000 0.00005 -0.00000 0.00005 2.10115 A71 2.06968 0.00000 -0.00006 0.00001 -0.00005 2.06963 A72 2.11159 -0.00001 0.00001 -0.00001 -0.00000 2.11158 A73 2.07822 0.00000 -0.00001 -0.00001 -0.00001 2.07821 A74 2.09338 0.00001 -0.00001 0.00002 0.00001 2.09339 A75 2.09297 -0.00000 0.00003 -0.00001 0.00002 2.09299 A76 2.09746 0.00000 -0.00002 0.00001 -0.00001 2.09745 A77 2.09275 -0.00000 -0.00001 -0.00000 -0.00001 2.09274 A78 2.09351 0.00000 0.00002 -0.00000 0.00002 2.09353 A79 2.09746 -0.00000 -0.00002 -0.00000 -0.00002 2.09744 A80 2.09222 0.00000 -0.00000 0.00001 0.00000 2.09222 A81 2.08810 0.00000 -0.00004 0.00002 -0.00003 2.08808 A82 2.09662 -0.00000 0.00003 -0.00002 0.00001 2.09663 A83 2.09846 0.00000 0.00001 -0.00000 0.00001 2.09847 A84 3.14085 0.00000 0.00001 0.00002 0.00003 3.14087 A85 3.14116 -0.00000 0.00001 -0.00008 -0.00007 3.14109 D1 0.00885 0.00000 -0.00008 0.00030 0.00021 0.00906 D2 3.11434 0.00000 0.00005 -0.00001 0.00004 3.11439 D3 -0.00571 -0.00000 0.00012 -0.00024 -0.00012 -0.00583 D4 3.13343 -0.00000 0.00032 -0.00007 0.00025 3.13368 D5 -2.76960 -0.00000 0.00023 -0.00024 -0.00001 -2.76961 D6 -0.68951 -0.00000 0.00025 -0.00022 0.00003 -0.68948 D7 1.43799 -0.00000 0.00022 -0.00023 -0.00000 1.43799 D8 3.14110 -0.00000 -0.00002 -0.00013 -0.00015 3.14094 D9 -0.00297 -0.00000 0.00011 -0.00026 -0.00015 -0.00311 D10 -1.00890 -0.00000 -0.00012 -0.00013 -0.00024 -1.00914 D11 1.08318 -0.00000 -0.00007 -0.00017 -0.00024 1.08294 D12 3.13142 -0.00000 -0.00008 -0.00016 -0.00024 3.13118 D13 2.13575 -0.00000 -0.00028 0.00003 -0.00025 2.13550 D14 -2.05535 -0.00000 -0.00023 -0.00002 -0.00025 -2.05560 D15 -0.00711 -0.00000 -0.00024 -0.00001 -0.00025 -0.00736 D16 -0.00068 0.00000 -0.00015 0.00033 0.00018 -0.00050 D17 -3.13730 0.00000 -0.00004 0.00010 0.00006 -3.13724 D18 3.13812 0.00000 -0.00000 0.00019 0.00019 3.13832 D19 0.00151 0.00000 0.00010 -0.00004 0.00006 0.00157 D20 -0.00939 -0.00000 0.00003 -0.00027 -0.00025 -0.00964 D21 -3.11235 -0.00000 -0.00012 0.00006 -0.00006 -3.11241 D22 0.00494 0.00000 0.00007 0.00009 0.00015 0.00510 D23 -3.13464 0.00000 -0.00012 0.00009 -0.00003 -3.13467 D24 0.00576 0.00000 -0.00004 0.00011 0.00007 0.00583 D25 -3.13927 0.00000 -0.00005 0.00011 0.00005 -3.13922 D26 0.00392 -0.00000 0.00012 -0.00025 -0.00013 0.00379 D27 3.14032 -0.00000 0.00001 -0.00000 0.00000 3.14032 D28 -0.00619 0.00000 -0.00005 0.00008 0.00004 -0.00615 D29 3.13892 0.00000 -0.00003 0.00009 0.00005 3.13897 D30 -0.91385 0.00000 0.00005 0.00037 0.00042 -0.91343 D31 1.27194 0.00000 0.00008 0.00039 0.00047 1.27241 D32 -2.96942 -0.00000 0.00007 0.00035 0.00042 -2.96900 D33 -2.98134 0.00000 0.00005 0.00036 0.00041 -2.98093 D34 -0.79555 0.00000 0.00008 0.00038 0.00046 -0.79508 D35 1.24628 0.00000 0.00007 0.00034 0.00041 1.24669 D36 1.17340 0.00000 0.00004 0.00035 0.00039 1.17379 D37 -2.92400 -0.00000 0.00007 0.00037 0.00044 -2.92355 D38 -0.88217 -0.00000 0.00006 0.00033 0.00039 -0.88178 D39 1.14403 0.00000 -0.00006 0.00010 0.00004 1.14407 D40 -0.94262 0.00000 -0.00007 0.00011 0.00004 -0.94258 D41 -3.03771 0.00000 -0.00007 0.00011 0.00004 -3.03767 D42 -3.09112 0.00000 -0.00006 0.00013 0.00006 -3.09106 D43 1.10541 -0.00000 -0.00007 0.00014 0.00006 1.10547 D44 -0.98968 -0.00000 -0.00007 0.00013 0.00006 -0.98962 D45 -0.97843 0.00000 -0.00003 0.00013 0.00009 -0.97833 D46 -3.06508 0.00000 -0.00005 0.00014 0.00009 -3.06499 D47 1.12302 0.00000 -0.00005 0.00014 0.00009 1.12311 D48 -3.10046 0.00000 -0.00003 0.00009 0.00005 -3.10040 D49 0.05217 0.00000 -0.00008 0.00007 -0.00001 0.05216 D50 1.12955 0.00000 -0.00003 0.00008 0.00006 1.12960 D51 -2.00101 0.00000 -0.00007 0.00007 -0.00001 -2.00102 D52 -0.99167 -0.00000 -0.00005 0.00007 0.00001 -0.99166 D53 2.16096 -0.00000 -0.00010 0.00005 -0.00005 2.16091 D54 1.12834 0.00000 0.00011 0.00006 0.00017 1.12850 D55 -0.98067 0.00000 0.00015 0.00005 0.00019 -0.98047 D56 -3.06343 0.00000 0.00012 0.00006 0.00018 -3.06325 D57 -1.09029 -0.00000 0.00009 0.00002 0.00010 -1.09019 D58 3.08389 -0.00000 0.00012 0.00001 0.00013 3.08402 D59 1.00113 -0.00000 0.00010 0.00002 0.00012 1.00124 D60 -3.12061 0.00000 0.00015 0.00005 0.00019 -3.12042 D61 1.05357 0.00000 0.00018 0.00004 0.00022 1.05379 D62 -1.02920 0.00000 0.00016 0.00005 0.00021 -1.02899 D63 1.92181 0.00000 0.00025 -0.00005 0.00020 1.92200 D64 -1.26094 -0.00000 0.00041 -0.00041 0.00000 -1.26094 D65 -2.16126 0.00000 0.00026 -0.00001 0.00025 -2.16101 D66 0.93919 -0.00000 0.00041 -0.00036 0.00005 0.93924 D67 -0.11465 0.00000 0.00021 -0.00001 0.00020 -0.11445 D68 2.98579 -0.00000 0.00036 -0.00036 -0.00000 2.98579 D69 0.00794 0.00000 -0.00002 0.00001 -0.00001 0.00793 D70 -3.13449 0.00000 -0.00005 0.00002 -0.00003 -3.13452 D71 3.13900 0.00000 0.00002 0.00003 0.00005 3.13905 D72 -0.00343 0.00000 -0.00001 0.00004 0.00003 -0.00340 D73 3.13450 -0.00000 0.00003 -0.00002 0.00002 3.13452 D74 0.00222 -0.00000 0.00003 -0.00002 0.00001 0.00223 D75 0.00316 -0.00000 -0.00001 -0.00003 -0.00004 0.00312 D76 -3.12912 -0.00000 -0.00001 -0.00004 -0.00005 -3.12917 D77 -3.14077 -0.00000 -0.00001 -0.00001 -0.00002 -3.14080 D78 0.00140 -0.00000 -0.00002 -0.00000 -0.00002 0.00138 D79 0.00164 -0.00000 0.00001 -0.00002 -0.00001 0.00163 D80 -3.13937 -0.00000 0.00001 -0.00002 -0.00001 -3.13938 D81 -0.00119 0.00000 0.00002 0.00001 0.00003 -0.00116 D82 -3.14050 0.00000 -0.00001 0.00001 0.00001 -3.14050 D83 3.13099 0.00000 0.00002 0.00001 0.00003 3.13102 D84 -0.00833 0.00000 -0.00000 0.00002 0.00001 -0.00832 D85 0.00188 0.00000 -0.00013 0.00014 0.00001 0.00189 D86 -3.13699 -0.00000 -0.00035 -0.00004 -0.00040 -3.13738 D87 3.14129 0.00000 0.00008 0.00014 0.00021 3.14151 D88 0.00243 -0.00000 -0.00014 -0.00005 -0.00019 0.00223 D89 -3.04530 -0.00000 -0.00325 -0.00005 -0.00330 -3.04860 D90 0.09733 -0.00000 -0.00325 -0.00006 -0.00330 0.09403 D91 0.09857 -0.00000 -0.00347 -0.00004 -0.00351 0.09506 D92 -3.04199 -0.00000 -0.00346 -0.00005 -0.00351 -3.04550 D93 -3.14145 -0.00000 0.00002 -0.00001 0.00001 -3.14145 D94 0.00060 -0.00000 -0.00001 -0.00000 -0.00001 0.00059 D95 -0.00045 -0.00000 0.00003 -0.00002 0.00000 -0.00044 D96 -3.14158 -0.00000 -0.00000 -0.00001 -0.00001 -3.14159 D97 3.14125 0.00000 -0.00003 0.00002 -0.00001 3.14124 D98 -0.00080 0.00000 -0.00001 0.00001 -0.00000 -0.00080 D99 -0.00259 0.00000 -0.00001 0.00002 0.00001 -0.00258 D100 3.13854 0.00000 0.00001 0.00000 0.00002 3.13856 D101 -3.13678 -0.00000 -0.00017 -0.00001 -0.00018 -3.13696 D102 0.01134 -0.00000 -0.00034 -0.00002 -0.00036 0.01098 D103 0.00379 -0.00000 -0.00018 0.00000 -0.00018 0.00362 D104 -3.13127 -0.00000 -0.00035 -0.00001 -0.00036 -3.13162 D105 3.13760 0.00000 0.00014 0.00000 0.00015 3.13774 D106 -0.00281 -0.00000 0.00011 -0.00000 0.00010 -0.00270 D107 -0.00300 -0.00000 0.00015 -0.00001 0.00015 -0.00285 D108 3.13979 -0.00000 0.00011 -0.00001 0.00010 3.13989 D109 -0.00207 0.00000 0.00009 0.00000 0.00010 -0.00197 D110 -3.14031 -0.00000 -0.00003 -0.00000 -0.00003 -3.14034 D111 3.13311 0.00000 0.00026 0.00001 0.00027 3.13338 D112 -0.00513 0.00000 0.00014 0.00001 0.00015 -0.00498 D113 0.00048 0.00000 -0.00004 0.00000 -0.00004 0.00045 D114 -3.14010 0.00000 -0.00005 0.00000 -0.00005 -3.14014 D115 3.14088 0.00000 -0.00000 0.00001 0.00001 3.14088 D116 0.00030 0.00000 -0.00001 0.00001 -0.00000 0.00030 D117 -0.00053 -0.00000 0.00002 -0.00001 0.00002 -0.00051 D118 3.14150 -0.00000 -0.00003 0.00000 -0.00003 3.14147 D119 3.13772 0.00000 0.00014 -0.00000 0.00014 3.13787 D120 -0.00343 0.00000 0.00009 0.00001 0.00009 -0.00334 D121 0.00131 0.00000 -0.00005 0.00000 -0.00005 0.00126 D122 -3.14072 0.00000 0.00001 -0.00000 0.00000 -3.14072 D123 -3.14129 -0.00000 -0.00004 0.00000 -0.00004 -3.14133 D124 -0.00014 -0.00000 0.00002 -0.00001 0.00001 -0.00013 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.011908 0.001800 NO RMS Displacement 0.001899 0.001200 NO Predicted change in Energy=-2.903578D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745768 -1.709669 2.554291 2 9 0 -3.576730 -1.130603 1.757025 3 9 0 -7.063401 -1.201827 -1.381900 4 8 0 -0.921678 0.292403 -1.313183 5 7 0 -2.134832 2.080999 0.702037 6 7 0 1.560155 -1.014419 0.219544 7 7 0 -1.823460 2.805639 -0.407100 8 7 0 -3.447507 3.836859 0.768720 9 7 0 8.709212 0.925681 -1.611151 10 6 0 -1.587418 -0.204063 -0.163752 11 6 0 -0.888570 -1.556633 0.230594 12 6 0 -1.444158 0.827765 0.989181 13 6 0 -3.074933 -0.471340 -0.478952 14 6 0 -0.808562 -2.524150 -0.963695 15 6 0 0.481410 -1.372688 0.843763 16 6 0 -3.991350 -0.919415 0.473283 17 6 0 -3.579096 -0.282980 -1.770459 18 6 0 2.665623 -0.969356 1.049205 19 6 0 -5.326841 -1.172009 0.206744 20 6 0 -4.912966 -0.522075 -2.092752 21 6 0 -3.104910 2.715096 1.386295 22 6 0 2.409875 -1.314314 2.353061 23 6 0 -5.760657 -0.962887 -1.091617 24 6 0 3.970124 -0.569906 0.490923 25 6 0 -2.639993 3.844486 -0.322939 26 6 0 5.144839 -0.613240 1.261131 27 6 0 4.058191 -0.131955 -0.840589 28 6 0 6.364261 -0.229871 0.726235 29 6 0 5.273836 0.253384 -1.386761 30 6 0 6.438141 0.208038 -0.605954 31 6 0 7.692811 0.604407 -1.161833 32 1 0 -1.517429 -2.012185 0.997498 33 1 0 -0.385747 1.048756 1.129373 34 1 0 -1.850937 0.441237 1.920942 35 1 0 -0.170810 -2.117538 -1.747322 36 1 0 -1.801136 -2.709686 -1.377900 37 1 0 -0.391926 -3.478906 -0.636193 38 1 0 -1.089894 1.250339 -1.374038 39 1 0 -2.898894 0.052412 -2.541171 40 1 0 -5.995793 -1.516756 0.983782 41 1 0 -5.286053 -0.372069 -3.097515 42 1 0 -3.518432 2.335959 2.307921 43 1 0 3.086799 -1.356846 3.191118 44 1 0 -2.647153 4.625300 -1.067958 45 1 0 5.114071 -0.954571 2.288148 46 1 0 3.160394 -0.096317 -1.442560 47 1 0 7.260927 -0.269882 1.331841 48 1 0 5.326428 0.590210 -2.414583 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433390 0.000000 3 F 8.759830 4.691993 0.000000 4 O 4.663264 4.301213 6.321251 0.000000 5 N 5.108607 3.675113 6.277781 2.954984 0.000000 6 N 2.568587 5.363296 8.772997 3.196331 4.844310 7 N 5.979864 4.821971 6.668359 2.819673 1.360971 8 N 7.178843 5.066471 6.564162 4.824656 2.193310 9 N 9.365491 12.904158 15.917103 9.656286 11.148044 10 C 3.885662 2.916372 5.697877 1.418056 2.504148 11 C 2.845005 3.120529 6.391757 2.408999 3.873989 12 C 3.699178 2.995439 6.427842 2.420842 1.459478 13 C 5.033069 2.384538 4.154131 2.432233 2.965292 14 C 3.931355 4.123960 6.406750 2.840406 5.073564 15 C 1.763335 4.166672 7.868096 3.064898 4.335061 16 C 5.234060 1.365469 3.599855 3.752712 3.535741 17 C 6.280395 3.627894 3.624312 2.757180 3.713157 18 C 2.549351 6.284425 10.030864 4.476790 5.698207 19 C 6.532736 2.338370 2.353788 4.884685 4.584354 20 C 7.417996 4.120269 2.364687 4.147467 4.722803 21 C 5.980843 3.892231 6.218910 4.233571 1.345860 22 C 1.722223 6.019008 10.183592 5.207891 5.908332 23 C 7.495592 3.593386 1.355913 5.004055 5.062513 24 C 3.994123 7.672835 11.209168 5.284704 6.659005 25 C 7.112698 5.473138 6.793615 4.068229 2.101345 26 C 4.714472 8.750963 12.504926 6.652061 7.782360 27 C 4.998653 8.126310 11.186038 5.020211 6.755027 28 C 6.090900 10.034798 13.626850 7.583990 8.807683 29 C 6.315764 9.493753 12.422765 6.196074 7.911486 30 C 6.787330 10.376573 13.597111 7.394202 8.872129 31 C 8.211329 11.769985 14.867976 8.621466 10.111226 32 H 2.763545 2.365331 6.089009 3.317423 4.150016 33 H 3.304485 3.914835 7.480821 2.612541 2.075437 34 H 3.430802 2.340067 6.385782 3.368270 2.062800 35 H 4.417052 4.985457 6.962749 2.561268 5.242561 36 H 4.790499 3.933700 5.474038 3.128925 5.233369 37 H 3.821484 4.624392 7.088706 3.868039 5.978388 38 H 5.250054 4.653687 6.457242 0.974495 2.468194 39 H 6.507859 4.509266 4.501127 2.339858 3.900943 40 H 6.924764 2.568829 2.614463 5.856257 5.284907 41 H 8.373467 5.202280 2.605917 4.761631 5.512199 42 H 5.883128 3.510546 6.220733 4.902209 2.134999 43 H 2.451623 6.819855 11.133871 6.251131 6.729021 44 H 8.047635 6.478817 7.318279 4.670267 3.141468 45 H 4.441067 8.708795 12.720897 7.138263 8.017296 46 H 4.940460 7.529671 10.283570 4.102578 6.113871 47 H 6.783411 10.880093 14.608877 8.617849 9.705852 48 H 7.138740 9.981470 12.561278 6.351425 8.222297 6 7 8 9 10 6 N 0.000000 7 N 5.141437 0.000000 8 N 6.993795 2.254661 0.000000 9 N 7.630494 10.766668 12.724958 0.000000 10 C 3.272738 3.028736 4.545160 10.459057 0.000000 11 C 2.508061 4.506672 5.993955 10.083220 1.572687 12 C 3.607199 2.450603 3.621692 10.481519 1.553848 13 C 4.718779 3.508553 4.500675 11.920554 1.543855 14 C 3.047977 5.454032 7.101248 10.144385 2.574749 15 C 1.296803 4.933102 6.525442 8.888522 2.580856 16 C 5.558113 4.398960 4.796372 13.002058 2.587746 17 C 5.559409 3.805336 4.841262 12.348634 2.560179 18 C 1.382906 6.043449 7.781307 6.869761 4.488352 19 C 6.888811 5.335933 5.379264 14.307894 3.880396 20 C 6.891329 4.843568 5.416262 13.707358 3.857647 21 C 6.085509 2.206032 1.325565 12.319097 3.636882 22 C 2.316000 6.520247 7.959500 7.772657 4.852356 23 C 7.437478 5.492893 5.643499 14.601839 4.341965 24 C 2.465601 6.765084 8.632380 5.395781 5.607915 25 C 6.445502 1.324014 1.357887 11.789121 4.186168 26 C 3.754439 7.939076 9.688873 4.829393 6.893549 27 C 2.853560 6.588716 8.641577 4.831600 5.686494 28 C 4.894046 8.805540 10.621247 3.506774 8.001372 29 C 4.240161 7.605613 9.672084 3.507725 6.984399 30 C 5.096135 8.662627 10.619986 2.585188 8.048290 31 C 6.491400 9.796655 11.759357 1.156795 9.368695 32 H 3.327502 5.027721 6.163510 10.955377 2.150048 33 H 2.978425 2.741242 4.156677 9.499678 2.164657 34 H 4.080348 3.318273 3.925162 11.145722 2.198136 35 H 2.842829 5.363313 7.247210 9.387998 2.859346 36 H 4.089503 5.600158 7.083486 11.123745 2.792486 37 H 3.258313 6.449595 8.051756 10.157836 3.518096 38 H 3.832935 1.972828 4.103638 9.807349 1.956428 39 H 5.351897 3.645694 5.057509 11.677999 2.727246 40 H 7.611094 6.166524 5.933060 15.130642 4.740650 41 H 7.634531 5.415323 6.003591 14.133678 4.723885 42 H 6.432604 3.234945 2.151016 12.917557 4.036049 43 H 3.358295 7.374557 8.691359 7.738427 5.867910 44 H 7.153009 2.103894 2.153043 11.956139 5.026268 45 H 4.112544 8.338638 9.928096 5.627159 7.175308 46 H 2.483197 5.859379 8.001499 5.644668 4.918199 47 H 5.855795 9.747247 11.482725 3.491146 8.974093 48 H 4.868088 7.749775 9.882110 3.493031 7.314259 11 12 13 14 15 11 C 0.000000 12 C 2.563101 0.000000 13 C 2.541948 2.550002 0.000000 14 C 1.539096 3.931035 3.096037 0.000000 15 C 1.512169 2.927618 3.899946 2.501359 0.000000 16 C 3.176821 3.131608 1.395471 3.843204 4.510908 17 C 3.586828 3.661601 1.399161 3.653707 4.950690 18 C 3.694227 4.485928 5.961315 4.305708 2.230622 19 C 4.454970 4.436951 2.456055 4.859327 5.846524 20 C 4.760673 4.832494 2.446485 4.704169 6.200480 21 C 4.949291 2.545155 3.692346 6.184284 5.464980 22 C 3.929800 4.615436 6.230090 4.777333 2.449565 23 C 5.083110 5.115497 2.798229 5.193953 6.548055 24 C 4.964706 5.613929 7.112187 5.363844 3.597232 25 C 5.704907 3.500326 4.340491 6.657645 6.190578 26 C 6.193063 6.750211 8.403136 6.636597 4.743262 27 C 5.258097 5.877496 7.150344 5.424301 4.143649 28 C 7.389825 7.884108 9.518885 7.718094 5.993979 29 C 6.623235 7.148878 8.429193 6.699944 5.530524 30 C 7.582517 8.065925 9.538148 7.752905 6.331115 31 C 8.958183 9.389407 10.842872 9.060931 7.741810 32 H 1.091391 2.840907 2.641955 2.147296 2.104268 33 H 2.801551 1.090287 3.482689 4.162374 2.587841 34 H 2.788353 1.087682 2.844372 4.266286 3.144913 35 H 2.177600 4.217187 3.571087 1.089096 2.773790 36 H 2.179348 4.271307 2.727794 1.091417 3.454470 37 H 2.166358 4.721911 4.033449 1.091972 2.718297 38 H 3.239516 2.426701 2.775922 3.807137 3.777288 39 H 3.783267 3.896256 2.134960 3.673771 4.991507 40 H 5.162617 5.119979 3.429855 5.631596 6.480317 41 H 5.640688 5.735925 3.428670 5.406715 7.056808 42 H 5.136510 2.883806 3.980487 6.455039 5.647703 43 H 4.960662 5.490958 7.226373 5.813682 3.506904 44 H 6.557069 4.483335 5.148365 7.382813 7.029825 45 H 6.373987 6.919134 8.657375 6.936544 4.870588 46 H 4.618016 5.288591 6.320482 4.677210 3.746112 47 H 8.323627 8.780703 10.495216 8.687224 6.885946 48 H 7.087461 7.581747 8.686567 7.031531 6.159870 16 17 18 19 20 16 C 0.000000 17 C 2.368413 0.000000 18 C 6.682026 6.886084 0.000000 19 C 1.385058 2.784658 8.039298 0.000000 20 C 2.755320 1.392928 8.216263 2.425158 0.000000 21 C 3.850849 4.379316 6.854770 4.630109 5.084497 22 C 6.683202 7.344035 1.372750 8.030175 8.603308 23 C 2.362466 2.383759 8.693984 1.384799 1.383895 24 C 7.969161 7.885867 1.474097 9.320775 9.251321 25 C 5.015464 4.473612 7.294205 5.715325 5.231204 26 C 9.175206 9.241573 2.513611 10.539452 10.602655 27 C 8.193989 7.695169 2.492350 9.500392 9.066519 28 C 10.381625 10.252154 3.785640 11.740502 11.627895 29 C 9.522547 8.877462 3.772506 10.814129 10.240640 30 C 10.545623 10.096643 4.284588 11.873492 11.471323 31 C 11.896018 11.323153 5.712971 13.211359 12.690201 32 H 2.754856 3.860338 4.311391 3.980303 4.826981 33 H 4.159871 4.514424 3.659243 5.495221 5.774540 34 H 2.920352 4.139743 4.811342 4.197970 5.139429 35 H 4.578549 3.870730 4.145388 5.594377 5.015264 36 H 3.380678 3.033834 5.373223 4.160066 3.870419 37 H 4.553876 4.653876 4.299653 5.512323 5.595017 38 H 4.066801 2.950313 4.990297 5.130143 4.274796 39 H 3.350349 1.081277 6.700647 3.865899 2.141868 40 H 2.152956 3.866325 8.678943 1.081727 3.409833 41 H 3.837505 2.163958 8.987836 3.399956 1.082241 42 H 3.766564 4.847237 7.124045 4.471144 5.429457 43 H 7.594614 8.378818 2.217053 8.929165 9.623531 44 H 5.909835 5.045120 8.000509 6.512633 5.716606 45 H 9.284593 9.617406 2.744102 10.648576 10.950836 46 H 7.449522 6.750044 2.686241 8.712662 8.110682 47 H 11.303660 11.275218 4.656818 12.670106 12.648917 48 H 9.871156 8.971384 4.637883 11.111658 10.304657 21 22 23 24 25 21 C 0.000000 22 C 6.898089 0.000000 23 C 5.169197 8.873945 0.000000 24 C 7.851689 2.540882 9.866456 0.000000 25 C 2.100750 7.699049 5.782753 7.990173 0.000000 26 C 8.896733 3.027184 11.161878 1.405367 9.109568 27 C 8.023386 3.783427 9.857141 1.404450 7.806774 28 C 9.938496 4.411321 12.282326 2.429587 9.938700 29 C 9.162600 4.964496 11.105245 2.429644 8.755366 30 C 10.065992 5.224964 12.264485 2.810595 9.783474 31 C 11.293305 6.629131 13.544635 4.238987 10.861340 32 H 5.001844 4.212872 4.844627 5.696492 6.107724 33 H 3.199460 3.859665 6.153792 4.690553 3.873880 34 H 2.651175 4.628521 5.131567 6.078825 4.152074 35 H 6.463965 4.911033 5.745394 4.955021 6.608439 36 H 6.226464 5.796529 4.337173 6.432619 6.691322 37 H 7.058073 4.633702 5.946515 5.362849 7.667073 38 H 3.718231 5.719886 5.176307 5.691673 3.199565 39 H 4.749455 7.348775 3.364777 7.534208 4.400842 40 H 5.140797 8.518871 2.160865 10.022920 6.458469 41 H 5.864514 9.477548 2.144282 9.929392 5.699056 42 H 1.078954 6.962137 5.240879 8.235533 3.157330 43 H 7.627277 1.078134 9.837402 2.947981 8.496976 44 H 3.143529 8.517976 6.397054 8.556204 1.079247 45 H 9.046073 2.728792 11.387826 2.164856 9.485475 46 H 7.427011 4.056296 8.969908 2.149024 7.101265 47 H 10.787197 5.066205 13.263296 3.409772 10.848711 48 H 9.489430 5.904569 11.273234 3.409897 8.856024 26 27 28 29 30 26 C 0.000000 27 C 2.414471 0.000000 28 C 1.385669 2.789710 0.000000 29 C 2.789088 1.387294 2.426378 0.000000 30 C 2.415188 2.415535 1.404261 1.402612 0.000000 31 C 3.720965 3.722350 2.454763 2.454638 1.428393 32 H 6.812662 6.164524 8.085250 7.545779 8.413770 33 H 5.776415 5.002340 6.881861 6.244551 7.091093 34 H 7.105502 6.547701 8.328697 7.857390 8.668817 35 H 6.290456 4.759113 7.238020 5.949408 7.098539 36 H 7.720502 6.423793 8.789231 7.670404 8.774662 37 H 6.516721 5.572019 7.619613 6.825994 7.761719 38 H 7.020608 5.357059 7.884580 6.441362 7.638563 39 H 8.922010 7.164287 9.826580 8.256306 9.536745 40 H 11.180651 10.311576 12.429535 11.651498 12.653255 41 H 11.307496 9.615938 12.262590 10.715836 12.000046 42 H 9.211179 8.567901 10.332127 9.761750 10.590187 43 H 2.917761 4.324190 4.252938 5.322870 5.300765 44 H 9.673785 8.224647 10.392180 9.053030 10.112775 45 H 1.082689 3.403024 2.127848 3.871645 3.388310 46 H 3.393403 1.081517 3.871211 2.142905 3.396493 47 H 2.144929 3.872466 1.082759 3.407804 2.158803 48 H 3.871969 2.146487 3.407986 1.082884 2.157105 31 32 33 34 35 31 C 0.000000 32 H 9.815181 0.000000 33 H 8.408934 3.266106 0.000000 34 H 10.030616 2.642585 1.772694 0.000000 35 H 8.341962 3.059169 4.283338 4.777689 0.000000 36 H 10.058078 2.491890 4.734514 4.562144 1.773435 37 H 9.072635 2.467180 4.859731 4.902568 1.771107 38 H 8.808982 4.055987 2.608357 3.477173 3.510933 39 H 10.695396 4.323562 4.558674 4.599985 3.575098 40 H 14.017163 4.505706 6.170548 4.678871 6.461446 41 H 13.158696 5.801865 6.625581 6.135667 5.570942 42 H 11.862944 4.962617 3.586026 2.553481 6.890951 43 H 6.634006 5.142017 4.700668 5.406263 5.964801 44 H 11.094650 7.042627 4.768007 5.203256 7.215239 45 H 4.580685 6.838210 5.966915 7.112978 6.750369 46 H 4.594848 5.613061 4.527819 6.059336 3.908342 47 H 2.677557 8.955832 7.762178 9.158536 8.253835 48 H 2.677565 8.077941 6.737866 8.386510 6.164152 36 37 38 39 40 36 H 0.000000 37 H 1.768531 0.000000 38 H 4.023391 4.837079 0.000000 39 H 3.191780 4.731177 2.463679 0.000000 40 H 4.959412 6.154485 6.106061 4.947561 0.000000 41 H 4.534994 6.297858 4.817710 2.487615 4.297793 42 H 6.480194 7.228797 4.542378 5.395564 4.768026 43 H 6.826273 5.590436 6.714374 8.406763 9.348335 44 H 7.390117 8.423219 3.729491 4.810929 7.290259 45 H 8.021248 6.726072 7.534084 9.409780 11.200290 46 H 5.608089 4.971027 4.459049 6.159874 9.578128 47 H 9.768127 8.528607 8.908931 10.877778 13.319777 48 H 7.922512 7.240162 6.533582 8.243858 12.007534 41 42 43 44 45 41 H 0.000000 42 H 6.298940 0.000000 43 H 10.517668 7.618787 0.000000 44 H 6.004714 4.170944 9.316867 0.000000 45 H 11.726349 9.238403 2.255441 10.130894 0.000000 46 H 8.611468 8.036715 4.802637 7.494104 4.297864 47 H 13.306251 11.132732 4.696993 11.308930 2.447919 48 H 10.677881 10.177487 6.342780 9.037331 4.954505 46 47 48 46 H 0.000000 47 H 4.953967 0.000000 48 H 2.471407 4.303224 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): 0.2703101 0.0616798 0.0586957 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 3073.6934129634 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 : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-115195.chk" B after Tr= -0.000017 -0.000110 0.000090 Rot= 1.000000 -0.000065 -0.000008 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= 42548268. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1653. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3419 445. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1653. Iteration 1 A^-1*A deviation from orthogonality is 2.79D-15 for 1356 326. Error on total polarization charges = 0.01880 SCF Done: E(RB3LYP) = -1795.82154767 A.U. after 10 cycles NFock= 10 Conv=0.42D-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 -0.000011055 0.000009034 -0.000006809 2 9 -0.000000994 0.000000924 -0.000009663 3 9 0.000008002 -0.000000224 0.000003756 4 8 0.000015120 0.000005815 -0.000003534 5 7 0.000024947 -0.000016472 0.000013868 6 7 0.000006622 0.000011837 -0.000007195 7 7 0.000010590 -0.000015468 -0.000019621 8 7 0.000008682 -0.000002180 0.000004315 9 7 -0.000000818 0.000000071 -0.000001746 10 6 -0.000010917 0.000010936 0.000011096 11 6 -0.000000090 -0.000012302 -0.000006049 12 6 -0.000003263 0.000013237 0.000004838 13 6 -0.000004715 0.000001295 -0.000023722 14 6 0.000002540 -0.000002575 -0.000013748 15 6 0.000005225 -0.000019145 0.000026144 16 6 -0.000018701 -0.000009466 0.000022894 17 6 0.000000608 -0.000002508 0.000002698 18 6 -0.000024729 -0.000006353 -0.000008447 19 6 0.000026598 -0.000001465 0.000020854 20 6 -0.000004893 -0.000001351 0.000006953 21 6 -0.000027321 0.000009477 -0.000015439 22 6 0.000014895 -0.000004084 0.000003605 23 6 -0.000008707 0.000007388 -0.000026330 24 6 0.000012476 0.000005049 0.000003146 25 6 -0.000019014 0.000004168 0.000032451 26 6 0.000005977 -0.000001313 0.000003824 27 6 0.000000667 0.000007616 -0.000022209 28 6 -0.000000374 -0.000004686 0.000012374 29 6 -0.000002813 -0.000001610 0.000003803 30 6 -0.000003770 0.000002540 -0.000011792 31 6 -0.000004104 0.000002116 0.000004952 32 1 0.000000902 0.000005498 -0.000002917 33 1 0.000000447 -0.000006127 -0.000006534 34 1 0.000002951 0.000003045 0.000001159 35 1 -0.000000866 0.000002323 0.000000951 36 1 0.000002556 0.000001771 0.000001554 37 1 -0.000003098 0.000003770 0.000002281 38 1 -0.000001638 -0.000003086 0.000002490 39 1 0.000002616 0.000001647 0.000004165 40 1 -0.000004397 -0.000001141 -0.000002373 41 1 -0.000004050 0.000000486 -0.000000302 42 1 0.000001741 0.000003295 0.000000574 43 1 0.000001867 -0.000002373 -0.000004030 44 1 0.000001925 -0.000002515 0.000002806 45 1 0.000000324 0.000000632 -0.000003796 46 1 0.000001577 -0.000000334 0.000003347 47 1 0.000001924 0.000000124 -0.000001500 48 1 -0.000001454 0.000002684 -0.000003143 ------------------------------------------------------------------- Cartesian Forces: Max 0.000032451 RMS 0.000009709 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000022503 RMS 0.000005036 Search for a local minimum. Step number 17 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 DE= -3.57D-08 DEPred=-2.90D-08 R= 1.23D+00 Trust test= 1.23D+00 RLast= 7.08D-03 DXMaxT set to 3.53D-01 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00029 0.00251 0.00276 0.00441 0.00648 Eigenvalues --- 0.00746 0.00892 0.01321 0.01486 0.01537 Eigenvalues --- 0.01654 0.01762 0.01795 0.02031 0.02050 Eigenvalues --- 0.02110 0.02116 0.02135 0.02145 0.02153 Eigenvalues --- 0.02156 0.02164 0.02186 0.02193 0.02225 Eigenvalues --- 0.02229 0.02241 0.02280 0.02285 0.02305 Eigenvalues --- 0.02374 0.02471 0.02481 0.02904 0.03750 Eigenvalues --- 0.04431 0.04761 0.04940 0.05035 0.05439 Eigenvalues --- 0.05504 0.05640 0.05749 0.06031 0.06419 Eigenvalues --- 0.07183 0.07954 0.08759 0.09478 0.13064 Eigenvalues --- 0.15051 0.15573 0.15966 0.15984 0.16000 Eigenvalues --- 0.16000 0.16001 0.16004 0.16005 0.16010 Eigenvalues --- 0.16020 0.16106 0.16113 0.16329 0.17196 Eigenvalues --- 0.17625 0.19026 0.19394 0.20451 0.22024 Eigenvalues --- 0.22457 0.22781 0.23421 0.23646 0.24004 Eigenvalues --- 0.24152 0.24660 0.24780 0.24940 0.25010 Eigenvalues --- 0.25082 0.25312 0.25764 0.25829 0.25919 Eigenvalues --- 0.26983 0.27154 0.27400 0.28746 0.30167 Eigenvalues --- 0.31166 0.31705 0.32165 0.33869 0.34581 Eigenvalues --- 0.34712 0.34795 0.34864 0.34995 0.35265 Eigenvalues --- 0.35441 0.35632 0.35657 0.35704 0.35773 Eigenvalues --- 0.35790 0.35856 0.35948 0.36147 0.36294 Eigenvalues --- 0.36646 0.39096 0.40305 0.41247 0.41534 Eigenvalues --- 0.42246 0.42750 0.43942 0.44957 0.45222 Eigenvalues --- 0.45769 0.46459 0.47008 0.47302 0.47489 Eigenvalues --- 0.47605 0.48359 0.48677 0.49995 0.50900 Eigenvalues --- 0.51290 0.53035 0.54106 0.54559 0.61855 Eigenvalues --- 0.64967 0.70627 1.30997 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-3.68251583D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.81071 0.58213 -0.39284 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00053134 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33222 -0.00001 -0.00001 -0.00004 -0.00005 3.33217 R2 3.25453 0.00001 -0.00001 0.00003 0.00003 3.25455 R3 2.58036 -0.00001 0.00000 -0.00002 -0.00002 2.58035 R4 2.56230 -0.00001 0.00002 -0.00001 0.00001 2.56232 R5 2.67974 0.00001 0.00000 0.00002 0.00002 2.67976 R6 1.84153 -0.00000 0.00000 -0.00001 -0.00000 1.84153 R7 2.57186 0.00000 0.00001 0.00002 0.00002 2.57188 R8 2.75801 -0.00002 0.00001 -0.00004 -0.00003 2.75798 R9 2.54331 0.00002 -0.00001 0.00002 0.00001 2.54331 R10 2.45060 0.00001 -0.00001 0.00001 0.00000 2.45060 R11 2.61331 -0.00001 0.00000 -0.00002 -0.00002 2.61329 R12 2.50202 0.00001 -0.00000 0.00002 0.00002 2.50204 R13 2.50496 -0.00002 0.00001 -0.00002 -0.00001 2.50494 R14 2.56603 -0.00001 0.00000 -0.00003 -0.00002 2.56601 R15 2.18603 -0.00000 -0.00000 -0.00000 -0.00001 2.18602 R16 2.97195 0.00000 -0.00002 0.00003 0.00001 2.97196 R17 2.93635 -0.00000 -0.00000 -0.00000 -0.00001 2.93634 R18 2.91746 0.00001 0.00000 0.00002 0.00002 2.91749 R19 2.90847 0.00000 -0.00000 0.00001 0.00001 2.90848 R20 2.85759 0.00000 -0.00000 0.00002 0.00001 2.85760 R21 2.06243 -0.00000 0.00000 -0.00000 0.00000 2.06243 R22 2.06034 -0.00000 0.00000 -0.00000 -0.00000 2.06034 R23 2.05542 -0.00000 0.00000 -0.00000 -0.00000 2.05542 R24 2.63706 0.00001 -0.00000 0.00003 0.00003 2.63709 R25 2.64403 -0.00001 -0.00000 -0.00002 -0.00002 2.64401 R26 2.05809 -0.00000 -0.00000 -0.00001 -0.00001 2.05809 R27 2.06248 -0.00000 0.00000 -0.00001 -0.00000 2.06248 R28 2.06353 -0.00000 0.00000 -0.00001 -0.00000 2.06352 R29 2.61738 -0.00002 0.00001 -0.00002 -0.00001 2.61737 R30 2.63225 0.00000 0.00000 0.00001 0.00001 2.63227 R31 2.04332 -0.00000 0.00000 0.00000 0.00000 2.04332 R32 2.59412 0.00000 0.00001 0.00000 0.00001 2.59413 R33 2.78564 0.00001 -0.00000 0.00003 0.00002 2.78566 R34 2.61689 0.00002 -0.00001 0.00003 0.00002 2.61691 R35 2.04417 0.00000 -0.00000 0.00000 -0.00000 2.04417 R36 2.61518 -0.00001 -0.00000 -0.00002 -0.00002 2.61516 R37 2.04514 0.00000 -0.00000 0.00000 0.00000 2.04514 R38 2.03893 -0.00000 0.00000 -0.00000 0.00000 2.03893 R39 2.03738 -0.00000 -0.00000 -0.00000 -0.00000 2.03737 R40 2.65576 0.00000 0.00000 -0.00000 0.00000 2.65576 R41 2.65403 0.00001 -0.00001 0.00002 0.00001 2.65404 R42 2.03948 -0.00000 0.00000 -0.00000 0.00000 2.03948 R43 2.61853 -0.00001 -0.00000 -0.00001 -0.00001 2.61852 R44 2.04599 -0.00000 0.00000 0.00000 0.00000 2.04599 R45 2.62161 -0.00001 0.00001 -0.00001 -0.00000 2.62160 R46 2.04377 -0.00000 0.00000 -0.00001 -0.00001 2.04376 R47 2.65367 0.00001 -0.00000 0.00001 0.00001 2.65368 R48 2.04612 0.00000 0.00000 0.00000 0.00000 2.04612 R49 2.65055 0.00000 -0.00000 -0.00000 -0.00001 2.65054 R50 2.04635 0.00000 -0.00000 0.00001 0.00001 2.04636 R51 2.69927 -0.00001 0.00000 -0.00000 0.00000 2.69927 A1 1.55844 -0.00000 0.00000 -0.00000 0.00000 1.55844 A2 1.88992 -0.00000 0.00001 -0.00001 0.00000 1.88992 A3 2.10513 -0.00001 -0.00001 -0.00003 -0.00003 2.10510 A4 1.90539 -0.00000 0.00001 -0.00001 0.00000 1.90539 A5 2.27266 0.00001 0.00000 0.00003 0.00003 2.27269 A6 1.96620 -0.00000 0.00001 -0.00001 0.00000 1.96621 A7 1.79760 -0.00001 0.00000 -0.00002 -0.00002 1.79758 A8 1.79836 -0.00000 0.00001 -0.00000 0.00001 1.79837 A9 1.87102 -0.00000 -0.00000 -0.00001 -0.00002 1.87100 A10 1.90251 -0.00000 -0.00000 -0.00005 -0.00005 1.90246 A11 1.92566 0.00000 0.00000 -0.00000 -0.00000 1.92566 A12 1.92206 0.00000 0.00000 0.00003 0.00003 1.92210 A13 1.90758 -0.00000 0.00001 -0.00000 0.00000 1.90758 A14 1.93401 0.00000 -0.00000 0.00004 0.00003 1.93404 A15 1.94891 0.00000 -0.00001 -0.00000 -0.00001 1.94890 A16 1.98192 -0.00000 0.00000 -0.00001 -0.00000 1.98192 A17 1.85369 -0.00000 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0.00000 -0.00001 0.00000 -0.00001 -3.14015 D115 3.14088 0.00000 -0.00000 0.00001 0.00001 3.14089 D116 0.00030 0.00000 -0.00001 0.00001 0.00001 0.00031 D117 -0.00051 -0.00000 0.00001 -0.00001 0.00000 -0.00051 D118 3.14147 -0.00000 -0.00001 -0.00000 -0.00001 3.14146 D119 3.13787 -0.00000 0.00004 -0.00000 0.00004 3.13790 D120 -0.00334 -0.00000 0.00002 0.00000 0.00002 -0.00331 D121 0.00126 0.00000 -0.00001 0.00000 -0.00001 0.00125 D122 -3.14072 0.00000 0.00000 0.00000 0.00000 -3.14072 D123 -3.14133 0.00000 -0.00001 0.00000 -0.00001 -3.14134 D124 -0.00013 0.00000 0.00001 -0.00000 0.00000 -0.00013 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.003184 0.001800 NO RMS Displacement 0.000531 0.001200 YES Predicted change in Energy=-1.633060D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745862 -1.709780 2.554349 2 9 0 -3.576936 -1.130681 1.756932 3 9 0 -7.063217 -1.201642 -1.382426 4 8 0 -0.921493 0.292592 -1.312831 5 7 0 -2.134901 2.080936 0.702386 6 7 0 1.560130 -1.014413 0.219608 7 7 0 -1.823390 2.805677 -0.406660 8 7 0 -3.447789 3.836638 0.768910 9 7 0 8.709099 0.925536 -1.611544 10 6 0 -1.587381 -0.204008 -0.163528 11 6 0 -0.888575 -1.556636 0.230716 12 6 0 -1.444205 0.827725 0.989493 13 6 0 -3.074871 -0.471242 -0.478945 14 6 0 -0.808622 -2.524065 -0.963654 15 6 0 0.481435 -1.372777 0.843860 16 6 0 -3.991403 -0.919394 0.473165 17 6 0 -3.578867 -0.282763 -1.770489 18 6 0 2.665644 -0.969407 1.049192 19 6 0 -5.326854 -1.171961 0.206435 20 6 0 -4.912705 -0.521826 -2.092967 21 6 0 -3.105260 2.714836 1.386435 22 6 0 2.409995 -1.314518 2.353032 23 6 0 -5.760499 -0.962719 -1.091972 24 6 0 3.970120 -0.569926 0.490843 25 6 0 -2.640023 3.844459 -0.322545 26 6 0 5.144721 -0.612349 1.261279 27 6 0 4.058263 -0.132878 -0.840966 28 6 0 6.364111 -0.229018 0.726301 29 6 0 5.273886 0.252420 -1.387210 30 6 0 6.438078 0.207960 -0.606193 31 6 0 7.692726 0.604297 -1.162148 32 1 0 -1.517425 -2.012217 0.997611 33 1 0 -0.385801 1.048736 1.129698 34 1 0 -1.850988 0.441128 1.921223 35 1 0 -0.170762 -2.117454 -1.747189 36 1 0 -1.801195 -2.709423 -1.377939 37 1 0 -0.392145 -3.478903 -0.636198 38 1 0 -1.089628 1.250549 -1.373550 39 1 0 -2.898542 0.052706 -2.541060 40 1 0 -5.995922 -1.516771 0.983344 41 1 0 -5.285687 -0.371734 -3.097757 42 1 0 -3.518967 2.335596 2.307937 43 1 0 3.087003 -1.357216 3.191009 44 1 0 -2.647088 4.625345 -1.067490 45 1 0 5.113886 -0.952886 2.288559 46 1 0 3.160546 -0.097936 -1.443091 47 1 0 7.260694 -0.268310 1.332080 48 1 0 5.326543 0.588536 -2.415266 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433714 0.000000 3 F 8.760029 4.691988 0.000000 4 O 4.663115 4.301224 6.321262 0.000000 5 N 5.108630 3.675053 6.277743 2.954934 0.000000 6 N 2.568575 5.363425 8.772894 3.196104 4.844329 7 N 5.979798 4.821925 6.668321 2.819603 1.360982 8 N 7.178945 5.066273 6.563828 4.824529 2.193305 9 N 9.365505 12.904314 15.916762 9.655990 11.148164 10 C 3.885644 2.916371 5.697874 1.418067 2.504109 11 C 2.845014 3.120586 6.391749 2.408997 3.873982 12 C 3.699203 2.995473 6.427878 2.420804 1.459462 13 C 5.033175 2.384549 4.154114 2.432251 2.965249 14 C 3.931390 4.123914 6.406569 2.840461 5.073534 15 C 1.763310 4.166856 7.868126 3.064796 4.335132 16 C 5.234283 1.365461 3.599850 3.752737 3.535692 17 C 6.280437 3.627901 3.624310 2.757195 3.713115 18 C 2.549355 6.284641 10.030824 4.476533 5.698255 19 C 6.532980 2.338366 2.353788 4.884700 4.584307 20 C 7.418097 4.120279 2.364681 4.147490 4.722771 21 C 5.981002 3.892010 6.218586 4.233455 1.345863 22 C 1.722236 6.019342 10.183719 5.207702 5.908454 23 C 7.495766 3.593385 1.355920 5.004055 5.062462 24 C 3.994140 7.673036 11.209046 5.284415 6.659062 25 C 7.112687 5.473029 6.793462 4.068141 2.101343 26 C 4.714482 8.751094 12.504806 6.651609 7.781969 27 C 4.998677 8.126558 11.185828 5.020124 6.755605 28 C 6.090905 10.034920 13.626660 7.583545 8.807365 29 C 6.315783 9.493980 12.422497 6.195955 7.912017 30 C 6.787346 10.376745 13.596855 7.393902 8.872226 31 C 8.211346 11.770151 14.867675 8.621173 10.111341 32 H 2.763579 2.365431 6.089123 3.317442 4.149981 33 H 3.304497 3.914923 7.480832 2.612406 2.075425 34 H 3.430872 2.340186 6.385932 3.368253 2.062800 35 H 4.416970 4.985439 6.962592 2.561364 5.242590 36 H 4.790582 3.933586 5.473783 3.128931 5.233226 37 H 3.821577 4.624296 7.088439 3.868103 5.978363 38 H 5.249854 4.653695 6.457327 0.974494 2.468127 39 H 6.507781 4.509252 4.501148 2.339832 3.900872 40 H 6.925097 2.568851 2.614439 5.856283 5.284876 41 H 8.373545 5.202291 2.605900 4.761668 5.512180 42 H 5.883414 3.510277 6.220332 4.902112 2.135014 43 H 2.451648 6.820263 11.134068 6.250958 6.729221 44 H 8.047586 6.478720 7.318138 4.670184 3.141466 45 H 4.441076 8.708882 12.720843 7.137718 8.016542 46 H 4.940471 7.529964 10.283344 4.102745 6.114926 47 H 6.783421 10.880184 14.608699 8.617328 9.705292 48 H 7.138765 9.981727 12.560957 6.351448 8.223148 6 7 8 9 10 6 N 0.000000 7 N 5.141353 0.000000 8 N 6.993832 2.254666 0.000000 9 N 7.630483 10.766615 12.725211 0.000000 10 C 3.272670 3.028699 4.545040 10.458973 0.000000 11 C 2.508044 4.506651 5.993884 10.083176 1.572692 12 C 3.607246 2.450575 3.621679 10.481629 1.553844 13 C 4.718712 3.508508 4.500450 11.920390 1.543868 14 C 3.047974 5.454002 7.101093 10.144285 2.574748 15 C 1.296803 4.933103 6.525521 8.888516 2.580862 16 C 5.558132 4.398923 4.796126 13.002020 2.587755 17 C 5.559235 3.805284 4.840992 12.348253 2.560184 18 C 1.382894 6.043360 7.781433 6.869765 4.488290 19 C 6.888799 5.335892 5.378971 14.307778 3.880395 20 C 6.891171 4.843529 5.415952 13.706939 3.857658 21 C 6.085609 2.206045 1.325558 12.319437 3.636756 22 C 2.315994 6.520235 7.959742 7.772671 4.852352 23 C 7.437374 5.492839 5.643168 14.601532 4.341955 24 C 2.465601 6.764981 8.632525 5.395773 5.607843 25 C 6.445452 1.324022 1.357874 11.789156 4.186100 26 C 3.754468 7.938482 9.688505 4.829389 6.893331 27 C 2.853522 6.589201 8.642313 4.831595 5.686587 28 C 4.894059 8.805007 10.620958 3.506777 8.001165 29 C 4.240132 7.606046 9.672801 3.507720 6.984462 30 C 5.096128 8.662552 10.620197 2.585185 8.048208 31 C 6.491395 9.796596 11.759595 1.156791 9.368616 32 H 3.327498 5.027693 6.163418 10.955358 2.150060 33 H 2.978505 2.741150 4.156722 9.499831 2.164624 34 H 4.080419 3.318267 3.925186 11.145875 2.198154 35 H 2.842706 5.363340 7.247129 9.387765 2.859382 36 H 4.089464 5.600017 7.083160 11.123568 2.792420 37 H 3.258450 6.449581 8.051611 10.157905 3.518088 38 H 3.832679 1.972740 4.103525 9.807004 1.956438 39 H 5.351615 3.645608 5.057244 11.677463 2.727215 40 H 7.611148 6.166497 5.932787 15.130629 4.740665 41 H 7.634340 5.415296 6.003281 14.133144 4.723907 42 H 6.432800 3.234964 2.150999 12.918057 4.035934 43 H 3.358285 7.374609 8.691731 7.738438 5.867936 44 H 7.152914 2.103893 2.153032 11.956068 5.026209 45 H 4.112606 8.337674 9.927293 5.627151 7.174993 46 H 2.483108 5.860442 8.002744 5.644671 4.918469 47 H 5.855826 9.746446 11.482132 3.491142 8.973818 48 H 4.868046 7.750597 9.883220 3.493025 7.314423 11 12 13 14 15 11 C 0.000000 12 C 2.563132 0.000000 13 C 2.541966 2.550039 0.000000 14 C 1.539101 3.931062 3.095950 0.000000 15 C 1.512176 2.927714 3.899986 2.501363 0.000000 16 C 3.176854 3.131651 1.395487 3.843112 4.511014 17 C 3.586816 3.661621 1.399151 3.653584 4.950657 18 C 3.694213 4.485991 5.961282 4.305698 2.230614 19 C 4.454985 4.436991 2.456050 4.859189 5.846611 20 C 4.760669 4.832530 2.446479 4.704020 6.200469 21 C 4.949227 2.545162 3.692108 6.184137 5.465103 22 C 3.929810 4.615551 6.230165 4.777332 2.449559 23 C 5.083099 5.115524 2.798205 5.193781 6.548079 24 C 4.964693 5.614000 7.112111 5.363823 3.597237 25 C 5.704867 3.500301 4.340373 6.657563 6.190603 26 C 6.193092 6.749935 8.402974 6.636812 4.743282 27 C 5.258021 5.877967 7.150325 5.423965 4.143632 28 C 7.389832 7.883894 9.518701 7.718244 5.993987 29 C 6.623163 7.149297 8.429138 6.699640 5.530509 30 C 7.582484 8.066022 9.538014 7.752832 6.331113 31 C 8.958148 9.389515 10.842725 9.060848 7.741809 32 H 1.091391 2.840898 2.642056 2.147312 2.104272 33 H 2.801591 1.090286 3.482695 4.162428 2.587958 34 H 2.788389 1.087681 2.844489 4.266312 3.145022 35 H 2.177586 4.217247 3.571037 1.089093 2.773706 36 H 2.179350 4.271252 2.727616 1.091416 3.454477 37 H 2.166355 4.721944 4.033332 1.091969 2.718360 38 H 3.239504 2.426619 2.775981 3.807189 3.777167 39 H 3.783212 3.896223 2.134931 3.673652 4.991385 40 H 5.162658 5.120042 3.429863 5.631476 6.480459 41 H 5.640685 5.735965 3.428671 5.406573 7.056779 42 H 5.136466 2.883853 3.980236 6.454889 5.647900 43 H 4.960677 5.491128 7.226493 5.813662 3.506898 44 H 6.557027 4.483305 5.148260 7.382736 7.029821 45 H 6.374069 6.918577 8.657182 6.936973 4.870633 46 H 4.617879 5.289428 6.320550 4.676564 3.746064 47 H 8.323663 8.780315 10.494994 8.687502 6.885969 48 H 7.087360 7.582389 8.686554 7.031053 6.159848 16 17 18 19 20 16 C 0.000000 17 C 2.368431 0.000000 18 C 6.682110 6.885928 0.000000 19 C 1.385051 2.784665 8.039359 0.000000 20 C 2.755338 1.392935 8.216135 2.425169 0.000000 21 C 3.850576 4.379050 6.854977 4.629802 5.084199 22 C 6.683406 7.344005 1.372755 8.030382 8.603325 23 C 2.362463 2.383746 8.693936 1.384808 1.383883 24 C 7.969208 7.885638 1.474108 9.320786 9.251106 25 C 5.015344 4.473471 7.294181 5.715186 5.231054 26 C 9.175193 9.241279 2.513621 10.539438 10.602405 27 C 8.194063 7.694949 2.492361 9.500377 9.066259 28 C 10.381588 10.251813 3.785642 11.740446 11.627579 29 C 9.522590 8.877194 3.772512 10.814077 10.240322 30 C 10.545616 10.096316 4.284595 11.873423 11.470980 31 C 11.895997 11.322798 5.712978 13.211267 12.689818 32 H 2.754973 3.860432 4.311401 3.980420 4.827097 33 H 4.159920 4.514382 3.659330 5.495263 5.774522 34 H 2.920492 4.139846 4.811446 4.198119 5.139564 35 H 4.578495 3.870635 4.145234 5.594273 5.015139 36 H 3.380503 3.033627 5.373199 4.159844 3.870186 37 H 4.553727 4.653722 4.299789 5.512111 5.594814 38 H 4.066854 2.950410 4.989986 5.130204 4.274903 39 H 3.350354 1.081278 6.700357 3.865907 2.141899 40 H 2.152961 3.866332 8.679094 1.081727 3.409833 41 H 3.837523 2.163975 8.987662 3.399962 1.082241 42 H 3.766238 4.846953 7.124389 4.470763 5.429118 43 H 7.594880 8.378827 2.217052 8.929445 9.623597 44 H 5.909731 5.044992 8.000420 6.512510 5.716467 45 H 9.284560 9.617115 2.744119 10.648581 10.950622 46 H 7.449644 6.749892 2.686236 8.712659 8.110450 47 H 11.303598 11.274850 4.656828 12.670045 12.648592 48 H 9.871221 8.971133 4.637892 11.111595 10.304319 21 22 23 24 25 21 C 0.000000 22 C 6.898408 0.000000 23 C 5.168869 8.874052 0.000000 24 C 7.851926 2.540896 9.866334 0.000000 25 C 2.100740 7.699120 5.782591 7.990143 0.000000 26 C 8.896516 3.027159 11.161737 1.405368 9.109000 27 C 8.024141 3.783475 9.856964 1.404455 7.807369 28 C 9.938362 4.411303 12.282126 2.429579 9.938195 29 C 9.163334 4.964532 11.105017 2.429639 8.755925 30 C 10.066295 5.224979 12.264247 2.810590 9.783481 31 C 11.293633 6.629146 13.544362 4.238983 10.861367 32 H 5.001743 4.212906 4.844738 5.696504 6.107676 33 H 3.199572 3.859791 6.153792 4.690655 3.873835 34 H 2.651215 4.628686 5.131707 6.078940 4.152076 35 H 6.463892 4.910889 5.745249 4.954850 6.608425 36 H 6.226149 5.796553 4.336917 6.432563 6.691103 37 H 7.057935 4.633794 5.946271 5.362996 7.667006 38 H 3.718121 5.719646 5.176377 5.691322 3.199485 39 H 4.749198 7.348605 3.364780 7.533831 4.400686 40 H 5.140516 8.519178 2.160864 10.023027 6.458343 41 H 5.864227 9.477524 2.144267 9.929113 5.698914 42 H 1.078954 6.962612 5.240490 8.235916 3.157316 43 H 7.627726 1.078132 9.837574 2.947985 8.497136 44 H 3.143520 8.517983 6.396904 8.556090 1.079248 45 H 9.045461 2.728728 11.387728 2.164866 9.484487 46 H 7.428204 4.056346 8.969737 2.149019 7.102444 47 H 10.786803 5.066179 13.263096 3.409770 10.847897 48 H 9.490489 5.904619 11.272977 3.409896 8.857014 26 27 28 29 30 26 C 0.000000 27 C 2.414481 0.000000 28 C 1.385661 2.789714 0.000000 29 C 2.789087 1.387291 2.426377 0.000000 30 C 2.415188 2.415535 1.404266 1.402607 0.000000 31 C 3.720962 3.722352 2.454765 2.454640 1.428394 32 H 6.812733 6.164460 8.085296 7.545718 8.413763 33 H 5.776087 5.002942 6.881620 6.245078 7.091230 34 H 7.105299 6.548161 8.328552 7.857810 8.668957 35 H 6.290516 4.758617 7.238019 5.948957 7.098324 36 H 7.720682 6.423408 8.789337 7.670031 8.774527 37 H 6.517242 5.571709 7.620049 6.825738 7.761818 38 H 7.019959 5.357080 7.883954 6.441333 7.638206 39 H 8.921555 7.163930 9.826075 8.255897 9.536261 40 H 11.180749 10.311639 12.429594 11.651530 12.653288 41 H 11.307188 9.615589 12.262201 10.715415 11.999608 42 H 9.211155 8.568744 10.332186 9.762582 10.590644 43 H 2.917685 4.324254 4.252887 5.322920 5.300776 44 H 9.673101 8.225189 10.391546 9.053536 10.112681 45 H 1.082691 3.403040 2.127839 3.871646 3.388310 46 H 3.393404 1.081514 3.871211 2.142914 3.396497 47 H 2.144929 3.872472 1.082762 3.407801 2.158804 48 H 3.871972 2.146484 3.407989 1.082887 2.157103 31 32 33 34 35 31 C 0.000000 32 H 9.815171 0.000000 33 H 8.409083 3.266107 0.000000 34 H 10.030766 2.642580 1.772702 0.000000 35 H 8.341741 3.059167 4.283396 4.777735 0.000000 36 H 10.057924 2.491958 4.734484 4.562118 1.773438 37 H 9.072722 2.467135 4.859830 4.902579 1.771117 38 H 8.808637 4.055991 2.608132 3.477120 3.511035 39 H 10.694886 4.323607 4.558553 4.600023 3.574997 40 H 14.017173 4.505842 6.170632 4.679046 6.461356 41 H 13.158207 5.801984 6.625556 6.135802 5.570819 42 H 11.863429 4.962521 3.586222 2.553569 6.890877 43 H 6.634018 5.142060 4.700848 5.406492 5.964629 44 H 11.094572 7.042586 4.767933 5.203254 7.215228 45 H 4.580678 6.838348 5.966238 7.112501 6.750629 46 H 4.594858 5.612923 4.528871 6.060088 3.907498 47 H 2.677549 8.955917 7.761730 9.158228 8.253955 48 H 2.677569 8.077842 6.738651 8.387122 6.163528 36 37 38 39 40 36 H 0.000000 37 H 1.768531 0.000000 38 H 4.023397 4.837137 0.000000 39 H 3.191610 4.731045 2.463752 0.000000 40 H 4.959215 6.154283 6.106122 4.947569 0.000000 41 H 4.534782 6.297660 4.817841 2.487674 4.297781 42 H 6.479864 7.228649 4.542286 5.395302 4.767660 43 H 6.826290 5.590487 6.714156 8.406618 9.348731 44 H 7.389907 8.423160 3.729423 4.810786 7.290144 45 H 8.021656 6.726912 7.533244 9.409326 11.200419 46 H 5.607403 4.970274 4.459510 6.159607 9.578182 47 H 9.768371 8.529242 8.908157 10.877239 13.319840 48 H 7.921946 7.239650 6.533811 8.243479 12.007543 41 42 43 44 45 41 H 0.000000 42 H 6.298608 0.000000 43 H 10.517685 7.619418 0.000000 44 H 6.004580 4.170927 9.316955 0.000000 45 H 11.726093 9.238000 2.255250 10.129780 0.000000 46 H 8.611140 8.037922 4.802715 7.495270 4.297870 47 H 13.305857 11.132553 4.696917 11.307959 2.447914 48 H 10.677422 10.178601 6.342855 9.038314 4.954511 46 47 48 46 H 0.000000 47 H 4.953970 0.000000 48 H 2.471419 4.303223 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): 0.2703046 0.0616795 0.0586972 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 3073.7006954103 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 : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-115195.chk" B after Tr= 0.000003 -0.000013 -0.000017 Rot= 1.000000 -0.000015 -0.000001 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42570867. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2429. Iteration 1 A*A^-1 deviation from orthogonality is 1.94D-15 for 3050 2474. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2429. Iteration 1 A^-1*A deviation from orthogonality is 1.71D-15 for 2839 2522. Error on total polarization charges = 0.01880 SCF Done: E(RB3LYP) = -1795.82154769 A.U. after 8 cycles NFock= 8 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 -0.000001162 -0.000002466 -0.000002201 2 9 0.000001795 0.000000579 -0.000007328 3 9 0.000010901 0.000000756 0.000003811 4 8 0.000010650 -0.000000895 -0.000004074 5 7 0.000013732 -0.000016203 0.000001110 6 7 0.000008066 0.000003524 -0.000011566 7 7 0.000010574 -0.000001762 0.000000394 8 7 0.000000596 0.000001491 0.000004595 9 7 0.000007353 0.000002800 -0.000004582 10 6 -0.000006933 0.000009139 0.000000696 11 6 -0.000000815 -0.000009611 -0.000002968 12 6 -0.000005025 0.000003443 0.000006311 13 6 -0.000001300 0.000000306 -0.000005685 14 6 0.000001218 0.000000488 -0.000007648 15 6 -0.000003669 -0.000002712 0.000017493 16 6 -0.000012517 -0.000006229 0.000011764 17 6 -0.000000246 -0.000001518 0.000000694 18 6 -0.000015431 -0.000007975 -0.000004546 19 6 0.000022984 -0.000000328 0.000015077 20 6 0.000002393 0.000001367 0.000003950 21 6 -0.000013096 0.000011166 -0.000005091 22 6 0.000008193 0.000003798 0.000000895 23 6 -0.000018026 0.000002196 -0.000018121 24 6 0.000005742 0.000003019 0.000002669 25 6 -0.000015438 -0.000001254 0.000015743 26 6 0.000002365 -0.000002699 0.000005548 27 6 0.000001641 0.000004108 -0.000012520 28 6 0.000006793 -0.000001811 0.000008287 29 6 -0.000003321 0.000001339 -0.000003517 30 6 -0.000001771 0.000001431 -0.000006421 31 6 -0.000013448 -0.000000998 0.000006942 32 1 -0.000001650 0.000004942 -0.000003755 33 1 0.000000443 -0.000005207 -0.000002971 34 1 0.000002033 0.000002102 0.000001704 35 1 0.000000005 0.000001286 -0.000001576 36 1 0.000003040 0.000000849 0.000001364 37 1 -0.000001187 0.000002660 0.000001064 38 1 -0.000003715 -0.000002354 0.000000698 39 1 -0.000000366 0.000001055 0.000001794 40 1 -0.000003645 -0.000001149 -0.000001728 41 1 -0.000002657 0.000000862 -0.000000600 42 1 0.000003138 0.000000953 0.000000077 43 1 -0.000000758 -0.000001883 -0.000001922 44 1 0.000001653 -0.000002110 0.000002905 45 1 0.000000983 0.000001225 -0.000005462 46 1 0.000001060 0.000000572 0.000001444 47 1 0.000000002 -0.000000152 -0.000001849 48 1 -0.000001181 0.000001859 -0.000000900 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022984 RMS 0.000006386 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000014581 RMS 0.000003363 Search for a local minimum. Step number 18 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 DE= -2.16D-08 DEPred=-1.63D-08 R= 1.33D+00 Trust test= 1.33D+00 RLast= 2.08D-03 DXMaxT set to 3.53D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00032 0.00252 0.00256 0.00450 0.00606 Eigenvalues --- 0.00732 0.00892 0.01325 0.01491 0.01531 Eigenvalues --- 0.01627 0.01763 0.01821 0.02031 0.02050 Eigenvalues --- 0.02110 0.02115 0.02137 0.02141 0.02153 Eigenvalues --- 0.02156 0.02164 0.02186 0.02193 0.02228 Eigenvalues --- 0.02242 0.02280 0.02284 0.02303 0.02363 Eigenvalues --- 0.02429 0.02467 0.02483 0.02902 0.03739 Eigenvalues --- 0.04731 0.04817 0.04972 0.05250 0.05504 Eigenvalues --- 0.05627 0.05639 0.05781 0.06043 0.06430 Eigenvalues --- 0.07067 0.08096 0.08776 0.09465 0.12780 Eigenvalues --- 0.14915 0.15438 0.15967 0.15986 0.16000 Eigenvalues --- 0.16000 0.16002 0.16004 0.16010 0.16012 Eigenvalues --- 0.16020 0.16086 0.16146 0.16390 0.17315 Eigenvalues --- 0.17719 0.19276 0.19780 0.19989 0.22011 Eigenvalues --- 0.22445 0.22770 0.23526 0.23649 0.23954 Eigenvalues --- 0.24224 0.24438 0.24801 0.24913 0.25010 Eigenvalues --- 0.25156 0.25277 0.25756 0.25776 0.25948 Eigenvalues --- 0.26459 0.27076 0.27413 0.28760 0.30344 Eigenvalues --- 0.31124 0.31912 0.32920 0.33825 0.34581 Eigenvalues --- 0.34709 0.34805 0.34864 0.34996 0.35243 Eigenvalues --- 0.35340 0.35630 0.35654 0.35712 0.35787 Eigenvalues --- 0.35820 0.35863 0.35944 0.36163 0.36324 Eigenvalues --- 0.36705 0.38949 0.40505 0.41319 0.41541 Eigenvalues --- 0.42310 0.42728 0.44211 0.44908 0.45239 Eigenvalues --- 0.45776 0.46447 0.47014 0.47309 0.47448 Eigenvalues --- 0.47597 0.48547 0.48722 0.49393 0.50223 Eigenvalues --- 0.51409 0.52860 0.54045 0.54406 0.61936 Eigenvalues --- 0.63458 0.67350 1.32390 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-7.51363960D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.39395 -0.25668 -0.13728 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00053261 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33217 -0.00000 -0.00003 -0.00001 -0.00004 3.33213 R2 3.25455 0.00000 0.00001 0.00001 0.00002 3.25458 R3 2.58035 -0.00001 -0.00001 -0.00001 -0.00002 2.58033 R4 2.56232 -0.00001 0.00001 -0.00002 -0.00000 2.56231 R5 2.67976 0.00001 0.00002 0.00001 0.00002 2.67978 R6 1.84153 -0.00000 0.00000 -0.00000 -0.00000 1.84152 R7 2.57188 -0.00000 0.00001 0.00000 0.00002 2.57190 R8 2.75798 -0.00001 -0.00001 -0.00001 -0.00002 2.75796 R9 2.54331 0.00001 -0.00000 0.00001 0.00001 2.54333 R10 2.45060 0.00001 -0.00000 0.00001 0.00001 2.45061 R11 2.61329 -0.00000 -0.00001 -0.00001 -0.00002 2.61327 R12 2.50204 0.00001 0.00001 0.00001 0.00002 2.50205 R13 2.50494 -0.00001 -0.00000 -0.00001 -0.00001 2.50493 R14 2.56601 -0.00001 -0.00001 -0.00001 -0.00002 2.56599 R15 2.18602 0.00001 -0.00000 0.00000 -0.00000 2.18602 R16 2.97196 -0.00000 0.00000 0.00000 0.00001 2.97196 R17 2.93634 0.00000 -0.00000 0.00001 0.00001 2.93635 R18 2.91749 0.00000 0.00001 0.00000 0.00002 2.91750 R19 2.90848 -0.00000 0.00001 -0.00000 0.00001 2.90849 R20 2.85760 0.00000 0.00001 0.00000 0.00001 2.85761 R21 2.06243 -0.00000 0.00000 -0.00001 -0.00000 2.06242 R22 2.06034 -0.00000 -0.00000 -0.00000 -0.00000 2.06034 R23 2.05542 -0.00000 -0.00000 -0.00000 -0.00000 2.05542 R24 2.63709 0.00000 0.00002 0.00001 0.00002 2.63711 R25 2.64401 -0.00000 -0.00001 -0.00000 -0.00002 2.64400 R26 2.05809 0.00000 -0.00000 -0.00000 -0.00000 2.05808 R27 2.06248 -0.00000 -0.00000 -0.00001 -0.00001 2.06247 R28 2.06352 -0.00000 -0.00000 -0.00000 -0.00000 2.06352 R29 2.61737 -0.00001 -0.00001 -0.00002 -0.00002 2.61734 R30 2.63227 -0.00000 0.00001 0.00000 0.00001 2.63228 R31 2.04332 -0.00000 0.00000 -0.00000 -0.00000 2.04332 R32 2.59413 0.00000 0.00001 -0.00000 0.00001 2.59414 R33 2.78566 0.00001 0.00001 0.00001 0.00003 2.78569 R34 2.61691 0.00001 0.00001 0.00002 0.00003 2.61693 R35 2.04417 0.00000 -0.00000 0.00000 0.00000 2.04417 R36 2.61516 -0.00000 -0.00001 -0.00000 -0.00002 2.61514 R37 2.04514 0.00000 -0.00000 0.00000 0.00000 2.04514 R38 2.03893 -0.00000 0.00000 -0.00000 -0.00000 2.03892 R39 2.03737 -0.00000 -0.00000 -0.00000 -0.00000 2.03737 R40 2.65576 0.00000 0.00000 0.00000 0.00001 2.65577 R41 2.65404 0.00001 0.00001 0.00001 0.00001 2.65405 R42 2.03948 -0.00000 0.00000 -0.00000 -0.00000 2.03948 R43 2.61852 -0.00000 -0.00001 0.00000 -0.00001 2.61851 R44 2.04599 -0.00000 0.00000 -0.00001 -0.00000 2.04599 R45 2.62160 -0.00001 -0.00000 -0.00001 -0.00001 2.62159 R46 2.04376 -0.00000 -0.00000 -0.00000 -0.00001 2.04376 R47 2.65368 0.00001 0.00001 0.00001 0.00001 2.65369 R48 2.04612 -0.00000 0.00000 -0.00000 0.00000 2.04613 R49 2.65054 0.00000 -0.00001 0.00000 -0.00000 2.65054 R50 2.04636 0.00000 0.00000 -0.00000 0.00000 2.04637 R51 2.69927 -0.00001 0.00000 -0.00001 -0.00001 2.69927 A1 1.55844 -0.00000 0.00000 -0.00000 0.00000 1.55844 A2 1.88992 -0.00000 0.00000 -0.00001 -0.00001 1.88991 A3 2.10510 0.00000 -0.00002 0.00001 -0.00001 2.10509 A4 1.90539 -0.00001 0.00000 -0.00001 -0.00001 1.90538 A5 2.27269 0.00000 0.00002 0.00000 0.00002 2.27271 A6 1.96621 -0.00001 0.00000 -0.00001 -0.00001 1.96620 A7 1.79758 -0.00000 -0.00001 0.00000 -0.00001 1.79758 A8 1.79837 -0.00001 0.00001 -0.00000 0.00001 1.79837 A9 1.87100 -0.00000 -0.00001 -0.00002 -0.00003 1.87097 A10 1.90246 0.00000 -0.00002 0.00002 -0.00001 1.90245 A11 1.92566 0.00000 -0.00001 0.00003 0.00003 1.92569 A12 1.92210 -0.00000 0.00002 -0.00003 -0.00001 1.92208 A13 1.90758 -0.00000 0.00000 -0.00002 -0.00002 1.90757 A14 1.93404 0.00000 0.00001 0.00002 0.00004 1.93408 A15 1.94890 0.00000 -0.00000 0.00001 0.00001 1.94891 A16 1.98192 -0.00000 0.00000 -0.00002 -0.00002 1.98189 A17 1.85370 -0.00000 0.00001 -0.00002 -0.00002 1.85368 A18 1.92199 -0.00000 -0.00000 -0.00001 -0.00001 1.92197 A19 1.88898 0.00000 0.00000 0.00002 0.00003 1.88900 A20 1.86279 0.00000 -0.00001 0.00003 0.00001 1.86280 A21 1.96121 0.00000 -0.00001 0.00002 0.00002 1.96122 A22 1.88667 0.00000 -0.00000 0.00001 0.00001 1.88669 A23 1.87206 -0.00000 0.00001 -0.00001 -0.00000 1.87206 A24 1.89596 -0.00001 -0.00002 -0.00003 -0.00005 1.89591 A25 1.94463 0.00000 0.00001 0.00001 0.00002 1.94465 A26 1.90175 0.00000 0.00001 -0.00001 0.00000 1.90175 A27 2.15196 -0.00001 -0.00002 -0.00002 -0.00003 2.15193 A28 2.10870 0.00000 0.00000 0.00001 0.00001 2.10871 A29 2.02248 0.00000 0.00001 0.00001 0.00002 2.02250 A30 1.93269 0.00000 -0.00001 0.00001 -0.00001 1.93268 A31 1.93272 -0.00000 -0.00000 -0.00000 -0.00000 1.93272 A32 1.91424 -0.00000 -0.00000 -0.00002 -0.00002 1.91422 A33 1.89965 0.00000 0.00000 0.00001 0.00001 1.89966 A34 1.89529 0.00000 0.00001 0.00001 0.00002 1.89531 A35 1.88829 0.00000 0.00000 -0.00000 0.00000 1.88829 A36 1.97690 0.00000 0.00000 0.00001 0.00001 1.97691 A37 2.10128 0.00001 0.00001 0.00003 0.00004 2.10132 A38 2.20436 -0.00001 -0.00001 -0.00004 -0.00005 2.20431 A39 2.08494 -0.00000 0.00000 -0.00001 -0.00001 2.08494 A40 2.03254 0.00001 0.00001 0.00002 0.00002 2.03256 A41 2.16571 -0.00000 -0.00001 -0.00001 -0.00002 2.16569 A42 2.13592 -0.00000 -0.00000 -0.00000 -0.00000 2.13591 A43 2.06348 -0.00000 -0.00002 -0.00000 -0.00002 2.06346 A44 2.08375 0.00000 0.00002 0.00000 0.00003 2.08378 A45 1.99623 0.00000 -0.00000 0.00001 0.00001 1.99624 A46 2.08177 0.00000 -0.00000 0.00001 0.00001 2.08178 A47 2.20518 -0.00001 0.00000 -0.00002 -0.00001 2.20517 A48 2.04310 0.00000 -0.00001 0.00001 0.00000 2.04310 A49 2.11319 0.00000 0.00001 0.00002 0.00003 2.11322 A50 2.12690 -0.00000 -0.00000 -0.00003 -0.00003 2.12687 A51 2.06445 -0.00000 -0.00001 0.00000 -0.00001 2.06445 A52 2.11900 0.00000 0.00001 0.00001 0.00002 2.11902 A53 2.09973 -0.00000 -0.00000 -0.00001 -0.00001 2.09972 A54 1.92637 0.00001 -0.00000 0.00001 0.00000 1.92638 A55 2.14718 -0.00000 0.00001 -0.00001 0.00001 2.14718 A56 2.20963 -0.00000 -0.00001 0.00000 -0.00001 2.20961 A57 1.92695 -0.00000 -0.00001 -0.00001 -0.00001 1.92694 A58 2.10228 -0.00000 0.00001 -0.00000 0.00001 2.10229 A59 2.25395 0.00000 -0.00000 0.00001 0.00000 2.25396 A60 2.06585 -0.00000 -0.00001 -0.00000 -0.00002 2.06583 A61 2.08263 0.00000 -0.00000 0.00001 0.00001 2.08263 A62 2.13471 -0.00000 0.00002 -0.00001 0.00001 2.13472 A63 2.12209 -0.00000 0.00000 -0.00000 -0.00000 2.12209 A64 2.09330 -0.00000 -0.00000 -0.00001 -0.00001 2.09329 A65 2.06780 0.00000 0.00000 0.00001 0.00001 2.06781 A66 1.99704 0.00001 0.00000 0.00000 0.00001 1.99705 A67 2.12687 -0.00001 -0.00000 -0.00002 -0.00002 2.12685 A68 2.15927 -0.00000 0.00000 0.00001 0.00001 2.15928 A69 2.11239 -0.00000 -0.00000 -0.00000 -0.00000 2.11239 A70 2.10116 0.00000 0.00001 0.00000 0.00001 2.10117 A71 2.06962 0.00000 -0.00001 0.00000 -0.00001 2.06962 A72 2.11157 -0.00000 -0.00000 -0.00000 -0.00001 2.11157 A73 2.07819 -0.00000 -0.00001 -0.00001 -0.00001 2.07818 A74 2.09342 0.00000 0.00001 0.00001 0.00002 2.09344 A75 2.09299 -0.00000 0.00000 -0.00001 -0.00001 2.09299 A76 2.09746 0.00000 0.00000 0.00001 0.00001 2.09747 A77 2.09273 0.00000 -0.00001 0.00000 -0.00000 2.09273 A78 2.09353 -0.00000 0.00001 -0.00001 -0.00000 2.09353 A79 2.09743 0.00000 -0.00001 0.00000 -0.00000 2.09743 A80 2.09222 0.00000 -0.00000 0.00000 0.00000 2.09222 A81 2.08808 0.00001 -0.00000 0.00002 0.00001 2.08809 A82 2.09663 -0.00001 0.00000 -0.00001 -0.00001 2.09662 A83 2.09848 -0.00000 0.00000 -0.00000 0.00000 2.09848 A84 3.14089 0.00000 0.00001 -0.00001 0.00000 3.14089 A85 3.14110 0.00000 -0.00000 0.00004 0.00003 3.14114 D1 0.00893 0.00000 -0.00002 0.00006 0.00004 0.00896 D2 3.11438 0.00000 0.00000 0.00008 0.00008 3.11446 D3 -0.00570 -0.00000 0.00004 -0.00008 -0.00005 -0.00575 D4 3.13382 -0.00000 0.00009 -0.00002 0.00006 3.13388 D5 -2.76953 -0.00000 0.00003 -0.00010 -0.00007 -2.76960 D6 -0.68940 -0.00001 0.00004 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1.05394 -0.00000 0.00009 -0.00005 0.00004 1.05397 D62 -1.02884 -0.00000 0.00009 -0.00004 0.00005 -1.02879 D63 1.92195 -0.00000 0.00001 -0.00013 -0.00012 1.92183 D64 -1.26084 -0.00000 0.00004 -0.00011 -0.00007 -1.26091 D65 -2.16108 -0.00000 0.00001 -0.00014 -0.00014 -2.16122 D66 0.93931 -0.00000 0.00004 -0.00012 -0.00008 0.93923 D67 -0.11451 0.00000 0.00000 -0.00011 -0.00010 -0.11461 D68 2.98588 0.00000 0.00003 -0.00008 -0.00005 2.98583 D69 0.00794 0.00000 0.00000 0.00002 0.00003 0.00796 D70 -3.13451 0.00000 0.00000 0.00003 0.00003 -3.13448 D71 3.13906 -0.00000 0.00001 -0.00001 0.00001 3.13907 D72 -0.00339 0.00000 0.00001 -0.00000 0.00001 -0.00338 D73 3.13451 -0.00000 -0.00000 -0.00002 -0.00002 3.13449 D74 0.00222 -0.00000 -0.00001 -0.00002 -0.00003 0.00219 D75 0.00311 0.00000 -0.00001 0.00001 -0.00000 0.00311 D76 -3.12919 0.00000 -0.00001 0.00001 -0.00001 -3.12919 D77 -3.14081 0.00000 -0.00001 0.00000 -0.00001 -3.14081 D78 0.00138 0.00000 -0.00000 0.00000 -0.00000 0.00138 D79 0.00162 -0.00000 -0.00001 -0.00000 -0.00001 0.00161 D80 -3.13938 -0.00000 -0.00000 -0.00000 -0.00000 -3.13939 D81 -0.00116 -0.00000 0.00000 -0.00001 -0.00001 -0.00116 D82 -3.14050 0.00000 0.00000 -0.00000 0.00000 -3.14050 D83 3.13103 -0.00000 0.00001 -0.00001 0.00000 3.13103 D84 -0.00831 0.00000 0.00001 0.00000 0.00001 -0.00830 D85 0.00178 0.00000 -0.00004 0.00009 0.00005 0.00183 D86 -3.13750 0.00000 -0.00010 0.00003 -0.00007 -3.13758 D87 3.14147 0.00000 0.00001 0.00002 0.00003 3.14150 D88 0.00218 -0.00000 -0.00005 -0.00004 -0.00009 0.00209 D89 -3.04945 -0.00000 -0.00079 -0.00002 -0.00081 -3.05027 D90 0.09316 -0.00000 -0.00079 -0.00002 -0.00082 0.09235 D91 0.09414 0.00000 -0.00085 0.00005 -0.00080 0.09334 D92 -3.04643 0.00000 -0.00085 0.00005 -0.00080 -3.04723 D93 -3.14145 -0.00000 -0.00000 -0.00001 -0.00001 -3.14146 D94 0.00059 0.00000 -0.00000 0.00000 0.00000 0.00060 D95 -0.00045 -0.00000 -0.00000 -0.00001 -0.00001 -0.00047 D96 -3.14159 0.00000 -0.00000 -0.00000 -0.00000 3.14159 D97 3.14125 0.00000 0.00000 0.00001 0.00002 3.14126 D98 -0.00080 0.00000 0.00000 0.00001 0.00001 -0.00080 D99 -0.00257 0.00000 0.00000 0.00000 0.00001 -0.00256 D100 3.13856 -0.00000 0.00000 -0.00000 -0.00000 3.13856 D101 -3.13701 -0.00000 -0.00004 -0.00000 -0.00005 -3.13705 D102 0.01088 -0.00000 -0.00009 -0.00001 -0.00010 0.01079 D103 0.00357 0.00000 -0.00004 0.00000 -0.00004 0.00353 D104 -3.13172 -0.00000 -0.00009 -0.00001 -0.00009 -3.13181 D105 3.13779 0.00000 0.00004 -0.00000 0.00004 3.13782 D106 -0.00268 0.00000 0.00002 0.00000 0.00002 -0.00266 D107 -0.00281 -0.00000 0.00003 -0.00000 0.00003 -0.00278 D108 3.13991 -0.00000 0.00002 -0.00000 0.00002 3.13993 D109 -0.00195 0.00000 0.00002 0.00000 0.00002 -0.00192 D110 -3.14034 -0.00000 -0.00001 0.00000 -0.00001 -3.14035 D111 3.13346 0.00000 0.00007 0.00001 0.00007 3.13353 D112 -0.00494 0.00000 0.00004 0.00001 0.00004 -0.00490 D113 0.00044 0.00000 -0.00001 0.00000 -0.00001 0.00043 D114 -3.14015 0.00000 -0.00001 0.00000 -0.00001 -3.14016 D115 3.14089 0.00000 0.00000 0.00000 0.00001 3.14090 D116 0.00031 0.00000 0.00000 0.00000 0.00001 0.00031 D117 -0.00051 -0.00000 0.00000 -0.00000 0.00000 -0.00050 D118 3.14146 -0.00000 -0.00001 -0.00000 -0.00001 3.14145 D119 3.13790 -0.00000 0.00003 -0.00000 0.00003 3.13793 D120 -0.00331 -0.00000 0.00002 -0.00000 0.00002 -0.00329 D121 0.00125 0.00000 -0.00001 -0.00000 -0.00001 0.00124 D122 -3.14072 0.00000 0.00000 -0.00000 0.00000 -3.14072 D123 -3.14134 0.00000 -0.00001 -0.00000 -0.00001 -3.14135 D124 -0.00013 0.00000 0.00000 -0.00000 0.00000 -0.00012 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.003431 0.001800 NO RMS Displacement 0.000533 0.001200 YES Predicted change in Energy=-7.001587D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745807 -1.709804 2.554282 2 9 0 -3.576913 -1.130759 1.756843 3 9 0 -7.063175 -1.201602 -1.382535 4 8 0 -0.921424 0.292718 -1.312768 5 7 0 -2.134852 2.080893 0.702671 6 7 0 1.560095 -1.014467 0.219545 7 7 0 -1.823236 2.805844 -0.406219 8 7 0 -3.447850 3.836513 0.769314 9 7 0 8.709096 0.925287 -1.611650 10 6 0 -1.587376 -0.203965 -0.163523 11 6 0 -0.888595 -1.556645 0.230599 12 6 0 -1.444164 0.827652 0.989606 13 6 0 -3.074870 -0.471171 -0.478992 14 6 0 -0.808580 -2.523943 -0.963877 15 6 0 0.481399 -1.372836 0.843805 16 6 0 -3.991396 -0.919407 0.473103 17 6 0 -3.578852 -0.282610 -1.770520 18 6 0 2.665591 -0.969415 1.049135 19 6 0 -5.326826 -1.171983 0.206342 20 6 0 -4.912689 -0.521674 -2.093026 21 6 0 -3.105367 2.714614 1.386677 22 6 0 2.409936 -1.314465 2.352993 23 6 0 -5.760467 -0.962655 -1.092069 24 6 0 3.970083 -0.569931 0.490791 25 6 0 -2.639979 3.844546 -0.322046 26 6 0 5.144516 -0.611396 1.261542 27 6 0 4.058394 -0.133864 -0.841336 28 6 0 6.363913 -0.228129 0.726548 29 6 0 5.274027 0.251372 -1.387593 30 6 0 6.438049 0.207844 -0.606274 31 6 0 7.692708 0.604122 -1.162235 32 1 0 -1.517482 -2.012286 0.997425 33 1 0 -0.385744 1.048616 1.129757 34 1 0 -1.850891 0.440972 1.921325 35 1 0 -0.170639 -2.117261 -1.747307 36 1 0 -1.801123 -2.709221 -1.378257 37 1 0 -0.392170 -3.478826 -0.636472 38 1 0 -1.089585 1.250672 -1.373442 39 1 0 -2.898508 0.052931 -2.541042 40 1 0 -5.995922 -1.516861 0.983198 41 1 0 -5.285683 -0.371524 -3.097804 42 1 0 -3.519160 2.335226 2.308077 43 1 0 3.086946 -1.357178 3.190964 44 1 0 -2.646975 4.625555 -1.066862 45 1 0 5.113542 -0.951082 2.289097 46 1 0 3.160798 -0.099655 -1.443677 47 1 0 7.260372 -0.266665 1.332561 48 1 0 5.326820 0.586720 -2.415894 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433633 0.000000 3 F 8.759965 4.691986 0.000000 4 O 4.663028 4.301212 6.321310 0.000000 5 N 5.108428 3.674987 6.277836 2.954991 0.000000 6 N 2.568571 5.363363 8.772825 3.196037 4.844305 7 N 5.979601 4.821936 6.668566 2.819734 1.360991 8 N 7.178753 5.066129 6.563812 4.824560 2.193310 9 N 9.365505 12.904267 15.916679 9.655899 11.148216 10 C 3.885583 2.916335 5.697862 1.418080 2.504116 11 C 2.845036 3.120553 6.391689 2.408984 3.873976 12 C 3.699035 2.995437 6.427924 2.420814 1.459450 13 C 5.033143 2.384547 4.154094 2.432290 2.965298 14 C 3.931461 4.123949 6.406545 2.840429 5.073549 15 C 1.763290 4.166790 7.868069 3.064765 4.335081 16 C 5.234226 1.365450 3.599841 3.752773 3.535711 17 C 6.280403 3.627899 3.624304 2.757256 3.713214 18 C 2.549356 6.284564 10.030743 4.476410 5.698128 19 C 6.532912 2.338365 2.353787 4.884732 4.584348 20 C 7.418065 4.120288 2.364675 4.147557 4.722886 21 C 5.980829 3.891821 6.218482 4.233461 1.345870 22 C 1.722247 6.019261 10.183650 5.207571 5.908224 23 C 7.495712 3.593392 1.355918 5.004098 5.062544 24 C 3.994153 7.672976 11.208975 5.284300 6.658978 25 C 7.112497 5.472960 6.793593 4.068224 2.101350 26 C 4.714480 8.750908 12.504687 6.651325 7.781385 27 C 4.998704 8.126638 11.185805 5.020239 6.756138 28 C 6.090903 10.034754 13.626539 7.583286 8.806881 29 C 6.315803 9.494046 12.422468 6.196041 7.912511 30 C 6.787350 10.376688 13.596771 7.393794 8.872220 31 C 8.211346 11.770098 14.867590 8.621073 10.111363 32 H 2.763652 2.365388 6.089017 3.317426 4.149956 33 H 3.304324 3.914904 7.480854 2.612329 2.075422 34 H 3.430643 2.340202 6.386034 3.368270 2.062787 35 H 4.416963 4.985475 6.962653 2.561347 5.242616 36 H 4.790673 3.933678 5.473766 3.128865 5.233243 37 H 3.821693 4.624280 7.088347 3.868078 5.978354 38 H 5.249771 4.653677 6.457360 0.974493 2.468217 39 H 6.507733 4.509233 4.501160 2.339875 3.900959 40 H 6.925058 2.568892 2.614404 5.856327 5.284921 41 H 8.373525 5.202300 2.605888 4.761756 5.512322 42 H 5.883267 3.510021 6.220113 4.902101 2.135023 43 H 2.451662 6.820190 11.134004 6.250823 6.728975 44 H 8.047386 6.478677 7.318349 4.670275 3.141468 45 H 4.441070 8.708593 12.720695 7.137317 8.015537 46 H 4.940490 7.530156 10.283367 4.103124 6.116004 47 H 6.783422 10.879955 14.608554 8.616987 9.704536 48 H 7.138793 9.981881 12.560967 6.351683 8.224023 6 7 8 9 10 6 N 0.000000 7 N 5.141331 0.000000 8 N 6.993838 2.254668 0.000000 9 N 7.630474 10.766596 12.725391 0.000000 10 C 3.272649 3.028776 4.544999 10.458950 0.000000 11 C 2.508020 4.506707 5.993843 10.083132 1.572696 12 C 3.607211 2.450565 3.621675 10.481639 1.553850 13 C 4.718689 3.508662 4.500391 11.920355 1.543877 14 C 3.047889 5.454094 7.101064 10.144109 2.574760 15 C 1.296809 4.933079 6.525478 8.888511 2.580853 16 C 5.558091 4.399047 4.796035 13.001984 2.587751 17 C 5.559204 3.805529 4.840981 12.348195 2.560195 18 C 1.382885 6.043195 7.781350 6.869762 4.488228 19 C 6.888735 5.336055 5.378896 14.307716 3.880379 20 C 6.891136 4.843801 5.415952 13.706876 3.857670 21 C 6.085621 2.206050 1.325552 12.319627 3.636691 22 C 2.315994 6.519965 7.959540 7.772664 4.852274 23 C 7.437314 5.493064 5.643133 14.601457 4.341945 24 C 2.465609 6.764838 8.632500 5.395756 5.607799 25 C 6.445459 1.324030 1.357861 11.789260 4.186113 26 C 3.754503 7.937792 9.687876 4.829375 6.893126 27 C 2.853493 6.589748 8.643019 4.831585 5.686745 28 C 4.894083 8.804406 10.620445 3.506768 8.000989 29 C 4.240109 7.606548 9.673501 3.507715 6.984593 30 C 5.096122 8.662475 10.620287 2.585180 8.048172 31 C 6.491385 9.796547 11.759731 1.156791 9.368586 32 H 3.327495 5.027731 6.163343 10.955341 2.150048 33 H 2.978436 2.741069 4.156776 9.499823 2.164591 34 H 4.080341 3.318260 3.925189 11.145843 2.198175 35 H 2.842553 5.363447 7.247132 9.387503 2.859408 36 H 4.089371 5.600115 7.083107 11.123346 2.792414 37 H 3.258400 6.449654 8.051559 10.157767 3.518083 38 H 3.832658 1.972897 4.103583 9.806976 1.956443 39 H 5.351572 3.645848 5.057245 11.677382 2.727207 40 H 7.611108 6.166649 5.932708 15.130594 4.740668 41 H 7.634321 5.415610 6.003316 14.133089 4.723933 42 H 6.432825 3.234971 2.150985 12.918298 4.035850 43 H 3.358282 7.374305 8.691512 7.738431 5.867860 44 H 7.152910 2.103887 2.153029 11.956133 5.026234 45 H 4.112670 8.336554 9.926140 5.627130 7.174667 46 H 2.483030 5.861641 8.004060 5.644673 4.918824 47 H 5.855866 9.745543 11.481261 3.491122 8.973564 48 H 4.868014 7.751556 9.884409 3.493025 7.314675 11 12 13 14 15 11 C 0.000000 12 C 2.563128 0.000000 13 C 2.541962 2.550083 0.000000 14 C 1.539104 3.931063 3.095975 0.000000 15 C 1.512181 2.927661 3.899979 2.501361 0.000000 16 C 3.176830 3.131673 1.395500 3.843146 4.510977 17 C 3.586799 3.661676 1.399142 3.653581 4.950649 18 C 3.694196 4.485876 5.961234 4.305652 2.230606 19 C 4.454935 4.437015 2.456039 4.859194 5.846553 20 C 4.760643 4.832594 2.446474 4.704016 6.200454 21 C 4.949167 2.545169 3.692001 6.184078 5.465057 22 C 3.929823 4.615363 6.230118 4.777374 2.449553 23 C 5.083051 5.115568 2.798187 5.193769 6.548034 24 C 4.964681 5.613923 7.112073 5.363752 3.597247 25 C 5.704878 3.500294 4.340411 6.657599 6.190580 26 C 6.193123 6.749483 8.402822 6.636993 4.743306 27 C 5.257951 5.878351 7.150421 5.423553 4.143626 28 C 7.389845 7.883524 9.518562 7.718352 5.994003 29 C 6.623095 7.149634 8.429217 6.699254 5.530503 30 C 7.582447 8.065996 9.537971 7.752688 6.331110 31 C 8.958106 9.389506 10.842684 9.060686 7.741804 32 H 1.091388 2.840894 2.642025 2.147334 2.104286 33 H 2.801558 1.090285 3.482703 4.162363 2.587882 34 H 2.788376 1.087680 2.844582 4.266325 3.144921 35 H 2.177582 4.217235 3.571105 1.089091 2.773659 36 H 2.179348 4.271261 2.727632 1.091413 3.454475 37 H 2.166339 4.721925 4.033319 1.091967 2.718370 38 H 3.239503 2.426658 2.775993 3.807155 3.777164 39 H 3.783184 3.896253 2.134909 3.673626 4.991370 40 H 5.162632 5.120086 3.429871 5.631504 6.480421 41 H 5.640670 5.736044 3.428673 5.406570 7.056779 42 H 5.136385 2.883878 3.980077 6.454801 5.647857 43 H 4.960693 5.490940 7.226449 5.813705 3.506890 44 H 6.557050 4.483289 5.148329 7.382792 7.029798 45 H 6.374149 6.917809 8.656947 6.937382 4.870677 46 H 4.617749 5.290221 6.320774 4.675825 3.746030 47 H 8.323703 8.779755 10.494797 8.687745 6.885998 48 H 7.087266 7.582988 8.686721 7.030484 6.159838 16 17 18 19 20 16 C 0.000000 17 C 2.368448 0.000000 18 C 6.682049 6.885871 0.000000 19 C 1.385038 2.784669 8.039283 0.000000 20 C 2.755356 1.392940 8.216080 2.425181 0.000000 21 C 3.850424 4.378976 6.854923 4.629655 5.084122 22 C 6.683345 7.343954 1.372758 8.030311 8.603280 23 C 2.362466 2.383736 8.693863 1.384822 1.383873 24 C 7.969165 7.885588 1.474122 9.320724 9.251058 25 C 5.015360 4.473586 7.294068 5.715234 5.231200 26 C 9.175042 9.241139 2.513636 10.539294 10.602290 27 C 8.194140 7.695000 2.492374 9.500404 9.066281 28 C 10.381451 10.251678 3.785651 11.740310 11.627464 29 C 9.522655 8.877231 3.772519 10.814095 10.240333 30 C 10.545571 10.096253 4.284596 11.873355 11.470915 31 C 11.895955 11.322737 5.712975 13.211201 12.689753 32 H 2.754913 3.860381 4.311421 3.980330 4.827032 33 H 4.159932 4.514389 3.659179 5.495275 5.774545 34 H 2.920571 4.139944 4.811291 4.198203 5.139679 35 H 4.578565 3.870710 4.145099 5.594333 5.015222 36 H 3.380571 3.033584 5.373146 4.159884 3.870154 37 H 4.553703 4.653687 4.299804 5.512050 5.594764 38 H 4.066876 2.950437 4.989891 5.130223 4.274943 39 H 3.350361 1.081277 6.700281 3.865910 2.141919 40 H 2.152968 3.866337 8.679047 1.081728 3.409830 41 H 3.837542 2.163991 8.987621 3.399971 1.082242 42 H 3.766002 4.846811 7.124376 4.470511 5.428951 43 H 7.594823 8.378776 2.217055 8.929380 9.623553 44 H 5.909785 5.045157 8.000280 6.512610 5.716681 45 H 9.284327 9.616916 2.744141 10.648379 10.950466 46 H 7.449826 6.750050 2.686229 8.712761 8.110545 47 H 11.303407 11.274668 4.656845 12.669867 12.648442 48 H 9.871366 8.971245 4.637901 11.111676 10.304384 21 22 23 24 25 21 C 0.000000 22 C 6.898247 0.000000 23 C 5.168756 8.873990 0.000000 24 C 7.851932 2.540902 9.866269 0.000000 25 C 2.100730 7.698887 5.782694 7.990071 0.000000 26 C 8.895987 3.027127 11.161609 1.405372 9.108322 27 C 8.024795 3.783513 9.856966 1.404463 7.808047 28 C 9.937946 4.411280 12.281998 2.429575 9.937621 29 C 9.163972 4.964559 11.105010 2.429637 8.756585 30 C 10.066407 5.224977 12.264170 2.810578 9.783506 31 C 11.293784 6.629139 13.544284 4.238966 10.861431 32 H 5.001647 4.212971 4.844649 5.696528 6.107657 33 H 3.199674 3.859570 6.153809 4.690543 3.873827 34 H 2.651227 4.628449 5.131811 6.078823 4.152070 35 H 6.463861 4.910836 5.745313 4.954684 6.608491 36 H 6.226066 5.796601 4.336911 6.432474 6.691123 37 H 7.057851 4.633913 5.946200 5.362988 7.667025 38 H 3.718166 5.719518 5.176401 5.691239 3.199584 39 H 4.749139 7.348532 3.364780 7.533758 4.400810 40 H 5.140377 8.519140 2.160860 10.022993 6.458381 41 H 5.864178 9.477492 2.144254 9.929077 5.699107 42 H 1.078952 6.962503 5.240273 8.235971 3.157301 43 H 7.627561 1.078130 9.837517 2.947986 8.496872 44 H 3.143513 8.517722 6.397074 8.555981 1.079247 45 H 9.044455 2.728666 11.387559 2.164874 9.483312 46 H 7.429390 4.056385 8.969802 2.149016 7.103787 47 H 10.786079 5.066152 13.262936 3.409773 10.846969 48 H 9.491536 5.904660 11.273021 3.409897 8.858189 26 27 28 29 30 26 C 0.000000 27 C 2.414497 0.000000 28 C 1.385656 2.789725 0.000000 29 C 2.789096 1.387288 2.426389 0.000000 30 C 2.415186 2.415529 1.404273 1.402605 0.000000 31 C 3.720949 3.722344 2.454758 2.454636 1.428390 32 H 6.812816 6.164406 8.085356 7.545664 8.413757 33 H 5.775533 5.003381 6.881172 6.245450 7.091181 34 H 7.104824 6.548464 8.328157 7.858075 8.668890 35 H 6.290602 4.758084 7.238036 5.948463 7.098087 36 H 7.720837 6.422981 8.789417 7.669612 8.774349 37 H 6.517630 5.571199 7.620336 6.825272 7.761723 38 H 7.019577 5.357402 7.883619 6.441611 7.638149 39 H 8.921391 7.163963 9.825914 8.255916 9.536175 40 H 11.180639 10.311686 12.429490 11.651568 12.653247 41 H 11.307099 9.615606 12.262109 10.715423 11.999553 42 H 9.210706 8.569395 10.331852 9.763225 10.590808 43 H 2.917611 4.324309 4.252836 5.322963 5.300774 44 H 9.672355 8.225867 10.390893 9.054204 10.112664 45 H 1.082689 3.403057 2.127827 3.871653 3.388304 46 H 3.393410 1.081510 3.871219 2.142919 3.396495 47 H 2.144931 3.872484 1.082763 3.407809 2.158809 48 H 3.871984 2.146481 3.408003 1.082890 2.157105 31 32 33 34 35 31 C 0.000000 32 H 9.815158 0.000000 33 H 8.409054 3.266108 0.000000 34 H 10.030715 2.642579 1.772701 0.000000 35 H 8.341491 3.059176 4.283286 4.777725 0.000000 36 H 10.057721 2.491994 4.734424 4.562174 1.773441 37 H 9.072604 2.467121 4.859766 4.902551 1.771126 38 H 8.808593 4.055983 2.608107 3.477167 3.511013 39 H 10.694801 4.323552 4.558523 4.600086 3.575055 40 H 14.017134 4.505782 6.170676 4.679152 6.461428 41 H 13.158151 5.801925 6.625592 6.135926 5.570916 42 H 11.863632 4.962397 3.586378 2.553605 6.890818 43 H 6.634010 5.142134 4.700637 5.406252 5.964571 44 H 11.094596 7.042582 4.767892 5.203244 7.215318 45 H 4.580660 6.838498 5.965317 7.111709 6.750934 46 H 4.594859 5.612792 4.529795 6.060738 3.906584 47 H 2.677535 8.956016 7.761068 9.157648 8.254104 48 H 2.677572 8.077750 6.739315 8.387625 6.162839 36 37 38 39 40 36 H 0.000000 37 H 1.768527 0.000000 38 H 4.023315 4.837113 0.000000 39 H 3.191521 4.731007 2.463753 0.000000 40 H 4.959287 6.154240 6.106155 4.947574 0.000000 41 H 4.534735 6.297614 4.817902 2.487720 4.297768 42 H 6.479750 7.228529 4.542320 5.395187 4.767413 43 H 6.826348 5.590609 6.714022 8.406543 9.348702 44 H 7.389951 8.423204 3.729516 4.810963 7.290230 45 H 8.022041 6.727653 7.532643 9.409104 11.200253 46 H 5.606673 4.969301 4.460277 6.159763 9.578294 47 H 9.768588 8.529740 8.907668 10.877030 13.319699 48 H 7.921332 7.238913 6.534355 8.243580 12.007638 41 42 43 44 45 41 H 0.000000 42 H 6.298463 0.000000 43 H 10.517653 7.619316 0.000000 44 H 6.004856 4.170914 9.316653 0.000000 45 H 11.725974 9.237085 2.255076 10.128522 0.000000 46 H 8.611218 8.039038 4.802783 7.496653 4.297877 47 H 13.305736 11.131926 4.696846 11.306926 2.447910 48 H 10.677474 10.179614 6.342920 9.039551 4.954520 46 47 48 46 H 0.000000 47 H 4.953979 0.000000 48 H 2.471431 4.303232 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): 0.2703042 0.0616792 0.0586987 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 3073.7062392685 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 : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-115195.chk" B after Tr= -0.000004 -0.000016 0.000014 Rot= 1.000000 -0.000014 -0.000002 0.000003 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42503088. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2273. Iteration 1 A*A^-1 deviation from orthogonality is 2.02D-15 for 3359 3032. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1663. Iteration 1 A^-1*A deviation from orthogonality is 2.43D-15 for 3414 3195. Error on total polarization charges = 0.01880 SCF Done: E(RB3LYP) = -1795.82154770 A.U. after 9 cycles NFock= 9 Conv=0.25D-08 -V/T= 2.0034 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000003230 0.000000034 0.000002930 2 9 0.000001491 -0.000000890 -0.000002455 3 9 0.000009373 0.000001183 0.000002782 4 8 -0.000001368 0.000003051 -0.000000003 5 7 0.000008563 -0.000006009 -0.000006020 6 7 0.000005273 -0.000000280 -0.000009607 7 7 0.000000412 -0.000005021 0.000000785 8 7 -0.000012397 -0.000000405 0.000002461 9 7 0.000008141 0.000004081 -0.000004398 10 6 -0.000004204 0.000005059 -0.000003015 11 6 0.000002069 -0.000007774 -0.000000740 12 6 -0.000004290 -0.000000554 0.000003724 13 6 0.000003794 0.000001264 0.000004912 14 6 -0.000000498 0.000002873 -0.000001250 15 6 -0.000004990 -0.000001093 0.000004891 16 6 -0.000004625 -0.000001696 0.000001171 17 6 0.000000245 -0.000000163 0.000000483 18 6 -0.000004591 0.000000470 0.000000045 19 6 0.000012178 0.000000132 0.000005770 20 6 0.000005496 0.000002646 0.000000705 21 6 -0.000001345 0.000008849 0.000002040 22 6 0.000002990 -0.000001970 -0.000003668 23 6 -0.000017578 -0.000001562 -0.000006172 24 6 -0.000000498 0.000001759 0.000001031 25 6 0.000003221 -0.000001030 0.000011833 26 6 -0.000001067 -0.000002712 0.000003210 27 6 0.000001455 0.000000291 -0.000001588 28 6 0.000007884 0.000000877 0.000001473 29 6 -0.000002333 0.000002633 -0.000006299 30 6 -0.000000092 0.000000944 -0.000000746 31 6 -0.000011939 -0.000002310 0.000004387 32 1 -0.000000947 0.000001730 -0.000003273 33 1 -0.000000697 -0.000001871 -0.000000780 34 1 0.000001362 -0.000000050 0.000001388 35 1 0.000000160 0.000000297 -0.000002220 36 1 0.000001167 0.000000424 -0.000000123 37 1 0.000000247 0.000000943 -0.000000611 38 1 -0.000001616 -0.000003033 0.000001767 39 1 -0.000001790 0.000000949 -0.000000870 40 1 -0.000001618 -0.000001103 -0.000000638 41 1 -0.000000857 0.000001227 -0.000000151 42 1 0.000002486 -0.000001147 0.000000572 43 1 -0.000001614 -0.000002694 -0.000000616 44 1 0.000000168 -0.000001233 0.000002977 45 1 0.000001136 0.000000475 -0.000004370 46 1 0.000000005 0.000001252 -0.000000458 47 1 -0.000000983 -0.000000222 -0.000001881 48 1 -0.000000610 0.000001377 0.000000616 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017578 RMS 0.000003951 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000009792 RMS 0.000002066 Search for a local minimum. Step number 19 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 DE= -1.06D-08 DEPred=-7.00D-09 R= 1.51D+00 Trust test= 1.51D+00 RLast= 1.81D-03 DXMaxT set to 3.53D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00029 0.00255 0.00260 0.00447 0.00543 Eigenvalues --- 0.00728 0.00892 0.01353 0.01489 0.01518 Eigenvalues --- 0.01608 0.01762 0.01839 0.02031 0.02050 Eigenvalues --- 0.02110 0.02115 0.02135 0.02141 0.02153 Eigenvalues --- 0.02156 0.02164 0.02187 0.02193 0.02228 Eigenvalues --- 0.02241 0.02281 0.02284 0.02302 0.02369 Eigenvalues --- 0.02447 0.02471 0.02817 0.02913 0.03745 Eigenvalues --- 0.04750 0.04911 0.04976 0.05252 0.05500 Eigenvalues --- 0.05627 0.05639 0.05807 0.05991 0.06432 Eigenvalues --- 0.07605 0.08081 0.08790 0.09452 0.12564 Eigenvalues --- 0.14876 0.15454 0.15967 0.15989 0.16000 Eigenvalues --- 0.16000 0.16002 0.16004 0.16009 0.16018 Eigenvalues --- 0.16022 0.16061 0.16158 0.16456 0.17437 Eigenvalues --- 0.17692 0.19248 0.19654 0.20545 0.22026 Eigenvalues --- 0.22411 0.22595 0.23226 0.23768 0.23882 Eigenvalues --- 0.24152 0.24242 0.24823 0.24950 0.25020 Eigenvalues --- 0.25122 0.25346 0.25720 0.25770 0.26014 Eigenvalues --- 0.26341 0.27078 0.27474 0.28772 0.30875 Eigenvalues --- 0.31097 0.32066 0.32957 0.33895 0.34587 Eigenvalues --- 0.34711 0.34782 0.34872 0.34996 0.35216 Eigenvalues --- 0.35311 0.35630 0.35660 0.35712 0.35786 Eigenvalues --- 0.35798 0.35828 0.36031 0.36169 0.36399 Eigenvalues --- 0.36545 0.38753 0.40874 0.41407 0.41488 Eigenvalues --- 0.42447 0.42664 0.44118 0.45213 0.45450 Eigenvalues --- 0.45787 0.46394 0.46850 0.47031 0.47412 Eigenvalues --- 0.47634 0.48179 0.48712 0.48931 0.50133 Eigenvalues --- 0.51483 0.52476 0.53937 0.54452 0.60598 Eigenvalues --- 0.62548 0.66444 1.32554 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-2.91817940D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.37727 -0.37727 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00026047 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33213 0.00000 -0.00001 0.00001 -0.00001 3.33213 R2 3.25458 -0.00000 0.00001 -0.00000 0.00000 3.25458 R3 2.58033 -0.00000 -0.00001 -0.00000 -0.00001 2.58032 R4 2.56231 -0.00001 -0.00000 -0.00002 -0.00002 2.56230 R5 2.67978 -0.00000 0.00001 -0.00001 0.00000 2.67979 R6 1.84152 -0.00000 -0.00000 -0.00000 -0.00000 1.84152 R7 2.57190 -0.00001 0.00001 -0.00001 -0.00000 2.57190 R8 2.75796 -0.00000 -0.00001 -0.00001 -0.00001 2.75795 R9 2.54333 0.00001 0.00001 0.00001 0.00001 2.54334 R10 2.45061 0.00001 0.00000 0.00001 0.00001 2.45062 R11 2.61327 0.00000 -0.00001 0.00000 -0.00000 2.61327 R12 2.50205 0.00000 0.00001 0.00000 0.00001 2.50206 R13 2.50493 -0.00000 -0.00000 -0.00000 -0.00001 2.50492 R14 2.56599 0.00000 -0.00001 0.00000 -0.00001 2.56598 R15 2.18602 0.00001 -0.00000 0.00000 0.00000 2.18602 R16 2.97196 0.00000 0.00000 0.00002 0.00002 2.97198 R17 2.93635 -0.00000 0.00000 -0.00000 0.00000 2.93636 R18 2.91750 -0.00001 0.00001 -0.00002 -0.00001 2.91749 R19 2.90849 -0.00000 0.00000 -0.00000 -0.00000 2.90848 R20 2.85761 0.00000 0.00000 0.00000 0.00000 2.85761 R21 2.06242 -0.00000 -0.00000 -0.00000 -0.00001 2.06242 R22 2.06034 -0.00000 -0.00000 -0.00000 -0.00000 2.06034 R23 2.05542 -0.00000 -0.00000 -0.00000 -0.00000 2.05542 R24 2.63711 -0.00000 0.00001 -0.00000 0.00001 2.63712 R25 2.64400 0.00000 -0.00001 0.00000 -0.00000 2.64399 R26 2.05808 0.00000 -0.00000 0.00000 -0.00000 2.05808 R27 2.06247 -0.00000 -0.00000 -0.00000 -0.00000 2.06247 R28 2.06352 -0.00000 -0.00000 0.00000 -0.00000 2.06352 R29 2.61734 -0.00001 -0.00001 -0.00001 -0.00002 2.61733 R30 2.63228 -0.00000 0.00000 -0.00000 -0.00000 2.63228 R31 2.04332 0.00000 -0.00000 0.00000 0.00000 2.04332 R32 2.59414 -0.00000 0.00000 -0.00000 -0.00000 2.59414 R33 2.78569 0.00000 0.00001 0.00000 0.00001 2.78570 R34 2.61693 0.00001 0.00001 0.00001 0.00002 2.61695 R35 2.04417 0.00000 0.00000 0.00000 0.00000 2.04417 R36 2.61514 0.00000 -0.00001 0.00001 -0.00000 2.61514 R37 2.04514 0.00000 0.00000 0.00000 0.00000 2.04514 R38 2.03892 -0.00000 -0.00000 -0.00000 -0.00000 2.03892 R39 2.03737 -0.00000 -0.00000 -0.00000 -0.00000 2.03737 R40 2.65577 0.00000 0.00000 0.00000 0.00000 2.65577 R41 2.65405 0.00000 0.00001 0.00000 0.00001 2.65406 R42 2.03948 -0.00000 -0.00000 -0.00000 -0.00000 2.03948 R43 2.61851 0.00000 -0.00000 0.00000 0.00000 2.61851 R44 2.04599 -0.00000 -0.00000 -0.00000 -0.00001 2.04598 R45 2.62159 -0.00000 -0.00000 -0.00000 -0.00000 2.62159 R46 2.04376 -0.00000 -0.00000 -0.00000 -0.00000 2.04375 R47 2.65369 0.00000 0.00001 0.00000 0.00001 2.65370 R48 2.04613 -0.00000 0.00000 -0.00000 -0.00000 2.04612 R49 2.65054 0.00000 -0.00000 0.00000 0.00000 2.65054 R50 2.04637 -0.00000 0.00000 -0.00000 -0.00000 2.04636 R51 2.69927 -0.00000 -0.00000 -0.00000 -0.00001 2.69926 A1 1.55844 -0.00000 0.00000 -0.00000 -0.00000 1.55844 A2 1.88991 -0.00000 -0.00000 -0.00001 -0.00001 1.88990 A3 2.10509 0.00000 -0.00000 0.00000 -0.00000 2.10509 A4 1.90538 -0.00000 -0.00000 0.00000 -0.00000 1.90538 A5 2.27271 0.00000 0.00001 -0.00000 0.00000 2.27271 A6 1.96620 -0.00000 -0.00000 -0.00000 -0.00001 1.96619 A7 1.79758 -0.00000 -0.00000 -0.00001 -0.00001 1.79756 A8 1.79837 -0.00001 0.00000 -0.00002 -0.00002 1.79836 A9 1.87097 0.00000 -0.00001 0.00001 0.00000 1.87097 A10 1.90245 0.00000 -0.00000 -0.00000 -0.00001 1.90244 A11 1.92569 -0.00000 0.00001 -0.00001 -0.00000 1.92568 A12 1.92208 0.00000 -0.00001 0.00001 0.00000 1.92209 A13 1.90757 -0.00000 -0.00001 -0.00000 -0.00001 1.90756 A14 1.93408 0.00000 0.00001 -0.00001 0.00001 1.93409 A15 1.94891 0.00000 0.00000 0.00001 0.00001 1.94892 A16 1.98189 0.00000 -0.00001 0.00001 -0.00000 1.98189 A17 1.85368 -0.00000 -0.00001 -0.00002 -0.00002 1.85366 A18 1.92197 -0.00000 -0.00000 -0.00000 -0.00001 1.92197 A19 1.88900 0.00000 0.00001 -0.00000 0.00001 1.88901 A20 1.86280 0.00000 0.00001 0.00001 0.00001 1.86281 A21 1.96122 -0.00000 0.00001 -0.00002 -0.00001 1.96121 A22 1.88669 0.00000 0.00000 0.00000 0.00001 1.88669 A23 1.87206 0.00000 -0.00000 0.00000 0.00000 1.87206 A24 1.89591 -0.00000 -0.00002 -0.00001 -0.00003 1.89589 A25 1.94465 0.00000 0.00001 0.00002 0.00002 1.94468 A26 1.90175 -0.00000 0.00000 0.00000 0.00000 1.90176 A27 2.15193 0.00000 -0.00001 0.00001 -0.00001 2.15192 A28 2.10871 -0.00000 0.00001 -0.00001 -0.00000 2.10871 A29 2.02250 0.00000 0.00001 0.00000 0.00001 2.02251 A30 1.93268 0.00000 -0.00000 0.00001 0.00001 1.93269 A31 1.93272 -0.00000 -0.00000 0.00000 0.00000 1.93272 A32 1.91422 -0.00000 -0.00001 -0.00001 -0.00002 1.91420 A33 1.89966 -0.00000 0.00000 0.00000 0.00001 1.89967 A34 1.89531 0.00000 0.00001 -0.00000 0.00001 1.89531 A35 1.88829 0.00000 0.00000 -0.00000 -0.00000 1.88829 A36 1.97691 0.00000 0.00000 -0.00000 0.00000 1.97692 A37 2.10132 0.00000 0.00002 0.00001 0.00003 2.10135 A38 2.20431 -0.00000 -0.00002 -0.00001 -0.00003 2.20428 A39 2.08494 -0.00000 -0.00000 -0.00000 -0.00001 2.08493 A40 2.03256 0.00000 0.00001 0.00000 0.00001 2.03257 A41 2.16569 -0.00000 -0.00001 -0.00000 -0.00001 2.16568 A42 2.13591 0.00000 -0.00000 0.00000 -0.00000 2.13591 A43 2.06346 0.00000 -0.00001 0.00001 0.00000 2.06346 A44 2.08378 -0.00000 0.00001 -0.00001 -0.00000 2.08378 A45 1.99624 0.00000 0.00000 0.00000 0.00001 1.99624 A46 2.08178 0.00000 0.00000 0.00000 0.00001 2.08178 A47 2.20517 -0.00000 -0.00000 -0.00001 -0.00001 2.20516 A48 2.04310 0.00000 0.00000 0.00001 0.00001 2.04311 A49 2.11322 0.00000 0.00001 0.00001 0.00002 2.11323 A50 2.12687 -0.00000 -0.00001 -0.00001 -0.00002 2.12684 A51 2.06445 0.00000 -0.00000 0.00000 0.00000 2.06445 A52 2.11902 0.00000 0.00001 -0.00000 0.00001 2.11902 A53 2.09972 -0.00000 -0.00000 -0.00000 -0.00001 2.09971 A54 1.92638 0.00000 0.00000 0.00001 0.00001 1.92639 A55 2.14718 -0.00000 0.00000 -0.00001 -0.00001 2.14717 A56 2.20961 -0.00000 -0.00000 0.00000 -0.00000 2.20961 A57 1.92694 0.00000 -0.00000 0.00000 -0.00000 1.92693 A58 2.10229 -0.00000 0.00000 -0.00001 -0.00001 2.10228 A59 2.25396 0.00000 0.00000 0.00001 0.00001 2.25397 A60 2.06583 0.00000 -0.00001 0.00000 -0.00000 2.06583 A61 2.08263 0.00000 0.00000 0.00001 0.00001 2.08264 A62 2.13472 -0.00000 0.00000 -0.00001 -0.00001 2.13471 A63 2.12209 0.00000 -0.00000 0.00000 0.00000 2.12209 A64 2.09329 -0.00000 -0.00000 -0.00000 -0.00001 2.09328 A65 2.06781 0.00000 0.00000 0.00000 0.00000 2.06781 A66 1.99705 0.00001 0.00000 0.00002 0.00002 1.99707 A67 2.12685 -0.00000 -0.00001 -0.00001 -0.00002 2.12683 A68 2.15928 -0.00000 0.00001 -0.00000 0.00000 2.15928 A69 2.11239 -0.00000 -0.00000 -0.00000 -0.00000 2.11238 A70 2.10117 0.00000 0.00000 0.00000 0.00001 2.10118 A71 2.06962 -0.00000 -0.00000 -0.00000 -0.00001 2.06961 A72 2.11157 0.00000 -0.00000 0.00000 -0.00000 2.11157 A73 2.07818 -0.00000 -0.00000 -0.00000 -0.00001 2.07818 A74 2.09344 -0.00000 0.00001 -0.00000 0.00001 2.09344 A75 2.09299 -0.00000 -0.00000 -0.00001 -0.00001 2.09298 A76 2.09747 0.00000 0.00000 0.00000 0.00001 2.09747 A77 2.09273 0.00000 -0.00000 0.00000 0.00000 2.09273 A78 2.09353 -0.00000 -0.00000 -0.00001 -0.00001 2.09353 A79 2.09743 0.00000 -0.00000 0.00000 0.00000 2.09743 A80 2.09222 0.00000 0.00000 0.00000 0.00000 2.09223 A81 2.08809 0.00000 0.00000 0.00001 0.00001 2.08810 A82 2.09662 -0.00000 -0.00001 -0.00001 -0.00001 2.09660 A83 2.09848 -0.00000 0.00000 -0.00000 -0.00000 2.09848 A84 3.14089 -0.00000 0.00000 -0.00000 -0.00000 3.14089 A85 3.14114 0.00000 0.00001 -0.00001 0.00000 3.14114 D1 0.00896 -0.00000 0.00001 -0.00005 -0.00004 0.00893 D2 3.11446 -0.00000 0.00003 -0.00009 -0.00006 3.11440 D3 -0.00575 0.00000 -0.00002 0.00008 0.00006 -0.00568 D4 3.13388 0.00000 0.00002 0.00004 0.00006 3.13394 D5 -2.76960 -0.00000 -0.00003 -0.00007 -0.00009 -2.76969 D6 -0.68950 -0.00000 -0.00004 -0.00005 -0.00009 -0.68960 D7 1.43803 -0.00000 -0.00002 -0.00007 -0.00009 1.43794 D8 3.14082 -0.00000 -0.00003 0.00002 -0.00002 3.14080 D9 -0.00298 0.00000 -0.00000 0.00002 0.00002 -0.00296 D10 -1.00937 0.00000 -0.00006 0.00005 -0.00000 -1.00938 D11 1.08260 -0.00000 -0.00007 0.00004 -0.00004 1.08256 D12 3.13087 -0.00000 -0.00007 0.00004 -0.00003 3.13085 D13 2.13495 0.00000 -0.00010 0.00004 -0.00005 2.13489 D14 -2.05626 -0.00000 -0.00011 0.00003 -0.00009 -2.05635 D15 -0.00799 -0.00000 -0.00011 0.00003 -0.00008 -0.00807 D16 -0.00069 0.00000 -0.00002 0.00006 0.00004 -0.00064 D17 -3.13723 0.00000 0.00002 -0.00002 0.00000 -3.13723 D18 3.13842 0.00000 0.00002 0.00007 0.00009 3.13851 D19 0.00188 0.00000 0.00005 -0.00001 0.00005 0.00192 D20 -0.00955 -0.00000 -0.00001 0.00001 0.00000 -0.00955 D21 -3.11251 0.00000 -0.00002 0.00005 0.00003 -3.11249 D22 0.00508 0.00000 -0.00001 0.00006 0.00005 0.00513 D23 -3.13473 0.00000 -0.00000 0.00000 0.00000 -3.13473 D24 0.00579 -0.00000 0.00002 -0.00010 -0.00008 0.00571 D25 -3.13929 0.00000 -0.00001 0.00003 0.00002 -3.13927 D26 0.00394 -0.00000 0.00003 -0.00012 -0.00009 0.00385 D27 3.14026 -0.00000 -0.00001 -0.00004 -0.00004 3.14021 D28 -0.00622 0.00000 -0.00003 0.00014 0.00011 -0.00611 D29 3.13893 0.00000 -0.00000 0.00001 0.00001 3.13893 D30 -0.91354 0.00000 0.00001 -0.00003 -0.00002 -0.91356 D31 1.27226 -0.00000 0.00000 -0.00002 -0.00002 1.27224 D32 -2.96915 0.00000 0.00000 -0.00002 -0.00002 -2.96917 D33 -2.98095 -0.00000 0.00002 -0.00004 -0.00002 -2.98097 D34 -0.79515 -0.00000 0.00002 -0.00003 -0.00002 -0.79517 D35 1.24662 -0.00000 0.00001 -0.00003 -0.00002 1.24661 D36 1.17368 -0.00000 0.00001 -0.00004 -0.00002 1.17365 D37 -2.92371 -0.00000 0.00001 -0.00003 -0.00002 -2.92374 D38 -0.88194 -0.00000 0.00000 -0.00003 -0.00003 -0.88196 D39 1.14422 -0.00000 0.00003 0.00002 0.00005 1.14426 D40 -0.94239 -0.00000 0.00003 0.00003 0.00006 -0.94233 D41 -3.03747 -0.00000 0.00004 0.00002 0.00006 -3.03741 D42 -3.09099 0.00000 0.00001 0.00004 0.00005 -3.09094 D43 1.10559 0.00000 0.00001 0.00005 0.00006 1.10565 D44 -0.98950 0.00000 0.00002 0.00004 0.00006 -0.98943 D45 -0.97822 -0.00000 0.00001 0.00004 0.00005 -0.97818 D46 -3.06483 0.00000 0.00001 0.00005 0.00006 -3.06477 D47 1.12327 0.00000 0.00002 0.00004 0.00006 1.12333 D48 -3.10039 -0.00000 -0.00001 0.00002 0.00001 -3.10038 D49 0.05219 0.00000 0.00000 0.00002 0.00002 0.05221 D50 1.12967 -0.00000 0.00000 0.00001 0.00001 1.12968 D51 -2.00093 -0.00000 0.00001 0.00001 0.00002 -2.00091 D52 -0.99165 -0.00000 0.00001 -0.00000 0.00000 -0.99165 D53 2.16093 -0.00000 0.00001 0.00000 0.00002 2.16095 D54 1.12867 0.00000 0.00002 -0.00002 -0.00000 1.12867 D55 -0.98031 0.00000 0.00001 -0.00003 -0.00002 -0.98032 D56 -3.06307 0.00000 0.00002 -0.00002 -0.00000 -3.06307 D57 -1.08997 0.00000 0.00003 -0.00003 -0.00001 -1.08997 D58 3.08424 -0.00000 0.00002 -0.00004 -0.00002 3.08422 D59 1.00147 0.00000 0.00003 -0.00004 -0.00001 1.00147 D60 -3.12023 -0.00000 0.00002 -0.00004 -0.00002 -3.12025 D61 1.05397 -0.00000 0.00001 -0.00005 -0.00003 1.05394 D62 -1.02879 -0.00000 0.00002 -0.00004 -0.00002 -1.02881 D63 1.92183 -0.00000 -0.00005 -0.00006 -0.00011 1.92173 D64 -1.26091 -0.00000 -0.00003 -0.00010 -0.00013 -1.26104 D65 -2.16122 0.00000 -0.00005 -0.00005 -0.00010 -2.16131 D66 0.93923 -0.00000 -0.00003 -0.00009 -0.00012 0.93910 D67 -0.11461 0.00000 -0.00004 -0.00005 -0.00008 -0.11470 D68 2.98583 -0.00000 -0.00002 -0.00009 -0.00011 2.98572 D69 0.00796 -0.00000 0.00001 0.00000 0.00001 0.00798 D70 -3.13448 0.00000 0.00001 0.00001 0.00002 -3.13446 D71 3.13907 -0.00000 0.00000 -0.00000 -0.00000 3.13906 D72 -0.00338 -0.00000 0.00000 0.00000 0.00001 -0.00337 D73 3.13449 -0.00000 -0.00001 -0.00000 -0.00001 3.13448 D74 0.00219 -0.00000 -0.00001 -0.00000 -0.00001 0.00218 D75 0.00311 0.00000 -0.00000 0.00000 0.00000 0.00311 D76 -3.12919 0.00000 -0.00000 0.00000 -0.00000 -3.12919 D77 -3.14081 0.00000 -0.00000 0.00000 0.00000 -3.14081 D78 0.00138 0.00000 -0.00000 0.00000 0.00000 0.00138 D79 0.00161 -0.00000 -0.00000 -0.00000 -0.00001 0.00160 D80 -3.13939 -0.00000 -0.00000 -0.00000 -0.00000 -3.13939 D81 -0.00116 -0.00000 -0.00000 -0.00000 -0.00001 -0.00117 D82 -3.14050 0.00000 0.00000 0.00000 0.00000 -3.14049 D83 3.13103 -0.00000 0.00000 -0.00001 -0.00001 3.13103 D84 -0.00830 0.00000 0.00000 0.00000 0.00000 -0.00830 D85 0.00183 -0.00000 0.00002 -0.00010 -0.00008 0.00176 D86 -3.13758 -0.00000 -0.00003 -0.00004 -0.00007 -3.13765 D87 3.14150 -0.00000 0.00001 -0.00004 -0.00002 3.14148 D88 0.00209 -0.00000 -0.00003 0.00001 -0.00002 0.00207 D89 -3.05027 0.00000 -0.00031 0.00002 -0.00029 -3.05055 D90 0.09235 0.00000 -0.00031 0.00001 -0.00030 0.09204 D91 0.09334 -0.00000 -0.00030 -0.00004 -0.00034 0.09300 D92 -3.04723 -0.00000 -0.00030 -0.00006 -0.00036 -3.04759 D93 -3.14146 -0.00000 -0.00000 -0.00001 -0.00001 -3.14147 D94 0.00060 0.00000 0.00000 0.00000 0.00000 0.00060 D95 -0.00047 -0.00000 -0.00001 -0.00001 -0.00001 -0.00048 D96 3.14159 0.00000 -0.00000 -0.00000 -0.00000 3.14159 D97 3.14126 0.00000 0.00001 0.00001 0.00002 3.14128 D98 -0.00080 0.00000 0.00000 0.00000 0.00001 -0.00079 D99 -0.00256 0.00000 0.00000 0.00000 0.00001 -0.00256 D100 3.13856 -0.00000 -0.00000 -0.00000 -0.00000 3.13856 D101 -3.13705 -0.00000 -0.00002 -0.00001 -0.00003 -3.13708 D102 0.01079 -0.00000 -0.00004 -0.00001 -0.00005 0.01074 D103 0.00353 0.00000 -0.00002 0.00001 -0.00001 0.00352 D104 -3.13181 0.00000 -0.00003 0.00000 -0.00003 -3.13184 D105 3.13782 0.00000 0.00001 0.00001 0.00002 3.13784 D106 -0.00266 0.00000 0.00001 0.00001 0.00002 -0.00263 D107 -0.00278 -0.00000 0.00001 -0.00001 0.00000 -0.00278 D108 3.13993 -0.00000 0.00001 -0.00000 0.00001 3.13993 D109 -0.00192 -0.00000 0.00001 -0.00000 0.00001 -0.00191 D110 -3.14035 -0.00000 -0.00000 -0.00000 -0.00000 -3.14035 D111 3.13353 -0.00000 0.00003 0.00000 0.00003 3.13356 D112 -0.00490 0.00000 0.00002 0.00000 0.00002 -0.00488 D113 0.00043 0.00000 -0.00000 0.00000 0.00000 0.00043 D114 -3.14016 0.00000 -0.00000 0.00000 0.00000 -3.14016 D115 3.14090 -0.00000 0.00000 -0.00000 0.00000 3.14090 D116 0.00031 -0.00000 0.00000 -0.00000 -0.00000 0.00031 D117 -0.00050 -0.00000 0.00000 -0.00000 -0.00000 -0.00050 D118 3.14145 0.00000 -0.00000 0.00000 -0.00000 3.14145 D119 3.13793 -0.00000 0.00001 -0.00000 0.00001 3.13794 D120 -0.00329 -0.00000 0.00001 0.00000 0.00001 -0.00329 D121 0.00124 0.00000 -0.00000 0.00000 -0.00000 0.00124 D122 -3.14072 -0.00000 0.00000 -0.00000 -0.00000 -3.14072 D123 -3.14135 0.00000 -0.00000 0.00000 -0.00000 -3.14135 D124 -0.00012 -0.00000 0.00000 -0.00000 -0.00000 -0.00013 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.001628 0.001800 YES RMS Displacement 0.000260 0.001200 YES Predicted change in Energy=-2.587447D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,15) 1.7633 -DE/DX = 0.0 ! ! R2 R(1,22) 1.7222 -DE/DX = 0.0 ! ! R3 R(2,16) 1.3655 -DE/DX = 0.0 ! ! R4 R(3,23) 1.3559 -DE/DX = 0.0 ! ! R5 R(4,10) 1.4181 -DE/DX = 0.0 ! ! R6 R(4,38) 0.9745 -DE/DX = 0.0 ! ! R7 R(5,7) 1.361 -DE/DX = 0.0 ! ! R8 R(5,12) 1.4594 -DE/DX = 0.0 ! ! R9 R(5,21) 1.3459 -DE/DX = 0.0 ! ! R10 R(6,15) 1.2968 -DE/DX = 0.0 ! ! R11 R(6,18) 1.3829 -DE/DX = 0.0 ! ! R12 R(7,25) 1.324 -DE/DX = 0.0 ! ! R13 R(8,21) 1.3256 -DE/DX = 0.0 ! ! R14 R(8,25) 1.3579 -DE/DX = 0.0 ! ! R15 R(9,31) 1.1568 -DE/DX = 0.0 ! ! R16 R(10,11) 1.5727 -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) 1.5122 -DE/DX = 0.0 ! ! R21 R(11,32) 1.0914 -DE/DX = 0.0 ! ! R22 R(12,33) 1.0903 -DE/DX = 0.0 ! ! R23 R(12,34) 1.0877 -DE/DX = 0.0 ! ! R24 R(13,16) 1.3955 -DE/DX = 0.0 ! ! R25 R(13,17) 1.3991 -DE/DX = 0.0 ! ! R26 R(14,35) 1.0891 -DE/DX = 0.0 ! ! R27 R(14,36) 1.0914 -DE/DX = 0.0 ! ! R28 R(14,37) 1.092 -DE/DX = 0.0 ! ! R29 R(16,19) 1.385 -DE/DX = 0.0 ! ! R30 R(17,20) 1.3929 -DE/DX = 0.0 ! ! R31 R(17,39) 1.0813 -DE/DX = 0.0 ! ! R32 R(18,22) 1.3728 -DE/DX = 0.0 ! ! R33 R(18,24) 1.4741 -DE/DX = 0.0 ! ! R34 R(19,23) 1.3848 -DE/DX = 0.0 ! ! R35 R(19,40) 1.0817 -DE/DX = 0.0 ! ! R36 R(20,23) 1.3839 -DE/DX = 0.0 ! ! R37 R(20,41) 1.0822 -DE/DX = 0.0 ! ! R38 R(21,42) 1.079 -DE/DX = 0.0 ! ! R39 R(22,43) 1.0781 -DE/DX = 0.0 ! ! R40 R(24,26) 1.4054 -DE/DX = 0.0 ! ! R41 R(24,27) 1.4045 -DE/DX = 0.0 ! ! R42 R(25,44) 1.0792 -DE/DX = 0.0 ! ! R43 R(26,28) 1.3857 -DE/DX = 0.0 ! ! R44 R(26,45) 1.0827 -DE/DX = 0.0 ! ! R45 R(27,29) 1.3873 -DE/DX = 0.0 ! ! R46 R(27,46) 1.0815 -DE/DX = 0.0 ! ! R47 R(28,30) 1.4043 -DE/DX = 0.0 ! ! R48 R(28,47) 1.0828 -DE/DX = 0.0 ! ! R49 R(29,30) 1.4026 -DE/DX = 0.0 ! ! R50 R(29,48) 1.0829 -DE/DX = 0.0 ! ! R51 R(30,31) 1.4284 -DE/DX = 0.0 ! ! A1 A(15,1,22) 89.2923 -DE/DX = 0.0 ! ! A2 A(10,4,38) 108.284 -DE/DX = 0.0 ! ! A3 A(7,5,12) 120.6128 -DE/DX = 0.0 ! ! A4 A(7,5,21) 109.1704 -DE/DX = 0.0 ! ! A5 A(12,5,21) 130.2166 -DE/DX = 0.0 ! ! A6 A(15,6,18) 112.655 -DE/DX = 0.0 ! ! A7 A(5,7,25) 102.9935 -DE/DX = 0.0 ! ! A8 A(21,8,25) 103.0393 -DE/DX = 0.0 ! ! A9 A(4,10,11) 107.1987 -DE/DX = 0.0 ! ! A10 A(4,10,12) 109.0023 -DE/DX = 0.0 ! ! A11 A(4,10,13) 110.3336 -DE/DX = 0.0 ! ! A12 A(11,10,12) 110.1271 -DE/DX = 0.0 ! ! A13 A(11,10,13) 109.2954 -DE/DX = 0.0 ! ! A14 A(12,10,13) 110.8146 -DE/DX = 0.0 ! ! A15 A(10,11,14) 111.6644 -DE/DX = 0.0 ! ! A16 A(10,11,15) 113.5542 -DE/DX = 0.0 ! ! A17 A(10,11,32) 106.2083 -DE/DX = 0.0 ! ! A18 A(14,11,15) 110.121 -DE/DX = 0.0 ! ! A19 A(14,11,32) 108.2319 -DE/DX = 0.0 ! ! A20 A(15,11,32) 106.7307 -DE/DX = 0.0 ! ! A21 A(5,12,10) 112.3699 -DE/DX = 0.0 ! ! A22 A(5,12,33) 108.0992 -DE/DX = 0.0 ! ! A23 A(5,12,34) 107.261 -DE/DX = 0.0 ! ! A24 A(10,12,33) 108.6278 -DE/DX = 0.0 ! ! A25 A(10,12,34) 111.4205 -DE/DX = 0.0 ! ! A26 A(33,12,34) 108.9625 -DE/DX = 0.0 ! ! A27 A(10,13,16) 123.2962 -DE/DX = 0.0 ! ! A28 A(10,13,17) 120.8203 -DE/DX = 0.0 ! ! A29 A(16,13,17) 115.8807 -DE/DX = 0.0 ! ! A30 A(11,14,35) 110.7346 -DE/DX = 0.0 ! ! A31 A(11,14,36) 110.7365 -DE/DX = 0.0 ! ! A32 A(11,14,37) 109.6767 -DE/DX = 0.0 ! ! A33 A(35,14,36) 108.8425 -DE/DX = 0.0 ! ! A34 A(35,14,37) 108.5932 -DE/DX = 0.0 ! ! A35 A(36,14,37) 108.1909 -DE/DX = 0.0 ! ! A36 A(1,15,6) 113.2687 -DE/DX = 0.0 ! ! A37 A(1,15,11) 120.3969 -DE/DX = 0.0 ! ! A38 A(6,15,11) 126.2977 -DE/DX = 0.0 ! ! A39 A(2,16,13) 119.4582 -DE/DX = 0.0 ! ! A40 A(2,16,19) 116.4571 -DE/DX = 0.0 ! ! A41 A(13,16,19) 124.0847 -DE/DX = 0.0 ! ! A42 A(13,17,20) 122.3789 -DE/DX = 0.0 ! ! A43 A(13,17,39) 118.2273 -DE/DX = 0.0 ! ! A44 A(20,17,39) 119.3917 -DE/DX = 0.0 ! ! A45 A(6,18,22) 114.3759 -DE/DX = 0.0 ! ! A46 A(6,18,24) 119.2769 -DE/DX = 0.0 ! ! A47 A(22,18,24) 126.347 -DE/DX = 0.0 ! ! A48 A(16,19,23) 117.0611 -DE/DX = 0.0 ! ! A49 A(16,19,40) 121.0784 -DE/DX = 0.0 ! ! A50 A(23,19,40) 121.8605 -DE/DX = 0.0 ! ! A51 A(17,20,23) 118.2841 -DE/DX = 0.0 ! ! A52 A(17,20,41) 121.4108 -DE/DX = 0.0 ! ! A53 A(23,20,41) 120.305 -DE/DX = 0.0 ! ! A54 A(5,21,8) 110.3732 -DE/DX = 0.0 ! ! A55 A(5,21,42) 123.0246 -DE/DX = 0.0 ! ! A56 A(8,21,42) 126.6015 -DE/DX = 0.0 ! ! A57 A(1,22,18) 110.4053 -DE/DX = 0.0 ! ! A58 A(1,22,43) 120.4525 -DE/DX = 0.0 ! ! A59 A(18,22,43) 129.1422 -DE/DX = 0.0 ! ! A60 A(3,23,19) 118.3636 -DE/DX = 0.0 ! ! A61 A(3,23,20) 119.3262 -DE/DX = 0.0 ! ! A62 A(19,23,20) 122.3102 -DE/DX = 0.0 ! ! A63 A(18,24,26) 121.5868 -DE/DX = 0.0 ! ! A64 A(18,24,27) 119.9365 -DE/DX = 0.0 ! ! A65 A(26,24,27) 118.4766 -DE/DX = 0.0 ! ! A66 A(7,25,8) 114.4225 -DE/DX = 0.0 ! ! A67 A(7,25,44) 121.8594 -DE/DX = 0.0 ! ! A68 A(8,25,44) 123.7178 -DE/DX = 0.0 ! ! A69 A(24,26,28) 121.0308 -DE/DX = 0.0 ! ! A70 A(24,26,45) 120.3881 -DE/DX = 0.0 ! ! A71 A(28,26,45) 118.5802 -DE/DX = 0.0 ! ! A72 A(24,27,29) 120.9838 -DE/DX = 0.0 ! ! A73 A(24,27,46) 119.0711 -DE/DX = 0.0 ! ! A74 A(29,27,46) 119.9451 -DE/DX = 0.0 ! ! A75 A(26,28,30) 119.9194 -DE/DX = 0.0 ! ! A76 A(26,28,47) 120.176 -DE/DX = 0.0 ! ! A77 A(30,28,47) 119.9044 -DE/DX = 0.0 ! ! A78 A(27,29,30) 119.9506 -DE/DX = 0.0 ! ! A79 A(27,29,48) 120.1738 -DE/DX = 0.0 ! ! A80 A(30,29,48) 119.8756 -DE/DX = 0.0 ! ! A81 A(28,30,29) 119.6385 -DE/DX = 0.0 ! ! A82 A(28,30,31) 120.1272 -DE/DX = 0.0 ! ! A83 A(29,30,31) 120.2343 -DE/DX = 0.0 ! ! A84 L(9,31,30,47,-1) 179.9598 -DE/DX = 0.0 ! ! A85 L(9,31,30,47,-2) 179.9739 -DE/DX = 0.0 ! ! D1 D(22,1,15,6) 0.5136 -DE/DX = 0.0 ! ! D2 D(22,1,15,11) 178.4453 -DE/DX = 0.0 ! ! D3 D(15,1,22,18) -0.3292 -DE/DX = 0.0 ! ! D4 D(15,1,22,43) 179.5583 -DE/DX = 0.0 ! ! D5 D(38,4,10,11) -158.6864 -DE/DX = 0.0 ! ! D6 D(38,4,10,12) -39.5057 -DE/DX = 0.0 ! ! D7 D(38,4,10,13) 82.393 -DE/DX = 0.0 ! ! D8 D(12,5,7,25) 179.9556 -DE/DX = 0.0 ! ! D9 D(21,5,7,25) -0.1707 -DE/DX = 0.0 ! ! D10 D(7,5,12,10) -57.8329 -DE/DX = 0.0 ! ! D11 D(7,5,12,33) 62.0285 -DE/DX = 0.0 ! ! D12 D(7,5,12,34) 179.3859 -DE/DX = 0.0 ! ! D13 D(21,5,12,10) 122.3234 -DE/DX = 0.0 ! ! D14 D(21,5,12,33) -117.8152 -DE/DX = 0.0 ! ! D15 D(21,5,12,34) -0.4578 -DE/DX = 0.0 ! ! D16 D(7,5,21,8) -0.0394 -DE/DX = 0.0 ! ! D17 D(7,5,21,42) -179.75 -DE/DX = 0.0 ! ! D18 D(12,5,21,8) 179.8182 -DE/DX = 0.0 ! ! D19 D(12,5,21,42) 0.1076 -DE/DX = 0.0 ! ! D20 D(18,6,15,1) -0.5474 -DE/DX = 0.0 ! ! D21 D(18,6,15,11) -178.3338 -DE/DX = 0.0 ! ! D22 D(15,6,18,22) 0.2911 -DE/DX = 0.0 ! ! D23 D(15,6,18,24) -179.6069 -DE/DX = 0.0 ! ! D24 D(5,7,25,8) 0.3317 -DE/DX = 0.0 ! ! D25 D(5,7,25,44) -179.8679 -DE/DX = 0.0 ! ! D26 D(25,8,21,5) 0.2257 -DE/DX = 0.0 ! ! D27 D(25,8,21,42) 179.9235 -DE/DX = 0.0 ! ! D28 D(21,8,25,7) -0.3565 -DE/DX = 0.0 ! ! D29 D(21,8,25,44) 179.8473 -DE/DX = 0.0 ! ! D30 D(4,10,11,14) -52.3418 -DE/DX = 0.0 ! ! D31 D(4,10,11,15) 72.8953 -DE/DX = 0.0 ! ! D32 D(4,10,11,32) -170.1197 -DE/DX = 0.0 ! ! D33 D(12,10,11,14) -170.7958 -DE/DX = 0.0 ! ! D34 D(12,10,11,15) -45.5588 -DE/DX = 0.0 ! ! D35 D(12,10,11,32) 71.4262 -DE/DX = 0.0 ! ! D36 D(13,10,11,14) 67.2466 -DE/DX = 0.0 ! ! D37 D(13,10,11,15) -167.5163 -DE/DX = 0.0 ! ! D38 D(13,10,11,32) -50.5313 -DE/DX = 0.0 ! ! D39 D(4,10,12,5) 65.5589 -DE/DX = 0.0 ! ! D40 D(4,10,12,33) -53.9949 -DE/DX = 0.0 ! ! D41 D(4,10,12,34) -174.0343 -DE/DX = 0.0 ! ! D42 D(11,10,12,5) -177.1007 -DE/DX = 0.0 ! ! D43 D(11,10,12,33) 63.3454 -DE/DX = 0.0 ! ! D44 D(11,10,12,34) -56.6939 -DE/DX = 0.0 ! ! D45 D(13,10,12,5) -56.0481 -DE/DX = 0.0 ! ! D46 D(13,10,12,33) -175.6019 -DE/DX = 0.0 ! ! D47 D(13,10,12,34) 64.3587 -DE/DX = 0.0 ! ! D48 D(4,10,13,16) -177.6393 -DE/DX = 0.0 ! ! D49 D(4,10,13,17) 2.9904 -DE/DX = 0.0 ! ! D50 D(11,10,13,16) 64.7252 -DE/DX = 0.0 ! ! D51 D(11,10,13,17) -114.6451 -DE/DX = 0.0 ! ! D52 D(12,10,13,16) -56.8176 -DE/DX = 0.0 ! ! D53 D(12,10,13,17) 123.8121 -DE/DX = 0.0 ! ! D54 D(10,11,14,35) 64.6682 -DE/DX = 0.0 ! ! D55 D(10,11,14,36) -56.1674 -DE/DX = 0.0 ! ! D56 D(10,11,14,37) -175.501 -DE/DX = 0.0 ! ! D57 D(15,11,14,35) -62.4505 -DE/DX = 0.0 ! ! D58 D(15,11,14,36) 176.7138 -DE/DX = 0.0 ! ! D59 D(15,11,14,37) 57.3803 -DE/DX = 0.0 ! ! D60 D(32,11,14,35) -178.7761 -DE/DX = 0.0 ! ! D61 D(32,11,14,36) 60.3882 -DE/DX = 0.0 ! ! D62 D(32,11,14,37) -58.9453 -DE/DX = 0.0 ! ! D63 D(10,11,15,1) 110.1128 -DE/DX = 0.0 ! ! D64 D(10,11,15,6) -72.2448 -DE/DX = 0.0 ! ! D65 D(14,11,15,1) -123.8286 -DE/DX = 0.0 ! ! D66 D(14,11,15,6) 53.8137 -DE/DX = 0.0 ! ! D67 D(32,11,15,1) -6.5668 -DE/DX = 0.0 ! ! D68 D(32,11,15,6) 171.0755 -DE/DX = 0.0 ! ! D69 D(10,13,16,2) 0.4563 -DE/DX = 0.0 ! ! D70 D(10,13,16,19) -179.5925 -DE/DX = 0.0 ! ! D71 D(17,13,16,2) 179.8553 -DE/DX = 0.0 ! ! D72 D(17,13,16,19) -0.1935 -DE/DX = 0.0 ! ! D73 D(10,13,17,20) 179.593 -DE/DX = 0.0 ! ! D74 D(10,13,17,39) 0.1254 -DE/DX = 0.0 ! ! D75 D(16,13,17,20) 0.178 -DE/DX = 0.0 ! ! D76 D(16,13,17,39) -179.2896 -DE/DX = 0.0 ! ! D77 D(2,16,19,23) -179.9552 -DE/DX = 0.0 ! ! D78 D(2,16,19,40) 0.0789 -DE/DX = 0.0 ! ! D79 D(13,16,19,23) 0.0922 -DE/DX = 0.0 ! ! D80 D(13,16,19,40) -179.8737 -DE/DX = 0.0 ! ! D81 D(13,17,20,23) -0.0666 -DE/DX = 0.0 ! ! D82 D(13,17,20,41) -179.9372 -DE/DX = 0.0 ! ! D83 D(39,17,20,23) 179.395 -DE/DX = 0.0 ! ! D84 D(39,17,20,41) -0.4756 -DE/DX = 0.0 ! ! D85 D(6,18,22,1) 0.1051 -DE/DX = 0.0 ! ! D86 D(6,18,22,43) -179.7699 -DE/DX = 0.0 ! ! D87 D(24,18,22,1) 179.9946 -DE/DX = 0.0 ! ! D88 D(24,18,22,43) 0.1197 -DE/DX = 0.0 ! ! D89 D(6,18,24,26) -174.7674 -DE/DX = 0.0 ! ! D90 D(6,18,24,27) 5.291 -DE/DX = 0.0 ! ! D91 D(22,18,24,26) 5.3479 -DE/DX = 0.0 ! ! D92 D(22,18,24,27) -174.5937 -DE/DX = 0.0 ! ! D93 D(16,19,23,3) -179.9923 -DE/DX = 0.0 ! ! D94 D(16,19,23,20) 0.0341 -DE/DX = 0.0 ! ! D95 D(40,19,23,3) -0.0267 -DE/DX = 0.0 ! ! D96 D(40,19,23,20) 179.9997 -DE/DX = 0.0 ! ! D97 D(17,20,23,3) 179.981 -DE/DX = 0.0 ! ! D98 D(17,20,23,19) -0.0456 -DE/DX = 0.0 ! ! D99 D(41,20,23,3) -0.1469 -DE/DX = 0.0 ! ! D100 D(41,20,23,19) 179.8264 -DE/DX = 0.0 ! ! D101 D(18,24,26,28) -179.7399 -DE/DX = 0.0 ! ! D102 D(18,24,26,45) 0.6181 -DE/DX = 0.0 ! ! D103 D(27,24,26,28) 0.2024 -DE/DX = 0.0 ! ! D104 D(27,24,26,45) -179.4395 -DE/DX = 0.0 ! ! D105 D(18,24,27,29) 179.784 -DE/DX = 0.0 ! ! D106 D(18,24,27,46) -0.1522 -DE/DX = 0.0 ! ! D107 D(26,24,27,29) -0.1594 -DE/DX = 0.0 ! ! D108 D(26,24,27,46) 179.9045 -DE/DX = 0.0 ! ! D109 D(24,26,28,30) -0.1101 -DE/DX = 0.0 ! ! D110 D(24,26,28,47) -179.9288 -DE/DX = 0.0 ! ! D111 D(45,26,28,30) 179.5382 -DE/DX = 0.0 ! ! D112 D(45,26,28,47) -0.2806 -DE/DX = 0.0 ! ! D113 D(24,27,29,30) 0.0247 -DE/DX = 0.0 ! ! D114 D(24,27,29,48) -179.9178 -DE/DX = 0.0 ! ! D115 D(46,27,29,30) 179.9603 -DE/DX = 0.0 ! ! D116 D(46,27,29,48) 0.0179 -DE/DX = 0.0 ! ! D117 D(26,28,30,29) -0.0289 -DE/DX = 0.0 ! ! D118 D(26,28,30,31) 179.992 -DE/DX = 0.0 ! ! D119 D(47,28,30,29) 179.7904 -DE/DX = 0.0 ! ! D120 D(47,28,30,31) -0.1887 -DE/DX = 0.0 ! ! D121 D(27,29,30,28) 0.0712 -DE/DX = 0.0 ! ! D122 D(27,29,30,31) -179.9497 -DE/DX = 0.0 ! ! D123 D(48,29,30,28) -179.9862 -DE/DX = 0.0 ! ! D124 D(48,29,30,31) -0.0071 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745807 -1.709804 2.554282 2 9 0 -3.576913 -1.130759 1.756843 3 9 0 -7.063175 -1.201602 -1.382535 4 8 0 -0.921424 0.292718 -1.312768 5 7 0 -2.134852 2.080893 0.702671 6 7 0 1.560095 -1.014467 0.219545 7 7 0 -1.823236 2.805844 -0.406219 8 7 0 -3.447850 3.836513 0.769314 9 7 0 8.709096 0.925287 -1.611650 10 6 0 -1.587376 -0.203965 -0.163523 11 6 0 -0.888595 -1.556645 0.230599 12 6 0 -1.444164 0.827652 0.989606 13 6 0 -3.074870 -0.471171 -0.478992 14 6 0 -0.808580 -2.523943 -0.963877 15 6 0 0.481399 -1.372836 0.843805 16 6 0 -3.991396 -0.919407 0.473103 17 6 0 -3.578852 -0.282610 -1.770520 18 6 0 2.665591 -0.969415 1.049135 19 6 0 -5.326826 -1.171983 0.206342 20 6 0 -4.912689 -0.521674 -2.093026 21 6 0 -3.105367 2.714614 1.386677 22 6 0 2.409936 -1.314465 2.352993 23 6 0 -5.760467 -0.962655 -1.092069 24 6 0 3.970083 -0.569931 0.490791 25 6 0 -2.639979 3.844546 -0.322046 26 6 0 5.144516 -0.611396 1.261542 27 6 0 4.058394 -0.133864 -0.841336 28 6 0 6.363913 -0.228129 0.726548 29 6 0 5.274027 0.251372 -1.387593 30 6 0 6.438049 0.207844 -0.606274 31 6 0 7.692708 0.604122 -1.162235 32 1 0 -1.517482 -2.012286 0.997425 33 1 0 -0.385744 1.048616 1.129757 34 1 0 -1.850891 0.440972 1.921325 35 1 0 -0.170639 -2.117261 -1.747307 36 1 0 -1.801123 -2.709221 -1.378257 37 1 0 -0.392170 -3.478826 -0.636472 38 1 0 -1.089585 1.250672 -1.373442 39 1 0 -2.898508 0.052931 -2.541042 40 1 0 -5.995922 -1.516861 0.983198 41 1 0 -5.285683 -0.371524 -3.097804 42 1 0 -3.519160 2.335226 2.308077 43 1 0 3.086946 -1.357178 3.190964 44 1 0 -2.646975 4.625555 -1.066862 45 1 0 5.113542 -0.951082 2.289097 46 1 0 3.160798 -0.099655 -1.443677 47 1 0 7.260372 -0.266665 1.332561 48 1 0 5.326820 0.586720 -2.415894 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433633 0.000000 3 F 8.759965 4.691986 0.000000 4 O 4.663028 4.301212 6.321310 0.000000 5 N 5.108428 3.674987 6.277836 2.954991 0.000000 6 N 2.568571 5.363363 8.772825 3.196037 4.844305 7 N 5.979601 4.821936 6.668566 2.819734 1.360991 8 N 7.178753 5.066129 6.563812 4.824560 2.193310 9 N 9.365505 12.904267 15.916679 9.655899 11.148216 10 C 3.885583 2.916335 5.697862 1.418080 2.504116 11 C 2.845036 3.120553 6.391689 2.408984 3.873976 12 C 3.699035 2.995437 6.427924 2.420814 1.459450 13 C 5.033143 2.384547 4.154094 2.432290 2.965298 14 C 3.931461 4.123949 6.406545 2.840429 5.073549 15 C 1.763290 4.166790 7.868069 3.064765 4.335081 16 C 5.234226 1.365450 3.599841 3.752773 3.535711 17 C 6.280403 3.627899 3.624304 2.757256 3.713214 18 C 2.549356 6.284564 10.030743 4.476410 5.698128 19 C 6.532912 2.338365 2.353787 4.884732 4.584348 20 C 7.418065 4.120288 2.364675 4.147557 4.722886 21 C 5.980829 3.891821 6.218482 4.233461 1.345870 22 C 1.722247 6.019261 10.183650 5.207571 5.908224 23 C 7.495712 3.593392 1.355918 5.004098 5.062544 24 C 3.994153 7.672976 11.208975 5.284300 6.658978 25 C 7.112497 5.472960 6.793593 4.068224 2.101350 26 C 4.714480 8.750908 12.504687 6.651325 7.781385 27 C 4.998704 8.126638 11.185805 5.020239 6.756138 28 C 6.090903 10.034754 13.626539 7.583286 8.806881 29 C 6.315803 9.494046 12.422468 6.196041 7.912511 30 C 6.787350 10.376688 13.596771 7.393794 8.872220 31 C 8.211346 11.770098 14.867590 8.621073 10.111363 32 H 2.763652 2.365388 6.089017 3.317426 4.149956 33 H 3.304324 3.914904 7.480854 2.612329 2.075422 34 H 3.430643 2.340202 6.386034 3.368270 2.062787 35 H 4.416963 4.985475 6.962653 2.561347 5.242616 36 H 4.790673 3.933678 5.473766 3.128865 5.233243 37 H 3.821693 4.624280 7.088347 3.868078 5.978354 38 H 5.249771 4.653677 6.457360 0.974493 2.468217 39 H 6.507733 4.509233 4.501160 2.339875 3.900959 40 H 6.925058 2.568892 2.614404 5.856327 5.284921 41 H 8.373525 5.202300 2.605888 4.761756 5.512322 42 H 5.883267 3.510021 6.220113 4.902101 2.135023 43 H 2.451662 6.820190 11.134004 6.250823 6.728975 44 H 8.047386 6.478677 7.318349 4.670275 3.141468 45 H 4.441070 8.708593 12.720695 7.137317 8.015537 46 H 4.940490 7.530156 10.283367 4.103124 6.116004 47 H 6.783422 10.879955 14.608554 8.616987 9.704536 48 H 7.138793 9.981881 12.560967 6.351683 8.224023 6 7 8 9 10 6 N 0.000000 7 N 5.141331 0.000000 8 N 6.993838 2.254668 0.000000 9 N 7.630474 10.766596 12.725391 0.000000 10 C 3.272649 3.028776 4.544999 10.458950 0.000000 11 C 2.508020 4.506707 5.993843 10.083132 1.572696 12 C 3.607211 2.450565 3.621675 10.481639 1.553850 13 C 4.718689 3.508662 4.500391 11.920355 1.543877 14 C 3.047889 5.454094 7.101064 10.144109 2.574760 15 C 1.296809 4.933079 6.525478 8.888511 2.580853 16 C 5.558091 4.399047 4.796035 13.001984 2.587751 17 C 5.559204 3.805529 4.840981 12.348195 2.560195 18 C 1.382885 6.043195 7.781350 6.869762 4.488228 19 C 6.888735 5.336055 5.378896 14.307716 3.880379 20 C 6.891136 4.843801 5.415952 13.706876 3.857670 21 C 6.085621 2.206050 1.325552 12.319627 3.636691 22 C 2.315994 6.519965 7.959540 7.772664 4.852274 23 C 7.437314 5.493064 5.643133 14.601457 4.341945 24 C 2.465609 6.764838 8.632500 5.395756 5.607799 25 C 6.445459 1.324030 1.357861 11.789260 4.186113 26 C 3.754503 7.937792 9.687876 4.829375 6.893126 27 C 2.853493 6.589748 8.643019 4.831585 5.686745 28 C 4.894083 8.804406 10.620445 3.506768 8.000989 29 C 4.240109 7.606548 9.673501 3.507715 6.984593 30 C 5.096122 8.662475 10.620287 2.585180 8.048172 31 C 6.491385 9.796547 11.759731 1.156791 9.368586 32 H 3.327495 5.027731 6.163343 10.955341 2.150048 33 H 2.978436 2.741069 4.156776 9.499823 2.164591 34 H 4.080341 3.318260 3.925189 11.145843 2.198175 35 H 2.842553 5.363447 7.247132 9.387503 2.859408 36 H 4.089371 5.600115 7.083107 11.123346 2.792414 37 H 3.258400 6.449654 8.051559 10.157767 3.518083 38 H 3.832658 1.972897 4.103583 9.806976 1.956443 39 H 5.351572 3.645848 5.057245 11.677382 2.727207 40 H 7.611108 6.166649 5.932708 15.130594 4.740668 41 H 7.634321 5.415610 6.003316 14.133089 4.723933 42 H 6.432825 3.234971 2.150985 12.918298 4.035850 43 H 3.358282 7.374305 8.691512 7.738431 5.867860 44 H 7.152910 2.103887 2.153029 11.956133 5.026234 45 H 4.112670 8.336554 9.926140 5.627130 7.174667 46 H 2.483030 5.861641 8.004060 5.644673 4.918824 47 H 5.855866 9.745543 11.481261 3.491122 8.973564 48 H 4.868014 7.751556 9.884409 3.493025 7.314675 11 12 13 14 15 11 C 0.000000 12 C 2.563128 0.000000 13 C 2.541962 2.550083 0.000000 14 C 1.539104 3.931063 3.095975 0.000000 15 C 1.512181 2.927661 3.899979 2.501361 0.000000 16 C 3.176830 3.131673 1.395500 3.843146 4.510977 17 C 3.586799 3.661676 1.399142 3.653581 4.950649 18 C 3.694196 4.485876 5.961234 4.305652 2.230606 19 C 4.454935 4.437015 2.456039 4.859194 5.846553 20 C 4.760643 4.832594 2.446474 4.704016 6.200454 21 C 4.949167 2.545169 3.692001 6.184078 5.465057 22 C 3.929823 4.615363 6.230118 4.777374 2.449553 23 C 5.083051 5.115568 2.798187 5.193769 6.548034 24 C 4.964681 5.613923 7.112073 5.363752 3.597247 25 C 5.704878 3.500294 4.340411 6.657599 6.190580 26 C 6.193123 6.749483 8.402822 6.636993 4.743306 27 C 5.257951 5.878351 7.150421 5.423553 4.143626 28 C 7.389845 7.883524 9.518562 7.718352 5.994003 29 C 6.623095 7.149634 8.429217 6.699254 5.530503 30 C 7.582447 8.065996 9.537971 7.752688 6.331110 31 C 8.958106 9.389506 10.842684 9.060686 7.741804 32 H 1.091388 2.840894 2.642025 2.147334 2.104286 33 H 2.801558 1.090285 3.482703 4.162363 2.587882 34 H 2.788376 1.087680 2.844582 4.266325 3.144921 35 H 2.177582 4.217235 3.571105 1.089091 2.773659 36 H 2.179348 4.271261 2.727632 1.091413 3.454475 37 H 2.166339 4.721925 4.033319 1.091967 2.718370 38 H 3.239503 2.426658 2.775993 3.807155 3.777164 39 H 3.783184 3.896253 2.134909 3.673626 4.991370 40 H 5.162632 5.120086 3.429871 5.631504 6.480421 41 H 5.640670 5.736044 3.428673 5.406570 7.056779 42 H 5.136385 2.883878 3.980077 6.454801 5.647857 43 H 4.960693 5.490940 7.226449 5.813705 3.506890 44 H 6.557050 4.483289 5.148329 7.382792 7.029798 45 H 6.374149 6.917809 8.656947 6.937382 4.870677 46 H 4.617749 5.290221 6.320774 4.675825 3.746030 47 H 8.323703 8.779755 10.494797 8.687745 6.885998 48 H 7.087266 7.582988 8.686721 7.030484 6.159838 16 17 18 19 20 16 C 0.000000 17 C 2.368448 0.000000 18 C 6.682049 6.885871 0.000000 19 C 1.385038 2.784669 8.039283 0.000000 20 C 2.755356 1.392940 8.216080 2.425181 0.000000 21 C 3.850424 4.378976 6.854923 4.629655 5.084122 22 C 6.683345 7.343954 1.372758 8.030311 8.603280 23 C 2.362466 2.383736 8.693863 1.384822 1.383873 24 C 7.969165 7.885588 1.474122 9.320724 9.251058 25 C 5.015360 4.473586 7.294068 5.715234 5.231200 26 C 9.175042 9.241139 2.513636 10.539294 10.602290 27 C 8.194140 7.695000 2.492374 9.500404 9.066281 28 C 10.381451 10.251678 3.785651 11.740310 11.627464 29 C 9.522655 8.877231 3.772519 10.814095 10.240333 30 C 10.545571 10.096253 4.284596 11.873355 11.470915 31 C 11.895955 11.322737 5.712975 13.211201 12.689753 32 H 2.754913 3.860381 4.311421 3.980330 4.827032 33 H 4.159932 4.514389 3.659179 5.495275 5.774545 34 H 2.920571 4.139944 4.811291 4.198203 5.139679 35 H 4.578565 3.870710 4.145099 5.594333 5.015222 36 H 3.380571 3.033584 5.373146 4.159884 3.870154 37 H 4.553703 4.653687 4.299804 5.512050 5.594764 38 H 4.066876 2.950437 4.989891 5.130223 4.274943 39 H 3.350361 1.081277 6.700281 3.865910 2.141919 40 H 2.152968 3.866337 8.679047 1.081728 3.409830 41 H 3.837542 2.163991 8.987621 3.399971 1.082242 42 H 3.766002 4.846811 7.124376 4.470511 5.428951 43 H 7.594823 8.378776 2.217055 8.929380 9.623553 44 H 5.909785 5.045157 8.000280 6.512610 5.716681 45 H 9.284327 9.616916 2.744141 10.648379 10.950466 46 H 7.449826 6.750050 2.686229 8.712761 8.110545 47 H 11.303407 11.274668 4.656845 12.669867 12.648442 48 H 9.871366 8.971245 4.637901 11.111676 10.304384 21 22 23 24 25 21 C 0.000000 22 C 6.898247 0.000000 23 C 5.168756 8.873990 0.000000 24 C 7.851932 2.540902 9.866269 0.000000 25 C 2.100730 7.698887 5.782694 7.990071 0.000000 26 C 8.895987 3.027127 11.161609 1.405372 9.108322 27 C 8.024795 3.783513 9.856966 1.404463 7.808047 28 C 9.937946 4.411280 12.281998 2.429575 9.937621 29 C 9.163972 4.964559 11.105010 2.429637 8.756585 30 C 10.066407 5.224977 12.264170 2.810578 9.783506 31 C 11.293784 6.629139 13.544284 4.238966 10.861431 32 H 5.001647 4.212971 4.844649 5.696528 6.107657 33 H 3.199674 3.859570 6.153809 4.690543 3.873827 34 H 2.651227 4.628449 5.131811 6.078823 4.152070 35 H 6.463861 4.910836 5.745313 4.954684 6.608491 36 H 6.226066 5.796601 4.336911 6.432474 6.691123 37 H 7.057851 4.633913 5.946200 5.362988 7.667025 38 H 3.718166 5.719518 5.176401 5.691239 3.199584 39 H 4.749139 7.348532 3.364780 7.533758 4.400810 40 H 5.140377 8.519140 2.160860 10.022993 6.458381 41 H 5.864178 9.477492 2.144254 9.929077 5.699107 42 H 1.078952 6.962503 5.240273 8.235971 3.157301 43 H 7.627561 1.078130 9.837517 2.947986 8.496872 44 H 3.143513 8.517722 6.397074 8.555981 1.079247 45 H 9.044455 2.728666 11.387559 2.164874 9.483312 46 H 7.429390 4.056385 8.969802 2.149016 7.103787 47 H 10.786079 5.066152 13.262936 3.409773 10.846969 48 H 9.491536 5.904660 11.273021 3.409897 8.858189 26 27 28 29 30 26 C 0.000000 27 C 2.414497 0.000000 28 C 1.385656 2.789725 0.000000 29 C 2.789096 1.387288 2.426389 0.000000 30 C 2.415186 2.415529 1.404273 1.402605 0.000000 31 C 3.720949 3.722344 2.454758 2.454636 1.428390 32 H 6.812816 6.164406 8.085356 7.545664 8.413757 33 H 5.775533 5.003381 6.881172 6.245450 7.091181 34 H 7.104824 6.548464 8.328157 7.858075 8.668890 35 H 6.290602 4.758084 7.238036 5.948463 7.098087 36 H 7.720837 6.422981 8.789417 7.669612 8.774349 37 H 6.517630 5.571199 7.620336 6.825272 7.761723 38 H 7.019577 5.357402 7.883619 6.441611 7.638149 39 H 8.921391 7.163963 9.825914 8.255916 9.536175 40 H 11.180639 10.311686 12.429490 11.651568 12.653247 41 H 11.307099 9.615606 12.262109 10.715423 11.999553 42 H 9.210706 8.569395 10.331852 9.763225 10.590808 43 H 2.917611 4.324309 4.252836 5.322963 5.300774 44 H 9.672355 8.225867 10.390893 9.054204 10.112664 45 H 1.082689 3.403057 2.127827 3.871653 3.388304 46 H 3.393410 1.081510 3.871219 2.142919 3.396495 47 H 2.144931 3.872484 1.082763 3.407809 2.158809 48 H 3.871984 2.146481 3.408003 1.082890 2.157105 31 32 33 34 35 31 C 0.000000 32 H 9.815158 0.000000 33 H 8.409054 3.266108 0.000000 34 H 10.030715 2.642579 1.772701 0.000000 35 H 8.341491 3.059176 4.283286 4.777725 0.000000 36 H 10.057721 2.491994 4.734424 4.562174 1.773441 37 H 9.072604 2.467121 4.859766 4.902551 1.771126 38 H 8.808593 4.055983 2.608107 3.477167 3.511013 39 H 10.694801 4.323552 4.558523 4.600086 3.575055 40 H 14.017134 4.505782 6.170676 4.679152 6.461428 41 H 13.158151 5.801925 6.625592 6.135926 5.570916 42 H 11.863632 4.962397 3.586378 2.553605 6.890818 43 H 6.634010 5.142134 4.700637 5.406252 5.964571 44 H 11.094596 7.042582 4.767892 5.203244 7.215318 45 H 4.580660 6.838498 5.965317 7.111709 6.750934 46 H 4.594859 5.612792 4.529795 6.060738 3.906584 47 H 2.677535 8.956016 7.761068 9.157648 8.254104 48 H 2.677572 8.077750 6.739315 8.387625 6.162839 36 37 38 39 40 36 H 0.000000 37 H 1.768527 0.000000 38 H 4.023315 4.837113 0.000000 39 H 3.191521 4.731007 2.463753 0.000000 40 H 4.959287 6.154240 6.106155 4.947574 0.000000 41 H 4.534735 6.297614 4.817902 2.487720 4.297768 42 H 6.479750 7.228529 4.542320 5.395187 4.767413 43 H 6.826348 5.590609 6.714022 8.406543 9.348702 44 H 7.389951 8.423204 3.729516 4.810963 7.290230 45 H 8.022041 6.727653 7.532643 9.409104 11.200253 46 H 5.606673 4.969301 4.460277 6.159763 9.578294 47 H 9.768588 8.529740 8.907668 10.877030 13.319699 48 H 7.921332 7.238913 6.534355 8.243580 12.007638 41 42 43 44 45 41 H 0.000000 42 H 6.298463 0.000000 43 H 10.517653 7.619316 0.000000 44 H 6.004856 4.170914 9.316653 0.000000 45 H 11.725974 9.237085 2.255076 10.128522 0.000000 46 H 8.611218 8.039038 4.802783 7.496653 4.297877 47 H 13.305736 11.131926 4.696846 11.306926 2.447910 48 H 10.677474 10.179614 6.342920 9.039551 4.954520 46 47 48 46 H 0.000000 47 H 4.953979 0.000000 48 H 2.471431 4.303232 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): 0.2703042 0.0616792 0.0586987 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.89911 -24.71408 -24.70762 -19.13476 -14.42344 Alpha occ. eigenvalues -- -14.36238 -14.32985 -14.32640 -14.32621 -10.28684 Alpha occ. eigenvalues -- -10.28261 -10.27462 -10.25828 -10.25676 -10.24043 Alpha occ. eigenvalues -- -10.24006 -10.23153 -10.22862 -10.22677 -10.21975 Alpha occ. eigenvalues -- -10.21613 -10.21327 -10.21009 -10.20685 -10.20581 Alpha occ. eigenvalues -- -10.20438 -10.20260 -10.19958 -10.19749 -10.19511 Alpha occ. eigenvalues -- -10.17007 -7.98537 -5.94795 -5.94432 -5.94177 Alpha occ. eigenvalues -- -1.25136 -1.24587 -1.10568 -1.04920 -0.98708 Alpha occ. eigenvalues -- -0.92842 -0.92835 -0.89481 -0.89017 -0.86808 Alpha occ. eigenvalues -- -0.83669 -0.81835 -0.81101 -0.78618 -0.78003 Alpha occ. eigenvalues -- -0.77651 -0.75911 -0.74058 -0.68615 -0.67011 Alpha occ. eigenvalues -- -0.65438 -0.65187 -0.65150 -0.63957 -0.62160 Alpha occ. eigenvalues -- -0.61539 -0.60127 -0.58366 -0.57268 -0.56070 Alpha occ. eigenvalues -- -0.55536 -0.54908 -0.53721 -0.52900 -0.51453 Alpha occ. eigenvalues -- -0.51089 -0.50070 -0.49261 -0.48898 -0.48497 Alpha occ. eigenvalues -- -0.47868 -0.47136 -0.46634 -0.46185 -0.45477 Alpha occ. eigenvalues -- -0.45316 -0.44910 -0.44673 -0.44290 -0.43910 Alpha occ. eigenvalues -- -0.42715 -0.41648 -0.41433 -0.40898 -0.40288 Alpha occ. eigenvalues -- -0.39419 -0.38858 -0.38504 -0.38264 -0.37934 Alpha occ. eigenvalues -- -0.37767 -0.37535 -0.37215 -0.36560 -0.36179 Alpha occ. eigenvalues -- -0.35030 -0.34153 -0.31847 -0.30918 -0.30760 Alpha occ. eigenvalues -- -0.30507 -0.29669 -0.29110 -0.28723 -0.28299 Alpha occ. eigenvalues -- -0.28021 -0.26795 -0.24164 Alpha virt. eigenvalues -- -0.07987 -0.04878 -0.03901 -0.03305 -0.02727 Alpha virt. eigenvalues -- -0.02527 -0.01290 -0.01102 -0.00106 0.00173 Alpha virt. eigenvalues -- 0.00623 0.00712 0.01176 0.01365 0.01451 Alpha virt. eigenvalues -- 0.01632 0.02111 0.02345 0.02459 0.02508 Alpha virt. eigenvalues -- 0.03081 0.03234 0.03912 0.04360 0.04475 Alpha virt. eigenvalues -- 0.04735 0.04934 0.05057 0.05230 0.05944 Alpha virt. eigenvalues -- 0.06294 0.06669 0.06694 0.07303 0.07415 Alpha virt. eigenvalues -- 0.07657 0.07785 0.08072 0.08526 0.08760 Alpha virt. eigenvalues -- 0.09032 0.09199 0.09451 0.09753 0.10307 Alpha virt. eigenvalues -- 0.10439 0.10454 0.10719 0.11018 0.11184 Alpha virt. eigenvalues -- 0.11343 0.11650 0.11767 0.11909 0.12127 Alpha virt. eigenvalues -- 0.12365 0.12459 0.12532 0.12675 0.12814 Alpha virt. eigenvalues -- 0.12880 0.13097 0.13245 0.13501 0.13763 Alpha virt. eigenvalues -- 0.13796 0.13981 0.14272 0.14382 0.14565 Alpha virt. eigenvalues -- 0.14839 0.15085 0.15288 0.15548 0.15775 Alpha virt. eigenvalues -- 0.15987 0.16172 0.16360 0.16614 0.16692 Alpha virt. eigenvalues -- 0.16756 0.17170 0.17337 0.17516 0.17678 Alpha virt. eigenvalues -- 0.17873 0.18087 0.18298 0.18566 0.18974 Alpha virt. eigenvalues -- 0.19192 0.19239 0.19502 0.19685 0.19725 Alpha virt. eigenvalues -- 0.20342 0.20493 0.20731 0.20903 0.21205 Alpha virt. eigenvalues -- 0.21463 0.21517 0.22170 0.22446 0.22548 Alpha virt. eigenvalues -- 0.22726 0.22829 0.23097 0.23301 0.23676 Alpha virt. eigenvalues -- 0.23886 0.24039 0.24170 0.24474 0.24557 Alpha virt. eigenvalues -- 0.24730 0.25217 0.25556 0.25718 0.25740 Alpha virt. eigenvalues -- 0.25986 0.26183 0.26348 0.26409 0.26773 Alpha virt. eigenvalues -- 0.27014 0.27170 0.27520 0.27683 0.27949 Alpha virt. eigenvalues -- 0.28024 0.28197 0.28403 0.28805 0.29068 Alpha virt. eigenvalues -- 0.29273 0.29555 0.29616 0.30034 0.30416 Alpha virt. eigenvalues -- 0.30598 0.30787 0.31030 0.31278 0.31346 Alpha virt. eigenvalues -- 0.31819 0.32073 0.32496 0.32656 0.33046 Alpha virt. eigenvalues -- 0.33136 0.33455 0.33703 0.34306 0.34445 Alpha virt. eigenvalues -- 0.34780 0.34875 0.35201 0.35867 0.35963 Alpha virt. eigenvalues -- 0.36324 0.36519 0.36721 0.36812 0.37453 Alpha virt. eigenvalues -- 0.38053 0.38115 0.38636 0.39012 0.39369 Alpha virt. eigenvalues -- 0.39974 0.40169 0.40554 0.40845 0.41341 Alpha virt. eigenvalues -- 0.41476 0.41740 0.41952 0.42765 0.43143 Alpha virt. eigenvalues -- 0.43554 0.43793 0.44202 0.44293 0.44880 Alpha virt. eigenvalues -- 0.45028 0.45628 0.46607 0.46785 0.47268 Alpha virt. eigenvalues -- 0.47608 0.47922 0.48245 0.49715 0.49872 Alpha virt. eigenvalues -- 0.50493 0.50934 0.51575 0.52712 0.53717 Alpha virt. eigenvalues -- 0.54111 0.54427 0.55228 0.55655 0.55969 Alpha virt. eigenvalues -- 0.56594 0.56979 0.57436 0.57997 0.58295 Alpha virt. eigenvalues -- 0.58579 0.59047 0.59575 0.59811 0.60077 Alpha virt. eigenvalues -- 0.60468 0.60956 0.61682 0.61971 0.62517 Alpha virt. eigenvalues -- 0.63060 0.63192 0.63576 0.63772 0.64124 Alpha virt. eigenvalues -- 0.64397 0.64614 0.65425 0.65608 0.65938 Alpha virt. eigenvalues -- 0.66441 0.67242 0.67877 0.68158 0.68765 Alpha virt. eigenvalues -- 0.69049 0.69234 0.69805 0.70293 0.70378 Alpha virt. eigenvalues -- 0.70774 0.71284 0.71906 0.72255 0.72550 Alpha virt. eigenvalues -- 0.72845 0.73173 0.74011 0.74204 0.75058 Alpha virt. eigenvalues -- 0.75445 0.75812 0.76384 0.76505 0.77097 Alpha virt. eigenvalues -- 0.77320 0.77553 0.78232 0.78640 0.78754 Alpha virt. eigenvalues -- 0.79350 0.80086 0.80438 0.80716 0.81487 Alpha virt. eigenvalues -- 0.82368 0.82413 0.82967 0.83534 0.84506 Alpha virt. eigenvalues -- 0.84616 0.86311 0.86477 0.87256 0.87611 Alpha virt. eigenvalues -- 0.87909 0.88409 0.88629 0.89283 0.89630 Alpha virt. eigenvalues -- 0.89776 0.90082 0.90175 0.90850 0.91355 Alpha virt. eigenvalues -- 0.91827 0.91947 0.92666 0.93232 0.93722 Alpha virt. eigenvalues -- 0.94235 0.94523 0.95076 0.95625 0.95727 Alpha virt. eigenvalues -- 0.96493 0.97019 0.97597 0.97879 0.97949 Alpha virt. eigenvalues -- 0.98685 0.99185 0.99603 1.00642 1.01074 Alpha virt. eigenvalues -- 1.01420 1.01586 1.02546 1.03277 1.03410 Alpha virt. eigenvalues -- 1.03944 1.04806 1.05385 1.05805 1.05955 Alpha virt. eigenvalues -- 1.06273 1.06586 1.07046 1.07973 1.08694 Alpha virt. eigenvalues -- 1.09346 1.10335 1.10512 1.11546 1.12475 Alpha virt. eigenvalues -- 1.13209 1.13909 1.14526 1.15743 1.16460 Alpha virt. eigenvalues -- 1.17561 1.17840 1.18183 1.19092 1.21066 Alpha virt. eigenvalues -- 1.21454 1.23607 1.23741 1.25208 1.27328 Alpha virt. eigenvalues -- 1.27485 1.28012 1.29386 1.29704 1.30289 Alpha virt. eigenvalues -- 1.30640 1.31756 1.32369 1.33659 1.34438 Alpha virt. eigenvalues -- 1.35354 1.36757 1.37483 1.37745 1.39155 Alpha virt. eigenvalues -- 1.39767 1.41372 1.43318 1.44051 1.44274 Alpha virt. eigenvalues -- 1.45033 1.45729 1.46693 1.47467 1.48403 Alpha virt. eigenvalues -- 1.49187 1.49639 1.50060 1.50513 1.50879 Alpha virt. eigenvalues -- 1.51693 1.51882 1.51935 1.52469 1.52981 Alpha virt. eigenvalues -- 1.54004 1.54847 1.55026 1.55454 1.55917 Alpha virt. eigenvalues -- 1.56598 1.57341 1.58128 1.58878 1.59545 Alpha virt. eigenvalues -- 1.60043 1.60536 1.61163 1.61629 1.62025 Alpha virt. eigenvalues -- 1.62833 1.63417 1.64932 1.65385 1.66750 Alpha virt. eigenvalues -- 1.67134 1.67862 1.68197 1.68302 1.68665 Alpha virt. eigenvalues -- 1.69572 1.69809 1.70832 1.71683 1.72375 Alpha virt. eigenvalues -- 1.73139 1.73863 1.74073 1.74578 1.75245 Alpha virt. eigenvalues -- 1.75519 1.75952 1.76200 1.77545 1.78245 Alpha virt. eigenvalues -- 1.78774 1.79302 1.80350 1.81237 1.81894 Alpha virt. eigenvalues -- 1.82848 1.83481 1.84436 1.85828 1.87691 Alpha virt. eigenvalues -- 1.88135 1.89038 1.89201 1.89993 1.90727 Alpha virt. eigenvalues -- 1.91256 1.92084 1.92975 1.93453 1.94224 Alpha virt. eigenvalues -- 1.94980 1.95458 1.95699 1.95979 1.96747 Alpha virt. eigenvalues -- 1.97323 1.98211 1.98719 1.99234 1.99325 Alpha virt. eigenvalues -- 1.99938 2.01139 2.01592 2.03292 2.04758 Alpha virt. eigenvalues -- 2.05079 2.06210 2.07045 2.07937 2.08204 Alpha virt. eigenvalues -- 2.09022 2.09063 2.09756 2.10352 2.11576 Alpha virt. eigenvalues -- 2.11979 2.12460 2.13710 2.14285 2.15156 Alpha virt. eigenvalues -- 2.16419 2.17299 2.19554 2.21014 2.21184 Alpha virt. eigenvalues -- 2.22543 2.23728 2.24790 2.27057 2.28182 Alpha virt. eigenvalues -- 2.28885 2.31217 2.31621 2.32243 2.33454 Alpha virt. eigenvalues -- 2.34185 2.35130 2.35450 2.36175 2.38137 Alpha virt. eigenvalues -- 2.39674 2.41012 2.43370 2.43507 2.44462 Alpha virt. eigenvalues -- 2.44930 2.45655 2.46189 2.46793 2.47361 Alpha virt. eigenvalues -- 2.49397 2.51668 2.52738 2.54955 2.55689 Alpha virt. eigenvalues -- 2.58192 2.59235 2.59939 2.60302 2.60898 Alpha virt. eigenvalues -- 2.62070 2.62311 2.63033 2.63622 2.64186 Alpha virt. eigenvalues -- 2.65527 2.66334 2.67287 2.68539 2.69199 Alpha virt. eigenvalues -- 2.69970 2.71069 2.71161 2.71446 2.72312 Alpha virt. eigenvalues -- 2.72603 2.73543 2.74234 2.74934 2.75787 Alpha virt. eigenvalues -- 2.76351 2.76701 2.77838 2.78879 2.79302 Alpha virt. eigenvalues -- 2.79814 2.80436 2.81044 2.81749 2.82238 Alpha virt. eigenvalues -- 2.82531 2.84038 2.84737 2.85005 2.86020 Alpha virt. eigenvalues -- 2.86336 2.87192 2.88650 2.89738 2.90380 Alpha virt. eigenvalues -- 2.91138 2.91501 2.92535 2.93285 2.95270 Alpha virt. eigenvalues -- 2.95388 2.95961 2.97613 2.97896 2.98343 Alpha virt. eigenvalues -- 2.98804 3.01295 3.02696 3.03776 3.05463 Alpha virt. eigenvalues -- 3.06175 3.07670 3.08315 3.09091 3.10081 Alpha virt. eigenvalues -- 3.11668 3.12975 3.13905 3.14470 3.15276 Alpha virt. eigenvalues -- 3.17088 3.18764 3.19788 3.20294 3.20514 Alpha virt. eigenvalues -- 3.22704 3.25598 3.26133 3.27337 3.29786 Alpha virt. eigenvalues -- 3.33428 3.35378 3.36975 3.39347 3.42835 Alpha virt. eigenvalues -- 3.43370 3.47325 3.50098 3.51846 3.53627 Alpha virt. eigenvalues -- 3.54604 3.55910 3.57261 3.57941 3.61379 Alpha virt. eigenvalues -- 3.63539 3.67350 3.68698 3.71170 3.74190 Alpha virt. eigenvalues -- 3.77250 3.77979 3.78730 3.81375 3.82041 Alpha virt. eigenvalues -- 3.82788 3.84376 3.84569 3.88986 3.90866 Alpha virt. eigenvalues -- 3.91818 3.92569 3.93834 3.95116 3.96684 Alpha virt. eigenvalues -- 3.97500 3.99165 4.00306 4.01538 4.03216 Alpha virt. eigenvalues -- 4.05114 4.06211 4.07751 4.10142 4.11087 Alpha virt. eigenvalues -- 4.12368 4.15596 4.16497 4.19319 4.20530 Alpha virt. eigenvalues -- 4.23794 4.27854 4.33428 4.46923 4.47863 Alpha virt. eigenvalues -- 4.58810 4.61076 4.66240 4.80323 4.81301 Alpha virt. eigenvalues -- 4.82532 4.85720 4.87558 5.07445 5.09443 Alpha virt. eigenvalues -- 5.23716 5.42799 5.49907 5.71558 6.32183 Alpha virt. eigenvalues -- 6.38917 6.43091 6.51735 6.70622 6.79977 Alpha virt. eigenvalues -- 8.06669 17.31263 17.51839 17.54540 23.55515 Alpha virt. eigenvalues -- 23.58777 23.75687 23.77183 23.85860 23.86511 Alpha virt. eigenvalues -- 23.88836 23.89875 23.92413 23.93030 23.93907 Alpha virt. eigenvalues -- 23.94103 23.97339 24.00751 24.00971 24.05847 Alpha virt. eigenvalues -- 24.08347 24.08440 24.09583 24.16171 24.16818 Alpha virt. eigenvalues -- 24.45345 35.47970 35.52611 35.66020 35.67725 Alpha virt. eigenvalues -- 35.88382 50.00679 66.78720 66.82606 189.25611 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 19.880699 -0.005911 0.000016 0.002207 -0.058496 0.500228 2 F -0.005911 8.993665 -0.000814 -0.000116 0.013406 -0.000584 3 F 0.000016 -0.000814 9.161919 -0.000001 -0.000020 0.000000 4 O 0.002207 -0.000116 -0.000001 7.851617 0.032056 0.008431 5 N -0.058496 0.013406 -0.000020 0.032056 7.890529 -0.019632 6 N 0.500228 -0.000584 0.000000 0.008431 -0.019632 7.077840 7 N -0.013874 -0.003495 -0.000069 0.059402 0.224618 -0.005545 8 N -0.000113 0.000056 0.000029 -0.000708 0.041895 -0.000489 9 N 0.000031 -0.000000 0.000000 -0.000000 -0.000000 -0.000006 10 C -0.553931 -0.079039 0.002645 0.667312 -0.677566 -0.193429 11 C 0.254148 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H 0.000030 -0.006303 -0.062926 -0.025977 -0.009554 -0.004513 44 H 0.438419 0.000018 -0.000093 0.000007 -0.000097 -0.000006 45 H 0.000007 0.394358 0.008049 0.094326 -0.042961 -0.030845 46 H 0.000093 -0.033137 0.424084 -0.046284 0.230971 -0.059929 47 H 0.000000 -0.013471 0.014292 0.242016 0.076931 0.028565 48 H 0.000006 0.028766 0.016301 0.063860 0.209065 0.001212 31 32 33 34 35 36 1 S -0.015680 -0.113866 -0.066869 -0.078997 0.014731 -0.012152 2 F 0.000000 0.001702 0.000882 -0.025594 0.000269 0.001148 3 F -0.000000 0.000039 0.000005 -0.000234 0.000015 -0.000643 4 O 0.000059 0.017262 0.008833 0.002592 -0.006633 0.005979 5 N 0.000031 -0.007369 0.140468 -0.050207 -0.002576 0.008962 6 N -0.001710 -0.015721 -0.026041 -0.015125 -0.012220 0.032704 7 N 0.000017 0.011301 -0.003878 0.017471 0.002847 0.001950 8 N 0.000000 -0.000173 0.012337 0.003767 -0.000010 -0.000075 9 N -0.810910 0.000001 0.000001 -0.000000 0.000003 0.000000 10 C 0.004096 -0.838520 0.096746 -0.007734 -0.006813 0.122571 11 C -0.008538 0.738077 -0.091800 0.010622 0.042282 -0.296630 12 C -0.001229 0.188645 0.036768 0.276068 0.006178 -0.116004 13 C 0.000293 -0.619942 0.007530 0.075714 -0.055188 0.201603 14 C -0.000609 -0.280426 -0.035594 0.006549 0.375813 0.510771 15 C 0.063969 0.283771 -0.013232 0.174029 -0.020307 -0.159473 16 C -0.000102 0.025458 0.033823 0.042218 0.004687 0.053323 17 C 0.000215 -0.061121 0.089492 -0.075962 0.012793 0.067094 18 C 0.306277 0.288796 -0.071996 -0.099715 0.028426 0.008257 19 C 0.000000 0.403032 -0.017179 -0.037185 -0.006116 -0.044955 20 C 0.000012 0.036964 0.009756 -0.001300 0.003451 -0.056718 21 C -0.000026 -0.001438 -0.026661 0.007032 -0.000187 -0.001984 22 C -0.036443 -0.007230 0.040504 0.048766 -0.001659 -0.001401 23 C -0.000000 -0.006742 0.013166 -0.001933 0.001570 0.045199 24 C -2.245595 0.029718 0.016589 0.000178 0.013458 -0.001704 25 C 0.000007 -0.001740 -0.007231 -0.012469 -0.000022 0.000978 26 C -0.849717 0.029588 0.003952 -0.003404 0.006319 -0.000150 27 C -0.447020 -0.041561 -0.028218 -0.001888 -0.007821 0.001695 28 C 0.765617 0.001978 0.002185 -0.000152 0.001383 -0.000199 29 C -0.476870 -0.010889 -0.012258 -0.000667 -0.015687 0.000695 30 C -11.842319 -0.002285 0.000614 0.000259 0.000009 -0.000175 31 C 23.559213 -0.000338 -0.000054 0.000072 -0.000625 -0.000045 32 H -0.000338 0.766564 -0.010311 -0.012486 0.008342 -0.031241 33 H -0.000054 -0.010311 0.625276 -0.048157 -0.000194 0.004950 34 H 0.000072 -0.012486 -0.048157 0.568243 -0.000663 -0.001307 35 H -0.000625 0.008342 -0.000194 -0.000663 0.485153 -0.032677 36 H -0.000045 -0.031241 0.004950 -0.001307 -0.032677 0.592582 37 H 0.000278 -0.012260 -0.002544 0.001217 -0.026556 -0.042291 38 H 0.000103 -0.008659 0.001252 0.005062 0.003906 -0.003601 39 H -0.000001 -0.000352 0.002682 -0.002831 -0.004186 0.001768 40 H 0.000000 -0.003075 -0.000028 -0.000351 -0.000039 -0.000964 41 H 0.000000 0.001819 -0.000409 0.001121 0.000498 -0.003243 42 H -0.000003 0.002063 -0.001936 -0.018370 0.000036 -0.000373 43 H -0.000092 0.000095 -0.002463 0.002894 -0.000257 0.000186 44 H 0.000001 -0.000190 -0.000449 0.000411 -0.000018 0.000045 45 H 0.045994 0.000290 -0.000870 -0.000375 0.000188 -0.000055 46 H 0.064333 -0.001635 -0.006018 -0.000126 -0.005107 -0.000648 47 H -0.122722 0.000016 0.000034 0.000011 -0.000040 0.000003 48 H -0.124564 0.000099 0.000043 -0.000004 0.000496 0.000057 37 38 39 40 41 42 1 S 0.019274 -0.000231 -0.000200 0.001186 -0.000156 0.004321 2 F -0.000719 -0.000262 0.000988 -0.014597 0.000565 0.000002 3 F 0.000001 -0.000096 0.000939 -0.017902 -0.023254 -0.000098 4 O -0.002025 0.194354 0.021624 -0.000110 -0.000252 0.000196 5 N -0.001355 -0.036429 0.002572 -0.001177 -0.002553 -0.116563 6 N -0.006912 -0.010847 0.002684 -0.000129 -0.000052 0.000137 7 N -0.002489 0.017331 -0.016119 -0.001768 -0.000640 0.000992 8 N 0.000017 0.005878 -0.000729 0.000253 0.000169 -0.058373 9 N -0.000001 0.000000 0.000000 -0.000000 -0.000000 0.000000 10 C -0.176116 0.109858 -0.061451 0.023664 0.045835 -0.020852 11 C 0.024494 -0.061902 0.059507 -0.000125 0.007811 0.005150 12 C 0.021548 -0.117266 -0.001452 0.007221 0.025444 0.051353 13 C -0.039349 0.084171 -0.111799 0.053208 0.001585 -0.020457 14 C 0.424752 0.022997 0.001039 0.006377 0.000060 -0.000773 15 C 0.124243 0.051683 0.022316 -0.009203 0.005034 -0.000809 16 C -0.000328 0.013801 0.051224 -0.278551 -0.013902 0.016180 17 C -0.024429 0.014789 0.346842 0.046773 -0.002695 -0.005836 18 C -0.016399 -0.046973 0.006323 -0.000841 -0.000242 0.003765 19 C 0.015837 -0.024380 0.107056 0.771402 -0.082781 0.007652 20 C 0.002558 0.035252 -0.145208 -0.045308 0.556379 -0.001596 21 C 0.000753 -0.000163 0.009197 -0.001209 -0.000190 0.444984 22 C -0.015643 0.008249 -0.001292 -0.000350 0.000083 -0.001637 23 C -0.005559 0.013734 0.022195 -0.290364 -0.226757 0.005607 24 C -0.004912 -0.009048 -0.000866 -0.000029 0.000002 -0.000217 25 C -0.000137 -0.011303 0.002451 0.000013 -0.002238 0.027508 26 C -0.003185 -0.002356 0.000024 -0.000025 -0.000005 0.000040 27 C 0.012647 0.003101 0.001077 0.000056 0.000005 0.000019 28 C -0.000526 -0.000343 -0.000044 -0.000001 -0.000001 -0.000013 29 C 0.005414 0.000794 0.000897 0.000011 0.000000 -0.000004 30 C 0.001092 0.001163 -0.000014 0.000000 0.000002 -0.000021 31 C 0.000278 0.000103 -0.000001 0.000000 0.000000 -0.000003 32 H -0.012260 -0.008659 -0.000352 -0.003075 0.001819 0.002063 33 H -0.002544 0.001252 0.002682 -0.000028 -0.000409 -0.001936 34 H 0.001217 0.005062 -0.002831 -0.000351 0.001121 -0.018370 35 H -0.026556 0.003906 -0.004186 -0.000039 0.000498 0.000036 36 H -0.042291 -0.003601 0.001768 -0.000964 -0.003243 -0.000373 37 H 0.556905 -0.001185 0.001420 0.000236 0.000161 -0.000039 38 H -0.001185 0.431446 -0.009541 0.000002 0.000780 0.000538 39 H 0.001420 -0.009541 0.491636 0.002244 -0.018919 0.000710 40 H 0.000236 0.000002 0.002244 0.491874 -0.001971 -0.000352 41 H 0.000161 0.000780 -0.018919 -0.001971 0.490621 -0.000320 42 H -0.000039 0.000538 0.000710 -0.000352 -0.000320 0.479859 43 H -0.001068 0.000035 -0.000027 -0.000011 0.000001 -0.000039 44 H 0.000017 -0.001176 0.000079 0.000008 -0.000100 0.000313 45 H 0.000260 0.000032 0.000009 0.000000 -0.000000 0.000008 46 H 0.002146 -0.004734 0.000538 -0.000000 -0.000030 0.000033 47 H -0.000023 -0.000018 -0.000000 -0.000000 0.000000 -0.000000 48 H -0.000120 0.000145 -0.000009 -0.000000 0.000000 0.000000 43 44 45 46 47 48 1 S -0.138570 -0.000024 0.045741 0.015352 -0.002535 -0.000823 2 F -0.000042 0.000029 0.000001 -0.000025 0.000000 0.000000 3 F -0.000000 0.000002 -0.000000 0.000000 0.000000 -0.000000 4 O -0.000263 -0.000985 0.000029 0.001973 -0.000002 -0.000133 5 N -0.000886 -0.000668 -0.000111 -0.001201 0.000004 -0.000045 6 N -0.009177 0.000100 0.002210 0.037791 -0.000111 -0.001506 7 N 0.000081 -0.066554 0.000052 -0.001625 -0.000003 0.000026 8 N 0.000010 -0.068380 -0.000004 -0.000030 0.000000 -0.000000 9 N 0.000018 -0.000000 -0.000634 -0.001058 0.001632 0.002651 10 C 0.005998 0.020055 0.003586 0.010141 -0.000081 0.000489 11 C -0.020123 0.001896 0.000463 -0.008433 0.000069 0.001055 12 C -0.001915 -0.012260 -0.001230 0.002708 0.000052 -0.000550 13 C 0.005041 0.001270 -0.000055 -0.006167 0.000009 0.000138 14 C 0.002978 0.000531 -0.000396 -0.000686 0.000016 0.000819 15 C 0.163208 -0.000254 -0.050494 -0.007100 0.003463 -0.003243 16 C 0.000100 -0.002417 0.000050 -0.006135 -0.000001 0.000093 17 C -0.001820 -0.004240 0.000123 0.005727 -0.000004 -0.000243 18 C -0.183239 0.000340 0.012007 -0.042281 -0.008138 0.001975 19 C -0.000610 0.000284 0.000017 0.000052 0.000000 0.000003 20 C -0.000156 -0.002533 -0.000008 0.001362 0.000000 -0.000052 21 C -0.000693 0.027369 0.000034 0.000169 -0.000001 -0.000005 22 C 0.571685 -0.000036 -0.073778 0.010652 0.021801 0.000650 23 C 0.000066 -0.000181 -0.000002 -0.000111 -0.000000 -0.000000 24 C -0.033134 0.000156 -0.029296 -0.217923 0.047829 0.089549 25 C 0.000030 0.438419 0.000007 0.000093 0.000000 0.000006 26 C -0.006303 0.000018 0.394358 -0.033137 -0.013471 0.028766 27 C -0.062926 -0.000093 0.008049 0.424084 0.014292 0.016301 28 C -0.025977 0.000007 0.094326 -0.046284 0.242016 0.063860 29 C -0.009554 -0.000097 -0.042961 0.230971 0.076931 0.209065 30 C -0.004513 -0.000006 -0.030845 -0.059929 0.028565 0.001212 31 C -0.000092 0.000001 0.045994 0.064333 -0.122722 -0.124564 32 H 0.000095 -0.000190 0.000290 -0.001635 0.000016 0.000099 33 H -0.002463 -0.000449 -0.000870 -0.006018 0.000034 0.000043 34 H 0.002894 0.000411 -0.000375 -0.000126 0.000011 -0.000004 35 H -0.000257 -0.000018 0.000188 -0.005107 -0.000040 0.000496 36 H 0.000186 0.000045 -0.000055 -0.000648 0.000003 0.000057 37 H -0.001068 0.000017 0.000260 0.002146 -0.000023 -0.000120 38 H 0.000035 -0.001176 0.000032 -0.004734 -0.000018 0.000145 39 H -0.000027 0.000079 0.000009 0.000538 -0.000000 -0.000009 40 H -0.000011 0.000008 0.000000 -0.000000 -0.000000 -0.000000 41 H 0.000001 -0.000100 -0.000000 -0.000030 0.000000 0.000000 42 H -0.000039 0.000313 0.000008 0.000033 -0.000000 0.000000 43 H 0.430381 -0.000001 -0.022415 0.001156 0.004769 -0.000236 44 H -0.000001 0.468604 -0.000000 0.000009 0.000000 0.000001 45 H -0.022415 -0.000000 0.582476 -0.007089 -0.034226 0.003845 46 H 0.001156 0.000009 -0.007089 0.537580 0.004000 -0.032619 47 H 0.004769 0.000000 -0.034226 0.004000 0.504155 -0.004445 48 H -0.000236 0.000001 0.003845 -0.032619 -0.004445 0.506493 Mulliken charges: 1 1 S -0.133388 2 F -0.119082 3 F -0.177689 4 O -0.178618 5 N 0.185287 6 N 0.329491 7 N -0.159369 8 N -0.200757 9 N -0.235680 10 C 1.011161 11 C 0.036677 12 C -1.163567 13 C 0.831159 14 C -0.897816 15 C 0.299912 16 C -1.333969 17 C 0.035674 18 C -0.168430 19 C 0.302309 20 C -0.174444 21 C -0.012804 22 C -0.124682 23 C -0.821392 24 C 1.108423 25 C -0.090902 26 C -0.508612 27 C -0.231724 28 C -0.726440 29 C -0.747896 30 C 2.045017 31 C -1.825376 32 H 0.253953 33 H 0.326501 34 H 0.252939 35 H 0.192748 36 H 0.146186 37 H 0.170901 38 H 0.330057 39 H 0.215003 40 H 0.263953 41 H 0.242737 42 H 0.197213 43 H 0.337777 44 H 0.200697 45 H 0.100689 46 H 0.139263 47 H 0.236154 48 H 0.240758 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.133388 2 F -0.119082 3 F -0.177689 4 O 0.151438 5 N 0.185287 6 N 0.329491 7 N -0.159369 8 N -0.200757 9 N -0.235680 10 C 1.011161 11 C 0.290630 12 C -0.584127 13 C 0.831159 14 C -0.387982 15 C 0.299912 16 C -1.333969 17 C 0.250676 18 C -0.168430 19 C 0.566261 20 C 0.068293 21 C 0.184409 22 C 0.213095 23 C -0.821392 24 C 1.108423 25 C 0.109795 26 C -0.407923 27 C -0.092461 28 C -0.490286 29 C -0.507138 30 C 2.045017 31 C -1.825376 Electronic spatial extent (au): = 17681.0810 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.1448 Y= -3.5207 Z= 5.2943 Tot= 8.1789 Quadrupole moment (field-independent basis, Debye-Ang): XX= -266.6729 YY= -196.5492 ZZ= -171.6035 XY= -5.6664 XZ= 26.6928 YZ= -6.6292 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -55.0643 YY= 15.0593 ZZ= 40.0050 XY= -5.6664 XZ= 26.6928 YZ= -6.6292 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -625.7346 YYY= 0.6543 ZZZ= -38.3618 XYY= 19.4572 XXY= -140.2630 XXZ= 237.5014 XZZ= -25.4810 YZZ= 14.9983 YYZ= -39.8599 XYZ= 27.5631 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -27667.5402 YYYY= -3236.1722 ZZZZ= -1994.1480 XXXY= -829.9369 XXXZ= 1677.2468 YYYX= 391.1194 YYYZ= -10.7438 ZZZX= 47.5442 ZZZY= 126.2753 XXYY= -4127.7615 XXZZ= -3557.1358 YYZZ= -863.6015 XXYZ= 50.6359 YYXZ= 70.0865 ZZXY= -50.8321 N-N= 3.073706239268D+03 E-N=-1.035529535049D+04 KE= 1.789688331028D+03 1\1\GINC-JACOL-X399-AORUS-GAMING-7\FOpt\RB3LYP\6-311++G(d,p)\C22H17F2N 5O1S1\JACOL\21-Jun-2023\0\\# b3lyp/6-311++g(d,p) nosymm opt freq scrf( cpcm, solvent=chlorobenzene)\\gaussian input\\0,1\S,0.7458065165,-1.70 98040963,2.5542818791\F,-3.5769130268,-1.1307594036,1.7568434224\F,-7. 0631745762,-1.201601793,-1.3825349534\O,-0.9214240202,0.2927178143,-1. 3127679642\N,-2.1348517876,2.0808927676,0.7026712944\N,1.5600953297,-1 .0144666066,0.2195449033\N,-1.8232363895,2.8058441099,-0.4062189641\N, -3.4478502861,3.8365129617,0.7693143107\N,8.7090961773,0.9252867774,-1 .61165004\C,-1.5873764975,-0.2039651995,-0.1635231709\C,-0.8885952436, -1.5566454879,0.2305988717\C,-1.4441642678,0.8276517586,0.9896064772\C ,-3.0748696117,-0.4711707758,-0.4789920666\C,-0.8085795818,-2.52394316 16,-0.9638774909\C,0.4813992212,-1.3728356355,0.8438046982\C,-3.991395 6008,-0.919406643,0.4731031169\C,-3.5788520349,-0.2826098326,-1.770520 0602\C,2.6655909735,-0.9694150906,1.0491352232\C,-5.3268261727,-1.1719 829593,0.2063417001\C,-4.9126887695,-0.5216743465,-2.0930255053\C,-3.1 053672627,2.7146138702,1.3866769233\C,2.4099356542,-1.314465467,2.3529 926719\C,-5.7604665246,-0.9626547253,-1.0920690363\C,3.9700828036,-0.5 699312703,0.4907911067\C,-2.6399791158,3.844545769,-0.3220460628\C,5.1 445160849,-0.6113964799,1.2615419941\C,4.0583936244,-0.1338639603,-0.8 4133623\C,6.3639134019,-0.2281287258,0.7265479715\C,5.2740270025,0.251 3718047,-1.3875925532\C,6.4380494701,0.2078441027,-0.6062742238\C,7.69 27081748,0.6041219574,-1.1622351832\H,-1.517481832,-2.0122856388,0.997 4245992\H,-0.3857435943,1.0486155674,1.1297565273\H,-1.8508913857,0.44 09715952,1.9213246887\H,-0.1706393689,-2.1172611184,-1.7473070028\H,-1 .8011234308,-2.709221115,-1.3782571986\H,-0.3921699292,-3.4788257089,- 0.6364720091\H,-1.089584883,1.2506722494,-1.3734420238\H,-2.8985078406 ,0.0529309668,-2.5410423451\H,-5.9959218642,-1.5168606079,0.9831976262 \H,-5.285682639,-0.3715239951,-3.0978035239\H,-3.5191599248,2.33522623 27,2.3080768652\H,3.0869462339,-1.3571777384,3.1909640988\H,-2.6469745 914,4.6255547631,-1.0668618709\H,5.1135424669,-0.9510821588,2.28909714 51\H,3.1607976149,-0.0996546913,-1.4436774374\H,7.2603721057,-0.266665 1066,1.3325611093\H,5.326820198,0.5867204716,-2.4158943078\\Version=ES 64L-G16RevA.03\HF=-1795.8215477\RMSD=2.519e-09\RMSF=3.951e-06\Dipole=- 2.0241379,-1.3851324,2.0829406\Quadrupole=-40.9389837,11.1962284,29.74 27553,-4.2127998,19.845457,-4.9286542\PG=C01 [X(C22H17F2N5O1S1)]\\@ TRUST EVERYONE, BUT CUT THE CARDS. Job cpu time: 1 days 1 hours 48 minutes 51.8 seconds. Elapsed time: 0 days 6 hours 27 minutes 37.6 seconds. File lengths (MBytes): RWF= 558 Int= 0 D2E= 0 Chk= 52 Scr= 1 Normal termination of Gaussian 16 at Wed Jun 21 16:25:16 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-115195.chk" -------------- gaussian input -------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). S,0,0.7458065165,-1.7098040963,2.5542818791 F,0,-3.5769130268,-1.1307594036,1.7568434224 F,0,-7.0631745762,-1.201601793,-1.3825349534 O,0,-0.9214240202,0.2927178143,-1.3127679642 N,0,-2.1348517876,2.0808927676,0.7026712944 N,0,1.5600953297,-1.0144666066,0.2195449033 N,0,-1.8232363895,2.8058441099,-0.4062189641 N,0,-3.4478502861,3.8365129617,0.7693143107 N,0,8.7090961773,0.9252867774,-1.61165004 C,0,-1.5873764975,-0.2039651995,-0.1635231709 C,0,-0.8885952436,-1.5566454879,0.2305988717 C,0,-1.4441642678,0.8276517586,0.9896064772 C,0,-3.0748696117,-0.4711707758,-0.4789920666 C,0,-0.8085795818,-2.5239431616,-0.9638774909 C,0,0.4813992212,-1.3728356355,0.8438046982 C,0,-3.9913956008,-0.919406643,0.4731031169 C,0,-3.5788520349,-0.2826098326,-1.7705200602 C,0,2.6655909735,-0.9694150906,1.0491352232 C,0,-5.3268261727,-1.1719829593,0.2063417001 C,0,-4.9126887695,-0.5216743465,-2.0930255053 C,0,-3.1053672627,2.7146138702,1.3866769233 C,0,2.4099356542,-1.314465467,2.3529926719 C,0,-5.7604665246,-0.9626547253,-1.0920690363 C,0,3.9700828036,-0.5699312703,0.4907911067 C,0,-2.6399791158,3.844545769,-0.3220460628 C,0,5.1445160849,-0.6113964799,1.2615419941 C,0,4.0583936244,-0.1338639603,-0.84133623 C,0,6.3639134019,-0.2281287258,0.7265479715 C,0,5.2740270025,0.2513718047,-1.3875925532 C,0,6.4380494701,0.2078441027,-0.6062742238 C,0,7.6927081748,0.6041219574,-1.1622351832 H,0,-1.517481832,-2.0122856388,0.9974245992 H,0,-0.3857435943,1.0486155674,1.1297565273 H,0,-1.8508913857,0.4409715952,1.9213246887 H,0,-0.1706393689,-2.1172611184,-1.7473070028 H,0,-1.8011234308,-2.709221115,-1.3782571986 H,0,-0.3921699292,-3.4788257089,-0.6364720091 H,0,-1.089584883,1.2506722494,-1.3734420238 H,0,-2.8985078406,0.0529309668,-2.5410423451 H,0,-5.9959218642,-1.5168606079,0.9831976262 H,0,-5.285682639,-0.3715239951,-3.0978035239 H,0,-3.5191599248,2.3352262327,2.3080768652 H,0,3.0869462339,-1.3571777384,3.1909640988 H,0,-2.6469745914,4.6255547631,-1.0668618709 H,0,5.1135424669,-0.9510821588,2.2890971451 H,0,3.1607976149,-0.0996546913,-1.4436774374 H,0,7.2603721057,-0.2666651066,1.3325611093 H,0,5.326820198,0.5867204716,-2.4158943078 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,15) 1.7633 calculate D2E/DX2 analytically ! ! R2 R(1,22) 1.7222 calculate D2E/DX2 analytically ! ! R3 R(2,16) 1.3655 calculate D2E/DX2 analytically ! ! R4 R(3,23) 1.3559 calculate D2E/DX2 analytically ! ! R5 R(4,10) 1.4181 calculate D2E/DX2 analytically ! ! R6 R(4,38) 0.9745 calculate D2E/DX2 analytically ! ! R7 R(5,7) 1.361 calculate D2E/DX2 analytically ! ! R8 R(5,12) 1.4594 calculate D2E/DX2 analytically ! ! R9 R(5,21) 1.3459 calculate D2E/DX2 analytically ! ! R10 R(6,15) 1.2968 calculate D2E/DX2 analytically ! ! R11 R(6,18) 1.3829 calculate D2E/DX2 analytically ! ! R12 R(7,25) 1.324 calculate D2E/DX2 analytically ! ! R13 R(8,21) 1.3256 calculate D2E/DX2 analytically ! ! R14 R(8,25) 1.3579 calculate D2E/DX2 analytically ! ! R15 R(9,31) 1.1568 calculate D2E/DX2 analytically ! ! R16 R(10,11) 1.5727 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) 1.5122 calculate D2E/DX2 analytically ! ! R21 R(11,32) 1.0914 calculate D2E/DX2 analytically ! ! R22 R(12,33) 1.0903 calculate D2E/DX2 analytically ! ! R23 R(12,34) 1.0877 calculate D2E/DX2 analytically ! ! R24 R(13,16) 1.3955 calculate D2E/DX2 analytically ! ! R25 R(13,17) 1.3991 calculate D2E/DX2 analytically ! ! R26 R(14,35) 1.0891 calculate D2E/DX2 analytically ! ! R27 R(14,36) 1.0914 calculate D2E/DX2 analytically ! ! R28 R(14,37) 1.092 calculate D2E/DX2 analytically ! ! R29 R(16,19) 1.385 calculate D2E/DX2 analytically ! ! R30 R(17,20) 1.3929 calculate D2E/DX2 analytically ! ! R31 R(17,39) 1.0813 calculate D2E/DX2 analytically ! ! R32 R(18,22) 1.3728 calculate D2E/DX2 analytically ! ! R33 R(18,24) 1.4741 calculate D2E/DX2 analytically ! ! R34 R(19,23) 1.3848 calculate D2E/DX2 analytically ! ! R35 R(19,40) 1.0817 calculate D2E/DX2 analytically ! ! R36 R(20,23) 1.3839 calculate D2E/DX2 analytically ! ! R37 R(20,41) 1.0822 calculate D2E/DX2 analytically ! ! R38 R(21,42) 1.079 calculate D2E/DX2 analytically ! ! R39 R(22,43) 1.0781 calculate D2E/DX2 analytically ! ! R40 R(24,26) 1.4054 calculate D2E/DX2 analytically ! ! R41 R(24,27) 1.4045 calculate D2E/DX2 analytically ! ! R42 R(25,44) 1.0792 calculate D2E/DX2 analytically ! ! R43 R(26,28) 1.3857 calculate D2E/DX2 analytically ! ! R44 R(26,45) 1.0827 calculate D2E/DX2 analytically ! ! R45 R(27,29) 1.3873 calculate D2E/DX2 analytically ! ! R46 R(27,46) 1.0815 calculate D2E/DX2 analytically ! ! R47 R(28,30) 1.4043 calculate D2E/DX2 analytically ! ! R48 R(28,47) 1.0828 calculate D2E/DX2 analytically ! ! R49 R(29,30) 1.4026 calculate D2E/DX2 analytically ! ! R50 R(29,48) 1.0829 calculate D2E/DX2 analytically ! ! R51 R(30,31) 1.4284 calculate D2E/DX2 analytically ! ! A1 A(15,1,22) 89.2923 calculate D2E/DX2 analytically ! ! A2 A(10,4,38) 108.284 calculate D2E/DX2 analytically ! ! A3 A(7,5,12) 120.6128 calculate D2E/DX2 analytically ! ! A4 A(7,5,21) 109.1704 calculate D2E/DX2 analytically ! ! A5 A(12,5,21) 130.2166 calculate D2E/DX2 analytically ! ! A6 A(15,6,18) 112.655 calculate D2E/DX2 analytically ! ! A7 A(5,7,25) 102.9935 calculate D2E/DX2 analytically ! ! A8 A(21,8,25) 103.0393 calculate D2E/DX2 analytically ! ! A9 A(4,10,11) 107.1987 calculate D2E/DX2 analytically ! ! A10 A(4,10,12) 109.0023 calculate D2E/DX2 analytically ! ! A11 A(4,10,13) 110.3336 calculate D2E/DX2 analytically ! ! A12 A(11,10,12) 110.1271 calculate D2E/DX2 analytically ! ! A13 A(11,10,13) 109.2954 calculate D2E/DX2 analytically ! ! A14 A(12,10,13) 110.8146 calculate D2E/DX2 analytically ! ! A15 A(10,11,14) 111.6644 calculate D2E/DX2 analytically ! ! A16 A(10,11,15) 113.5542 calculate D2E/DX2 analytically ! ! A17 A(10,11,32) 106.2083 calculate D2E/DX2 analytically ! ! A18 A(14,11,15) 110.121 calculate D2E/DX2 analytically ! ! A19 A(14,11,32) 108.2319 calculate D2E/DX2 analytically ! ! A20 A(15,11,32) 106.7307 calculate D2E/DX2 analytically ! ! A21 A(5,12,10) 112.3699 calculate D2E/DX2 analytically ! ! A22 A(5,12,33) 108.0992 calculate D2E/DX2 analytically ! ! A23 A(5,12,34) 107.261 calculate D2E/DX2 analytically ! ! A24 A(10,12,33) 108.6278 calculate D2E/DX2 analytically ! ! A25 A(10,12,34) 111.4205 calculate D2E/DX2 analytically ! ! A26 A(33,12,34) 108.9625 calculate D2E/DX2 analytically ! ! A27 A(10,13,16) 123.2962 calculate D2E/DX2 analytically ! ! A28 A(10,13,17) 120.8203 calculate D2E/DX2 analytically ! ! A29 A(16,13,17) 115.8807 calculate D2E/DX2 analytically ! ! A30 A(11,14,35) 110.7346 calculate D2E/DX2 analytically ! ! A31 A(11,14,36) 110.7365 calculate D2E/DX2 analytically ! ! A32 A(11,14,37) 109.6767 calculate D2E/DX2 analytically ! ! A33 A(35,14,36) 108.8425 calculate D2E/DX2 analytically ! ! A34 A(35,14,37) 108.5932 calculate D2E/DX2 analytically ! ! A35 A(36,14,37) 108.1909 calculate D2E/DX2 analytically ! ! A36 A(1,15,6) 113.2687 calculate D2E/DX2 analytically ! ! A37 A(1,15,11) 120.3969 calculate D2E/DX2 analytically ! ! A38 A(6,15,11) 126.2977 calculate D2E/DX2 analytically ! ! A39 A(2,16,13) 119.4582 calculate D2E/DX2 analytically ! ! A40 A(2,16,19) 116.4571 calculate D2E/DX2 analytically ! ! A41 A(13,16,19) 124.0847 calculate D2E/DX2 analytically ! ! A42 A(13,17,20) 122.3789 calculate D2E/DX2 analytically ! ! A43 A(13,17,39) 118.2273 calculate D2E/DX2 analytically ! ! A44 A(20,17,39) 119.3917 calculate D2E/DX2 analytically ! ! A45 A(6,18,22) 114.3759 calculate D2E/DX2 analytically ! ! A46 A(6,18,24) 119.2769 calculate D2E/DX2 analytically ! ! A47 A(22,18,24) 126.347 calculate D2E/DX2 analytically ! ! A48 A(16,19,23) 117.0611 calculate D2E/DX2 analytically ! ! A49 A(16,19,40) 121.0784 calculate D2E/DX2 analytically ! ! A50 A(23,19,40) 121.8605 calculate D2E/DX2 analytically ! ! A51 A(17,20,23) 118.2841 calculate D2E/DX2 analytically ! ! A52 A(17,20,41) 121.4108 calculate D2E/DX2 analytically ! ! A53 A(23,20,41) 120.305 calculate D2E/DX2 analytically ! ! A54 A(5,21,8) 110.3732 calculate D2E/DX2 analytically ! ! A55 A(5,21,42) 123.0246 calculate D2E/DX2 analytically ! ! A56 A(8,21,42) 126.6015 calculate D2E/DX2 analytically ! ! A57 A(1,22,18) 110.4053 calculate D2E/DX2 analytically ! ! A58 A(1,22,43) 120.4525 calculate D2E/DX2 analytically ! ! A59 A(18,22,43) 129.1422 calculate D2E/DX2 analytically ! ! A60 A(3,23,19) 118.3636 calculate D2E/DX2 analytically ! ! A61 A(3,23,20) 119.3262 calculate D2E/DX2 analytically ! ! A62 A(19,23,20) 122.3102 calculate D2E/DX2 analytically ! ! A63 A(18,24,26) 121.5868 calculate D2E/DX2 analytically ! ! A64 A(18,24,27) 119.9365 calculate D2E/DX2 analytically ! ! A65 A(26,24,27) 118.4766 calculate D2E/DX2 analytically ! ! A66 A(7,25,8) 114.4225 calculate D2E/DX2 analytically ! ! A67 A(7,25,44) 121.8594 calculate D2E/DX2 analytically ! ! A68 A(8,25,44) 123.7178 calculate D2E/DX2 analytically ! ! A69 A(24,26,28) 121.0308 calculate D2E/DX2 analytically ! ! A70 A(24,26,45) 120.3881 calculate D2E/DX2 analytically ! ! A71 A(28,26,45) 118.5802 calculate D2E/DX2 analytically ! ! A72 A(24,27,29) 120.9838 calculate D2E/DX2 analytically ! ! A73 A(24,27,46) 119.0711 calculate D2E/DX2 analytically ! ! A74 A(29,27,46) 119.9451 calculate D2E/DX2 analytically ! ! A75 A(26,28,30) 119.9194 calculate D2E/DX2 analytically ! ! A76 A(26,28,47) 120.176 calculate D2E/DX2 analytically ! ! A77 A(30,28,47) 119.9044 calculate D2E/DX2 analytically ! ! A78 A(27,29,30) 119.9506 calculate D2E/DX2 analytically ! ! A79 A(27,29,48) 120.1738 calculate D2E/DX2 analytically ! ! A80 A(30,29,48) 119.8756 calculate D2E/DX2 analytically ! ! A81 A(28,30,29) 119.6385 calculate D2E/DX2 analytically ! ! A82 A(28,30,31) 120.1272 calculate D2E/DX2 analytically ! ! A83 A(29,30,31) 120.2343 calculate D2E/DX2 analytically ! ! A84 L(9,31,30,47,-1) 179.9598 calculate D2E/DX2 analytically ! ! A85 L(9,31,30,47,-2) 179.9739 calculate D2E/DX2 analytically ! ! D1 D(22,1,15,6) 0.5136 calculate D2E/DX2 analytically ! ! D2 D(22,1,15,11) 178.4453 calculate D2E/DX2 analytically ! ! D3 D(15,1,22,18) -0.3292 calculate D2E/DX2 analytically ! ! D4 D(15,1,22,43) 179.5583 calculate D2E/DX2 analytically ! ! D5 D(38,4,10,11) -158.6864 calculate D2E/DX2 analytically ! ! D6 D(38,4,10,12) -39.5057 calculate D2E/DX2 analytically ! ! D7 D(38,4,10,13) 82.393 calculate D2E/DX2 analytically ! ! D8 D(12,5,7,25) 179.9556 calculate D2E/DX2 analytically ! ! D9 D(21,5,7,25) -0.1707 calculate D2E/DX2 analytically ! ! D10 D(7,5,12,10) -57.8329 calculate D2E/DX2 analytically ! ! D11 D(7,5,12,33) 62.0285 calculate D2E/DX2 analytically ! ! D12 D(7,5,12,34) 179.3859 calculate D2E/DX2 analytically ! ! D13 D(21,5,12,10) 122.3234 calculate D2E/DX2 analytically ! ! D14 D(21,5,12,33) -117.8152 calculate D2E/DX2 analytically ! ! D15 D(21,5,12,34) -0.4578 calculate D2E/DX2 analytically ! ! D16 D(7,5,21,8) -0.0394 calculate D2E/DX2 analytically ! ! D17 D(7,5,21,42) -179.75 calculate D2E/DX2 analytically ! ! D18 D(12,5,21,8) 179.8182 calculate D2E/DX2 analytically ! ! D19 D(12,5,21,42) 0.1076 calculate D2E/DX2 analytically ! ! D20 D(18,6,15,1) -0.5474 calculate D2E/DX2 analytically ! ! D21 D(18,6,15,11) -178.3338 calculate D2E/DX2 analytically ! ! D22 D(15,6,18,22) 0.2911 calculate D2E/DX2 analytically ! ! D23 D(15,6,18,24) -179.6069 calculate D2E/DX2 analytically ! ! D24 D(5,7,25,8) 0.3317 calculate D2E/DX2 analytically ! ! D25 D(5,7,25,44) -179.8679 calculate D2E/DX2 analytically ! ! D26 D(25,8,21,5) 0.2257 calculate D2E/DX2 analytically ! ! D27 D(25,8,21,42) 179.9235 calculate D2E/DX2 analytically ! ! D28 D(21,8,25,7) -0.3565 calculate D2E/DX2 analytically ! ! D29 D(21,8,25,44) 179.8473 calculate D2E/DX2 analytically ! ! D30 D(4,10,11,14) -52.3418 calculate D2E/DX2 analytically ! ! D31 D(4,10,11,15) 72.8953 calculate D2E/DX2 analytically ! ! D32 D(4,10,11,32) -170.1197 calculate D2E/DX2 analytically ! ! D33 D(12,10,11,14) -170.7958 calculate D2E/DX2 analytically ! ! D34 D(12,10,11,15) -45.5588 calculate D2E/DX2 analytically ! ! D35 D(12,10,11,32) 71.4262 calculate D2E/DX2 analytically ! ! D36 D(13,10,11,14) 67.2466 calculate D2E/DX2 analytically ! ! D37 D(13,10,11,15) -167.5163 calculate D2E/DX2 analytically ! ! D38 D(13,10,11,32) -50.5313 calculate D2E/DX2 analytically ! ! D39 D(4,10,12,5) 65.5589 calculate D2E/DX2 analytically ! ! D40 D(4,10,12,33) -53.9949 calculate D2E/DX2 analytically ! ! D41 D(4,10,12,34) -174.0343 calculate D2E/DX2 analytically ! ! D42 D(11,10,12,5) -177.1007 calculate D2E/DX2 analytically ! ! D43 D(11,10,12,33) 63.3454 calculate D2E/DX2 analytically ! ! D44 D(11,10,12,34) -56.6939 calculate D2E/DX2 analytically ! ! D45 D(13,10,12,5) -56.0481 calculate D2E/DX2 analytically ! ! D46 D(13,10,12,33) -175.6019 calculate D2E/DX2 analytically ! ! D47 D(13,10,12,34) 64.3587 calculate D2E/DX2 analytically ! ! D48 D(4,10,13,16) -177.6393 calculate D2E/DX2 analytically ! ! D49 D(4,10,13,17) 2.9904 calculate D2E/DX2 analytically ! ! D50 D(11,10,13,16) 64.7252 calculate D2E/DX2 analytically ! ! D51 D(11,10,13,17) -114.6451 calculate D2E/DX2 analytically ! ! D52 D(12,10,13,16) -56.8176 calculate D2E/DX2 analytically ! ! D53 D(12,10,13,17) 123.8121 calculate D2E/DX2 analytically ! ! D54 D(10,11,14,35) 64.6682 calculate D2E/DX2 analytically ! ! D55 D(10,11,14,36) -56.1674 calculate D2E/DX2 analytically ! ! D56 D(10,11,14,37) -175.501 calculate D2E/DX2 analytically ! ! D57 D(15,11,14,35) -62.4505 calculate D2E/DX2 analytically ! ! D58 D(15,11,14,36) 176.7138 calculate D2E/DX2 analytically ! ! D59 D(15,11,14,37) 57.3803 calculate D2E/DX2 analytically ! ! D60 D(32,11,14,35) -178.7761 calculate D2E/DX2 analytically ! ! D61 D(32,11,14,36) 60.3882 calculate D2E/DX2 analytically ! ! D62 D(32,11,14,37) -58.9453 calculate D2E/DX2 analytically ! ! D63 D(10,11,15,1) 110.1128 calculate D2E/DX2 analytically ! ! D64 D(10,11,15,6) -72.2448 calculate D2E/DX2 analytically ! ! D65 D(14,11,15,1) -123.8286 calculate D2E/DX2 analytically ! ! D66 D(14,11,15,6) 53.8137 calculate D2E/DX2 analytically ! ! D67 D(32,11,15,1) -6.5668 calculate D2E/DX2 analytically ! ! D68 D(32,11,15,6) 171.0755 calculate D2E/DX2 analytically ! ! D69 D(10,13,16,2) 0.4563 calculate D2E/DX2 analytically ! ! D70 D(10,13,16,19) -179.5925 calculate D2E/DX2 analytically ! ! D71 D(17,13,16,2) 179.8553 calculate D2E/DX2 analytically ! ! D72 D(17,13,16,19) -0.1935 calculate D2E/DX2 analytically ! ! D73 D(10,13,17,20) 179.593 calculate D2E/DX2 analytically ! ! D74 D(10,13,17,39) 0.1254 calculate D2E/DX2 analytically ! ! D75 D(16,13,17,20) 0.178 calculate D2E/DX2 analytically ! ! D76 D(16,13,17,39) -179.2896 calculate D2E/DX2 analytically ! ! D77 D(2,16,19,23) -179.9552 calculate D2E/DX2 analytically ! ! D78 D(2,16,19,40) 0.0789 calculate D2E/DX2 analytically ! ! D79 D(13,16,19,23) 0.0922 calculate D2E/DX2 analytically ! ! D80 D(13,16,19,40) -179.8737 calculate D2E/DX2 analytically ! ! D81 D(13,17,20,23) -0.0666 calculate D2E/DX2 analytically ! ! D82 D(13,17,20,41) -179.9372 calculate D2E/DX2 analytically ! ! D83 D(39,17,20,23) 179.395 calculate D2E/DX2 analytically ! ! D84 D(39,17,20,41) -0.4756 calculate D2E/DX2 analytically ! ! D85 D(6,18,22,1) 0.1051 calculate D2E/DX2 analytically ! ! D86 D(6,18,22,43) -179.7699 calculate D2E/DX2 analytically ! ! D87 D(24,18,22,1) 179.9946 calculate D2E/DX2 analytically ! ! D88 D(24,18,22,43) 0.1197 calculate D2E/DX2 analytically ! ! D89 D(6,18,24,26) -174.7674 calculate D2E/DX2 analytically ! ! D90 D(6,18,24,27) 5.291 calculate D2E/DX2 analytically ! ! D91 D(22,18,24,26) 5.3479 calculate D2E/DX2 analytically ! ! D92 D(22,18,24,27) -174.5937 calculate D2E/DX2 analytically ! ! D93 D(16,19,23,3) -179.9923 calculate D2E/DX2 analytically ! ! D94 D(16,19,23,20) 0.0341 calculate D2E/DX2 analytically ! ! D95 D(40,19,23,3) -0.0267 calculate D2E/DX2 analytically ! ! D96 D(40,19,23,20) 179.9997 calculate D2E/DX2 analytically ! ! D97 D(17,20,23,3) 179.981 calculate D2E/DX2 analytically ! ! D98 D(17,20,23,19) -0.0456 calculate D2E/DX2 analytically ! ! D99 D(41,20,23,3) -0.1469 calculate D2E/DX2 analytically ! ! D100 D(41,20,23,19) 179.8264 calculate D2E/DX2 analytically ! ! D101 D(18,24,26,28) -179.7399 calculate D2E/DX2 analytically ! ! D102 D(18,24,26,45) 0.6181 calculate D2E/DX2 analytically ! ! D103 D(27,24,26,28) 0.2024 calculate D2E/DX2 analytically ! ! D104 D(27,24,26,45) -179.4395 calculate D2E/DX2 analytically ! ! D105 D(18,24,27,29) 179.784 calculate D2E/DX2 analytically ! ! D106 D(18,24,27,46) -0.1522 calculate D2E/DX2 analytically ! ! D107 D(26,24,27,29) -0.1594 calculate D2E/DX2 analytically ! ! D108 D(26,24,27,46) 179.9045 calculate D2E/DX2 analytically ! ! D109 D(24,26,28,30) -0.1101 calculate D2E/DX2 analytically ! ! D110 D(24,26,28,47) -179.9288 calculate D2E/DX2 analytically ! ! D111 D(45,26,28,30) 179.5382 calculate D2E/DX2 analytically ! ! D112 D(45,26,28,47) -0.2806 calculate D2E/DX2 analytically ! ! D113 D(24,27,29,30) 0.0247 calculate D2E/DX2 analytically ! ! D114 D(24,27,29,48) -179.9178 calculate D2E/DX2 analytically ! ! D115 D(46,27,29,30) 179.9603 calculate D2E/DX2 analytically ! ! D116 D(46,27,29,48) 0.0179 calculate D2E/DX2 analytically ! ! D117 D(26,28,30,29) -0.0289 calculate D2E/DX2 analytically ! ! D118 D(26,28,30,31) 179.992 calculate D2E/DX2 analytically ! ! D119 D(47,28,30,29) 179.7904 calculate D2E/DX2 analytically ! ! D120 D(47,28,30,31) -0.1887 calculate D2E/DX2 analytically ! ! D121 D(27,29,30,28) 0.0712 calculate D2E/DX2 analytically ! ! D122 D(27,29,30,31) -179.9497 calculate D2E/DX2 analytically ! ! D123 D(48,29,30,28) -179.9862 calculate D2E/DX2 analytically ! ! D124 D(48,29,30,31) -0.0071 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 0.745807 -1.709804 2.554282 2 9 0 -3.576913 -1.130759 1.756843 3 9 0 -7.063175 -1.201602 -1.382535 4 8 0 -0.921424 0.292718 -1.312768 5 7 0 -2.134852 2.080893 0.702671 6 7 0 1.560095 -1.014467 0.219545 7 7 0 -1.823236 2.805844 -0.406219 8 7 0 -3.447850 3.836513 0.769314 9 7 0 8.709096 0.925287 -1.611650 10 6 0 -1.587376 -0.203965 -0.163523 11 6 0 -0.888595 -1.556645 0.230599 12 6 0 -1.444164 0.827652 0.989606 13 6 0 -3.074870 -0.471171 -0.478992 14 6 0 -0.808580 -2.523943 -0.963877 15 6 0 0.481399 -1.372836 0.843805 16 6 0 -3.991396 -0.919407 0.473103 17 6 0 -3.578852 -0.282610 -1.770520 18 6 0 2.665591 -0.969415 1.049135 19 6 0 -5.326826 -1.171983 0.206342 20 6 0 -4.912689 -0.521674 -2.093026 21 6 0 -3.105367 2.714614 1.386677 22 6 0 2.409936 -1.314465 2.352993 23 6 0 -5.760467 -0.962655 -1.092069 24 6 0 3.970083 -0.569931 0.490791 25 6 0 -2.639979 3.844546 -0.322046 26 6 0 5.144516 -0.611396 1.261542 27 6 0 4.058394 -0.133864 -0.841336 28 6 0 6.363913 -0.228129 0.726548 29 6 0 5.274027 0.251372 -1.387593 30 6 0 6.438049 0.207844 -0.606274 31 6 0 7.692708 0.604122 -1.162235 32 1 0 -1.517482 -2.012286 0.997425 33 1 0 -0.385744 1.048616 1.129757 34 1 0 -1.850891 0.440972 1.921325 35 1 0 -0.170639 -2.117261 -1.747307 36 1 0 -1.801123 -2.709221 -1.378257 37 1 0 -0.392170 -3.478826 -0.636472 38 1 0 -1.089585 1.250672 -1.373442 39 1 0 -2.898508 0.052931 -2.541042 40 1 0 -5.995922 -1.516861 0.983198 41 1 0 -5.285683 -0.371524 -3.097804 42 1 0 -3.519160 2.335226 2.308077 43 1 0 3.086946 -1.357178 3.190964 44 1 0 -2.646975 4.625555 -1.066862 45 1 0 5.113542 -0.951082 2.289097 46 1 0 3.160798 -0.099655 -1.443677 47 1 0 7.260372 -0.266665 1.332561 48 1 0 5.326820 0.586720 -2.415894 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433633 0.000000 3 F 8.759965 4.691986 0.000000 4 O 4.663028 4.301212 6.321310 0.000000 5 N 5.108428 3.674987 6.277836 2.954991 0.000000 6 N 2.568571 5.363363 8.772825 3.196037 4.844305 7 N 5.979601 4.821936 6.668566 2.819734 1.360991 8 N 7.178753 5.066129 6.563812 4.824560 2.193310 9 N 9.365505 12.904267 15.916679 9.655899 11.148216 10 C 3.885583 2.916335 5.697862 1.418080 2.504116 11 C 2.845036 3.120553 6.391689 2.408984 3.873976 12 C 3.699035 2.995437 6.427924 2.420814 1.459450 13 C 5.033143 2.384547 4.154094 2.432290 2.965298 14 C 3.931461 4.123949 6.406545 2.840429 5.073549 15 C 1.763290 4.166790 7.868069 3.064765 4.335081 16 C 5.234226 1.365450 3.599841 3.752773 3.535711 17 C 6.280403 3.627899 3.624304 2.757256 3.713214 18 C 2.549356 6.284564 10.030743 4.476410 5.698128 19 C 6.532912 2.338365 2.353787 4.884732 4.584348 20 C 7.418065 4.120288 2.364675 4.147557 4.722886 21 C 5.980829 3.891821 6.218482 4.233461 1.345870 22 C 1.722247 6.019261 10.183650 5.207571 5.908224 23 C 7.495712 3.593392 1.355918 5.004098 5.062544 24 C 3.994153 7.672976 11.208975 5.284300 6.658978 25 C 7.112497 5.472960 6.793593 4.068224 2.101350 26 C 4.714480 8.750908 12.504687 6.651325 7.781385 27 C 4.998704 8.126638 11.185805 5.020239 6.756138 28 C 6.090903 10.034754 13.626539 7.583286 8.806881 29 C 6.315803 9.494046 12.422468 6.196041 7.912511 30 C 6.787350 10.376688 13.596771 7.393794 8.872220 31 C 8.211346 11.770098 14.867590 8.621073 10.111363 32 H 2.763652 2.365388 6.089017 3.317426 4.149956 33 H 3.304324 3.914904 7.480854 2.612329 2.075422 34 H 3.430643 2.340202 6.386034 3.368270 2.062787 35 H 4.416963 4.985475 6.962653 2.561347 5.242616 36 H 4.790673 3.933678 5.473766 3.128865 5.233243 37 H 3.821693 4.624280 7.088347 3.868078 5.978354 38 H 5.249771 4.653677 6.457360 0.974493 2.468217 39 H 6.507733 4.509233 4.501160 2.339875 3.900959 40 H 6.925058 2.568892 2.614404 5.856327 5.284921 41 H 8.373525 5.202300 2.605888 4.761756 5.512322 42 H 5.883267 3.510021 6.220113 4.902101 2.135023 43 H 2.451662 6.820190 11.134004 6.250823 6.728975 44 H 8.047386 6.478677 7.318349 4.670275 3.141468 45 H 4.441070 8.708593 12.720695 7.137317 8.015537 46 H 4.940490 7.530156 10.283367 4.103124 6.116004 47 H 6.783422 10.879955 14.608554 8.616987 9.704536 48 H 7.138793 9.981881 12.560967 6.351683 8.224023 6 7 8 9 10 6 N 0.000000 7 N 5.141331 0.000000 8 N 6.993838 2.254668 0.000000 9 N 7.630474 10.766596 12.725391 0.000000 10 C 3.272649 3.028776 4.544999 10.458950 0.000000 11 C 2.508020 4.506707 5.993843 10.083132 1.572696 12 C 3.607211 2.450565 3.621675 10.481639 1.553850 13 C 4.718689 3.508662 4.500391 11.920355 1.543877 14 C 3.047889 5.454094 7.101064 10.144109 2.574760 15 C 1.296809 4.933079 6.525478 8.888511 2.580853 16 C 5.558091 4.399047 4.796035 13.001984 2.587751 17 C 5.559204 3.805529 4.840981 12.348195 2.560195 18 C 1.382885 6.043195 7.781350 6.869762 4.488228 19 C 6.888735 5.336055 5.378896 14.307716 3.880379 20 C 6.891136 4.843801 5.415952 13.706876 3.857670 21 C 6.085621 2.206050 1.325552 12.319627 3.636691 22 C 2.315994 6.519965 7.959540 7.772664 4.852274 23 C 7.437314 5.493064 5.643133 14.601457 4.341945 24 C 2.465609 6.764838 8.632500 5.395756 5.607799 25 C 6.445459 1.324030 1.357861 11.789260 4.186113 26 C 3.754503 7.937792 9.687876 4.829375 6.893126 27 C 2.853493 6.589748 8.643019 4.831585 5.686745 28 C 4.894083 8.804406 10.620445 3.506768 8.000989 29 C 4.240109 7.606548 9.673501 3.507715 6.984593 30 C 5.096122 8.662475 10.620287 2.585180 8.048172 31 C 6.491385 9.796547 11.759731 1.156791 9.368586 32 H 3.327495 5.027731 6.163343 10.955341 2.150048 33 H 2.978436 2.741069 4.156776 9.499823 2.164591 34 H 4.080341 3.318260 3.925189 11.145843 2.198175 35 H 2.842553 5.363447 7.247132 9.387503 2.859408 36 H 4.089371 5.600115 7.083107 11.123346 2.792414 37 H 3.258400 6.449654 8.051559 10.157767 3.518083 38 H 3.832658 1.972897 4.103583 9.806976 1.956443 39 H 5.351572 3.645848 5.057245 11.677382 2.727207 40 H 7.611108 6.166649 5.932708 15.130594 4.740668 41 H 7.634321 5.415610 6.003316 14.133089 4.723933 42 H 6.432825 3.234971 2.150985 12.918298 4.035850 43 H 3.358282 7.374305 8.691512 7.738431 5.867860 44 H 7.152910 2.103887 2.153029 11.956133 5.026234 45 H 4.112670 8.336554 9.926140 5.627130 7.174667 46 H 2.483030 5.861641 8.004060 5.644673 4.918824 47 H 5.855866 9.745543 11.481261 3.491122 8.973564 48 H 4.868014 7.751556 9.884409 3.493025 7.314675 11 12 13 14 15 11 C 0.000000 12 C 2.563128 0.000000 13 C 2.541962 2.550083 0.000000 14 C 1.539104 3.931063 3.095975 0.000000 15 C 1.512181 2.927661 3.899979 2.501361 0.000000 16 C 3.176830 3.131673 1.395500 3.843146 4.510977 17 C 3.586799 3.661676 1.399142 3.653581 4.950649 18 C 3.694196 4.485876 5.961234 4.305652 2.230606 19 C 4.454935 4.437015 2.456039 4.859194 5.846553 20 C 4.760643 4.832594 2.446474 4.704016 6.200454 21 C 4.949167 2.545169 3.692001 6.184078 5.465057 22 C 3.929823 4.615363 6.230118 4.777374 2.449553 23 C 5.083051 5.115568 2.798187 5.193769 6.548034 24 C 4.964681 5.613923 7.112073 5.363752 3.597247 25 C 5.704878 3.500294 4.340411 6.657599 6.190580 26 C 6.193123 6.749483 8.402822 6.636993 4.743306 27 C 5.257951 5.878351 7.150421 5.423553 4.143626 28 C 7.389845 7.883524 9.518562 7.718352 5.994003 29 C 6.623095 7.149634 8.429217 6.699254 5.530503 30 C 7.582447 8.065996 9.537971 7.752688 6.331110 31 C 8.958106 9.389506 10.842684 9.060686 7.741804 32 H 1.091388 2.840894 2.642025 2.147334 2.104286 33 H 2.801558 1.090285 3.482703 4.162363 2.587882 34 H 2.788376 1.087680 2.844582 4.266325 3.144921 35 H 2.177582 4.217235 3.571105 1.089091 2.773659 36 H 2.179348 4.271261 2.727632 1.091413 3.454475 37 H 2.166339 4.721925 4.033319 1.091967 2.718370 38 H 3.239503 2.426658 2.775993 3.807155 3.777164 39 H 3.783184 3.896253 2.134909 3.673626 4.991370 40 H 5.162632 5.120086 3.429871 5.631504 6.480421 41 H 5.640670 5.736044 3.428673 5.406570 7.056779 42 H 5.136385 2.883878 3.980077 6.454801 5.647857 43 H 4.960693 5.490940 7.226449 5.813705 3.506890 44 H 6.557050 4.483289 5.148329 7.382792 7.029798 45 H 6.374149 6.917809 8.656947 6.937382 4.870677 46 H 4.617749 5.290221 6.320774 4.675825 3.746030 47 H 8.323703 8.779755 10.494797 8.687745 6.885998 48 H 7.087266 7.582988 8.686721 7.030484 6.159838 16 17 18 19 20 16 C 0.000000 17 C 2.368448 0.000000 18 C 6.682049 6.885871 0.000000 19 C 1.385038 2.784669 8.039283 0.000000 20 C 2.755356 1.392940 8.216080 2.425181 0.000000 21 C 3.850424 4.378976 6.854923 4.629655 5.084122 22 C 6.683345 7.343954 1.372758 8.030311 8.603280 23 C 2.362466 2.383736 8.693863 1.384822 1.383873 24 C 7.969165 7.885588 1.474122 9.320724 9.251058 25 C 5.015360 4.473586 7.294068 5.715234 5.231200 26 C 9.175042 9.241139 2.513636 10.539294 10.602290 27 C 8.194140 7.695000 2.492374 9.500404 9.066281 28 C 10.381451 10.251678 3.785651 11.740310 11.627464 29 C 9.522655 8.877231 3.772519 10.814095 10.240333 30 C 10.545571 10.096253 4.284596 11.873355 11.470915 31 C 11.895955 11.322737 5.712975 13.211201 12.689753 32 H 2.754913 3.860381 4.311421 3.980330 4.827032 33 H 4.159932 4.514389 3.659179 5.495275 5.774545 34 H 2.920571 4.139944 4.811291 4.198203 5.139679 35 H 4.578565 3.870710 4.145099 5.594333 5.015222 36 H 3.380571 3.033584 5.373146 4.159884 3.870154 37 H 4.553703 4.653687 4.299804 5.512050 5.594764 38 H 4.066876 2.950437 4.989891 5.130223 4.274943 39 H 3.350361 1.081277 6.700281 3.865910 2.141919 40 H 2.152968 3.866337 8.679047 1.081728 3.409830 41 H 3.837542 2.163991 8.987621 3.399971 1.082242 42 H 3.766002 4.846811 7.124376 4.470511 5.428951 43 H 7.594823 8.378776 2.217055 8.929380 9.623553 44 H 5.909785 5.045157 8.000280 6.512610 5.716681 45 H 9.284327 9.616916 2.744141 10.648379 10.950466 46 H 7.449826 6.750050 2.686229 8.712761 8.110545 47 H 11.303407 11.274668 4.656845 12.669867 12.648442 48 H 9.871366 8.971245 4.637901 11.111676 10.304384 21 22 23 24 25 21 C 0.000000 22 C 6.898247 0.000000 23 C 5.168756 8.873990 0.000000 24 C 7.851932 2.540902 9.866269 0.000000 25 C 2.100730 7.698887 5.782694 7.990071 0.000000 26 C 8.895987 3.027127 11.161609 1.405372 9.108322 27 C 8.024795 3.783513 9.856966 1.404463 7.808047 28 C 9.937946 4.411280 12.281998 2.429575 9.937621 29 C 9.163972 4.964559 11.105010 2.429637 8.756585 30 C 10.066407 5.224977 12.264170 2.810578 9.783506 31 C 11.293784 6.629139 13.544284 4.238966 10.861431 32 H 5.001647 4.212971 4.844649 5.696528 6.107657 33 H 3.199674 3.859570 6.153809 4.690543 3.873827 34 H 2.651227 4.628449 5.131811 6.078823 4.152070 35 H 6.463861 4.910836 5.745313 4.954684 6.608491 36 H 6.226066 5.796601 4.336911 6.432474 6.691123 37 H 7.057851 4.633913 5.946200 5.362988 7.667025 38 H 3.718166 5.719518 5.176401 5.691239 3.199584 39 H 4.749139 7.348532 3.364780 7.533758 4.400810 40 H 5.140377 8.519140 2.160860 10.022993 6.458381 41 H 5.864178 9.477492 2.144254 9.929077 5.699107 42 H 1.078952 6.962503 5.240273 8.235971 3.157301 43 H 7.627561 1.078130 9.837517 2.947986 8.496872 44 H 3.143513 8.517722 6.397074 8.555981 1.079247 45 H 9.044455 2.728666 11.387559 2.164874 9.483312 46 H 7.429390 4.056385 8.969802 2.149016 7.103787 47 H 10.786079 5.066152 13.262936 3.409773 10.846969 48 H 9.491536 5.904660 11.273021 3.409897 8.858189 26 27 28 29 30 26 C 0.000000 27 C 2.414497 0.000000 28 C 1.385656 2.789725 0.000000 29 C 2.789096 1.387288 2.426389 0.000000 30 C 2.415186 2.415529 1.404273 1.402605 0.000000 31 C 3.720949 3.722344 2.454758 2.454636 1.428390 32 H 6.812816 6.164406 8.085356 7.545664 8.413757 33 H 5.775533 5.003381 6.881172 6.245450 7.091181 34 H 7.104824 6.548464 8.328157 7.858075 8.668890 35 H 6.290602 4.758084 7.238036 5.948463 7.098087 36 H 7.720837 6.422981 8.789417 7.669612 8.774349 37 H 6.517630 5.571199 7.620336 6.825272 7.761723 38 H 7.019577 5.357402 7.883619 6.441611 7.638149 39 H 8.921391 7.163963 9.825914 8.255916 9.536175 40 H 11.180639 10.311686 12.429490 11.651568 12.653247 41 H 11.307099 9.615606 12.262109 10.715423 11.999553 42 H 9.210706 8.569395 10.331852 9.763225 10.590808 43 H 2.917611 4.324309 4.252836 5.322963 5.300774 44 H 9.672355 8.225867 10.390893 9.054204 10.112664 45 H 1.082689 3.403057 2.127827 3.871653 3.388304 46 H 3.393410 1.081510 3.871219 2.142919 3.396495 47 H 2.144931 3.872484 1.082763 3.407809 2.158809 48 H 3.871984 2.146481 3.408003 1.082890 2.157105 31 32 33 34 35 31 C 0.000000 32 H 9.815158 0.000000 33 H 8.409054 3.266108 0.000000 34 H 10.030715 2.642579 1.772701 0.000000 35 H 8.341491 3.059176 4.283286 4.777725 0.000000 36 H 10.057721 2.491994 4.734424 4.562174 1.773441 37 H 9.072604 2.467121 4.859766 4.902551 1.771126 38 H 8.808593 4.055983 2.608107 3.477167 3.511013 39 H 10.694801 4.323552 4.558523 4.600086 3.575055 40 H 14.017134 4.505782 6.170676 4.679152 6.461428 41 H 13.158151 5.801925 6.625592 6.135926 5.570916 42 H 11.863632 4.962397 3.586378 2.553605 6.890818 43 H 6.634010 5.142134 4.700637 5.406252 5.964571 44 H 11.094596 7.042582 4.767892 5.203244 7.215318 45 H 4.580660 6.838498 5.965317 7.111709 6.750934 46 H 4.594859 5.612792 4.529795 6.060738 3.906584 47 H 2.677535 8.956016 7.761068 9.157648 8.254104 48 H 2.677572 8.077750 6.739315 8.387625 6.162839 36 37 38 39 40 36 H 0.000000 37 H 1.768527 0.000000 38 H 4.023315 4.837113 0.000000 39 H 3.191521 4.731007 2.463753 0.000000 40 H 4.959287 6.154240 6.106155 4.947574 0.000000 41 H 4.534735 6.297614 4.817902 2.487720 4.297768 42 H 6.479750 7.228529 4.542320 5.395187 4.767413 43 H 6.826348 5.590609 6.714022 8.406543 9.348702 44 H 7.389951 8.423204 3.729516 4.810963 7.290230 45 H 8.022041 6.727653 7.532643 9.409104 11.200253 46 H 5.606673 4.969301 4.460277 6.159763 9.578294 47 H 9.768588 8.529740 8.907668 10.877030 13.319699 48 H 7.921332 7.238913 6.534355 8.243580 12.007638 41 42 43 44 45 41 H 0.000000 42 H 6.298463 0.000000 43 H 10.517653 7.619316 0.000000 44 H 6.004856 4.170914 9.316653 0.000000 45 H 11.725974 9.237085 2.255076 10.128522 0.000000 46 H 8.611218 8.039038 4.802783 7.496653 4.297877 47 H 13.305736 11.131926 4.696846 11.306926 2.447910 48 H 10.677474 10.179614 6.342920 9.039551 4.954520 46 47 48 46 H 0.000000 47 H 4.953979 0.000000 48 H 2.471431 4.303232 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): 0.2703042 0.0616792 0.0586987 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 3073.7062392685 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 : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-115195.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= 42503088. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2273. Iteration 1 A*A^-1 deviation from orthogonality is 2.02D-15 for 3359 3032. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1663. Iteration 1 A^-1*A deviation from orthogonality is 2.43D-15 for 3414 3195. Error on total polarization charges = 0.01880 SCF Done: E(RB3LYP) = -1795.82154770 A.U. after 2 cycles NFock= 2 Conv=0.14D-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 0.14334943D+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= 5.6968, EpsInf= 2.3229) 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= 5.6968, EpsInf= 2.3229) 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= 5.07D+02 1.17D+01. AX will form 72 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 7.80D-14 1.00D-09 XBig12= 1.13D+02 1.93D+00. 144 vectors produced by pass 2 Test12= 7.80D-14 1.00D-09 XBig12= 2.26D+00 1.67D-01. 144 vectors produced by pass 3 Test12= 7.80D-14 1.00D-09 XBig12= 1.42D-02 8.02D-03. 144 vectors produced by pass 4 Test12= 7.80D-14 1.00D-09 XBig12= 4.96D-05 4.16D-04. 142 vectors produced by pass 5 Test12= 7.80D-14 1.00D-09 XBig12= 9.41D-08 2.25D-05. 75 vectors produced by pass 6 Test12= 7.80D-14 1.00D-09 XBig12= 1.44D-10 1.19D-06. 3 vectors produced by pass 7 Test12= 7.80D-14 1.00D-09 XBig12= 2.26D-13 6.62D-08. 3 vectors produced by pass 8 Test12= 7.80D-14 1.00D-09 XBig12= 3.65D-14 9.54D-09. 3 vectors produced by pass 9 Test12= 7.80D-14 1.00D-09 XBig12= 2.27D-13 2.57D-08. 3 vectors produced by pass 10 Test12= 7.80D-14 1.00D-09 XBig12= 5.39D-14 1.23D-08. 3 vectors produced by pass 11 Test12= 7.80D-14 1.00D-09 XBig12= 1.70D-13 1.90D-08. 3 vectors produced by pass 12 Test12= 7.80D-14 1.00D-09 XBig12= 1.59D-13 2.03D-08. 3 vectors produced by pass 13 Test12= 7.80D-14 1.00D-09 XBig12= 6.35D-14 1.31D-08. 3 vectors produced by pass 14 Test12= 7.80D-14 1.00D-09 XBig12= 8.76D-14 1.37D-08. 3 vectors produced by pass 15 Test12= 7.80D-14 1.00D-09 XBig12= 5.72D-14 1.21D-08. 3 vectors produced by pass 16 Test12= 7.80D-14 1.00D-09 XBig12= 1.30D-13 1.54D-08. 3 vectors produced by pass 17 Test12= 7.80D-14 1.00D-09 XBig12= 6.08D-14 1.14D-08. 3 vectors produced by pass 18 Test12= 7.80D-14 1.00D-09 XBig12= 3.03D-14 7.13D-09. 3 vectors produced by pass 19 Test12= 7.80D-14 1.00D-09 XBig12= 2.10D-14 6.28D-09. 3 vectors produced by pass 20 Test12= 7.80D-14 1.00D-09 XBig12= 1.19D-13 1.69D-08. 3 vectors produced by pass 21 Test12= 7.80D-14 1.00D-09 XBig12= 8.33D-14 1.28D-08. 3 vectors produced by pass 22 Test12= 7.80D-14 1.00D-09 XBig12= 1.33D-13 2.09D-08. 3 vectors produced by pass 23 Test12= 7.80D-14 1.00D-09 XBig12= 5.58D-14 1.20D-08. 3 vectors produced by pass 24 Test12= 7.80D-14 1.00D-09 XBig12= 4.03D-14 9.59D-09. 3 vectors produced by pass 25 Test12= 7.80D-14 1.00D-09 XBig12= 1.11D-13 1.76D-08. 3 vectors produced by pass 26 Test12= 7.80D-14 1.00D-09 XBig12= 6.60D-14 1.40D-08. 3 vectors produced by pass 27 Test12= 7.80D-14 1.00D-09 XBig12= 2.98D-14 8.68D-09. 3 vectors produced by pass 28 Test12= 7.80D-14 1.00D-09 XBig12= 8.34D-14 1.23D-08. 3 vectors produced by pass 29 Test12= 7.80D-14 1.00D-09 XBig12= 1.17D-13 1.65D-08. 3 vectors produced by pass 30 Test12= 7.80D-14 1.00D-09 XBig12= 4.58D-14 1.09D-08. 3 vectors produced by pass 31 Test12= 7.80D-14 1.00D-09 XBig12= 5.89D-14 1.19D-08. 3 vectors produced by pass 32 Test12= 7.80D-14 1.00D-09 XBig12= 7.90D-14 1.37D-08. 3 vectors produced by pass 33 Test12= 7.80D-14 1.00D-09 XBig12= 8.05D-14 1.30D-08. 3 vectors produced by pass 34 Test12= 7.80D-14 1.00D-09 XBig12= 7.01D-14 1.52D-08. 3 vectors produced by pass 35 Test12= 7.80D-14 1.00D-09 XBig12= 6.19D-14 1.19D-08. 3 vectors produced by pass 36 Test12= 7.80D-14 1.00D-09 XBig12= 7.64D-14 1.24D-08. 3 vectors produced by pass 37 Test12= 7.80D-14 1.00D-09 XBig12= 9.22D-14 1.68D-08. 3 vectors produced by pass 38 Test12= 7.80D-14 1.00D-09 XBig12= 4.29D-14 1.05D-08. 3 vectors produced by pass 39 Test12= 7.80D-14 1.00D-09 XBig12= 7.02D-14 1.25D-08. 3 vectors produced by pass 40 Test12= 7.80D-14 1.00D-09 XBig12= 1.32D-13 1.59D-08. 3 vectors produced by pass 41 Test12= 7.80D-14 1.00D-09 XBig12= 5.82D-14 9.47D-09. 3 vectors produced by pass 42 Test12= 7.80D-14 1.00D-09 XBig12= 4.81D-14 9.97D-09. 3 vectors produced by pass 43 Test12= 7.80D-14 1.00D-09 XBig12= 6.77D-14 1.30D-08. 3 vectors produced by pass 44 Test12= 7.80D-14 1.00D-09 XBig12= 2.95D-14 7.35D-09. 3 vectors produced by pass 45 Test12= 7.80D-14 1.00D-09 XBig12= 5.51D-14 8.94D-09. 3 vectors produced by pass 46 Test12= 7.80D-14 1.00D-09 XBig12= 2.90D-14 1.04D-08. 3 vectors produced by pass 47 Test12= 7.80D-14 1.00D-09 XBig12= 4.95D-14 1.26D-08. 3 vectors produced by pass 48 Test12= 7.80D-14 1.00D-09 XBig12= 1.44D-13 2.47D-08. 3 vectors produced by pass 49 Test12= 7.80D-14 1.00D-09 XBig12= 6.00D-14 1.13D-08. 3 vectors produced by pass 50 Test12= 7.80D-14 1.00D-09 XBig12= 8.33D-14 1.40D-08. 3 vectors produced by pass 51 Test12= 7.80D-14 1.00D-09 XBig12= 1.55D-13 2.26D-08. 3 vectors produced by pass 52 Test12= 7.80D-14 1.00D-09 XBig12= 3.64D-14 8.60D-09. 3 vectors produced by pass 53 Test12= 7.80D-14 1.00D-09 XBig12= 2.98D-14 7.45D-09. 3 vectors produced by pass 54 Test12= 7.80D-14 1.00D-09 XBig12= 1.84D-14 6.68D-09. 3 vectors produced by pass 55 Test12= 7.80D-14 1.00D-09 XBig12= 5.19D-14 1.08D-08. 3 vectors produced by pass 56 Test12= 7.80D-14 1.00D-09 XBig12= 2.09D-13 1.82D-08. 3 vectors produced by pass 57 Test12= 7.80D-14 1.00D-09 XBig12= 6.34D-14 1.15D-08. 3 vectors produced by pass 58 Test12= 7.80D-14 1.00D-09 XBig12= 6.53D-14 1.34D-08. 3 vectors produced by pass 59 Test12= 7.80D-14 1.00D-09 XBig12= 1.06D-13 1.27D-08. 3 vectors produced by pass 60 Test12= 7.80D-14 1.00D-09 XBig12= 7.45D-14 1.31D-08. 3 vectors produced by pass 61 Test12= 7.80D-14 1.00D-09 XBig12= 8.08D-14 1.53D-08. 3 vectors produced by pass 62 Test12= 7.80D-14 1.00D-09 XBig12= 5.38D-14 1.01D-08. 3 vectors produced by pass 63 Test12= 7.80D-14 1.00D-09 XBig12= 6.53D-14 1.27D-08. 3 vectors produced by pass 64 Test12= 7.80D-14 1.00D-09 XBig12= 2.03D-14 6.23D-09. 3 vectors produced by pass 65 Test12= 7.80D-14 1.00D-09 XBig12= 2.23D-14 6.76D-09. 3 vectors produced by pass 66 Test12= 7.80D-14 1.00D-09 XBig12= 3.79D-14 8.52D-09. 3 vectors produced by pass 67 Test12= 7.80D-14 1.00D-09 XBig12= 2.47D-14 6.49D-09. 3 vectors produced by pass 68 Test12= 7.80D-14 1.00D-09 XBig12= 6.12D-14 1.46D-08. 3 vectors produced by pass 69 Test12= 7.80D-14 1.00D-09 XBig12= 2.64D-14 8.02D-09. 3 vectors produced by pass 70 Test12= 7.80D-14 1.00D-09 XBig12= 3.41D-14 1.06D-08. 3 vectors produced by pass 71 Test12= 7.80D-14 1.00D-09 XBig12= 2.64D-14 6.19D-09. 3 vectors produced by pass 72 Test12= 7.80D-14 1.00D-09 XBig12= 5.75D-14 1.04D-08. 3 vectors produced by pass 73 Test12= 7.80D-14 1.00D-09 XBig12= 7.48D-14 1.35D-08. 3 vectors produced by pass 74 Test12= 7.80D-14 1.00D-09 XBig12= 4.76D-14 1.05D-08. 3 vectors produced by pass 75 Test12= 7.80D-14 1.00D-09 XBig12= 2.19D-14 6.07D-09. 3 vectors produced by pass 76 Test12= 7.80D-14 1.00D-09 XBig12= 4.53D-14 1.12D-08. 3 vectors produced by pass 77 Test12= 7.80D-14 1.00D-09 XBig12= 6.41D-14 1.11D-08. 3 vectors produced by pass 78 Test12= 7.80D-14 1.00D-09 XBig12= 2.53D-14 7.05D-09. 3 vectors produced by pass 79 Test12= 7.80D-14 1.00D-09 XBig12= 1.05D-13 1.46D-08. 3 vectors produced by pass 80 Test12= 7.80D-14 1.00D-09 XBig12= 3.56D-14 8.15D-09. 3 vectors produced by pass 81 Test12= 7.80D-14 1.00D-09 XBig12= 7.85D-14 1.36D-08. 3 vectors produced by pass 82 Test12= 7.80D-14 1.00D-09 XBig12= 9.85D-14 1.46D-08. 3 vectors produced by pass 83 Test12= 7.80D-14 1.00D-09 XBig12= 4.51D-14 1.01D-08. 3 vectors produced by pass 84 Test12= 7.80D-14 1.00D-09 XBig12= 4.83D-14 1.11D-08. 3 vectors produced by pass 85 Test12= 7.80D-14 1.00D-09 XBig12= 2.22D-14 5.96D-09. 3 vectors produced by pass 86 Test12= 7.80D-14 1.00D-09 XBig12= 1.32D-13 1.49D-08. 3 vectors produced by pass 87 Test12= 7.80D-14 1.00D-09 XBig12= 4.22D-14 8.28D-09. 3 vectors produced by pass 88 Test12= 7.80D-14 1.00D-09 XBig12= 4.21D-14 9.24D-09. 3 vectors produced by pass 89 Test12= 7.80D-14 1.00D-09 XBig12= 8.60D-14 1.26D-08. 3 vectors produced by pass 90 Test12= 7.80D-14 1.00D-09 XBig12= 2.93D-14 7.31D-09. 3 vectors produced by pass 91 Test12= 7.80D-14 1.00D-09 XBig12= 2.71D-14 6.53D-09. 3 vectors produced by pass 92 Test12= 7.80D-14 1.00D-09 XBig12= 7.37D-14 1.19D-08. 3 vectors produced by pass 93 Test12= 7.80D-14 1.00D-09 XBig12= 3.24D-14 7.84D-09. 3 vectors produced by pass 94 Test12= 7.80D-14 1.00D-09 XBig12= 3.56D-14 8.12D-09. 3 vectors produced by pass 95 Test12= 7.80D-14 1.00D-09 XBig12= 6.61D-14 1.36D-08. 3 vectors produced by pass 96 Test12= 7.80D-14 1.00D-09 XBig12= 1.67D-14 5.47D-09. 3 vectors produced by pass 97 Test12= 7.80D-14 1.00D-09 XBig12= 5.54D-14 9.95D-09. 3 vectors produced by pass 98 Test12= 7.80D-14 1.00D-09 XBig12= 8.41D-14 1.24D-08. 3 vectors produced by pass 99 Test12= 7.80D-14 1.00D-09 XBig12= 9.12D-14 1.22D-08. 3 vectors produced by pass100 Test12= 7.80D-14 1.00D-09 XBig12= 2.21D-14 6.14D-09. 3 vectors produced by pass101 Test12= 7.80D-14 1.00D-09 XBig12= 3.05D-14 6.77D-09. 3 vectors produced by pass102 Test12= 7.80D-14 1.00D-09 XBig12= 7.58D-14 1.30D-08. 3 vectors produced by pass103 Test12= 7.80D-14 1.00D-09 XBig12= 4.17D-14 8.77D-09. 3 vectors produced by pass104 Test12= 7.80D-14 1.00D-09 XBig12= 6.39D-14 1.06D-08. 3 vectors produced by pass105 Test12= 7.80D-14 1.00D-09 XBig12= 3.03D-14 7.65D-09. 3 vectors produced by pass106 Test12= 7.80D-14 1.00D-09 XBig12= 5.19D-14 8.62D-09. 3 vectors produced by pass107 Test12= 7.80D-14 1.00D-09 XBig12= 6.01D-14 1.24D-08. 3 vectors produced by pass108 Test12= 7.80D-14 1.00D-09 XBig12= 8.45D-14 1.35D-08. 3 vectors produced by pass109 Test12= 7.80D-14 1.00D-09 XBig12= 4.77D-14 1.18D-08. 3 vectors produced by pass110 Test12= 7.80D-14 1.00D-09 XBig12= 3.66D-14 9.08D-09. 3 vectors produced by pass111 Test12= 7.80D-14 1.00D-09 XBig12= 5.61D-14 1.04D-08. 3 vectors produced by pass112 Test12= 7.80D-14 1.00D-09 XBig12= 2.10D-14 6.95D-09. 3 vectors produced by pass113 Test12= 7.80D-14 1.00D-09 XBig12= 2.52D-14 6.84D-09. 3 vectors produced by pass114 Test12= 7.80D-14 1.00D-09 XBig12= 6.22D-14 9.29D-09. 3 vectors produced by pass115 Test12= 7.80D-14 1.00D-09 XBig12= 5.67D-14 1.04D-08. 3 vectors produced by pass116 Test12= 7.80D-14 1.00D-09 XBig12= 5.84D-14 9.73D-09. 3 vectors produced by pass117 Test12= 7.80D-14 1.00D-09 XBig12= 2.24D-14 6.39D-09. 3 vectors produced by pass118 Test12= 7.80D-14 1.00D-09 XBig12= 3.82D-14 7.82D-09. 3 vectors produced by pass119 Test12= 7.80D-14 1.00D-09 XBig12= 4.55D-14 8.58D-09. 3 vectors produced by pass120 Test12= 7.80D-14 1.00D-09 XBig12= 6.88D-14 1.22D-08. 3 vectors produced by pass121 Test12= 7.80D-14 1.00D-09 XBig12= 2.46D-14 6.16D-09. 3 vectors produced by pass122 Test12= 7.80D-14 1.00D-09 XBig12= 7.65D-14 1.12D-08. 3 vectors produced by pass123 Test12= 7.80D-14 1.00D-09 XBig12= 2.86D-14 7.10D-09. 3 vectors produced by pass124 Test12= 7.80D-14 1.00D-09 XBig12= 5.12D-14 9.41D-09. 3 vectors produced by pass125 Test12= 7.80D-14 1.00D-09 XBig12= 9.51D-14 1.18D-08. 3 vectors produced by pass126 Test12= 7.80D-14 1.00D-09 XBig12= 4.35D-14 8.85D-09. 3 vectors produced by pass127 Test12= 7.80D-14 1.00D-09 XBig12= 7.67D-14 1.18D-08. 3 vectors produced by pass128 Test12= 7.80D-14 1.00D-09 XBig12= 4.32D-14 1.03D-08. 3 vectors produced by pass129 Test12= 7.80D-14 1.00D-09 XBig12= 4.25D-14 9.15D-09. 3 vectors produced by pass130 Test12= 7.80D-14 1.00D-09 XBig12= 4.24D-14 9.15D-09. 3 vectors produced by pass131 Test12= 7.80D-14 1.00D-09 XBig12= 7.89D-14 1.18D-08. 3 vectors produced by pass132 Test12= 7.80D-14 1.00D-09 XBig12= 4.45D-14 9.12D-09. 3 vectors produced by pass133 Test12= 7.80D-14 1.00D-09 XBig12= 3.60D-14 9.01D-09. 3 vectors produced by pass134 Test12= 7.80D-14 1.00D-09 XBig12= 2.66D-14 7.48D-09. 3 vectors produced by pass135 Test12= 7.80D-14 1.00D-09 XBig12= 3.93D-14 7.96D-09. 3 vectors produced by pass136 Test12= 7.80D-14 1.00D-09 XBig12= 3.74D-14 7.71D-09. 3 vectors produced by pass137 Test12= 7.80D-14 1.00D-09 XBig12= 4.08D-14 8.37D-09. 3 vectors produced by pass138 Test12= 7.80D-14 1.00D-09 XBig12= 4.28D-14 8.87D-09. 3 vectors produced by pass139 Test12= 7.80D-14 1.00D-09 XBig12= 3.88D-14 1.03D-08. 3 vectors produced by pass140 Test12= 7.80D-14 1.00D-09 XBig12= 2.17D-14 6.41D-09. 3 vectors produced by pass141 Test12= 7.80D-14 1.00D-09 XBig12= 6.07D-14 9.24D-09. 3 vectors produced by pass142 Test12= 7.80D-14 1.00D-09 XBig12= 2.41D-14 6.47D-09. 3 vectors produced by pass143 Test12= 7.80D-14 1.00D-09 XBig12= 4.55D-14 8.26D-09. 3 vectors produced by pass144 Test12= 7.80D-14 1.00D-09 XBig12= 2.82D-14 7.72D-09. 3 vectors produced by pass145 Test12= 7.80D-14 1.00D-09 XBig12= 8.52D-14 1.17D-08. 3 vectors produced by pass146 Test12= 7.80D-14 1.00D-09 XBig12= 5.63D-14 9.94D-09. 3 vectors produced by pass147 Test12= 7.80D-14 1.00D-09 XBig12= 5.34D-14 1.12D-08. 3 vectors produced by pass148 Test12= 7.80D-14 1.00D-09 XBig12= 7.37D-14 1.34D-08. 3 vectors produced by pass149 Test12= 7.80D-14 1.00D-09 XBig12= 8.31D-14 1.32D-08. 3 vectors produced by pass150 Test12= 7.80D-14 1.00D-09 XBig12= 3.50D-14 6.70D-09. 3 vectors produced by pass151 Test12= 7.80D-14 1.00D-09 XBig12= 4.45D-14 7.74D-09. 3 vectors produced by pass152 Test12= 7.80D-14 1.00D-09 XBig12= 3.02D-14 7.09D-09. 3 vectors produced by pass153 Test12= 7.80D-14 1.00D-09 XBig12= 3.80D-14 9.02D-09. 3 vectors produced by pass154 Test12= 7.80D-14 1.00D-09 XBig12= 6.50D-14 1.03D-08. 3 vectors produced by pass155 Test12= 7.80D-14 1.00D-09 XBig12= 2.50D-14 6.09D-09. 3 vectors produced by pass156 Test12= 7.80D-14 1.00D-09 XBig12= 7.28D-14 1.07D-08. 3 vectors produced by pass157 Test12= 7.80D-14 1.00D-09 XBig12= 5.27D-14 1.06D-08. 3 vectors produced by pass158 Test12= 7.80D-14 1.00D-09 XBig12= 5.48D-14 8.95D-09. 3 vectors produced by pass159 Test12= 7.80D-14 1.00D-09 XBig12= 5.59D-14 9.30D-09. 3 vectors produced by pass160 Test12= 7.80D-14 1.00D-09 XBig12= 2.56D-14 6.25D-09. 3 vectors produced by pass161 Test12= 7.80D-14 1.00D-09 XBig12= 3.06D-14 7.11D-09. 2 vectors produced by pass162 Test12= 7.80D-14 1.00D-09 XBig12= 1.02D-14 3.92D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 1407 with 147 vectors. Isotropic polarizability for W= 0.000000 412.99 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 -- -88.89911 -24.71408 -24.70762 -19.13476 -14.42344 Alpha occ. eigenvalues -- -14.36238 -14.32985 -14.32640 -14.32621 -10.28684 Alpha occ. eigenvalues -- -10.28261 -10.27462 -10.25828 -10.25676 -10.24043 Alpha occ. eigenvalues -- -10.24006 -10.23153 -10.22862 -10.22677 -10.21975 Alpha occ. eigenvalues -- -10.21613 -10.21327 -10.21009 -10.20685 -10.20581 Alpha occ. eigenvalues -- -10.20438 -10.20260 -10.19958 -10.19749 -10.19511 Alpha occ. eigenvalues -- -10.17007 -7.98537 -5.94795 -5.94432 -5.94177 Alpha occ. eigenvalues -- -1.25136 -1.24587 -1.10568 -1.04920 -0.98708 Alpha occ. eigenvalues -- -0.92842 -0.92835 -0.89481 -0.89017 -0.86808 Alpha occ. eigenvalues -- -0.83669 -0.81835 -0.81101 -0.78618 -0.78003 Alpha occ. eigenvalues -- -0.77651 -0.75911 -0.74058 -0.68615 -0.67011 Alpha occ. eigenvalues -- -0.65438 -0.65187 -0.65150 -0.63957 -0.62160 Alpha occ. eigenvalues -- -0.61539 -0.60127 -0.58366 -0.57268 -0.56070 Alpha occ. eigenvalues -- -0.55536 -0.54908 -0.53721 -0.52900 -0.51453 Alpha occ. eigenvalues -- -0.51089 -0.50070 -0.49261 -0.48898 -0.48497 Alpha occ. eigenvalues -- -0.47868 -0.47136 -0.46634 -0.46185 -0.45477 Alpha occ. eigenvalues -- -0.45316 -0.44910 -0.44673 -0.44290 -0.43910 Alpha occ. eigenvalues -- -0.42715 -0.41648 -0.41433 -0.40898 -0.40288 Alpha occ. eigenvalues -- -0.39419 -0.38858 -0.38504 -0.38264 -0.37934 Alpha occ. eigenvalues -- -0.37767 -0.37535 -0.37215 -0.36560 -0.36179 Alpha occ. eigenvalues -- -0.35030 -0.34153 -0.31847 -0.30918 -0.30760 Alpha occ. eigenvalues -- -0.30507 -0.29669 -0.29110 -0.28723 -0.28299 Alpha occ. eigenvalues -- -0.28021 -0.26795 -0.24164 Alpha virt. eigenvalues -- -0.07987 -0.04878 -0.03901 -0.03305 -0.02727 Alpha virt. eigenvalues -- -0.02527 -0.01290 -0.01102 -0.00106 0.00173 Alpha virt. eigenvalues -- 0.00623 0.00712 0.01176 0.01365 0.01451 Alpha virt. eigenvalues -- 0.01632 0.02111 0.02345 0.02459 0.02508 Alpha virt. eigenvalues -- 0.03081 0.03234 0.03912 0.04360 0.04475 Alpha virt. eigenvalues -- 0.04735 0.04934 0.05057 0.05230 0.05944 Alpha virt. eigenvalues -- 0.06294 0.06669 0.06694 0.07303 0.07415 Alpha virt. eigenvalues -- 0.07657 0.07785 0.08072 0.08526 0.08760 Alpha virt. eigenvalues -- 0.09032 0.09199 0.09451 0.09753 0.10307 Alpha virt. eigenvalues -- 0.10439 0.10454 0.10719 0.11018 0.11184 Alpha virt. eigenvalues -- 0.11343 0.11650 0.11767 0.11909 0.12127 Alpha virt. eigenvalues -- 0.12365 0.12459 0.12532 0.12675 0.12814 Alpha virt. eigenvalues -- 0.12880 0.13097 0.13245 0.13501 0.13763 Alpha virt. eigenvalues -- 0.13796 0.13981 0.14272 0.14382 0.14565 Alpha virt. eigenvalues -- 0.14839 0.15085 0.15288 0.15548 0.15775 Alpha virt. eigenvalues -- 0.15987 0.16172 0.16360 0.16614 0.16692 Alpha virt. eigenvalues -- 0.16756 0.17170 0.17337 0.17516 0.17678 Alpha virt. eigenvalues -- 0.17873 0.18087 0.18298 0.18566 0.18974 Alpha virt. eigenvalues -- 0.19192 0.19239 0.19502 0.19685 0.19725 Alpha virt. eigenvalues -- 0.20342 0.20493 0.20731 0.20903 0.21205 Alpha virt. eigenvalues -- 0.21463 0.21517 0.22170 0.22446 0.22548 Alpha virt. eigenvalues -- 0.22726 0.22829 0.23097 0.23301 0.23676 Alpha virt. eigenvalues -- 0.23886 0.24039 0.24170 0.24474 0.24557 Alpha virt. eigenvalues -- 0.24730 0.25217 0.25556 0.25718 0.25740 Alpha virt. eigenvalues -- 0.25986 0.26183 0.26348 0.26409 0.26773 Alpha virt. eigenvalues -- 0.27014 0.27170 0.27520 0.27683 0.27949 Alpha virt. eigenvalues -- 0.28024 0.28197 0.28403 0.28805 0.29068 Alpha virt. eigenvalues -- 0.29273 0.29555 0.29616 0.30034 0.30416 Alpha virt. eigenvalues -- 0.30598 0.30787 0.31030 0.31278 0.31346 Alpha virt. eigenvalues -- 0.31819 0.32073 0.32496 0.32656 0.33046 Alpha virt. eigenvalues -- 0.33136 0.33455 0.33703 0.34306 0.34445 Alpha virt. eigenvalues -- 0.34780 0.34875 0.35201 0.35867 0.35963 Alpha virt. eigenvalues -- 0.36324 0.36519 0.36721 0.36812 0.37453 Alpha virt. eigenvalues -- 0.38053 0.38115 0.38636 0.39012 0.39369 Alpha virt. eigenvalues -- 0.39974 0.40169 0.40554 0.40845 0.41341 Alpha virt. eigenvalues -- 0.41476 0.41740 0.41952 0.42765 0.43143 Alpha virt. eigenvalues -- 0.43554 0.43793 0.44202 0.44293 0.44880 Alpha virt. eigenvalues -- 0.45028 0.45628 0.46607 0.46785 0.47268 Alpha virt. eigenvalues -- 0.47608 0.47922 0.48245 0.49715 0.49872 Alpha virt. eigenvalues -- 0.50493 0.50934 0.51575 0.52712 0.53717 Alpha virt. eigenvalues -- 0.54111 0.54427 0.55228 0.55655 0.55969 Alpha virt. eigenvalues -- 0.56594 0.56979 0.57436 0.57997 0.58295 Alpha virt. eigenvalues -- 0.58579 0.59047 0.59575 0.59811 0.60077 Alpha virt. eigenvalues -- 0.60468 0.60956 0.61682 0.61971 0.62517 Alpha virt. eigenvalues -- 0.63060 0.63192 0.63576 0.63772 0.64124 Alpha virt. eigenvalues -- 0.64397 0.64614 0.65425 0.65608 0.65938 Alpha virt. eigenvalues -- 0.66441 0.67242 0.67877 0.68158 0.68765 Alpha virt. eigenvalues -- 0.69049 0.69234 0.69805 0.70293 0.70378 Alpha virt. eigenvalues -- 0.70774 0.71284 0.71906 0.72255 0.72550 Alpha virt. eigenvalues -- 0.72845 0.73173 0.74011 0.74204 0.75058 Alpha virt. eigenvalues -- 0.75445 0.75812 0.76384 0.76505 0.77097 Alpha virt. eigenvalues -- 0.77320 0.77553 0.78232 0.78640 0.78754 Alpha virt. eigenvalues -- 0.79350 0.80086 0.80438 0.80716 0.81487 Alpha virt. eigenvalues -- 0.82368 0.82413 0.82967 0.83534 0.84506 Alpha virt. eigenvalues -- 0.84616 0.86311 0.86477 0.87256 0.87611 Alpha virt. eigenvalues -- 0.87909 0.88409 0.88629 0.89283 0.89630 Alpha virt. eigenvalues -- 0.89776 0.90082 0.90175 0.90850 0.91355 Alpha virt. eigenvalues -- 0.91827 0.91947 0.92666 0.93232 0.93722 Alpha virt. eigenvalues -- 0.94235 0.94523 0.95076 0.95625 0.95727 Alpha virt. eigenvalues -- 0.96493 0.97019 0.97597 0.97879 0.97949 Alpha virt. eigenvalues -- 0.98685 0.99185 0.99603 1.00642 1.01074 Alpha virt. eigenvalues -- 1.01420 1.01586 1.02546 1.03277 1.03410 Alpha virt. eigenvalues -- 1.03944 1.04806 1.05385 1.05805 1.05955 Alpha virt. eigenvalues -- 1.06273 1.06586 1.07046 1.07973 1.08694 Alpha virt. eigenvalues -- 1.09346 1.10335 1.10512 1.11546 1.12475 Alpha virt. eigenvalues -- 1.13209 1.13909 1.14526 1.15743 1.16460 Alpha virt. eigenvalues -- 1.17561 1.17840 1.18183 1.19092 1.21066 Alpha virt. eigenvalues -- 1.21454 1.23607 1.23741 1.25208 1.27328 Alpha virt. eigenvalues -- 1.27485 1.28012 1.29386 1.29704 1.30289 Alpha virt. eigenvalues -- 1.30640 1.31756 1.32369 1.33659 1.34438 Alpha virt. eigenvalues -- 1.35354 1.36757 1.37483 1.37745 1.39155 Alpha virt. eigenvalues -- 1.39767 1.41372 1.43318 1.44051 1.44274 Alpha virt. eigenvalues -- 1.45033 1.45729 1.46693 1.47467 1.48403 Alpha virt. eigenvalues -- 1.49187 1.49639 1.50060 1.50513 1.50879 Alpha virt. eigenvalues -- 1.51693 1.51882 1.51935 1.52469 1.52981 Alpha virt. eigenvalues -- 1.54004 1.54847 1.55026 1.55454 1.55917 Alpha virt. eigenvalues -- 1.56598 1.57341 1.58128 1.58878 1.59545 Alpha virt. eigenvalues -- 1.60043 1.60536 1.61163 1.61629 1.62025 Alpha virt. eigenvalues -- 1.62833 1.63417 1.64932 1.65385 1.66750 Alpha virt. eigenvalues -- 1.67134 1.67862 1.68197 1.68302 1.68665 Alpha virt. eigenvalues -- 1.69572 1.69809 1.70832 1.71683 1.72375 Alpha virt. eigenvalues -- 1.73139 1.73863 1.74073 1.74578 1.75245 Alpha virt. eigenvalues -- 1.75519 1.75952 1.76200 1.77545 1.78245 Alpha virt. eigenvalues -- 1.78774 1.79302 1.80350 1.81237 1.81894 Alpha virt. eigenvalues -- 1.82848 1.83481 1.84436 1.85828 1.87691 Alpha virt. eigenvalues -- 1.88135 1.89038 1.89201 1.89993 1.90727 Alpha virt. eigenvalues -- 1.91256 1.92084 1.92975 1.93453 1.94224 Alpha virt. eigenvalues -- 1.94980 1.95458 1.95699 1.95979 1.96747 Alpha virt. eigenvalues -- 1.97323 1.98211 1.98719 1.99234 1.99325 Alpha virt. eigenvalues -- 1.99938 2.01139 2.01592 2.03292 2.04758 Alpha virt. eigenvalues -- 2.05079 2.06210 2.07045 2.07937 2.08204 Alpha virt. eigenvalues -- 2.09022 2.09063 2.09756 2.10352 2.11576 Alpha virt. eigenvalues -- 2.11979 2.12460 2.13710 2.14285 2.15156 Alpha virt. eigenvalues -- 2.16419 2.17299 2.19554 2.21014 2.21184 Alpha virt. eigenvalues -- 2.22543 2.23728 2.24790 2.27057 2.28182 Alpha virt. eigenvalues -- 2.28885 2.31217 2.31621 2.32243 2.33454 Alpha virt. eigenvalues -- 2.34185 2.35130 2.35450 2.36175 2.38137 Alpha virt. eigenvalues -- 2.39674 2.41012 2.43370 2.43507 2.44462 Alpha virt. eigenvalues -- 2.44930 2.45655 2.46189 2.46793 2.47361 Alpha virt. eigenvalues -- 2.49397 2.51668 2.52738 2.54955 2.55689 Alpha virt. eigenvalues -- 2.58192 2.59235 2.59939 2.60302 2.60898 Alpha virt. eigenvalues -- 2.62070 2.62311 2.63033 2.63622 2.64186 Alpha virt. eigenvalues -- 2.65527 2.66334 2.67287 2.68539 2.69199 Alpha virt. eigenvalues -- 2.69970 2.71069 2.71161 2.71446 2.72312 Alpha virt. eigenvalues -- 2.72603 2.73543 2.74234 2.74934 2.75787 Alpha virt. eigenvalues -- 2.76351 2.76701 2.77838 2.78879 2.79302 Alpha virt. eigenvalues -- 2.79814 2.80436 2.81044 2.81749 2.82238 Alpha virt. eigenvalues -- 2.82531 2.84038 2.84737 2.85005 2.86020 Alpha virt. eigenvalues -- 2.86336 2.87192 2.88650 2.89738 2.90380 Alpha virt. eigenvalues -- 2.91138 2.91501 2.92535 2.93285 2.95270 Alpha virt. eigenvalues -- 2.95388 2.95961 2.97613 2.97896 2.98343 Alpha virt. eigenvalues -- 2.98804 3.01295 3.02696 3.03776 3.05463 Alpha virt. eigenvalues -- 3.06175 3.07670 3.08315 3.09091 3.10081 Alpha virt. eigenvalues -- 3.11668 3.12975 3.13905 3.14470 3.15276 Alpha virt. eigenvalues -- 3.17088 3.18764 3.19788 3.20294 3.20514 Alpha virt. eigenvalues -- 3.22704 3.25598 3.26133 3.27337 3.29786 Alpha virt. eigenvalues -- 3.33428 3.35378 3.36975 3.39347 3.42835 Alpha virt. eigenvalues -- 3.43370 3.47325 3.50098 3.51846 3.53627 Alpha virt. eigenvalues -- 3.54604 3.55910 3.57261 3.57941 3.61379 Alpha virt. eigenvalues -- 3.63539 3.67350 3.68698 3.71170 3.74190 Alpha virt. eigenvalues -- 3.77250 3.77979 3.78730 3.81375 3.82041 Alpha virt. eigenvalues -- 3.82788 3.84376 3.84569 3.88986 3.90866 Alpha virt. eigenvalues -- 3.91818 3.92569 3.93834 3.95116 3.96684 Alpha virt. eigenvalues -- 3.97500 3.99165 4.00306 4.01538 4.03216 Alpha virt. eigenvalues -- 4.05114 4.06211 4.07751 4.10142 4.11087 Alpha virt. eigenvalues -- 4.12368 4.15596 4.16497 4.19319 4.20530 Alpha virt. eigenvalues -- 4.23794 4.27854 4.33428 4.46923 4.47863 Alpha virt. eigenvalues -- 4.58810 4.61076 4.66240 4.80323 4.81301 Alpha virt. eigenvalues -- 4.82532 4.85720 4.87558 5.07445 5.09443 Alpha virt. eigenvalues -- 5.23715 5.42799 5.49907 5.71558 6.32183 Alpha virt. eigenvalues -- 6.38917 6.43091 6.51735 6.70622 6.79977 Alpha virt. eigenvalues -- 8.06669 17.31263 17.51839 17.54540 23.55515 Alpha virt. eigenvalues -- 23.58777 23.75687 23.77183 23.85860 23.86511 Alpha virt. eigenvalues -- 23.88836 23.89875 23.92413 23.93030 23.93907 Alpha virt. eigenvalues -- 23.94103 23.97339 24.00751 24.00971 24.05847 Alpha virt. eigenvalues -- 24.08347 24.08440 24.09583 24.16171 24.16818 Alpha virt. eigenvalues -- 24.45345 35.47970 35.52611 35.66020 35.67725 Alpha virt. eigenvalues -- 35.88382 50.00679 66.78720 66.82606 189.25611 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 19.880699 -0.005911 0.000016 0.002207 -0.058496 0.500228 2 F -0.005911 8.993665 -0.000814 -0.000116 0.013406 -0.000584 3 F 0.000016 -0.000814 9.161919 -0.000001 -0.000020 0.000000 4 O 0.002207 -0.000116 -0.000001 7.851617 0.032056 0.008431 5 N -0.058496 0.013406 -0.000020 0.032056 7.890529 -0.019632 6 N 0.500228 -0.000584 0.000000 0.008431 -0.019632 7.077840 7 N -0.013874 -0.003495 -0.000069 0.059402 0.224618 -0.005545 8 N -0.000113 0.000056 0.000029 -0.000708 0.041895 -0.000489 9 N 0.000031 -0.000000 0.000000 -0.000000 -0.000000 -0.000006 10 C -0.553931 -0.079039 0.002645 0.667312 -0.677567 -0.193429 11 C 0.254148 -0.051434 0.001432 -0.117624 -0.189611 -0.340283 12 C 0.508345 -0.113134 0.001018 -0.232576 -1.285438 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-0.619943 0.007530 0.075714 -0.055188 0.201603 14 C -0.000609 -0.280426 -0.035594 0.006549 0.375813 0.510771 15 C 0.063969 0.283771 -0.013232 0.174029 -0.020307 -0.159473 16 C -0.000102 0.025458 0.033823 0.042218 0.004687 0.053323 17 C 0.000215 -0.061121 0.089492 -0.075962 0.012793 0.067094 18 C 0.306277 0.288796 -0.071996 -0.099715 0.028426 0.008257 19 C 0.000000 0.403032 -0.017179 -0.037185 -0.006116 -0.044955 20 C 0.000012 0.036964 0.009756 -0.001300 0.003451 -0.056718 21 C -0.000026 -0.001438 -0.026661 0.007032 -0.000187 -0.001984 22 C -0.036443 -0.007230 0.040504 0.048766 -0.001659 -0.001401 23 C -0.000000 -0.006742 0.013166 -0.001933 0.001570 0.045199 24 C -2.245595 0.029718 0.016589 0.000178 0.013458 -0.001704 25 C 0.000007 -0.001740 -0.007231 -0.012469 -0.000022 0.000978 26 C -0.849717 0.029588 0.003952 -0.003404 0.006319 -0.000150 27 C -0.447020 -0.041561 -0.028218 -0.001888 -0.007821 0.001695 28 C 0.765617 0.001978 0.002185 -0.000152 0.001383 -0.000199 29 C -0.476869 -0.010889 -0.012258 -0.000667 -0.015687 0.000695 30 C -11.842320 -0.002285 0.000614 0.000259 0.000009 -0.000175 31 C 23.559214 -0.000338 -0.000054 0.000072 -0.000625 -0.000045 32 H -0.000338 0.766564 -0.010311 -0.012486 0.008342 -0.031241 33 H -0.000054 -0.010311 0.625276 -0.048157 -0.000194 0.004950 34 H 0.000072 -0.012486 -0.048157 0.568243 -0.000663 -0.001307 35 H -0.000625 0.008342 -0.000194 -0.000663 0.485153 -0.032677 36 H -0.000045 -0.031241 0.004950 -0.001307 -0.032677 0.592582 37 H 0.000278 -0.012260 -0.002544 0.001217 -0.026556 -0.042291 38 H 0.000103 -0.008659 0.001252 0.005062 0.003906 -0.003601 39 H -0.000001 -0.000352 0.002682 -0.002831 -0.004186 0.001768 40 H 0.000000 -0.003075 -0.000028 -0.000351 -0.000039 -0.000964 41 H 0.000000 0.001819 -0.000409 0.001121 0.000498 -0.003243 42 H -0.000003 0.002063 -0.001936 -0.018370 0.000036 -0.000373 43 H -0.000092 0.000095 -0.002463 0.002894 -0.000257 0.000186 44 H 0.000001 -0.000190 -0.000449 0.000411 -0.000018 0.000045 45 H 0.045994 0.000290 -0.000870 -0.000375 0.000188 -0.000055 46 H 0.064333 -0.001635 -0.006018 -0.000126 -0.005107 -0.000648 47 H -0.122722 0.000016 0.000034 0.000011 -0.000040 0.000003 48 H -0.124564 0.000099 0.000043 -0.000004 0.000496 0.000057 37 38 39 40 41 42 1 S 0.019274 -0.000231 -0.000200 0.001186 -0.000156 0.004321 2 F -0.000719 -0.000262 0.000988 -0.014597 0.000565 0.000002 3 F 0.000001 -0.000096 0.000939 -0.017902 -0.023254 -0.000098 4 O -0.002025 0.194354 0.021624 -0.000110 -0.000252 0.000196 5 N -0.001355 -0.036429 0.002572 -0.001177 -0.002553 -0.116563 6 N -0.006912 -0.010847 0.002684 -0.000129 -0.000052 0.000137 7 N -0.002489 0.017331 -0.016119 -0.001768 -0.000640 0.000992 8 N 0.000017 0.005878 -0.000729 0.000253 0.000169 -0.058373 9 N -0.000001 0.000000 0.000000 -0.000000 -0.000000 0.000000 10 C -0.176116 0.109858 -0.061451 0.023664 0.045835 -0.020852 11 C 0.024494 -0.061902 0.059507 -0.000125 0.007811 0.005150 12 C 0.021548 -0.117266 -0.001452 0.007221 0.025444 0.051353 13 C -0.039349 0.084171 -0.111799 0.053208 0.001585 -0.020457 14 C 0.424752 0.022997 0.001039 0.006377 0.000060 -0.000773 15 C 0.124244 0.051683 0.022316 -0.009203 0.005034 -0.000809 16 C -0.000328 0.013801 0.051224 -0.278551 -0.013902 0.016180 17 C -0.024429 0.014789 0.346842 0.046773 -0.002695 -0.005836 18 C -0.016399 -0.046973 0.006323 -0.000841 -0.000242 0.003765 19 C 0.015837 -0.024380 0.107056 0.771402 -0.082781 0.007652 20 C 0.002558 0.035252 -0.145208 -0.045308 0.556379 -0.001596 21 C 0.000753 -0.000163 0.009197 -0.001209 -0.000190 0.444984 22 C -0.015643 0.008249 -0.001292 -0.000350 0.000083 -0.001637 23 C -0.005559 0.013734 0.022195 -0.290364 -0.226757 0.005607 24 C -0.004912 -0.009048 -0.000866 -0.000029 0.000002 -0.000217 25 C -0.000137 -0.011303 0.002451 0.000013 -0.002238 0.027508 26 C -0.003185 -0.002356 0.000024 -0.000025 -0.000005 0.000040 27 C 0.012647 0.003101 0.001077 0.000056 0.000005 0.000019 28 C -0.000526 -0.000343 -0.000044 -0.000001 -0.000001 -0.000013 29 C 0.005414 0.000794 0.000897 0.000011 0.000000 -0.000004 30 C 0.001092 0.001163 -0.000014 0.000000 0.000002 -0.000021 31 C 0.000278 0.000103 -0.000001 0.000000 0.000000 -0.000003 32 H -0.012260 -0.008659 -0.000352 -0.003075 0.001819 0.002063 33 H -0.002544 0.001252 0.002682 -0.000028 -0.000409 -0.001936 34 H 0.001217 0.005062 -0.002831 -0.000351 0.001121 -0.018370 35 H -0.026556 0.003906 -0.004186 -0.000039 0.000498 0.000036 36 H -0.042291 -0.003601 0.001768 -0.000964 -0.003243 -0.000373 37 H 0.556905 -0.001185 0.001420 0.000236 0.000161 -0.000039 38 H -0.001185 0.431446 -0.009541 0.000002 0.000780 0.000538 39 H 0.001420 -0.009541 0.491636 0.002244 -0.018919 0.000710 40 H 0.000236 0.000002 0.002244 0.491874 -0.001971 -0.000352 41 H 0.000161 0.000780 -0.018919 -0.001971 0.490621 -0.000320 42 H -0.000039 0.000538 0.000710 -0.000352 -0.000320 0.479859 43 H -0.001068 0.000035 -0.000027 -0.000011 0.000001 -0.000039 44 H 0.000017 -0.001176 0.000079 0.000008 -0.000100 0.000313 45 H 0.000260 0.000032 0.000009 0.000000 -0.000000 0.000008 46 H 0.002146 -0.004734 0.000538 -0.000000 -0.000030 0.000033 47 H -0.000023 -0.000018 -0.000000 -0.000000 0.000000 -0.000000 48 H -0.000120 0.000145 -0.000009 -0.000000 0.000000 0.000000 43 44 45 46 47 48 1 S -0.138570 -0.000024 0.045741 0.015352 -0.002535 -0.000823 2 F -0.000042 0.000029 0.000001 -0.000025 0.000000 0.000000 3 F -0.000000 0.000002 -0.000000 0.000000 0.000000 -0.000000 4 O -0.000263 -0.000985 0.000029 0.001973 -0.000002 -0.000133 5 N -0.000886 -0.000668 -0.000111 -0.001201 0.000004 -0.000045 6 N -0.009177 0.000100 0.002210 0.037791 -0.000111 -0.001506 7 N 0.000081 -0.066554 0.000052 -0.001625 -0.000003 0.000026 8 N 0.000010 -0.068380 -0.000004 -0.000030 0.000000 -0.000000 9 N 0.000018 -0.000000 -0.000634 -0.001058 0.001632 0.002651 10 C 0.005998 0.020055 0.003586 0.010141 -0.000081 0.000489 11 C -0.020123 0.001896 0.000463 -0.008433 0.000069 0.001055 12 C -0.001915 -0.012260 -0.001230 0.002708 0.000052 -0.000550 13 C 0.005041 0.001270 -0.000055 -0.006167 0.000009 0.000138 14 C 0.002978 0.000531 -0.000396 -0.000686 0.000016 0.000819 15 C 0.163208 -0.000254 -0.050494 -0.007100 0.003463 -0.003243 16 C 0.000100 -0.002417 0.000050 -0.006135 -0.000001 0.000093 17 C -0.001820 -0.004240 0.000123 0.005727 -0.000004 -0.000243 18 C -0.183239 0.000340 0.012007 -0.042281 -0.008138 0.001975 19 C -0.000610 0.000284 0.000017 0.000052 0.000000 0.000003 20 C -0.000156 -0.002533 -0.000008 0.001362 0.000000 -0.000052 21 C -0.000693 0.027369 0.000034 0.000169 -0.000001 -0.000005 22 C 0.571685 -0.000036 -0.073778 0.010652 0.021801 0.000650 23 C 0.000066 -0.000181 -0.000002 -0.000111 -0.000000 -0.000000 24 C -0.033134 0.000156 -0.029296 -0.217923 0.047829 0.089549 25 C 0.000030 0.438419 0.000007 0.000093 0.000000 0.000006 26 C -0.006303 0.000018 0.394358 -0.033137 -0.013471 0.028766 27 C -0.062926 -0.000093 0.008049 0.424084 0.014292 0.016301 28 C -0.025977 0.000007 0.094326 -0.046284 0.242016 0.063860 29 C -0.009554 -0.000097 -0.042961 0.230971 0.076931 0.209065 30 C -0.004513 -0.000006 -0.030845 -0.059929 0.028565 0.001212 31 C -0.000092 0.000001 0.045994 0.064333 -0.122722 -0.124564 32 H 0.000095 -0.000190 0.000290 -0.001635 0.000016 0.000099 33 H -0.002463 -0.000449 -0.000870 -0.006018 0.000034 0.000043 34 H 0.002894 0.000411 -0.000375 -0.000126 0.000011 -0.000004 35 H -0.000257 -0.000018 0.000188 -0.005107 -0.000040 0.000496 36 H 0.000186 0.000045 -0.000055 -0.000648 0.000003 0.000057 37 H -0.001068 0.000017 0.000260 0.002146 -0.000023 -0.000120 38 H 0.000035 -0.001176 0.000032 -0.004734 -0.000018 0.000145 39 H -0.000027 0.000079 0.000009 0.000538 -0.000000 -0.000009 40 H -0.000011 0.000008 0.000000 -0.000000 -0.000000 -0.000000 41 H 0.000001 -0.000100 -0.000000 -0.000030 0.000000 0.000000 42 H -0.000039 0.000313 0.000008 0.000033 -0.000000 0.000000 43 H 0.430381 -0.000001 -0.022415 0.001156 0.004769 -0.000236 44 H -0.000001 0.468604 -0.000000 0.000009 0.000000 0.000001 45 H -0.022415 -0.000000 0.582476 -0.007089 -0.034226 0.003845 46 H 0.001156 0.000009 -0.007089 0.537580 0.004000 -0.032619 47 H 0.004769 0.000000 -0.034226 0.004000 0.504155 -0.004445 48 H -0.000236 0.000001 0.003845 -0.032619 -0.004445 0.506493 Mulliken charges: 1 1 S -0.133388 2 F -0.119082 3 F -0.177689 4 O -0.178618 5 N 0.185287 6 N 0.329491 7 N -0.159369 8 N -0.200757 9 N -0.235680 10 C 1.011161 11 C 0.036677 12 C -1.163567 13 C 0.831159 14 C -0.897816 15 C 0.299912 16 C -1.333969 17 C 0.035674 18 C -0.168430 19 C 0.302309 20 C -0.174444 21 C -0.012804 22 C -0.124682 23 C -0.821392 24 C 1.108423 25 C -0.090902 26 C -0.508612 27 C -0.231724 28 C -0.726440 29 C -0.747896 30 C 2.045017 31 C -1.825376 32 H 0.253953 33 H 0.326501 34 H 0.252939 35 H 0.192748 36 H 0.146186 37 H 0.170901 38 H 0.330057 39 H 0.215003 40 H 0.263953 41 H 0.242737 42 H 0.197213 43 H 0.337777 44 H 0.200697 45 H 0.100689 46 H 0.139263 47 H 0.236154 48 H 0.240758 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.133388 2 F -0.119082 3 F -0.177689 4 O 0.151438 5 N 0.185287 6 N 0.329491 7 N -0.159369 8 N -0.200757 9 N -0.235680 10 C 1.011161 11 C 0.290630 12 C -0.584127 13 C 0.831159 14 C -0.387982 15 C 0.299912 16 C -1.333969 17 C 0.250676 18 C -0.168430 19 C 0.566261 20 C 0.068293 21 C 0.184409 22 C 0.213095 23 C -0.821392 24 C 1.108423 25 C 0.109795 26 C -0.407923 27 C -0.092461 28 C -0.490286 29 C -0.507138 30 C 2.045017 31 C -1.825376 APT charges: 1 1 S -0.193838 2 F -0.687079 3 F -0.760971 4 O -0.867658 5 N -0.357528 6 N -0.657203 7 N -0.434440 8 N -0.623006 9 N -0.661891 10 C 0.677820 11 C 0.073203 12 C 0.316528 13 C -0.234691 14 C 0.002891 15 C 0.471144 16 C 0.741624 17 C 0.026606 18 C 0.091372 19 C -0.262982 20 C -0.198775 21 C 0.410208 22 C -0.035044 23 C 0.868125 24 C 0.410619 25 C 0.328724 26 C -0.235885 27 C -0.256512 28 C 0.082106 29 C 0.111177 30 C -0.183796 31 C 0.568993 32 H 0.004996 33 H -0.015625 34 H 0.052562 35 H 0.027127 36 H -0.012583 37 H -0.013556 38 H 0.482934 39 H 0.113997 40 H 0.114723 41 H 0.084239 42 H 0.118158 43 H 0.119745 44 H 0.088365 45 H 0.063996 46 H 0.106203 47 H 0.067942 48 H 0.066936 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S -0.193838 2 F -0.687079 3 F -0.760971 4 O -0.384724 5 N -0.357528 6 N -0.657203 7 N -0.434440 8 N -0.623006 9 N -0.661891 10 C 0.677820 11 C 0.078199 12 C 0.353465 13 C -0.234691 14 C 0.003879 15 C 0.471144 16 C 0.741624 17 C 0.140603 18 C 0.091372 19 C -0.148259 20 C -0.114536 21 C 0.528367 22 C 0.084700 23 C 0.868125 24 C 0.410619 25 C 0.417089 26 C -0.171889 27 C -0.150309 28 C 0.150048 29 C 0.178114 30 C -0.183796 31 C 0.568993 Electronic spatial extent (au): = 17681.0810 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.1448 Y= -3.5207 Z= 5.2943 Tot= 8.1789 Quadrupole moment (field-independent basis, Debye-Ang): XX= -266.6729 YY= -196.5492 ZZ= -171.6035 XY= -5.6664 XZ= 26.6928 YZ= -6.6292 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -55.0643 YY= 15.0593 ZZ= 40.0050 XY= -5.6664 XZ= 26.6928 YZ= -6.6292 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -625.7346 YYY= 0.6543 ZZZ= -38.3618 XYY= 19.4572 XXY= -140.2630 XXZ= 237.5014 XZZ= -25.4810 YZZ= 14.9983 YYZ= -39.8599 XYZ= 27.5631 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -27667.5401 YYYY= -3236.1722 ZZZZ= -1994.1480 XXXY= -829.9369 XXXZ= 1677.2468 YYYX= 391.1194 YYYZ= -10.7438 ZZZX= 47.5443 ZZZY= 126.2753 XXYY= -4127.7615 XXZZ= -3557.1357 YYZZ= -863.6015 XXYZ= 50.6359 YYXZ= 70.0865 ZZXY= -50.8321 N-N= 3.073706239268D+03 E-N=-1.035529535186D+04 KE= 1.789688331590D+03 Exact polarizability: 541.190 43.307 298.531 -40.777 -49.881 399.241 Approx polarizability: 608.320 53.268 350.536 -57.459 -76.269 533.926 D2PCM: C-PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -5.1286 -0.0015 -0.0012 -0.0004 3.0805 5.6192 Low frequencies --- 9.9388 12.1427 23.7305 Diagonal vibrational polarizability: 67.4103813 207.1806532 82.5303688 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 -- 9.3059 12.0471 23.6005 Red. masses -- 3.6982 9.7314 7.9096 Frc consts -- 0.0002 0.0008 0.0026 IR Inten -- 0.0178 0.7469 0.5622 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.02 -0.02 0.02 0.18 0.05 -0.03 0.03 -0.10 2 9 0.01 -0.02 -0.01 -0.05 -0.06 -0.04 0.11 0.00 0.02 3 9 -0.00 0.02 -0.00 0.07 -0.11 -0.18 -0.06 -0.07 0.21 4 8 -0.00 0.01 -0.00 0.02 0.11 0.09 -0.07 0.06 -0.11 5 7 0.00 -0.01 0.02 -0.12 0.01 0.10 -0.04 0.02 -0.05 6 7 0.00 0.00 -0.01 0.03 0.05 0.02 0.03 0.06 -0.08 7 7 -0.00 0.01 0.03 -0.12 0.05 0.13 -0.13 0.02 -0.07 8 7 0.00 -0.01 0.04 -0.19 -0.04 0.12 -0.10 -0.03 0.03 9 7 0.01 -0.02 -0.01 0.07 -0.26 -0.13 0.16 -0.14 0.18 10 6 0.00 0.00 -0.00 -0.01 0.06 0.05 -0.01 0.04 -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 0.01 -0.08 0.03 0.09 0.02 0.04 -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 0.09 -0.16 15 6 0.00 -0.01 -0.01 0.02 0.09 0.04 0.01 0.05 -0.11 16 6 0.00 -0.00 -0.01 -0.01 -0.04 -0.05 0.04 -0.01 0.04 17 6 -0.00 0.02 -0.00 0.05 0.04 -0.02 -0.10 -0.00 0.02 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 -0.01 0.01 -0.08 -0.11 0.03 -0.03 0.11 20 6 -0.00 0.02 0.00 0.07 -0.00 -0.08 -0.11 -0.03 0.09 21 6 0.00 -0.01 0.03 -0.16 -0.04 0.10 -0.02 -0.02 0.01 22 6 -0.01 -0.01 -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 -0.04 0.14 24 6 -0.00 0.01 0.00 0.03 0.01 -0.01 0.03 0.02 -0.00 25 6 -0.00 0.00 0.04 -0.16 0.02 0.14 -0.17 -0.01 -0.02 26 6 -0.04 0.24 0.07 0.05 -0.03 -0.03 0.01 -0.03 0.04 27 6 0.04 -0.21 -0.07 0.03 -0.01 -0.02 0.09 0.03 0.01 28 6 -0.04 0.23 0.07 0.06 -0.10 -0.06 0.04 -0.06 0.08 29 6 0.04 -0.22 -0.07 0.04 -0.08 -0.05 0.12 -0.01 0.05 30 6 0.00 -0.00 -0.00 0.05 -0.13 -0.07 0.10 -0.06 0.09 31 6 0.00 -0.01 -0.00 0.06 -0.20 -0.10 0.13 -0.10 0.13 32 1 0.00 -0.01 -0.03 0.03 0.05 0.04 0.03 0.00 -0.15 33 1 0.00 -0.01 0.01 -0.09 0.07 0.12 0.02 0.07 -0.15 34 1 0.00 -0.02 0.00 -0.09 -0.01 0.06 0.09 0.02 -0.07 35 1 0.01 0.02 -0.02 0.02 0.11 0.03 0.06 0.13 -0.14 36 1 0.00 0.02 -0.03 0.05 0.05 0.04 0.06 0.09 -0.18 37 1 0.00 0.01 -0.04 0.08 0.09 0.02 0.06 0.08 -0.19 38 1 -0.00 0.02 0.01 -0.02 0.10 0.11 -0.11 0.05 -0.11 39 1 -0.01 0.03 0.00 0.07 0.08 0.01 -0.15 0.01 -0.02 40 1 0.00 -0.01 -0.01 -0.00 -0.13 -0.14 0.08 -0.04 0.15 41 1 -0.01 0.04 0.00 0.11 0.01 -0.09 -0.17 -0.03 0.11 42 1 0.00 -0.02 0.03 -0.16 -0.08 0.08 0.06 -0.03 0.04 43 1 -0.01 -0.04 -0.01 0.02 0.19 0.03 -0.05 0.01 -0.04 44 1 -0.00 0.01 0.05 -0.17 0.04 0.16 -0.24 -0.01 -0.02 45 1 -0.07 0.43 0.14 0.05 -0.02 -0.03 -0.04 -0.04 0.03 46 1 0.07 -0.38 -0.12 0.02 0.02 -0.01 0.11 0.07 -0.02 47 1 -0.07 0.41 0.13 0.06 -0.14 -0.08 0.02 -0.10 0.11 48 1 0.07 -0.40 -0.13 0.04 -0.10 -0.06 0.17 0.00 0.06 4 5 6 A A A Frequencies -- 36.0439 41.2523 48.2506 Red. masses -- 9.8736 7.0516 7.6386 Frc consts -- 0.0076 0.0071 0.0105 IR Inten -- 0.1669 1.8972 0.2948 Atom AN X Y Z X Y Z X Y Z 1 16 0.04 0.05 0.04 0.04 -0.13 -0.01 -0.07 0.22 0.03 2 9 0.03 -0.12 -0.03 -0.04 0.30 0.05 -0.02 0.06 -0.02 3 9 -0.05 0.40 0.05 0.05 -0.01 -0.05 -0.02 0.07 -0.01 4 8 0.06 -0.08 0.01 0.04 0.02 -0.00 0.01 -0.08 -0.05 5 7 -0.05 -0.09 -0.02 -0.03 0.02 0.01 0.04 -0.08 0.01 6 7 0.04 -0.05 0.01 0.01 0.02 0.02 0.01 -0.14 -0.06 7 7 -0.09 -0.10 -0.04 -0.21 -0.03 -0.07 -0.10 -0.11 -0.04 8 7 -0.23 -0.22 -0.12 -0.12 -0.05 0.08 0.18 0.02 0.25 9 7 0.01 0.04 -0.02 -0.01 0.06 -0.01 -0.02 0.09 0.06 10 6 0.04 -0.07 0.01 0.03 0.04 0.00 0.01 -0.07 -0.05 11 6 0.04 -0.06 0.03 0.00 0.03 0.03 0.00 -0.08 -0.05 12 6 0.01 -0.05 -0.00 0.05 0.06 -0.01 0.05 -0.08 -0.05 13 6 0.04 -0.04 -0.00 0.03 0.04 -0.00 0.01 -0.05 -0.04 14 6 0.05 -0.08 0.04 -0.02 0.00 0.05 0.01 -0.08 -0.05 15 6 0.04 -0.03 0.03 0.01 -0.00 0.02 -0.01 -0.05 -0.04 16 6 0.02 -0.02 -0.01 -0.00 0.17 0.02 -0.01 0.02 -0.02 17 6 0.03 0.07 0.02 0.08 -0.10 -0.04 0.02 -0.10 -0.05 18 6 0.04 -0.00 0.02 0.03 -0.06 -0.00 -0.02 0.01 -0.02 19 6 -0.01 0.11 0.01 0.00 0.16 0.00 -0.02 0.06 -0.01 20 6 0.00 0.20 0.03 0.09 -0.13 -0.06 0.01 -0.07 -0.05 21 6 -0.13 -0.17 -0.07 0.02 0.00 0.10 0.21 -0.00 0.19 22 6 0.04 0.06 0.03 0.05 -0.15 -0.02 -0.07 0.22 0.02 23 6 -0.02 0.24 0.03 0.05 0.01 -0.04 -0.01 0.02 -0.02 24 6 0.04 -0.00 0.01 0.02 -0.05 -0.00 -0.01 -0.03 -0.03 25 6 -0.20 -0.18 -0.09 -0.26 -0.07 -0.02 -0.01 -0.05 0.10 26 6 0.04 -0.00 -0.00 0.02 -0.03 -0.00 -0.02 -0.03 -0.02 27 6 0.03 -0.00 0.01 0.01 -0.05 -0.00 -0.00 -0.03 -0.03 28 6 0.04 0.01 -0.01 0.02 -0.00 -0.01 -0.02 -0.01 -0.00 29 6 0.02 0.01 -0.00 0.00 -0.03 -0.01 -0.00 -0.02 -0.01 30 6 0.03 0.01 -0.01 0.01 -0.00 -0.01 -0.01 0.00 0.00 31 6 0.02 0.03 -0.01 -0.00 0.03 -0.01 -0.01 0.04 0.03 32 1 0.05 -0.05 0.04 -0.01 0.07 0.04 -0.01 -0.08 -0.05 33 1 0.00 -0.00 -0.01 0.05 0.10 -0.08 0.06 -0.09 -0.10 34 1 0.03 -0.06 0.00 0.12 0.05 0.01 0.10 -0.09 -0.03 35 1 0.05 -0.09 0.04 -0.02 -0.03 0.04 0.02 -0.08 -0.04 36 1 0.05 -0.08 0.04 -0.03 0.00 0.07 0.01 -0.08 -0.06 37 1 0.04 -0.07 0.06 -0.03 0.00 0.08 0.00 -0.08 -0.04 38 1 0.03 -0.08 -0.01 -0.05 -0.00 -0.06 -0.04 -0.09 -0.08 39 1 0.04 0.06 0.02 0.11 -0.20 -0.06 0.03 -0.16 -0.07 40 1 -0.02 0.13 0.00 -0.03 0.26 0.02 -0.04 0.13 0.00 41 1 -0.01 0.30 0.05 0.12 -0.24 -0.09 0.02 -0.10 -0.05 42 1 -0.12 -0.18 -0.07 0.16 0.03 0.17 0.35 0.03 0.27 43 1 0.03 0.11 0.04 0.07 -0.23 -0.04 -0.10 0.38 0.06 44 1 -0.25 -0.20 -0.12 -0.39 -0.11 -0.07 -0.09 -0.05 0.10 45 1 0.05 -0.01 -0.00 0.03 -0.02 -0.00 -0.03 -0.05 -0.02 46 1 0.02 -0.01 0.01 0.01 -0.06 -0.00 0.00 -0.04 -0.04 47 1 0.04 0.01 -0.01 0.02 0.01 -0.01 -0.02 -0.01 0.01 48 1 0.01 0.01 0.00 -0.00 -0.02 -0.01 0.01 -0.01 -0.01 7 8 9 A A A Frequencies -- 55.3167 68.4629 71.6589 Red. masses -- 9.0918 6.1210 7.2619 Frc consts -- 0.0164 0.0169 0.0220 IR Inten -- 0.9840 0.6216 0.3524 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.14 0.01 -0.00 0.03 -0.04 0.12 -0.03 -0.03 2 9 -0.01 0.01 0.03 -0.06 0.19 0.06 -0.15 -0.06 0.02 3 9 0.02 -0.09 0.00 -0.02 0.03 0.02 -0.09 0.09 -0.06 4 8 -0.01 0.05 0.04 -0.02 -0.01 -0.00 -0.07 -0.05 0.06 5 7 -0.02 0.05 0.02 0.04 -0.05 0.05 -0.08 -0.01 -0.00 6 7 0.02 -0.14 -0.07 -0.01 -0.02 -0.05 -0.01 0.08 -0.05 7 7 0.06 0.08 0.05 0.22 0.07 0.18 -0.07 -0.07 -0.03 8 7 -0.10 -0.00 -0.10 -0.09 -0.15 -0.05 0.09 0.12 0.02 9 7 -0.01 0.38 0.19 0.06 -0.07 0.05 0.20 -0.04 0.17 10 6 -0.02 0.05 0.04 -0.01 -0.04 -0.00 -0.08 -0.04 0.06 11 6 -0.02 0.04 0.03 -0.00 -0.05 -0.04 -0.02 -0.00 0.10 12 6 -0.03 0.05 0.04 0.02 -0.06 0.02 -0.12 -0.03 0.05 13 6 -0.01 0.05 0.04 -0.01 -0.03 0.00 -0.07 -0.08 0.03 14 6 -0.09 0.03 0.03 -0.01 -0.03 -0.05 -0.09 -0.09 0.17 15 6 0.00 0.01 -0.02 0.00 -0.03 -0.05 0.02 0.04 -0.00 16 6 -0.01 0.01 0.03 -0.04 0.09 0.03 -0.11 -0.05 0.01 17 6 -0.02 0.06 0.04 0.02 -0.15 -0.03 -0.03 -0.08 0.01 18 6 0.04 -0.15 -0.08 -0.01 0.04 -0.04 0.04 0.04 -0.10 19 6 0.01 -0.03 0.02 -0.04 0.12 0.04 -0.11 0.00 -0.03 20 6 -0.01 0.02 0.03 0.02 -0.14 -0.03 -0.03 -0.04 -0.02 21 6 -0.12 0.00 -0.08 -0.15 -0.18 -0.09 0.02 0.10 0.03 22 6 0.03 -0.02 -0.05 -0.02 0.08 -0.03 0.10 -0.02 -0.10 23 6 0.01 -0.03 0.02 -0.02 0.00 0.01 -0.08 0.02 -0.04 24 6 0.05 -0.23 -0.10 -0.01 0.05 -0.03 0.04 0.05 -0.10 25 6 0.01 0.04 -0.02 0.14 0.01 0.12 0.04 0.01 -0.02 26 6 0.04 -0.20 -0.07 -0.02 0.04 -0.01 0.02 0.04 -0.06 27 6 0.08 -0.25 -0.11 0.01 0.06 -0.03 0.10 0.05 -0.09 28 6 0.03 -0.11 -0.03 -0.01 0.03 0.00 0.04 0.03 -0.01 29 6 0.07 -0.17 -0.06 0.02 0.04 -0.01 0.12 0.04 -0.05 30 6 0.04 -0.06 -0.01 0.01 0.02 0.00 0.10 0.03 -0.01 31 6 0.02 0.16 0.09 0.04 -0.02 0.02 0.14 -0.00 0.07 32 1 -0.01 0.06 0.05 0.00 -0.06 -0.04 0.04 0.04 0.18 33 1 -0.03 0.05 0.06 0.02 -0.07 0.02 -0.13 -0.04 0.10 34 1 -0.05 0.06 0.03 0.02 -0.08 0.02 -0.18 -0.01 0.03 35 1 -0.12 0.02 0.00 -0.03 -0.01 -0.06 -0.18 -0.13 0.08 36 1 -0.11 0.04 0.08 -0.02 -0.03 -0.04 -0.13 -0.17 0.27 37 1 -0.08 0.03 0.02 0.01 -0.03 -0.07 -0.03 -0.05 0.20 38 1 0.02 0.06 0.06 0.07 0.01 0.06 -0.08 -0.06 0.04 39 1 -0.02 0.09 0.05 0.05 -0.24 -0.04 -0.01 -0.11 0.03 40 1 0.01 -0.07 0.01 -0.07 0.23 0.06 -0.15 0.04 -0.04 41 1 -0.01 0.03 0.03 0.04 -0.24 -0.05 -0.00 -0.03 -0.03 42 1 -0.20 -0.02 -0.12 -0.32 -0.29 -0.21 0.02 0.16 0.06 43 1 0.03 0.02 -0.05 -0.02 0.13 -0.03 0.14 -0.06 -0.14 44 1 0.05 0.05 -0.01 0.24 0.09 0.19 0.08 -0.01 -0.04 45 1 0.02 -0.21 -0.08 -0.04 0.04 -0.02 -0.02 0.04 -0.06 46 1 0.09 -0.30 -0.14 0.02 0.07 -0.04 0.12 0.06 -0.13 47 1 0.01 -0.05 0.01 -0.02 0.02 0.02 0.02 0.02 0.03 48 1 0.08 -0.15 -0.06 0.04 0.04 -0.01 0.16 0.04 -0.05 10 11 12 A A A Frequencies -- 94.6050 119.7924 138.4115 Red. masses -- 5.8622 4.2213 8.3557 Frc consts -- 0.0309 0.0357 0.0943 IR Inten -- 3.3343 3.1033 7.0031 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 -0.01 0.03 0.01 -0.01 0.02 0.01 -0.06 0.05 2 9 -0.02 -0.03 -0.03 0.09 -0.01 -0.07 0.12 -0.05 -0.02 3 9 -0.09 0.13 0.05 -0.01 -0.01 0.05 0.05 0.10 0.06 4 8 -0.06 0.03 -0.04 0.02 -0.08 -0.12 0.07 0.03 0.04 5 7 -0.11 -0.01 -0.05 -0.01 0.02 -0.07 -0.03 0.01 -0.00 6 7 0.05 0.08 0.07 -0.02 0.03 0.02 -0.10 0.11 0.06 7 7 -0.02 0.05 0.01 0.00 0.16 0.02 -0.02 0.00 -0.00 8 7 0.03 0.10 0.04 -0.04 -0.01 0.12 0.00 0.04 -0.00 9 7 -0.08 0.13 -0.12 0.00 0.00 0.02 0.08 0.01 0.40 10 6 -0.03 -0.01 -0.04 0.02 -0.00 -0.08 0.04 0.01 0.01 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 -0.02 0.01 0.02 13 6 -0.02 -0.11 -0.05 0.02 0.00 -0.08 0.07 -0.03 -0.02 14 6 0.21 0.08 -0.06 -0.09 -0.17 0.21 0.14 0.07 -0.03 15 6 0.03 0.08 0.04 -0.01 0.03 0.03 -0.05 0.02 0.08 16 6 -0.03 -0.04 -0.03 0.05 -0.01 -0.05 0.09 -0.03 -0.01 17 6 -0.02 -0.19 -0.07 -0.02 0.02 -0.06 0.09 -0.10 -0.03 18 6 0.05 -0.01 0.08 -0.00 0.00 0.01 -0.08 0.10 0.00 19 6 -0.05 0.03 0.00 0.04 -0.02 -0.02 0.08 -0.00 0.02 20 6 -0.03 -0.15 -0.04 -0.03 0.02 -0.02 0.09 -0.10 -0.02 21 6 -0.07 0.03 -0.03 -0.04 -0.08 -0.02 -0.02 0.03 -0.00 22 6 0.03 -0.06 0.06 0.01 -0.02 0.00 -0.01 0.05 0.01 23 6 -0.06 0.00 0.00 0.00 -0.00 0.00 0.08 -0.00 0.02 24 6 0.06 -0.05 0.07 -0.01 0.00 0.00 -0.12 0.06 -0.08 25 6 0.06 0.11 0.07 -0.01 0.14 0.14 0.00 0.02 -0.00 26 6 0.08 -0.06 0.04 -0.01 -0.00 -0.00 -0.11 0.01 -0.12 27 6 0.04 -0.07 0.06 -0.01 -0.00 -0.00 -0.14 -0.00 -0.11 28 6 0.07 -0.06 0.00 -0.01 -0.00 -0.00 -0.12 -0.06 -0.16 29 6 0.02 -0.08 0.03 -0.01 -0.00 -0.00 -0.14 -0.07 -0.16 30 6 0.04 -0.06 0.00 -0.01 -0.00 -0.00 -0.13 -0.08 -0.16 31 6 -0.01 0.02 -0.05 -0.00 -0.00 0.01 -0.07 -0.04 0.01 32 1 0.05 -0.04 -0.08 -0.03 0.15 0.13 -0.04 -0.05 -0.05 33 1 -0.12 0.01 0.01 0.04 0.08 -0.20 -0.03 0.03 0.06 34 1 -0.14 -0.02 -0.06 0.12 0.04 -0.10 -0.05 0.01 0.01 35 1 0.24 0.16 0.00 -0.11 -0.32 0.11 0.22 0.12 0.07 36 1 0.26 0.03 -0.14 -0.11 -0.20 0.27 0.19 0.08 -0.15 37 1 0.26 0.10 -0.07 -0.11 -0.13 0.34 0.11 0.05 -0.04 38 1 -0.08 0.03 -0.02 0.06 -0.08 -0.16 0.04 0.03 0.04 39 1 -0.01 -0.26 -0.09 -0.05 0.02 -0.08 0.10 -0.13 -0.04 40 1 -0.06 0.12 0.03 0.07 -0.03 0.00 0.08 0.04 0.03 41 1 -0.03 -0.19 -0.05 -0.07 0.03 -0.00 0.08 -0.14 -0.02 42 1 -0.12 -0.00 -0.06 -0.05 -0.20 -0.07 -0.03 0.04 -0.00 43 1 0.03 -0.14 0.06 0.03 -0.05 -0.01 0.02 0.02 -0.03 44 1 0.15 0.17 0.12 -0.01 0.23 0.24 0.02 0.02 -0.01 45 1 0.11 -0.05 0.04 -0.01 0.00 0.00 -0.10 0.03 -0.11 46 1 0.02 -0.08 0.08 -0.01 -0.00 0.00 -0.16 0.01 -0.08 47 1 0.09 -0.05 -0.02 -0.01 -0.00 -0.00 -0.10 -0.08 -0.19 48 1 -0.01 -0.08 0.03 -0.01 -0.00 -0.00 -0.15 -0.10 -0.17 13 14 15 A A A Frequencies -- 143.0224 160.5452 182.8572 Red. masses -- 8.1073 6.0955 6.9652 Frc consts -- 0.0977 0.0926 0.1372 IR Inten -- 6.6532 4.2331 2.2103 Atom AN X Y Z X Y Z X Y Z 1 16 0.03 -0.06 0.01 0.05 0.04 0.11 -0.02 0.03 -0.01 2 9 -0.12 0.07 0.02 -0.09 0.06 0.01 -0.08 -0.20 0.04 3 9 -0.04 -0.11 -0.08 -0.05 -0.08 -0.04 -0.03 0.14 -0.06 4 8 -0.08 -0.08 -0.09 -0.05 -0.06 -0.07 -0.12 0.03 -0.07 5 7 0.14 -0.03 0.02 0.02 -0.00 -0.04 0.26 0.15 0.05 6 7 -0.04 0.25 0.08 0.03 -0.12 0.06 -0.01 0.03 -0.00 7 7 0.08 -0.04 0.01 0.01 0.04 -0.02 0.10 0.15 -0.00 8 7 0.01 -0.14 0.01 -0.00 -0.03 0.03 -0.08 -0.11 -0.01 9 7 -0.03 0.21 0.05 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 -0.05 -0.04 0.04 0.01 -0.07 0.19 0.10 -0.04 13 6 -0.06 0.04 0.02 -0.05 0.01 0.00 -0.02 -0.01 0.09 14 6 0.12 -0.01 0.02 0.22 0.07 -0.04 -0.05 0.07 0.02 15 6 -0.01 0.09 0.05 0.01 -0.00 0.09 -0.01 0.06 0.00 16 6 -0.08 0.04 0.00 -0.06 0.02 -0.01 -0.04 -0.09 0.04 17 6 -0.09 0.14 0.04 -0.08 0.08 0.02 0.04 -0.15 0.04 18 6 -0.03 0.22 0.07 0.06 -0.16 0.01 -0.00 -0.03 -0.01 19 6 -0.08 0.00 -0.03 -0.06 -0.00 -0.02 -0.04 -0.06 -0.02 20 6 -0.09 0.14 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 0.16 -0.00 0.04 22 6 -0.00 0.10 0.04 0.09 -0.12 0.02 -0.00 -0.05 -0.02 23 6 -0.07 0.02 -0.03 -0.07 0.01 -0.01 -0.00 -0.05 -0.03 24 6 -0.01 0.11 0.03 0.02 -0.10 -0.03 -0.00 -0.03 -0.01 25 6 0.00 -0.10 -0.00 -0.01 0.03 0.03 -0.11 -0.01 -0.04 26 6 0.02 -0.00 -0.00 0.04 -0.00 -0.05 -0.01 -0.02 -0.00 27 6 0.02 0.00 -0.00 -0.04 -0.03 -0.02 -0.01 -0.02 -0.00 28 6 0.04 -0.16 -0.05 -0.01 0.13 -0.07 -0.02 0.02 0.01 29 6 0.04 -0.15 -0.05 -0.08 0.10 -0.03 -0.02 0.02 0.01 30 6 0.05 -0.19 -0.06 -0.06 0.15 -0.06 -0.02 0.03 0.01 31 6 0.03 -0.04 -0.02 -0.02 0.06 -0.02 -0.02 0.01 0.01 32 1 0.01 -0.02 -0.01 -0.01 -0.06 -0.06 -0.01 0.10 0.03 33 1 0.13 -0.09 -0.14 0.04 0.01 -0.12 0.23 -0.00 -0.17 34 1 0.18 -0.04 -0.01 0.08 0.02 -0.04 0.27 0.15 0.02 35 1 0.18 -0.00 0.07 0.38 0.11 0.12 -0.08 0.07 -0.01 36 1 0.16 -0.03 -0.06 0.29 0.13 -0.24 -0.06 0.06 0.06 37 1 0.12 -0.00 0.06 0.13 0.04 -0.03 -0.02 0.08 0.01 38 1 -0.02 -0.07 -0.07 -0.03 -0.06 -0.08 -0.09 0.04 -0.06 39 1 -0.10 0.18 0.05 -0.09 0.12 0.02 0.08 -0.20 0.06 40 1 -0.07 -0.05 -0.04 -0.05 -0.03 -0.02 -0.08 -0.04 -0.03 41 1 -0.08 0.20 0.03 -0.08 0.15 0.02 0.13 -0.25 -0.06 42 1 0.14 -0.12 0.03 0.03 -0.09 -0.03 0.25 -0.04 0.06 43 1 0.01 0.03 0.03 0.11 -0.13 0.01 0.00 -0.09 -0.02 44 1 -0.06 -0.11 -0.01 -0.02 0.06 0.06 -0.28 -0.05 -0.07 45 1 0.01 0.04 0.01 0.09 -0.03 -0.06 -0.01 -0.02 -0.00 46 1 0.01 0.05 0.01 -0.06 -0.08 0.00 -0.01 -0.03 -0.00 47 1 0.05 -0.21 -0.07 0.00 0.18 -0.09 -0.02 0.03 0.01 48 1 0.05 -0.20 -0.06 -0.13 0.13 -0.03 -0.02 0.02 0.01 16 17 18 A A A Frequencies -- 196.8382 213.5822 223.5877 Red. masses -- 6.1810 3.9946 1.6630 Frc consts -- 0.1411 0.1074 0.0490 IR Inten -- 2.4250 4.1868 0.0417 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 0.00 -0.01 0.02 0.05 3 9 0.09 0.03 -0.11 0.02 0.01 0.00 0.04 0.01 -0.03 4 8 -0.02 -0.13 -0.03 0.01 -0.03 0.01 -0.02 -0.01 -0.02 5 7 -0.10 0.01 -0.17 0.00 -0.01 0.00 -0.02 -0.03 -0.02 6 7 0.01 -0.09 -0.03 -0.11 0.05 -0.04 -0.00 0.07 -0.02 7 7 -0.08 0.14 -0.09 0.00 -0.01 0.00 -0.01 -0.02 -0.01 8 7 -0.01 0.08 0.07 0.00 -0.01 0.00 0.02 -0.00 0.01 9 7 -0.02 0.05 -0.01 -0.12 -0.02 -0.13 -0.02 -0.03 0.01 10 6 0.03 -0.05 0.04 -0.00 -0.01 0.01 0.00 -0.01 -0.00 11 6 0.02 -0.09 -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 0.02 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 0.00 0.01 -0.01 0.03 17 6 0.08 0.01 0.14 0.02 0.00 0.00 0.03 0.01 0.03 18 6 -0.01 0.04 -0.00 -0.06 0.01 -0.12 -0.00 -0.01 -0.01 19 6 -0.01 -0.02 0.03 0.02 -0.01 0.00 0.01 -0.01 0.01 20 6 0.10 0.06 0.07 0.02 0.01 0.00 0.03 0.04 0.02 21 6 -0.06 -0.02 -0.08 0.00 -0.01 0.00 -0.01 -0.02 -0.01 22 6 -0.02 0.11 0.01 0.04 -0.02 -0.11 -0.01 -0.05 -0.03 23 6 0.06 0.02 0.01 0.02 0.00 0.00 0.03 0.01 0.01 24 6 -0.01 0.05 0.00 -0.07 -0.02 -0.12 -0.00 -0.03 -0.01 25 6 -0.02 0.17 0.06 0.00 -0.01 0.00 0.02 -0.00 0.01 26 6 -0.02 0.02 0.01 -0.14 -0.05 -0.02 -0.01 -0.02 0.00 27 6 0.00 0.03 -0.00 0.02 -0.00 -0.11 -0.02 -0.02 -0.00 28 6 -0.00 -0.03 0.01 -0.10 -0.03 0.13 -0.02 0.01 0.01 29 6 0.02 -0.03 -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 0.15 -0.03 0.02 0.02 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 -0.03 -0.00 0.04 -0.00 0.01 33 1 0.02 0.18 -0.16 0.00 -0.00 -0.01 -0.00 0.02 -0.02 34 1 0.10 0.15 -0.03 0.01 0.00 0.01 0.02 -0.01 -0.01 35 1 0.13 0.02 -0.01 0.46 -0.06 0.25 -0.36 0.21 -0.20 36 1 0.01 0.21 -0.24 0.26 0.18 -0.27 0.00 -0.47 0.35 37 1 -0.17 -0.07 -0.17 -0.08 -0.05 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 0.15 0.10 0.06 0.01 0.01 0.00 0.03 0.06 0.03 42 1 -0.06 -0.11 -0.12 0.00 -0.01 0.00 -0.01 -0.03 -0.02 43 1 -0.04 0.21 0.03 0.11 -0.06 -0.16 -0.00 -0.11 -0.03 44 1 0.01 0.27 0.16 0.01 -0.01 0.00 0.04 0.01 0.02 45 1 -0.03 0.03 0.01 -0.25 -0.09 -0.04 -0.02 -0.03 -0.00 46 1 0.01 0.05 -0.01 0.08 0.01 -0.19 -0.02 -0.04 -0.00 47 1 -0.00 -0.06 0.01 -0.15 -0.04 0.21 -0.02 0.02 0.01 48 1 0.04 -0.04 -0.01 0.19 0.04 0.05 -0.02 0.01 0.01 19 20 21 A A A Frequencies -- 236.1193 236.3535 274.9247 Red. masses -- 7.4122 2.3729 6.0544 Frc consts -- 0.2435 0.0781 0.2696 IR Inten -- 0.9452 0.4509 0.7013 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.01 0.00 0.08 -0.04 0.08 0.06 0.04 -0.09 2 9 0.07 -0.30 -0.06 0.02 0.01 -0.05 -0.07 -0.00 0.00 3 9 0.06 -0.21 -0.06 -0.04 -0.01 0.02 -0.04 -0.04 0.02 4 8 0.00 -0.02 -0.01 0.02 -0.01 0.03 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 -0.02 -0.09 0.02 0.12 -0.18 -0.11 7 7 -0.01 -0.00 -0.01 0.01 0.05 -0.01 0.01 0.07 0.03 8 7 0.00 0.00 0.01 -0.02 -0.00 0.00 -0.05 0.03 -0.03 9 7 -0.00 -0.01 -0.00 -0.02 0.02 -0.03 -0.12 0.07 0.09 10 6 0.00 -0.01 -0.00 -0.00 -0.00 0.01 0.03 0.01 -0.01 11 6 0.00 -0.00 0.00 -0.01 -0.04 0.02 0.08 -0.01 -0.03 12 6 -0.01 -0.00 -0.01 0.01 0.02 -0.01 -0.01 0.02 0.03 13 6 -0.01 0.06 0.02 -0.01 0.01 -0.04 0.01 -0.02 -0.01 14 6 0.02 -0.00 -0.00 -0.03 0.07 -0.07 0.19 -0.16 0.09 15 6 -0.00 0.01 0.00 -0.00 -0.09 0.05 0.09 -0.05 -0.08 16 6 -0.04 0.18 0.05 -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 -0.01 0.06 -0.08 -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 -0.04 0.03 0.00 21 6 -0.01 -0.01 -0.01 0.02 0.01 -0.00 0.01 0.08 0.02 22 6 0.00 -0.01 -0.00 0.04 0.07 0.01 0.06 -0.04 -0.05 23 6 -0.03 0.17 0.04 -0.03 -0.01 -0.01 -0.04 0.01 -0.00 24 6 -0.00 -0.01 -0.00 -0.02 0.03 -0.03 -0.01 0.09 0.04 25 6 0.00 0.01 0.01 -0.03 0.02 -0.00 -0.05 0.03 -0.03 26 6 -0.00 -0.01 -0.00 -0.04 0.01 -0.01 -0.05 0.13 0.09 27 6 -0.00 -0.01 -0.00 0.01 0.03 -0.03 -0.08 0.13 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 -0.06 -0.18 -0.02 31 6 -0.00 0.00 0.00 0.01 -0.02 0.03 -0.09 -0.16 -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 0.09 34 1 -0.02 -0.01 -0.01 0.01 0.05 0.00 -0.07 0.02 0.01 35 1 -0.04 0.04 -0.03 -0.44 0.37 -0.25 0.23 -0.24 0.08 36 1 0.01 -0.07 0.05 -0.10 -0.27 0.24 0.24 -0.30 0.04 37 1 0.10 0.03 -0.02 0.43 0.20 -0.29 0.24 -0.07 0.27 38 1 -0.00 -0.03 -0.02 0.02 -0.01 0.01 -0.02 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 -0.13 0.56 0.14 0.00 -0.00 -0.00 -0.01 0.03 0.00 41 1 0.09 -0.32 -0.07 -0.05 -0.01 -0.02 -0.03 0.04 0.01 42 1 -0.01 -0.02 -0.02 0.04 -0.00 0.00 0.02 0.10 0.04 43 1 0.01 -0.02 -0.01 0.06 0.16 -0.00 0.03 0.03 -0.03 44 1 0.01 0.02 0.02 -0.06 0.03 -0.00 -0.09 -0.01 -0.06 45 1 -0.00 -0.01 -0.00 -0.07 0.01 -0.01 -0.09 0.21 0.11 46 1 0.00 -0.01 -0.01 0.02 0.04 -0.05 -0.11 0.19 0.11 47 1 -0.00 0.00 0.01 -0.04 -0.04 0.05 -0.02 -0.04 -0.00 48 1 0.00 0.00 0.00 0.07 -0.00 0.00 -0.05 -0.02 0.01 22 23 24 A A A Frequencies -- 281.2066 283.6488 297.4005 Red. masses -- 6.7563 5.3115 8.7598 Frc consts -- 0.3148 0.2518 0.4565 IR Inten -- 0.2377 0.6487 5.3590 Atom AN X Y Z X Y Z X Y Z 1 16 0.10 -0.09 -0.08 0.16 0.07 0.02 -0.03 0.06 -0.08 2 9 -0.05 0.00 -0.00 0.00 -0.00 0.01 -0.21 -0.05 -0.00 3 9 -0.03 -0.03 0.02 0.01 0.01 -0.01 -0.10 -0.05 0.15 4 8 0.02 0.07 0.01 -0.07 0.05 -0.08 0.44 -0.13 0.24 5 7 0.02 0.04 0.02 -0.06 -0.11 -0.05 0.05 -0.01 -0.14 6 7 0.08 0.07 -0.02 0.07 0.05 -0.01 0.01 0.14 -0.02 7 7 0.00 0.04 0.01 -0.01 -0.10 -0.03 -0.00 0.07 -0.11 8 7 -0.03 0.02 -0.01 0.07 -0.04 0.02 0.02 -0.06 0.07 9 7 -0.07 -0.16 0.03 -0.13 -0.02 0.08 -0.02 -0.01 0.02 10 6 0.03 0.01 -0.01 0.01 0.03 -0.03 0.08 -0.03 0.08 11 6 0.08 -0.01 -0.03 0.04 0.08 -0.01 0.00 -0.00 0.06 12 6 -0.01 0.01 0.02 0.01 -0.03 -0.04 0.01 0.01 0.01 13 6 0.01 -0.02 -0.01 0.00 0.01 0.01 0.03 0.03 -0.02 14 6 0.03 -0.09 0.02 -0.22 0.13 -0.06 -0.04 0.12 -0.04 15 6 0.10 -0.03 -0.06 0.07 0.06 -0.01 0.02 0.09 -0.03 16 6 -0.01 -0.00 -0.02 0.01 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 0.03 0.15 0.03 0.07 -0.01 -0.02 0.01 0.02 -0.01 19 6 -0.01 0.01 -0.01 0.00 0.00 -0.00 -0.01 0.00 -0.06 20 6 -0.03 0.02 0.00 0.01 -0.01 -0.00 -0.04 -0.03 -0.03 21 6 0.00 0.04 0.01 -0.01 -0.09 -0.03 0.07 -0.10 -0.06 22 6 0.00 0.32 0.06 0.15 -0.05 -0.03 0.00 -0.09 -0.04 23 6 -0.03 0.01 -0.00 0.01 -0.00 -0.00 -0.06 -0.02 -0.02 24 6 0.04 -0.10 0.00 0.02 0.02 0.03 0.01 -0.01 0.02 25 6 -0.03 0.02 -0.01 0.07 -0.04 0.02 -0.03 0.05 0.03 26 6 0.04 -0.20 -0.01 -0.02 0.02 0.07 0.01 -0.01 0.02 27 6 -0.02 -0.20 -0.02 -0.07 0.02 0.04 -0.01 -0.01 0.02 28 6 -0.03 0.01 0.03 -0.04 -0.02 0.04 0.00 -0.00 0.00 29 6 -0.08 -0.03 0.01 -0.08 -0.02 0.02 -0.03 -0.00 0.00 30 6 -0.13 0.17 0.08 -0.10 -0.07 0.03 -0.03 0.00 0.00 31 6 -0.14 0.14 0.07 -0.13 -0.07 0.04 -0.03 0.00 -0.00 32 1 0.09 0.02 0.00 0.06 0.11 0.03 0.06 -0.05 0.07 33 1 -0.01 -0.01 0.06 0.01 0.03 -0.06 0.01 -0.02 0.11 34 1 -0.05 0.00 -0.00 0.06 -0.07 -0.04 -0.10 0.11 0.00 35 1 0.07 -0.19 -0.00 -0.20 0.05 -0.08 -0.02 0.19 0.01 36 1 0.03 -0.07 0.02 -0.30 0.42 0.00 -0.05 0.23 -0.06 37 1 -0.03 -0.09 0.10 -0.43 0.00 -0.18 -0.09 0.06 -0.16 38 1 -0.02 0.07 0.04 -0.07 0.06 -0.03 0.34 -0.17 -0.01 39 1 -0.03 -0.00 -0.01 0.00 -0.00 0.01 -0.04 -0.00 -0.04 40 1 -0.00 0.02 -0.00 0.00 0.00 -0.00 0.02 -0.00 -0.03 41 1 -0.02 0.04 0.00 0.01 -0.02 -0.00 -0.01 -0.03 -0.04 42 1 0.01 0.06 0.02 -0.04 -0.10 -0.04 0.12 -0.21 -0.07 43 1 -0.02 0.45 0.09 0.19 -0.09 -0.06 0.00 -0.21 -0.05 44 1 -0.05 0.00 -0.03 0.12 -0.01 0.05 -0.08 0.12 0.11 45 1 0.05 -0.34 -0.05 -0.05 0.04 0.07 0.02 0.00 0.02 46 1 -0.04 -0.31 0.00 -0.10 0.02 0.09 -0.02 -0.03 0.04 47 1 0.00 0.03 -0.02 -0.01 -0.00 0.00 0.01 0.01 -0.02 48 1 -0.08 -0.04 0.00 -0.06 -0.02 0.02 -0.03 -0.00 0.00 25 26 27 A A A Frequencies -- 314.9201 335.7248 353.7434 Red. masses -- 7.7212 7.0609 4.4385 Frc consts -- 0.4512 0.4689 0.3272 IR Inten -- 2.1929 11.4234 3.3942 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 0.23 0.09 -0.04 0.06 -0.02 -0.04 3 9 0.01 -0.02 0.14 -0.03 0.02 -0.21 -0.09 0.08 -0.09 4 8 0.00 0.40 -0.03 -0.04 0.21 0.23 0.07 0.00 0.02 5 7 -0.02 -0.10 -0.13 0.09 -0.03 -0.19 -0.10 -0.09 -0.01 6 7 -0.04 -0.08 0.04 0.00 0.01 -0.01 0.02 -0.07 -0.03 7 7 -0.02 -0.05 -0.10 0.01 0.09 -0.16 -0.04 -0.11 0.01 8 7 0.08 -0.06 0.04 0.04 -0.10 0.07 0.05 0.02 0.00 9 7 0.04 0.02 -0.04 -0.00 -0.00 0.00 -0.00 0.00 0.00 10 6 0.08 0.11 -0.10 -0.06 -0.04 0.09 0.04 0.07 0.03 11 6 0.01 0.07 -0.07 -0.00 -0.03 0.02 -0.01 0.05 0.04 12 6 0.02 -0.03 -0.04 -0.08 -0.05 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 0.03 0.08 0.04 0.08 15 6 -0.04 -0.05 0.05 0.00 0.00 -0.01 0.01 -0.00 -0.01 16 6 0.03 0.02 0.00 -0.04 -0.03 0.02 -0.04 0.07 0.01 17 6 0.02 0.03 0.01 -0.04 -0.03 0.02 -0.07 0.10 0.05 18 6 -0.03 -0.02 0.01 0.00 0.00 -0.00 0.00 -0.01 -0.01 19 6 0.05 0.03 -0.05 -0.09 -0.02 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 0.12 -0.15 -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 -0.07 -0.01 0.06 -0.06 -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 -0.05 0.01 -0.05 0.01 -0.00 0.01 0.00 0.00 0.00 27 6 0.02 0.02 -0.05 -0.00 -0.00 0.01 -0.00 0.01 0.00 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 -0.05 0.03 -0.01 0.07 0.04 33 1 -0.01 0.00 0.08 -0.07 -0.19 0.16 0.16 0.29 -0.30 34 1 -0.08 -0.06 -0.09 -0.27 0.14 0.03 0.46 0.07 0.11 35 1 -0.01 -0.20 -0.02 0.08 -0.08 0.06 0.08 0.07 0.09 36 1 0.02 -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 0.16 -0.23 0.18 0.24 0.10 0.00 -0.02 39 1 0.03 0.05 0.02 -0.06 -0.02 0.01 -0.11 0.14 0.04 40 1 0.05 0.03 -0.05 -0.07 -0.01 0.12 -0.00 -0.08 0.05 41 1 0.06 -0.03 -0.05 -0.09 0.02 0.10 0.02 -0.28 -0.01 42 1 0.05 -0.19 -0.09 0.21 -0.29 -0.11 -0.13 -0.02 -0.03 43 1 -0.02 0.08 0.03 -0.00 -0.01 -0.01 -0.05 0.14 0.03 44 1 0.05 0.05 0.08 -0.12 0.14 0.11 0.17 -0.01 0.04 45 1 -0.07 -0.00 -0.05 0.01 0.00 0.01 0.00 -0.00 0.00 46 1 0.05 0.05 -0.10 -0.00 -0.00 0.02 -0.00 0.01 0.01 47 1 -0.05 -0.02 0.04 0.01 0.00 -0.01 0.00 0.01 -0.00 48 1 0.08 0.01 -0.01 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 28 29 30 A A A Frequencies -- 382.5169 395.7035 406.9799 Red. masses -- 6.2943 5.0966 2.8923 Frc consts -- 0.5426 0.4702 0.2823 IR Inten -- 0.7358 6.2929 0.2514 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 -0.00 0.00 2 9 -0.00 -0.00 0.06 -0.00 0.02 0.00 -0.00 -0.01 0.02 3 9 -0.07 0.00 -0.21 -0.01 -0.07 -0.06 0.01 0.02 -0.03 4 8 0.24 0.09 -0.05 0.04 0.02 -0.03 0.03 -0.02 -0.04 5 7 -0.03 0.03 0.08 -0.01 -0.02 0.02 0.01 0.01 0.00 6 7 -0.01 0.10 0.08 0.05 -0.10 -0.02 0.00 -0.01 -0.00 7 7 -0.01 -0.00 0.07 0.01 -0.05 0.02 0.01 0.01 -0.00 8 7 -0.03 0.06 -0.04 0.02 -0.02 -0.00 -0.00 -0.01 0.00 9 7 -0.00 -0.01 -0.02 0.00 0.02 -0.01 -0.00 0.01 0.00 10 6 0.13 0.01 -0.11 0.04 0.04 -0.01 0.00 0.01 -0.03 11 6 0.07 -0.04 -0.15 0.03 0.16 0.13 -0.00 0.02 -0.01 12 6 0.08 0.01 -0.05 0.05 0.04 -0.04 -0.06 -0.03 -0.00 13 6 0.05 -0.08 -0.01 0.07 -0.19 -0.04 -0.01 0.03 -0.00 14 6 -0.07 -0.15 -0.13 -0.01 0.22 0.15 0.00 0.01 0.00 15 6 0.01 -0.02 0.00 0.03 0.04 0.02 -0.00 0.01 0.00 16 6 0.02 -0.04 0.03 0.03 -0.09 -0.03 0.01 0.01 0.01 17 6 -0.05 -0.09 0.04 0.03 -0.20 -0.03 -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 0.02 20 6 -0.09 0.01 0.14 -0.06 0.16 0.07 -0.00 -0.03 0.01 21 6 -0.05 0.09 0.04 -0.01 -0.02 0.01 0.01 -0.00 0.00 22 6 0.04 -0.11 0.02 -0.06 0.08 0.04 0.00 0.00 0.00 23 6 -0.12 -0.00 0.09 -0.06 0.12 0.04 0.01 -0.02 0.02 24 6 -0.03 0.02 -0.04 -0.02 -0.00 -0.04 0.00 -0.00 0.00 25 6 -0.00 -0.00 -0.02 0.03 -0.04 0.00 -0.01 -0.00 0.00 26 6 -0.04 -0.00 -0.04 -0.04 -0.00 -0.04 0.03 -0.18 -0.06 27 6 0.00 -0.00 -0.06 -0.01 0.04 -0.04 -0.03 0.19 0.06 28 6 -0.03 -0.02 -0.00 -0.03 0.02 0.01 -0.03 0.19 0.06 29 6 0.02 0.01 -0.02 0.02 0.00 -0.02 0.03 -0.18 -0.06 30 6 0.01 0.01 0.02 0.01 -0.01 0.00 0.00 -0.01 -0.00 31 6 0.02 0.02 0.04 0.03 -0.02 0.02 0.00 -0.02 -0.01 32 1 0.01 -0.00 -0.18 0.02 0.23 0.16 -0.01 0.03 -0.01 33 1 0.06 0.11 -0.11 0.05 0.08 -0.15 -0.07 -0.09 0.16 34 1 0.18 -0.08 -0.04 0.17 0.00 0.00 -0.20 -0.07 -0.08 35 1 -0.12 -0.29 -0.25 -0.01 0.28 0.18 -0.00 0.01 -0.00 36 1 -0.13 -0.10 0.00 -0.01 0.26 0.14 0.00 -0.00 0.01 37 1 -0.13 -0.16 -0.08 -0.01 0.20 0.08 0.01 0.02 0.01 38 1 0.19 0.09 -0.01 0.02 0.01 -0.05 0.07 -0.02 -0.04 39 1 -0.10 -0.11 -0.02 0.04 -0.30 -0.08 -0.03 0.05 0.01 40 1 0.03 -0.01 0.16 0.02 -0.01 0.03 0.01 0.00 0.03 41 1 -0.12 0.05 0.16 -0.08 0.27 0.09 -0.01 -0.05 0.01 42 1 -0.08 0.16 0.05 -0.02 -0.01 0.01 0.02 -0.01 0.01 43 1 0.05 -0.22 -0.00 -0.12 0.17 0.09 -0.01 0.05 0.01 44 1 0.03 -0.05 -0.07 0.05 -0.04 0.00 -0.02 -0.01 -0.00 45 1 -0.07 -0.01 -0.04 -0.06 -0.03 -0.04 0.07 -0.40 -0.13 46 1 0.02 -0.01 -0.09 0.00 0.08 -0.05 -0.07 0.39 0.12 47 1 -0.04 -0.05 0.02 -0.05 0.04 0.04 -0.07 0.40 0.13 48 1 0.06 0.00 -0.02 0.05 -0.00 -0.02 0.07 -0.40 -0.13 31 32 33 A A A Frequencies -- 408.7631 441.9008 466.9375 Red. masses -- 2.7903 5.8845 5.1415 Frc consts -- 0.2747 0.6770 0.6605 IR Inten -- 1.2299 0.2137 0.1053 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 0.03 0.00 -0.09 0.00 -0.03 0.01 0.04 -0.00 2 9 0.01 0.01 -0.05 0.03 0.02 -0.04 -0.01 -0.01 0.00 3 9 -0.02 -0.05 0.07 -0.03 0.01 0.04 0.01 -0.00 -0.01 4 8 -0.08 0.05 0.11 -0.08 -0.06 0.00 0.00 0.01 -0.02 5 7 -0.04 -0.02 -0.00 0.01 0.00 -0.02 -0.00 -0.00 -0.00 6 7 -0.01 0.05 0.01 0.22 -0.02 0.12 -0.02 -0.12 -0.06 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 -0.03 -0.04 0.03 -0.12 -0.03 10 6 -0.01 -0.05 0.09 0.01 -0.03 0.06 0.00 0.02 -0.01 11 6 0.01 -0.08 -0.00 0.14 0.01 -0.00 -0.03 0.02 0.04 12 6 0.16 0.07 0.01 -0.03 -0.01 0.05 -0.01 0.00 -0.01 13 6 0.01 -0.05 0.01 -0.00 0.02 0.03 0.00 0.01 -0.01 14 6 -0.01 -0.06 -0.04 -0.02 -0.00 0.00 0.02 0.04 0.04 15 6 0.00 -0.03 -0.01 0.15 0.01 -0.02 -0.01 -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 -0.06 -0.01 -0.01 0.10 0.04 0.00 -0.03 -0.01 18 6 -0.00 0.02 0.00 0.12 -0.01 0.18 -0.04 0.06 -0.02 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 -0.04 0.01 -0.01 0.01 -0.01 -0.01 0.00 -0.01 0.00 22 6 0.01 -0.05 -0.01 0.02 -0.10 0.18 0.02 -0.13 -0.07 23 6 -0.01 0.05 -0.05 0.00 -0.05 -0.05 -0.00 0.01 0.02 24 6 -0.00 0.01 0.01 -0.05 0.11 -0.13 -0.05 0.29 0.12 25 6 0.02 0.01 -0.00 -0.01 0.01 0.00 0.00 -0.01 0.00 26 6 0.01 -0.07 -0.02 -0.11 0.01 -0.13 0.02 0.02 0.03 27 6 -0.01 0.06 0.02 -0.02 0.05 -0.20 -0.00 0.02 0.05 28 6 -0.01 0.06 0.02 -0.08 -0.05 -0.01 0.05 -0.17 -0.05 29 6 0.01 -0.07 -0.02 0.06 -0.00 -0.10 0.02 -0.19 -0.04 30 6 -0.00 0.01 0.00 -0.01 0.02 0.04 -0.01 0.10 0.03 31 6 -0.00 0.01 -0.00 0.02 0.02 0.16 -0.06 0.30 0.06 32 1 0.03 -0.12 -0.01 0.21 -0.02 0.04 -0.06 0.04 0.03 33 1 0.19 0.22 -0.42 -0.04 -0.03 0.15 -0.01 -0.01 0.03 34 1 0.53 0.18 0.21 -0.13 0.02 0.02 -0.04 -0.02 -0.03 35 1 0.01 -0.07 -0.04 -0.06 -0.08 -0.07 0.03 0.10 0.08 36 1 -0.01 -0.03 -0.05 -0.08 0.10 0.10 0.05 -0.00 -0.00 37 1 -0.04 -0.09 -0.06 -0.10 -0.05 -0.03 0.06 0.06 0.03 38 1 -0.20 0.04 0.13 -0.08 -0.07 -0.03 0.03 0.02 -0.01 39 1 0.07 -0.10 -0.01 -0.02 0.19 0.06 0.00 -0.06 -0.03 40 1 -0.04 -0.00 -0.09 -0.05 0.10 -0.03 0.03 -0.05 0.01 41 1 0.05 0.11 -0.05 0.08 -0.06 -0.06 -0.02 0.00 0.02 42 1 -0.06 0.04 -0.01 0.02 -0.02 -0.01 0.00 -0.01 -0.00 43 1 0.02 -0.09 -0.02 -0.11 -0.15 0.29 0.05 -0.12 -0.09 44 1 0.06 0.02 0.00 -0.02 0.02 0.01 0.00 -0.01 0.00 45 1 0.03 -0.15 -0.05 -0.23 -0.06 -0.15 0.08 -0.19 -0.04 46 1 -0.02 0.12 0.05 0.04 0.03 -0.27 0.02 -0.18 -0.00 47 1 -0.02 0.13 0.04 -0.11 -0.14 0.03 0.10 -0.45 -0.15 48 1 0.02 -0.16 -0.05 0.20 -0.04 -0.11 0.05 -0.48 -0.13 34 35 36 A A A Frequencies -- 481.2918 516.5980 526.6764 Red. masses -- 3.0397 6.3415 5.8052 Frc consts -- 0.4149 0.9971 0.9488 IR Inten -- 11.7288 8.0951 36.0886 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 0.00 0.00 0.00 -0.02 0.02 -0.02 -0.01 2 9 0.02 -0.04 -0.01 -0.22 -0.01 -0.18 0.06 -0.04 0.19 3 9 0.00 -0.02 -0.00 0.23 0.06 -0.03 0.14 0.03 0.01 4 8 -0.00 -0.03 -0.01 -0.04 0.00 0.07 0.12 0.04 0.13 5 7 0.00 -0.00 -0.01 0.00 -0.00 0.01 0.00 0.00 0.02 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 -0.02 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 0.01 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 -0.03 -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 0.00 -0.02 0.03 0.03 -0.02 25 6 0.00 0.00 0.01 0.00 0.00 -0.00 0.00 -0.02 -0.01 26 6 -0.00 0.00 -0.01 0.01 0.00 -0.01 0.02 0.03 -0.02 27 6 -0.00 0.00 -0.02 0.00 0.01 -0.02 0.01 0.03 -0.04 28 6 -0.00 0.00 0.00 0.00 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 -0.02 0.16 0.05 0.01 -0.24 0.04 -0.06 -0.57 34 1 -0.13 -0.01 -0.01 0.20 0.06 0.08 0.33 0.02 0.02 35 1 0.01 -0.07 -0.04 0.01 0.04 0.03 0.03 -0.01 0.01 36 1 0.01 -0.07 -0.02 0.01 0.00 -0.04 0.02 -0.06 -0.07 37 1 0.02 -0.02 0.03 0.01 -0.01 -0.03 0.01 0.02 0.05 38 1 -0.10 -0.06 -0.13 -0.20 -0.03 -0.01 0.02 0.01 0.06 39 1 0.14 -0.57 -0.13 -0.11 0.03 -0.26 -0.03 -0.01 -0.04 40 1 0.13 -0.57 -0.14 0.16 -0.07 0.35 -0.17 -0.04 -0.15 41 1 0.00 0.01 -0.00 -0.31 -0.15 0.29 -0.21 -0.02 -0.15 42 1 -0.00 -0.04 -0.02 -0.01 0.01 -0.00 0.01 0.05 0.04 43 1 -0.00 -0.00 0.04 -0.02 -0.01 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 0.01 -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 0.01 0.01 0.01 -0.00 0.04 -0.03 -0.03 48 1 0.02 0.02 -0.01 0.03 0.01 -0.01 0.07 -0.01 -0.05 37 38 39 A A A Frequencies -- 537.1669 567.3727 571.2539 Red. masses -- 8.9108 2.4275 1.6596 Frc consts -- 1.5149 0.4604 0.3191 IR Inten -- 12.0933 43.5031 104.4855 Atom AN X Y Z X Y Z X Y Z 1 16 0.15 0.06 -0.13 -0.00 0.03 -0.04 0.01 -0.00 -0.01 2 9 0.00 -0.01 0.02 0.00 -0.01 0.02 0.01 0.01 -0.04 3 9 0.02 0.01 0.00 -0.00 0.00 -0.01 0.00 -0.01 0.02 4 8 0.01 0.01 0.02 -0.03 0.03 -0.03 -0.01 0.01 -0.02 5 7 0.00 0.00 0.00 -0.01 -0.01 -0.01 -0.02 -0.01 -0.02 6 7 0.04 -0.01 0.04 -0.00 0.00 0.03 -0.00 0.01 0.01 7 7 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.01 0.01 8 7 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 9 7 0.29 0.10 -0.15 -0.02 0.06 0.03 -0.00 -0.04 -0.02 10 6 -0.02 -0.01 -0.01 0.00 -0.01 -0.01 -0.01 -0.00 -0.01 11 6 0.01 0.00 -0.01 -0.03 -0.06 0.07 -0.01 -0.01 0.00 12 6 -0.00 -0.01 -0.02 -0.00 -0.01 -0.04 -0.01 -0.01 -0.03 13 6 -0.03 0.00 -0.01 -0.01 0.02 -0.01 -0.02 -0.00 0.02 14 6 -0.00 -0.01 -0.01 0.00 0.02 0.04 -0.00 -0.01 -0.01 15 6 0.01 0.02 -0.01 0.01 -0.12 0.01 -0.01 0.02 0.00 16 6 -0.01 0.01 0.02 0.01 0.03 0.01 -0.05 -0.00 -0.01 17 6 -0.02 0.00 -0.02 -0.01 -0.01 -0.02 0.04 -0.01 0.02 18 6 -0.08 -0.05 0.11 -0.01 0.07 0.03 0.01 -0.03 0.00 19 6 0.00 -0.01 0.01 0.01 -0.01 -0.00 -0.05 -0.02 0.01 20 6 -0.02 0.00 -0.02 -0.02 0.00 -0.01 0.04 0.01 0.02 21 6 0.00 0.00 0.00 0.01 0.01 0.01 0.01 0.01 0.01 22 6 0.06 -0.01 0.13 0.02 -0.05 0.01 -0.00 0.02 0.01 23 6 0.02 0.00 -0.00 -0.00 0.01 0.00 0.00 0.01 0.00 24 6 -0.25 -0.07 0.10 -0.00 0.07 0.02 0.02 -0.06 -0.01 25 6 0.00 -0.00 -0.00 -0.01 -0.00 -0.01 -0.01 -0.00 -0.01 26 6 -0.26 -0.04 -0.01 0.02 -0.05 -0.02 -0.00 0.03 0.01 27 6 -0.17 -0.08 0.14 0.01 -0.05 -0.03 -0.00 0.03 0.01 28 6 -0.25 -0.03 -0.03 0.01 0.04 0.01 -0.01 -0.01 -0.02 29 6 -0.12 -0.07 0.15 -0.00 0.04 0.01 -0.00 -0.01 -0.03 30 6 0.08 0.03 -0.04 -0.02 0.12 0.04 0.01 -0.09 -0.04 31 6 0.29 0.07 -0.06 0.02 -0.18 -0.05 -0.00 0.11 0.08 32 1 0.03 -0.01 0.00 -0.05 -0.04 0.07 -0.01 -0.02 0.00 33 1 0.00 -0.01 -0.07 -0.00 -0.01 -0.03 -0.01 0.00 -0.03 34 1 0.04 0.00 0.00 0.01 -0.02 -0.04 0.01 -0.02 -0.03 35 1 -0.01 -0.02 -0.02 0.02 0.14 0.11 0.01 0.00 0.01 36 1 -0.01 0.01 0.00 0.03 0.03 -0.03 0.00 -0.01 -0.02 37 1 -0.01 -0.01 -0.01 0.04 0.01 -0.06 -0.00 -0.01 -0.01 38 1 -0.04 -0.00 -0.01 0.65 0.18 0.44 0.76 0.17 0.46 39 1 -0.01 -0.01 -0.02 0.01 -0.01 -0.00 0.08 -0.00 0.06 40 1 -0.02 -0.02 -0.02 0.03 -0.06 -0.01 -0.06 -0.05 -0.01 41 1 -0.04 -0.01 -0.01 -0.03 -0.01 -0.00 0.05 0.01 0.02 42 1 0.00 0.01 0.00 0.03 0.02 0.02 0.04 0.02 0.03 43 1 0.03 -0.00 0.15 0.01 -0.13 0.02 -0.01 0.01 0.02 44 1 0.00 -0.00 -0.00 -0.02 -0.01 -0.02 -0.03 -0.01 -0.02 45 1 -0.18 -0.04 -0.00 0.04 -0.23 -0.08 -0.01 0.18 0.06 46 1 -0.12 -0.05 0.07 0.04 -0.23 -0.08 -0.03 0.17 0.07 47 1 -0.36 -0.11 0.13 0.04 -0.11 -0.04 -0.02 0.12 0.01 48 1 -0.32 -0.09 0.13 0.04 -0.10 -0.04 -0.03 0.11 0.01 40 41 42 A A A Frequencies -- 576.7544 579.5125 606.5355 Red. masses -- 6.5780 4.6247 3.5257 Frc consts -- 1.2892 0.9151 0.7642 IR Inten -- 0.9187 8.0723 24.9124 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 -0.04 0.08 2 9 -0.01 -0.01 0.03 0.02 0.04 -0.12 -0.03 -0.02 0.08 3 9 -0.02 0.00 -0.02 0.04 -0.01 0.07 -0.00 0.00 -0.05 4 8 -0.01 0.00 0.00 0.07 -0.03 0.01 -0.10 -0.07 0.04 5 7 0.01 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 -0.00 -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 0.03 -0.12 0.00 0.06 0.00 0.03 0.01 -0.01 10 6 0.01 0.00 0.01 -0.04 0.03 -0.01 -0.00 0.01 0.08 11 6 -0.02 -0.01 0.02 0.02 0.11 -0.12 0.08 0.02 -0.04 12 6 0.01 0.01 0.02 -0.02 0.01 -0.03 0.03 0.06 0.10 13 6 0.03 0.01 -0.01 -0.07 -0.04 0.07 0.03 0.04 -0.06 14 6 0.00 0.01 0.01 -0.00 -0.03 -0.05 0.00 -0.04 -0.04 15 6 -0.01 -0.04 -0.01 -0.03 0.19 -0.03 0.03 0.17 -0.04 16 6 0.04 -0.00 -0.00 -0.15 -0.07 -0.02 0.13 -0.02 -0.02 17 6 -0.02 0.00 -0.01 0.09 0.00 0.08 -0.08 -0.01 -0.09 18 6 -0.02 0.02 -0.02 0.01 -0.05 -0.03 0.01 -0.07 -0.05 19 6 0.04 0.02 -0.01 -0.16 -0.04 0.03 0.12 0.03 -0.01 20 6 -0.02 -0.00 -0.01 0.11 0.02 0.04 -0.09 -0.02 -0.04 21 6 -0.01 -0.00 -0.01 0.01 -0.00 0.01 0.00 -0.02 -0.01 22 6 -0.02 -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 -0.02 0.05 0.04 24 6 0.07 -0.01 0.12 -0.03 0.11 0.05 -0.02 0.02 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 0.10 -0.01 -0.02 0.01 -0.03 0.01 0.02 27 6 0.07 -0.02 0.09 0.00 -0.03 0.01 -0.01 0.00 0.02 28 6 -0.12 0.04 -0.18 -0.03 -0.00 -0.01 -0.03 -0.02 0.00 29 6 -0.07 0.06 -0.22 -0.01 0.01 -0.01 -0.01 -0.02 0.01 30 6 -0.08 0.05 -0.14 -0.03 0.15 0.03 -0.00 0.03 0.01 31 6 0.23 -0.13 0.46 0.06 -0.15 -0.02 0.02 -0.00 -0.03 32 1 -0.03 0.00 0.02 0.05 0.07 -0.12 0.17 -0.05 -0.01 33 1 0.00 0.00 0.04 -0.02 0.00 -0.04 0.03 0.09 0.10 34 1 -0.01 0.01 0.01 0.00 -0.00 -0.02 0.03 0.12 0.13 35 1 0.01 0.04 0.04 -0.01 -0.23 -0.15 -0.02 -0.16 -0.13 36 1 0.02 -0.01 -0.02 -0.03 -0.08 0.03 -0.05 0.02 0.05 37 1 0.02 0.01 -0.01 -0.05 0.01 0.14 -0.07 -0.06 0.00 38 1 -0.25 -0.05 -0.15 0.19 -0.01 -0.02 0.57 0.06 0.37 39 1 -0.04 0.00 -0.03 0.16 0.01 0.15 -0.12 0.00 -0.12 40 1 0.06 0.03 0.02 -0.27 -0.01 -0.05 0.21 0.02 0.06 41 1 -0.02 -0.01 -0.00 0.17 0.03 0.02 -0.16 -0.11 -0.03 42 1 -0.02 -0.01 -0.01 0.02 -0.00 0.01 0.01 -0.05 -0.02 43 1 0.02 -0.03 -0.08 -0.00 0.22 -0.02 -0.01 0.21 -0.05 44 1 0.01 0.01 0.01 0.00 -0.01 -0.00 -0.02 0.02 0.02 45 1 0.25 -0.03 0.11 0.06 -0.30 -0.08 -0.02 -0.08 -0.01 46 1 -0.03 -0.12 0.23 0.04 -0.29 -0.06 0.00 -0.07 -0.01 47 1 -0.01 0.09 -0.34 0.02 -0.27 -0.10 -0.03 -0.12 -0.01 48 1 -0.24 0.01 -0.24 0.00 -0.24 -0.09 -0.01 -0.10 -0.02 43 44 45 A A A Frequencies -- 612.2886 622.7828 639.7122 Red. masses -- 5.7023 5.3136 3.2407 Frc consts -- 1.2596 1.2143 0.7814 IR Inten -- 3.4935 11.7297 24.6979 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 0.02 -0.05 -0.02 -0.01 -0.04 -0.00 -0.01 0.02 -0.00 3 9 0.01 0.05 0.02 -0.12 0.01 -0.03 -0.04 -0.03 -0.01 4 8 0.01 0.05 0.02 -0.04 0.01 0.02 0.00 0.05 0.03 5 7 -0.02 -0.02 -0.01 -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 0.03 0.04 0.04 0.02 0.03 0.02 0.06 0.06 0.06 8 7 -0.03 0.01 -0.02 -0.02 0.00 -0.01 -0.05 -0.00 -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 0.18 -0.03 0.07 -0.09 -0.05 0.00 0.05 -0.08 0.07 12 6 -0.02 -0.10 -0.11 -0.01 -0.05 -0.03 -0.03 -0.11 -0.13 13 6 -0.01 -0.06 -0.01 0.12 -0.03 -0.00 0.03 0.04 0.02 14 6 0.01 0.06 0.06 -0.03 -0.04 -0.05 -0.00 0.02 0.02 15 6 0.14 -0.01 -0.05 -0.15 0.23 0.13 0.02 0.07 0.03 16 6 -0.10 0.30 0.08 0.08 0.17 -0.00 0.04 -0.02 -0.02 17 6 -0.01 -0.03 -0.02 0.07 -0.04 0.04 0.01 0.10 0.05 18 6 -0.02 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 -0.02 0.06 0.00 0.03 0.06 0.09 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 0.04 0.06 -0.02 0.01 -0.02 23 6 0.07 -0.26 -0.06 -0.01 -0.21 -0.04 -0.07 0.21 0.05 24 6 -0.01 -0.02 0.02 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 -0.03 0.04 0.04 0.06 -0.02 -0.01 0.01 0.02 27 6 -0.00 -0.01 0.03 -0.00 0.03 -0.01 0.00 0.01 0.01 28 6 -0.06 -0.01 0.00 0.06 -0.02 -0.01 -0.01 -0.01 -0.00 29 6 -0.02 -0.00 0.01 0.02 -0.02 -0.02 0.00 -0.01 -0.01 30 6 0.00 -0.01 -0.01 -0.01 0.06 0.02 -0.00 0.01 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 -0.12 -0.07 -0.03 0.07 -0.06 0.09 33 1 -0.01 -0.08 -0.22 -0.00 -0.03 -0.12 -0.03 -0.07 -0.24 34 1 0.09 -0.09 -0.06 0.06 -0.02 0.01 0.07 -0.11 -0.08 35 1 -0.06 0.08 0.02 -0.02 0.01 -0.02 -0.04 0.11 0.04 36 1 -0.07 0.26 0.17 -0.02 -0.03 -0.09 -0.04 0.15 0.05 37 1 -0.08 -0.04 -0.12 -0.03 -0.05 -0.09 -0.04 -0.06 -0.16 38 1 -0.08 0.04 0.12 -0.07 0.01 0.09 -0.26 0.00 0.01 39 1 -0.01 0.04 0.01 0.01 0.04 0.01 0.03 -0.02 0.01 40 1 -0.04 -0.04 -0.02 0.20 0.17 0.11 0.16 -0.34 -0.06 41 1 -0.13 0.45 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 -0.02 -0.18 -0.11 0.35 0.19 -0.03 0.12 -0.00 44 1 -0.03 -0.01 -0.04 -0.02 -0.00 -0.02 -0.02 -0.01 -0.04 45 1 -0.04 0.00 0.05 0.05 -0.09 -0.06 -0.01 -0.03 0.00 46 1 -0.01 0.01 0.04 0.02 -0.09 -0.05 0.01 -0.02 0.00 47 1 -0.08 0.02 0.03 0.10 -0.18 -0.08 -0.01 -0.06 -0.02 48 1 -0.06 0.02 0.01 0.07 -0.17 -0.06 0.00 -0.05 -0.02 46 47 48 A A A Frequencies -- 658.6238 660.3634 682.3253 Red. masses -- 3.9057 7.1210 3.9996 Frc consts -- 0.9982 1.8296 1.0971 IR Inten -- 21.3321 1.9737 11.7104 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 -0.00 -0.01 0.02 0.01 -0.03 0.01 -0.01 0.04 2 9 0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.02 -0.01 0.01 3 9 0.01 -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 0.01 -0.02 -0.03 0.08 5 7 0.19 0.10 0.15 -0.05 -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 -0.14 -0.05 -0.07 0.04 0.01 0.02 0.05 0.03 0.04 8 7 0.08 0.13 0.07 -0.02 -0.04 -0.02 0.11 0.06 0.07 9 7 0.00 -0.00 0.01 0.01 -0.02 0.05 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 0.06 -0.12 -0.01 -0.02 0.04 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 -0.08 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 -0.00 0.08 0.02 0.02 18 6 0.01 -0.07 -0.02 -0.00 0.02 0.03 -0.03 0.21 0.07 19 6 -0.02 -0.03 -0.00 0.00 0.01 0.00 0.08 0.02 -0.02 20 6 0.01 -0.03 -0.01 -0.00 0.01 0.00 0.07 -0.00 0.07 21 6 -0.16 -0.07 -0.12 0.04 0.02 0.03 -0.06 -0.05 -0.04 22 6 -0.01 0.01 -0.00 0.01 -0.02 0.05 0.01 -0.04 0.01 23 6 -0.01 0.05 0.01 0.00 -0.02 -0.00 -0.04 -0.01 0.01 24 6 0.01 0.00 0.01 0.04 -0.02 0.07 -0.01 0.02 0.00 25 6 -0.03 0.03 -0.01 0.01 -0.01 0.01 -0.08 -0.07 -0.06 26 6 -0.03 0.00 0.05 -0.16 -0.12 0.27 0.00 -0.07 -0.02 27 6 0.05 0.02 0.01 0.35 0.04 0.05 0.01 -0.06 -0.02 28 6 -0.05 -0.02 -0.01 -0.30 -0.04 -0.01 -0.02 0.04 0.02 29 6 0.03 0.00 -0.04 0.19 0.11 -0.23 -0.01 0.04 0.02 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 -0.23 -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 0.02 -0.03 0.08 0.01 -0.03 -0.08 -0.31 34 1 0.02 -0.14 -0.04 -0.01 0.05 0.02 0.10 0.02 -0.01 35 1 -0.04 0.10 0.04 0.01 -0.05 -0.03 0.04 -0.06 -0.00 36 1 -0.03 0.13 0.04 0.01 -0.06 -0.02 0.04 -0.11 -0.06 37 1 -0.03 -0.06 -0.15 0.01 0.01 0.04 0.03 0.08 0.15 38 1 0.02 0.05 0.12 0.00 -0.02 -0.04 0.03 -0.03 0.05 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 -0.00 0.07 0.02 0.19 0.02 0.07 41 1 0.04 -0.12 -0.03 -0.02 0.06 0.02 0.13 0.01 0.05 42 1 -0.53 -0.26 -0.37 0.15 0.07 0.10 -0.21 -0.16 -0.15 43 1 -0.05 0.16 0.04 -0.04 -0.06 0.09 0.09 -0.39 -0.07 44 1 -0.07 -0.01 -0.07 0.02 0.01 0.02 -0.26 -0.20 -0.20 45 1 -0.01 -0.05 0.04 -0.09 -0.09 0.28 -0.02 0.05 0.01 46 1 0.05 -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 -0.00 -0.06 -0.05 0.22 0.08 48 1 0.03 -0.05 -0.06 0.13 0.12 -0.23 -0.04 0.21 0.07 49 50 51 A A A Frequencies -- 689.6352 705.3167 730.9497 Red. masses -- 3.8355 5.5948 2.5020 Frc consts -- 1.0748 1.6398 0.7876 IR Inten -- 33.7554 7.9080 6.8011 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 -0.00 0.02 0.00 0.01 0.01 3 9 0.04 0.01 0.01 -0.09 -0.02 -0.02 -0.01 -0.00 0.00 4 8 0.01 0.00 -0.02 -0.01 -0.03 0.07 0.01 0.02 -0.02 5 7 -0.09 -0.04 -0.07 0.04 0.05 0.03 -0.01 -0.02 -0.01 6 7 -0.03 0.08 0.03 0.05 0.23 -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 0.09 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 -0.03 -0.04 -0.07 0.05 12 6 -0.02 0.07 0.02 -0.09 0.00 -0.12 0.03 -0.05 -0.01 13 6 -0.02 0.00 0.01 0.02 0.05 -0.01 -0.04 0.16 0.03 14 6 0.00 -0.01 -0.00 -0.01 0.03 0.03 -0.00 -0.01 0.01 15 6 0.01 -0.07 0.02 0.08 -0.23 -0.22 0.02 0.03 -0.03 16 6 -0.02 -0.01 0.00 0.06 -0.03 -0.02 0.02 -0.13 -0.03 17 6 -0.03 -0.01 -0.01 0.10 0.00 -0.01 0.02 -0.04 -0.02 18 6 0.02 -0.12 -0.03 0.09 -0.21 -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 0.00 -0.03 0.08 0.02 0.07 -0.01 0.07 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 0.02 -0.00 -0.01 0.05 0.04 0.02 -0.09 -0.02 23 6 0.01 -0.00 -0.00 -0.02 -0.03 0.00 0.01 -0.06 -0.01 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 -0.01 0.01 -0.01 26 6 -0.00 0.04 0.01 -0.04 0.07 0.03 0.00 -0.05 -0.01 27 6 -0.00 0.03 0.01 -0.02 0.08 0.01 0.00 -0.06 -0.03 28 6 0.01 -0.02 -0.01 -0.02 -0.07 -0.01 -0.02 0.06 0.03 29 6 0.01 -0.02 -0.01 0.01 -0.05 -0.02 -0.02 0.06 0.02 30 6 -0.01 0.04 0.01 -0.02 0.09 0.03 0.02 -0.12 -0.03 31 6 -0.00 -0.01 -0.00 0.01 -0.01 -0.03 0.00 0.03 0.00 32 1 0.00 -0.00 0.00 -0.05 0.07 0.04 0.00 -0.03 0.10 33 1 -0.05 0.18 0.08 -0.04 -0.11 -0.30 0.02 -0.04 0.04 34 1 -0.04 0.07 0.01 0.05 0.02 -0.05 -0.02 -0.08 -0.04 35 1 -0.01 0.00 -0.01 0.13 0.08 0.16 0.02 0.14 0.11 36 1 -0.01 0.02 0.01 0.13 -0.22 -0.19 0.03 0.01 -0.08 37 1 -0.00 -0.02 -0.03 0.13 0.15 0.21 0.04 -0.03 -0.11 38 1 -0.09 -0.02 -0.09 0.03 -0.03 -0.02 -0.06 0.01 -0.02 39 1 -0.03 -0.02 -0.01 0.10 -0.02 -0.02 0.07 -0.25 -0.06 40 1 -0.07 0.01 -0.02 0.11 0.13 0.10 -0.10 0.35 0.09 41 1 -0.06 0.00 -0.02 0.12 0.07 0.06 -0.00 0.03 0.01 42 1 -0.13 -0.14 -0.10 -0.02 -0.04 -0.01 0.00 0.04 0.00 43 1 -0.04 0.19 0.04 -0.02 0.16 0.06 -0.12 0.65 0.14 44 1 -0.52 -0.39 -0.38 0.10 0.04 0.06 -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 -0.01 -0.00 -0.01 0.02 -0.01 0.01 -0.15 -0.04 47 1 0.02 -0.12 -0.04 -0.00 -0.26 -0.05 -0.03 0.13 0.05 48 1 0.02 -0.12 -0.04 0.05 -0.24 -0.08 -0.04 0.17 0.05 52 53 54 A A A Frequencies -- 734.6111 742.9102 758.8511 Red. masses -- 2.4917 7.3308 4.8413 Frc consts -- 0.7922 2.3838 1.6426 IR Inten -- 25.8640 5.2904 9.1295 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 -0.01 -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 0.02 -0.01 0.02 -0.03 -0.02 7 7 0.00 -0.03 -0.01 -0.01 0.01 -0.00 0.00 -0.12 -0.00 8 7 0.01 -0.03 0.00 -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 -0.03 -0.06 0.04 -0.04 0.06 -0.16 0.14 12 6 -0.05 0.09 -0.01 -0.01 -0.07 -0.05 -0.20 0.29 -0.16 13 6 0.04 -0.16 -0.04 0.03 -0.03 0.18 -0.01 0.04 0.03 14 6 -0.00 0.01 -0.01 -0.01 0.02 0.01 0.01 -0.10 -0.06 15 6 -0.00 -0.06 -0.01 -0.01 -0.03 -0.06 0.03 0.07 0.08 16 6 -0.03 0.13 0.03 0.09 0.02 -0.02 0.01 -0.03 -0.01 17 6 -0.00 0.05 0.00 -0.31 -0.17 0.39 -0.02 -0.03 0.05 18 6 0.00 -0.04 -0.01 0.01 -0.02 0.01 0.02 0.05 -0.02 19 6 0.01 -0.02 -0.00 0.19 0.08 -0.15 0.02 0.01 -0.02 20 6 0.02 -0.07 -0.01 -0.17 -0.04 -0.01 -0.01 0.02 0.02 21 6 -0.00 -0.02 0.01 -0.00 0.01 -0.00 -0.02 -0.06 0.07 22 6 0.02 -0.08 -0.02 0.00 -0.01 0.02 0.01 -0.00 -0.04 23 6 -0.01 0.06 0.02 0.01 0.01 -0.04 0.00 -0.01 -0.01 24 6 -0.02 0.10 0.03 -0.01 0.01 0.01 0.03 -0.03 -0.02 25 6 0.02 -0.02 0.01 -0.00 0.01 -0.00 0.08 -0.09 0.03 26 6 0.01 -0.04 -0.01 -0.00 -0.00 -0.01 -0.00 -0.00 0.04 27 6 0.02 -0.06 -0.01 0.01 -0.01 -0.00 -0.04 0.01 -0.01 28 6 -0.01 0.06 0.02 -0.00 0.01 0.00 -0.00 -0.03 0.02 29 6 -0.01 0.06 0.02 0.00 0.01 0.00 -0.03 -0.02 -0.02 30 6 0.02 -0.11 -0.04 0.00 -0.02 -0.01 -0.02 0.03 0.02 31 6 -0.01 0.03 0.01 -0.00 0.00 0.00 0.02 -0.00 -0.01 32 1 -0.02 0.03 -0.05 -0.04 0.04 -0.02 0.09 -0.16 0.16 33 1 -0.03 0.07 -0.05 0.00 -0.10 -0.09 -0.18 0.22 -0.15 34 1 -0.01 0.12 0.02 0.02 -0.08 -0.05 -0.17 0.33 -0.13 35 1 0.01 -0.07 -0.03 0.04 0.00 0.05 -0.05 0.12 0.01 36 1 0.01 -0.05 0.00 0.04 -0.09 -0.06 -0.03 0.10 -0.05 37 1 0.00 0.04 0.09 0.04 0.08 0.12 -0.01 -0.22 -0.38 38 1 0.04 -0.01 -0.01 0.09 0.01 0.07 -0.05 0.04 -0.07 39 1 -0.06 0.26 0.05 -0.29 -0.16 0.42 0.01 -0.10 0.05 40 1 0.09 -0.35 -0.08 0.24 0.10 -0.11 0.00 0.10 0.01 41 1 0.01 -0.01 0.00 0.05 0.04 -0.07 0.05 -0.01 -0.01 42 1 0.00 -0.06 -0.00 -0.03 0.02 -0.01 -0.02 -0.20 0.01 43 1 -0.14 0.67 0.15 -0.02 0.09 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 -0.20 -0.07 0.00 -0.04 -0.02 -0.05 0.06 0.06 46 1 0.03 -0.16 -0.05 0.01 -0.03 -0.02 -0.07 0.06 0.04 47 1 -0.01 0.11 0.03 -0.01 0.01 0.00 0.01 -0.02 0.01 48 1 -0.02 0.15 0.04 0.00 0.02 0.00 -0.01 -0.01 -0.02 55 56 57 A A A Frequencies -- 770.8178 773.1408 777.2798 Red. masses -- 3.2175 2.1076 6.5719 Frc consts -- 1.1263 0.7422 2.3394 IR Inten -- 23.2597 42.1485 6.3889 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 0.02 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 0.03 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 0.01 -0.00 -0.01 0.02 -0.00 9 7 0.00 -0.00 -0.00 0.00 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 0.05 0.05 -0.04 -0.09 0.02 -0.03 12 6 -0.06 -0.03 -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 -0.03 -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 0.04 -0.07 19 6 0.02 0.01 -0.00 0.01 0.00 -0.00 0.00 0.00 -0.00 20 6 -0.01 0.04 0.02 -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 0.07 -0.05 0.04 -0.14 -0.05 0.09 0.06 -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 -0.12 -0.04 0.18 0.07 -0.08 25 6 0.01 -0.00 0.00 -0.00 0.01 -0.00 -0.02 0.02 -0.00 26 6 0.02 -0.02 0.01 0.00 0.03 0.02 0.02 -0.09 0.28 27 6 0.00 -0.02 0.01 -0.01 0.03 0.01 -0.21 0.02 -0.17 28 6 0.01 0.04 0.01 0.02 -0.06 -0.01 0.02 -0.06 0.23 29 6 -0.01 0.03 0.01 0.00 -0.06 -0.02 -0.17 0.03 -0.15 30 6 0.01 -0.06 -0.02 -0.02 0.11 0.04 -0.11 -0.05 0.04 31 6 0.00 0.02 0.01 0.01 -0.03 -0.01 0.13 0.05 -0.06 32 1 0.10 -0.04 -0.23 0.02 0.01 -0.08 -0.13 0.04 -0.05 33 1 -0.03 -0.08 -0.21 0.00 -0.04 -0.05 0.04 -0.03 0.05 34 1 0.03 -0.03 -0.07 0.02 -0.03 -0.01 0.03 -0.05 0.05 35 1 -0.09 -0.34 -0.30 -0.02 -0.11 -0.08 0.03 0.01 0.04 36 1 -0.13 0.13 0.36 -0.03 0.02 0.11 0.04 -0.11 -0.10 37 1 -0.15 0.01 0.16 -0.04 0.03 0.10 0.04 0.06 0.08 38 1 0.08 -0.03 0.06 0.03 -0.01 0.02 0.01 -0.00 -0.01 39 1 0.07 -0.22 -0.05 0.02 -0.05 -0.01 -0.03 0.11 0.03 40 1 -0.00 0.21 0.07 0.01 0.05 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 0.01 42 1 -0.03 -0.02 -0.01 -0.01 0.01 -0.01 0.01 0.04 0.00 43 1 0.05 -0.21 -0.12 -0.16 0.77 0.15 0.07 -0.12 -0.08 44 1 0.03 0.00 0.01 0.00 0.01 -0.00 -0.02 0.01 -0.01 45 1 0.05 -0.16 -0.04 -0.05 0.27 0.10 -0.26 -0.17 0.25 46 1 0.02 -0.18 -0.03 -0.07 0.29 0.11 -0.40 -0.14 0.08 47 1 0.02 0.01 -0.01 0.02 -0.01 -0.01 0.11 -0.02 0.10 48 1 -0.02 -0.01 -0.00 -0.01 0.01 -0.00 -0.02 0.04 -0.15 58 59 60 A A A Frequencies -- 836.6553 845.8434 853.4582 Red. masses -- 1.5001 1.3490 4.6309 Frc consts -- 0.6187 0.5687 1.9874 IR Inten -- 14.6336 11.5294 32.8060 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 0.03 -0.01 0.05 7 7 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.01 -0.00 8 7 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 9 7 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 0.01 10 6 -0.02 0.03 0.00 0.00 0.00 0.00 -0.02 0.01 -0.01 11 6 0.02 -0.01 0.01 0.01 -0.00 0.00 -0.08 0.01 -0.00 12 6 0.00 -0.02 -0.02 -0.00 0.00 -0.00 0.01 -0.01 0.03 13 6 -0.02 0.08 0.02 -0.00 0.00 0.00 0.00 -0.04 -0.01 14 6 0.01 -0.01 -0.00 0.00 0.00 0.00 -0.02 -0.02 -0.02 15 6 0.01 -0.00 0.02 -0.00 -0.00 -0.00 0.03 -0.00 0.06 16 6 0.01 -0.05 -0.01 0.00 -0.00 -0.00 -0.00 0.02 0.01 17 6 0.02 -0.08 -0.02 0.00 -0.00 -0.00 -0.00 0.02 0.01 18 6 0.01 0.00 -0.01 -0.00 -0.04 -0.00 0.11 0.04 -0.06 19 6 -0.01 0.06 0.01 -0.00 0.00 0.00 0.01 -0.01 -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 -0.03 -0.00 0.00 0.36 0.09 -0.07 23 6 -0.01 0.05 0.01 -0.00 0.00 0.00 0.00 -0.01 -0.00 24 6 -0.00 -0.00 -0.00 -0.01 0.05 0.02 0.01 0.01 -0.01 25 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 26 6 -0.01 0.01 -0.01 0.02 -0.10 -0.02 -0.05 0.00 -0.10 27 6 0.01 -0.00 0.01 -0.01 0.03 0.00 0.05 -0.01 0.13 28 6 -0.01 0.00 -0.01 0.02 -0.09 -0.02 -0.11 -0.01 -0.10 29 6 0.00 -0.00 0.02 -0.01 0.05 0.00 0.01 -0.02 0.15 30 6 0.00 0.00 -0.00 -0.01 0.03 0.01 0.03 0.01 -0.02 31 6 -0.00 -0.00 0.00 0.00 -0.01 -0.01 -0.01 -0.00 0.01 32 1 0.02 -0.03 0.00 0.01 -0.00 -0.00 -0.10 0.04 -0.01 33 1 0.00 -0.04 -0.01 -0.00 -0.00 -0.00 0.01 -0.01 -0.01 34 1 -0.01 -0.05 -0.04 -0.00 -0.00 -0.01 0.03 0.00 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 0.01 0.01 0.04 -0.11 -0.13 37 1 -0.01 -0.03 -0.03 -0.00 -0.00 -0.00 0.04 0.03 0.02 38 1 -0.02 -0.01 -0.05 -0.00 -0.00 -0.00 0.02 0.00 -0.02 39 1 -0.12 0.48 0.10 -0.00 0.01 0.00 0.02 -0.08 -0.00 40 1 0.07 -0.29 -0.07 0.00 -0.01 -0.00 -0.00 0.08 0.02 41 1 -0.16 0.73 0.18 -0.01 0.02 0.01 0.05 -0.16 -0.04 42 1 -0.01 0.01 -0.00 -0.00 -0.00 -0.00 0.03 0.02 0.01 43 1 0.04 0.01 -0.03 -0.06 0.02 0.03 0.58 0.16 -0.24 44 1 -0.00 -0.00 -0.01 0.00 -0.00 -0.00 -0.01 0.01 0.00 45 1 0.01 -0.01 -0.02 -0.10 0.59 0.20 0.02 0.17 -0.05 46 1 0.01 -0.00 0.01 0.04 -0.29 -0.10 0.11 -0.16 0.05 47 1 -0.01 -0.01 -0.01 -0.09 0.58 0.19 -0.20 0.12 0.04 48 1 -0.01 -0.01 0.01 0.06 -0.29 -0.10 -0.10 -0.22 0.08 61 62 63 A A A Frequencies -- 867.9981 868.2806 875.8118 Red. masses -- 1.6051 1.6676 1.4207 Frc consts -- 0.7125 0.7407 0.6421 IR Inten -- 63.6151 52.1708 19.9351 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 -0.01 -0.00 -0.00 0.00 0.00 -0.00 2 9 0.00 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 3 9 0.00 -0.02 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 4 8 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 5 7 0.00 0.00 0.00 -0.00 -0.00 0.00 0.03 0.02 0.02 6 7 0.00 -0.00 -0.00 -0.00 0.02 0.01 0.00 0.00 0.00 7 7 0.00 0.00 0.00 -0.00 0.00 0.00 0.01 0.00 0.00 8 7 0.00 0.00 0.00 0.00 0.00 -0.00 0.03 0.02 0.02 9 7 0.00 -0.00 -0.00 -0.00 0.01 0.00 -0.00 0.00 -0.00 10 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 0.00 -0.00 11 6 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 12 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 13 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 14 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 15 6 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 -0.00 0.00 16 6 -0.02 0.07 0.02 -0.00 0.00 0.00 0.00 -0.00 0.00 17 6 0.00 -0.01 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 18 6 -0.00 0.00 0.00 0.02 -0.08 -0.02 -0.00 -0.00 -0.00 19 6 0.04 -0.17 -0.04 0.00 -0.01 -0.00 0.00 0.01 0.00 20 6 0.01 -0.06 -0.01 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 -0.12 -0.09 -0.09 22 6 -0.00 -0.00 0.00 0.01 0.03 -0.00 -0.01 -0.00 -0.00 23 6 -0.02 0.11 0.03 -0.00 0.00 0.00 0.00 -0.00 -0.00 24 6 0.00 -0.01 -0.00 -0.02 0.13 0.04 -0.00 -0.00 0.00 25 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.02 -0.01 -0.01 26 6 0.00 0.00 0.00 0.01 -0.05 -0.02 0.00 0.00 0.00 27 6 -0.00 0.00 0.00 0.02 -0.10 -0.03 -0.00 0.00 -0.00 28 6 0.00 0.00 0.00 -0.00 -0.03 -0.01 0.00 0.00 0.00 29 6 -0.00 0.00 0.00 0.02 -0.10 -0.03 0.00 0.00 -0.00 30 6 0.00 -0.00 -0.00 -0.01 0.08 0.02 -0.00 0.00 0.00 31 6 -0.00 0.00 0.00 0.01 -0.04 -0.01 0.00 0.00 0.00 32 1 0.00 -0.00 -0.00 -0.01 0.00 -0.00 0.01 -0.01 0.00 33 1 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.02 -0.01 34 1 -0.00 -0.01 -0.01 0.00 -0.00 -0.00 0.00 0.01 0.01 35 1 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 36 1 -0.00 0.00 0.00 0.00 -0.01 -0.01 -0.00 0.01 0.01 37 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.01 38 1 -0.00 -0.00 -0.01 0.00 -0.00 0.00 0.01 0.00 -0.01 39 1 -0.03 0.11 0.02 -0.00 0.00 0.00 0.00 -0.00 0.00 40 1 -0.21 0.87 0.21 -0.01 0.04 0.01 0.01 -0.03 -0.00 41 1 -0.06 0.27 0.07 -0.00 0.01 0.00 0.01 -0.00 -0.00 42 1 0.02 0.02 0.02 0.00 0.00 0.00 0.67 0.48 0.50 43 1 -0.01 0.00 0.00 0.03 -0.06 -0.03 -0.01 -0.00 0.00 44 1 0.00 0.00 0.00 0.00 0.00 0.00 0.12 0.09 0.09 45 1 0.00 -0.01 -0.00 -0.03 0.19 0.06 -0.00 -0.00 0.00 46 1 0.00 -0.02 -0.01 -0.09 0.55 0.18 -0.00 0.00 -0.00 47 1 0.00 -0.01 -0.00 -0.05 0.20 0.07 0.00 -0.00 -0.00 48 1 0.01 -0.03 -0.01 -0.12 0.66 0.22 0.00 0.00 -0.00 64 65 66 A A A Frequencies -- 903.0517 903.8657 916.8933 Red. masses -- 2.2175 1.6466 5.0712 Frc consts -- 1.0655 0.7926 2.5119 IR Inten -- 24.7706 9.7884 4.5302 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 -0.04 -0.01 -0.01 2 9 -0.01 0.00 -0.02 0.01 -0.00 0.01 -0.00 0.00 -0.00 3 9 -0.02 -0.00 -0.01 0.01 0.00 0.00 -0.00 -0.00 -0.00 4 8 0.07 0.03 -0.11 -0.04 -0.02 0.06 0.02 0.01 -0.04 5 7 -0.01 -0.01 0.01 0.01 0.01 -0.00 -0.00 0.01 0.01 6 7 0.01 0.00 0.03 -0.01 0.00 -0.02 -0.15 0.02 -0.22 7 7 0.04 0.03 -0.03 0.01 0.01 0.04 0.01 0.00 -0.01 8 7 0.01 0.01 0.02 0.02 0.02 0.01 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 -0.14 -0.02 0.00 0.08 0.01 -0.00 -0.02 -0.03 0.00 11 6 0.02 -0.02 -0.00 -0.01 0.01 0.00 0.06 -0.03 -0.02 12 6 -0.07 -0.03 0.16 0.04 0.01 -0.08 -0.03 0.00 0.04 13 6 -0.04 -0.00 -0.00 0.02 0.00 0.00 -0.01 0.02 0.01 14 6 0.02 0.01 0.02 -0.01 -0.01 -0.01 0.05 0.05 0.04 15 6 0.01 -0.02 0.02 -0.01 0.01 -0.01 -0.04 0.00 -0.08 16 6 0.02 -0.00 0.02 -0.01 0.00 -0.01 0.01 -0.01 0.01 17 6 0.01 -0.00 0.02 -0.00 0.00 -0.01 0.00 -0.00 0.00 18 6 0.01 0.00 -0.01 -0.01 -0.00 0.01 -0.17 -0.06 0.09 19 6 0.04 0.01 -0.01 -0.02 -0.01 0.00 0.01 0.00 0.00 20 6 0.02 -0.00 0.02 -0.01 0.00 -0.01 0.01 -0.01 -0.00 21 6 0.05 0.01 -0.01 0.01 0.02 0.03 0.00 -0.00 -0.00 22 6 -0.04 -0.00 -0.03 0.02 0.00 0.02 0.30 0.00 0.26 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 -0.08 -0.02 0.03 25 6 -0.09 -0.05 -0.06 -0.11 -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 -0.07 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 -0.01 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 0.06 -0.10 -0.01 -0.03 0.06 0.01 0.07 -0.16 -0.09 33 1 -0.01 -0.02 -0.33 0.01 0.01 0.18 -0.02 0.02 -0.10 34 1 0.30 0.16 0.40 -0.16 -0.09 -0.21 0.08 0.07 0.12 35 1 -0.03 -0.02 -0.03 0.02 0.01 0.02 -0.07 -0.11 -0.13 36 1 -0.03 0.08 0.10 0.02 -0.05 -0.06 -0.09 0.20 0.30 37 1 -0.04 -0.03 -0.03 0.02 0.02 0.01 -0.11 -0.03 0.03 38 1 0.07 0.03 -0.12 -0.05 -0.02 0.06 -0.00 0.01 -0.01 39 1 0.04 -0.00 0.05 -0.03 0.00 -0.03 0.01 -0.01 0.01 40 1 0.07 0.02 0.03 -0.04 -0.01 -0.02 0.02 -0.00 0.01 41 1 0.05 0.03 0.01 -0.03 -0.01 -0.01 -0.01 0.06 0.01 42 1 -0.09 -0.11 -0.11 -0.12 -0.06 -0.06 0.01 -0.01 -0.00 43 1 -0.07 -0.00 -0.01 0.04 0.00 0.01 0.54 0.08 0.09 44 1 0.39 0.35 0.36 0.64 0.43 0.45 -0.02 0.00 0.00 45 1 -0.01 -0.00 -0.01 0.00 0.00 0.00 0.09 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 0.01 0.00 0.00 0.15 0.06 0.02 48 1 -0.01 -0.00 0.01 0.01 0.00 -0.01 0.10 0.07 -0.12 67 68 69 A A A Frequencies -- 961.9190 966.8767 974.6240 Red. masses -- 2.9466 3.7585 5.9537 Frc consts -- 1.6064 2.0702 3.3321 IR Inten -- 3.8267 142.0859 13.2478 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 2 9 -0.00 -0.00 -0.01 0.06 -0.02 0.12 -0.01 0.00 -0.02 3 9 -0.01 0.00 -0.00 0.13 0.02 0.04 -0.02 -0.00 -0.01 4 8 -0.01 -0.02 0.04 -0.01 -0.01 -0.00 -0.00 -0.02 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 0.31 -0.27 -0.15 9 7 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 10 6 -0.10 0.24 0.00 0.01 0.02 0.01 0.02 0.02 -0.00 11 6 0.05 0.09 0.13 0.00 0.01 0.01 0.00 0.02 0.02 12 6 0.04 -0.08 0.00 -0.05 -0.03 0.02 -0.01 -0.04 0.02 13 6 -0.02 -0.06 -0.01 0.09 0.05 -0.06 -0.00 -0.01 0.01 14 6 0.01 -0.14 -0.10 -0.00 -0.01 -0.01 -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 0.01 -0.11 0.01 -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 -0.00 -0.00 0.00 -0.01 -0.00 -0.00 19 6 0.02 -0.01 0.01 -0.10 0.03 -0.23 0.01 -0.01 0.04 20 6 -0.00 0.06 0.01 -0.01 -0.04 0.26 -0.00 0.01 -0.05 21 6 0.02 0.01 -0.04 0.00 -0.01 0.01 -0.05 -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 0.01 -0.01 0.00 -0.12 -0.01 -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 -0.02 0.04 0.01 -0.00 0.08 0.04 33 1 0.06 -0.15 -0.05 -0.03 -0.00 -0.21 -0.02 0.03 -0.02 34 1 0.05 -0.22 -0.05 0.14 -0.02 0.11 0.09 -0.17 0.02 35 1 -0.02 0.09 -0.00 0.00 -0.01 -0.01 0.01 0.03 0.02 36 1 0.03 -0.01 -0.20 0.00 -0.02 -0.02 0.01 -0.02 -0.07 37 1 0.06 -0.22 -0.39 0.01 -0.01 -0.01 0.03 -0.02 -0.05 38 1 0.16 -0.02 -0.29 0.04 -0.00 -0.01 -0.02 -0.01 0.00 39 1 -0.05 0.32 0.10 -0.42 0.13 -0.31 0.06 -0.00 0.05 40 1 0.04 0.04 0.05 -0.35 0.05 -0.44 0.04 -0.01 0.07 41 1 0.11 -0.32 -0.09 0.05 -0.16 0.23 -0.01 0.01 -0.05 42 1 0.01 0.02 -0.04 -0.01 0.02 0.02 -0.38 0.31 0.22 43 1 0.03 0.02 0.01 0.00 0.00 0.00 0.00 0.00 -0.00 44 1 -0.00 -0.01 -0.00 -0.05 0.04 0.01 -0.28 0.40 -0.01 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 -- 979.6787 985.1387 999.5182 Red. masses -- 1.3292 1.4797 1.3552 Frc consts -- 0.7516 0.8461 0.7977 IR Inten -- 0.0268 2.8001 0.2054 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 0.01 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 0.08 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 -0.02 -0.01 0.01 0.00 -0.01 -0.00 0.02 0.01 25 6 0.00 0.00 -0.00 0.00 0.00 -0.01 0.00 -0.00 0.00 26 6 -0.02 0.10 0.03 -0.00 0.00 -0.00 -0.01 0.05 0.02 27 6 -0.01 0.04 0.01 0.00 -0.00 0.00 0.02 -0.11 -0.04 28 6 0.02 -0.11 -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 0.02 -0.00 0.11 -0.00 0.00 -0.00 34 1 -0.00 0.00 -0.00 -0.08 0.00 -0.07 0.00 0.00 0.00 35 1 -0.00 0.00 0.00 -0.03 -0.06 -0.05 0.00 -0.00 -0.00 36 1 0.00 0.00 -0.00 -0.04 0.09 0.18 0.00 -0.00 -0.00 37 1 0.00 -0.00 -0.00 -0.07 0.03 0.10 0.00 0.00 0.00 38 1 -0.00 -0.00 0.00 -0.04 -0.00 -0.02 -0.00 0.00 0.00 39 1 -0.00 0.00 -0.00 -0.17 0.71 0.16 -0.00 0.01 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 -0.11 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 -0.00 44 1 -0.00 0.00 -0.00 0.01 0.00 -0.01 0.00 -0.00 0.00 45 1 0.09 -0.57 -0.19 -0.01 0.00 -0.00 0.04 -0.24 -0.08 46 1 0.04 -0.26 -0.07 -0.00 -0.00 0.01 -0.11 0.65 0.19 47 1 -0.11 0.63 0.20 -0.02 -0.00 -0.00 -0.04 0.25 0.07 48 1 -0.05 0.25 0.08 -0.01 -0.00 0.01 0.10 -0.57 -0.18 73 74 75 A A A Frequencies -- 1007.4660 1021.9555 1029.9987 Red. masses -- 2.5247 2.5348 3.3038 Frc consts -- 1.5098 1.5598 2.0651 IR Inten -- 42.6482 73.3788 6.8277 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 -0.01 0.00 5 7 0.01 0.04 0.03 0.03 -0.02 -0.02 0.03 -0.00 -0.03 6 7 -0.00 0.00 -0.02 0.02 0.02 -0.09 0.01 -0.01 0.05 7 7 0.05 -0.00 -0.07 -0.09 -0.01 0.13 -0.11 -0.02 0.17 8 7 -0.02 0.01 0.02 0.02 0.00 -0.03 0.03 0.00 -0.04 9 7 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.01 0.00 -0.00 10 6 0.15 -0.13 0.05 -0.03 0.02 0.15 -0.01 -0.09 -0.05 11 6 0.00 0.09 0.02 -0.05 -0.01 0.10 0.03 0.05 -0.03 12 6 -0.13 -0.04 0.00 0.00 -0.02 -0.05 -0.01 0.04 0.03 13 6 0.06 0.08 0.04 0.01 -0.02 0.01 -0.04 0.02 -0.00 14 6 -0.07 -0.02 -0.07 -0.03 0.05 -0.11 -0.02 -0.03 0.01 15 6 0.04 -0.00 0.05 0.07 0.00 0.11 0.01 -0.01 -0.01 16 6 0.00 -0.00 -0.01 -0.00 0.00 -0.00 0.00 -0.01 0.01 17 6 0.01 -0.07 -0.01 -0.00 0.02 -0.01 0.01 -0.02 -0.01 18 6 -0.03 -0.00 -0.00 0.01 0.00 -0.00 -0.04 -0.01 -0.00 19 6 -0.04 -0.03 0.06 0.00 0.00 -0.01 0.02 0.01 -0.02 20 6 -0.04 0.05 -0.08 -0.01 -0.01 -0.01 0.01 0.00 0.03 21 6 -0.01 0.01 0.01 0.05 -0.02 -0.05 0.08 -0.03 -0.07 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 0.02 25 6 0.01 -0.02 0.02 -0.02 0.04 -0.02 -0.03 0.05 -0.02 26 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.05 0.03 -0.14 27 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.08 -0.03 0.12 28 6 0.02 0.00 0.01 -0.01 0.00 -0.01 0.11 -0.02 0.14 29 6 0.00 0.00 -0.02 -0.00 -0.00 0.01 -0.05 0.04 -0.16 30 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.02 -0.01 0.01 31 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 32 1 -0.03 0.26 0.09 -0.02 -0.38 -0.09 0.05 0.23 0.09 33 1 -0.11 0.09 -0.34 0.01 -0.10 -0.01 -0.01 0.05 0.04 34 1 0.23 0.08 0.21 -0.07 0.04 -0.06 -0.06 0.22 0.08 35 1 0.11 0.02 0.10 0.11 -0.40 -0.22 -0.00 0.17 0.12 36 1 0.09 -0.28 -0.32 0.02 -0.34 -0.03 0.03 0.03 -0.12 37 1 0.13 0.14 0.14 -0.05 0.23 0.48 0.07 -0.04 -0.14 38 1 -0.10 0.00 0.16 -0.03 0.03 -0.03 -0.05 -0.00 0.10 39 1 -0.09 0.41 0.10 0.01 -0.06 -0.03 -0.02 0.10 0.02 40 1 -0.04 0.01 0.09 0.01 -0.00 -0.00 0.01 0.02 -0.02 41 1 -0.01 -0.17 -0.13 -0.07 0.01 0.01 0.02 -0.04 0.02 42 1 0.02 -0.02 0.01 0.07 -0.04 -0.06 0.14 -0.11 -0.09 43 1 0.02 0.00 -0.00 -0.10 -0.04 0.09 0.11 0.05 -0.11 44 1 -0.06 0.01 0.06 0.12 -0.05 -0.11 0.14 -0.06 -0.13 45 1 0.01 0.00 0.00 -0.02 -0.00 -0.01 -0.28 0.01 -0.15 46 1 0.01 -0.01 -0.01 0.00 -0.01 -0.01 -0.06 -0.10 0.33 47 1 0.02 -0.00 0.01 -0.01 -0.00 -0.00 -0.01 -0.11 0.32 48 1 -0.00 0.02 -0.01 -0.00 0.00 0.01 -0.27 0.00 -0.19 76 77 78 A A A Frequencies -- 1031.8250 1055.8466 1065.0571 Red. masses -- 2.9863 3.9951 2.4240 Frc consts -- 1.8733 2.6241 1.6201 IR Inten -- 28.0281 90.9888 17.2001 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 0.03 -0.00 -0.03 0.02 -0.01 0.02 0.00 -0.00 -0.01 6 7 -0.02 -0.01 0.02 -0.02 -0.02 0.05 0.05 -0.03 0.17 7 7 -0.11 -0.02 0.17 -0.06 -0.00 0.08 0.00 0.00 -0.01 8 7 0.03 0.00 -0.04 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 -0.09 -0.06 0.09 0.20 0.07 -0.03 0.04 0.12 11 6 0.04 0.07 -0.03 -0.00 -0.10 -0.02 0.05 -0.03 0.01 12 6 -0.02 0.04 0.03 -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 0.01 -0.01 0.02 14 6 -0.01 -0.04 0.01 0.05 0.01 0.05 -0.04 0.01 -0.01 15 6 -0.01 -0.01 -0.02 -0.10 0.03 -0.14 -0.01 0.03 -0.11 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 -0.00 -0.02 0.00 0.05 0.01 0.01 -0.02 18 6 -0.02 -0.00 0.00 0.05 0.00 0.01 -0.10 -0.02 0.01 19 6 0.01 0.00 -0.01 -0.12 -0.05 0.11 0.00 0.00 -0.01 20 6 0.01 0.00 0.02 -0.04 0.02 -0.13 -0.02 -0.00 -0.00 21 6 0.09 -0.04 -0.08 0.09 -0.04 -0.09 -0.02 0.01 0.02 22 6 0.01 -0.00 0.01 0.02 0.01 -0.01 -0.01 0.01 -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 -0.11 -0.03 0.05 25 6 -0.03 0.06 -0.01 -0.03 0.04 0.00 0.01 -0.01 -0.00 26 6 0.05 -0.03 0.13 -0.01 0.01 -0.02 0.01 -0.01 0.04 27 6 -0.08 0.02 -0.12 0.01 -0.00 0.02 -0.03 0.00 -0.03 28 6 -0.07 0.02 -0.11 -0.02 -0.00 0.00 0.05 0.00 0.01 29 6 0.05 -0.03 0.12 -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 0.03 0.29 0.10 -0.01 -0.11 -0.05 0.30 -0.14 0.15 33 1 -0.02 0.06 -0.02 -0.11 0.05 -0.43 0.02 -0.09 0.02 34 1 -0.03 0.22 0.11 0.28 -0.13 0.14 -0.04 -0.04 -0.08 35 1 -0.02 0.18 0.12 -0.08 0.03 -0.03 0.09 0.01 0.10 36 1 0.02 0.07 -0.10 -0.06 0.21 0.22 0.05 -0.15 -0.14 37 1 0.06 -0.08 -0.20 -0.07 -0.10 -0.11 0.07 0.11 0.14 38 1 -0.04 -0.01 0.10 0.13 -0.01 -0.24 0.02 0.02 -0.07 39 1 -0.02 0.11 0.03 -0.06 -0.12 -0.04 0.01 -0.03 -0.03 40 1 0.01 0.02 -0.01 -0.06 -0.06 0.17 -0.00 0.00 -0.02 41 1 0.03 -0.03 0.01 0.09 0.09 -0.18 -0.09 -0.02 0.02 42 1 0.16 -0.12 -0.10 0.18 -0.13 -0.10 -0.05 0.05 0.02 43 1 0.05 0.03 -0.03 -0.03 -0.02 0.02 0.49 0.20 -0.48 44 1 0.14 -0.06 -0.14 0.07 -0.03 -0.08 0.00 -0.01 0.00 45 1 0.31 -0.00 0.16 -0.06 -0.00 -0.03 0.21 0.02 0.06 46 1 0.06 0.10 -0.33 -0.02 -0.02 0.08 0.03 0.05 -0.13 47 1 0.05 0.11 -0.29 -0.04 -0.02 0.03 0.09 0.03 -0.03 48 1 0.27 0.01 0.15 -0.04 -0.01 0.01 0.12 0.03 -0.04 79 80 81 A A A Frequencies -- 1096.8643 1107.2138 1120.2077 Red. masses -- 2.9994 2.3902 1.9684 Frc consts -- 2.1261 1.7264 1.4553 IR Inten -- 8.3489 147.6165 5.3666 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 -0.03 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 -0.02 0.17 -0.06 -0.11 0.05 -0.07 0.01 0.07 11 6 0.03 0.09 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 -0.03 -0.01 -0.00 -0.01 14 6 0.04 -0.05 -0.03 0.09 -0.04 -0.07 -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 -0.02 -0.01 0.01 20 6 -0.04 -0.02 0.04 0.02 0.01 -0.04 0.01 0.01 -0.01 21 6 -0.02 0.01 0.01 -0.04 0.02 0.04 -0.03 0.01 0.02 22 6 0.04 0.00 0.02 0.00 0.00 -0.01 0.04 0.00 0.03 23 6 0.04 0.00 0.02 -0.07 -0.01 -0.03 -0.05 -0.01 -0.02 24 6 0.08 0.03 -0.05 0.01 0.00 -0.01 0.03 0.02 -0.04 25 6 0.01 -0.01 -0.00 0.01 -0.01 -0.00 0.01 -0.01 -0.01 26 6 -0.00 0.00 -0.02 0.00 0.00 -0.00 -0.01 -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 -0.02 0.04 0.00 -0.00 0.00 -0.02 -0.01 0.03 30 6 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 0.00 -0.01 31 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 32 1 0.19 0.11 0.19 0.02 0.07 0.14 0.31 0.02 0.08 33 1 -0.02 -0.08 -0.04 0.07 -0.16 0.11 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 -0.15 -0.27 0.12 0.22 0.34 36 1 -0.03 0.13 0.06 -0.07 0.16 0.21 0.09 -0.18 -0.32 37 1 -0.02 -0.12 -0.16 -0.13 -0.16 -0.14 0.19 0.13 0.06 38 1 -0.04 0.02 0.01 -0.09 0.01 0.15 0.06 0.01 -0.10 39 1 0.10 0.05 -0.01 -0.07 0.01 0.01 -0.01 -0.02 -0.00 40 1 -0.19 0.03 -0.30 0.34 -0.01 0.38 0.24 0.00 0.23 41 1 -0.54 -0.18 0.19 0.40 0.13 -0.17 0.19 0.07 -0.07 42 1 -0.04 0.05 0.02 -0.10 0.09 0.04 -0.06 0.05 0.03 43 1 -0.22 -0.09 0.24 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 -0.01 -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 0.06 0.04 -0.08 48 1 -0.09 -0.03 0.04 0.00 -0.00 0.00 -0.15 -0.03 0.03 82 83 84 A A A Frequencies -- 1139.2439 1147.5586 1159.5661 Red. masses -- 1.4236 1.5342 2.3413 Frc consts -- 1.0886 1.1904 1.8548 IR Inten -- 7.0819 45.2625 12.0950 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 2 9 0.00 -0.00 0.01 -0.02 0.00 -0.03 0.00 0.00 0.01 3 9 0.01 0.00 0.00 -0.04 -0.01 -0.01 0.01 0.00 0.00 4 8 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.01 -0.01 0.03 5 7 0.00 0.00 -0.01 0.00 -0.01 -0.01 -0.02 -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 -0.01 -0.02 8 7 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.02 0.02 -0.05 9 7 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 10 6 -0.01 0.00 0.02 -0.03 -0.01 -0.02 0.06 0.01 -0.10 11 6 0.03 -0.01 -0.03 0.03 0.01 0.04 0.07 -0.02 0.12 12 6 0.00 -0.00 -0.00 0.02 0.01 0.01 -0.02 0.03 0.02 13 6 -0.01 -0.00 0.00 0.04 0.02 -0.03 -0.12 -0.01 -0.03 14 6 -0.02 -0.00 0.01 -0.01 0.01 -0.02 -0.02 0.04 -0.07 15 6 -0.01 -0.00 0.02 -0.02 -0.00 -0.03 -0.05 0.01 -0.09 16 6 -0.01 0.00 -0.01 0.07 -0.00 0.06 -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 -0.01 -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 -0.01 -0.09 22 6 -0.01 -0.00 0.00 0.01 0.00 0.00 0.02 0.00 0.00 23 6 -0.01 -0.00 -0.00 0.08 0.01 0.03 -0.03 -0.00 -0.02 24 6 0.05 -0.00 0.04 0.02 0.01 -0.01 0.03 0.01 -0.02 25 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.05 0.01 0.06 26 6 0.04 0.03 -0.06 0.01 0.00 -0.01 0.01 0.00 -0.00 27 6 -0.07 -0.01 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.01 28 6 -0.08 -0.01 -0.02 -0.01 -0.00 -0.00 -0.01 -0.00 -0.00 29 6 0.05 0.02 -0.05 0.00 0.00 0.00 -0.00 -0.00 0.01 30 6 0.03 -0.01 0.05 -0.00 -0.00 0.00 -0.01 -0.00 0.00 31 6 -0.01 0.00 -0.02 -0.00 0.00 -0.00 0.00 0.00 -0.00 32 1 0.03 0.02 -0.01 0.14 -0.03 0.10 0.23 -0.06 0.23 33 1 0.01 -0.02 -0.00 0.03 -0.07 0.03 -0.10 0.38 0.05 34 1 -0.01 0.02 -0.00 -0.04 0.07 0.01 0.12 -0.32 -0.06 35 1 0.02 0.06 0.07 0.04 -0.05 -0.01 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 0.25 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 0.02 -0.43 -0.05 -0.32 0.05 0.02 0.06 40 1 0.08 0.00 0.06 -0.44 -0.03 -0.31 0.26 0.02 0.17 41 1 -0.02 -0.01 0.00 0.49 0.15 -0.12 0.17 0.04 -0.00 42 1 -0.01 0.01 0.01 -0.05 0.05 0.01 0.09 -0.02 -0.10 43 1 0.02 0.01 -0.02 -0.03 -0.01 0.04 -0.03 -0.02 0.04 44 1 0.01 -0.01 -0.01 -0.01 -0.00 0.01 -0.24 0.13 0.20 45 1 0.37 0.07 -0.04 0.02 0.00 -0.01 -0.03 -0.00 -0.01 46 1 -0.36 -0.18 0.41 -0.05 -0.03 0.07 -0.03 -0.03 0.07 47 1 -0.30 -0.14 0.29 -0.03 -0.01 0.02 -0.02 -0.00 -0.00 48 1 0.51 0.09 -0.01 0.05 0.01 0.01 0.01 -0.00 0.01 85 86 87 A A A Frequencies -- 1164.6406 1187.3033 1199.5232 Red. masses -- 1.8076 2.3359 1.4321 Frc consts -- 1.4446 1.9401 1.2140 IR Inten -- 72.3157 22.5339 19.6998 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 2 9 0.00 -0.00 0.00 -0.00 0.00 -0.02 0.00 -0.00 0.00 3 9 -0.00 0.00 -0.00 0.01 0.00 0.00 -0.00 -0.00 -0.00 4 8 0.00 0.00 -0.00 0.01 0.01 -0.03 0.00 -0.00 0.00 5 7 0.05 -0.05 -0.02 0.01 0.01 0.03 -0.00 -0.00 0.00 6 7 0.01 0.00 -0.01 0.03 0.01 -0.02 -0.01 -0.00 0.00 7 7 0.00 -0.03 0.02 0.00 -0.00 -0.00 0.00 0.00 -0.00 8 7 0.07 -0.03 -0.07 0.00 0.00 -0.01 -0.00 0.00 -0.00 9 7 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.05 -0.01 0.02 10 6 -0.02 -0.01 0.02 0.11 0.02 0.17 -0.01 -0.00 -0.01 11 6 -0.01 0.00 -0.03 -0.05 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 0.04 0.01 0.01 -0.15 -0.04 0.01 0.01 0.00 -0.00 14 6 0.00 -0.01 0.02 0.02 -0.03 0.05 -0.00 0.00 -0.00 15 6 0.01 -0.00 0.02 0.01 0.00 0.04 -0.00 -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 -0.01 -0.00 0.00 0.06 0.02 -0.02 -0.00 -0.00 0.00 20 6 -0.01 -0.00 -0.01 0.06 0.00 0.04 -0.00 -0.00 -0.00 21 6 0.02 0.07 -0.09 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 0.00 0.00 0.00 -0.03 -0.01 -0.00 0.00 0.00 0.00 24 6 -0.01 -0.00 0.00 -0.01 -0.01 0.01 -0.03 -0.01 0.02 25 6 -0.08 -0.05 0.16 -0.01 -0.00 0.02 -0.00 0.00 -0.00 26 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.04 -0.01 0.04 27 6 -0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.03 0.01 -0.04 28 6 0.00 0.00 0.00 0.01 -0.00 0.00 -0.01 -0.01 0.04 29 6 0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.02 0.01 -0.03 30 6 0.00 0.00 -0.00 0.01 0.00 -0.00 0.13 0.04 -0.06 31 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.02 -0.01 0.01 32 1 -0.05 0.01 -0.06 -0.20 0.01 -0.20 0.03 -0.00 0.02 33 1 0.01 -0.07 -0.02 -0.09 0.18 -0.02 0.00 -0.00 0.00 34 1 -0.08 0.18 0.01 0.09 -0.14 -0.04 -0.00 -0.00 -0.00 35 1 -0.03 0.05 0.03 -0.09 0.16 0.06 0.01 -0.01 -0.00 36 1 -0.00 0.05 0.01 -0.01 0.17 0.04 0.00 -0.01 -0.00 37 1 0.00 -0.03 -0.05 0.00 -0.11 -0.16 -0.00 0.01 0.01 38 1 0.02 0.00 -0.02 0.02 0.01 -0.02 -0.00 -0.00 0.01 39 1 0.02 0.00 0.02 -0.31 -0.03 -0.32 0.01 0.00 0.01 40 1 -0.06 -0.01 -0.03 0.28 0.03 0.16 -0.01 -0.00 -0.01 41 1 -0.09 -0.02 0.01 0.52 0.15 -0.10 -0.02 -0.00 0.00 42 1 -0.38 0.60 -0.07 0.03 -0.01 -0.02 0.00 -0.01 -0.00 43 1 0.00 0.00 -0.01 0.03 0.02 -0.04 -0.15 -0.05 0.12 44 1 -0.41 0.15 0.40 -0.05 0.02 0.05 -0.00 0.00 0.00 45 1 0.01 0.00 0.00 0.03 0.00 0.01 0.38 0.04 0.07 46 1 0.01 0.00 -0.01 0.04 0.03 -0.07 0.12 0.10 -0.27 47 1 0.00 -0.00 0.00 -0.01 -0.01 0.03 -0.33 -0.22 0.51 48 1 0.00 0.00 -0.00 -0.05 -0.00 -0.01 -0.50 -0.06 -0.08 88 89 90 A A A Frequencies -- 1219.3378 1225.5426 1234.1821 Red. masses -- 2.1679 1.8296 1.9568 Frc consts -- 1.8991 1.6191 1.7561 IR Inten -- 32.8466 39.5880 1.7582 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 0.02 -0.01 6 7 0.04 0.00 0.02 0.00 -0.00 0.01 -0.02 0.00 -0.03 7 7 0.01 -0.01 -0.01 -0.04 0.04 0.01 0.01 -0.02 0.01 8 7 0.00 0.02 -0.02 -0.01 -0.05 0.07 0.01 0.01 -0.02 9 7 -0.05 -0.02 0.02 -0.03 -0.01 0.01 -0.05 -0.02 0.02 10 6 -0.03 -0.02 0.02 0.10 0.05 -0.06 -0.02 -0.00 0.01 11 6 -0.03 0.02 -0.01 0.01 -0.05 0.04 0.02 0.01 -0.01 12 6 0.01 0.01 -0.01 -0.04 -0.02 0.02 0.01 -0.01 0.00 13 6 0.02 0.00 0.01 -0.07 -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 -0.01 0.01 15 6 0.02 0.00 -0.01 -0.01 0.01 -0.03 -0.00 -0.01 0.02 16 6 0.01 0.00 -0.01 -0.03 -0.02 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 0.05 19 6 -0.01 -0.00 0.00 0.02 0.01 -0.01 -0.00 -0.00 0.00 20 6 -0.00 0.00 -0.01 0.01 -0.00 0.02 -0.00 0.00 -0.00 21 6 0.01 -0.01 -0.01 -0.03 0.03 0.01 -0.01 -0.00 0.01 22 6 0.09 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 0.03 -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 0.01 0.00 26 6 -0.05 -0.03 0.06 -0.02 -0.01 0.03 -0.04 -0.02 0.04 27 6 -0.09 -0.03 0.03 -0.03 -0.01 0.00 -0.03 0.00 -0.03 28 6 0.08 0.02 -0.02 0.02 0.01 -0.01 -0.00 0.01 -0.03 29 6 0.08 0.03 -0.04 0.02 0.01 -0.00 0.01 -0.01 0.04 30 6 0.14 0.05 -0.07 0.07 0.02 -0.03 0.16 0.05 -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 -0.01 -0.01 -0.04 33 1 -0.02 0.08 0.05 0.01 -0.15 -0.13 0.01 -0.02 0.01 34 1 0.00 -0.13 -0.07 0.03 0.32 0.20 -0.01 -0.02 -0.02 35 1 -0.03 0.03 -0.01 0.04 -0.11 -0.07 0.00 0.03 0.03 36 1 -0.00 0.05 0.02 -0.01 -0.07 0.04 0.01 -0.00 -0.03 37 1 -0.01 -0.04 -0.04 -0.02 0.06 0.11 0.02 0.00 -0.01 38 1 -0.04 0.00 0.07 0.10 -0.00 -0.16 -0.01 0.00 0.01 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 -0.02 -0.00 -0.01 41 1 -0.02 -0.00 -0.00 0.06 0.01 0.01 -0.01 -0.00 -0.00 42 1 0.11 -0.13 -0.02 -0.35 0.45 0.04 0.10 -0.14 0.00 43 1 -0.45 -0.17 0.37 -0.02 -0.01 0.02 0.46 0.17 -0.37 44 1 -0.09 0.06 0.06 0.33 -0.23 -0.23 -0.13 0.08 0.09 45 1 -0.28 -0.06 0.05 -0.18 -0.03 0.02 -0.50 -0.08 0.01 46 1 -0.28 -0.14 0.29 -0.11 -0.06 0.12 -0.23 -0.12 0.26 47 1 0.20 0.09 -0.17 0.05 0.02 -0.04 -0.04 -0.02 0.02 48 1 0.29 0.06 -0.03 0.02 0.01 -0.01 -0.26 -0.05 0.01 91 92 93 A A A Frequencies -- 1239.9429 1250.0987 1275.7066 Red. masses -- 2.4607 3.8228 1.8589 Frc consts -- 2.2290 3.5198 1.7824 IR Inten -- 11.0059 100.6172 36.6846 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 0.02 -0.00 0.02 3 9 0.01 0.00 0.00 0.08 0.02 0.02 -0.06 -0.01 -0.01 4 8 -0.02 -0.00 0.01 0.00 -0.00 0.01 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 -0.11 0.08 0.00 0.01 -0.01 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 0.06 0.05 -0.04 -0.08 -0.01 -0.10 -0.02 -0.01 -0.01 11 6 0.01 -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 0.00 0.16 -0.00 0.17 0.02 -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 -0.01 0.04 0.00 -0.06 0.25 -0.12 -0.02 -0.05 17 6 0.01 0.01 -0.01 0.13 0.05 -0.09 -0.01 -0.02 0.06 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 0.00 0.01 0.00 -0.01 20 6 0.00 -0.00 0.01 -0.07 -0.00 -0.06 0.04 0.01 0.01 21 6 -0.10 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 -0.01 0.00 -0.02 -0.20 -0.03 -0.08 0.19 0.06 -0.06 24 6 -0.03 -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 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 -0.00 0.01 0.00 0.00 -0.00 0.00 0.00 0.00 28 6 0.00 -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 -0.02 -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 -0.07 0.14 0.07 0.05 -0.07 0.01 0.00 0.01 0.01 33 1 0.08 -0.25 -0.11 0.01 -0.01 0.04 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 -0.09 -0.06 0.01 -0.02 -0.01 -0.00 -0.00 -0.00 36 1 -0.01 -0.05 0.04 0.00 -0.02 -0.01 0.00 -0.00 -0.00 37 1 -0.02 0.04 0.07 0.00 0.01 0.02 -0.00 0.00 0.00 38 1 0.07 0.00 -0.13 0.01 0.00 0.06 0.02 0.01 0.02 39 1 -0.04 -0.00 -0.06 -0.43 0.03 -0.62 -0.55 -0.05 -0.42 40 1 0.11 0.01 0.08 0.27 -0.00 0.29 0.36 0.02 0.29 41 1 0.02 0.00 0.00 -0.06 0.01 -0.08 -0.43 -0.14 0.17 42 1 0.24 -0.40 0.07 -0.02 0.03 -0.01 0.01 -0.01 -0.00 43 1 -0.09 -0.04 0.07 0.01 0.01 -0.01 0.00 0.00 0.00 44 1 -0.42 0.26 0.30 0.04 -0.02 -0.03 -0.01 0.01 0.00 45 1 0.07 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 46 1 0.03 0.02 -0.03 -0.00 -0.00 0.00 -0.00 -0.00 0.01 47 1 0.02 0.01 -0.01 -0.01 -0.00 0.00 -0.00 -0.00 0.00 48 1 0.05 0.01 -0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 94 95 96 A A A Frequencies -- 1297.6418 1310.7784 1323.0373 Red. masses -- 4.6642 3.0415 2.6239 Frc consts -- 4.6274 3.0789 2.7061 IR Inten -- 13.2154 54.8278 5.9290 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 0.00 2 9 0.00 -0.00 0.00 0.00 0.00 0.00 0.01 -0.00 0.01 3 9 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 4 8 0.00 0.00 -0.00 0.00 0.00 0.00 0.01 0.01 0.00 5 7 -0.00 -0.01 0.01 -0.04 0.15 -0.07 -0.01 -0.05 0.06 6 7 -0.14 -0.01 -0.07 -0.01 -0.00 -0.00 0.01 0.00 -0.00 7 7 0.00 -0.00 -0.00 -0.07 0.14 -0.03 -0.01 0.04 -0.03 8 7 -0.00 0.01 0.00 0.10 -0.01 -0.13 0.01 0.05 -0.06 9 7 -0.00 -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 -0.01 -0.01 -0.04 -0.02 0.01 11 6 0.05 0.01 0.01 -0.01 0.03 0.01 0.01 -0.10 -0.03 12 6 0.00 0.01 -0.00 0.03 -0.07 0.04 0.00 0.02 -0.03 13 6 0.00 0.00 0.00 0.01 -0.00 0.01 -0.02 -0.05 0.18 14 6 -0.02 -0.00 -0.01 -0.00 -0.01 0.00 0.03 0.05 -0.03 15 6 -0.03 -0.01 0.01 0.00 -0.00 0.00 -0.00 0.00 0.00 16 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.09 0.04 -0.08 17 6 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.07 0.00 -0.09 18 6 0.25 0.01 0.20 0.00 0.00 0.00 -0.01 -0.00 -0.01 19 6 -0.00 -0.00 -0.00 -0.01 -0.00 0.00 -0.07 0.00 -0.08 20 6 0.00 0.00 -0.00 0.00 0.00 -0.01 0.10 0.03 -0.05 21 6 0.00 -0.00 -0.00 -0.02 -0.01 0.03 0.01 -0.04 0.02 22 6 0.00 0.03 -0.14 0.00 0.00 -0.00 0.00 -0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.03 0.13 24 6 0.01 -0.09 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 0.22 -0.01 -0.02 0.04 26 6 -0.14 -0.01 -0.05 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 27 6 -0.02 0.02 -0.07 0.00 0.00 -0.00 0.00 0.00 -0.01 28 6 0.07 0.04 -0.09 0.00 0.00 -0.00 0.00 0.00 -0.01 29 6 -0.08 0.01 -0.09 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 30 6 0.08 -0.02 0.11 0.00 -0.00 0.01 0.01 -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 0.01 -0.00 -0.03 0.07 -0.13 -0.02 -0.23 0.72 0.27 33 1 0.01 -0.04 -0.01 -0.04 0.23 0.03 0.02 -0.11 0.04 34 1 -0.03 0.01 -0.01 0.10 -0.35 -0.04 -0.09 0.20 0.01 35 1 0.04 0.01 0.05 -0.01 0.02 0.01 0.04 -0.13 -0.11 36 1 -0.00 -0.02 -0.02 0.00 0.01 -0.03 -0.02 -0.07 0.13 37 1 0.04 0.02 0.01 0.01 -0.01 -0.02 -0.09 0.05 0.11 38 1 0.00 0.00 -0.00 0.00 -0.00 0.01 0.12 0.01 -0.17 39 1 -0.01 0.00 -0.01 -0.02 -0.00 -0.02 -0.04 0.00 -0.06 40 1 0.00 -0.00 0.00 -0.01 -0.00 -0.00 0.03 0.01 0.00 41 1 -0.01 -0.00 0.00 -0.03 -0.01 0.00 -0.07 -0.02 0.00 42 1 0.01 -0.01 -0.00 0.06 -0.10 0.02 0.08 -0.13 0.02 43 1 0.02 0.04 -0.17 -0.00 0.00 -0.00 -0.00 -0.01 0.00 44 1 -0.02 0.02 0.01 0.52 -0.56 -0.15 0.04 -0.05 -0.00 45 1 -0.44 -0.05 -0.08 -0.01 -0.00 -0.00 0.02 0.00 0.00 46 1 0.25 0.19 -0.48 0.00 0.00 -0.01 -0.01 -0.01 0.02 47 1 0.05 0.03 -0.06 -0.00 -0.00 -0.00 0.01 0.01 -0.01 48 1 0.28 0.07 -0.06 0.00 0.00 -0.00 -0.02 -0.00 -0.00 97 98 99 A A A Frequencies -- 1325.4135 1329.8386 1344.8466 Red. masses -- 2.8850 3.4907 1.7624 Frc consts -- 2.9861 3.6371 1.8780 IR Inten -- 10.6267 20.5447 9.3645 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 2 9 -0.00 0.00 -0.00 0.01 -0.00 0.01 -0.00 -0.00 -0.00 3 9 0.00 0.00 0.00 -0.01 -0.00 0.00 0.00 0.00 -0.00 4 8 -0.00 -0.00 -0.00 0.01 -0.00 0.01 0.01 0.01 -0.01 5 7 0.00 0.01 -0.01 0.02 0.12 -0.11 -0.01 0.06 -0.02 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 0.01 -0.08 0.07 -0.01 -0.01 0.02 8 7 -0.00 -0.01 0.01 -0.01 -0.12 0.13 -0.00 -0.06 0.06 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 -0.03 0.00 -0.06 -0.07 -0.02 0.06 11 6 -0.01 -0.00 -0.00 -0.00 0.05 0.03 -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 0.17 0.03 0.01 -0.05 14 6 0.01 0.00 0.00 -0.01 -0.02 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 -0.01 -0.00 0.01 0.09 0.04 -0.08 -0.03 -0.01 0.02 17 6 0.01 -0.00 0.01 -0.08 0.00 -0.08 0.04 0.00 0.03 18 6 -0.09 -0.00 -0.08 0.00 0.00 0.00 -0.05 -0.00 -0.03 19 6 0.01 -0.00 0.01 -0.09 -0.00 -0.08 0.03 -0.00 0.04 20 6 -0.01 -0.00 0.00 0.11 0.04 -0.05 -0.05 -0.01 0.01 21 6 -0.00 0.01 -0.00 -0.01 0.09 -0.07 0.01 0.05 -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 -0.01 -0.01 -0.03 0.12 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 -0.03 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 -0.06 0.25 -0.00 0.00 -0.00 -0.01 0.00 -0.02 31 6 -0.01 0.01 -0.03 0.00 -0.00 0.00 0.00 -0.00 0.00 32 1 0.05 -0.00 0.05 0.12 -0.36 -0.12 -0.02 0.60 0.35 33 1 -0.01 0.04 0.01 -0.11 0.48 -0.00 -0.10 0.39 0.14 34 1 0.02 -0.02 0.00 0.15 -0.43 -0.04 0.07 -0.21 -0.06 35 1 -0.01 -0.00 -0.02 -0.01 0.03 0.04 0.00 -0.09 -0.11 36 1 0.00 0.01 0.01 0.01 0.00 -0.07 -0.01 -0.03 0.12 37 1 -0.01 -0.01 0.00 0.03 -0.02 -0.06 -0.10 0.01 0.07 38 1 -0.01 -0.00 0.01 -0.05 -0.01 0.07 0.02 0.00 -0.02 39 1 0.00 -0.00 0.01 -0.05 0.00 -0.06 -0.02 -0.01 -0.02 40 1 -0.00 -0.00 -0.00 0.06 0.00 0.04 -0.06 -0.00 -0.05 41 1 0.01 0.00 -0.00 -0.14 -0.04 0.03 0.04 0.01 -0.02 42 1 -0.01 0.02 -0.00 -0.15 0.28 -0.07 -0.01 0.08 -0.06 43 1 -0.11 -0.05 0.14 -0.00 0.00 -0.00 -0.01 -0.01 0.03 44 1 -0.01 0.01 0.00 -0.07 0.10 0.00 -0.03 0.03 0.02 45 1 0.43 0.06 0.02 -0.01 -0.00 -0.00 -0.19 -0.03 -0.02 46 1 -0.24 -0.14 0.33 0.01 0.00 -0.01 0.07 0.05 -0.11 47 1 0.16 0.13 -0.32 -0.00 -0.00 0.01 -0.12 -0.07 0.16 48 1 -0.51 -0.07 -0.07 0.01 0.00 0.00 0.17 0.02 0.03 100 101 102 A A A Frequencies -- 1349.8162 1367.0236 1386.4681 Red. masses -- 2.1304 1.7585 1.8112 Frc consts -- 2.2870 1.9361 2.0513 IR Inten -- 1.8337 11.6214 38.2394 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 -0.02 0.08 6 7 -0.07 -0.01 -0.04 -0.01 -0.00 -0.00 0.01 0.00 0.01 7 7 -0.01 -0.00 0.01 0.05 -0.06 -0.01 -0.06 0.09 -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 -0.01 -0.03 -0.01 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 -0.00 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 0.00 -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 0.11 0.01 0.00 0.01 -0.01 -0.00 -0.00 19 6 0.02 -0.00 0.02 -0.01 -0.00 0.00 -0.01 -0.00 0.00 20 6 -0.02 -0.01 0.00 0.00 0.00 -0.00 0.01 0.00 -0.00 21 6 0.00 0.03 -0.03 0.01 -0.11 0.10 -0.01 0.09 -0.07 22 6 -0.04 -0.00 -0.03 -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 0.01 -0.09 -0.00 0.00 -0.00 0.00 0.00 0.00 25 6 0.02 -0.01 -0.01 -0.07 0.08 0.02 0.09 -0.10 -0.03 26 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 27 6 -0.02 -0.01 0.03 -0.00 -0.00 0.00 0.00 0.00 -0.00 28 6 -0.04 -0.03 0.07 -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 -0.01 0.02 0.00 -0.00 0.00 -0.00 -0.00 -0.00 31 6 -0.00 0.00 -0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 32 1 -0.09 0.29 0.08 0.09 -0.09 0.02 -0.11 -0.18 -0.20 33 1 -0.04 0.17 0.06 -0.21 0.70 0.31 -0.10 0.26 0.33 34 1 0.02 -0.11 -0.04 0.03 0.36 0.15 0.03 0.50 0.19 35 1 0.02 -0.03 -0.02 -0.02 -0.00 -0.01 0.02 0.06 0.06 36 1 -0.01 -0.03 0.04 0.01 -0.00 -0.02 -0.02 0.03 -0.01 37 1 -0.02 0.01 0.03 -0.01 -0.02 -0.02 0.04 0.02 0.03 38 1 0.02 0.00 -0.03 0.07 0.01 -0.13 0.22 0.02 -0.39 39 1 -0.01 -0.00 -0.01 -0.02 -0.01 -0.01 -0.00 -0.00 0.01 40 1 -0.03 -0.00 -0.02 -0.01 -0.00 0.01 0.00 -0.00 0.01 41 1 0.02 0.01 -0.01 -0.04 -0.01 0.01 -0.03 -0.01 0.01 42 1 0.01 0.02 -0.03 -0.21 0.17 0.13 0.23 -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 -0.03 -0.11 -0.17 0.07 0.16 45 1 0.42 0.06 0.03 0.00 0.00 -0.00 -0.00 -0.00 0.00 46 1 -0.15 -0.10 0.21 -0.00 -0.00 0.00 0.00 -0.00 0.00 47 1 0.30 0.18 -0.41 0.01 0.00 -0.01 -0.01 -0.01 0.01 48 1 -0.40 -0.05 -0.06 -0.01 -0.00 -0.00 0.01 0.00 0.00 103 104 105 A A A Frequencies -- 1398.0274 1404.3919 1425.1504 Red. masses -- 1.3879 1.3012 1.3991 Frc consts -- 1.5983 1.5120 1.6743 IR Inten -- 15.9670 9.3549 145.7973 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 0.00 -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 -0.02 0.03 -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 -0.01 0.01 9 7 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 10 6 0.04 0.03 -0.01 0.03 0.01 -0.02 -0.02 0.11 0.00 11 6 -0.08 0.00 -0.06 -0.08 0.00 -0.05 0.03 -0.02 -0.00 12 6 -0.01 -0.02 -0.02 -0.00 0.00 -0.00 0.01 -0.06 -0.03 13 6 -0.01 -0.01 -0.00 -0.00 -0.00 -0.01 0.00 -0.00 -0.02 14 6 0.02 0.06 0.08 0.03 -0.06 -0.08 -0.01 -0.01 -0.02 15 6 0.05 -0.00 0.04 0.03 -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 0.02 17 6 -0.01 -0.00 -0.00 -0.01 -0.00 -0.00 -0.03 -0.01 0.00 18 6 0.01 -0.00 0.01 0.01 0.00 0.00 0.00 0.00 -0.00 19 6 -0.02 -0.00 -0.01 -0.02 -0.00 -0.01 -0.04 -0.01 -0.01 20 6 0.02 0.00 0.00 0.02 0.00 0.00 0.04 0.01 0.01 21 6 -0.01 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 -0.03 -0.00 0.01 -0.01 -0.00 0.00 -0.01 0.01 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 -0.01 -0.00 0.00 -0.01 -0.00 0.00 0.00 -0.00 0.00 29 6 0.01 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 0.49 -0.11 0.36 0.49 -0.10 0.36 -0.13 0.09 -0.07 33 1 -0.00 -0.04 0.03 0.01 -0.04 -0.01 -0.02 0.01 0.14 34 1 0.01 0.18 0.07 -0.00 0.05 0.02 0.04 0.31 0.14 35 1 -0.16 -0.32 -0.28 0.00 0.41 0.15 0.08 0.04 0.09 36 1 0.19 -0.19 -0.26 -0.18 0.26 0.30 -0.06 0.06 0.09 37 1 -0.10 -0.15 -0.37 -0.08 0.09 0.44 0.07 0.04 0.05 38 1 -0.07 -0.01 0.11 0.03 0.00 -0.05 -0.44 -0.05 0.73 39 1 0.01 -0.00 0.02 0.01 -0.00 0.02 0.02 -0.02 0.05 40 1 0.03 -0.00 0.04 0.03 -0.00 0.04 0.04 -0.01 0.06 41 1 -0.03 -0.01 0.02 -0.04 -0.02 0.02 -0.08 -0.03 0.05 42 1 0.06 -0.06 -0.02 0.02 -0.02 -0.00 0.02 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 -0.01 0.01 0.01 0.03 -0.03 -0.01 45 1 -0.01 -0.00 -0.00 -0.01 0.00 -0.00 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 0.01 0.01 -0.02 0.01 0.01 -0.02 0.00 0.00 -0.00 48 1 -0.02 -0.00 -0.00 -0.02 -0.00 -0.00 0.00 0.00 -0.00 106 107 108 A A A Frequencies -- 1437.8594 1440.9287 1478.0725 Red. masses -- 3.0174 3.5384 2.3500 Frc consts -- 3.6755 4.3285 3.0249 IR Inten -- 14.3887 25.8931 38.1136 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 -0.01 5 7 0.00 -0.00 -0.00 0.01 -0.00 -0.02 0.17 -0.14 -0.10 6 7 0.04 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.00 7 7 -0.00 0.00 -0.00 0.00 -0.02 0.01 -0.06 0.05 0.03 8 7 0.00 -0.00 0.00 0.00 0.01 -0.01 0.00 0.03 -0.04 9 7 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 10 6 -0.00 0.00 -0.00 -0.00 -0.06 0.07 -0.02 0.02 -0.01 11 6 0.00 -0.00 0.01 0.02 -0.00 0.01 0.00 -0.01 -0.00 12 6 -0.00 -0.00 -0.00 -0.01 0.04 0.00 -0.09 0.07 -0.01 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 0.16 -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 -0.11 0.06 0.09 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 -0.18 0.00 -0.00 0.01 24 6 0.09 -0.01 0.08 0.00 -0.00 0.00 -0.00 -0.00 -0.00 25 6 0.00 -0.00 0.00 -0.01 0.01 -0.00 0.04 -0.04 -0.02 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 -0.03 0.11 0.00 -0.00 0.00 -0.00 0.00 -0.00 31 6 -0.01 0.01 -0.02 -0.00 0.00 -0.00 0.00 -0.00 0.00 32 1 -0.03 -0.00 -0.03 -0.15 0.11 -0.06 -0.01 0.04 0.01 33 1 -0.00 -0.00 0.01 0.01 -0.05 0.03 -0.13 0.03 0.42 34 1 0.01 0.01 0.00 0.10 -0.28 -0.08 0.63 -0.36 0.13 35 1 0.00 -0.00 0.00 -0.00 -0.06 -0.03 0.08 -0.02 0.05 36 1 -0.00 0.00 -0.00 0.03 -0.05 -0.04 -0.03 -0.03 0.08 37 1 0.01 0.00 -0.00 -0.01 -0.02 -0.06 0.01 0.00 -0.03 38 1 -0.00 -0.00 0.01 0.17 0.02 -0.30 -0.11 -0.02 0.18 39 1 -0.00 0.00 -0.01 0.07 -0.03 0.24 -0.02 0.00 -0.02 40 1 -0.01 0.00 -0.01 0.14 -0.04 0.32 -0.01 0.00 -0.02 41 1 0.02 0.01 -0.01 -0.45 -0.17 0.27 0.01 0.01 -0.01 42 1 0.00 -0.00 -0.00 -0.02 0.01 0.01 0.07 -0.19 0.09 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 -0.13 0.07 0.11 45 1 -0.49 -0.03 -0.15 -0.02 -0.00 -0.01 0.00 0.00 0.00 46 1 0.10 0.13 -0.35 0.00 0.00 -0.01 0.00 -0.00 0.00 47 1 0.07 0.13 -0.35 0.00 0.00 -0.01 0.00 0.00 -0.00 48 1 -0.46 -0.03 -0.16 -0.02 -0.00 -0.01 0.00 0.00 0.00 109 110 111 A A A Frequencies -- 1486.5703 1487.3363 1493.7360 Red. masses -- 1.2534 1.1342 1.2032 Frc consts -- 1.6320 1.4783 1.5817 IR Inten -- 5.7986 14.9690 11.3809 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 0.01 -0.00 0.01 0.00 -0.00 0.00 0.00 5 7 -0.06 0.05 0.01 -0.04 0.03 0.01 -0.02 0.02 0.01 6 7 -0.01 -0.00 0.00 0.01 0.00 -0.00 0.02 0.01 -0.01 7 7 0.04 -0.04 -0.01 0.02 -0.03 -0.00 0.01 -0.01 -0.00 8 7 0.01 -0.02 0.01 0.01 -0.02 0.01 0.00 -0.01 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 -0.01 -0.00 0.00 -0.01 -0.00 0.01 -0.01 0.00 11 6 0.01 0.01 0.00 -0.01 -0.01 0.00 -0.02 0.02 -0.02 12 6 -0.01 0.01 -0.05 -0.01 0.01 -0.03 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 0.03 0.02 -0.01 -0.02 -0.03 0.02 -0.03 0.03 -0.02 15 6 0.02 0.01 -0.01 -0.01 -0.00 0.01 -0.03 -0.01 0.02 16 6 -0.01 -0.00 -0.01 -0.00 0.00 -0.01 -0.00 -0.00 -0.00 17 6 0.01 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 18 6 -0.01 -0.01 0.02 0.01 0.01 -0.01 0.03 0.02 -0.06 19 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 20 6 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 21 6 0.03 -0.00 -0.03 0.02 -0.00 -0.02 0.01 -0.00 -0.01 22 6 0.01 0.00 -0.01 -0.01 -0.00 0.01 -0.02 -0.01 0.05 23 6 0.00 -0.00 0.01 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 -0.04 0.04 0.02 -0.03 0.03 0.01 -0.01 0.01 0.00 26 6 0.00 -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 0.01 -0.02 -0.01 0.03 28 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.01 0.01 29 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 0.00 -0.02 30 6 -0.01 -0.00 0.00 0.01 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 -0.03 -0.03 -0.06 0.04 0.03 0.08 0.12 -0.05 0.06 33 1 0.01 -0.35 0.43 0.00 -0.24 0.30 0.01 -0.07 0.06 34 1 0.44 0.01 0.16 0.31 -0.01 0.10 0.05 0.01 0.02 35 1 -0.07 0.26 0.05 -0.08 -0.27 -0.17 0.54 -0.24 0.31 36 1 0.06 -0.36 0.04 -0.02 0.51 -0.21 -0.18 -0.16 0.46 37 1 -0.41 -0.17 0.02 0.49 0.23 0.08 0.17 -0.04 -0.40 38 1 0.03 0.00 -0.07 0.05 0.01 -0.09 0.04 0.00 -0.08 39 1 -0.01 0.00 -0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 40 1 0.00 0.00 -0.01 0.00 0.00 -0.00 0.01 0.00 0.00 41 1 0.02 0.01 -0.01 0.01 0.00 -0.01 0.01 0.00 -0.00 42 1 -0.00 0.05 -0.03 -0.00 0.03 -0.02 -0.00 0.02 -0.01 43 1 -0.02 -0.01 0.01 0.02 0.01 -0.01 0.08 0.02 -0.02 44 1 0.10 -0.05 -0.08 0.06 -0.03 -0.05 0.02 -0.01 -0.02 45 1 -0.01 -0.00 0.00 0.02 0.00 -0.00 0.05 0.01 -0.00 46 1 -0.01 -0.01 0.02 0.01 0.01 -0.02 0.05 0.03 -0.07 47 1 -0.01 -0.01 0.02 0.01 0.01 -0.02 0.05 0.03 -0.06 48 1 -0.02 -0.00 0.00 0.02 0.00 -0.00 0.07 0.02 -0.01 112 113 114 A A A Frequencies -- 1496.6503 1513.6599 1536.4125 Red. masses -- 2.6828 3.0112 3.5520 Frc consts -- 3.5406 4.0649 4.9402 IR Inten -- 2.4219 164.1295 114.8499 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 0.01 0.00 0.00 -0.00 -0.00 0.06 -0.12 0.04 6 7 -0.03 -0.01 0.00 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 0.01 0.00 -0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 10 6 0.00 -0.00 0.00 -0.03 -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 -0.03 0.00 -0.02 0.00 0.00 0.00 -0.00 0.00 -0.00 15 6 0.10 0.02 -0.00 -0.00 -0.00 0.00 -0.01 -0.00 0.00 16 6 -0.00 0.00 -0.00 -0.09 -0.05 0.12 0.00 0.00 0.00 17 6 0.00 0.00 0.00 -0.11 0.01 -0.14 -0.00 0.00 -0.00 18 6 -0.12 -0.07 0.21 -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 0.05 -0.17 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 0.05 -0.00 0.03 -0.00 -0.00 0.00 0.00 0.00 0.00 27 6 0.07 0.04 -0.10 0.00 0.00 -0.00 0.00 0.00 -0.00 28 6 0.02 0.02 -0.05 0.00 0.00 -0.00 0.00 0.00 -0.00 29 6 0.05 -0.01 0.07 0.00 -0.00 0.00 0.00 -0.00 0.00 30 6 -0.09 -0.01 -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 -0.01 -0.01 0.01 -0.01 0.01 0.00 0.00 -0.00 0.00 33 1 0.01 -0.03 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 -0.22 0.13 -0.06 35 1 0.34 -0.22 0.17 -0.02 0.01 -0.01 -0.00 0.00 -0.00 36 1 -0.15 0.08 0.27 0.01 -0.01 -0.01 0.00 -0.00 -0.00 37 1 0.27 0.05 -0.22 -0.01 -0.01 0.00 -0.00 0.00 0.00 38 1 0.01 0.00 -0.02 0.00 -0.00 -0.03 0.02 0.01 -0.03 39 1 -0.00 0.00 -0.00 0.48 0.03 0.37 -0.00 -0.00 -0.00 40 1 -0.00 -0.00 -0.00 0.38 0.03 0.25 -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 -0.43 -0.08 43 1 -0.27 -0.07 0.06 -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 0.40 -0.22 -0.33 45 1 -0.18 -0.04 0.02 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 46 1 -0.21 -0.12 0.29 -0.00 -0.00 0.00 -0.00 -0.00 0.00 47 1 -0.18 -0.10 0.23 -0.00 -0.00 0.00 -0.00 -0.00 0.00 48 1 -0.27 -0.06 0.05 -0.00 -0.00 0.00 -0.01 -0.00 0.00 115 116 117 A A A Frequencies -- 1545.3835 1550.3970 1590.8307 Red. masses -- 7.4667 3.1961 6.7408 Frc consts -- 10.5063 4.5265 10.0510 IR Inten -- 32.6852 41.8515 0.1765 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 -0.08 -0.03 0.06 7 7 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 8 7 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 9 7 0.00 -0.00 0.00 -0.03 -0.01 0.01 -0.00 0.00 -0.01 10 6 -0.01 0.02 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 11 6 -0.08 -0.03 0.00 -0.01 -0.00 -0.00 -0.02 -0.01 0.00 12 6 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 13 6 0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 14 6 -0.01 -0.01 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 15 6 0.52 0.14 -0.15 0.06 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 -0.08 0.34 25 6 -0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 26 6 0.08 0.00 0.03 -0.12 -0.00 -0.05 -0.16 0.02 -0.16 27 6 0.00 -0.02 0.07 -0.01 -0.03 0.09 -0.01 0.07 -0.23 28 6 -0.02 0.02 -0.07 -0.05 -0.05 0.13 -0.02 -0.08 0.24 29 6 -0.09 0.00 -0.06 -0.13 -0.01 -0.03 0.17 -0.01 0.14 30 6 0.08 -0.02 0.11 0.13 0.05 -0.08 -0.13 0.07 -0.28 31 6 -0.01 0.00 -0.01 -0.00 -0.00 0.00 0.01 -0.01 0.02 32 1 -0.44 0.01 -0.27 -0.03 0.00 -0.02 -0.10 0.00 -0.07 33 1 0.01 -0.01 -0.02 0.00 0.00 -0.01 0.00 -0.00 -0.01 34 1 -0.02 0.01 -0.01 -0.01 0.00 -0.00 -0.00 0.00 -0.00 35 1 0.11 -0.04 0.06 0.01 -0.00 0.01 0.01 -0.00 0.01 36 1 -0.09 0.12 0.13 -0.01 0.02 0.02 -0.01 0.02 0.02 37 1 0.12 0.04 -0.01 0.01 0.00 -0.00 0.01 0.00 -0.00 38 1 -0.02 -0.00 0.05 -0.00 -0.00 0.01 -0.00 -0.00 0.01 39 1 0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 40 1 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 41 1 0.01 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 42 1 0.01 -0.02 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 43 1 0.08 0.01 0.04 -0.19 -0.05 0.06 0.03 -0.00 0.06 44 1 0.01 -0.01 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 45 1 -0.19 -0.03 0.00 0.50 0.08 -0.01 0.28 0.09 -0.14 46 1 0.10 0.04 -0.08 0.24 0.12 -0.25 -0.28 -0.09 0.13 47 1 -0.07 -0.01 -0.01 0.27 0.15 -0.31 0.31 0.12 -0.20 48 1 0.15 0.04 -0.04 0.42 0.07 0.02 -0.28 -0.08 0.11 118 119 120 A A A Frequencies -- 1627.1620 1642.3479 1648.3831 Red. masses -- 8.2004 5.6498 7.5328 Frc consts -- 12.7923 8.9787 12.0593 IR Inten -- 78.4976 168.1350 141.9512 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 2 9 0.01 0.00 -0.01 0.00 0.00 -0.00 -0.01 -0.00 0.00 3 9 0.00 0.01 -0.02 -0.00 0.00 -0.00 -0.01 -0.00 0.00 4 8 -0.01 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 5 7 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 6 7 0.00 0.00 -0.00 0.03 0.01 -0.01 0.00 0.00 0.00 7 7 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 8 7 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 9 7 0.00 0.00 -0.00 -0.01 -0.00 0.01 -0.00 -0.00 0.00 10 6 0.00 -0.01 0.04 -0.00 -0.00 0.00 0.02 0.01 0.00 11 6 0.01 -0.00 -0.00 0.01 0.00 0.00 0.01 -0.01 0.00 12 6 0.01 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.01 13 6 0.03 0.09 -0.34 0.00 0.00 -0.00 -0.23 -0.05 0.00 14 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 15 6 -0.00 -0.00 -0.00 -0.04 -0.01 0.01 -0.00 0.00 -0.00 16 6 -0.10 -0.07 0.19 -0.01 -0.00 0.00 0.38 0.10 -0.03 17 6 0.12 -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 -0.31 -0.04 -0.13 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 -0.12 0.46 -0.00 -0.00 0.00 0.21 0.05 -0.02 24 6 0.00 0.00 -0.00 -0.18 -0.05 0.06 -0.00 -0.00 0.00 25 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 26 6 -0.00 -0.00 0.00 0.30 0.07 -0.05 0.01 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 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 36 1 0.00 -0.00 -0.00 0.01 -0.01 -0.01 -0.00 0.01 0.00 37 1 0.00 0.00 -0.00 -0.00 0.00 0.00 0.01 0.01 0.01 38 1 0.01 -0.00 -0.01 0.00 0.00 -0.00 -0.01 0.00 0.01 39 1 -0.35 -0.05 -0.16 0.00 -0.00 0.00 -0.19 0.03 -0.31 40 1 0.32 0.07 0.02 -0.00 0.00 -0.00 0.18 -0.04 0.32 41 1 -0.24 -0.02 -0.16 -0.01 -0.00 0.00 0.32 0.11 -0.16 42 1 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 43 1 0.00 -0.00 -0.00 0.01 0.00 -0.01 0.00 -0.00 -0.00 44 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 45 1 0.00 0.00 0.00 -0.39 -0.03 -0.11 -0.01 -0.00 -0.00 46 1 0.00 0.00 -0.00 -0.10 -0.12 0.32 -0.00 -0.00 0.01 47 1 -0.00 -0.00 0.00 0.11 0.13 -0.33 0.00 0.00 -0.01 48 1 -0.00 -0.00 -0.00 0.37 0.03 0.11 0.01 0.00 0.00 121 122 123 A A A Frequencies -- 2316.8354 3047.3390 3083.0837 Red. masses -- 12.6806 1.0357 1.0837 Frc consts -- 40.1032 5.6668 6.0690 IR Inten -- 286.6221 30.9485 3.8688 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 -0.09 -0.02 -0.01 34 1 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.03 0.03 -0.06 35 1 0.00 0.00 -0.00 -0.26 -0.18 0.31 0.08 0.05 -0.10 36 1 -0.00 0.00 0.00 0.55 0.09 0.22 0.01 -0.00 0.01 37 1 -0.00 -0.00 -0.00 -0.25 0.57 -0.21 -0.02 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 -- 3087.9206 3109.9553 3138.2304 Red. masses -- 1.0633 1.1023 1.1015 Frc consts -- 5.9735 6.2813 6.3916 IR Inten -- 22.6153 37.0919 14.7500 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 0.00 -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 -0.07 -0.05 0.08 -0.02 -0.02 0.03 -0.08 -0.06 0.10 33 1 0.86 0.18 0.10 0.01 0.00 0.00 0.01 0.00 0.00 34 1 -0.18 -0.16 0.37 -0.00 -0.00 0.00 0.01 0.01 -0.01 35 1 0.01 0.01 -0.01 -0.07 -0.02 0.05 -0.51 -0.33 0.63 36 1 -0.00 -0.00 -0.00 0.64 0.12 0.26 -0.33 -0.05 -0.15 37 1 -0.00 0.01 -0.00 0.26 -0.61 0.21 0.11 -0.21 0.07 38 1 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 39 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 40 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 41 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 42 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 43 1 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 44 1 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 45 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 46 1 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 47 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 48 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 127 128 129 A A A Frequencies -- 3156.7501 3188.1676 3193.7481 Red. masses -- 1.1030 1.0883 1.0904 Frc consts -- 6.4760 6.5176 6.5530 IR Inten -- 0.8623 6.4782 3.3449 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 0.00 27 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.02 -0.00 0.02 28 6 -0.00 0.00 0.00 0.04 -0.00 0.03 -0.01 0.00 -0.00 29 6 0.00 0.00 0.00 -0.00 0.00 -0.01 0.00 0.03 -0.08 30 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 31 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 32 1 -0.01 -0.01 0.02 -0.00 -0.00 -0.00 0.00 0.00 -0.00 33 1 -0.42 -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 -0.01 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 -0.25 0.75 0.00 0.02 -0.05 46 1 0.00 0.00 0.00 -0.03 0.00 -0.02 -0.27 0.01 -0.19 47 1 0.00 -0.00 0.00 -0.50 0.02 -0.34 0.06 -0.00 0.04 48 1 -0.00 0.00 -0.00 -0.00 -0.03 0.08 -0.04 -0.29 0.89 130 131 132 A A A Frequencies -- 3202.8737 3203.1488 3214.1508 Red. masses -- 1.0954 1.0900 1.0936 Frc consts -- 6.6209 6.5889 6.6563 IR Inten -- 6.7622 0.7109 0.8040 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 2 9 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 3 9 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 4 8 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 5 7 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 6 7 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 7 7 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 8 7 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 9 7 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 10 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 11 6 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 12 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 13 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 14 6 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 15 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 16 6 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 -0.00 -0.00 0.00 -0.02 -0.01 0.03 -0.00 -0.00 0.00 18 6 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 19 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 20 6 -0.00 0.00 -0.00 -0.02 0.01 -0.07 0.00 -0.00 0.00 21 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 22 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 23 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 24 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 25 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 26 6 0.00 0.02 -0.05 -0.00 -0.00 0.00 0.00 -0.00 0.00 27 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.07 0.00 -0.05 28 6 -0.06 0.00 -0.04 0.00 -0.00 0.00 0.00 -0.00 0.00 29 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 -0.03 30 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 31 6 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 32 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 33 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 34 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 35 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 36 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 37 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 38 1 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 39 1 0.00 0.00 -0.00 0.29 0.14 -0.33 0.00 0.00 -0.00 40 1 0.00 0.00 -0.00 0.03 0.01 -0.03 0.00 0.00 -0.00 41 1 0.00 -0.00 0.00 0.30 -0.12 0.82 -0.00 0.00 -0.00 42 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 43 1 -0.03 0.00 -0.04 0.00 -0.00 0.00 0.00 -0.00 0.00 44 1 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 45 1 -0.02 -0.19 0.57 0.00 0.00 -0.00 0.00 0.01 -0.03 46 1 0.05 -0.00 0.04 -0.00 0.00 -0.00 0.78 -0.03 0.53 47 1 0.65 -0.03 0.44 -0.00 0.00 -0.00 -0.04 0.00 -0.03 48 1 -0.00 0.00 -0.01 -0.00 -0.00 0.00 -0.02 -0.10 0.31 133 134 135 A A A Frequencies -- 3216.3057 3217.2171 3252.0015 Red. masses -- 1.0934 1.0937 1.0970 Frc consts -- 6.6643 6.6696 6.8352 IR Inten -- 3.2311 2.0536 1.4386 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 0.02 -0.03 0.04 0.02 -0.04 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 0.04 0.02 -0.05 -0.04 -0.02 0.04 -0.00 -0.00 0.00 20 6 -0.01 0.00 -0.03 -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 -0.36 -0.18 0.40 -0.42 -0.21 0.48 -0.00 -0.00 0.00 40 1 -0.46 -0.24 0.54 0.40 0.21 -0.47 0.00 0.00 -0.00 41 1 0.11 -0.05 0.31 0.11 -0.05 0.30 -0.00 0.00 -0.00 42 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.11 0.10 -0.25 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 0.69 -0.66 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 -- 3255.5093 3259.1327 3594.9723 Red. masses -- 1.0950 1.1014 1.0678 Frc consts -- 6.8374 6.8926 8.1310 IR Inten -- 4.0958 3.1511 496.4274 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 2 9 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 3 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.01 -0.06 0.01 5 7 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 6 7 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 7 7 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 8 7 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 9 7 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 10 6 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 11 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 12 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 13 6 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 14 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 15 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 16 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 17 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 18 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 19 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 20 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 21 6 0.00 0.00 -0.00 0.03 0.03 -0.07 -0.00 0.00 0.00 22 6 -0.05 0.00 -0.07 0.00 0.00 0.00 -0.00 -0.00 -0.00 23 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 24 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 25 6 0.00 -0.00 0.00 -0.00 -0.02 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 -0.15 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 -0.37 -0.33 0.81 -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 0.21 -0.20 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 -- 6676.70428******************** X 0.99973 0.01795 -0.01462 Y -0.01253 0.95059 0.31019 Z 0.01946 -0.30993 0.95056 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.01297 0.00296 0.00282 Rotational constants (GHZ): 0.27030 0.06168 0.05870 Zero-point vibrational energy 934122.0 (Joules/Mol) 223.26050 (Kcal/Mol) Warning -- explicit consideration of 43 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 13.39 17.33 33.96 51.86 59.35 (Kelvin) 69.42 79.59 98.50 103.10 136.12 172.35 199.14 205.78 230.99 263.09 283.21 307.30 321.69 339.72 340.06 395.56 404.59 408.11 427.89 453.10 483.03 508.96 550.36 569.33 585.55 588.12 635.80 671.82 692.47 743.27 757.77 772.86 816.32 821.91 829.82 833.79 872.67 880.95 896.05 920.40 947.61 950.12 981.71 992.23 1014.79 1051.67 1056.94 1068.88 1091.82 1109.03 1112.38 1118.33 1203.76 1216.98 1227.94 1248.86 1249.26 1260.10 1299.29 1300.46 1319.20 1383.99 1391.12 1402.27 1409.54 1417.39 1438.08 1449.52 1470.37 1481.94 1484.57 1519.13 1532.38 1578.14 1593.03 1611.73 1639.12 1651.08 1668.36 1675.66 1708.26 1725.85 1754.36 1763.28 1775.71 1784.00 1798.61 1835.46 1867.02 1885.92 1903.56 1906.97 1913.34 1934.93 1942.08 1966.84 1994.82 2011.45 2020.61 2050.47 2068.76 2073.18 2126.62 2138.84 2139.95 2149.15 2153.35 2177.82 2210.55 2223.46 2230.68 2288.85 2341.12 2362.97 2371.66 3333.41 4384.44 4435.87 4442.83 4474.53 4515.21 4541.86 4587.06 4595.09 4608.22 4608.62 4624.45 4627.55 4628.86 4678.90 4683.95 4689.17 5172.36 Zero-point correction= 0.355788 (Hartree/Particle) Thermal correction to Energy= 0.382424 Thermal correction to Enthalpy= 0.383368 Thermal correction to Gibbs Free Energy= 0.294554 Sum of electronic and zero-point Energies= -1795.465759 Sum of electronic and thermal Energies= -1795.439124 Sum of electronic and thermal Enthalpies= -1795.438179 Sum of electronic and thermal Free Energies= -1795.526994 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 239.975 102.193 186.926 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 44.115 Rotational 0.889 2.981 37.039 Vibrational 238.197 96.232 105.773 Vibration 1 0.593 1.987 8.154 Vibration 2 0.593 1.987 7.641 Vibration 3 0.593 1.985 6.306 Vibration 4 0.594 1.982 5.465 Vibration 5 0.594 1.981 5.198 Vibration 6 0.595 1.978 4.888 Vibration 7 0.596 1.975 4.618 Vibration 8 0.598 1.969 4.197 Vibration 9 0.598 1.968 4.107 Vibration 10 0.603 1.953 3.563 Vibration 11 0.609 1.933 3.104 Vibration 12 0.614 1.915 2.826 Vibration 13 0.616 1.910 2.763 Vibration 14 0.622 1.891 2.543 Vibration 15 0.630 1.863 2.299 Vibration 16 0.636 1.844 2.162 Vibration 17 0.644 1.820 2.013 Vibration 18 0.649 1.805 1.930 Vibration 19 0.655 1.785 1.832 Vibration 20 0.655 1.785 1.830 Vibration 21 0.677 1.720 1.565 Vibration 22 0.681 1.708 1.526 Vibration 23 0.682 1.704 1.512 Vibration 24 0.691 1.679 1.431 Vibration 25 0.702 1.645 1.336 Vibration 26 0.717 1.604 1.232 Vibration 27 0.730 1.568 1.149 Vibration 28 0.752 1.507 1.029 Vibration 29 0.762 1.479 0.979 Vibration 30 0.772 1.455 0.937 Vibration 31 0.773 1.451 0.931 Vibration 32 0.802 1.379 0.821 Vibration 33 0.824 1.323 0.746 Vibration 34 0.838 1.292 0.707 Vibration 35 0.872 1.213 0.618 Vibration 36 0.882 1.191 0.595 Vibration 37 0.892 1.168 0.571 Vibration 38 0.923 1.102 0.509 Vibration 39 0.927 1.093 0.502 Vibration 40 0.933 1.082 0.491 Vibration 41 0.936 1.076 0.486 Vibration 42 0.965 1.018 0.439 Vibration 43 0.972 1.006 0.429 Q Log10(Q) Ln(Q) Total Bot 0.327211-135 -135.485172 -311.966138 Total V=0 0.146529D+29 28.165923 64.854434 Vib (Bot) 0.328342-151 -151.483674 -348.804049 Vib (Bot) 1 0.222662D+02 1.347646 3.103070 Vib (Bot) 2 0.171988D+02 1.235499 2.844841 Vib (Bot) 3 0.877576D+01 0.943285 2.171993 Vib (Bot) 4 0.574198D+01 0.759062 1.747804 Vib (Bot) 5 0.501507D+01 0.700277 1.612447 Vib (Bot) 6 0.428507D+01 0.631958 1.455136 Vib (Bot) 7 0.373505D+01 0.572296 1.317761 Vib (Bot) 8 0.301309D+01 0.479012 1.102967 Vib (Bot) 9 0.287746D+01 0.459010 1.056909 Vib (Bot) 10 0.217151D+01 0.336762 0.775424 Vib (Bot) 11 0.170601D+01 0.231982 0.534157 Vib (Bot) 12 0.146969D+01 0.167226 0.385052 Vib (Bot) 13 0.142053D+01 0.152452 0.351033 Vib (Bot) 14 0.125903D+01 0.100036 0.230342 Vib (Bot) 15 0.109731D+01 0.040330 0.092862 Vib (Bot) 16 0.101421D+01 0.006126 0.014105 Vib (Bot) 17 0.928583D+00 -0.032179 -0.074095 Vib (Bot) 18 0.883340D+00 -0.053872 -0.124045 Vib (Bot) 19 0.831888D+00 -0.079935 -0.184057 Vib (Bot) 20 0.830977D+00 -0.080411 -0.185153 Vib (Bot) 21 0.701183D+00 -0.154169 -0.354986 Vib (Bot) 22 0.683266D+00 -0.165410 -0.380871 Vib (Bot) 23 0.676504D+00 -0.169730 -0.390817 Vib (Bot) 24 0.640395D+00 -0.193552 -0.445670 Vib (Bot) 25 0.598722D+00 -0.222775 -0.512958 Vib (Bot) 26 0.554574D+00 -0.256041 -0.589555 Vib (Bot) 27 0.520291D+00 -0.283754 -0.653367 Vib (Bot) 28 0.471839D+00 -0.326206 -0.751117 Vib (Bot) 29 0.451840D+00 -0.345015 -0.794426 Vib (Bot) 30 0.435699D+00 -0.360813 -0.830803 Vib (Bot) 31 0.433223D+00 -0.363289 -0.836503 Vib (Bot) 32 0.390606D+00 -0.408261 -0.940056 Vib (Bot) 33 0.362165D+00 -0.441093 -1.015655 Vib (Bot) 34 0.347109D+00 -0.459534 -1.058115 Vib (Bot) 35 0.313428D+00 -0.503862 -1.160184 Vib (Bot) 36 0.304595D+00 -0.516277 -1.188771 Vib (Bot) 37 0.295735D+00 -0.529098 -1.218293 Vib (Bot) 38 0.271963D+00 -0.565490 -1.302090 Vib (Bot) 39 0.269083D+00 -0.570115 -1.312737 Vib (Bot) 40 0.265064D+00 -0.576649 -1.327784 Vib (Bot) 41 0.263077D+00 -0.579918 -1.335310 Vib (Bot) 42 0.244528D+00 -0.611672 -1.408426 Vib (Bot) 43 0.240784D+00 -0.618373 -1.423855 Vib (V=0) 0.147035D+13 12.167421 28.016523 Vib (V=0) 1 0.227718D+02 1.357398 3.125524 Vib (V=0) 2 0.177061D+02 1.248123 2.873909 Vib (V=0) 3 0.928999D+01 0.968015 2.228938 Vib (V=0) 4 0.626371D+01 0.796832 1.834773 Vib (V=0) 5 0.553993D+01 0.743504 1.711982 Vib (V=0) 6 0.481414D+01 0.682519 1.571557 Vib (V=0) 7 0.426837D+01 0.630262 1.451232 Vib (V=0) 8 0.355430D+01 0.550754 1.268157 Vib (V=0) 9 0.342058D+01 0.534100 1.229810 Vib (V=0) 10 0.272833D+01 0.435897 1.003691 Vib (V=0) 11 0.227777D+01 0.357510 0.823197 Vib (V=0) 12 0.205241D+01 0.312265 0.719017 Vib (V=0) 13 0.200596D+01 0.302322 0.696123 Vib (V=0) 14 0.185468D+01 0.268269 0.617712 Vib (V=0) 15 0.170586D+01 0.231943 0.534067 Vib (V=0) 16 0.163076D+01 0.212389 0.489045 Vib (V=0) 17 0.155464D+01 0.191630 0.441244 Vib (V=0) 18 0.151503D+01 0.180422 0.415436 Vib (V=0) 19 0.147059D+01 0.167491 0.385661 Vib (V=0) 20 0.146981D+01 0.167260 0.385130 Vib (V=0) 21 0.136120D+01 0.133921 0.308363 Vib (V=0) 22 0.134667D+01 0.129262 0.297636 Vib (V=0) 23 0.134122D+01 0.127501 0.293583 Vib (V=0) 24 0.131247D+01 0.118089 0.271910 Vib (V=0) 25 0.128004D+01 0.107225 0.246894 Vib (V=0) 26 0.124669D+01 0.095760 0.220495 Vib (V=0) 27 0.122160D+01 0.086928 0.200159 Vib (V=0) 28 0.118748D+01 0.074627 0.171836 Vib (V=0) 29 0.117391D+01 0.069636 0.160343 Vib (V=0) 30 0.116320D+01 0.065654 0.151175 Vib (V=0) 31 0.116158D+01 0.065047 0.149777 Vib (V=0) 32 0.113449D+01 0.054799 0.126180 Vib (V=0) 33 0.111738D+01 0.048203 0.110991 Vib (V=0) 34 0.110867D+01 0.044804 0.103165 Vib (V=0) 35 0.109012D+01 0.037473 0.086284 Vib (V=0) 36 0.108547D+01 0.035619 0.082016 Vib (V=0) 37 0.108091D+01 0.033790 0.077805 Vib (V=0) 38 0.106918D+01 0.029050 0.066890 Vib (V=0) 39 0.106781D+01 0.028493 0.065608 Vib (V=0) 40 0.106591D+01 0.027722 0.063833 Vib (V=0) 41 0.106499D+01 0.027344 0.062962 Vib (V=0) 42 0.105659D+01 0.023907 0.055048 Vib (V=0) 43 0.105496D+01 0.023235 0.053500 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.359206D+09 8.555343 19.699406 Rotational 0.277433D+08 7.443158 17.138505 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000003229 0.000000037 0.000002933 2 9 0.000001491 -0.000000889 -0.000002456 3 9 0.000009374 0.000001183 0.000002783 4 8 -0.000001367 0.000003049 -0.000000004 5 7 0.000008565 -0.000006008 -0.000006025 6 7 0.000005263 -0.000000282 -0.000009607 7 7 0.000000411 -0.000005027 0.000000791 8 7 -0.000012400 -0.000000400 0.000002460 9 7 0.000008150 0.000004084 -0.000004402 10 6 -0.000004212 0.000005059 -0.000003013 11 6 0.000002075 -0.000007773 -0.000000733 12 6 -0.000004289 -0.000000546 0.000003727 13 6 0.000003794 0.000001265 0.000004905 14 6 -0.000000498 0.000002873 -0.000001252 15 6 -0.000004981 -0.000001096 0.000004882 16 6 -0.000004627 -0.000001698 0.000001176 17 6 0.000000247 -0.000000162 0.000000484 18 6 -0.000004587 0.000000477 0.000000033 19 6 0.000012179 0.000000132 0.000005771 20 6 0.000005495 0.000002646 0.000000705 21 6 -0.000001340 0.000008842 0.000002040 22 6 0.000002989 -0.000001977 -0.000003653 23 6 -0.000017580 -0.000001562 -0.000006174 24 6 -0.000000496 0.000001760 0.000001025 25 6 0.000003222 -0.000001030 0.000011830 26 6 -0.000001061 -0.000002712 0.000003209 27 6 0.000001449 0.000000291 -0.000001585 28 6 0.000007891 0.000000880 0.000001466 29 6 -0.000002327 0.000002635 -0.000006295 30 6 -0.000000097 0.000000942 -0.000000744 31 6 -0.000011951 -0.000002313 0.000004392 32 1 -0.000000948 0.000001729 -0.000003273 33 1 -0.000000699 -0.000001871 -0.000000780 34 1 0.000001362 -0.000000050 0.000001388 35 1 0.000000160 0.000000297 -0.000002221 36 1 0.000001166 0.000000423 -0.000000124 37 1 0.000000248 0.000000942 -0.000000610 38 1 -0.000001616 -0.000003030 0.000001766 39 1 -0.000001790 0.000000949 -0.000000871 40 1 -0.000001618 -0.000001103 -0.000000638 41 1 -0.000000857 0.000001227 -0.000000151 42 1 0.000002485 -0.000001147 0.000000573 43 1 -0.000001616 -0.000002695 -0.000000616 44 1 0.000000168 -0.000001232 0.000002977 45 1 0.000001136 0.000000475 -0.000004367 46 1 0.000000004 0.000001251 -0.000000458 47 1 -0.000000985 -0.000000222 -0.000001881 48 1 -0.000000611 0.000001377 0.000000617 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017580 RMS 0.000003951 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000009793 RMS 0.000002066 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 --- 0.00025 0.00229 0.00295 0.00328 0.00516 Eigenvalues --- 0.00559 0.00882 0.00997 0.01438 0.01475 Eigenvalues --- 0.01525 0.01658 0.01695 0.01731 0.01786 Eigenvalues --- 0.01814 0.01937 0.02157 0.02279 0.02300 Eigenvalues --- 0.02343 0.02354 0.02405 0.02452 0.02485 Eigenvalues --- 0.02617 0.02755 0.02869 0.02872 0.03357 Eigenvalues --- 0.03660 0.03732 0.03768 0.04178 0.04349 Eigenvalues --- 0.04481 0.04553 0.04717 0.04882 0.05198 Eigenvalues --- 0.05377 0.05790 0.06150 0.06557 0.07236 Eigenvalues --- 0.07469 0.08194 0.08232 0.08396 0.09464 Eigenvalues --- 0.10043 0.10682 0.10953 0.11188 0.11601 Eigenvalues --- 0.11727 0.11820 0.11922 0.12029 0.12356 Eigenvalues --- 0.12688 0.13423 0.14178 0.14687 0.15790 Eigenvalues --- 0.16181 0.17148 0.17291 0.17613 0.17851 Eigenvalues --- 0.18072 0.18221 0.18736 0.19217 0.19357 Eigenvalues --- 0.19513 0.19778 0.20332 0.20540 0.20667 Eigenvalues --- 0.21759 0.22427 0.22710 0.23005 0.24016 Eigenvalues --- 0.25240 0.25889 0.26076 0.26414 0.27797 Eigenvalues --- 0.28166 0.29124 0.29168 0.30534 0.31137 Eigenvalues --- 0.32930 0.33578 0.33639 0.33843 0.34080 Eigenvalues --- 0.34199 0.34817 0.34848 0.35181 0.35607 Eigenvalues --- 0.35926 0.35941 0.36192 0.36233 0.36347 Eigenvalues --- 0.36646 0.36869 0.36966 0.37015 0.37220 Eigenvalues --- 0.37239 0.37564 0.38416 0.40298 0.41423 Eigenvalues --- 0.41478 0.42305 0.42701 0.43769 0.45076 Eigenvalues --- 0.45106 0.45870 0.46152 0.46952 0.47464 Eigenvalues --- 0.48100 0.48635 0.50605 0.51575 0.51815 Eigenvalues --- 0.55856 0.59413 1.21127 Angle between quadratic step and forces= 73.58 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00023147 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33213 0.00000 0.00000 0.00000 0.00000 3.33214 R2 3.25458 -0.00000 0.00000 -0.00001 -0.00001 3.25457 R3 2.58033 -0.00000 0.00000 -0.00001 -0.00001 2.58032 R4 2.56231 -0.00001 0.00000 -0.00003 -0.00003 2.56228 R5 2.67978 -0.00000 0.00000 -0.00001 -0.00001 2.67978 R6 1.84152 -0.00000 0.00000 -0.00001 -0.00001 1.84152 R7 2.57190 -0.00001 0.00000 -0.00001 -0.00001 2.57189 R8 2.75796 -0.00000 0.00000 -0.00001 -0.00001 2.75795 R9 2.54333 0.00001 0.00000 0.00002 0.00002 2.54334 R10 2.45061 0.00001 0.00000 0.00002 0.00002 2.45063 R11 2.61327 0.00000 0.00000 0.00000 0.00000 2.61327 R12 2.50205 0.00000 0.00000 0.00000 0.00000 2.50206 R13 2.50493 -0.00000 0.00000 -0.00001 -0.00001 2.50493 R14 2.56599 0.00000 0.00000 0.00000 0.00000 2.56599 R15 2.18602 0.00001 0.00000 0.00001 0.00001 2.18603 R16 2.97196 0.00000 0.00000 0.00002 0.00002 2.97199 R17 2.93635 -0.00000 0.00000 0.00001 0.00001 2.93636 R18 2.91750 -0.00001 0.00000 -0.00003 -0.00003 2.91748 R19 2.90849 -0.00000 0.00000 -0.00001 -0.00001 2.90847 R20 2.85761 0.00000 0.00000 -0.00000 -0.00000 2.85761 R21 2.06242 -0.00000 0.00000 -0.00001 -0.00001 2.06242 R22 2.06034 -0.00000 0.00000 -0.00000 -0.00000 2.06034 R23 2.05542 -0.00000 0.00000 -0.00000 -0.00000 2.05542 R24 2.63711 -0.00000 0.00000 -0.00000 -0.00000 2.63711 R25 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R26 2.05808 0.00000 0.00000 0.00000 0.00000 2.05809 R27 2.06247 -0.00000 0.00000 -0.00000 -0.00000 2.06247 R28 2.06352 -0.00000 0.00000 0.00000 0.00000 2.06352 R29 2.61734 -0.00001 0.00000 -0.00002 -0.00002 2.61733 R30 2.63228 -0.00000 0.00000 -0.00000 -0.00000 2.63227 R31 2.04332 0.00000 0.00000 -0.00000 -0.00000 2.04332 R32 2.59414 -0.00000 0.00000 -0.00000 -0.00000 2.59413 R33 2.78569 0.00000 0.00000 0.00000 0.00000 2.78569 R34 2.61693 0.00001 0.00000 0.00002 0.00002 2.61695 R35 2.04417 0.00000 0.00000 0.00000 0.00000 2.04417 R36 2.61514 0.00000 0.00000 0.00001 0.00001 2.61515 R37 2.04514 0.00000 0.00000 0.00000 0.00000 2.04514 R38 2.03892 -0.00000 0.00000 -0.00001 -0.00001 2.03892 R39 2.03737 -0.00000 0.00000 -0.00000 -0.00000 2.03737 R40 2.65577 0.00000 0.00000 0.00000 0.00000 2.65577 R41 2.65405 0.00000 0.00000 0.00000 0.00000 2.65405 R42 2.03948 -0.00000 0.00000 -0.00000 -0.00000 2.03948 R43 2.61851 0.00000 0.00000 0.00001 0.00001 2.61852 R44 2.04599 -0.00000 0.00000 -0.00001 -0.00001 2.04598 R45 2.62159 -0.00000 0.00000 -0.00000 -0.00000 2.62159 R46 2.04376 -0.00000 0.00000 -0.00000 -0.00000 2.04376 R47 2.65369 0.00000 0.00000 0.00000 0.00000 2.65369 R48 2.04613 -0.00000 0.00000 -0.00000 -0.00000 2.04612 R49 2.65054 0.00000 0.00000 0.00001 0.00001 2.65055 R50 2.04637 -0.00000 0.00000 -0.00000 -0.00000 2.04636 R51 2.69927 -0.00000 0.00000 -0.00001 -0.00001 2.69926 A1 1.55844 -0.00000 0.00000 -0.00000 -0.00000 1.55844 A2 1.88991 -0.00000 0.00000 -0.00002 -0.00002 1.88990 A3 2.10509 0.00000 0.00000 0.00001 0.00001 2.10510 A4 1.90538 -0.00000 0.00000 -0.00001 -0.00001 1.90538 A5 2.27271 0.00000 0.00000 -0.00000 -0.00000 2.27270 A6 1.96620 -0.00000 0.00000 -0.00001 -0.00001 1.96619 A7 1.79758 -0.00000 0.00000 -0.00000 -0.00000 1.79757 A8 1.79837 -0.00001 0.00000 -0.00002 -0.00002 1.79835 A9 1.87097 0.00000 0.00000 0.00000 0.00000 1.87097 A10 1.90245 0.00000 0.00000 -0.00000 -0.00000 1.90244 A11 1.92569 -0.00000 0.00000 0.00000 0.00000 1.92569 A12 1.92208 0.00000 0.00000 -0.00000 -0.00000 1.92208 A13 1.90757 -0.00000 0.00000 -0.00000 -0.00000 1.90756 A14 1.93408 0.00000 0.00000 0.00001 0.00001 1.93409 A15 1.94891 0.00000 0.00000 0.00001 0.00001 1.94892 A16 1.98189 0.00000 0.00000 -0.00000 -0.00000 1.98189 A17 1.85368 -0.00000 0.00000 -0.00003 -0.00003 1.85366 A18 1.92197 -0.00000 0.00000 -0.00000 -0.00000 1.92197 A19 1.88900 0.00000 0.00000 0.00001 0.00001 1.88901 A20 1.86280 0.00000 0.00000 0.00002 0.00002 1.86283 A21 1.96122 -0.00000 0.00000 -0.00002 -0.00002 1.96121 A22 1.88669 0.00000 0.00000 0.00001 0.00001 1.88669 A23 1.87206 0.00000 0.00000 0.00001 0.00001 1.87206 A24 1.89591 -0.00000 0.00000 -0.00003 -0.00003 1.89589 A25 1.94465 0.00000 0.00000 0.00003 0.00003 1.94469 A26 1.90175 -0.00000 0.00000 -0.00000 -0.00000 1.90175 A27 2.15193 0.00000 0.00000 0.00000 0.00000 2.15193 A28 2.10871 -0.00000 0.00000 -0.00000 -0.00000 2.10871 A29 2.02250 0.00000 0.00000 -0.00000 -0.00000 2.02250 A30 1.93268 0.00000 0.00000 0.00002 0.00002 1.93270 A31 1.93272 -0.00000 0.00000 -0.00000 -0.00000 1.93272 A32 1.91422 -0.00000 0.00000 -0.00002 -0.00002 1.91420 A33 1.89966 -0.00000 0.00000 0.00000 0.00000 1.89966 A34 1.89531 0.00000 0.00000 -0.00000 -0.00000 1.89530 A35 1.88829 0.00000 0.00000 -0.00000 -0.00000 1.88828 A36 1.97691 0.00000 0.00000 0.00000 0.00000 1.97691 A37 2.10132 0.00000 0.00000 0.00003 0.00003 2.10135 A38 2.20431 -0.00000 0.00000 -0.00003 -0.00003 2.20428 A39 2.08494 -0.00000 0.00000 -0.00001 -0.00001 2.08493 A40 2.03256 0.00000 0.00000 0.00001 0.00001 2.03257 A41 2.16569 -0.00000 0.00000 -0.00000 -0.00000 2.16569 A42 2.13591 0.00000 0.00000 0.00000 0.00000 2.13592 A43 2.06346 0.00000 0.00000 0.00002 0.00002 2.06348 A44 2.08378 -0.00000 0.00000 -0.00002 -0.00002 2.08376 A45 1.99624 0.00000 0.00000 0.00001 0.00001 1.99624 A46 2.08178 0.00000 0.00000 0.00001 0.00001 2.08178 A47 2.20517 -0.00000 0.00000 -0.00001 -0.00001 2.20516 A48 2.04310 0.00000 0.00000 0.00001 0.00001 2.04312 A49 2.11322 0.00000 0.00000 0.00002 0.00002 2.11323 A50 2.12687 -0.00000 0.00000 -0.00003 -0.00003 2.12684 A51 2.06445 0.00000 0.00000 0.00001 0.00001 2.06445 A52 2.11902 0.00000 0.00000 -0.00000 -0.00000 2.11901 A53 2.09972 -0.00000 0.00000 -0.00000 -0.00000 2.09972 A54 1.92638 0.00000 0.00000 0.00001 0.00001 1.92639 A55 2.14718 -0.00000 0.00000 -0.00002 -0.00002 2.14716 A56 2.20961 -0.00000 0.00000 0.00001 0.00001 2.20962 A57 1.92694 0.00000 0.00000 0.00000 0.00000 1.92694 A58 2.10229 -0.00000 0.00000 -0.00003 -0.00003 2.10227 A59 2.25396 0.00000 0.00000 0.00002 0.00002 2.25398 A60 2.06583 0.00000 0.00000 0.00001 0.00001 2.06584 A61 2.08263 0.00000 0.00000 0.00001 0.00001 2.08265 A62 2.13472 -0.00000 0.00000 -0.00002 -0.00002 2.13470 A63 2.12209 0.00000 0.00000 0.00000 0.00000 2.12209 A64 2.09329 -0.00000 0.00000 -0.00001 -0.00001 2.09328 A65 2.06781 0.00000 0.00000 0.00000 0.00000 2.06781 A66 1.99705 0.00001 0.00000 0.00002 0.00002 1.99707 A67 2.12685 -0.00000 0.00000 -0.00002 -0.00002 2.12683 A68 2.15928 -0.00000 0.00000 0.00000 0.00000 2.15928 A69 2.11239 -0.00000 0.00000 -0.00000 -0.00000 2.11238 A70 2.10117 0.00000 0.00000 0.00000 0.00000 2.10117 A71 2.06962 -0.00000 0.00000 -0.00000 -0.00000 2.06961 A72 2.11157 0.00000 0.00000 0.00000 0.00000 2.11157 A73 2.07818 -0.00000 0.00000 -0.00000 -0.00000 2.07818 A74 2.09344 -0.00000 0.00000 -0.00000 -0.00000 2.09343 A75 2.09299 -0.00000 0.00000 -0.00001 -0.00001 2.09298 A76 2.09747 0.00000 0.00000 0.00000 0.00000 2.09747 A77 2.09273 0.00000 0.00000 0.00001 0.00001 2.09273 A78 2.09353 -0.00000 0.00000 -0.00001 -0.00001 2.09352 A79 2.09743 0.00000 0.00000 0.00001 0.00001 2.09744 A80 2.09222 0.00000 0.00000 0.00000 0.00000 2.09223 A81 2.08809 0.00000 0.00000 0.00002 0.00002 2.08810 A82 2.09662 -0.00000 0.00000 -0.00001 -0.00001 2.09660 A83 2.09848 -0.00000 0.00000 -0.00000 -0.00000 2.09848 A84 3.14089 -0.00000 0.00000 -0.00001 -0.00001 3.14088 A85 3.14114 0.00000 0.00000 0.00000 0.00000 3.14114 D1 0.00896 -0.00000 0.00000 0.00000 0.00000 0.00896 D2 3.11446 -0.00000 0.00000 -0.00003 -0.00003 3.11443 D3 -0.00575 0.00000 0.00000 0.00002 0.00002 -0.00573 D4 3.13388 0.00000 0.00000 0.00001 0.00001 3.13389 D5 -2.76960 -0.00000 0.00000 -0.00011 -0.00011 -2.76971 D6 -0.68950 -0.00000 0.00000 -0.00012 -0.00012 -0.68962 D7 1.43803 -0.00000 0.00000 -0.00011 -0.00011 1.43792 D8 3.14082 -0.00000 0.00000 -0.00007 -0.00007 3.14075 D9 -0.00298 0.00000 0.00000 0.00001 0.00001 -0.00297 D10 -1.00937 0.00000 0.00000 0.00004 0.00004 -1.00934 D11 1.08260 -0.00000 0.00000 0.00000 0.00000 1.08260 D12 3.13087 -0.00000 0.00000 0.00001 0.00001 3.13088 D13 2.13495 0.00000 0.00000 -0.00006 -0.00006 2.13489 D14 -2.05626 -0.00000 0.00000 -0.00010 -0.00010 -2.05636 D15 -0.00799 -0.00000 0.00000 -0.00009 -0.00009 -0.00808 D16 -0.00069 0.00000 0.00000 0.00002 0.00002 -0.00066 D17 -3.13723 0.00000 0.00000 0.00002 0.00002 -3.13721 D18 3.13842 0.00000 0.00000 0.00011 0.00011 3.13853 D19 0.00188 0.00000 0.00000 0.00011 0.00011 0.00199 D20 -0.00955 -0.00000 0.00000 -0.00002 -0.00002 -0.00957 D21 -3.11251 0.00000 0.00000 0.00002 0.00002 -3.11250 D22 0.00508 0.00000 0.00000 0.00003 0.00003 0.00511 D23 -3.13473 0.00000 0.00000 0.00002 0.00002 -3.13471 D24 0.00579 -0.00000 0.00000 -0.00004 -0.00004 0.00575 D25 -3.13929 0.00000 0.00000 0.00000 0.00000 -3.13928 D26 0.00394 -0.00000 0.00000 -0.00004 -0.00004 0.00390 D27 3.14026 -0.00000 0.00000 -0.00004 -0.00004 3.14022 D28 -0.00622 0.00000 0.00000 0.00005 0.00005 -0.00617 D29 3.13893 0.00000 0.00000 0.00001 0.00001 3.13894 D30 -0.91354 0.00000 0.00000 -0.00006 -0.00006 -0.91360 D31 1.27226 -0.00000 0.00000 -0.00006 -0.00006 1.27220 D32 -2.96915 0.00000 0.00000 -0.00005 -0.00005 -2.96920 D33 -2.98095 -0.00000 0.00000 -0.00006 -0.00006 -2.98101 D34 -0.79515 -0.00000 0.00000 -0.00006 -0.00006 -0.79521 D35 1.24662 -0.00000 0.00000 -0.00005 -0.00005 1.24657 D36 1.17368 -0.00000 0.00000 -0.00006 -0.00006 1.17361 D37 -2.92371 -0.00000 0.00000 -0.00007 -0.00007 -2.92378 D38 -0.88194 -0.00000 0.00000 -0.00006 -0.00006 -0.88199 D39 1.14422 -0.00000 0.00000 0.00004 0.00004 1.14425 D40 -0.94239 -0.00000 0.00000 0.00005 0.00005 -0.94233 D41 -3.03747 -0.00000 0.00000 0.00005 0.00005 -3.03742 D42 -3.09099 0.00000 0.00000 0.00003 0.00003 -3.09096 D43 1.10559 0.00000 0.00000 0.00005 0.00005 1.10564 D44 -0.98950 0.00000 0.00000 0.00005 0.00005 -0.98944 D45 -0.97822 -0.00000 0.00000 0.00003 0.00003 -0.97819 D46 -3.06483 0.00000 0.00000 0.00005 0.00005 -3.06478 D47 1.12327 0.00000 0.00000 0.00005 0.00005 1.12332 D48 -3.10039 -0.00000 0.00000 -0.00000 -0.00000 -3.10039 D49 0.05219 0.00000 0.00000 0.00002 0.00002 0.05222 D50 1.12967 -0.00000 0.00000 -0.00000 -0.00000 1.12967 D51 -2.00093 -0.00000 0.00000 0.00002 0.00002 -2.00091 D52 -0.99165 -0.00000 0.00000 -0.00000 -0.00000 -0.99166 D53 2.16093 -0.00000 0.00000 0.00002 0.00002 2.16095 D54 1.12867 0.00000 0.00000 -0.00006 -0.00006 1.12861 D55 -0.98031 0.00000 0.00000 -0.00008 -0.00008 -0.98038 D56 -3.06307 0.00000 0.00000 -0.00006 -0.00006 -3.06313 D57 -1.08997 0.00000 0.00000 -0.00006 -0.00006 -1.09002 D58 3.08424 -0.00000 0.00000 -0.00007 -0.00007 3.08416 D59 1.00147 0.00000 0.00000 -0.00006 -0.00006 1.00142 D60 -3.12023 -0.00000 0.00000 -0.00008 -0.00008 -3.12032 D61 1.05397 -0.00000 0.00000 -0.00010 -0.00010 1.05387 D62 -1.02879 -0.00000 0.00000 -0.00009 -0.00009 -1.02888 D63 1.92183 -0.00000 0.00000 -0.00015 -0.00015 1.92168 D64 -1.26091 -0.00000 0.00000 -0.00019 -0.00019 -1.26110 D65 -2.16122 0.00000 0.00000 -0.00015 -0.00015 -2.16136 D66 0.93923 -0.00000 0.00000 -0.00018 -0.00018 0.93904 D67 -0.11461 0.00000 0.00000 -0.00013 -0.00013 -0.11474 D68 2.98583 -0.00000 0.00000 -0.00017 -0.00017 2.98566 D69 0.00796 -0.00000 0.00000 0.00001 0.00001 0.00798 D70 -3.13448 0.00000 0.00000 0.00003 0.00003 -3.13445 D71 3.13907 -0.00000 0.00000 -0.00001 -0.00001 3.13906 D72 -0.00338 -0.00000 0.00000 0.00000 0.00000 -0.00338 D73 3.13449 -0.00000 0.00000 -0.00001 -0.00001 3.13447 D74 0.00219 -0.00000 0.00000 -0.00001 -0.00001 0.00218 D75 0.00311 0.00000 0.00000 0.00001 0.00001 0.00312 D76 -3.12919 0.00000 0.00000 0.00001 0.00001 -3.12918 D77 -3.14081 0.00000 0.00000 0.00000 0.00000 -3.14081 D78 0.00138 0.00000 0.00000 0.00001 0.00001 0.00138 D79 0.00161 -0.00000 0.00000 -0.00001 -0.00001 0.00160 D80 -3.13939 -0.00000 0.00000 -0.00000 -0.00000 -3.13939 D81 -0.00116 -0.00000 0.00000 -0.00001 -0.00001 -0.00118 D82 -3.14050 0.00000 0.00000 0.00000 0.00000 -3.14050 D83 3.13103 -0.00000 0.00000 -0.00001 -0.00001 3.13102 D84 -0.00830 0.00000 0.00000 -0.00000 -0.00000 -0.00830 D85 0.00183 -0.00000 0.00000 -0.00003 -0.00003 0.00180 D86 -3.13758 -0.00000 0.00000 -0.00002 -0.00002 -3.13760 D87 3.14150 -0.00000 0.00000 -0.00002 -0.00002 3.14148 D88 0.00209 -0.00000 0.00000 -0.00001 -0.00001 0.00208 D89 -3.05027 0.00000 0.00000 0.00000 0.00000 -3.05026 D90 0.09235 0.00000 0.00000 -0.00001 -0.00001 0.09233 D91 0.09334 -0.00000 0.00000 -0.00001 -0.00001 0.09333 D92 -3.04723 -0.00000 0.00000 -0.00003 -0.00003 -3.04726 D93 -3.14146 -0.00000 0.00000 -0.00001 -0.00001 -3.14147 D94 0.00060 0.00000 0.00000 0.00000 0.00000 0.00060 D95 -0.00047 -0.00000 0.00000 -0.00001 -0.00001 -0.00048 D96 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D97 3.14126 0.00000 0.00000 0.00002 0.00002 3.14128 D98 -0.00080 0.00000 0.00000 0.00001 0.00001 -0.00079 D99 -0.00256 0.00000 0.00000 0.00001 0.00001 -0.00256 D100 3.13856 -0.00000 0.00000 -0.00001 -0.00001 3.13856 D101 -3.13705 -0.00000 0.00000 -0.00001 -0.00001 -3.13706 D102 0.01079 -0.00000 0.00000 -0.00002 -0.00002 0.01077 D103 0.00353 0.00000 0.00000 0.00001 0.00001 0.00354 D104 -3.13181 0.00000 0.00000 0.00000 0.00000 -3.13181 D105 3.13782 0.00000 0.00000 0.00001 0.00001 3.13783 D106 -0.00266 0.00000 0.00000 0.00001 0.00001 -0.00264 D107 -0.00278 -0.00000 0.00000 -0.00001 -0.00001 -0.00279 D108 3.13993 -0.00000 0.00000 -0.00000 -0.00000 3.13992 D109 -0.00192 -0.00000 0.00000 -0.00000 -0.00000 -0.00192 D110 -3.14035 -0.00000 0.00000 0.00000 0.00000 -3.14035 D111 3.13353 -0.00000 0.00000 0.00000 0.00000 3.13354 D112 -0.00490 0.00000 0.00000 0.00001 0.00001 -0.00489 D113 0.00043 0.00000 0.00000 0.00001 0.00001 0.00044 D114 -3.14016 0.00000 0.00000 0.00000 0.00000 -3.14015 D115 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14090 D116 0.00031 -0.00000 0.00000 -0.00000 -0.00000 0.00031 D117 -0.00050 -0.00000 0.00000 -0.00000 -0.00000 -0.00050 D118 3.14145 0.00000 0.00000 0.00000 0.00000 3.14146 D119 3.13793 -0.00000 0.00000 -0.00000 -0.00000 3.13793 D120 -0.00329 -0.00000 0.00000 0.00000 0.00000 -0.00329 D121 0.00124 0.00000 0.00000 -0.00000 -0.00000 0.00124 D122 -3.14072 -0.00000 0.00000 -0.00000 -0.00000 -3.14072 D123 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D124 -0.00012 -0.00000 0.00000 -0.00000 -0.00000 -0.00013 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000952 0.001800 YES RMS Displacement 0.000231 0.001200 YES Predicted change in Energy=-2.948737D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,15) 1.7633 -DE/DX = 0.0 ! ! R2 R(1,22) 1.7222 -DE/DX = 0.0 ! ! R3 R(2,16) 1.3655 -DE/DX = 0.0 ! ! R4 R(3,23) 1.3559 -DE/DX = 0.0 ! ! R5 R(4,10) 1.4181 -DE/DX = 0.0 ! ! R6 R(4,38) 0.9745 -DE/DX = 0.0 ! ! R7 R(5,7) 1.361 -DE/DX = 0.0 ! ! R8 R(5,12) 1.4594 -DE/DX = 0.0 ! ! R9 R(5,21) 1.3459 -DE/DX = 0.0 ! ! R10 R(6,15) 1.2968 -DE/DX = 0.0 ! ! R11 R(6,18) 1.3829 -DE/DX = 0.0 ! ! R12 R(7,25) 1.324 -DE/DX = 0.0 ! ! R13 R(8,21) 1.3256 -DE/DX = 0.0 ! ! R14 R(8,25) 1.3579 -DE/DX = 0.0 ! ! R15 R(9,31) 1.1568 -DE/DX = 0.0 ! ! R16 R(10,11) 1.5727 -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) 1.5122 -DE/DX = 0.0 ! ! R21 R(11,32) 1.0914 -DE/DX = 0.0 ! ! R22 R(12,33) 1.0903 -DE/DX = 0.0 ! ! R23 R(12,34) 1.0877 -DE/DX = 0.0 ! ! R24 R(13,16) 1.3955 -DE/DX = 0.0 ! ! R25 R(13,17) 1.3991 -DE/DX = 0.0 ! ! R26 R(14,35) 1.0891 -DE/DX = 0.0 ! ! R27 R(14,36) 1.0914 -DE/DX = 0.0 ! ! R28 R(14,37) 1.092 -DE/DX = 0.0 ! ! R29 R(16,19) 1.385 -DE/DX = 0.0 ! ! R30 R(17,20) 1.3929 -DE/DX = 0.0 ! ! R31 R(17,39) 1.0813 -DE/DX = 0.0 ! ! R32 R(18,22) 1.3728 -DE/DX = 0.0 ! ! R33 R(18,24) 1.4741 -DE/DX = 0.0 ! ! R34 R(19,23) 1.3848 -DE/DX = 0.0 ! ! R35 R(19,40) 1.0817 -DE/DX = 0.0 ! ! R36 R(20,23) 1.3839 -DE/DX = 0.0 ! ! R37 R(20,41) 1.0822 -DE/DX = 0.0 ! ! R38 R(21,42) 1.079 -DE/DX = 0.0 ! ! R39 R(22,43) 1.0781 -DE/DX = 0.0 ! ! R40 R(24,26) 1.4054 -DE/DX = 0.0 ! ! R41 R(24,27) 1.4045 -DE/DX = 0.0 ! ! R42 R(25,44) 1.0792 -DE/DX = 0.0 ! ! R43 R(26,28) 1.3857 -DE/DX = 0.0 ! ! R44 R(26,45) 1.0827 -DE/DX = 0.0 ! ! R45 R(27,29) 1.3873 -DE/DX = 0.0 ! ! R46 R(27,46) 1.0815 -DE/DX = 0.0 ! ! R47 R(28,30) 1.4043 -DE/DX = 0.0 ! ! R48 R(28,47) 1.0828 -DE/DX = 0.0 ! ! R49 R(29,30) 1.4026 -DE/DX = 0.0 ! ! R50 R(29,48) 1.0829 -DE/DX = 0.0 ! ! R51 R(30,31) 1.4284 -DE/DX = 0.0 ! ! A1 A(15,1,22) 89.2923 -DE/DX = 0.0 ! ! A2 A(10,4,38) 108.284 -DE/DX = 0.0 ! ! A3 A(7,5,12) 120.6128 -DE/DX = 0.0 ! ! A4 A(7,5,21) 109.1704 -DE/DX = 0.0 ! ! A5 A(12,5,21) 130.2166 -DE/DX = 0.0 ! ! A6 A(15,6,18) 112.655 -DE/DX = 0.0 ! ! A7 A(5,7,25) 102.9935 -DE/DX = 0.0 ! ! A8 A(21,8,25) 103.0393 -DE/DX = 0.0 ! ! A9 A(4,10,11) 107.1987 -DE/DX = 0.0 ! ! A10 A(4,10,12) 109.0023 -DE/DX = 0.0 ! ! A11 A(4,10,13) 110.3336 -DE/DX = 0.0 ! ! A12 A(11,10,12) 110.1271 -DE/DX = 0.0 ! ! A13 A(11,10,13) 109.2954 -DE/DX = 0.0 ! ! A14 A(12,10,13) 110.8146 -DE/DX = 0.0 ! ! A15 A(10,11,14) 111.6644 -DE/DX = 0.0 ! ! A16 A(10,11,15) 113.5542 -DE/DX = 0.0 ! ! A17 A(10,11,32) 106.2083 -DE/DX = 0.0 ! ! A18 A(14,11,15) 110.121 -DE/DX = 0.0 ! ! A19 A(14,11,32) 108.2319 -DE/DX = 0.0 ! ! A20 A(15,11,32) 106.7307 -DE/DX = 0.0 ! ! A21 A(5,12,10) 112.3699 -DE/DX = 0.0 ! ! A22 A(5,12,33) 108.0992 -DE/DX = 0.0 ! ! A23 A(5,12,34) 107.261 -DE/DX = 0.0 ! ! A24 A(10,12,33) 108.6278 -DE/DX = 0.0 ! ! A25 A(10,12,34) 111.4205 -DE/DX = 0.0 ! ! A26 A(33,12,34) 108.9625 -DE/DX = 0.0 ! ! A27 A(10,13,16) 123.2962 -DE/DX = 0.0 ! ! A28 A(10,13,17) 120.8203 -DE/DX = 0.0 ! ! A29 A(16,13,17) 115.8807 -DE/DX = 0.0 ! ! A30 A(11,14,35) 110.7346 -DE/DX = 0.0 ! ! A31 A(11,14,36) 110.7365 -DE/DX = 0.0 ! ! A32 A(11,14,37) 109.6767 -DE/DX = 0.0 ! ! A33 A(35,14,36) 108.8425 -DE/DX = 0.0 ! ! A34 A(35,14,37) 108.5932 -DE/DX = 0.0 ! ! A35 A(36,14,37) 108.1909 -DE/DX = 0.0 ! ! A36 A(1,15,6) 113.2687 -DE/DX = 0.0 ! ! A37 A(1,15,11) 120.3969 -DE/DX = 0.0 ! ! A38 A(6,15,11) 126.2977 -DE/DX = 0.0 ! ! A39 A(2,16,13) 119.4582 -DE/DX = 0.0 ! ! A40 A(2,16,19) 116.4571 -DE/DX = 0.0 ! ! A41 A(13,16,19) 124.0847 -DE/DX = 0.0 ! ! A42 A(13,17,20) 122.3789 -DE/DX = 0.0 ! ! A43 A(13,17,39) 118.2273 -DE/DX = 0.0 ! ! A44 A(20,17,39) 119.3917 -DE/DX = 0.0 ! ! A45 A(6,18,22) 114.3759 -DE/DX = 0.0 ! ! A46 A(6,18,24) 119.2769 -DE/DX = 0.0 ! ! A47 A(22,18,24) 126.347 -DE/DX = 0.0 ! ! A48 A(16,19,23) 117.0611 -DE/DX = 0.0 ! ! A49 A(16,19,40) 121.0784 -DE/DX = 0.0 ! ! A50 A(23,19,40) 121.8605 -DE/DX = 0.0 ! ! A51 A(17,20,23) 118.2841 -DE/DX = 0.0 ! ! A52 A(17,20,41) 121.4108 -DE/DX = 0.0 ! ! A53 A(23,20,41) 120.305 -DE/DX = 0.0 ! ! A54 A(5,21,8) 110.3732 -DE/DX = 0.0 ! ! A55 A(5,21,42) 123.0246 -DE/DX = 0.0 ! ! A56 A(8,21,42) 126.6015 -DE/DX = 0.0 ! ! A57 A(1,22,18) 110.4053 -DE/DX = 0.0 ! ! A58 A(1,22,43) 120.4525 -DE/DX = 0.0 ! ! A59 A(18,22,43) 129.1422 -DE/DX = 0.0 ! ! A60 A(3,23,19) 118.3636 -DE/DX = 0.0 ! ! A61 A(3,23,20) 119.3262 -DE/DX = 0.0 ! ! A62 A(19,23,20) 122.3102 -DE/DX = 0.0 ! ! A63 A(18,24,26) 121.5868 -DE/DX = 0.0 ! ! A64 A(18,24,27) 119.9365 -DE/DX = 0.0 ! ! A65 A(26,24,27) 118.4766 -DE/DX = 0.0 ! ! A66 A(7,25,8) 114.4225 -DE/DX = 0.0 ! ! A67 A(7,25,44) 121.8594 -DE/DX = 0.0 ! ! A68 A(8,25,44) 123.7178 -DE/DX = 0.0 ! ! A69 A(24,26,28) 121.0308 -DE/DX = 0.0 ! ! A70 A(24,26,45) 120.3881 -DE/DX = 0.0 ! ! A71 A(28,26,45) 118.5802 -DE/DX = 0.0 ! ! A72 A(24,27,29) 120.9838 -DE/DX = 0.0 ! ! A73 A(24,27,46) 119.0711 -DE/DX = 0.0 ! ! A74 A(29,27,46) 119.9451 -DE/DX = 0.0 ! ! A75 A(26,28,30) 119.9194 -DE/DX = 0.0 ! ! A76 A(26,28,47) 120.176 -DE/DX = 0.0 ! ! A77 A(30,28,47) 119.9044 -DE/DX = 0.0 ! ! A78 A(27,29,30) 119.9506 -DE/DX = 0.0 ! ! A79 A(27,29,48) 120.1738 -DE/DX = 0.0 ! ! A80 A(30,29,48) 119.8756 -DE/DX = 0.0 ! ! A81 A(28,30,29) 119.6385 -DE/DX = 0.0 ! ! A82 A(28,30,31) 120.1272 -DE/DX = 0.0 ! ! A83 A(29,30,31) 120.2343 -DE/DX = 0.0 ! ! A84 L(9,31,30,47,-1) 179.9598 -DE/DX = 0.0 ! ! A85 L(9,31,30,47,-2) 179.9739 -DE/DX = 0.0 ! ! D1 D(22,1,15,6) 0.5136 -DE/DX = 0.0 ! ! D2 D(22,1,15,11) 178.4453 -DE/DX = 0.0 ! ! D3 D(15,1,22,18) -0.3292 -DE/DX = 0.0 ! ! D4 D(15,1,22,43) 179.5583 -DE/DX = 0.0 ! ! D5 D(38,4,10,11) -158.6864 -DE/DX = 0.0 ! ! D6 D(38,4,10,12) -39.5057 -DE/DX = 0.0 ! ! D7 D(38,4,10,13) 82.393 -DE/DX = 0.0 ! ! D8 D(12,5,7,25) 179.9556 -DE/DX = 0.0 ! ! D9 D(21,5,7,25) -0.1707 -DE/DX = 0.0 ! ! D10 D(7,5,12,10) -57.8329 -DE/DX = 0.0 ! ! D11 D(7,5,12,33) 62.0285 -DE/DX = 0.0 ! ! D12 D(7,5,12,34) 179.3859 -DE/DX = 0.0 ! ! D13 D(21,5,12,10) 122.3234 -DE/DX = 0.0 ! ! D14 D(21,5,12,33) -117.8152 -DE/DX = 0.0 ! ! D15 D(21,5,12,34) -0.4578 -DE/DX = 0.0 ! ! D16 D(7,5,21,8) -0.0394 -DE/DX = 0.0 ! ! D17 D(7,5,21,42) -179.75 -DE/DX = 0.0 ! ! D18 D(12,5,21,8) 179.8182 -DE/DX = 0.0 ! ! D19 D(12,5,21,42) 0.1076 -DE/DX = 0.0 ! ! D20 D(18,6,15,1) -0.5474 -DE/DX = 0.0 ! ! D21 D(18,6,15,11) -178.3338 -DE/DX = 0.0 ! ! D22 D(15,6,18,22) 0.2911 -DE/DX = 0.0 ! ! D23 D(15,6,18,24) -179.6069 -DE/DX = 0.0 ! ! D24 D(5,7,25,8) 0.3317 -DE/DX = 0.0 ! ! D25 D(5,7,25,44) -179.8679 -DE/DX = 0.0 ! ! D26 D(25,8,21,5) 0.2257 -DE/DX = 0.0 ! ! D27 D(25,8,21,42) 179.9235 -DE/DX = 0.0 ! ! D28 D(21,8,25,7) -0.3565 -DE/DX = 0.0 ! ! D29 D(21,8,25,44) 179.8473 -DE/DX = 0.0 ! ! D30 D(4,10,11,14) -52.3418 -DE/DX = 0.0 ! ! D31 D(4,10,11,15) 72.8953 -DE/DX = 0.0 ! ! D32 D(4,10,11,32) -170.1197 -DE/DX = 0.0 ! ! D33 D(12,10,11,14) -170.7958 -DE/DX = 0.0 ! ! D34 D(12,10,11,15) -45.5588 -DE/DX = 0.0 ! ! D35 D(12,10,11,32) 71.4262 -DE/DX = 0.0 ! ! D36 D(13,10,11,14) 67.2466 -DE/DX = 0.0 ! ! D37 D(13,10,11,15) -167.5163 -DE/DX = 0.0 ! ! D38 D(13,10,11,32) -50.5313 -DE/DX = 0.0 ! ! D39 D(4,10,12,5) 65.5589 -DE/DX = 0.0 ! ! D40 D(4,10,12,33) -53.9949 -DE/DX = 0.0 ! ! D41 D(4,10,12,34) -174.0343 -DE/DX = 0.0 ! ! D42 D(11,10,12,5) -177.1007 -DE/DX = 0.0 ! ! D43 D(11,10,12,33) 63.3454 -DE/DX = 0.0 ! ! D44 D(11,10,12,34) -56.6939 -DE/DX = 0.0 ! ! D45 D(13,10,12,5) -56.0481 -DE/DX = 0.0 ! ! D46 D(13,10,12,33) -175.6019 -DE/DX = 0.0 ! ! D47 D(13,10,12,34) 64.3587 -DE/DX = 0.0 ! ! D48 D(4,10,13,16) -177.6393 -DE/DX = 0.0 ! ! D49 D(4,10,13,17) 2.9904 -DE/DX = 0.0 ! ! D50 D(11,10,13,16) 64.7252 -DE/DX = 0.0 ! ! D51 D(11,10,13,17) -114.6451 -DE/DX = 0.0 ! ! D52 D(12,10,13,16) -56.8176 -DE/DX = 0.0 ! ! D53 D(12,10,13,17) 123.8121 -DE/DX = 0.0 ! ! D54 D(10,11,14,35) 64.6682 -DE/DX = 0.0 ! ! D55 D(10,11,14,36) -56.1674 -DE/DX = 0.0 ! ! D56 D(10,11,14,37) -175.501 -DE/DX = 0.0 ! ! D57 D(15,11,14,35) -62.4505 -DE/DX = 0.0 ! ! D58 D(15,11,14,36) 176.7138 -DE/DX = 0.0 ! ! D59 D(15,11,14,37) 57.3803 -DE/DX = 0.0 ! ! D60 D(32,11,14,35) -178.7761 -DE/DX = 0.0 ! ! D61 D(32,11,14,36) 60.3882 -DE/DX = 0.0 ! ! D62 D(32,11,14,37) -58.9453 -DE/DX = 0.0 ! ! D63 D(10,11,15,1) 110.1128 -DE/DX = 0.0 ! ! D64 D(10,11,15,6) -72.2448 -DE/DX = 0.0 ! ! D65 D(14,11,15,1) -123.8286 -DE/DX = 0.0 ! ! D66 D(14,11,15,6) 53.8137 -DE/DX = 0.0 ! ! D67 D(32,11,15,1) -6.5668 -DE/DX = 0.0 ! ! D68 D(32,11,15,6) 171.0755 -DE/DX = 0.0 ! ! D69 D(10,13,16,2) 0.4563 -DE/DX = 0.0 ! ! D70 D(10,13,16,19) -179.5925 -DE/DX = 0.0 ! ! D71 D(17,13,16,2) 179.8553 -DE/DX = 0.0 ! ! D72 D(17,13,16,19) -0.1935 -DE/DX = 0.0 ! ! D73 D(10,13,17,20) 179.593 -DE/DX = 0.0 ! ! D74 D(10,13,17,39) 0.1254 -DE/DX = 0.0 ! ! D75 D(16,13,17,20) 0.178 -DE/DX = 0.0 ! ! D76 D(16,13,17,39) -179.2896 -DE/DX = 0.0 ! ! D77 D(2,16,19,23) -179.9552 -DE/DX = 0.0 ! ! D78 D(2,16,19,40) 0.0789 -DE/DX = 0.0 ! ! D79 D(13,16,19,23) 0.0922 -DE/DX = 0.0 ! ! D80 D(13,16,19,40) -179.8737 -DE/DX = 0.0 ! ! D81 D(13,17,20,23) -0.0666 -DE/DX = 0.0 ! ! D82 D(13,17,20,41) -179.9372 -DE/DX = 0.0 ! ! D83 D(39,17,20,23) 179.395 -DE/DX = 0.0 ! ! D84 D(39,17,20,41) -0.4756 -DE/DX = 0.0 ! ! D85 D(6,18,22,1) 0.1051 -DE/DX = 0.0 ! ! D86 D(6,18,22,43) -179.7699 -DE/DX = 0.0 ! ! D87 D(24,18,22,1) 179.9946 -DE/DX = 0.0 ! ! D88 D(24,18,22,43) 0.1197 -DE/DX = 0.0 ! ! D89 D(6,18,24,26) -174.7674 -DE/DX = 0.0 ! ! D90 D(6,18,24,27) 5.291 -DE/DX = 0.0 ! ! D91 D(22,18,24,26) 5.3479 -DE/DX = 0.0 ! ! D92 D(22,18,24,27) -174.5937 -DE/DX = 0.0 ! ! D93 D(16,19,23,3) -179.9923 -DE/DX = 0.0 ! ! D94 D(16,19,23,20) 0.0341 -DE/DX = 0.0 ! ! D95 D(40,19,23,3) -0.0267 -DE/DX = 0.0 ! ! D96 D(40,19,23,20) 179.9997 -DE/DX = 0.0 ! ! D97 D(17,20,23,3) 179.981 -DE/DX = 0.0 ! ! D98 D(17,20,23,19) -0.0456 -DE/DX = 0.0 ! ! D99 D(41,20,23,3) -0.1469 -DE/DX = 0.0 ! ! D100 D(41,20,23,19) 179.8264 -DE/DX = 0.0 ! ! D101 D(18,24,26,28) -179.7399 -DE/DX = 0.0 ! ! D102 D(18,24,26,45) 0.6181 -DE/DX = 0.0 ! ! D103 D(27,24,26,28) 0.2024 -DE/DX = 0.0 ! ! D104 D(27,24,26,45) -179.4395 -DE/DX = 0.0 ! ! D105 D(18,24,27,29) 179.784 -DE/DX = 0.0 ! ! D106 D(18,24,27,46) -0.1522 -DE/DX = 0.0 ! ! D107 D(26,24,27,29) -0.1594 -DE/DX = 0.0 ! ! D108 D(26,24,27,46) 179.9045 -DE/DX = 0.0 ! ! D109 D(24,26,28,30) -0.1101 -DE/DX = 0.0 ! ! D110 D(24,26,28,47) -179.9288 -DE/DX = 0.0 ! ! D111 D(45,26,28,30) 179.5382 -DE/DX = 0.0 ! ! D112 D(45,26,28,47) -0.2806 -DE/DX = 0.0 ! ! D113 D(24,27,29,30) 0.0247 -DE/DX = 0.0 ! ! D114 D(24,27,29,48) -179.9178 -DE/DX = 0.0 ! ! D115 D(46,27,29,30) 179.9603 -DE/DX = 0.0 ! ! D116 D(46,27,29,48) 0.0179 -DE/DX = 0.0 ! ! D117 D(26,28,30,29) -0.0289 -DE/DX = 0.0 ! ! D118 D(26,28,30,31) 179.992 -DE/DX = 0.0 ! ! D119 D(47,28,30,29) 179.7904 -DE/DX = 0.0 ! ! D120 D(47,28,30,31) -0.1887 -DE/DX = 0.0 ! ! D121 D(27,29,30,28) 0.0712 -DE/DX = 0.0 ! ! D122 D(27,29,30,31) -179.9497 -DE/DX = 0.0 ! ! D123 D(48,29,30,28) -179.9862 -DE/DX = 0.0 ! ! D124 D(48,29,30,31) -0.0071 -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 0.321782D+01 0.817888D+01 0.272818D+02 x -0.202414D+01 -0.514484D+01 -0.171614D+02 y -0.138513D+01 -0.352065D+01 -0.117436D+02 z 0.208294D+01 0.529431D+01 0.176599D+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 0.412987D+03 0.611984D+02 0.680924D+02 aniso 0.250334D+03 0.370956D+02 0.412745D+02 xx 0.541190D+03 0.801961D+02 0.892302D+02 yx 0.433071D+02 0.641744D+01 0.714037D+01 yy 0.298531D+03 0.442377D+02 0.492211D+02 zx -0.407771D+02 -0.604254D+01 -0.672324D+01 zy -0.498813D+02 -0.739164D+01 -0.822431D+01 zz 0.399241D+03 0.591614D+02 0.658259D+02 ---------------------------------------------------------------------- Dipole orientation: 16 4.63824337 -1.02152009 3.62879805 9 -2.69613396 0.64368719 7.32078810 9 -11.41154681 -0.94593512 7.68234706 8 -2.97441563 -0.29071516 -0.74863955 7 -2.87632707 4.72471655 1.70457497 7 2.81608500 -2.00743907 -0.76073579 7 -3.97224528 4.94176481 -0.61200077 7 -5.22765098 8.13123822 1.91877393 7 10.30137261 -2.46435372 -13.07673536 6 -2.41019171 0.01797110 1.85282121 6 -0.51820863 -2.14715772 2.60461026 6 -1.15426737 2.64168737 2.25398078 6 -4.83794639 -0.22474778 3.45248522 6 -1.52274923 -4.76597232 1.83519924 6 2.12066907 -1.76561714 1.57666199 6 -4.88290060 0.08265528 6.07123442 6 -7.15539521 -0.80253972 2.31833485 6 5.37551397 -1.60044358 -1.09670686 6 -7.03896782 -0.14314079 7.53782078 6 -9.37963472 -1.05151405 3.70384679 6 -3.65355948 6.64543537 3.17944986 6 6.66553510 -1.03912198 1.08281267 6 -9.27005140 -0.71355096 6.29474150 6 6.46071259 -1.78982716 -3.65532457 6 -5.36751434 7.00600728 -0.38309040 6 9.07605330 -1.59721071 -4.07484126 6 4.86854064 -2.16951359 -5.74453778 6 10.07186629 -1.76836520 -6.49055216 6 5.84495039 -2.34535951 -8.17115188 6 8.45854550 -2.14437235 -8.56368878 6 9.47602213 -2.32171511 -11.05754611 1 -0.36810072 -2.09222615 4.66083140 1 0.46338213 2.79751757 0.98751796 1 -0.51059195 2.87740001 4.19172695 1 -1.66438763 -4.91933329 -0.21226984 1 -3.38287762 -5.10548491 2.65887445 1 -0.23906813 -6.23048805 2.51744974 1 -3.58554649 1.31881285 -1.40220726 1 -7.19870878 -1.07788861 0.29411780 1 -6.96907448 0.11820670 9.56400920 1 -11.15621465 -1.50115927 2.79599937 1 -3.03455949 6.88718014 5.10704107 1 8.64696644 -0.63940711 1.33783076 1 -6.50552853 7.71219525 -1.92117614 1 10.35856320 -1.32143917 -2.50475358 1 2.85312935 -2.32329877 -5.44219243 1 12.09135360 -1.61849713 -6.78353404 1 4.59422885 -2.63578987 -9.76456213 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.321782D+01 0.817888D+01 0.272818D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.321782D+01 0.817888D+01 0.272818D+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 0.412987D+03 0.611984D+02 0.680924D+02 aniso 0.250334D+03 0.370956D+02 0.412745D+02 xx 0.438986D+03 0.650509D+02 0.723789D+02 yx -0.610146D+01 -0.904142D+00 -0.100599D+01 yy 0.278770D+03 0.413094D+02 0.459629D+02 zx -0.697616D+02 -0.103376D+02 -0.115021D+02 zy 0.280046D+02 0.414986D+01 0.461734D+01 zz 0.521207D+03 0.772349D+02 0.859354D+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,0.7458065165,-1. 7098040963,2.5542818791\F,-3.5769130268,-1.1307594036,1.7568434224\F,- 7.0631745762,-1.201601793,-1.3825349534\O,-0.9214240202,0.2927178143,- 1.3127679642\N,-2.1348517876,2.0808927676,0.7026712944\N,1.5600953297, -1.0144666066,0.2195449033\N,-1.8232363895,2.8058441099,-0.4062189641\ N,-3.4478502861,3.8365129617,0.7693143107\N,8.7090961773,0.9252867774, -1.61165004\C,-1.5873764975,-0.2039651995,-0.1635231709\C,-0.888595243 6,-1.5566454879,0.2305988717\C,-1.4441642678,0.8276517586,0.9896064772 \C,-3.0748696117,-0.4711707758,-0.4789920666\C,-0.8085795818,-2.523943 1616,-0.9638774909\C,0.4813992212,-1.3728356355,0.8438046982\C,-3.9913 956008,-0.919406643,0.4731031169\C,-3.5788520349,-0.2826098326,-1.7705 200602\C,2.6655909735,-0.9694150906,1.0491352232\C,-5.3268261727,-1.17 19829593,0.2063417001\C,-4.9126887695,-0.5216743465,-2.0930255053\C,-3 .1053672627,2.7146138702,1.3866769233\C,2.4099356542,-1.314465467,2.35 29926719\C,-5.7604665246,-0.9626547253,-1.0920690363\C,3.9700828036,-0 .5699312703,0.4907911067\C,-2.6399791158,3.844545769,-0.3220460628\C,5 .1445160849,-0.6113964799,1.2615419941\C,4.0583936244,-0.1338639603,-0 .84133623\C,6.3639134019,-0.2281287258,0.7265479715\C,5.2740270025,0.2 513718047,-1.3875925532\C,6.4380494701,0.2078441027,-0.6062742238\C,7. 6927081748,0.6041219574,-1.1622351832\H,-1.517481832,-2.0122856388,0.9 974245992\H,-0.3857435943,1.0486155674,1.1297565273\H,-1.8508913857,0. 4409715952,1.9213246887\H,-0.1706393689,-2.1172611184,-1.7473070028\H, -1.8011234308,-2.709221115,-1.3782571986\H,-0.3921699292,-3.4788257089 ,-0.6364720091\H,-1.089584883,1.2506722494,-1.3734420238\H,-2.89850784 06,0.0529309668,-2.5410423451\H,-5.9959218642,-1.5168606079,0.98319762 62\H,-5.285682639,-0.3715239951,-3.0978035239\H,-3.5191599248,2.335226 2327,2.3080768652\H,3.0869462339,-1.3571777384,3.1909640988\H,-2.64697 45914,4.6255547631,-1.0668618709\H,5.1135424669,-0.9510821588,2.289097 1451\H,3.1607976149,-0.0996546913,-1.4436774374\H,7.2603721057,-0.2666 651066,1.3325611093\H,5.326820198,0.5867204716,-2.4158943078\\Version= ES64L-G16RevA.03\HF=-1795.8215477\RMSD=1.436e-09\RMSF=3.951e-06\ZeroPo int=0.3557883\Thermal=0.3824241\Dipole=-2.0241378,-1.3851322,2.0829405 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Job cpu time: 1 days 13 hours 33 minutes 53.4 seconds. Elapsed time: 0 days 9 hours 23 minutes 57.1 seconds. File lengths (MBytes): RWF= 2762 Int= 0 D2E= 0 Chk= 68 Scr= 1 Normal termination of Gaussian 16 at Thu Jun 22 01:49:14 2023.